# HG changeset patch # User bgruening # Date 1464986989 14400 # Node ID 18dec59e29aeab733673fa4d151d3329ef1ca6f1 # Parent d9ee79230d31cdb597f6ccbd6ee2cb446c441f3c planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9 diff -r d9ee79230d31 -r 18dec59e29ae docking.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/docking.xml Fri Jun 03 16:49:49 2016 -0400 @@ -0,0 +1,171 @@ + + - Tool to running molecular docking with Autodock Vina + + autodock-vina + + + + + + + + + + + + + + + + + + + + + + + + + + 10.1002/jcc.21334 + + \ No newline at end of file diff -r d9ee79230d31 -r 18dec59e29ae prepare_ligand.xml --- a/prepare_ligand.xml Fri Jun 03 16:49:02 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,148 +0,0 @@ - - - Tool to prepare ligand for Autodock Vina - - mgltools - - - - - - - - - - - - - - - - - - MOLECULE - NuBBE_1 - 21 21 0 0 0 - SMALL - GASTEIGER - - @ATOM - 1 O -0.9469 -0.4359 -3.2099 O.2 1 LIG1 -0.2449 - 2 C -1.2069 0.2449 -2.2351 C.2 1 LIG1 0.3396 - 3 O -1.9353 -0.1138 -1.1515 O.3 1 LIG1 -0.4570 - 4 C -2.3385 -1.4828 -1.0650 C.3 1 LIG1 0.1113 - 5 C -1.7447 -2.0319 0.2001 C.2 1 LIG1 -0.0480 - 6 C -0.5501 -2.6439 0.3381 C.2 1 LIG1 -0.0731 - 7 C 0.4046 -2.8855 -0.8015 C.3 1 LIG1 -0.0437 - 8 C -0.0862 -3.1529 1.6937 C.3 1 LIG1 -0.0285 - 9 C 0.7304 -2.1137 2.4728 C.3 1 LIG1 -0.0308 - 10 C 1.1870 -2.6184 3.8183 C.2 1 LIG1 -0.0850 - 11 C 2.3521 -3.2333 4.1099 C.2 1 LIG1 -0.0796 - 12 C 3.4007 -3.6048 3.0986 C.3 1 LIG1 -0.0440 - 13 C 2.6989 -3.6136 5.5272 C.3 1 LIG1 -0.0440 - 14 C -0.7776 1.6572 -2.0661 C.ar 1 LIG1 0.0627 - 15 C -0.6402 2.2240 -0.7903 C.ar 1 LIG1 -0.0026 - 16 C -0.2486 3.5509 -0.6768 C.ar 1 LIG1 0.1590 - 17 O -0.1045 4.1587 0.5397 O.3 1 LIG1 -0.5033 - 18 C 0.0124 4.3080 -1.8161 C.ar 1 LIG1 0.1583 - 19 O 0.3891 5.6141 -1.6913 O.3 1 LIG1 -0.5033 - 20 C -0.1020 3.7535 -3.0825 C.ar 1 LIG1 -0.0158 - 21 C -0.4936 2.4191 -3.2122 C.ar 1 LIG1 -0.0441 - @BOND - 1 1 2 2 - 2 2 3 1 - 3 3 4 1 - 4 4 5 1 - 5 5 6 2 - 6 6 7 1 - 7 6 8 1 - 8 8 9 1 - 9 9 10 1 - 10 10 11 2 - 11 11 12 1 - 12 11 13 1 - 13 2 14 1 - 14 14 15 ar - 15 15 16 ar - 16 16 17 1 - 17 16 18 ar - 18 18 19 1 - 19 18 20 ar - 20 20 21 ar - 21 14 21 ar - - ** output ** - - The output is a pdbqt molecule file converted from a mol2 molecule file. The pdbqt molecule file looks like the following example: - - REMARK 9 active torsions: - REMARK status: ('A' for Active; 'I' for Inactive) - REMARK 1 A between atoms: C_2 and O_3 - REMARK 2 A between atoms: C_2 and C_14 - REMARK 3 A between atoms: O_3 and C_4 - REMARK 4 A between atoms: C_4 and C_5 - REMARK 5 A between atoms: C_6 and C_8 - REMARK 6 A between atoms: C_8 and C_9 - REMARK 7 A between atoms: C_9 and C_10 - REMARK 8 A between atoms: C_16 and O_17 - REMARK 9 A between atoms: C_19 and O_20 - ROOT - ATOM 1 O LIG d 1 -0.947 -0.436 -3.210 0.00 0.00 -0.259 OA - ATOM 2 C LIG d 1 -1.207 0.245 -2.235 0.00 0.00 0.293 C - ENDROOT - BRANCH 2 3 - ATOM 3 O LIG d 1 -1.935 -0.114 -1.151 0.00 0.00 -0.314 OA - BRANCH 3 4 - ATOM 4 C LIG d 1 -2.338 -1.483 -1.065 0.00 0.00 0.206 C - BRANCH 4 5 - ATOM 5 C LIG d 1 -1.745 -2.032 0.200 0.00 0.00 0.002 C - ATOM 6 C LIG d 1 -0.550 -2.644 0.338 0.00 0.00 -0.085 C - ATOM 7 C LIG d 1 0.405 -2.885 -0.801 0.00 0.00 0.043 C - BRANCH 6 8 - ATOM 8 C LIG d 1 -0.086 -3.153 1.694 0.00 0.00 0.037 C - BRANCH 8 9 - ATOM 9 C LIG d 1 0.730 -2.114 2.473 0.00 0.00 0.031 C - BRANCH 9 10 - ATOM 10 C LIG d 1 1.187 -2.618 3.818 0.00 0.00 -0.024 C - ATOM 11 C LIG d 1 2.352 -3.233 4.110 0.00 0.00 -0.091 C - ATOM 12 C LIG d 1 3.401 -3.605 3.099 0.00 0.00 0.042 C - ATOM 13 C LIG d 1 2.699 -3.614 5.527 0.00 0.00 0.042 C - ENDBRANCH 9 10 - ENDBRANCH 8 9 - ENDBRANCH 6 8 - ENDBRANCH 4 5 - ENDBRANCH 3 4 - ENDBRANCH 2 3 - BRANCH 2 14 - ATOM 14 C LIG d 1 -0.778 1.657 -2.066 0.00 0.00 0.042 A - ATOM 15 C LIG d 1 -0.640 2.224 -0.790 0.00 0.00 0.057 A - ATOM 16 C LIG d 1 -0.249 3.551 -0.677 0.00 0.00 0.099 A - ATOM 17 C LIG d 1 0.012 4.308 -1.816 0.00 0.00 0.098 A - ATOM 18 C LIG d 1 -0.102 3.753 -3.083 0.00 0.00 0.040 A - ATOM 19 C LIG d 1 -0.494 2.419 -3.212 0.00 0.00 0.020 A - BRANCH 16 20 - ATOM 20 O LIG d 1 -0.104 4.159 0.540 0.00 0.00 -0.358 OA - ATOM 21 HO LIG d 1 0.164 5.067 0.617 1.00 0.00 0.217 HD - ENDBRANCH 16 20 - BRANCH 17 22 - ATOM 22 O LIG d 1 0.389 5.614 -1.691 0.00 0.00 -0.358 OA - ATOM 23 HO LIG d 1 0.567 6.131 -2.469 1.00 0.00 0.217 HD - ENDBRANCH 17 22 - ENDBRANCH 2 14 - TORSDOF 9 - - ]]> - - 10.1002/jcc.21334 - - \ No newline at end of file diff -r d9ee79230d31 -r 18dec59e29ae test-data/3u1i_for_DM.pdbqt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/3u1i_for_DM.pdbqt Fri Jun 03 16:49:49 2016 -0400 @@ -0,0 +1,1983 @@ +ATOM 1 C ACE A 49 7.007 -4.529 9.096 1.00 0.00 0.214 C +ATOM 2 O ACE A 49 7.822 -3.710 8.650 1.00 0.00 -0.274 OA +ATOM 3 CH3 ACE A 49 6.132 -5.342 8.166 1.00 0.00 0.117 C +ATOM 4 N ASP A 50 6.886 -4.713 10.549 1.00 65.94 -0.348 N +ATOM 5 HN ASP A 50 6.246 -5.360 11.009 1.00 0.00 0.163 HD +ATOM 6 CA ASP A 50 7.845 -3.806 11.248 1.00 64.98 0.186 C +ATOM 7 C ASP A 50 8.508 -4.537 12.430 1.00 62.63 0.241 C +ATOM 8 O ASP A 50 7.898 -5.423 13.032 1.00 63.05 -0.271 OA +ATOM 9 CB ASP A 50 7.146 -2.511 11.685 1.00 66.87 0.147 C +ATOM 10 CG ASP A 50 8.017 -1.267 11.465 1.00 68.22 0.175 C +ATOM 11 OD1 ASP A 50 9.140 -1.204 12.030 1.00 67.77 -0.648 OA +ATOM 12 OD2 ASP A 50 7.570 -0.351 10.729 1.00 69.97 -0.648 OA +ATOM 13 N LEU A 51 9.760 -4.189 12.730 1.00 60.07 -0.346 N +ATOM 14 HN LEU A 51 10.177 -3.384 12.264 1.00 0.00 0.163 HD +ATOM 15 CA LEU A 51 10.551 -4.934 13.712 1.00 57.24 0.177 C +ATOM 16 C LEU A 51 10.592 -4.245 15.069 1.00 56.84 0.241 C +ATOM 17 O LEU A 51 10.689 -3.020 15.157 1.00 57.09 -0.271 OA +ATOM 18 CB LEU A 51 11.979 -5.179 13.205 1.00 55.78 0.038 C +ATOM 19 CG LEU A 51 12.250 -6.074 11.987 1.00 54.47 -0.020 C +ATOM 20 CD1 LEU A 51 13.717 -6.000 11.623 1.00 52.72 0.009 C +ATOM 21 CD2 LEU A 51 11.857 -7.523 12.233 1.00 53.53 0.009 C +ATOM 22 N THR A 52 10.527 -5.061 16.117 1.00 55.68 -0.344 N +ATOM 23 HN THR A 52 10.475 -6.064 15.941 1.00 0.00 0.163 HD +ATOM 24 CA THR A 52 10.525 -4.607 17.507 1.00 55.35 0.205 C +ATOM 25 C THR A 52 11.729 -5.165 18.262 1.00 53.35 0.243 C +ATOM 26 O THR A 52 12.413 -6.076 17.786 1.00 52.40 -0.271 OA +ATOM 27 CB THR A 52 9.185 -4.964 18.195 1.00 56.95 0.146 C +ATOM 28 CG2 THR A 52 9.344 -5.211 19.697 1.00 57.60 0.042 C +ATOM 29 OG1 THR A 52 8.263 -3.881 18.000 1.00 59.52 -0.393 OA +ATOM 30 HG1 THR A 52 7.441 -4.100 18.422 1.00 0.00 0.210 HD +ATOM 31 N VAL A 53 11.995 -4.605 19.433 1.00 52.78 -0.346 N +ATOM 32 HN VAL A 53 11.340 -3.921 19.813 1.00 0.00 0.163 HD +ATOM 33 CA VAL A 53 13.184 -4.932 20.191 1.00 50.89 0.180 C +ATOM 34 C VAL A 53 12.790 -5.088 21.663 1.00 51.45 0.241 C +ATOM 35 O VAL A 53 12.137 -4.217 22.224 1.00 52.72 -0.271 OA +ATOM 36 CB VAL A 53 14.252 -3.824 19.943 1.00 50.64 0.009 C +ATOM 37 CG1 VAL A 53 15.024 -3.484 21.172 1.00 51.07 0.012 C +ATOM 38 CG2 VAL A 53 15.176 -4.211 18.809 1.00 48.66 0.012 C +ATOM 39 N GLU A 54 13.149 -6.211 22.281 1.00 50.29 -0.346 N +ATOM 40 HN GLU A 54 13.637 -6.942 21.764 1.00 0.00 0.163 HD +ATOM 41 CA GLU A 54 12.846 -6.399 23.696 1.00 50.84 0.177 C +ATOM 42 C GLU A 54 14.024 -6.935 24.512 1.00 49.31 0.241 C +ATOM 43 O GLU A 54 14.646 -7.934 24.159 1.00 47.75 -0.271 OA +ATOM 44 CB GLU A 54 11.551 -7.200 23.896 1.00 51.87 0.045 C +ATOM 45 CG GLU A 54 11.689 -8.703 23.982 1.00 53.50 0.116 C +ATOM 46 CD GLU A 54 10.417 -9.381 24.495 1.00 58.29 0.172 C +ATOM 47 OE1 GLU A 54 10.519 -10.418 25.200 1.00 59.29 -0.648 OA +ATOM 48 OE2 GLU A 54 9.313 -8.875 24.194 1.00 60.50 -0.648 OA +ATOM 49 N LYS A 55 14.318 -6.231 25.596 1.00 49.81 -0.346 N +ATOM 50 HN LYS A 55 13.725 -5.432 25.818 1.00 0.00 0.163 HD +ATOM 51 CA LYS A 55 15.435 -6.521 26.496 1.00 49.61 0.176 C +ATOM 52 C LYS A 55 15.433 -7.962 27.023 1.00 49.10 0.241 C +ATOM 53 O LYS A 55 14.388 -8.498 27.398 1.00 49.80 -0.271 OA +ATOM 54 CB LYS A 55 15.430 -5.512 27.656 1.00 51.67 0.035 C +ATOM 55 CG LYS A 55 16.444 -5.782 28.764 1.00 53.15 0.004 C +ATOM 56 CD LYS A 55 17.798 -5.138 28.513 1.00 52.59 0.027 C +ATOM 57 CE LYS A 55 18.695 -5.400 29.717 1.00 54.63 0.229 C +ATOM 58 NZ LYS A 55 19.546 -4.231 30.076 1.00 55.64 -0.079 N +ATOM 59 HZ1 LYS A 55 20.146 -4.406 30.882 1.00 0.00 0.274 HD +ATOM 60 HZ2 LYS A 55 18.976 -3.397 30.221 1.00 0.00 0.274 HD +ATOM 61 HZ3 LYS A 55 20.095 -3.921 29.274 1.00 0.00 0.274 HD +ATOM 62 N ALA A 56 16.608 -8.585 27.042 1.00 47.34 -0.346 N +ATOM 63 HN ALA A 56 17.456 -8.073 26.801 1.00 0.00 0.163 HD +ATOM 64 CA ALA A 56 16.692 -9.984 27.402 1.00 47.02 0.172 C +ATOM 65 C ALA A 56 17.664 -10.247 28.531 1.00 47.52 0.240 C +ATOM 66 O ALA A 56 17.369 -11.035 29.425 1.00 48.03 -0.271 OA +ATOM 67 CB ALA A 56 17.063 -10.823 26.188 1.00 45.30 0.042 C +ATOM 68 N ALA A 57 18.831 -9.614 28.472 1.00 47.40 -0.346 N +ATOM 69 HN ALA A 57 18.996 -8.942 27.723 1.00 0.00 0.163 HD +ATOM 70 CA ALA A 57 19.878 -9.857 29.450 1.00 48.38 0.172 C +ATOM 71 C ALA A 57 20.936 -8.768 29.396 1.00 49.22 0.240 C +ATOM 72 O ALA A 57 20.924 -7.918 28.499 1.00 48.59 -0.271 OA +ATOM 73 CB ALA A 57 20.517 -11.220 29.217 1.00 47.05 0.042 C +ATOM 74 N ASP A 58 21.845 -8.804 30.367 1.00 50.95 -0.346 N +ATOM 75 HN ASP A 58 21.740 -9.493 31.112 1.00 0.00 0.163 HD +ATOM 76 CA ASP A 58 22.977 -7.903 30.407 1.00 52.21 0.186 C +ATOM 77 C ASP A 58 24.199 -8.608 29.832 1.00 51.46 0.241 C +ATOM 78 O ASP A 58 24.271 -9.834 29.816 1.00 50.73 -0.271 OA +ATOM 79 CB ASP A 58 23.244 -7.450 31.837 1.00 54.35 0.147 C +ATOM 80 CG ASP A 58 22.032 -6.781 32.479 1.00 57.96 0.175 C +ATOM 81 OD1 ASP A 58 21.537 -5.747 31.958 1.00 60.34 -0.648 OA +ATOM 82 OD2 ASP A 58 21.585 -7.283 33.532 1.00 61.68 -0.648 OA +ATOM 83 N VAL A 59 25.159 -7.818 29.361 1.00 51.93 -0.346 N +ATOM 84 HN VAL A 59 25.021 -6.808 29.389 1.00 0.00 0.163 HD +ATOM 85 CA VAL A 59 26.402 -8.342 28.806 1.00 51.47 0.180 C +ATOM 86 C VAL A 59 27.371 -8.648 29.947 1.00 52.93 0.241 C +ATOM 87 O VAL A 59 28.218 -7.826 30.311 1.00 54.27 -0.271 OA +ATOM 88 CB VAL A 59 27.017 -7.351 27.785 1.00 51.18 0.009 C +ATOM 89 CG1 VAL A 59 28.341 -7.871 27.245 1.00 51.14 0.012 C +ATOM 90 CG2 VAL A 59 26.045 -7.102 26.641 1.00 49.80 0.012 C +ATOM 91 N THR A 60 27.234 -9.839 30.516 1.00 53.06 -0.344 N +ATOM 92 HN THR A 60 26.563 -10.502 30.128 1.00 0.00 0.163 HD +ATOM 93 CA THR A 60 28.019 -10.220 31.680 1.00 54.65 0.205 C +ATOM 94 C THR A 60 28.498 -11.657 31.566 1.00 53.64 0.243 C +ATOM 95 O THR A 60 27.740 -12.545 31.181 1.00 52.52 -0.271 OA +ATOM 96 CB THR A 60 27.218 -10.031 33.009 1.00 56.79 0.146 C +ATOM 97 CG2 THR A 60 27.313 -8.588 33.521 1.00 58.74 0.042 C +ATOM 98 OG1 THR A 60 25.836 -10.335 32.787 1.00 57.23 -0.393 OA +ATOM 99 HG1 THR A 60 25.349 -10.220 33.595 1.00 0.00 0.210 HD +ATOM 100 N TRP A 61 29.768 -11.866 31.896 1.00 54.07 -0.346 N +ATOM 101 HN TRP A 61 30.345 -11.055 32.120 1.00 0.00 0.163 HD +ATOM 102 CA TRP A 61 30.384 -13.182 31.957 1.00 53.78 0.175 C +ATOM 103 C TRP A 61 29.875 -13.914 33.193 1.00 55.30 0.224 C +ATOM 104 O TRP A 61 30.037 -13.379 34.289 1.00 57.23 -0.277 OA +ATOM 105 CB TRP A 61 31.889 -12.959 32.077 1.00 54.41 0.075 C +ATOM 106 CG TRP A 61 32.745 -14.175 32.125 1.00 53.97 -0.028 A +ATOM 107 CD1 TRP A 61 33.064 -14.906 33.228 1.00 54.41 0.096 A +ATOM 108 CD2 TRP A 61 33.447 -14.777 31.026 1.00 52.46 -0.002 A +ATOM 109 CE2 TRP A 61 34.159 -15.881 31.542 1.00 52.74 0.042 A +ATOM 110 CE3 TRP A 61 33.541 -14.492 29.656 1.00 50.42 0.014 A +ATOM 111 NE1 TRP A 61 33.909 -15.932 32.888 1.00 53.79 -0.365 N +ATOM 112 HE1 TRP A 61 34.290 -16.623 33.534 1.00 0.00 0.165 HD +ATOM 113 CZ2 TRP A 61 34.951 -16.708 30.736 1.00 51.57 0.030 A +ATOM 114 CZ3 TRP A 61 34.332 -15.312 28.854 1.00 49.96 0.001 A +ATOM 115 CH2 TRP A 61 35.025 -16.408 29.399 1.00 50.68 0.002 A +ATOM 116 N GLU A 62 29.235 -15.087 33.057 1.00 54.50 -0.225 NA +ATOM 117 CA AGLU A 62 28.880 -15.846 34.258 0.50 56.20 0.151 C +ATOM 118 CA BGLU A 62 28.856 -15.871 34.240 0.50 55.95 0.151 C +ATOM 119 C GLU A 62 29.941 -16.877 34.625 1.00 56.78 0.178 C +ATOM 120 O GLU A 62 30.438 -17.622 33.778 1.00 55.13 -0.280 OA +ATOM 121 CB AGLU A 62 27.436 -16.401 34.272 0.50 55.89 0.040 C +ATOM 122 CB BGLU A 62 27.470 -16.533 34.112 0.50 55.29 0.040 C +ATOM 123 CG AGLU A 62 26.891 -16.966 32.975 0.50 55.13 0.115 C +ATOM 124 CG BGLU A 62 27.419 -17.866 33.369 0.50 54.25 0.115 C +ATOM 125 CD AGLU A 62 25.357 -17.085 32.971 0.50 56.34 0.172 C +ATOM 126 CD BGLU A 62 26.500 -18.881 34.039 0.50 54.71 0.172 C +ATOM 127 OE1AGLU A 62 24.823 -18.046 32.362 0.50 55.24 -0.648 OA +ATOM 128 OE2AGLU A 62 24.687 -16.217 33.579 0.50 57.15 -0.648 OA +ATOM 129 OE1BGLU A 62 25.377 -19.107 33.537 0.50 53.86 -0.648 OA +ATOM 130 OE2BGLU A 62 26.903 -19.450 35.075 0.50 56.43 -0.648 OA +ATOM 131 N GLU A 63 30.289 -16.876 35.909 1.00 59.31 -0.352 N +ATOM 132 HN GLU A 63 29.734 -16.314 36.554 1.00 0.00 0.163 HD +ATOM 133 CA GLU A 63 31.418 -17.630 36.454 1.00 60.91 0.176 C +ATOM 134 C GLU A 63 31.374 -19.158 36.309 1.00 60.10 0.241 C +ATOM 135 O GLU A 63 32.360 -19.777 35.898 1.00 60.31 -0.271 OA +ATOM 136 CB GLU A 63 31.642 -17.219 37.911 1.00 63.91 0.045 C +ATOM 137 CG GLU A 63 31.901 -15.712 38.066 1.00 66.72 0.116 C +ATOM 138 CD GLU A 63 32.033 -15.258 39.510 1.00 72.67 0.172 C +ATOM 139 OE1 GLU A 63 31.946 -16.109 40.431 1.00 75.89 -0.648 OA +ATOM 140 OE2 GLU A 63 32.226 -14.039 39.724 1.00 74.54 -0.648 OA +ATOM 141 N GLU A 64 30.250 -19.785 36.617 1.00 59.24 -0.346 N +ATOM 142 HN GLU A 64 29.417 -19.267 36.897 1.00 0.00 0.163 HD +ATOM 143 CA GLU A 64 30.241 -21.242 36.543 1.00 58.15 0.177 C +ATOM 144 C GLU A 64 29.492 -21.754 35.306 1.00 55.35 0.241 C +ATOM 145 O GLU A 64 28.672 -22.670 35.381 1.00 55.76 -0.271 OA +ATOM 146 CB GLU A 64 29.769 -21.843 37.870 1.00 60.07 0.045 C +ATOM 147 CG GLU A 64 30.695 -21.454 39.037 1.00 63.27 0.116 C +ATOM 148 CD GLU A 64 30.317 -22.082 40.371 1.00 67.53 0.172 C +ATOM 149 OE1 GLU A 64 29.225 -22.680 40.463 1.00 68.43 -0.648 OA +ATOM 150 OE2 GLU A 64 31.113 -21.972 41.337 1.00 70.03 -0.648 OA +ATOM 151 N ALA A 65 29.807 -21.153 34.161 1.00 52.62 -0.346 N +ATOM 152 HN ALA A 65 30.560 -20.465 34.164 1.00 0.00 0.163 HD +ATOM 153 CA ALA A 65 29.123 -21.434 32.899 1.00 49.66 0.172 C +ATOM 154 C ALA A 65 29.403 -22.834 32.377 1.00 48.84 0.240 C +ATOM 155 O ALA A 65 30.526 -23.338 32.486 1.00 49.19 -0.271 OA +ATOM 156 CB ALA A 65 29.513 -20.421 31.860 1.00 47.95 0.042 C +ATOM 157 N GLU A 66 28.372 -23.454 31.810 1.00 47.36 -0.346 N +ATOM 158 HN GLU A 66 27.454 -23.011 31.835 1.00 0.00 0.163 HD +ATOM 159 CA GLU A 66 28.514 -24.743 31.156 1.00 46.55 0.177 C +ATOM 160 C GLU A 66 29.504 -24.582 30.011 1.00 44.39 0.241 C +ATOM 161 O GLU A 66 29.393 -23.625 29.226 1.00 44.16 -0.271 OA +ATOM 162 CB GLU A 66 27.154 -25.238 30.647 1.00 46.56 0.045 C +ATOM 163 CG GLU A 66 27.210 -26.553 29.845 1.00 49.84 0.116 C +ATOM 164 CD GLU A 66 25.845 -27.017 29.308 1.00 55.31 0.172 C +ATOM 165 OE1 GLU A 66 24.824 -26.947 30.052 1.00 57.42 -0.648 OA +ATOM 166 OE2 GLU A 66 25.804 -27.484 28.138 1.00 56.67 -0.648 OA +ATOM 167 N GLN A 67 30.489 -25.480 29.941 1.00 43.09 -0.346 N +ATOM 168 HN GLN A 67 30.562 -26.188 30.672 1.00 0.00 0.163 HD +ATOM 169 CA GLN A 67 31.466 -25.485 28.855 1.00 40.79 0.177 C +ATOM 170 C GLN A 67 31.056 -26.498 27.810 1.00 40.00 0.241 C +ATOM 171 O GLN A 67 30.545 -27.575 28.132 1.00 40.30 -0.271 OA +ATOM 172 CB GLN A 67 32.866 -25.830 29.353 1.00 41.75 0.044 C +ATOM 173 CG GLN A 67 33.454 -24.857 30.328 1.00 41.11 0.105 C +ATOM 174 CD GLN A 67 34.584 -25.466 31.109 1.00 42.72 0.215 C +ATOM 175 NE2 GLN A 67 35.329 -26.350 30.469 1.00 44.44 -0.370 N +ATOM 176 1HE2 GLN A 67 35.161 -26.608 29.497 1.00 0.00 0.159 HD +ATOM 177 2HE2 GLN A 67 36.096 -26.763 30.999 1.00 0.00 0.159 HD +ATOM 178 OE1 GLN A 67 34.787 -25.155 32.281 1.00 43.79 -0.274 OA +ATOM 179 N THR A 68 31.280 -26.155 26.550 1.00 38.87 -0.344 N +ATOM 180 HN THR A 68 31.787 -25.295 26.343 1.00 0.00 0.163 HD +ATOM 181 CA THR A 68 30.811 -26.991 25.462 1.00 38.80 0.205 C +ATOM 182 C THR A 68 31.415 -26.551 24.156 1.00 38.25 0.243 C +ATOM 183 O THR A 68 31.896 -25.421 24.037 1.00 38.65 -0.271 OA +ATOM 184 CB THR A 68 29.253 -26.949 25.351 1.00 38.12 0.146 C +ATOM 185 CG2 THR A 68 28.771 -25.547 25.124 1.00 37.40 0.042 C +ATOM 186 OG1 THR A 68 28.824 -27.777 24.270 1.00 38.65 -0.393 OA +ATOM 187 HG1 THR A 68 29.129 -28.665 24.414 1.00 0.00 0.210 HD +ATOM 188 N GLY A 69 31.385 -27.436 23.172 1.00 38.38 -0.350 N +ATOM 189 HN GLY A 69 31.020 -28.372 23.350 1.00 0.00 0.163 HD +ATOM 190 CA GLY A 69 31.864 -27.095 21.840 1.00 38.48 0.225 C +ATOM 191 C GLY A 69 33.127 -27.845 21.494 1.00 39.34 0.236 C +ATOM 192 O GLY A 69 33.523 -28.750 22.212 1.00 39.78 -0.272 OA +ATOM 193 N VAL A 70 33.743 -27.453 20.379 1.00 40.00 -0.346 N +ATOM 194 HN VAL A 70 33.383 -26.627 19.902 1.00 0.00 0.163 HD +ATOM 195 CA VAL A 70 34.902 -28.129 19.793 1.00 41.41 0.180 C +ATOM 196 C VAL A 70 35.755 -27.063 19.116 1.00 41.69 0.241 C +ATOM 197 O VAL A 70 35.232 -26.060 18.660 1.00 40.80 -0.271 OA +ATOM 198 CB VAL A 70 34.475 -29.190 18.706 1.00 42.10 0.009 C +ATOM 199 CG1 VAL A 70 35.675 -29.990 18.223 1.00 43.16 0.012 C +ATOM 200 CG2 VAL A 70 33.394 -30.156 19.221 1.00 41.89 0.012 C +ATOM 201 N SER A 71 37.063 -27.290 19.048 1.00 43.57 -0.344 N +ATOM 202 HN SER A 71 37.430 -28.139 19.478 1.00 0.00 0.163 HD +ATOM 203 CA SER A 71 37.996 -26.389 18.391 1.00 44.30 0.200 C +ATOM 204 C SER A 71 38.427 -26.909 17.012 1.00 45.59 0.243 C +ATOM 205 O SER A 71 39.373 -27.688 16.916 1.00 47.27 -0.271 OA +ATOM 206 CB SER A 71 39.246 -26.201 19.258 1.00 45.37 0.199 C +ATOM 207 OG SER A 71 38.950 -25.442 20.412 1.00 45.59 -0.398 OA +ATOM 208 HG SER A 71 39.725 -25.325 20.949 1.00 0.00 0.209 HD +ATOM 209 N HIS A 72 37.755 -26.451 15.955 1.00 45.24 -0.346 N +ATOM 210 HN HIS A 72 36.968 -25.821 16.114 1.00 0.00 0.163 HD +ATOM 211 CA HIS A 72 38.096 -26.812 14.570 1.00 46.53 0.182 C +ATOM 212 C HIS A 72 39.124 -25.863 13.995 1.00 47.57 0.241 C +ATOM 213 O HIS A 72 39.169 -24.698 14.356 1.00 47.83 -0.271 OA +ATOM 214 CB HIS A 72 36.852 -26.770 13.672 1.00 45.24 0.093 C +ATOM 215 CG HIS A 72 35.797 -27.759 14.051 1.00 44.98 0.028 A +ATOM 216 CD2 HIS A 72 34.613 -27.598 14.689 1.00 44.34 0.114 A +ATOM 217 ND1 HIS A 72 35.894 -29.101 13.758 1.00 45.74 -0.354 N +ATOM 218 HD1 HIS A 72 36.676 -29.544 13.276 1.00 0.00 0.166 HD +ATOM 219 CE1 HIS A 72 34.817 -29.726 14.198 1.00 45.63 0.180 A +ATOM 220 NE2 HIS A 72 34.023 -28.837 14.768 1.00 45.21 -0.360 N +ATOM 221 HE2 HIS A 72 33.119 -29.037 15.197 1.00 0.00 0.166 HD +ATOM 222 N ASN A 73 39.944 -26.357 13.087 1.00 49.51 -0.346 N +ATOM 223 HN ASN A 73 39.924 -27.356 12.882 1.00 0.00 0.163 HD +ATOM 224 CA ASN A 73 40.875 -25.500 12.375 1.00 51.33 0.185 C +ATOM 225 C ASN A 73 40.695 -25.682 10.882 1.00 51.59 0.241 C +ATOM 226 O ASN A 73 41.141 -26.679 10.313 1.00 53.11 -0.271 OA +ATOM 227 CB ASN A 73 42.314 -25.773 12.808 1.00 53.56 0.137 C +ATOM 228 CG ASN A 73 42.727 -24.917 14.002 1.00 56.24 0.217 C +ATOM 229 ND2 ASN A 73 42.218 -25.248 15.196 1.00 55.92 -0.370 N +ATOM 230 1HD2 ASN A 73 42.494 -24.676 15.994 1.00 0.00 0.159 HD +ATOM 231 2HD2 ASN A 73 41.595 -26.045 15.328 1.00 0.00 0.159 HD +ATOM 232 OD1 ASN A 73 43.482 -23.952 13.842 1.00 59.75 -0.274 OA +ATOM 233 N LEU A 74 40.028 -24.720 10.255 1.00 49.90 -0.346 N +ATOM 234 HN LEU A 74 39.833 -23.844 10.739 1.00 0.00 0.163 HD +ATOM 235 CA LEU A 74 39.574 -24.902 8.888 1.00 49.89 0.177 C +ATOM 236 C LEU A 74 40.011 -23.762 7.993 1.00 50.43 0.241 C +ATOM 237 O LEU A 74 40.145 -22.632 8.446 1.00 49.93 -0.271 OA +ATOM 238 CB LEU A 74 38.041 -25.040 8.862 1.00 48.42 0.038 C +ATOM 239 CG LEU A 74 37.501 -26.299 9.560 1.00 47.34 -0.020 C +ATOM 240 CD1 LEU A 74 36.102 -26.068 10.049 1.00 44.74 0.009 C +ATOM 241 CD2 LEU A 74 37.581 -27.537 8.667 1.00 46.68 0.009 C +ATOM 242 N MET A 75 40.226 -24.070 6.721 1.00 51.67 -0.346 N +ATOM 243 HN MET A 75 40.180 -25.047 6.432 1.00 0.00 0.163 HD +ATOM 244 CA MET A 75 40.525 -23.052 5.729 1.00 52.85 0.177 C +ATOM 245 C MET A 75 39.245 -22.698 4.996 1.00 51.65 0.241 C +ATOM 246 O MET A 75 38.527 -23.575 4.493 1.00 51.77 -0.271 OA +ATOM 247 CB MET A 75 41.602 -23.531 4.748 1.00 55.39 0.045 C +ATOM 248 CG MET A 75 42.820 -24.108 5.437 1.00 58.84 0.076 C +ATOM 249 SD MET A 75 44.349 -23.939 4.504 1.00 67.93 -0.173 SA +ATOM 250 CE MET A 75 44.614 -22.159 4.527 1.00 67.15 0.089 C +ATOM 251 N ILE A 76 38.959 -21.407 4.944 1.00 50.64 -0.346 N +ATOM 252 HN ILE A 76 39.612 -20.735 5.347 1.00 0.00 0.163 HD +ATOM 253 CA ILE A 76 37.737 -20.927 4.326 1.00 49.73 0.180 C +ATOM 254 C ILE A 76 38.007 -19.739 3.408 1.00 51.09 0.241 C +ATOM 255 O ILE A 76 39.046 -19.071 3.516 1.00 52.21 -0.271 OA +ATOM 256 CB ILE A 76 36.678 -20.524 5.391 1.00 47.80 0.013 C +ATOM 257 CG1 ILE A 76 37.214 -19.397 6.283 1.00 46.24 0.002 C +ATOM 258 CG2 ILE A 76 36.244 -21.754 6.218 1.00 46.00 0.012 C +ATOM 259 CD1 ILE A 76 36.155 -18.504 6.867 1.00 43.64 0.005 C +ATOM 260 N THR A 77 37.082 -19.497 2.485 1.00 51.04 -0.344 N +ATOM 261 HN THR A 77 36.405 -20.223 2.251 1.00 0.00 0.163 HD +ATOM 262 CA THR A 77 37.020 -18.214 1.804 1.00 51.35 0.205 C +ATOM 263 C THR A 77 35.697 -17.567 2.187 1.00 49.02 0.243 C +ATOM 264 O THR A 77 34.713 -18.265 2.450 1.00 47.56 -0.271 OA +ATOM 265 CB THR A 77 37.162 -18.331 0.264 1.00 53.63 0.146 C +ATOM 266 CG2 THR A 77 38.556 -18.837 -0.125 1.00 55.87 0.042 C +ATOM 267 OG1 THR A 77 36.179 -19.237 -0.246 1.00 54.66 -0.393 OA +ATOM 268 HG1 THR A 77 35.315 -18.923 -0.005 1.00 0.00 0.210 HD +ATOM 269 N VAL A 78 35.699 -16.239 2.270 1.00 48.30 -0.346 N +ATOM 270 HN VAL A 78 36.585 -15.742 2.174 1.00 0.00 0.163 HD +ATOM 271 CA VAL A 78 34.485 -15.471 2.492 1.00 47.02 0.180 C +ATOM 272 C VAL A 78 34.257 -14.707 1.204 1.00 48.45 0.241 C +ATOM 273 O VAL A 78 35.114 -13.941 0.794 1.00 49.60 -0.271 OA +ATOM 274 CB VAL A 78 34.629 -14.468 3.665 1.00 45.79 0.009 C +ATOM 275 CG1 VAL A 78 33.282 -13.855 4.017 1.00 42.87 0.012 C +ATOM 276 CG2 VAL A 78 35.238 -15.142 4.889 1.00 45.01 0.012 C +ATOM 277 N ASP A 79 33.135 -14.929 0.533 1.00 48.81 -0.345 N +ATOM 278 HN ASP A 79 32.492 -15.673 0.804 1.00 0.00 0.163 HD +ATOM 279 CA ASP A 79 32.859 -14.069 -0.604 1.00 50.42 0.186 C +ATOM 280 C ASP A 79 32.063 -12.821 -0.242 1.00 48.91 0.241 C +ATOM 281 O ASP A 79 31.597 -12.667 0.894 1.00 46.98 -0.271 OA +ATOM 282 CB ASP A 79 32.360 -14.802 -1.867 1.00 52.70 0.147 C +ATOM 283 CG ASP A 79 31.272 -15.782 -1.593 1.00 54.09 0.175 C +ATOM 284 OD1 ASP A 79 30.193 -15.342 -1.151 1.00 58.66 -0.648 OA +ATOM 285 OD2 ASP A 79 31.483 -16.988 -1.857 1.00 56.65 -0.648 OA +ATOM 286 N ASP A 80 31.954 -11.918 -1.214 1.00 49.52 -0.345 N +ATOM 287 HN ASP A 80 32.209 -12.185 -2.165 1.00 0.00 0.163 HD +ATOM 288 CA ASP A 80 31.484 -10.566 -0.967 1.00 48.36 0.186 C +ATOM 289 C ASP A 80 30.086 -10.529 -0.346 1.00 46.04 0.241 C +ATOM 290 O ASP A 80 29.791 -9.619 0.424 1.00 44.73 -0.271 OA +ATOM 291 CB ASP A 80 31.587 -9.719 -2.244 1.00 50.76 0.147 C +ATOM 292 CG ASP A 80 33.041 -9.349 -2.594 1.00 53.72 0.175 C +ATOM 293 OD1 ASP A 80 33.916 -9.446 -1.700 1.00 53.30 -0.648 OA +ATOM 294 OD2 ASP A 80 33.310 -8.949 -3.756 1.00 56.16 -0.648 OA +ATOM 295 N ASP A 81 29.258 -11.537 -0.637 1.00 44.75 -0.345 N +ATOM 296 HN ASP A 81 29.583 -12.289 -1.244 1.00 0.00 0.163 HD +ATOM 297 CA ASP A 81 27.887 -11.587 -0.102 1.00 43.24 0.186 C +ATOM 298 C ASP A 81 27.809 -12.123 1.337 1.00 40.96 0.241 C +ATOM 299 O ASP A 81 26.716 -12.256 1.911 1.00 39.36 -0.271 OA +ATOM 300 CB ASP A 81 26.956 -12.377 -1.032 1.00 44.11 0.147 C +ATOM 301 CG ASP A 81 27.244 -13.882 -1.042 1.00 45.84 0.175 C +ATOM 302 OD1 ASP A 81 28.051 -14.381 -0.220 1.00 46.23 -0.648 OA +ATOM 303 OD2 ASP A 81 26.644 -14.581 -1.888 1.00 49.63 -0.648 OA +ATOM 304 N GLY A 82 28.973 -12.440 1.898 1.00 39.98 -0.351 N +ATOM 305 HN GLY A 82 29.824 -12.365 1.340 1.00 0.00 0.163 HD +ATOM 306 CA GLY A 82 29.077 -12.891 3.283 1.00 38.88 0.225 C +ATOM 307 C GLY A 82 29.100 -14.402 3.468 1.00 38.16 0.236 C +ATOM 308 O GLY A 82 29.236 -14.890 4.584 1.00 37.63 -0.272 OA +ATOM 309 N THR A 83 28.954 -15.144 2.379 1.00 38.94 -0.344 N +ATOM 310 HN THR A 83 28.829 -14.686 1.476 1.00 0.00 0.163 HD +ATOM 311 CA THR A 83 28.969 -16.600 2.445 1.00 38.60 0.205 C +ATOM 312 C THR A 83 30.371 -17.148 2.753 1.00 38.97 0.243 C +ATOM 313 O THR A 83 31.358 -16.829 2.082 1.00 39.46 -0.271 OA +ATOM 314 CB THR A 83 28.419 -17.229 1.146 1.00 40.03 0.146 C +ATOM 315 CG2 THR A 83 28.314 -18.753 1.266 1.00 39.20 0.042 C +ATOM 316 OG1 THR A 83 27.124 -16.682 0.860 1.00 39.81 -0.393 OA +ATOM 317 HG1 THR A 83 26.786 -17.069 0.061 1.00 0.00 0.210 HD +ATOM 318 N MET A 84 30.439 -17.959 3.797 1.00 38.50 -0.346 N +ATOM 319 HN MET A 84 29.613 -18.090 4.380 1.00 0.00 0.163 HD +ATOM 320 CA MET A 84 31.655 -18.663 4.130 1.00 39.95 0.177 C +ATOM 321 C MET A 84 31.608 -20.063 3.522 1.00 41.38 0.241 C +ATOM 322 O MET A 84 30.561 -20.723 3.544 1.00 40.48 -0.271 OA +ATOM 323 CB MET A 84 31.845 -18.685 5.643 1.00 38.69 0.045 C +ATOM 324 CG MET A 84 31.909 -17.280 6.247 1.00 39.30 0.076 C +ATOM 325 SD MET A 84 31.504 -17.183 8.002 1.00 41.47 -0.173 SA +ATOM 326 CE MET A 84 33.050 -17.747 8.723 1.00 40.80 0.089 C +ATOM 327 N ARG A 85 32.733 -20.481 2.940 1.00 43.64 -0.346 N +ATOM 328 HN ARG A 85 33.538 -19.855 2.938 1.00 0.00 0.163 HD +ATOM 329 CA ARG A 85 32.873 -21.799 2.301 1.00 46.73 0.176 C +ATOM 330 C ARG A 85 34.177 -22.456 2.732 1.00 47.82 0.241 C +ATOM 331 O ARG A 85 35.222 -21.820 2.704 1.00 48.25 -0.271 OA +ATOM 332 CB ARG A 85 32.855 -21.667 0.769 1.00 48.85 0.036 C +ATOM 333 CG ARG A 85 31.472 -21.818 0.148 1.00 51.19 0.023 C +ATOM 334 CD ARG A 85 31.242 -20.936 -1.099 1.00 57.01 0.138 C +ATOM 335 NE ARG A 85 29.814 -20.937 -1.470 1.00 59.55 -0.227 N +ATOM 336 HE ARG A 85 29.253 -21.733 -1.166 1.00 0.00 0.177 HD +ATOM 337 CZ ARG A 85 29.194 -19.985 -2.170 1.00 61.04 0.665 C +ATOM 338 NH1 ARG A 85 29.854 -18.916 -2.603 1.00 62.58 -0.235 N +ATOM 339 1HH1 ARG A 85 30.849 -18.828 -2.397 1.00 0.00 0.174 HD +ATOM 340 2HH1 ARG A 85 29.380 -18.188 -3.138 1.00 0.00 0.174 HD +ATOM 341 NH2 ARG A 85 27.899 -20.099 -2.438 1.00 61.01 -0.235 N +ATOM 342 1HH2 ARG A 85 27.392 -20.920 -2.106 1.00 0.00 0.174 HD +ATOM 343 2HH2 ARG A 85 27.425 -19.371 -2.973 1.00 0.00 0.174 HD +ATOM 344 N ILE A 86 34.116 -23.722 3.130 1.00 49.07 -0.346 N +ATOM 345 HN ILE A 86 33.211 -24.190 3.177 1.00 0.00 0.163 HD +ATOM 346 CA ILE A 86 35.324 -24.455 3.502 1.00 51.21 0.180 C +ATOM 347 C ILE A 86 36.139 -24.787 2.247 1.00 54.67 0.241 C +ATOM 348 O ILE A 86 35.615 -25.379 1.297 1.00 55.58 -0.271 OA +ATOM 349 CB ILE A 86 35.008 -25.758 4.293 1.00 50.57 0.013 C +ATOM 350 CG1 ILE A 86 34.305 -25.431 5.611 1.00 48.51 0.002 C +ATOM 351 CG2 ILE A 86 36.299 -26.570 4.546 1.00 51.41 0.012 C +ATOM 352 CD1 ILE A 86 33.899 -26.655 6.441 1.00 48.15 0.005 C +ATOM 353 N LYS A 87 37.414 -24.398 2.248 1.00 57.33 -0.346 N +ATOM 354 HN LYS A 87 37.775 -23.881 3.050 1.00 0.00 0.163 HD +ATOM 355 CA LYS A 87 38.315 -24.695 1.123 1.00 61.66 0.176 C +ATOM 356 C LYS A 87 38.439 -26.198 0.853 1.00 63.99 0.241 C +ATOM 357 O LYS A 87 38.828 -26.983 1.736 1.00 63.66 -0.271 OA +ATOM 358 CB LYS A 87 39.690 -24.044 1.314 1.00 62.54 0.035 C +ATOM 359 CG LYS A 87 39.619 -22.527 1.524 1.00 62.86 0.004 C +ATOM 360 CD LYS A 87 40.564 -21.759 0.610 1.00 66.96 0.027 C +ATOM 361 CE LYS A 87 42.006 -21.769 1.092 1.00 68.91 0.229 C +ATOM 362 NZ LYS A 87 42.735 -20.625 0.470 1.00 71.15 -0.079 N +ATOM 363 HZ1 LYS A 87 43.702 -20.632 0.793 1.00 0.00 0.274 HD +ATOM 364 HZ2 LYS A 87 42.274 -19.731 0.642 1.00 0.00 0.274 HD +ATOM 365 HZ3 LYS A 87 42.666 -20.628 -0.548 1.00 0.00 0.274 HD +ATOM 366 N ASP A 88 38.106 -26.579 -0.384 1.00 67.18 -0.346 N +ATOM 367 HN ASP A 88 37.985 -25.862 -1.099 1.00 0.00 0.163 HD +ATOM 368 CA ASP A 88 37.906 -27.987 -0.759 1.00 69.60 0.186 C +ATOM 369 C ASP A 88 39.036 -28.560 -1.615 1.00 72.46 0.240 C +ATOM 370 O ASP A 88 39.492 -27.913 -2.564 1.00 73.87 -0.271 OA +ATOM 371 CB ASP A 88 36.561 -28.158 -1.484 1.00 70.09 0.147 C +ATOM 372 CG ASP A 88 35.802 -29.406 -1.030 1.00 71.40 0.175 C +ATOM 373 OD1 ASP A 88 36.358 -30.531 -1.161 1.00 73.95 -0.648 OA +ATOM 374 OD2 ASP A 88 34.647 -29.254 -0.547 1.00 70.83 -0.648 OA +ATOM 375 N NME A 89 39.584 -29.889 -1.307 1.00 0.00 -0.364 N +ATOM 376 CH3 NME A 89 40.628 -30.149 -2.283 1.00 0.00 0.149 C +ATOM 377 H NME A 89 39.285 -30.515 -0.546 1.00 0.00 0.161 HD +TER 378 NME A 89 +ATOM 378 N SER B 1 26.648 -7.673 -2.859 1.00 0.00 -0.064 N +ATOM 379 HN1 SER B 1 26.866 -8.667 -2.924 1.00 0.00 0.275 HD +ATOM 380 HN2 SER B 1 26.930 -7.168 -3.699 1.00 0.00 0.275 HD +ATOM 381 HN3 SER B 1 25.644 -7.501 -2.908 1.00 0.00 0.275 HD +ATOM 382 CA SER B 1 27.233 -7.101 -1.667 1.00 0.00 0.297 C +ATOM 383 C SER B 1 26.907 -5.612 -1.569 1.00 0.00 0.250 C +ATOM 384 O SER B 1 26.593 -4.961 -2.565 1.00 0.00 -0.271 OA +ATOM 385 CB SER B 1 28.738 -7.296 -1.671 1.00 0.00 0.206 C +ATOM 386 OG SER B 1 29.236 -7.088 -0.366 1.00 0.00 -0.398 OA +ATOM 387 HG SER B 1 30.178 -7.210 -0.369 1.00 0.00 0.209 HD +ATOM 388 N GLY B 2 26.992 -5.077 -0.362 1.00 0.00 -0.350 N +ATOM 389 HN GLY B 2 27.166 -5.684 0.439 1.00 0.00 0.163 HD +ATOM 390 CA GLY B 2 26.845 -3.656 -0.149 1.00 0.00 0.225 C +ATOM 391 C GLY B 2 27.507 -3.217 1.137 1.00 0.00 0.236 C +ATOM 392 O GLY B 2 27.706 -4.018 2.056 1.00 0.00 -0.272 OA +ATOM 393 N VAL B 3 27.859 -1.940 1.192 1.00 0.00 -0.346 N +ATOM 394 HN VAL B 3 27.799 -1.378 0.343 1.00 0.00 0.163 HD +ATOM 395 CA VAL B 3 28.331 -1.303 2.427 1.00 0.00 0.180 C +ATOM 396 C VAL B 3 27.578 0.004 2.597 1.00 0.00 0.241 C +ATOM 397 O VAL B 3 27.337 0.706 1.625 1.00 0.00 -0.271 OA +ATOM 398 CB VAL B 3 29.872 -1.016 2.402 1.00 0.00 0.009 C +ATOM 399 CG1 VAL B 3 30.313 -0.287 3.660 1.00 0.00 0.012 C +ATOM 400 CG2 VAL B 3 30.645 -2.304 2.281 1.00 0.00 0.012 C +ATOM 401 N LEU B 4 27.196 0.313 3.824 1.00 0.00 -0.346 N +ATOM 402 HN LEU B 4 27.328 -0.369 4.571 1.00 0.00 0.163 HD +ATOM 403 CA LEU B 4 26.593 1.599 4.139 1.00 0.00 0.177 C +ATOM 404 C LEU B 4 27.374 2.234 5.277 1.00 0.00 0.241 C +ATOM 405 O LEU B 4 27.809 1.537 6.184 1.00 0.00 -0.271 OA +ATOM 406 CB LEU B 4 25.126 1.423 4.523 1.00 0.00 0.038 C +ATOM 407 CG LEU B 4 24.372 2.659 5.006 1.00 0.00 -0.020 C +ATOM 408 CD1 LEU B 4 23.722 3.410 3.838 1.00 0.00 0.009 C +ATOM 409 CD2 LEU B 4 23.339 2.252 6.040 1.00 0.00 0.009 C +ATOM 410 N TRP B 5 27.581 3.544 5.202 1.00 0.00 -0.346 N +ATOM 411 HN TRP B 5 27.259 4.044 4.373 1.00 0.00 0.163 HD +ATOM 412 CA TRP B 5 28.256 4.302 6.265 1.00 0.00 0.181 C +ATOM 413 C TRP B 5 27.782 5.764 6.203 1.00 0.00 0.241 C +ATOM 414 O TRP B 5 27.781 6.361 5.132 1.00 0.00 -0.271 OA +ATOM 415 CB TRP B 5 29.786 4.080 6.244 1.00 0.00 0.075 C +ATOM 416 CG TRP B 5 30.578 4.780 5.178 1.00 0.00 -0.028 A +ATOM 417 CD1 TRP B 5 31.371 5.876 5.356 1.00 0.00 0.096 A +ATOM 418 CD2 TRP B 5 30.699 4.419 3.786 1.00 0.00 -0.002 A +ATOM 419 CE2 TRP B 5 31.567 5.366 3.184 1.00 0.00 0.042 A +ATOM 420 CE3 TRP B 5 30.145 3.406 2.985 1.00 0.00 0.014 A +ATOM 421 NE1 TRP B 5 31.961 6.237 4.166 1.00 0.00 -0.365 N +ATOM 422 HE1 TRP B 5 32.592 7.028 4.036 1.00 0.00 0.165 HD +ATOM 423 CZ2 TRP B 5 31.900 5.332 1.814 1.00 0.00 0.030 A +ATOM 424 CZ3 TRP B 5 30.481 3.370 1.617 1.00 0.00 0.001 A +ATOM 425 CH2 TRP B 5 31.354 4.330 1.052 1.00 0.00 0.002 A +ATOM 426 N ASP B 6 27.359 6.321 7.347 1.00 0.00 -0.345 N +ATOM 427 HN ASP B 6 27.840 6.097 8.218 1.00 0.00 0.163 HD +ATOM 428 CA ASP B 6 26.200 7.261 7.373 1.00 0.00 0.186 C +ATOM 429 C ASP B 6 26.327 8.527 8.209 1.00 0.00 0.241 C +ATOM 430 O ASP B 6 27.355 9.204 8.133 1.00 0.00 -0.271 OA +ATOM 431 CB ASP B 6 24.981 6.492 7.874 1.00 0.00 0.147 C +ATOM 432 CG ASP B 6 23.690 7.000 7.318 1.00 0.00 0.175 C +ATOM 433 OD1 ASP B 6 23.297 6.534 6.227 1.00 0.00 -0.648 OA +ATOM 434 OD2 ASP B 6 23.048 7.824 8.001 1.00 0.00 -0.648 OA +ATOM 435 N VAL B 7 25.273 8.827 8.998 1.00 0.00 -0.346 N +ATOM 436 HN VAL B 7 24.544 8.119 9.088 1.00 0.00 0.163 HD +ATOM 437 CA VAL B 7 25.077 10.106 9.753 1.00 0.00 0.180 C +ATOM 438 C VAL B 7 24.025 10.057 10.910 1.00 0.00 0.243 C +ATOM 439 O VAL B 7 22.841 9.754 10.672 1.00 0.00 -0.271 OA +ATOM 440 CB VAL B 7 24.728 11.290 8.794 1.00 0.00 0.009 C +ATOM 441 CG1 VAL B 7 23.798 12.321 9.464 1.00 0.00 0.012 C +ATOM 442 CG2 VAL B 7 26.001 11.972 8.290 1.00 0.00 0.012 C +ATOM 443 N PRO B 8 24.444 10.408 12.158 1.00 0.00 -0.337 N +ATOM 444 CA PRO B 8 23.582 10.289 13.366 1.00 0.00 0.179 C +ATOM 445 C PRO B 8 22.343 11.208 13.388 1.00 0.00 0.241 C +ATOM 446 O PRO B 8 22.383 12.328 12.873 1.00 0.00 -0.271 OA +ATOM 447 CB PRO B 8 24.534 10.643 14.521 1.00 0.00 0.037 C +ATOM 448 CG PRO B 8 25.558 11.560 13.894 1.00 0.00 0.022 C +ATOM 449 CD PRO B 8 25.745 11.041 12.475 1.00 0.00 0.127 C +ATOM 450 N SER B 9 21.269 10.724 14.011 1.00 0.00 -0.344 N +ATOM 451 HN SER B 9 21.367 9.849 14.527 1.00 0.00 0.163 HD +ATOM 452 CA SER B 9 19.949 11.377 13.999 1.00 0.00 0.202 C +ATOM 453 C SER B 9 19.770 12.480 15.072 1.00 0.00 0.301 A +ATOM 454 O SER B 9 20.574 12.560 16.009 1.00 0.00 -0.270 OA +ATOM 455 CB SER B 9 18.863 10.301 14.115 1.00 0.00 0.198 C +ATOM 456 OG SER B 9 19.383 9.128 14.714 1.00 0.00 -0.398 OA +ATOM 457 HG SER B 9 18.710 8.461 14.786 1.00 0.00 0.209 HD +ATOM 458 N PRO B 10 18.714 13.328 14.944 1.00 0.00 0.031 N +ATOM 459 CA PRO B 10 18.566 14.524 15.806 1.00 0.00 0.252 A +ATOM 460 C PRO B 10 18.654 14.261 17.317 1.00 0.00 0.238 A +ATOM 461 O PRO B 10 17.745 13.675 17.903 1.00 0.00 -0.286 OA +ATOM 462 CB PRO B 10 17.176 15.066 15.429 1.00 0.00 0.043 A +ATOM 463 CG PRO B 10 16.928 14.558 14.048 1.00 0.00 0.037 C +ATOM 464 CD PRO B 10 17.583 13.200 14.000 1.00 0.00 0.251 C +ATOM 465 N PRO B 11 17.891 13.991 16.272 1.00 0.00 0.000 N +ATOM 466 CA PRO B 11 16.518 13.614 16.651 1.00 0.00 0.091 C +ATOM 467 C PRO B 11 16.138 13.671 18.106 1.00 0.00 0.223 C +ATOM 468 O PRO B 11 16.740 13.014 18.954 1.00 0.00 -0.273 OA +ATOM 469 CB PRO B 11 16.185 12.191 16.140 1.00 0.00 0.018 C +ATOM 470 CG PRO B 11 17.560 11.599 15.871 1.00 0.00 0.054 C +ATOM 471 CD PRO B 11 18.432 12.857 15.512 1.00 0.00 0.263 A +ATOM 472 N GLU B 12 15.063 14.468 18.306 1.00 0.00 -0.347 N +ATOM 473 HN GLU B 12 14.720 14.811 17.409 1.00 0.00 0.163 HD +ATOM 474 CA GLU B 12 14.242 14.993 19.371 1.00 0.00 0.177 C +ATOM 475 C GLU B 12 14.328 14.221 20.679 1.00 0.00 0.241 C +ATOM 476 O GLU B 12 14.948 13.156 20.778 1.00 0.00 -0.271 OA +ATOM 477 CB GLU B 12 12.791 15.061 18.810 1.00 0.00 0.045 C +ATOM 478 CG GLU B 12 11.865 16.211 19.246 1.00 0.00 0.116 C +ATOM 479 CD GLU B 12 10.730 15.644 20.076 1.00 0.00 0.172 C +ATOM 480 OE1 GLU B 12 10.966 15.332 21.266 1.00 0.00 -0.648 OA +ATOM 481 OE2 GLU B 12 9.612 15.486 19.515 1.00 0.00 -0.648 OA +ATOM 482 N THR B 13 13.671 14.782 21.722 1.00 0.00 -0.344 N +ATOM 483 HN THR B 13 13.166 15.642 21.509 1.00 0.00 0.163 HD +ATOM 484 CA THR B 13 13.584 14.336 23.091 1.00 0.00 0.205 C +ATOM 485 C THR B 13 12.873 13.041 23.012 1.00 0.00 0.243 C +ATOM 486 O THR B 13 12.669 12.366 24.014 1.00 0.00 -0.271 OA +ATOM 487 CB THR B 13 12.648 15.060 23.981 1.00 0.00 0.146 C +ATOM 488 CG2 THR B 13 12.770 16.576 23.759 1.00 0.00 0.042 C +ATOM 489 OG1 THR B 13 11.348 14.601 23.669 1.00 0.00 -0.393 OA +ATOM 490 HG1 THR B 13 11.273 13.664 23.806 1.00 0.00 0.210 HD +ATOM 491 N GLN B 14 12.408 12.731 21.784 1.00 0.00 -0.346 N +ATOM 492 HN GLN B 14 12.495 13.446 21.062 1.00 0.00 0.163 HD +ATOM 493 CA GLN B 14 11.801 11.485 21.400 1.00 0.00 0.177 C +ATOM 494 C GLN B 14 12.720 10.436 21.880 1.00 0.00 0.241 C +ATOM 495 O GLN B 14 12.269 9.496 22.531 1.00 0.00 -0.271 OA +ATOM 496 CB GLN B 14 11.957 11.248 19.904 1.00 0.00 0.044 C +ATOM 497 CG GLN B 14 11.922 9.766 19.486 1.00 0.00 0.105 C +ATOM 498 CD GLN B 14 12.792 9.690 18.239 1.00 0.00 0.215 C +ATOM 499 NE2 GLN B 14 13.153 10.896 17.724 1.00 0.00 -0.370 N +ATOM 500 1HE2 GLN B 14 13.736 10.845 16.889 1.00 0.00 0.159 HD +ATOM 501 2HE2 GLN B 14 12.864 11.784 18.135 1.00 0.00 0.159 HD +ATOM 502 OE1 GLN B 14 13.140 8.622 17.745 1.00 0.00 -0.274 OA +ATOM 503 N LYS B 15 14.028 10.618 21.584 1.00 0.00 -0.343 N +ATOM 504 HN LYS B 15 14.240 11.440 21.019 1.00 0.00 0.163 HD +ATOM 505 CA LYS B 15 15.151 9.819 21.953 1.00 0.00 0.199 C +ATOM 506 C LYS B 15 15.019 8.380 21.510 1.00 0.00 0.244 C +ATOM 507 O LYS B 15 14.615 7.520 22.295 1.00 0.00 -0.271 OA +ATOM 508 CB LYS B 15 15.446 9.957 23.484 1.00 0.00 0.003 C +ATOM 509 CG LYS B 15 14.826 9.037 24.584 1.00 0.00 -0.026 C +ATOM 510 CD LYS B 15 13.356 9.080 25.028 1.00 0.00 0.054 C +ATOM 511 CE LYS B 15 12.560 7.796 24.723 1.00 0.00 0.233 C +ATOM 512 NZ LYS B 15 13.459 6.621 24.656 1.00 0.00 -0.079 N +ATOM 513 HZ1 LYS B 15 12.932 5.771 24.454 1.00 0.00 0.274 HD +ATOM 514 HZ2 LYS B 15 14.018 6.525 25.504 1.00 0.00 0.274 HD +ATOM 515 HZ3 LYS B 15 14.216 6.763 23.987 1.00 0.00 0.274 HD +ATOM 516 N ALA B 16 15.370 8.006 20.253 1.00 0.00 -0.346 N +ATOM 517 HN ALA B 16 15.671 8.585 19.469 1.00 0.00 0.163 HD +ATOM 518 CA ALA B 16 15.203 6.555 20.319 1.00 0.00 0.172 C +ATOM 519 C ALA B 16 16.163 5.919 21.334 1.00 0.00 0.240 C +ATOM 520 O ALA B 16 17.142 5.271 20.945 1.00 0.00 -0.271 OA +ATOM 521 CB ALA B 16 15.386 5.943 18.935 1.00 0.00 0.042 C +ATOM 522 N GLU B 17 15.876 6.100 22.628 1.00 0.00 -0.346 N +ATOM 523 HN GLU B 17 14.990 6.535 22.884 1.00 0.00 0.163 HD +ATOM 524 CA GLU B 17 16.808 5.687 23.693 1.00 0.00 0.177 C +ATOM 525 C GLU B 17 16.519 4.323 24.334 1.00 0.00 0.241 C +ATOM 526 O GLU B 17 15.379 4.010 24.711 1.00 0.00 -0.271 OA +ATOM 527 CB GLU B 17 16.985 6.784 24.764 1.00 0.00 0.045 C +ATOM 528 CG GLU B 17 18.059 7.863 24.431 1.00 0.00 0.116 C +ATOM 529 CD GLU B 17 19.509 7.319 24.386 1.00 0.00 0.172 C +ATOM 530 OE1 GLU B 17 19.926 6.767 23.332 1.00 0.00 -0.648 OA +ATOM 531 OE2 GLU B 17 20.239 7.469 25.401 1.00 0.00 -0.648 OA +ATOM 532 N LEU B 18 17.587 3.541 24.474 1.00 0.00 -0.346 N +ATOM 533 HN LEU B 18 18.505 3.945 24.290 1.00 0.00 0.163 HD +ATOM 534 CA LEU B 18 17.522 2.149 24.873 1.00 0.00 0.177 C +ATOM 535 C LEU B 18 18.599 1.893 25.929 1.00 0.00 0.241 C +ATOM 536 O LEU B 18 19.710 2.405 25.806 1.00 0.00 -0.271 OA +ATOM 537 CB LEU B 18 17.809 1.302 23.637 1.00 0.00 0.038 C +ATOM 538 CG LEU B 18 16.805 0.273 23.124 1.00 0.00 -0.020 C +ATOM 539 CD1 LEU B 18 15.429 0.872 23.073 1.00 0.00 0.009 C +ATOM 540 CD2 LEU B 18 17.226 -0.226 21.741 1.00 0.00 0.009 C +ATOM 541 N GLU B 19 18.286 1.109 26.959 1.00 0.00 -0.346 N +ATOM 542 HN GLU B 19 17.325 0.787 27.075 1.00 0.00 0.163 HD +ATOM 543 CA GLU B 19 19.312 0.704 27.930 1.00 0.00 0.177 C +ATOM 544 C GLU B 19 20.276 -0.294 27.299 1.00 0.00 0.241 C +ATOM 545 O GLU B 19 19.862 -1.168 26.545 1.00 0.00 -0.271 OA +ATOM 546 CB GLU B 19 18.708 0.049 29.170 1.00 0.00 0.045 C +ATOM 547 CG GLU B 19 17.498 0.716 29.754 1.00 0.00 0.116 C +ATOM 548 CD GLU B 19 16.763 -0.196 30.730 1.00 0.00 0.172 C +ATOM 549 OE1 GLU B 19 17.201 -1.357 30.921 1.00 0.00 -0.648 OA +ATOM 550 OE2 GLU B 19 15.744 0.249 31.306 1.00 0.00 -0.648 OA +ATOM 551 N GLU B 20 21.558 -0.164 27.627 1.00 0.00 -0.346 N +ATOM 552 HN GLU B 20 21.838 0.613 28.225 1.00 0.00 0.163 HD +ATOM 553 CA GLU B 20 22.577 -1.098 27.159 1.00 0.00 0.177 C +ATOM 554 C GLU B 20 22.248 -2.539 27.556 1.00 0.00 0.240 C +ATOM 555 O GLU B 20 21.637 -2.774 28.596 1.00 0.00 -0.271 OA +ATOM 556 CB GLU B 20 23.951 -0.707 27.699 1.00 0.00 0.045 C +ATOM 557 CG GLU B 20 24.520 0.582 27.097 1.00 0.00 0.116 C +ATOM 558 CD GLU B 20 25.972 0.846 27.506 1.00 0.00 0.172 C +ATOM 559 OE1 GLU B 20 26.501 0.108 28.372 1.00 0.00 -0.648 OA +ATOM 560 OE2 GLU B 20 26.585 1.792 26.959 1.00 0.00 -0.648 OA +ATOM 561 N GLY B 21 22.647 -3.498 26.724 1.00 0.00 -0.351 N +ATOM 562 HN GLY B 21 23.176 -3.245 25.890 1.00 0.00 0.163 HD +ATOM 563 CA GLY B 21 22.346 -4.901 26.976 1.00 0.00 0.225 C +ATOM 564 C GLY B 21 21.969 -5.686 25.734 1.00 0.00 0.236 C +ATOM 565 O GLY B 21 22.084 -5.184 24.616 1.00 0.00 -0.272 OA +ATOM 566 N VAL B 22 21.513 -6.920 25.941 1.00 0.00 -0.346 N +ATOM 567 HN VAL B 22 21.377 -7.233 26.902 1.00 0.00 0.163 HD +ATOM 568 CA VAL B 22 21.198 -7.850 24.853 1.00 0.00 0.180 C +ATOM 569 C VAL B 22 19.691 -7.910 24.627 1.00 0.00 0.241 C +ATOM 570 O VAL B 22 18.939 -8.102 25.577 1.00 0.00 -0.271 OA +ATOM 571 CB VAL B 22 21.692 -9.280 25.174 1.00 0.00 0.009 C +ATOM 572 CG1 VAL B 22 21.596 -10.155 23.927 1.00 0.00 0.012 C +ATOM 573 CG2 VAL B 22 23.130 -9.255 25.692 1.00 0.00 0.012 C +ATOM 574 N TYR B 23 19.269 -7.776 23.371 1.00 0.00 -0.346 N +ATOM 575 HN TYR B 23 19.962 -7.729 22.624 1.00 0.00 0.163 HD +ATOM 576 CA TYR B 23 17.852 -7.693 23.018 1.00 0.00 0.180 C +ATOM 577 C TYR B 23 17.403 -8.761 22.026 1.00 0.00 0.241 C +ATOM 578 O TYR B 23 18.148 -9.159 21.139 1.00 0.00 -0.271 OA +ATOM 579 CB TYR B 23 17.537 -6.331 22.409 1.00 0.00 0.073 C +ATOM 580 CG TYR B 23 17.568 -5.174 23.381 1.00 0.00 -0.056 A +ATOM 581 CD1 TYR B 23 18.777 -4.673 23.872 1.00 0.00 0.010 A +ATOM 582 CD2 TYR B 23 16.389 -4.564 23.778 1.00 0.00 0.010 A +ATOM 583 CE1 TYR B 23 18.798 -3.613 24.768 1.00 0.00 0.037 A +ATOM 584 CE2 TYR B 23 16.387 -3.510 24.660 1.00 0.00 0.037 A +ATOM 585 CZ TYR B 23 17.592 -3.031 25.158 1.00 0.00 0.065 A +ATOM 586 OH TYR B 23 17.570 -1.970 26.030 1.00 0.00 -0.361 OA +ATOM 587 HH TYR B 23 18.394 -1.642 26.371 1.00 0.00 0.217 HD +ATOM 588 N ARG B 24 16.167 -9.218 22.191 1.00 0.00 -0.346 N +ATOM 589 HN ARG B 24 15.671 -9.002 23.056 1.00 0.00 0.163 HD +ATOM 590 CA ARG B 24 15.500 -10.016 21.178 1.00 0.00 0.176 C +ATOM 591 C ARG B 24 14.986 -9.081 20.092 1.00 0.00 0.241 C +ATOM 592 O ARG B 24 14.426 -8.029 20.384 1.00 0.00 -0.271 OA +ATOM 593 CB ARG B 24 14.329 -10.788 21.779 1.00 0.00 0.036 C +ATOM 594 CG ARG B 24 14.726 -11.883 22.738 1.00 0.00 0.023 C +ATOM 595 CD ARG B 24 13.515 -12.492 23.409 1.00 0.00 0.138 C +ATOM 596 NE ARG B 24 13.905 -13.031 24.702 1.00 0.00 -0.227 N +ATOM 597 HE ARG B 24 13.865 -12.401 25.503 1.00 0.00 0.177 HD +ATOM 598 CZ ARG B 24 14.310 -14.280 24.926 1.00 0.00 0.665 C +ATOM 599 NH1 ARG B 24 14.363 -15.163 23.929 1.00 0.00 -0.235 N +ATOM 600 1HH1 ARG B 24 14.087 -14.883 22.988 1.00 0.00 0.174 HD +ATOM 601 2HH1 ARG B 24 14.673 -16.119 24.101 1.00 0.00 0.174 HD +ATOM 602 NH2 ARG B 24 14.670 -14.646 26.156 1.00 0.00 -0.235 N +ATOM 603 1HH2 ARG B 24 14.629 -13.970 26.919 1.00 0.00 0.174 HD +ATOM 604 2HH2 ARG B 24 14.980 -15.602 26.328 1.00 0.00 0.174 HD +ATOM 605 N ILE B 25 15.183 -9.460 18.838 1.00 0.00 -0.346 N +ATOM 606 HN ILE B 25 15.751 -10.285 18.644 1.00 0.00 0.163 HD +ATOM 607 CA ILE B 25 14.602 -8.718 17.742 1.00 0.00 0.180 C +ATOM 608 C ILE B 25 13.383 -9.505 17.294 1.00 0.00 0.241 C +ATOM 609 O ILE B 25 13.494 -10.684 16.932 1.00 0.00 -0.271 OA +ATOM 610 CB ILE B 25 15.607 -8.518 16.588 1.00 0.00 0.013 C +ATOM 611 CG1 ILE B 25 16.913 -7.930 17.118 1.00 0.00 0.002 C +ATOM 612 CG2 ILE B 25 15.009 -7.611 15.515 1.00 0.00 0.012 C +ATOM 613 CD1 ILE B 25 17.994 -7.711 16.059 1.00 0.00 0.005 C +ATOM 614 N LYS B 26 12.214 -8.867 17.343 1.00 0.00 -0.346 N +ATOM 615 HN LYS B 26 12.198 -7.876 17.584 1.00 0.00 0.163 HD +ATOM 616 CA LYS B 26 10.956 -9.552 17.060 1.00 0.00 0.176 C +ATOM 617 C LYS B 26 10.220 -8.950 15.874 1.00 0.00 0.241 C +ATOM 618 O LYS B 26 10.372 -7.764 15.563 1.00 0.00 -0.271 OA +ATOM 619 CB LYS B 26 10.031 -9.532 18.286 1.00 0.00 0.035 C +ATOM 620 CG LYS B 26 10.628 -10.143 19.536 1.00 0.00 0.004 C +ATOM 621 CD LYS B 26 9.623 -11.081 20.185 1.00 0.00 0.027 C +ATOM 622 CE LYS B 26 10.125 -11.545 21.539 1.00 0.00 0.229 C +ATOM 623 NZ LYS B 26 8.987 -12.024 22.370 1.00 0.00 -0.079 N +ATOM 624 HZ1 LYS B 26 9.325 -12.336 23.281 1.00 0.00 0.274 HD +ATOM 625 HZ2 LYS B 26 8.446 -12.747 21.896 1.00 0.00 0.274 HD +ATOM 626 HZ3 LYS B 26 8.254 -11.320 22.456 1.00 0.00 0.274 HD +ATOM 627 N GLN B 27 9.403 -9.762 15.215 1.00 0.00 -0.346 N +ATOM 628 HN GLN B 27 9.330 -10.743 15.483 1.00 0.00 0.163 HD +ATOM 629 CA GLN B 27 8.613 -9.245 14.109 1.00 0.00 0.177 C +ATOM 630 C GLN B 27 7.118 -9.557 14.205 1.00 0.00 0.241 C +ATOM 631 O GLN B 27 6.728 -10.608 14.701 1.00 0.00 -0.271 OA +ATOM 632 CB GLN B 27 9.213 -9.669 12.769 1.00 0.00 0.044 C +ATOM 633 CG GLN B 27 8.856 -11.041 12.280 1.00 0.00 0.105 C +ATOM 634 CD GLN B 27 8.802 -11.062 10.769 1.00 0.00 0.215 C +ATOM 635 NE2 GLN B 27 9.033 -12.223 10.180 1.00 0.00 -0.370 N +ATOM 636 1HE2 GLN B 27 9.227 -13.078 10.701 1.00 0.00 0.159 HD +ATOM 637 2HE2 GLN B 27 8.997 -12.237 9.161 1.00 0.00 0.159 HD +ATOM 638 OE1 GLN B 27 8.567 -10.027 10.138 1.00 0.00 -0.274 OA +ATOM 639 N GLN B 28 6.299 -8.632 13.717 1.00 0.00 -0.346 N +ATOM 640 HN GLN B 28 6.696 -7.851 13.195 1.00 0.00 0.163 HD +ATOM 641 CA GLN B 28 4.847 -8.693 13.901 1.00 0.00 0.177 C +ATOM 642 C GLN B 28 4.083 -9.772 13.113 1.00 0.00 0.240 C +ATOM 643 O GLN B 28 4.633 -10.466 12.265 1.00 0.00 -0.271 OA +ATOM 644 CB GLN B 28 4.208 -7.312 13.689 1.00 0.00 0.044 C +ATOM 645 CG GLN B 28 3.578 -6.707 14.958 1.00 0.00 0.105 C +ATOM 646 CD GLN B 28 2.261 -7.382 15.367 1.00 0.00 0.215 C +ATOM 647 NE2 GLN B 28 1.174 -6.608 15.362 1.00 0.00 -0.370 N +ATOM 648 1HE2 GLN B 28 0.299 -7.056 15.634 1.00 0.00 0.159 HD +ATOM 649 2HE2 GLN B 28 1.204 -5.625 15.093 1.00 0.00 0.159 HD +ATOM 650 OE1 GLN B 28 2.225 -8.577 15.694 1.00 0.00 -0.274 OA +ATOM 651 N GLY B 29 2.794 -9.884 13.421 1.00 0.00 -0.351 N +ATOM 652 HN GLY B 29 2.365 -9.157 13.994 1.00 0.00 0.163 HD +ATOM 653 CA GLY B 29 1.969 -10.995 12.978 1.00 0.00 0.225 C +ATOM 654 C GLY B 29 1.451 -10.965 11.556 1.00 0.00 0.236 C +ATOM 655 O GLY B 29 2.200 -10.693 10.619 1.00 0.00 -0.272 OA +ATOM 656 N ILE B 30 0.170 -11.290 11.391 1.00 0.00 -0.346 N +ATOM 657 HN ILE B 30 -0.236 -11.243 10.456 1.00 0.00 0.163 HD +ATOM 658 CA ILE B 30 -0.675 -11.714 12.512 1.00 0.00 0.180 C +ATOM 659 C ILE B 30 -0.178 -13.041 13.101 1.00 0.00 0.241 C +ATOM 660 O ILE B 30 0.850 -13.577 12.664 1.00 0.00 -0.271 OA +ATOM 661 CB ILE B 30 -2.164 -11.811 12.119 1.00 0.00 0.013 C +ATOM 662 CG1 ILE B 30 -2.527 -10.757 11.060 1.00 0.00 0.002 C +ATOM 663 CG2 ILE B 30 -3.054 -11.663 13.362 1.00 0.00 0.012 C +ATOM 664 CD1 ILE B 30 -2.338 -11.201 9.607 1.00 0.00 0.005 C +ATOM 665 N PHE B 31 -0.903 -13.551 14.095 1.00 0.00 -0.346 N +ATOM 666 HN PHE B 31 -1.816 -13.138 14.284 1.00 0.00 0.163 HD +ATOM 667 CA PHE B 31 -0.464 -14.676 14.938 1.00 0.00 0.180 C +ATOM 668 C PHE B 31 0.377 -14.176 16.121 1.00 0.00 0.241 C +ATOM 669 O PHE B 31 0.437 -14.823 17.169 1.00 0.00 -0.271 OA +ATOM 670 CB PHE B 31 0.291 -15.767 14.145 1.00 0.00 0.073 C +ATOM 671 CG PHE B 31 -0.441 -16.272 12.914 1.00 0.00 -0.056 A +ATOM 672 CD1 PHE B 31 -1.778 -16.664 12.976 1.00 0.00 0.007 A +ATOM 673 CD2 PHE B 31 0.226 -16.391 11.700 1.00 0.00 0.007 A +ATOM 674 CE1 PHE B 31 -2.447 -17.145 11.831 1.00 0.00 0.001 A +ATOM 675 CE2 PHE B 31 -0.433 -16.870 10.564 1.00 0.00 0.001 A +ATOM 676 CZ PHE B 31 -1.773 -17.251 10.630 1.00 0.00 0.000 A +ATOM 677 N GLY B 32 1.017 -13.020 15.949 1.00 0.00 -0.351 N +ATOM 678 HN GLY B 32 0.980 -12.565 15.037 1.00 0.00 0.163 HD +ATOM 679 CA GLY B 32 1.769 -12.386 17.028 1.00 0.00 0.225 C +ATOM 680 C GLY B 32 3.192 -12.057 16.635 1.00 0.00 0.236 C +ATOM 681 O GLY B 32 3.502 -11.904 15.451 1.00 0.00 -0.272 OA +ATOM 682 N LYS B 33 4.060 -11.948 17.636 1.00 0.00 -0.346 N +ATOM 683 HN LYS B 33 3.742 -12.111 18.591 1.00 0.00 0.163 HD +ATOM 684 CA LYS B 33 5.459 -11.600 17.400 1.00 0.00 0.176 C +ATOM 685 C LYS B 33 6.342 -12.841 17.418 1.00 0.00 0.241 C +ATOM 686 O LYS B 33 6.060 -13.798 18.140 1.00 0.00 -0.271 OA +ATOM 687 CB LYS B 33 5.952 -10.563 18.415 1.00 0.00 0.035 C +ATOM 688 CG LYS B 33 5.190 -9.254 18.371 1.00 0.00 0.004 C +ATOM 689 CD LYS B 33 5.622 -8.300 19.468 1.00 0.00 0.027 C +ATOM 690 CE LYS B 33 4.600 -7.158 19.634 1.00 0.00 0.229 C +ATOM 691 NZ LYS B 33 3.345 -7.547 20.387 1.00 0.00 -0.079 N +ATOM 692 HZ1 LYS B 33 2.669 -6.791 20.497 1.00 0.00 0.274 HD +ATOM 693 HZ2 LYS B 33 3.584 -7.946 21.295 1.00 0.00 0.274 HD +ATOM 694 HZ3 LYS B 33 2.905 -8.358 19.951 1.00 0.00 0.274 HD +ATOM 695 N THR B 34 7.407 -12.817 16.615 1.00 0.00 -0.344 N +ATOM 696 HN THR B 34 7.594 -11.975 16.071 1.00 0.00 0.163 HD +ATOM 697 CA THR B 34 8.311 -13.948 16.487 1.00 0.00 0.205 C +ATOM 698 C THR B 34 9.741 -13.445 16.521 1.00 0.00 0.243 C +ATOM 699 O THR B 34 10.085 -12.481 15.847 1.00 0.00 -0.271 OA +ATOM 700 CB THR B 34 8.063 -14.724 15.165 1.00 0.00 0.146 C +ATOM 701 CG2 THR B 34 9.188 -15.697 14.882 1.00 0.00 0.042 C +ATOM 702 OG1 THR B 34 6.867 -15.491 15.283 1.00 0.00 -0.393 OA +ATOM 703 HG1 THR B 34 6.161 -14.880 15.461 1.00 0.00 0.210 HD +ATOM 704 N GLN B 35 10.582 -14.103 17.303 1.00 0.00 -0.346 N +ATOM 705 HN GLN B 35 10.247 -14.881 17.872 1.00 0.00 0.163 HD +ATOM 706 CA GLN B 35 11.969 -13.721 17.351 1.00 0.00 0.177 C +ATOM 707 C GLN B 35 12.650 -14.078 16.037 1.00 0.00 0.241 C +ATOM 708 O GLN B 35 12.572 -15.226 15.588 1.00 0.00 -0.271 OA +ATOM 709 CB GLN B 35 12.660 -14.423 18.495 1.00 0.00 0.044 C +ATOM 710 CG GLN B 35 14.100 -14.010 18.654 1.00 0.00 0.105 C +ATOM 711 CD GLN B 35 14.688 -14.546 19.906 1.00 0.00 0.215 C +ATOM 712 NE2 GLN B 35 15.972 -14.879 19.856 1.00 0.00 -0.370 N +ATOM 713 1HE2 GLN B 35 16.539 -14.784 19.013 1.00 0.00 0.159 HD +ATOM 714 2HE2 GLN B 35 16.376 -15.248 20.717 1.00 0.00 0.159 HD +ATOM 715 OE1 GLN B 35 13.998 -14.661 20.931 1.00 0.00 -0.274 OA +ATOM 716 N VAL B 36 13.299 -13.090 15.423 1.00 0.00 -0.346 N +ATOM 717 HN VAL B 36 13.275 -12.154 15.827 1.00 0.00 0.163 HD +ATOM 718 CA VAL B 36 14.040 -13.309 14.194 1.00 0.00 0.180 C +ATOM 719 C VAL B 36 15.524 -13.181 14.484 1.00 0.00 0.241 C +ATOM 720 O VAL B 36 16.355 -13.539 13.662 1.00 0.00 -0.271 OA +ATOM 721 CB VAL B 36 13.625 -12.342 13.032 1.00 0.00 0.009 C +ATOM 722 CG1 VAL B 36 12.162 -12.522 12.677 1.00 0.00 0.012 C +ATOM 723 CG2 VAL B 36 13.887 -10.882 13.389 1.00 0.00 0.012 C +ATOM 724 N GLY B 37 15.869 -12.694 15.664 1.00 0.00 -0.351 N +ATOM 725 HN GLY B 37 15.159 -12.415 16.341 1.00 0.00 0.163 HD +ATOM 726 CA GLY B 37 17.288 -12.565 15.977 1.00 0.00 0.225 C +ATOM 727 C GLY B 37 17.537 -11.787 17.240 1.00 0.00 0.236 C +ATOM 728 O GLY B 37 16.610 -11.510 18.012 1.00 0.00 -0.272 OA +ATOM 729 N VAL B 38 18.800 -11.418 17.404 1.00 0.00 -0.346 N +ATOM 730 HN VAL B 38 19.437 -11.533 16.616 1.00 0.00 0.163 HD +ATOM 731 CA VAL B 38 19.330 -10.866 18.623 1.00 0.00 0.180 C +ATOM 732 C VAL B 38 20.245 -9.675 18.310 1.00 0.00 0.241 C +ATOM 733 O VAL B 38 20.910 -9.655 17.264 1.00 0.00 -0.271 OA +ATOM 734 CB VAL B 38 20.134 -11.965 19.397 1.00 0.00 0.009 C +ATOM 735 CG1 VAL B 38 20.710 -11.429 20.687 1.00 0.00 0.012 C +ATOM 736 CG2 VAL B 38 19.238 -13.182 19.706 1.00 0.00 0.012 C +ATOM 737 N GLY B 39 20.296 -8.697 19.221 1.00 0.00 -0.351 N +ATOM 738 HN GLY B 39 19.670 -8.732 20.026 1.00 0.00 0.163 HD +ATOM 739 CA GLY B 39 21.225 -7.584 19.089 1.00 0.00 0.225 C +ATOM 740 C GLY B 39 21.746 -7.027 20.396 1.00 0.00 0.236 C +ATOM 741 O GLY B 39 21.236 -7.344 21.456 1.00 0.00 -0.272 OA +ATOM 742 N VAL B 40 22.763 -6.174 20.308 1.00 0.00 -0.346 N +ATOM 743 HN VAL B 40 23.122 -5.927 19.386 1.00 0.00 0.163 HD +ATOM 744 CA VAL B 40 23.379 -5.582 21.486 1.00 0.00 0.180 C +ATOM 745 C VAL B 40 23.345 -4.065 21.426 1.00 0.00 0.241 C +ATOM 746 O VAL B 40 23.765 -3.464 20.439 1.00 0.00 -0.271 OA +ATOM 747 CB VAL B 40 24.839 -6.057 21.647 1.00 0.00 0.009 C +ATOM 748 CG1 VAL B 40 25.517 -5.357 22.823 1.00 0.00 0.012 C +ATOM 749 CG2 VAL B 40 24.874 -7.554 21.844 1.00 0.00 0.012 C +ATOM 750 N GLN B 41 22.840 -3.454 22.490 1.00 0.00 -0.346 N +ATOM 751 HN GLN B 41 22.427 -4.017 23.234 1.00 0.00 0.163 HD +ATOM 752 CA GLN B 41 22.858 -2.010 22.628 1.00 0.00 0.177 C +ATOM 753 C GLN B 41 24.047 -1.659 23.489 1.00 0.00 0.241 C +ATOM 754 O GLN B 41 24.165 -2.146 24.609 1.00 0.00 -0.271 OA +ATOM 755 CB GLN B 41 21.560 -1.497 23.256 1.00 0.00 0.044 C +ATOM 756 CG GLN B 41 21.546 0.013 23.584 1.00 0.00 0.105 C +ATOM 757 CD GLN B 41 21.151 0.904 22.393 1.00 0.00 0.215 C +ATOM 758 NE2 GLN B 41 21.085 2.201 22.641 1.00 0.00 -0.370 N +ATOM 759 1HE2 GLN B 41 21.293 2.592 23.560 1.00 0.00 0.159 HD +ATOM 760 2HE2 GLN B 41 20.823 2.792 21.852 1.00 0.00 0.159 HD +ATOM 761 OE1 GLN B 41 20.898 0.429 21.276 1.00 0.00 -0.274 OA +ATOM 762 N LYS B 42 24.940 -0.840 22.938 1.00 0.00 -0.346 N +ATOM 763 HN LYS B 42 24.788 -0.540 21.975 1.00 0.00 0.163 HD +ATOM 764 CA LYS B 42 26.124 -0.347 23.634 1.00 0.00 0.176 C +ATOM 765 C LYS B 42 26.366 1.087 23.214 1.00 0.00 0.241 C +ATOM 766 O LYS B 42 26.540 1.374 22.027 1.00 0.00 -0.271 OA +ATOM 767 CB LYS B 42 27.353 -1.191 23.300 1.00 0.00 0.035 C +ATOM 768 CG LYS B 42 28.550 -0.969 24.248 1.00 0.00 0.004 C +ATOM 769 CD LYS B 42 29.881 -1.171 23.510 1.00 0.00 0.027 C +ATOM 770 CE LYS B 42 31.132 -1.029 24.410 1.00 0.00 0.229 C +ATOM 771 NZ LYS B 42 32.395 -1.269 23.606 1.00 0.00 -0.079 N +ATOM 772 HZ1 LYS B 42 33.219 -1.175 24.199 1.00 0.00 0.274 HD +ATOM 773 HZ2 LYS B 42 32.445 -0.661 22.788 1.00 0.00 0.274 HD +ATOM 774 HZ3 LYS B 42 32.374 -2.169 23.126 1.00 0.00 0.274 HD +ATOM 775 N GLU B 43 26.348 1.990 24.192 1.00 0.00 -0.346 N +ATOM 776 HN GLU B 43 26.112 1.688 25.137 1.00 0.00 0.163 HD +ATOM 777 CA GLU B 43 26.655 3.399 23.958 1.00 0.00 0.177 C +ATOM 778 C GLU B 43 25.734 4.048 22.930 1.00 0.00 0.240 C +ATOM 779 O GLU B 43 26.206 4.746 22.035 1.00 0.00 -0.271 OA +ATOM 780 CB GLU B 43 28.116 3.555 23.522 1.00 0.00 0.045 C +ATOM 781 CG GLU B 43 29.133 3.161 24.588 1.00 0.00 0.116 C +ATOM 782 CD GLU B 43 30.551 3.010 24.041 1.00 0.00 0.172 C +ATOM 783 OE1 GLU B 43 30.731 3.019 22.801 1.00 0.00 -0.648 OA +ATOM 784 OE2 GLU B 43 31.490 2.880 24.859 1.00 0.00 -0.648 OA +ATOM 785 N GLY B 44 24.427 3.815 23.052 1.00 0.00 -0.351 N +ATOM 786 HN GLY B 44 24.104 3.181 23.783 1.00 0.00 0.163 HD +ATOM 787 CA GLY B 44 23.439 4.443 22.167 1.00 0.00 0.225 C +ATOM 788 C GLY B 44 23.247 3.791 20.802 1.00 0.00 0.236 C +ATOM 789 O GLY B 44 22.352 4.168 20.054 1.00 0.00 -0.272 OA +ATOM 790 N VAL B 45 24.080 2.806 20.476 1.00 0.00 -0.346 N +ATOM 791 HN VAL B 45 24.771 2.501 21.161 1.00 0.00 0.163 HD +ATOM 792 CA VAL B 45 24.042 2.143 19.170 1.00 0.00 0.180 C +ATOM 793 C VAL B 45 23.572 0.681 19.305 1.00 0.00 0.241 C +ATOM 794 O VAL B 45 24.016 -0.055 20.196 1.00 0.00 -0.271 OA +ATOM 795 CB VAL B 45 25.437 2.247 18.476 1.00 0.00 0.009 C +ATOM 796 CG1 VAL B 45 25.497 1.442 17.173 1.00 0.00 0.012 C +ATOM 797 CG2 VAL B 45 25.816 3.738 18.246 1.00 0.00 0.012 C +ATOM 798 N PHE B 46 22.656 0.280 18.427 1.00 0.00 -0.346 N +ATOM 799 HN PHE B 46 22.301 0.947 17.742 1.00 0.00 0.163 HD +ATOM 800 CA PHE B 46 22.148 -1.076 18.416 1.00 0.00 0.180 C +ATOM 801 C PHE B 46 22.851 -1.899 17.339 1.00 0.00 0.241 C +ATOM 802 O PHE B 46 22.769 -1.566 16.161 1.00 0.00 -0.271 OA +ATOM 803 CB PHE B 46 20.639 -1.068 18.201 1.00 0.00 0.073 C +ATOM 804 CG PHE B 46 19.996 -2.393 18.423 1.00 0.00 -0.056 A +ATOM 805 CD1 PHE B 46 19.756 -2.859 19.714 1.00 0.00 0.007 A +ATOM 806 CD2 PHE B 46 19.638 -3.193 17.340 1.00 0.00 0.007 A +ATOM 807 CE1 PHE B 46 19.151 -4.094 19.927 1.00 0.00 0.001 A +ATOM 808 CE2 PHE B 46 19.034 -4.435 17.540 1.00 0.00 0.001 A +ATOM 809 CZ PHE B 46 18.793 -4.888 18.833 1.00 0.00 0.000 A +ATOM 810 N HIS B 47 23.537 -2.966 17.762 1.00 0.00 -0.346 N +ATOM 811 HN HIS B 47 23.471 -3.222 18.747 1.00 0.00 0.163 HD +ATOM 812 CA HIS B 47 24.379 -3.788 16.886 1.00 0.00 0.182 C +ATOM 813 C HIS B 47 23.744 -5.135 16.625 1.00 0.00 0.241 C +ATOM 814 O HIS B 47 23.417 -5.850 17.550 1.00 0.00 -0.271 OA +ATOM 815 CB HIS B 47 25.759 -4.054 17.516 1.00 0.00 0.093 C +ATOM 816 CG HIS B 47 26.461 -2.823 17.995 1.00 0.00 0.028 A +ATOM 817 CD2 HIS B 47 27.539 -2.164 17.505 1.00 0.00 0.114 A +ATOM 818 ND1 HIS B 47 26.067 -2.133 19.123 1.00 0.00 -0.354 N +ATOM 819 HD1 HIS B 47 25.289 -2.389 19.730 1.00 0.00 0.166 HD +ATOM 820 CE1 HIS B 47 26.858 -1.087 19.292 1.00 0.00 0.180 A +ATOM 821 NE2 HIS B 47 27.761 -1.086 18.326 1.00 0.00 -0.360 N +ATOM 822 HE2 HIS B 47 28.503 -0.396 18.210 1.00 0.00 0.166 HD +ATOM 823 N THR B 48 23.596 -5.501 15.367 1.00 0.00 -0.344 N +ATOM 824 HN THR B 48 23.830 -4.853 14.615 1.00 0.00 0.163 HD +ATOM 825 CA THR B 48 23.101 -6.823 15.058 1.00 0.00 0.205 C +ATOM 826 C THR B 48 23.725 -7.350 13.772 1.00 0.00 0.243 C +ATOM 827 O THR B 48 24.716 -6.788 13.264 1.00 0.00 -0.271 OA +ATOM 828 CB THR B 48 21.517 -6.916 15.109 1.00 0.00 0.146 C +ATOM 829 CG2 THR B 48 20.829 -5.945 14.135 1.00 0.00 0.042 C +ATOM 830 OG1 THR B 48 21.104 -8.260 14.820 1.00 0.00 -0.393 OA +ATOM 831 HG1 THR B 48 20.156 -8.316 14.851 1.00 0.00 0.210 HD +ATOM 832 N MET B 49 23.200 -8.452 13.260 1.00 0.00 -0.346 N +ATOM 833 HN MET B 49 22.409 -8.903 13.719 1.00 0.00 0.163 HD +ATOM 834 CA MET B 49 23.757 -9.020 12.036 1.00 0.00 0.177 C +ATOM 835 C MET B 49 22.927 -8.617 10.825 1.00 0.00 0.241 C +ATOM 836 O MET B 49 21.697 -8.603 10.876 1.00 0.00 -0.271 OA +ATOM 837 CB MET B 49 23.882 -10.538 12.148 1.00 0.00 0.045 C +ATOM 838 CG MET B 49 24.835 -11.004 13.261 1.00 0.00 0.076 C +ATOM 839 SD MET B 49 25.236 -12.728 13.018 1.00 0.00 -0.173 SA +ATOM 840 CE MET B 49 26.784 -12.621 12.116 1.00 0.00 0.089 C +ATOM 841 N TRP B 50 23.601 -8.302 9.726 1.00 0.00 -0.346 N +ATOM 842 HN TRP B 50 24.619 -8.369 9.725 1.00 0.00 0.163 HD +ATOM 843 CA TRP B 50 22.907 -7.861 8.517 1.00 0.00 0.181 C +ATOM 844 C TRP B 50 21.714 -8.759 8.140 1.00 0.00 0.241 C +ATOM 845 O TRP B 50 20.623 -8.256 7.861 1.00 0.00 -0.271 OA +ATOM 846 CB TRP B 50 23.877 -7.728 7.340 1.00 0.00 0.075 C +ATOM 847 CG TRP B 50 23.174 -7.736 6.038 1.00 0.00 -0.028 A +ATOM 848 CD1 TRP B 50 23.090 -8.772 5.162 1.00 0.00 0.096 A +ATOM 849 CD2 TRP B 50 22.437 -6.653 5.459 1.00 0.00 -0.002 A +ATOM 850 CE2 TRP B 50 21.904 -7.123 4.239 1.00 0.00 0.042 A +ATOM 851 CE3 TRP B 50 22.143 -5.347 5.875 1.00 0.00 0.014 A +ATOM 852 NE1 TRP B 50 22.321 -8.419 4.083 1.00 0.00 -0.365 N +ATOM 853 HE1 TRP B 50 22.096 -9.023 3.293 1.00 0.00 0.165 HD +ATOM 854 CZ2 TRP B 50 21.114 -6.334 3.415 1.00 0.00 0.030 A +ATOM 855 CZ3 TRP B 50 21.348 -4.557 5.064 1.00 0.00 0.001 A +ATOM 856 CH2 TRP B 50 20.841 -5.056 3.838 1.00 0.00 0.002 A +ATOM 857 N HIS B 51 21.909 -10.078 8.145 1.00 0.00 -0.346 N +ATOM 858 HN HIS B 51 22.763 -10.463 8.548 1.00 0.00 0.163 HD +ATOM 859 CA HIS B 51 20.906 -10.975 7.577 1.00 0.00 0.182 C +ATOM 860 C HIS B 51 19.658 -11.086 8.453 1.00 0.00 0.241 C +ATOM 861 O HIS B 51 18.642 -11.603 8.010 1.00 0.00 -0.271 OA +ATOM 862 CB HIS B 51 21.499 -12.355 7.238 1.00 0.00 0.093 C +ATOM 863 CG HIS B 51 21.656 -13.255 8.427 1.00 0.00 0.028 A +ATOM 864 CD2 HIS B 51 20.748 -13.997 9.109 1.00 0.00 0.114 A +ATOM 865 ND1 HIS B 51 22.866 -13.443 9.066 1.00 0.00 -0.354 N +ATOM 866 HD1 HIS B 51 23.751 -13.017 8.791 1.00 0.00 0.166 HD +ATOM 867 CE1 HIS B 51 22.695 -14.263 10.091 1.00 0.00 0.180 A +ATOM 868 NE2 HIS B 51 21.420 -14.616 10.138 1.00 0.00 -0.360 N +ATOM 869 HE2 HIS B 51 21.004 -15.244 10.825 1.00 0.00 0.166 HD +ATOM 870 N VAL B 52 19.730 -10.587 9.687 1.00 0.00 -0.346 N +ATOM 871 HN VAL B 52 20.608 -10.175 10.002 1.00 0.00 0.163 HD +ATOM 872 CA VAL B 52 18.587 -10.611 10.607 1.00 0.00 0.180 C +ATOM 873 C VAL B 52 17.534 -9.547 10.241 1.00 0.00 0.241 C +ATOM 874 O VAL B 52 16.332 -9.830 10.242 1.00 0.00 -0.271 OA +ATOM 875 CB VAL B 52 19.048 -10.493 12.096 1.00 0.00 0.009 C +ATOM 876 CG1 VAL B 52 17.909 -10.106 13.016 1.00 0.00 0.012 C +ATOM 877 CG2 VAL B 52 19.673 -11.811 12.570 1.00 0.00 0.012 C +ATOM 878 N THR B 53 17.983 -8.343 9.896 1.00 0.00 -0.344 N +ATOM 879 HN THR B 53 18.988 -8.199 9.796 1.00 0.00 0.163 HD +ATOM 880 CA THR B 53 17.074 -7.218 9.656 1.00 0.00 0.205 C +ATOM 881 C THR B 53 17.062 -6.765 8.195 1.00 0.00 0.243 C +ATOM 882 O THR B 53 16.067 -6.206 7.722 1.00 0.00 -0.271 OA +ATOM 883 CB THR B 53 17.453 -5.990 10.520 1.00 0.00 0.146 C +ATOM 884 CG2 THR B 53 17.605 -6.378 11.996 1.00 0.00 0.042 C +ATOM 885 OG1 THR B 53 18.678 -5.425 10.024 1.00 0.00 -0.393 OA +ATOM 886 HG1 THR B 53 18.911 -4.672 10.554 1.00 0.00 0.210 HD +ATOM 887 N ARG B 54 18.177 -7.002 7.499 1.00 0.00 -0.346 N +ATOM 888 HN ARG B 54 18.909 -7.564 7.933 1.00 0.00 0.163 HD +ATOM 889 CA ARG B 54 18.403 -6.493 6.138 1.00 0.00 0.176 C +ATOM 890 C ARG B 54 18.153 -4.978 6.015 1.00 0.00 0.240 C +ATOM 891 O ARG B 54 17.742 -4.481 4.964 1.00 0.00 -0.271 OA +ATOM 892 CB ARG B 54 17.629 -7.309 5.079 1.00 0.00 0.036 C +ATOM 893 CG ARG B 54 17.973 -8.791 5.094 1.00 0.00 0.023 C +ATOM 894 CD ARG B 54 17.638 -9.573 3.811 1.00 0.00 0.138 C +ATOM 895 NE ARG B 54 18.237 -10.916 3.875 1.00 0.00 -0.227 N +ATOM 896 HE ARG B 54 19.146 -11.049 3.432 1.00 0.00 0.177 HD +ATOM 897 CZ ARG B 54 17.678 -11.974 4.471 1.00 0.00 0.665 C +ATOM 898 NH1 ARG B 54 16.481 -11.897 5.050 1.00 0.00 -0.235 N +ATOM 899 1HH1 ARG B 54 16.054 -12.704 5.505 1.00 0.00 0.174 HD +ATOM 900 2HH1 ARG B 54 15.986 -11.005 5.035 1.00 0.00 0.174 HD +ATOM 901 NH2 ARG B 54 18.319 -13.130 4.490 1.00 0.00 -0.235 N +ATOM 902 1HH2 ARG B 54 17.892 -13.937 4.945 1.00 0.00 0.174 HD +ATOM 903 2HH2 ARG B 54 19.236 -13.189 4.047 1.00 0.00 0.174 HD +ATOM 904 N GLY B 55 18.433 -4.255 7.099 1.00 0.00 -0.351 N +ATOM 905 HN GLY B 55 18.721 -4.737 7.951 1.00 0.00 0.163 HD +ATOM 906 CA GLY B 55 18.343 -2.800 7.112 1.00 0.00 0.225 C +ATOM 907 C GLY B 55 16.975 -2.253 7.468 1.00 0.00 0.236 C +ATOM 908 O GLY B 55 16.780 -1.049 7.471 1.00 0.00 -0.272 OA +ATOM 909 N ALA B 56 16.027 -3.134 7.767 1.00 0.00 -0.347 N +ATOM 910 HN ALA B 56 16.259 -4.127 7.780 1.00 0.00 0.163 HD +ATOM 911 CA ALA B 56 14.663 -2.721 8.077 1.00 0.00 0.172 C +ATOM 912 C ALA B 56 14.643 -1.832 9.312 1.00 0.00 0.240 C +ATOM 913 O ALA B 56 15.527 -1.919 10.166 1.00 0.00 -0.271 OA +ATOM 914 CB ALA B 56 13.768 -3.935 8.270 1.00 0.00 0.042 C +ATOM 915 N VAL B 57 13.638 -0.972 9.399 1.00 0.00 -0.346 N +ATOM 916 HN VAL B 57 12.920 -0.969 8.674 1.00 0.00 0.163 HD +ATOM 917 CA VAL B 57 13.536 -0.036 10.501 1.00 0.00 0.180 C +ATOM 918 C VAL B 57 13.178 -0.789 11.774 1.00 0.00 0.241 C +ATOM 919 O VAL B 57 12.316 -1.666 11.763 1.00 0.00 -0.271 OA +ATOM 920 CB VAL B 57 12.495 1.068 10.207 1.00 0.00 0.009 C +ATOM 921 CG1 VAL B 57 12.371 2.021 11.376 1.00 0.00 0.012 C +ATOM 922 CG2 VAL B 57 12.881 1.838 8.947 1.00 0.00 0.012 C +ATOM 923 N LEU B 58 13.874 -0.472 12.857 1.00 0.00 -0.346 N +ATOM 924 HN LEU B 58 14.676 0.152 12.772 1.00 0.00 0.163 HD +ATOM 925 CA LEU B 58 13.515 -0.997 14.160 1.00 0.00 0.177 C +ATOM 926 C LEU B 58 12.623 -0.003 14.892 1.00 0.00 0.241 C +ATOM 927 O LEU B 58 12.608 1.197 14.590 1.00 0.00 -0.271 OA +ATOM 928 CB LEU B 58 14.764 -1.301 14.994 1.00 0.00 0.038 C +ATOM 929 CG LEU B 58 15.827 -2.222 14.389 1.00 0.00 -0.020 C +ATOM 930 CD1 LEU B 58 16.988 -2.334 15.339 1.00 0.00 0.009 C +ATOM 931 CD2 LEU B 58 15.291 -3.593 14.044 1.00 0.00 0.009 C +ATOM 932 N THR B 59 11.870 -0.500 15.862 1.00 0.00 -0.344 N +ATOM 933 HN THR B 59 11.970 -1.478 16.134 1.00 0.00 0.163 HD +ATOM 934 CA THR B 59 10.907 0.340 16.536 1.00 0.00 0.205 C +ATOM 935 C THR B 59 10.904 0.056 18.038 1.00 0.00 0.243 C +ATOM 936 O THR B 59 10.822 -1.101 18.472 1.00 0.00 -0.271 OA +ATOM 937 CB THR B 59 9.517 0.215 15.864 1.00 0.00 0.146 C +ATOM 938 CG2 THR B 59 8.529 -0.623 16.683 1.00 0.00 0.042 C +ATOM 939 OG1 THR B 59 8.984 1.522 15.648 1.00 0.00 -0.393 OA +ATOM 940 HG1 THR B 59 9.596 2.041 15.140 1.00 0.00 0.210 HD +ATOM 941 N HIS B 60 11.050 1.115 18.831 1.00 0.00 -0.346 N +ATOM 942 HN HIS B 60 11.239 2.032 18.426 1.00 0.00 0.163 HD +ATOM 943 CA HIS B 60 10.940 0.966 20.277 1.00 0.00 0.182 C +ATOM 944 C HIS B 60 10.016 2.002 20.865 1.00 0.00 0.241 C +ATOM 945 O HIS B 60 10.140 3.206 20.589 1.00 0.00 -0.271 OA +ATOM 946 CB HIS B 60 12.296 0.976 20.977 1.00 0.00 0.093 C +ATOM 947 CG HIS B 60 12.222 0.558 22.412 1.00 0.00 0.028 A +ATOM 948 CD2 HIS B 60 11.998 -0.652 22.976 1.00 0.00 0.114 A +ATOM 949 ND1 HIS B 60 12.367 1.447 23.457 1.00 0.00 -0.354 N +ATOM 950 HD1 HIS B 60 12.538 2.448 23.361 1.00 0.00 0.166 HD +ATOM 951 CE1 HIS B 60 12.250 0.797 24.603 1.00 0.00 0.180 A +ATOM 952 NE2 HIS B 60 12.028 -0.478 24.339 1.00 0.00 -0.360 N +ATOM 953 HE2 HIS B 60 11.900 -1.214 25.034 1.00 0.00 0.166 HD +ATOM 954 N ASN B 61 9.103 1.507 21.695 1.00 0.00 -0.346 N +ATOM 955 HN ASN B 61 9.227 0.554 22.038 1.00 0.00 0.163 HD +ATOM 956 CA ASN B 61 7.932 2.257 22.141 1.00 0.00 0.185 C +ATOM 957 C ASN B 61 6.966 2.489 20.958 1.00 0.00 0.241 C +ATOM 958 O ASN B 61 6.288 1.536 20.560 1.00 0.00 -0.271 OA +ATOM 959 CB ASN B 61 8.310 3.520 22.939 1.00 0.00 0.137 C +ATOM 960 CG ASN B 61 9.222 3.212 24.125 1.00 0.00 0.217 C +ATOM 961 ND2 ASN B 61 10.327 3.946 24.232 1.00 0.00 -0.370 N +ATOM 962 1HD2 ASN B 61 10.936 3.740 25.024 1.00 0.00 0.159 HD +ATOM 963 2HD2 ASN B 61 10.563 4.683 23.567 1.00 0.00 0.159 HD +ATOM 964 OD1 ASN B 61 8.936 2.319 24.931 1.00 0.00 -0.274 OA +ATOM 965 N GLY B 62 6.924 3.668 20.331 1.00 0.00 -0.351 N +ATOM 966 HN GLY B 62 6.146 3.819 19.689 1.00 0.00 0.163 HD +ATOM 967 CA GLY B 62 7.881 4.763 20.472 1.00 0.00 0.225 C +ATOM 968 C GLY B 62 8.135 5.294 19.076 1.00 0.00 0.236 C +ATOM 969 O GLY B 62 7.188 5.576 18.335 1.00 0.00 -0.272 OA +ATOM 970 N LYS B 63 9.401 5.431 18.698 1.00 0.00 -0.346 N +ATOM 971 HN LYS B 63 10.159 5.226 19.349 1.00 0.00 0.163 HD +ATOM 972 CA LYS B 63 9.694 5.878 17.342 1.00 0.00 0.176 C +ATOM 973 C LYS B 63 10.782 5.068 16.616 1.00 0.00 0.241 C +ATOM 974 O LYS B 63 11.277 4.054 17.115 1.00 0.00 -0.271 OA +ATOM 975 CB LYS B 63 9.919 7.404 17.265 1.00 0.00 0.035 C +ATOM 976 CG LYS B 63 8.605 8.200 17.093 1.00 0.00 0.004 C +ATOM 977 CD LYS B 63 8.749 9.480 16.251 1.00 0.00 0.027 C +ATOM 978 CE LYS B 63 8.746 10.745 17.108 1.00 0.00 0.229 C +ATOM 979 NZ LYS B 63 10.085 11.054 17.685 1.00 0.00 -0.079 N +ATOM 980 HZ1 LYS B 63 10.083 11.898 18.257 1.00 0.00 0.274 HD +ATOM 981 HZ2 LYS B 63 10.794 11.110 16.954 1.00 0.00 0.274 HD +ATOM 982 HZ3 LYS B 63 10.450 10.258 18.209 1.00 0.00 0.274 HD +ATOM 983 N ARG B 64 11.118 5.535 15.420 1.00 0.00 -0.346 N +ATOM 984 HN ARG B 64 10.731 6.432 15.125 1.00 0.00 0.163 HD +ATOM 985 CA ARG B 64 12.005 4.839 14.511 1.00 0.00 0.176 C +ATOM 986 C ARG B 64 13.460 4.806 14.990 1.00 0.00 0.241 C +ATOM 987 O ARG B 64 13.932 5.701 15.697 1.00 0.00 -0.271 OA +ATOM 988 CB ARG B 64 11.900 5.446 13.107 1.00 0.00 0.036 C +ATOM 989 CG ARG B 64 10.536 5.252 12.451 1.00 0.00 0.023 C +ATOM 990 CD ARG B 64 10.464 5.952 11.102 1.00 0.00 0.138 C +ATOM 991 NE ARG B 64 9.228 5.632 10.380 1.00 0.00 -0.227 N +ATOM 992 HE ARG B 64 9.173 4.723 9.921 1.00 0.00 0.177 HD +ATOM 993 CZ ARG B 64 8.169 6.439 10.277 1.00 0.00 0.665 C +ATOM 994 NH1 ARG B 64 8.169 7.641 10.850 1.00 0.00 -0.235 N +ATOM 995 1HH1 ARG B 64 8.991 7.945 11.372 1.00 0.00 0.174 HD +ATOM 996 2HH1 ARG B 64 7.360 8.257 10.771 1.00 0.00 0.174 HD +ATOM 997 NH2 ARG B 64 7.097 6.042 9.596 1.00 0.00 -0.235 N +ATOM 998 1HH2 ARG B 64 7.097 5.121 9.157 1.00 0.00 0.174 HD +ATOM 999 2HH2 ARG B 64 6.288 6.658 9.517 1.00 0.00 0.174 HD +ATOM 1000 N LEU B 65 14.134 3.725 14.622 1.00 0.00 -0.346 N +ATOM 1001 HN LEU B 65 13.616 2.969 14.174 1.00 0.00 0.163 HD +ATOM 1002 CA LEU B 65 15.556 3.548 14.814 1.00 0.00 0.177 C +ATOM 1003 C LEU B 65 16.014 3.012 13.473 1.00 0.00 0.241 C +ATOM 1004 O LEU B 65 15.494 2.008 12.979 1.00 0.00 -0.271 OA +ATOM 1005 CB LEU B 65 15.815 2.555 15.942 1.00 0.00 0.038 C +ATOM 1006 CG LEU B 65 17.213 2.348 16.535 1.00 0.00 -0.020 C +ATOM 1007 CD1 LEU B 65 18.040 3.638 16.612 1.00 0.00 0.009 C +ATOM 1008 CD2 LEU B 65 17.072 1.693 17.918 1.00 0.00 0.009 C +ATOM 1009 N GLU B 66 16.962 3.714 12.869 1.00 0.00 -0.346 N +ATOM 1010 HN GLU B 66 17.488 4.406 13.403 1.00 0.00 0.163 HD +ATOM 1011 CA GLU B 66 17.267 3.520 11.468 1.00 0.00 0.177 C +ATOM 1012 C GLU B 66 18.736 3.137 11.301 1.00 0.00 0.243 C +ATOM 1013 O GLU B 66 19.567 3.515 12.125 1.00 0.00 -0.271 OA +ATOM 1014 CB GLU B 66 16.916 4.796 10.698 1.00 0.00 0.045 C +ATOM 1015 CG GLU B 66 15.903 4.572 9.595 1.00 0.00 0.116 C +ATOM 1016 CD GLU B 66 15.153 5.830 9.220 1.00 0.00 0.172 C +ATOM 1017 OE1 GLU B 66 15.807 6.842 8.890 1.00 0.00 -0.648 OA +ATOM 1018 OE2 GLU B 66 13.901 5.811 9.245 1.00 0.00 -0.648 OA +ATOM 1019 N PRO B 67 19.064 2.370 10.249 1.00 0.00 -0.337 N +ATOM 1020 CA PRO B 67 20.450 1.903 10.141 1.00 0.00 0.179 C +ATOM 1021 C PRO B 67 21.421 3.021 9.791 1.00 0.00 0.241 C +ATOM 1022 O PRO B 67 21.087 3.911 9.027 1.00 0.00 -0.271 OA +ATOM 1023 CB PRO B 67 20.393 0.851 9.014 1.00 0.00 0.037 C +ATOM 1024 CG PRO B 67 19.193 1.226 8.200 1.00 0.00 0.022 C +ATOM 1025 CD PRO B 67 18.205 1.850 9.165 1.00 0.00 0.127 C +ATOM 1026 N ASN B 68 22.620 2.961 10.353 1.00 0.00 -0.346 N +ATOM 1027 HN ASN B 68 22.831 2.192 10.989 1.00 0.00 0.163 HD +ATOM 1028 CA ASN B 68 23.641 3.958 10.090 1.00 0.00 0.185 C +ATOM 1029 C ASN B 68 24.882 3.369 9.432 1.00 0.00 0.241 C +ATOM 1030 O ASN B 68 25.597 4.059 8.700 1.00 0.00 -0.271 OA +ATOM 1031 CB ASN B 68 24.028 4.688 11.380 1.00 0.00 0.137 C +ATOM 1032 CG ASN B 68 22.972 5.676 11.827 1.00 0.00 0.217 C +ATOM 1033 ND2 ASN B 68 21.794 5.177 12.185 1.00 0.00 -0.370 N +ATOM 1034 1HD2 ASN B 68 21.597 4.176 12.173 1.00 0.00 0.159 HD +ATOM 1035 2HD2 ASN B 68 21.082 5.843 12.486 1.00 0.00 0.159 HD +ATOM 1036 OD1 ASN B 68 23.209 6.882 11.842 1.00 0.00 -0.274 OA +ATOM 1037 N TRP B 69 25.152 2.105 9.711 1.00 0.00 -0.346 N +ATOM 1038 HN TRP B 69 24.559 1.601 10.370 1.00 0.00 0.163 HD +ATOM 1039 CA TRP B 69 26.278 1.420 9.096 1.00 0.00 0.181 C +ATOM 1040 C TRP B 69 25.937 -0.058 8.846 1.00 0.00 0.241 C +ATOM 1041 O TRP B 69 25.331 -0.701 9.678 1.00 0.00 -0.271 OA +ATOM 1042 CB TRP B 69 27.552 1.567 9.954 1.00 0.00 0.075 C +ATOM 1043 CG TRP B 69 28.723 0.791 9.406 1.00 0.00 -0.028 A +ATOM 1044 CD1 TRP B 69 29.652 1.232 8.503 1.00 0.00 0.096 A +ATOM 1045 CD2 TRP B 69 29.082 -0.565 9.718 1.00 0.00 -0.002 A +ATOM 1046 CE2 TRP B 69 30.242 -0.874 8.968 1.00 0.00 0.042 A +ATOM 1047 CE3 TRP B 69 28.542 -1.545 10.566 1.00 0.00 0.014 A +ATOM 1048 NE1 TRP B 69 30.564 0.237 8.231 1.00 0.00 -0.365 N +ATOM 1049 HE1 TRP B 69 31.351 0.314 7.586 1.00 0.00 0.165 HD +ATOM 1050 CZ2 TRP B 69 30.866 -2.124 9.032 1.00 0.00 0.030 A +ATOM 1051 CZ3 TRP B 69 29.163 -2.788 10.635 1.00 0.00 0.001 A +ATOM 1052 CH2 TRP B 69 30.316 -3.066 9.872 1.00 0.00 0.002 A +ATOM 1053 N ALA B 70 26.324 -0.593 7.699 1.00 0.00 -0.346 N +ATOM 1054 HN ALA B 70 26.806 -0.017 7.008 1.00 0.00 0.163 HD +ATOM 1055 CA ALA B 70 26.067 -1.998 7.416 1.00 0.00 0.172 C +ATOM 1056 C ALA B 70 27.124 -2.507 6.474 1.00 0.00 0.240 C +ATOM 1057 O ALA B 70 27.625 -1.750 5.649 1.00 0.00 -0.271 OA +ATOM 1058 CB ALA B 70 24.674 -2.191 6.806 1.00 0.00 0.042 C +ATOM 1059 N SER B 71 27.465 -3.785 6.613 1.00 0.00 -0.344 N +ATOM 1060 HN SER B 71 27.094 -4.306 7.408 1.00 0.00 0.163 HD +ATOM 1061 CA SER B 71 28.344 -4.470 5.680 1.00 0.00 0.200 C +ATOM 1062 C SER B 71 27.889 -5.895 5.423 1.00 0.00 0.243 C +ATOM 1063 O SER B 71 27.892 -6.727 6.327 1.00 0.00 -0.271 OA +ATOM 1064 CB SER B 71 29.778 -4.469 6.200 1.00 0.00 0.199 C +ATOM 1065 OG SER B 71 30.526 -5.459 5.529 1.00 0.00 -0.398 OA +ATOM 1066 HG SER B 71 31.419 -5.458 5.853 1.00 0.00 0.209 HD +ATOM 1067 N VAL B 72 27.520 -6.180 4.182 1.00 0.00 -0.346 N +ATOM 1068 HN VAL B 72 27.531 -5.442 3.478 1.00 0.00 0.163 HD +ATOM 1069 CA VAL B 72 27.094 -7.537 3.794 1.00 0.00 0.180 C +ATOM 1070 C VAL B 72 28.184 -8.612 3.988 1.00 0.00 0.241 C +ATOM 1071 O VAL B 72 27.908 -9.667 4.552 1.00 0.00 -0.271 OA +ATOM 1072 CB VAL B 72 26.506 -7.585 2.354 1.00 0.00 0.009 C +ATOM 1073 CG1 VAL B 72 26.036 -8.999 2.013 1.00 0.00 0.012 C +ATOM 1074 CG2 VAL B 72 25.323 -6.636 2.250 1.00 0.00 0.012 C +ATOM 1075 N LYS B 73 29.412 -8.337 3.551 1.00 0.00 -0.346 N +ATOM 1076 HN LYS B 73 29.593 -7.432 3.117 1.00 0.00 0.163 HD +ATOM 1077 CA LYS B 73 30.508 -9.298 3.677 1.00 0.00 0.176 C +ATOM 1078 C LYS B 73 30.737 -9.672 5.146 1.00 0.00 0.241 C +ATOM 1079 O LYS B 73 30.887 -10.852 5.488 1.00 0.00 -0.271 OA +ATOM 1080 CB LYS B 73 31.776 -8.723 3.044 1.00 0.00 0.035 C +ATOM 1081 CG LYS B 73 32.919 -9.710 2.851 1.00 0.00 0.004 C +ATOM 1082 CD LYS B 73 34.208 -8.972 2.493 1.00 0.00 0.027 C +ATOM 1083 CE LYS B 73 35.436 -9.837 2.763 1.00 0.00 0.229 C +ATOM 1084 NZ LYS B 73 35.701 -10.737 1.610 1.00 0.00 -0.079 N +ATOM 1085 HZ1 LYS B 73 36.522 -11.315 1.790 1.00 0.00 0.274 HD +ATOM 1086 HZ2 LYS B 73 35.787 -10.219 0.736 1.00 0.00 0.274 HD +ATOM 1087 HZ3 LYS B 73 34.885 -11.300 1.373 1.00 0.00 0.274 HD +ATOM 1088 N LYS B 74 30.733 -8.656 6.006 1.00 0.00 -0.346 N +ATOM 1089 HN LYS B 74 30.629 -7.713 5.632 1.00 0.00 0.163 HD +ATOM 1090 CA LYS B 74 30.868 -8.809 7.445 1.00 0.00 0.176 C +ATOM 1091 C LYS B 74 29.629 -9.450 8.039 1.00 0.00 0.241 C +ATOM 1092 O LYS B 74 29.710 -10.084 9.103 1.00 0.00 -0.271 OA +ATOM 1093 CB LYS B 74 31.011 -7.424 8.081 1.00 0.00 0.035 C +ATOM 1094 CG LYS B 74 32.398 -7.010 8.571 1.00 0.00 0.004 C +ATOM 1095 CD LYS B 74 33.514 -7.387 7.630 1.00 0.00 0.027 C +ATOM 1096 CE LYS B 74 34.824 -6.769 8.110 1.00 0.00 0.229 C +ATOM 1097 NZ LYS B 74 34.942 -5.335 7.639 1.00 0.00 -0.079 N +ATOM 1098 HZ1 LYS B 74 35.818 -4.922 7.960 1.00 0.00 0.274 HD +ATOM 1099 HZ2 LYS B 74 34.135 -4.777 7.919 1.00 0.00 0.274 HD +ATOM 1100 HZ3 LYS B 74 34.836 -5.259 6.627 1.00 0.00 0.274 HD +ATOM 1101 N ASP B 75 28.479 -9.238 7.385 1.00 0.00 -0.346 N +ATOM 1102 HN ASP B 75 28.516 -8.777 6.476 1.00 0.00 0.163 HD +ATOM 1103 CA ASP B 75 27.171 -9.636 7.913 1.00 0.00 0.186 C +ATOM 1104 C ASP B 75 26.912 -8.959 9.241 1.00 0.00 0.241 C +ATOM 1105 O ASP B 75 26.552 -9.616 10.222 1.00 0.00 -0.271 OA +ATOM 1106 CB ASP B 75 27.045 -11.159 8.071 1.00 0.00 0.147 C +ATOM 1107 CG ASP B 75 25.595 -11.615 8.218 1.00 0.00 0.175 C +ATOM 1108 OD1 ASP B 75 24.665 -10.821 7.902 1.00 0.00 -0.648 OA +ATOM 1109 OD2 ASP B 75 25.379 -12.775 8.654 1.00 0.00 -0.648 OA +ATOM 1110 N LEU B 76 27.112 -7.645 9.263 1.00 0.00 -0.346 N +ATOM 1111 HN LEU B 76 27.424 -7.188 8.406 1.00 0.00 0.163 HD +ATOM 1112 CA LEU B 76 26.908 -6.824 10.450 1.00 0.00 0.177 C +ATOM 1113 C LEU B 76 26.164 -5.532 10.089 1.00 0.00 0.241 C +ATOM 1114 O LEU B 76 26.273 -5.034 8.963 1.00 0.00 -0.271 OA +ATOM 1115 CB LEU B 76 28.247 -6.498 11.121 1.00 0.00 0.038 C +ATOM 1116 CG LEU B 76 29.133 -7.659 11.620 1.00 0.00 -0.020 C +ATOM 1117 CD1 LEU B 76 30.523 -7.171 12.035 1.00 0.00 0.009 C +ATOM 1118 CD2 LEU B 76 28.465 -8.365 12.779 1.00 0.00 0.009 C +ATOM 1119 N ILE B 77 25.390 -5.015 11.044 1.00 0.00 -0.346 N +ATOM 1120 HN ILE B 77 25.282 -5.522 11.922 1.00 0.00 0.163 HD +ATOM 1121 CA ILE B 77 24.691 -3.742 10.869 1.00 0.00 0.180 C +ATOM 1122 C ILE B 77 24.585 -2.999 12.216 1.00 0.00 0.241 C +ATOM 1123 O ILE B 77 24.549 -3.625 13.282 1.00 0.00 -0.271 OA +ATOM 1124 CB ILE B 77 23.298 -3.974 10.212 1.00 0.00 0.013 C +ATOM 1125 CG1 ILE B 77 22.609 -2.644 9.861 1.00 0.00 0.002 C +ATOM 1126 CG2 ILE B 77 22.440 -4.902 11.068 1.00 0.00 0.012 C +ATOM 1127 CD1 ILE B 77 21.362 -2.809 8.997 1.00 0.00 0.005 C +ATOM 1128 N SER B 78 24.580 -1.669 12.179 1.00 0.00 -0.344 N +ATOM 1129 HN SER B 78 24.687 -1.186 11.287 1.00 0.00 0.163 HD +ATOM 1130 CA SER B 78 24.422 -0.897 13.410 1.00 0.00 0.200 C +ATOM 1131 C SER B 78 23.385 0.200 13.256 1.00 0.00 0.243 C +ATOM 1132 O SER B 78 23.327 0.886 12.231 1.00 0.00 -0.271 OA +ATOM 1133 CB SER B 78 25.771 -0.361 13.909 1.00 0.00 0.199 C +ATOM 1134 OG SER B 78 26.304 0.618 13.036 1.00 0.00 -0.398 OA +ATOM 1135 HG SER B 78 27.139 0.950 13.345 1.00 0.00 0.209 HD +ATOM 1136 N TYR B 79 22.556 0.351 14.278 1.00 0.00 -0.346 N +ATOM 1137 HN TYR B 79 22.671 -0.238 15.103 1.00 0.00 0.163 HD +ATOM 1138 CA TYR B 79 21.480 1.341 14.253 1.00 0.00 0.180 C +ATOM 1139 C TYR B 79 21.782 2.469 15.226 1.00 0.00 0.241 C +ATOM 1140 O TYR B 79 22.123 2.215 16.381 1.00 0.00 -0.271 OA +ATOM 1141 CB TYR B 79 20.150 0.692 14.627 1.00 0.00 0.073 C +ATOM 1142 CG TYR B 79 19.564 -0.230 13.590 1.00 0.00 -0.056 A +ATOM 1143 CD1 TYR B 79 20.089 -1.511 13.370 1.00 0.00 0.010 A +ATOM 1144 CD2 TYR B 79 18.460 0.159 12.853 1.00 0.00 0.010 A +ATOM 1145 CE1 TYR B 79 19.535 -2.364 12.414 1.00 0.00 0.037 A +ATOM 1146 CE2 TYR B 79 17.905 -0.667 11.899 1.00 0.00 0.037 A +ATOM 1147 CZ TYR B 79 18.432 -1.924 11.685 1.00 0.00 0.065 A +ATOM 1148 OH TYR B 79 17.845 -2.732 10.741 1.00 0.00 -0.361 OA +ATOM 1149 HH TYR B 79 17.093 -2.432 10.244 1.00 0.00 0.217 HD +ATOM 1150 N GLY B 80 21.684 3.711 14.749 1.00 0.00 -0.351 N +ATOM 1151 HN GLY B 80 21.503 3.842 13.754 1.00 0.00 0.163 HD +ATOM 1152 CA GLY B 80 21.827 4.901 15.606 1.00 0.00 0.225 C +ATOM 1153 C GLY B 80 23.207 5.537 15.641 1.00 0.00 0.235 C +ATOM 1154 O GLY B 80 23.397 6.613 16.214 1.00 0.00 -0.272 OA +ATOM 1155 N GLY B 81 24.175 4.869 15.033 1.00 0.00 -0.351 N +ATOM 1156 HN GLY B 81 23.951 3.984 14.577 1.00 0.00 0.163 HD +ATOM 1157 CA GLY B 81 25.548 5.353 14.992 1.00 0.00 0.225 C +ATOM 1158 C GLY B 81 26.407 4.307 14.322 1.00 0.00 0.235 C +ATOM 1159 O GLY B 81 25.896 3.278 13.854 1.00 0.00 -0.272 OA +ATOM 1160 N GLY B 82 27.707 4.571 14.266 1.00 0.00 -0.351 N +ATOM 1161 HN GLY B 82 28.046 5.471 14.605 1.00 0.00 0.163 HD +ATOM 1162 CA GLY B 82 28.658 3.611 13.735 1.00 0.00 0.225 C +ATOM 1163 C GLY B 82 28.946 2.535 14.772 1.00 0.00 0.236 C +ATOM 1164 O GLY B 82 28.526 2.641 15.923 1.00 0.00 -0.272 OA +ATOM 1165 N TRP B 83 29.673 1.508 14.355 1.00 0.00 -0.346 N +ATOM 1166 HN TRP B 83 30.017 1.519 13.395 1.00 0.00 0.163 HD +ATOM 1167 CA TRP B 83 30.007 0.365 15.194 1.00 0.00 0.181 C +ATOM 1168 C TRP B 83 30.802 0.770 16.436 1.00 0.00 0.241 C +ATOM 1169 O TRP B 83 31.790 1.495 16.329 1.00 0.00 -0.271 OA +ATOM 1170 CB TRP B 83 30.815 -0.628 14.363 1.00 0.00 0.075 C +ATOM 1171 CG TRP B 83 30.827 -2.004 14.900 1.00 0.00 -0.028 A +ATOM 1172 CD1 TRP B 83 31.841 -2.606 15.586 1.00 0.00 0.096 A +ATOM 1173 CD2 TRP B 83 29.781 -2.974 14.789 1.00 0.00 -0.002 A +ATOM 1174 CE2 TRP B 83 30.230 -4.145 15.436 1.00 0.00 0.042 A +ATOM 1175 CE3 TRP B 83 28.507 -2.966 14.210 1.00 0.00 0.014 A +ATOM 1176 NE1 TRP B 83 31.492 -3.895 15.907 1.00 0.00 -0.365 N +ATOM 1177 HE1 TRP B 83 32.078 -4.559 16.414 1.00 0.00 0.165 HD +ATOM 1178 CZ2 TRP B 83 29.446 -5.301 15.525 1.00 0.00 0.030 A +ATOM 1179 CZ3 TRP B 83 27.730 -4.112 14.298 1.00 0.00 0.001 A +ATOM 1180 CH2 TRP B 83 28.206 -5.266 14.952 1.00 0.00 0.002 A +ATOM 1181 N ARG B 84 30.367 0.294 17.603 1.00 0.00 -0.346 N +ATOM 1182 HN ARG B 84 29.580 -0.355 17.603 1.00 0.00 0.163 HD +ATOM 1183 CA ARG B 84 30.975 0.665 18.894 1.00 0.00 0.176 C +ATOM 1184 C ARG B 84 31.600 -0.500 19.663 1.00 0.00 0.241 C +ATOM 1185 O ARG B 84 32.173 -0.298 20.734 1.00 0.00 -0.271 OA +ATOM 1186 CB ARG B 84 29.956 1.373 19.796 1.00 0.00 0.036 C +ATOM 1187 CG ARG B 84 29.341 2.632 19.193 1.00 0.00 0.023 C +ATOM 1188 CD ARG B 84 30.228 3.868 19.313 1.00 0.00 0.138 C +ATOM 1189 NE ARG B 84 29.931 4.777 18.206 1.00 0.00 -0.227 N +ATOM 1190 HE ARG B 84 30.281 4.517 17.284 1.00 0.00 0.177 HD +ATOM 1191 CZ ARG B 84 29.242 5.916 18.297 1.00 0.00 0.665 C +ATOM 1192 NH1 ARG B 84 28.772 6.350 19.468 1.00 0.00 -0.235 N +ATOM 1193 1HH1 ARG B 84 28.935 5.803 20.313 1.00 0.00 0.174 HD +ATOM 1194 2HH1 ARG B 84 28.245 7.221 19.538 1.00 0.00 0.174 HD +ATOM 1195 NH2 ARG B 84 29.029 6.629 17.195 1.00 0.00 -0.235 N +ATOM 1196 1HH2 ARG B 84 29.388 6.297 16.300 1.00 0.00 0.174 HD +ATOM 1197 2HH2 ARG B 84 28.502 7.500 17.265 1.00 0.00 0.174 HD +ATOM 1198 N LEU B 85 31.478 -1.711 19.130 1.00 0.00 -0.346 N +ATOM 1199 HN LEU B 85 30.958 -1.815 18.258 1.00 0.00 0.163 HD +ATOM 1200 CA LEU B 85 32.063 -2.902 19.749 1.00 0.00 0.177 C +ATOM 1201 C LEU B 85 33.481 -3.121 19.216 1.00 0.00 0.241 C +ATOM 1202 O LEU B 85 33.670 -3.720 18.158 1.00 0.00 -0.271 OA +ATOM 1203 CB LEU B 85 31.189 -4.130 19.474 1.00 0.00 0.038 C +ATOM 1204 CG LEU B 85 29.678 -4.032 19.727 1.00 0.00 -0.020 C +ATOM 1205 CD1 LEU B 85 28.949 -5.254 19.184 1.00 0.00 0.009 C +ATOM 1206 CD2 LEU B 85 29.347 -3.839 21.198 1.00 0.00 0.009 C +ATOM 1207 N SER B 86 34.473 -2.638 19.963 1.00 0.00 -0.344 N +ATOM 1208 HN SER B 86 34.254 -2.282 20.894 1.00 0.00 0.163 HD +ATOM 1209 CA SER B 86 35.867 -2.595 19.506 1.00 0.00 0.200 C +ATOM 1210 C SER B 86 36.764 -3.756 19.964 1.00 0.00 0.243 C +ATOM 1211 O SER B 86 37.886 -3.898 19.464 1.00 0.00 -0.271 OA +ATOM 1212 CB SER B 86 36.505 -1.290 19.972 1.00 0.00 0.199 C +ATOM 1213 OG SER B 86 36.587 -1.269 21.388 1.00 0.00 -0.398 OA +ATOM 1214 HG SER B 86 36.984 -0.456 21.678 1.00 0.00 0.209 HD +ATOM 1215 N ALA B 87 36.295 -4.557 20.922 1.00 0.00 -0.346 N +ATOM 1216 HN ALA B 87 35.356 -4.400 21.287 1.00 0.00 0.163 HD +ATOM 1217 CA ALA B 87 37.096 -5.655 21.461 1.00 0.00 0.172 C +ATOM 1218 C ALA B 87 37.352 -6.734 20.412 1.00 0.00 0.240 C +ATOM 1219 O ALA B 87 36.479 -7.050 19.603 1.00 0.00 -0.271 OA +ATOM 1220 CB ALA B 87 36.439 -6.249 22.689 1.00 0.00 0.042 C +ATOM 1221 N GLN B 88 38.563 -7.280 20.437 1.00 0.00 -0.346 N +ATOM 1222 HN GLN B 88 39.202 -7.005 21.183 1.00 0.00 0.163 HD +ATOM 1223 CA GLN B 88 39.025 -8.251 19.454 1.00 0.00 0.177 C +ATOM 1224 C GLN B 88 39.303 -9.559 20.183 1.00 0.00 0.241 C +ATOM 1225 O GLN B 88 39.922 -9.546 21.243 1.00 0.00 -0.271 OA +ATOM 1226 CB GLN B 88 40.328 -7.743 18.830 1.00 0.00 0.044 C +ATOM 1227 CG GLN B 88 40.378 -7.777 17.316 1.00 0.00 0.105 C +ATOM 1228 CD GLN B 88 39.191 -7.055 16.666 1.00 0.00 0.215 C +ATOM 1229 NE2 GLN B 88 38.683 -7.631 15.582 1.00 0.00 -0.370 N +ATOM 1230 1HE2 GLN B 88 39.061 -8.493 15.189 1.00 0.00 0.159 HD +ATOM 1231 2HE2 GLN B 88 37.894 -7.151 15.150 1.00 0.00 0.159 HD +ATOM 1232 OE1 GLN B 88 38.730 -6.003 17.145 1.00 0.00 -0.274 OA +ATOM 1233 N TRP B 89 38.856 -10.682 19.623 1.00 0.00 -0.346 N +ATOM 1234 HN TRP B 89 38.286 -10.629 18.779 1.00 0.00 0.163 HD +ATOM 1235 CA TRP B 89 39.168 -11.985 20.197 1.00 0.00 0.181 C +ATOM 1236 C TRP B 89 40.640 -12.351 20.023 1.00 0.00 0.241 C +ATOM 1237 O TRP B 89 41.193 -12.173 18.941 1.00 0.00 -0.271 OA +ATOM 1238 CB TRP B 89 38.309 -13.066 19.567 1.00 0.00 0.075 C +ATOM 1239 CG TRP B 89 38.689 -14.436 20.030 1.00 0.00 -0.028 A +ATOM 1240 CD1 TRP B 89 38.490 -14.961 21.267 1.00 0.00 0.096 A +ATOM 1241 CD2 TRP B 89 39.342 -15.451 19.263 1.00 0.00 -0.002 A +ATOM 1242 CE2 TRP B 89 39.500 -16.569 20.105 1.00 0.00 0.042 A +ATOM 1243 CE3 TRP B 89 39.813 -15.522 17.945 1.00 0.00 0.014 A +ATOM 1244 NE1 TRP B 89 38.976 -16.240 21.326 1.00 0.00 -0.365 N +ATOM 1245 HE1 TRP B 89 38.952 -16.847 22.145 1.00 0.00 0.165 HD +ATOM 1246 CZ2 TRP B 89 40.112 -17.746 19.677 1.00 0.00 0.030 A +ATOM 1247 CZ3 TRP B 89 40.421 -16.693 17.519 1.00 0.00 0.001 A +ATOM 1248 CH2 TRP B 89 40.561 -17.791 18.382 1.00 0.00 0.002 A +ATOM 1249 N GLN B 90 41.264 -12.860 21.087 1.00 0.00 -0.346 N +ATOM 1250 HN GLN B 90 40.765 -12.924 21.974 1.00 0.00 0.163 HD +ATOM 1251 CA GLN B 90 42.654 -13.330 21.009 1.00 0.00 0.177 C +ATOM 1252 C GLN B 90 42.701 -14.836 20.800 1.00 0.00 0.241 C +ATOM 1253 O GLN B 90 41.894 -15.578 21.370 1.00 0.00 -0.271 OA +ATOM 1254 CB GLN B 90 43.463 -12.973 22.260 1.00 0.00 0.044 C +ATOM 1255 CG GLN B 90 43.183 -11.613 22.860 1.00 0.00 0.105 C +ATOM 1256 CD GLN B 90 43.510 -10.470 21.918 1.00 0.00 0.215 C +ATOM 1257 NE2 GLN B 90 42.605 -9.501 21.842 1.00 0.00 -0.370 N +ATOM 1258 1HE2 GLN B 90 42.825 -8.732 21.209 1.00 0.00 0.159 HD +ATOM 1259 2HE2 GLN B 90 41.739 -9.516 22.381 1.00 0.00 0.159 HD +ATOM 1260 OE1 GLN B 90 44.561 -10.452 21.264 1.00 0.00 -0.274 OA +ATOM 1261 N LYS B 91 43.650 -15.275 19.978 1.00 0.00 -0.346 N +ATOM 1262 HN LYS B 91 44.253 -14.592 19.519 1.00 0.00 0.163 HD +ATOM 1263 CA LYS B 91 43.865 -16.688 19.706 1.00 0.00 0.176 C +ATOM 1264 C LYS B 91 44.156 -17.379 21.040 1.00 0.00 0.240 C +ATOM 1265 O LYS B 91 44.919 -16.868 21.855 1.00 0.00 -0.271 OA +ATOM 1266 CB LYS B 91 45.016 -16.849 18.696 1.00 0.00 0.035 C +ATOM 1267 CG LYS B 91 45.203 -18.252 18.084 1.00 0.00 0.004 C +ATOM 1268 CD LYS B 91 45.570 -18.143 16.598 1.00 0.00 0.027 C +ATOM 1269 CE LYS B 91 46.355 -19.357 16.090 1.00 0.00 0.229 C +ATOM 1270 NZ LYS B 91 47.819 -19.252 16.382 1.00 0.00 -0.079 N +ATOM 1271 HZ1 LYS B 91 48.342 -20.060 16.044 1.00 0.00 0.274 HD +ATOM 1272 HZ2 LYS B 91 47.985 -19.096 17.376 1.00 0.00 0.274 HD +ATOM 1273 HZ3 LYS B 91 48.206 -18.383 16.014 1.00 0.00 0.274 HD +ATOM 1274 N GLY B 92 43.488 -18.502 21.283 1.00 0.00 -0.351 N +ATOM 1275 HN GLY B 92 42.835 -18.850 20.581 1.00 0.00 0.163 HD +ATOM 1276 CA GLY B 92 43.658 -19.254 22.522 1.00 0.00 0.225 C +ATOM 1277 C GLY B 92 42.929 -18.798 23.781 1.00 0.00 0.236 C +ATOM 1278 O GLY B 92 43.089 -19.426 24.826 1.00 0.00 -0.272 OA +ATOM 1279 N GLU B 93 42.150 -17.718 23.720 1.00 0.00 -0.346 N +ATOM 1280 HN GLU B 93 42.097 -17.174 22.859 1.00 0.00 0.163 HD +ATOM 1281 CA GLU B 93 41.365 -17.311 24.899 1.00 0.00 0.177 C +ATOM 1282 C GLU B 93 39.960 -17.833 24.735 1.00 0.00 0.241 C +ATOM 1283 O GLU B 93 39.415 -17.819 23.632 1.00 0.00 -0.271 OA +ATOM 1284 CB GLU B 93 41.282 -15.791 25.100 1.00 0.00 0.045 C +ATOM 1285 CG GLU B 93 42.332 -14.943 24.416 1.00 0.00 0.116 C +ATOM 1286 CD GLU B 93 43.602 -14.790 25.211 1.00 0.00 0.172 C +ATOM 1287 OE1 GLU B 93 44.416 -15.745 25.194 1.00 0.00 -0.648 OA +ATOM 1288 OE2 GLU B 93 43.793 -13.713 25.834 1.00 0.00 -0.648 OA +ATOM 1289 N GLU B 94 39.363 -18.272 25.832 1.00 0.00 -0.346 N +ATOM 1290 HN GLU B 94 39.847 -18.221 26.729 1.00 0.00 0.163 HD +ATOM 1291 CA GLU B 94 38.026 -18.825 25.765 1.00 0.00 0.177 C +ATOM 1292 C GLU B 94 37.021 -17.694 25.850 1.00 0.00 0.241 C +ATOM 1293 O GLU B 94 37.311 -16.656 26.435 1.00 0.00 -0.271 OA +ATOM 1294 CB GLU B 94 37.802 -19.866 26.867 1.00 0.00 0.045 C +ATOM 1295 CG GLU B 94 37.794 -19.318 28.281 1.00 0.00 0.116 C +ATOM 1296 CD GLU B 94 39.152 -19.338 28.965 1.00 0.00 0.172 C +ATOM 1297 OE1 GLU B 94 40.201 -19.305 28.284 1.00 0.00 -0.648 OA +ATOM 1298 OE2 GLU B 94 39.165 -19.391 30.211 1.00 0.00 -0.648 OA +ATOM 1299 N VAL B 95 35.843 -17.907 25.273 1.00 0.00 -0.346 N +ATOM 1300 HN VAL B 95 35.653 -18.827 24.876 1.00 0.00 0.163 HD +ATOM 1301 CA VAL B 95 34.812 -16.884 25.183 1.00 0.00 0.180 C +ATOM 1302 C VAL B 95 33.505 -17.423 25.726 1.00 0.00 0.241 C +ATOM 1303 O VAL B 95 33.383 -18.614 25.980 1.00 0.00 -0.271 OA +ATOM 1304 CB VAL B 95 34.562 -16.465 23.707 1.00 0.00 0.009 C +ATOM 1305 CG1 VAL B 95 35.813 -15.843 23.099 1.00 0.00 0.012 C +ATOM 1306 CG2 VAL B 95 34.093 -17.660 22.870 1.00 0.00 0.012 C +ATOM 1307 N GLN B 96 32.522 -16.557 25.900 1.00 0.00 -0.346 N +ATOM 1308 HN GLN B 96 32.710 -15.557 25.833 1.00 0.00 0.163 HD +ATOM 1309 CA GLN B 96 31.184 -17.019 26.184 1.00 0.00 0.177 C +ATOM 1310 C GLN B 96 30.249 -16.482 25.119 1.00 0.00 0.241 C +ATOM 1311 O GLN B 96 30.429 -15.367 24.613 1.00 0.00 -0.271 OA +ATOM 1312 CB GLN B 96 30.732 -16.595 27.580 1.00 0.00 0.044 C +ATOM 1313 CG GLN B 96 31.443 -17.346 28.726 1.00 0.00 0.105 C +ATOM 1314 CD GLN B 96 30.854 -17.071 30.119 1.00 0.00 0.215 C +ATOM 1315 NE2 GLN B 96 31.307 -17.836 31.112 1.00 0.00 -0.370 N +ATOM 1316 1HE2 GLN B 96 30.916 -17.654 32.036 1.00 0.00 0.159 HD +ATOM 1317 2HE2 GLN B 96 32.001 -18.569 30.962 1.00 0.00 0.159 HD +ATOM 1318 OE1 GLN B 96 30.019 -16.189 30.300 1.00 0.00 -0.274 OA +ATOM 1319 N VAL B 97 29.268 -17.299 24.762 1.00 0.00 -0.346 N +ATOM 1320 HN VAL B 97 29.291 -18.266 25.087 1.00 0.00 0.163 HD +ATOM 1321 CA VAL B 97 28.164 -16.870 23.928 1.00 0.00 0.180 C +ATOM 1322 C VAL B 97 26.958 -16.677 24.831 1.00 0.00 0.241 C +ATOM 1323 O VAL B 97 26.585 -17.590 25.571 1.00 0.00 -0.271 OA +ATOM 1324 CB VAL B 97 27.822 -17.914 22.850 1.00 0.00 0.009 C +ATOM 1325 CG1 VAL B 97 26.739 -17.376 21.897 1.00 0.00 0.012 C +ATOM 1326 CG2 VAL B 97 29.067 -18.288 22.072 1.00 0.00 0.012 C +ATOM 1327 N ILE B 98 26.363 -15.489 24.790 1.00 0.00 -0.346 N +ATOM 1328 HN ILE B 98 26.785 -14.737 24.246 1.00 0.00 0.163 HD +ATOM 1329 CA ILE B 98 25.124 -15.242 25.504 1.00 0.00 0.180 C +ATOM 1330 C ILE B 98 24.005 -15.596 24.539 1.00 0.00 0.241 C +ATOM 1331 O ILE B 98 23.536 -14.756 23.760 1.00 0.00 -0.271 OA +ATOM 1332 CB ILE B 98 24.999 -13.776 26.026 1.00 0.00 0.013 C +ATOM 1333 CG1 ILE B 98 26.230 -13.379 26.845 1.00 0.00 0.002 C +ATOM 1334 CG2 ILE B 98 23.718 -13.608 26.863 1.00 0.00 0.012 C +ATOM 1335 CD1 ILE B 98 26.269 -11.911 27.276 1.00 0.00 0.005 C +ATOM 1336 N ALA B 99 23.584 -16.852 24.585 1.00 0.00 -0.346 N +ATOM 1337 HN ALA B 99 23.914 -17.468 25.328 1.00 0.00 0.163 HD +ATOM 1338 CA ALA B 99 22.663 -17.358 23.593 1.00 0.00 0.172 C +ATOM 1339 C ALA B 99 21.240 -17.038 23.989 1.00 0.00 0.240 C +ATOM 1340 O ALA B 99 20.765 -17.454 25.048 1.00 0.00 -0.271 OA +ATOM 1341 CB ALA B 99 22.843 -18.854 23.419 1.00 0.00 0.042 C +ATOM 1342 N VAL B 100 20.557 -16.301 23.130 1.00 0.00 -0.346 N +ATOM 1343 HN VAL B 100 21.011 -15.966 22.280 1.00 0.00 0.163 HD +ATOM 1344 CA VAL B 100 19.165 -15.963 23.383 1.00 0.00 0.180 C +ATOM 1345 C VAL B 100 18.333 -16.636 22.313 1.00 0.00 0.241 C +ATOM 1346 O VAL B 100 18.109 -16.071 21.238 1.00 0.00 -0.271 OA +ATOM 1347 CB VAL B 100 18.941 -14.422 23.397 1.00 0.00 0.009 C +ATOM 1348 CG1 VAL B 100 17.572 -14.080 23.972 1.00 0.00 0.012 C +ATOM 1349 CG2 VAL B 100 20.044 -13.720 24.204 1.00 0.00 0.012 C +ATOM 1350 N GLU B 101 17.903 -17.860 22.597 1.00 0.00 -0.346 N +ATOM 1351 HN GLU B 101 18.130 -18.274 23.501 1.00 0.00 0.163 HD +ATOM 1352 CA GLU B 101 17.113 -18.621 21.640 1.00 0.00 0.177 C +ATOM 1353 C GLU B 101 15.631 -18.253 21.788 1.00 0.00 0.243 C +ATOM 1354 O GLU B 101 15.222 -17.824 22.858 1.00 0.00 -0.271 OA +ATOM 1355 CB GLU B 101 17.306 -20.121 21.858 1.00 0.00 0.045 C +ATOM 1356 CG GLU B 101 18.735 -20.610 21.837 1.00 0.00 0.116 C +ATOM 1357 CD GLU B 101 18.831 -22.136 21.681 1.00 0.00 0.172 C +ATOM 1358 OE1 GLU B 101 18.757 -22.646 20.535 1.00 0.00 -0.648 OA +ATOM 1359 OE2 GLU B 101 19.004 -22.826 22.716 1.00 0.00 -0.648 OA +ATOM 1360 N PRO B 102 14.834 -18.385 20.708 1.00 0.00 -0.337 N +ATOM 1361 CA PRO B 102 13.393 -18.176 20.802 1.00 0.00 0.179 C +ATOM 1362 C PRO B 102 12.709 -19.021 21.882 1.00 0.00 0.241 C +ATOM 1363 O PRO B 102 12.881 -20.256 21.933 1.00 0.00 -0.271 OA +ATOM 1364 CB PRO B 102 12.901 -18.568 19.402 1.00 0.00 0.037 C +ATOM 1365 CG PRO B 102 14.011 -18.147 18.529 1.00 0.00 0.022 C +ATOM 1366 CD PRO B 102 15.261 -18.510 19.299 1.00 0.00 0.127 C +ATOM 1367 N GLY B 103 11.950 -18.346 22.747 1.00 0.00 -0.351 N +ATOM 1368 HN GLY B 103 11.886 -17.331 22.663 1.00 0.00 0.163 HD +ATOM 1369 CA GLY B 103 11.211 -19.014 23.806 1.00 0.00 0.225 C +ATOM 1370 C GLY B 103 12.057 -19.580 24.933 1.00 0.00 0.236 C +ATOM 1371 O GLY B 103 11.545 -20.298 25.781 1.00 0.00 -0.272 OA +ATOM 1372 N LYS B 104 13.348 -19.257 24.955 1.00 0.00 -0.346 N +ATOM 1373 HN LYS B 104 13.722 -18.649 24.226 1.00 0.00 0.163 HD +ATOM 1374 CA LYS B 104 14.248 -19.756 26.006 1.00 0.00 0.176 C +ATOM 1375 C LYS B 104 14.878 -18.613 26.803 1.00 0.00 0.241 C +ATOM 1376 O LYS B 104 15.172 -17.535 26.263 1.00 0.00 -0.271 OA +ATOM 1377 CB LYS B 104 15.377 -20.624 25.418 1.00 0.00 0.035 C +ATOM 1378 CG LYS B 104 14.946 -21.881 24.637 1.00 0.00 0.004 C +ATOM 1379 CD LYS B 104 14.728 -23.074 25.557 1.00 0.00 0.027 C +ATOM 1380 CE LYS B 104 15.152 -24.383 24.888 1.00 0.00 0.229 C +ATOM 1381 NZ LYS B 104 16.647 -24.484 24.703 1.00 0.00 -0.079 N +ATOM 1382 HZ1 LYS B 104 16.930 -25.357 24.257 1.00 0.00 0.274 HD +ATOM 1383 HZ2 LYS B 104 17.135 -24.350 25.588 1.00 0.00 0.274 HD +ATOM 1384 HZ3 LYS B 104 17.008 -23.678 24.192 1.00 0.00 0.274 HD +ATOM 1385 N ASN B 105 15.099 -18.862 28.088 1.00 0.00 -0.346 N +ATOM 1386 HN ASN B 105 14.712 -19.706 28.510 1.00 0.00 0.163 HD +ATOM 1387 CA ASN B 105 15.882 -17.951 28.900 1.00 0.00 0.185 C +ATOM 1388 C ASN B 105 17.285 -17.820 28.290 1.00 0.00 0.243 C +ATOM 1389 O ASN B 105 17.787 -18.777 27.706 1.00 0.00 -0.271 OA +ATOM 1390 CB ASN B 105 15.940 -18.444 30.354 1.00 0.00 0.137 C +ATOM 1391 CG ASN B 105 14.594 -18.315 31.071 1.00 0.00 0.217 C +ATOM 1392 ND2 ASN B 105 14.208 -19.360 31.796 1.00 0.00 -0.370 N +ATOM 1393 1HD2 ASN B 105 14.764 -20.212 31.871 1.00 0.00 0.159 HD +ATOM 1394 2HD2 ASN B 105 13.311 -19.274 32.274 1.00 0.00 0.159 HD +ATOM 1395 OD1 ASN B 105 13.919 -17.282 30.980 1.00 0.00 -0.274 OA +ATOM 1396 N PRO B 106 17.896 -16.628 28.383 1.00 0.00 -0.337 N +ATOM 1397 CA PRO B 106 19.273 -16.464 27.933 1.00 0.00 0.179 C +ATOM 1398 C PRO B 106 20.178 -17.378 28.743 1.00 0.00 0.241 C +ATOM 1399 O PRO B 106 19.898 -17.622 29.913 1.00 0.00 -0.271 OA +ATOM 1400 CB PRO B 106 19.587 -15.002 28.272 1.00 0.00 0.037 C +ATOM 1401 CG PRO B 106 18.277 -14.344 28.441 1.00 0.00 0.022 C +ATOM 1402 CD PRO B 106 17.357 -15.392 28.978 1.00 0.00 0.127 C +ATOM 1403 N LYS B 107 21.234 -17.899 28.124 1.00 0.00 -0.346 N +ATOM 1404 HN LYS B 107 21.386 -17.690 27.137 1.00 0.00 0.163 HD +ATOM 1405 CA LYS B 107 22.177 -18.760 28.820 1.00 0.00 0.176 C +ATOM 1406 C LYS B 107 23.567 -18.613 28.233 1.00 0.00 0.241 C +ATOM 1407 O LYS B 107 23.734 -18.692 27.022 1.00 0.00 -0.271 OA +ATOM 1408 CB LYS B 107 21.714 -20.216 28.718 1.00 0.00 0.035 C +ATOM 1409 CG LYS B 107 22.351 -21.139 29.734 1.00 0.00 0.004 C +ATOM 1410 CD LYS B 107 21.872 -22.564 29.543 1.00 0.00 0.027 C +ATOM 1411 CE LYS B 107 22.695 -23.532 30.379 1.00 0.00 0.229 C +ATOM 1412 NZ LYS B 107 22.654 -24.900 29.794 1.00 0.00 -0.079 N +ATOM 1413 HZ1 LYS B 107 23.206 -25.549 30.355 1.00 0.00 0.274 HD +ATOM 1414 HZ2 LYS B 107 22.946 -24.902 28.817 1.00 0.00 0.274 HD +ATOM 1415 HZ3 LYS B 107 21.697 -25.229 29.669 1.00 0.00 0.274 HD +ATOM 1416 N ASN B 108 24.565 -18.397 29.083 1.00 0.00 -0.346 N +ATOM 1417 HN ASN B 108 24.355 -18.307 30.077 1.00 0.00 0.163 HD +ATOM 1418 CA ASN B 108 25.959 -18.283 28.640 1.00 0.00 0.185 C +ATOM 1419 C ASN B 108 26.580 -19.651 28.417 1.00 0.00 0.241 C +ATOM 1420 O ASN B 108 26.425 -20.555 29.232 1.00 0.00 -0.271 OA +ATOM 1421 CB ASN B 108 26.814 -17.529 29.669 1.00 0.00 0.137 C +ATOM 1422 CG ASN B 108 26.484 -16.052 29.756 1.00 0.00 0.217 C +ATOM 1423 ND2 ASN B 108 27.510 -15.231 29.885 1.00 0.00 -0.370 N +ATOM 1424 1HD2 ASN B 108 27.288 -14.237 29.944 1.00 0.00 0.159 HD +ATOM 1425 2HD2 ASN B 108 28.476 -15.559 29.897 1.00 0.00 0.159 HD +ATOM 1426 OD1 ASN B 108 25.320 -15.657 29.742 1.00 0.00 -0.274 OA +ATOM 1427 N PHE B 109 27.300 -19.801 27.325 1.00 0.00 -0.346 N +ATOM 1428 HN PHE B 109 27.394 -19.023 26.672 1.00 0.00 0.163 HD +ATOM 1429 CA PHE B 109 27.957 -21.054 27.043 1.00 0.00 0.180 C +ATOM 1430 C PHE B 109 29.419 -20.775 26.819 1.00 0.00 0.241 C +ATOM 1431 O PHE B 109 29.783 -19.982 25.956 1.00 0.00 -0.271 OA +ATOM 1432 CB PHE B 109 27.336 -21.722 25.822 1.00 0.00 0.073 C +ATOM 1433 CG PHE B 109 25.945 -22.243 26.060 1.00 0.00 -0.056 A +ATOM 1434 CD1 PHE B 109 25.742 -23.504 26.624 1.00 0.00 0.007 A +ATOM 1435 CD2 PHE B 109 24.840 -21.478 25.729 1.00 0.00 0.007 A +ATOM 1436 CE1 PHE B 109 24.440 -23.994 26.839 1.00 0.00 0.001 A +ATOM 1437 CE2 PHE B 109 23.539 -21.951 25.946 1.00 0.00 0.001 A +ATOM 1438 CZ PHE B 109 23.342 -23.209 26.496 1.00 0.00 0.000 A +ATOM 1439 N GLN B 110 30.265 -21.398 27.620 1.00 0.00 -0.346 N +ATOM 1440 HN GLN B 110 29.915 -22.047 28.325 1.00 0.00 0.163 HD +ATOM 1441 CA GLN B 110 31.691 -21.160 27.497 1.00 0.00 0.177 C +ATOM 1442 C GLN B 110 32.245 -22.107 26.451 1.00 0.00 0.241 C +ATOM 1443 O GLN B 110 31.839 -23.270 26.384 1.00 0.00 -0.271 OA +ATOM 1444 CB GLN B 110 32.391 -21.363 28.839 1.00 0.00 0.044 C +ATOM 1445 CG GLN B 110 33.801 -20.841 28.861 1.00 0.00 0.105 C +ATOM 1446 CD GLN B 110 34.334 -20.679 30.264 1.00 0.00 0.215 C +ATOM 1447 NE2 GLN B 110 35.440 -21.359 30.557 1.00 0.00 -0.370 N +ATOM 1448 1HE2 GLN B 110 35.800 -21.250 31.505 1.00 0.00 0.159 HD +ATOM 1449 2HE2 GLN B 110 35.905 -21.970 29.885 1.00 0.00 0.159 HD +ATOM 1450 OE1 GLN B 110 33.773 -19.941 31.075 1.00 0.00 -0.274 OA +ATOM 1451 N THR B 111 33.161 -21.606 25.631 1.00 0.00 -0.344 N +ATOM 1452 HN THR B 111 33.431 -20.627 25.724 1.00 0.00 0.163 HD +ATOM 1453 CA THR B 111 33.787 -22.418 24.606 1.00 0.00 0.205 C +ATOM 1454 C THR B 111 35.172 -21.901 24.266 1.00 0.00 0.243 C +ATOM 1455 O THR B 111 35.469 -20.706 24.434 1.00 0.00 -0.271 OA +ATOM 1456 CB THR B 111 32.890 -22.523 23.329 1.00 0.00 0.146 C +ATOM 1457 CG2 THR B 111 32.951 -21.280 22.479 1.00 0.00 0.042 C +ATOM 1458 OG1 THR B 111 33.291 -23.657 22.558 1.00 0.00 -0.393 OA +ATOM 1459 HG1 THR B 111 32.746 -23.721 21.782 1.00 0.00 0.210 HD +ATOM 1460 N MET B 112 36.029 -22.808 23.820 1.00 0.00 -0.346 N +ATOM 1461 HN MET B 112 35.761 -23.792 23.823 1.00 0.00 0.163 HD +ATOM 1462 CA MET B 112 37.344 -22.431 23.326 1.00 0.00 0.177 C +ATOM 1463 C MET B 112 37.212 -22.506 21.832 1.00 0.00 0.243 C +ATOM 1464 O MET B 112 37.136 -23.604 21.284 1.00 0.00 -0.271 OA +ATOM 1465 CB MET B 112 38.435 -23.382 23.807 1.00 0.00 0.045 C +ATOM 1466 CG MET B 112 39.847 -23.070 23.243 1.00 0.00 0.076 C +ATOM 1467 SD MET B 112 40.508 -21.448 23.752 1.00 0.00 -0.173 SA +ATOM 1468 CE MET B 112 40.804 -21.788 25.496 1.00 0.00 0.089 C +ATOM 1469 N PRO B 113 37.155 -21.339 21.162 1.00 0.00 -0.337 N +ATOM 1470 CA PRO B 113 37.009 -21.369 19.715 1.00 0.00 0.179 C +ATOM 1471 C PRO B 113 38.218 -21.988 19.030 1.00 0.00 0.241 C +ATOM 1472 O PRO B 113 39.334 -21.943 19.569 1.00 0.00 -0.271 OA +ATOM 1473 CB PRO B 113 36.901 -19.885 19.335 1.00 0.00 0.037 C +ATOM 1474 CG PRO B 113 36.672 -19.142 20.626 1.00 0.00 0.022 C +ATOM 1475 CD PRO B 113 37.333 -19.970 21.675 1.00 0.00 0.127 C +ATOM 1476 N GLY B 114 37.986 -22.575 17.856 1.00 0.00 -0.351 N +ATOM 1477 HN GLY B 114 37.024 -22.795 17.597 1.00 0.00 0.163 HD +ATOM 1478 CA GLY B 114 39.064 -22.914 16.926 1.00 0.00 0.225 C +ATOM 1479 C GLY B 114 39.368 -21.703 16.063 1.00 0.00 0.236 C +ATOM 1480 O GLY B 114 39.004 -20.578 16.415 1.00 0.00 -0.272 OA +ATOM 1481 N THR B 115 40.033 -21.908 14.933 1.00 0.00 -0.344 N +ATOM 1482 HN THR B 115 40.347 -22.848 14.691 1.00 0.00 0.163 HD +ATOM 1483 CA THR B 115 40.316 -20.794 14.038 1.00 0.00 0.205 C +ATOM 1484 C THR B 115 39.952 -21.091 12.592 1.00 0.00 0.243 C +ATOM 1485 O THR B 115 40.132 -22.214 12.101 1.00 0.00 -0.271 OA +ATOM 1486 CB THR B 115 41.789 -20.334 14.104 1.00 0.00 0.146 C +ATOM 1487 CG2 THR B 115 42.089 -19.608 15.401 1.00 0.00 0.042 C +ATOM 1488 OG1 THR B 115 42.643 -21.473 14.005 1.00 0.00 -0.393 OA +ATOM 1489 HG1 THR B 115 43.549 -21.190 14.046 1.00 0.00 0.210 HD +ATOM 1490 N PHE B 116 39.415 -20.065 11.935 1.00 0.00 -0.346 N +ATOM 1491 HN PHE B 116 39.182 -19.223 12.462 1.00 0.00 0.163 HD +ATOM 1492 CA PHE B 116 39.143 -20.080 10.510 1.00 0.00 0.180 C +ATOM 1493 C PHE B 116 40.303 -19.347 9.855 1.00 0.00 0.241 C +ATOM 1494 O PHE B 116 40.616 -18.212 10.225 1.00 0.00 -0.271 OA +ATOM 1495 CB PHE B 116 37.845 -19.318 10.190 1.00 0.00 0.073 C +ATOM 1496 CG PHE B 116 36.566 -20.106 10.406 1.00 0.00 -0.056 A +ATOM 1497 CD1 PHE B 116 36.430 -21.408 9.940 1.00 0.00 0.007 A +ATOM 1498 CD2 PHE B 116 35.476 -19.509 11.021 1.00 0.00 0.007 A +ATOM 1499 CE1 PHE B 116 35.246 -22.113 10.119 1.00 0.00 0.001 A +ATOM 1500 CE2 PHE B 116 34.279 -20.205 11.198 1.00 0.00 0.001 A +ATOM 1501 CZ PHE B 116 34.164 -21.508 10.746 1.00 0.00 0.000 A +ATOM 1502 N GLN B 117 40.948 -20.000 8.898 1.00 0.00 -0.346 N +ATOM 1503 HN GLN B 117 40.658 -20.949 8.662 1.00 0.00 0.163 HD +ATOM 1504 CA GLN B 117 42.060 -19.399 8.174 1.00 0.00 0.177 C +ATOM 1505 C GLN B 117 41.551 -18.877 6.833 1.00 0.00 0.241 C +ATOM 1506 O GLN B 117 40.974 -19.628 6.040 1.00 0.00 -0.271 OA +ATOM 1507 CB GLN B 117 43.194 -20.414 7.954 1.00 0.00 0.044 C +ATOM 1508 CG GLN B 117 43.693 -21.131 9.225 1.00 0.00 0.105 C +ATOM 1509 CD GLN B 117 44.736 -22.221 8.935 1.00 0.00 0.215 C +ATOM 1510 NE2 GLN B 117 44.719 -23.292 9.737 1.00 0.00 -0.370 N +ATOM 1511 1HE2 GLN B 117 45.412 -24.016 9.544 1.00 0.00 0.159 HD +ATOM 1512 2HE2 GLN B 117 44.054 -23.393 10.504 1.00 0.00 0.159 HD +ATOM 1513 OE1 GLN B 117 45.545 -22.098 8.002 1.00 0.00 -0.274 OA +ATOM 1514 N THR B 118 41.746 -17.581 6.600 1.00 0.00 -0.344 N +ATOM 1515 HN THR B 118 42.103 -16.992 7.352 1.00 0.00 0.163 HD +ATOM 1516 CA THR B 118 41.463 -16.976 5.297 1.00 0.00 0.205 C +ATOM 1517 C THR B 118 42.775 -16.562 4.641 1.00 0.00 0.243 C +ATOM 1518 O THR B 118 43.857 -16.808 5.184 1.00 0.00 -0.271 OA +ATOM 1519 CB THR B 118 40.513 -15.743 5.396 1.00 0.00 0.146 C +ATOM 1520 CG2 THR B 118 39.289 -16.044 6.263 1.00 0.00 0.042 C +ATOM 1521 OG1 THR B 118 41.212 -14.628 5.958 1.00 0.00 -0.393 OA +ATOM 1522 HG1 THR B 118 40.633 -13.877 6.018 1.00 0.00 0.210 HD +ATOM 1523 N THR B 119 42.671 -15.953 3.462 1.00 0.00 -0.344 N +ATOM 1524 HN THR B 119 41.764 -15.936 2.997 1.00 0.00 0.163 HD +ATOM 1525 CA THR B 119 43.809 -15.307 2.809 1.00 0.00 0.205 C +ATOM 1526 C THR B 119 44.194 -14.041 3.587 1.00 0.00 0.243 C +ATOM 1527 O THR B 119 45.377 -13.767 3.781 1.00 0.00 -0.271 OA +ATOM 1528 CB THR B 119 43.499 -14.973 1.333 1.00 0.00 0.146 C +ATOM 1529 CG2 THR B 119 43.491 -16.257 0.487 1.00 0.00 0.042 C +ATOM 1530 OG1 THR B 119 42.214 -14.339 1.240 1.00 0.00 -0.393 OA +ATOM 1531 HG1 THR B 119 42.219 -13.546 1.763 1.00 0.00 0.210 HD +ATOM 1532 N THR B 120 43.180 -13.296 4.040 1.00 0.00 -0.344 N +ATOM 1533 HN THR B 120 42.234 -13.544 3.749 1.00 0.00 0.163 HD +ATOM 1534 CA THR B 120 43.349 -12.139 4.934 1.00 0.00 0.205 C +ATOM 1535 C THR B 120 44.091 -12.528 6.225 1.00 0.00 0.243 C +ATOM 1536 O THR B 120 45.273 -12.234 6.372 1.00 0.00 -0.271 OA +ATOM 1537 CB THR B 120 41.974 -11.501 5.321 1.00 0.00 0.146 C +ATOM 1538 CG2 THR B 120 42.162 -10.114 5.943 1.00 0.00 0.042 C +ATOM 1539 OG1 THR B 120 41.126 -11.407 4.169 1.00 0.00 -0.393 OA +ATOM 1540 HG1 THR B 120 40.291 -11.020 4.404 1.00 0.00 0.210 HD +ATOM 1541 N GLY B 121 43.393 -13.185 7.152 1.00 0.00 -0.350 N +ATOM 1542 HN GLY B 121 42.442 -13.481 6.931 1.00 0.00 0.163 HD +ATOM 1543 CA GLY B 121 43.941 -13.499 8.480 1.00 0.00 0.225 C +ATOM 1544 C GLY B 121 43.142 -14.571 9.201 1.00 0.00 0.236 C +ATOM 1545 O GLY B 121 42.702 -15.548 8.589 1.00 0.00 -0.272 OA +ATOM 1546 N GLU B 122 42.945 -14.398 10.503 1.00 0.00 -0.346 N +ATOM 1547 HN GLU B 122 43.270 -13.544 10.957 1.00 0.00 0.163 HD +ATOM 1548 CA GLU B 122 42.264 -15.427 11.290 1.00 0.00 0.177 C +ATOM 1549 C GLU B 122 41.011 -14.921 11.989 1.00 0.00 0.241 C +ATOM 1550 O GLU B 122 40.993 -13.817 12.519 1.00 0.00 -0.271 OA +ATOM 1551 CB GLU B 122 43.218 -16.088 12.294 1.00 0.00 0.045 C +ATOM 1552 CG GLU B 122 44.535 -16.548 11.678 1.00 0.00 0.116 C +ATOM 1553 CD GLU B 122 44.941 -17.951 12.097 1.00 0.00 0.172 C +ATOM 1554 OE1 GLU B 122 45.130 -18.193 13.314 1.00 0.00 -0.648 OA +ATOM 1555 OE2 GLU B 122 45.089 -18.812 11.192 1.00 0.00 -0.648 OA +ATOM 1556 N ILE B 123 39.970 -15.749 11.966 1.00 0.00 -0.346 N +ATOM 1557 HN ILE B 123 40.072 -16.628 11.458 1.00 0.00 0.163 HD +ATOM 1558 CA ILE B 123 38.692 -15.484 12.619 1.00 0.00 0.180 C +ATOM 1559 C ILE B 123 38.423 -16.671 13.559 1.00 0.00 0.241 C +ATOM 1560 O ILE B 123 38.618 -17.822 13.162 1.00 0.00 -0.271 OA +ATOM 1561 CB ILE B 123 37.536 -15.387 11.564 1.00 0.00 0.013 C +ATOM 1562 CG1 ILE B 123 37.778 -14.236 10.574 1.00 0.00 0.002 C +ATOM 1563 CG2 ILE B 123 36.190 -15.237 12.219 1.00 0.00 0.012 C +ATOM 1564 CD1 ILE B 123 36.775 -14.170 9.415 1.00 0.00 0.005 C +ATOM 1565 N GLY B 124 37.984 -16.402 14.790 1.00 0.00 -0.351 N +ATOM 1566 HN GLY B 124 37.924 -15.431 15.097 1.00 0.00 0.163 HD +ATOM 1567 CA GLY B 124 37.588 -17.466 15.707 1.00 0.00 0.225 C +ATOM 1568 C GLY B 124 36.451 -18.309 15.141 1.00 0.00 0.236 C +ATOM 1569 O GLY B 124 35.630 -17.811 14.370 1.00 0.00 -0.272 OA +ATOM 1570 N ALA B 125 36.413 -19.591 15.505 1.00 0.00 -0.347 N +ATOM 1571 HN ALA B 125 37.135 -19.953 16.128 1.00 0.00 0.163 HD +ATOM 1572 CA ALA B 125 35.363 -20.491 15.033 1.00 0.00 0.172 C +ATOM 1573 C ALA B 125 34.661 -21.140 16.219 1.00 0.00 0.240 C +ATOM 1574 O ALA B 125 35.294 -21.787 17.033 1.00 0.00 -0.271 OA +ATOM 1575 CB ALA B 125 35.942 -21.541 14.106 1.00 0.00 0.042 C +ATOM 1576 N ILE B 126 33.351 -20.949 16.311 1.00 0.00 -0.346 N +ATOM 1577 HN ILE B 126 32.874 -20.446 15.562 1.00 0.00 0.163 HD +ATOM 1578 CA ILE B 126 32.571 -21.429 17.438 1.00 0.00 0.180 C +ATOM 1579 C ILE B 126 31.667 -22.564 16.996 1.00 0.00 0.241 C +ATOM 1580 O ILE B 126 30.704 -22.359 16.239 1.00 0.00 -0.271 OA +ATOM 1581 CB ILE B 126 31.734 -20.289 18.069 1.00 0.00 0.013 C +ATOM 1582 CG1 ILE B 126 32.644 -19.326 18.831 1.00 0.00 0.002 C +ATOM 1583 CG2 ILE B 126 30.688 -20.846 19.021 1.00 0.00 0.012 C +ATOM 1584 CD1 ILE B 126 31.906 -18.251 19.566 1.00 0.00 0.005 C +ATOM 1585 N ALA B 127 31.978 -23.762 17.489 1.00 0.00 -0.346 N +ATOM 1586 HN ALA B 127 32.736 -23.835 18.167 1.00 0.00 0.163 HD +ATOM 1587 CA ALA B 127 31.273 -24.965 17.092 1.00 0.00 0.172 C +ATOM 1588 C ALA B 127 30.119 -25.235 18.040 1.00 0.00 0.240 C +ATOM 1589 O ALA B 127 30.127 -26.220 18.771 1.00 0.00 -0.271 OA +ATOM 1590 CB ALA B 127 32.227 -26.137 17.047 1.00 0.00 0.042 C +ATOM 1591 N LEU B 128 29.142 -24.332 18.029 1.00 0.00 -0.346 N +ATOM 1592 HN LEU B 128 29.252 -23.514 17.430 1.00 0.00 0.163 HD +ATOM 1593 CA LEU B 128 27.927 -24.442 18.820 1.00 0.00 0.177 C +ATOM 1594 C LEU B 128 26.773 -24.184 17.896 1.00 0.00 0.241 C +ATOM 1595 O LEU B 128 26.855 -23.322 17.020 1.00 0.00 -0.271 OA +ATOM 1596 CB LEU B 128 27.889 -23.396 19.933 1.00 0.00 0.038 C +ATOM 1597 CG LEU B 128 28.971 -23.388 21.024 1.00 0.00 -0.020 C +ATOM 1598 CD1 LEU B 128 28.710 -22.276 22.049 1.00 0.00 0.009 C +ATOM 1599 CD2 LEU B 128 29.017 -24.712 21.700 1.00 0.00 0.009 C +ATOM 1600 N ASP B 129 25.680 -24.902 18.126 1.00 0.00 -0.346 N +ATOM 1601 HN ASP B 129 25.623 -25.450 18.985 1.00 0.00 0.163 HD +ATOM 1602 CA ASP B 129 24.575 -24.935 17.208 1.00 0.00 0.186 C +ATOM 1603 C ASP B 129 23.258 -24.533 17.891 1.00 0.00 0.241 C +ATOM 1604 O ASP B 129 22.579 -25.357 18.503 1.00 0.00 -0.271 OA +ATOM 1605 CB ASP B 129 24.488 -26.350 16.604 1.00 0.00 0.147 C +ATOM 1606 CG ASP B 129 23.390 -26.494 15.558 1.00 0.00 0.175 C +ATOM 1607 OD1 ASP B 129 22.705 -25.513 15.223 1.00 0.00 -0.648 OA +ATOM 1608 OD2 ASP B 129 23.211 -27.605 15.049 1.00 0.00 -0.648 OA +ATOM 1609 N PHE B 130 22.887 -23.265 17.754 1.00 0.00 -0.346 N +ATOM 1610 HN PHE B 130 23.473 -22.628 17.215 1.00 0.00 0.163 HD +ATOM 1611 CA PHE B 130 21.661 -22.767 18.358 1.00 0.00 0.180 C +ATOM 1612 C PHE B 130 20.545 -22.691 17.325 1.00 0.00 0.241 C +ATOM 1613 O PHE B 130 20.827 -22.742 16.135 1.00 0.00 -0.271 OA +ATOM 1614 CB PHE B 130 21.925 -21.432 19.051 1.00 0.00 0.073 C +ATOM 1615 CG PHE B 130 22.949 -21.527 20.137 1.00 0.00 -0.056 A +ATOM 1616 CD1 PHE B 130 22.701 -22.292 21.281 1.00 0.00 0.007 A +ATOM 1617 CD2 PHE B 130 24.172 -20.882 20.017 1.00 0.00 0.007 A +ATOM 1618 CE1 PHE B 130 23.662 -22.399 22.300 1.00 0.00 0.001 A +ATOM 1619 CE2 PHE B 130 25.147 -20.986 21.026 1.00 0.00 0.001 A +ATOM 1620 CZ PHE B 130 24.894 -21.746 22.168 1.00 0.00 0.000 A +ATOM 1621 N LYS B 131 19.292 -22.605 17.774 1.00 0.00 -0.346 N +ATOM 1622 HN LYS B 131 19.130 -22.498 18.775 1.00 0.00 0.163 HD +ATOM 1623 CA LYS B 131 18.140 -22.660 16.867 1.00 0.00 0.176 C +ATOM 1624 C LYS B 131 18.097 -21.442 15.927 1.00 0.00 0.243 C +ATOM 1625 O LYS B 131 18.692 -20.407 16.215 1.00 0.00 -0.271 OA +ATOM 1626 CB LYS B 131 16.832 -22.707 17.663 1.00 0.00 0.035 C +ATOM 1627 CG LYS B 131 16.556 -24.002 18.442 1.00 0.00 0.004 C +ATOM 1628 CD LYS B 131 16.239 -25.190 17.531 1.00 0.00 0.027 C +ATOM 1629 CE LYS B 131 15.903 -26.438 18.351 1.00 0.00 0.229 C +ATOM 1630 NZ LYS B 131 14.473 -26.463 18.861 1.00 0.00 -0.079 N +ATOM 1631 HZ1 LYS B 131 14.249 -27.295 19.407 1.00 0.00 0.274 HD +ATOM 1632 HZ2 LYS B 131 13.814 -26.349 18.091 1.00 0.00 0.274 HD +ATOM 1633 HZ3 LYS B 131 14.264 -25.617 19.391 1.00 0.00 0.274 HD +ATOM 1634 N PRO B 132 17.383 -21.557 14.788 1.00 0.00 -0.337 N +ATOM 1635 CA PRO B 132 17.139 -20.318 14.067 1.00 0.00 0.179 C +ATOM 1636 C PRO B 132 16.529 -19.259 14.989 1.00 0.00 0.241 C +ATOM 1637 O PRO B 132 15.771 -19.585 15.917 1.00 0.00 -0.271 OA +ATOM 1638 CB PRO B 132 16.146 -20.738 13.006 1.00 0.00 0.037 C +ATOM 1639 CG PRO B 132 16.493 -22.190 12.740 1.00 0.00 0.022 C +ATOM 1640 CD PRO B 132 16.923 -22.747 14.045 1.00 0.00 0.127 C +ATOM 1641 N GLY B 133 16.870 -17.999 14.746 1.00 0.00 -0.351 N +ATOM 1642 HN GLY B 133 17.506 -17.797 13.974 1.00 0.00 0.163 HD +ATOM 1643 CA GLY B 133 16.361 -16.896 15.551 1.00 0.00 0.225 C +ATOM 1644 C GLY B 133 17.384 -16.377 16.544 1.00 0.00 0.236 C +ATOM 1645 O GLY B 133 17.177 -15.343 17.203 1.00 0.00 -0.272 OA +ATOM 1646 N THR B 134 18.507 -17.069 16.655 1.00 0.00 -0.344 N +ATOM 1647 HN THR B 134 18.701 -17.851 16.029 1.00 0.00 0.163 HD +ATOM 1648 CA THR B 134 19.460 -16.690 17.691 1.00 0.00 0.205 C +ATOM 1649 C THR B 134 20.718 -16.049 17.130 1.00 0.00 0.243 C +ATOM 1650 O THR B 134 21.658 -15.745 17.874 1.00 0.00 -0.271 OA +ATOM 1651 CB THR B 134 19.628 -17.821 18.822 1.00 0.00 0.146 C +ATOM 1652 CG2 THR B 134 19.035 -19.105 18.412 1.00 0.00 0.042 C +ATOM 1653 OG1 THR B 134 20.999 -18.053 19.152 1.00 0.00 -0.393 OA +ATOM 1654 HG1 THR B 134 21.098 -18.721 19.820 1.00 0.00 0.210 HD +ATOM 1655 N SER B 135 20.701 -15.762 15.823 1.00 0.00 -0.344 N +ATOM 1656 HN SER B 135 19.921 -16.089 15.252 1.00 0.00 0.163 HD +ATOM 1657 CA SER B 135 21.780 -14.985 15.187 1.00 0.00 0.200 C +ATOM 1658 C SER B 135 21.833 -13.550 15.750 1.00 0.00 0.242 C +ATOM 1659 O SER B 135 20.805 -12.911 15.996 1.00 0.00 -0.271 OA +ATOM 1660 CB SER B 135 21.633 -14.966 13.662 1.00 0.00 0.199 C +ATOM 1661 OG SER B 135 21.850 -16.260 13.098 1.00 0.00 -0.398 OA +ATOM 1662 HG SER B 135 21.759 -16.248 12.152 1.00 0.00 0.209 HD +ATOM 1663 N GLY B 136 23.043 -13.059 15.976 1.00 0.00 -0.350 N +ATOM 1664 HN GLY B 136 23.868 -13.590 15.697 1.00 0.00 0.163 HD +ATOM 1665 CA GLY B 136 23.194 -11.786 16.610 1.00 0.00 0.225 C +ATOM 1666 C GLY B 136 23.532 -11.916 18.083 1.00 0.00 0.236 C +ATOM 1667 O GLY B 136 23.908 -10.925 18.708 1.00 0.00 -0.272 OA +ATOM 1668 N SER B 137 23.387 -13.105 18.660 1.00 0.00 -0.344 N +ATOM 1669 HN SER B 137 22.983 -13.882 18.137 1.00 0.00 0.163 HD +ATOM 1670 CA SER B 137 23.808 -13.295 20.046 1.00 0.00 0.200 C +ATOM 1671 C SER B 137 25.277 -12.920 20.149 1.00 0.00 0.245 C +ATOM 1672 O SER B 137 26.051 -13.270 19.266 1.00 0.00 -0.271 OA +ATOM 1673 CB SER B 137 23.619 -14.744 20.501 1.00 0.00 0.199 C +ATOM 1674 OG SER B 137 22.238 -15.068 20.601 1.00 0.00 -0.398 OA +ATOM 1675 HG SER B 137 22.121 -15.967 20.883 1.00 0.00 0.209 HD +ATOM 1676 N PRO B 138 25.657 -12.194 21.213 1.00 0.00 -0.337 N +ATOM 1677 CA PRO B 138 27.015 -11.710 21.352 1.00 0.00 0.179 C +ATOM 1678 C PRO B 138 27.961 -12.756 21.898 1.00 0.00 0.241 C +ATOM 1679 O PRO B 138 27.562 -13.668 22.655 1.00 0.00 -0.271 OA +ATOM 1680 CB PRO B 138 26.868 -10.596 22.386 1.00 0.00 0.037 C +ATOM 1681 CG PRO B 138 25.794 -11.074 23.254 1.00 0.00 0.022 C +ATOM 1682 CD PRO B 138 24.804 -11.706 22.310 1.00 0.00 0.127 C +ATOM 1683 N ILE B 139 29.223 -12.591 21.530 1.00 0.00 -0.346 N +ATOM 1684 HN ILE B 139 29.452 -11.822 20.900 1.00 0.00 0.163 HD +ATOM 1685 CA ILE B 139 30.284 -13.451 21.981 1.00 0.00 0.180 C +ATOM 1686 C ILE B 139 31.157 -12.529 22.807 1.00 0.00 0.241 C +ATOM 1687 O ILE B 139 31.603 -11.487 22.305 1.00 0.00 -0.271 OA +ATOM 1688 CB ILE B 139 31.050 -14.022 20.765 1.00 0.00 0.013 C +ATOM 1689 CG1 ILE B 139 30.105 -14.871 19.905 1.00 0.00 0.002 C +ATOM 1690 CG2 ILE B 139 32.284 -14.815 21.216 1.00 0.00 0.012 C +ATOM 1691 CD1 ILE B 139 30.586 -15.112 18.487 1.00 0.00 0.005 C +ATOM 1692 N ILE B 140 31.368 -12.866 24.078 1.00 0.00 -0.346 N +ATOM 1693 HN ILE B 140 31.027 -13.760 24.431 1.00 0.00 0.163 HD +ATOM 1694 CA ILE B 140 32.091 -11.953 24.973 1.00 0.00 0.180 C +ATOM 1695 C ILE B 140 33.389 -12.528 25.502 1.00 0.00 0.241 C +ATOM 1696 O ILE B 140 33.565 -13.736 25.531 1.00 0.00 -0.271 OA +ATOM 1697 CB ILE B 140 31.232 -11.490 26.164 1.00 0.00 0.013 C +ATOM 1698 CG1 ILE B 140 30.944 -12.662 27.097 1.00 0.00 0.002 C +ATOM 1699 CG2 ILE B 140 29.924 -10.837 25.681 1.00 0.00 0.012 C +ATOM 1700 CD1 ILE B 140 30.634 -12.224 28.501 1.00 0.00 0.005 C +ATOM 1701 N ASN B 141 34.298 -11.648 25.912 1.00 0.00 -0.346 N +ATOM 1702 HN ASN B 141 34.123 -10.653 25.772 1.00 0.00 0.163 HD +ATOM 1703 CA ASN B 141 35.535 -12.064 26.555 1.00 0.00 0.185 C +ATOM 1704 C ASN B 141 35.418 -11.961 28.072 1.00 0.00 0.241 C +ATOM 1705 O ASN B 141 34.361 -11.570 28.596 1.00 0.00 -0.271 OA +ATOM 1706 CB ASN B 141 36.743 -11.273 26.038 1.00 0.00 0.137 C +ATOM 1707 CG ASN B 141 36.676 -9.780 26.361 1.00 0.00 0.217 C +ATOM 1708 ND2 ASN B 141 37.499 -9.005 25.669 1.00 0.00 -0.370 N +ATOM 1709 1HD2 ASN B 141 37.454 -8.009 25.884 1.00 0.00 0.159 HD +ATOM 1710 2HD2 ASN B 141 38.134 -9.377 24.962 1.00 0.00 0.159 HD +ATOM 1711 OD1 ASN B 141 35.911 -9.332 27.213 1.00 0.00 -0.274 OA +ATOM 1712 N ARG B 142 36.509 -12.308 28.755 1.00 0.00 -0.346 N +ATOM 1713 HN ARG B 142 37.346 -12.564 28.230 1.00 0.00 0.163 HD +ATOM 1714 CA ARG B 142 36.571 -12.342 30.212 1.00 0.00 0.176 C +ATOM 1715 C ARG B 142 36.207 -10.986 30.837 1.00 0.00 0.241 C +ATOM 1716 O ARG B 142 35.651 -10.937 31.941 1.00 0.00 -0.271 OA +ATOM 1717 CB ARG B 142 37.978 -12.764 30.647 1.00 0.00 0.036 C +ATOM 1718 CG ARG B 142 38.026 -13.673 31.838 1.00 0.00 0.023 C +ATOM 1719 CD ARG B 142 38.269 -15.137 31.474 1.00 0.00 0.138 C +ATOM 1720 NE ARG B 142 37.875 -15.970 32.612 1.00 0.00 -0.227 N +ATOM 1721 HE ARG B 142 37.609 -15.488 33.471 1.00 0.00 0.177 HD +ATOM 1722 CZ ARG B 142 37.833 -17.297 32.626 1.00 0.00 0.665 C +ATOM 1723 NH1 ARG B 142 38.188 -18.001 31.565 1.00 0.00 -0.235 N +ATOM 1724 1HH1 ARG B 142 38.501 -17.519 30.722 1.00 0.00 0.174 HD +ATOM 1725 2HH1 ARG B 142 38.156 -19.020 31.576 1.00 0.00 0.174 HD +ATOM 1726 NH2 ARG B 142 37.428 -17.921 33.717 1.00 0.00 -0.235 N +ATOM 1727 1HH2 ARG B 142 37.154 -17.378 34.536 1.00 0.00 0.174 HD +ATOM 1728 2HH2 ARG B 142 37.396 -18.940 33.728 1.00 0.00 0.174 HD +ATOM 1729 N GLU B 143 36.518 -9.892 30.135 1.00 0.00 -0.346 N +ATOM 1730 HN GLU B 143 36.974 -9.996 29.229 1.00 0.00 0.163 HD +ATOM 1731 CA GLU B 143 36.220 -8.547 30.634 1.00 0.00 0.177 C +ATOM 1732 C GLU B 143 34.762 -8.152 30.431 1.00 0.00 0.240 C +ATOM 1733 O GLU B 143 34.375 -7.047 30.782 1.00 0.00 -0.271 OA +ATOM 1734 CB GLU B 143 37.126 -7.495 29.990 1.00 0.00 0.045 C +ATOM 1735 CG GLU B 143 38.591 -7.562 30.417 1.00 0.00 0.116 C +ATOM 1736 CD GLU B 143 39.406 -8.541 29.570 1.00 0.00 0.172 C +ATOM 1737 OE1 GLU B 143 39.312 -9.770 29.810 1.00 0.00 -0.648 OA +ATOM 1738 OE2 GLU B 143 40.130 -8.075 28.655 1.00 0.00 -0.648 OA +ATOM 1739 N GLY B 144 33.957 -9.045 29.861 1.00 0.00 -0.351 N +ATOM 1740 HN GLY B 144 34.339 -9.948 29.579 1.00 0.00 0.163 HD +ATOM 1741 CA GLY B 144 32.546 -8.769 29.628 1.00 0.00 0.225 C +ATOM 1742 C GLY B 144 32.329 -7.902 28.401 1.00 0.00 0.236 C +ATOM 1743 O GLY B 144 31.281 -7.263 28.258 1.00 0.00 -0.272 OA +ATOM 1744 N LYS B 145 33.322 -7.887 27.514 1.00 0.00 -0.346 N +ATOM 1745 HN LYS B 145 34.140 -8.473 27.681 1.00 0.00 0.163 HD +ATOM 1746 CA LYS B 145 33.281 -7.063 26.312 1.00 0.00 0.176 C +ATOM 1747 C LYS B 145 32.981 -7.969 25.134 1.00 0.00 0.241 C +ATOM 1748 O LYS B 145 33.491 -9.102 25.069 1.00 0.00 -0.271 OA +ATOM 1749 CB LYS B 145 34.629 -6.367 26.089 1.00 0.00 0.035 C +ATOM 1750 CG LYS B 145 35.130 -5.494 27.242 1.00 0.00 0.004 C +ATOM 1751 CD LYS B 145 34.917 -4.013 26.963 1.00 0.00 0.027 C +ATOM 1752 CE LYS B 145 35.891 -3.481 25.878 1.00 0.00 0.229 C +ATOM 1753 NZ LYS B 145 35.262 -2.464 24.964 1.00 0.00 -0.079 N +ATOM 1754 HZ1 LYS B 145 35.902 -2.114 24.251 1.00 0.00 0.274 HD +ATOM 1755 HZ2 LYS B 145 34.860 -1.695 25.499 1.00 0.00 0.274 HD +ATOM 1756 HZ3 LYS B 145 34.412 -2.835 24.539 1.00 0.00 0.274 HD +ATOM 1757 N VAL B 146 32.161 -7.469 24.209 1.00 0.00 -0.346 N +ATOM 1758 HN VAL B 146 31.805 -6.521 24.333 1.00 0.00 0.163 HD +ATOM 1759 CA VAL B 146 31.750 -8.223 23.023 1.00 0.00 0.180 C +ATOM 1760 C VAL B 146 32.877 -8.250 21.979 1.00 0.00 0.241 C +ATOM 1761 O VAL B 146 33.315 -7.211 21.500 1.00 0.00 -0.271 OA +ATOM 1762 CB VAL B 146 30.451 -7.626 22.402 1.00 0.00 0.009 C +ATOM 1763 CG1 VAL B 146 30.003 -8.413 21.170 1.00 0.00 0.012 C +ATOM 1764 CG2 VAL B 146 29.328 -7.583 23.440 1.00 0.00 0.012 C +ATOM 1765 N VAL B 147 33.341 -9.448 21.626 1.00 0.00 -0.346 N +ATOM 1766 HN VAL B 147 32.962 -10.282 22.075 1.00 0.00 0.163 HD +ATOM 1767 CA VAL B 147 34.382 -9.595 20.609 1.00 0.00 0.180 C +ATOM 1768 C VAL B 147 33.804 -9.912 19.223 1.00 0.00 0.241 C +ATOM 1769 O VAL B 147 34.539 -9.953 18.236 1.00 0.00 -0.271 OA +ATOM 1770 CB VAL B 147 35.389 -10.694 20.994 1.00 0.00 0.009 C +ATOM 1771 CG1 VAL B 147 36.256 -10.251 22.178 1.00 0.00 0.012 C +ATOM 1772 CG2 VAL B 147 34.663 -11.994 21.306 1.00 0.00 0.012 C +ATOM 1773 N GLY B 148 32.493 -10.154 19.159 1.00 0.00 -0.351 N +ATOM 1774 HN GLY B 148 31.939 -10.113 20.014 1.00 0.00 0.163 HD +ATOM 1775 CA GLY B 148 31.832 -10.475 17.901 1.00 0.00 0.225 C +ATOM 1776 C GLY B 148 30.427 -11.027 18.091 1.00 0.00 0.236 C +ATOM 1777 O GLY B 148 29.967 -11.193 19.205 1.00 0.00 -0.272 OA +ATOM 1778 N LEU B 149 29.733 -11.289 16.994 1.00 0.00 -0.346 N +ATOM 1779 HN LEU B 149 30.167 -11.139 16.083 1.00 0.00 0.163 HD +ATOM 1780 CA LEU B 149 28.368 -11.785 17.055 1.00 0.00 0.177 C +ATOM 1781 C LEU B 149 28.330 -13.162 16.408 1.00 0.00 0.241 C +ATOM 1782 O LEU B 149 29.172 -13.467 15.545 1.00 0.00 -0.271 OA +ATOM 1783 CB LEU B 149 27.386 -10.831 16.351 1.00 0.00 0.038 C +ATOM 1784 CG LEU B 149 27.281 -9.364 16.804 1.00 0.00 -0.020 C +ATOM 1785 CD1 LEU B 149 26.240 -8.578 15.983 1.00 0.00 0.009 C +ATOM 1786 CD2 LEU B 149 26.953 -9.254 18.297 1.00 0.00 0.009 C +ATOM 1787 N TYR B 150 27.345 -13.969 16.822 1.00 0.00 -0.346 N +ATOM 1788 HN TYR B 150 26.647 -13.588 17.461 1.00 0.00 0.163 HD +ATOM 1789 CA TYR B 150 27.214 -15.361 16.410 1.00 0.00 0.180 C +ATOM 1790 C TYR B 150 26.139 -15.516 15.343 1.00 0.00 0.241 C +ATOM 1791 O TYR B 150 25.080 -14.895 15.434 1.00 0.00 -0.271 OA +ATOM 1792 CB TYR B 150 26.882 -16.219 17.642 1.00 0.00 0.073 C +ATOM 1793 CG TYR B 150 26.344 -17.589 17.340 1.00 0.00 -0.056 A +ATOM 1794 CD1 TYR B 150 24.991 -17.776 16.991 1.00 0.00 0.010 A +ATOM 1795 CD2 TYR B 150 27.167 -18.695 17.392 1.00 0.00 0.010 A +ATOM 1796 CE1 TYR B 150 24.496 -19.033 16.701 1.00 0.00 0.037 A +ATOM 1797 CE2 TYR B 150 26.693 -19.971 17.096 1.00 0.00 0.037 A +ATOM 1798 CZ TYR B 150 25.353 -20.134 16.771 1.00 0.00 0.065 A +ATOM 1799 OH TYR B 150 24.875 -21.395 16.485 1.00 0.00 -0.361 OA +ATOM 1800 HH TYR B 150 23.958 -21.507 16.263 1.00 0.00 0.217 HD +ATOM 1801 N GLY B 151 26.388 -16.352 14.337 1.00 0.00 -0.351 N +ATOM 1802 HN GLY B 151 27.322 -16.744 14.213 1.00 0.00 0.163 HD +ATOM 1803 CA GLY B 151 25.321 -16.701 13.419 1.00 0.00 0.225 C +ATOM 1804 C GLY B 151 25.642 -16.719 11.939 1.00 0.00 0.236 C +ATOM 1805 O GLY B 151 24.745 -16.956 11.125 1.00 0.00 -0.272 OA +ATOM 1806 N ASN B 152 26.891 -16.444 11.579 1.00 0.00 -0.346 N +ATOM 1807 HN ASN B 152 27.562 -16.132 12.281 1.00 0.00 0.163 HD +ATOM 1808 CA ASN B 152 27.312 -16.584 10.193 1.00 0.00 0.185 C +ATOM 1809 C ASN B 152 28.469 -17.559 10.145 1.00 0.00 0.241 C +ATOM 1810 O ASN B 152 29.526 -17.304 10.746 1.00 0.00 -0.271 OA +ATOM 1811 CB ASN B 152 27.677 -15.221 9.567 1.00 0.00 0.137 C +ATOM 1812 CG ASN B 152 28.039 -15.323 8.083 1.00 0.00 0.217 C +ATOM 1813 ND2 ASN B 152 28.837 -14.391 7.612 1.00 0.00 -0.370 N +ATOM 1814 1HD2 ASN B 152 29.201 -13.640 8.198 1.00 0.00 0.159 HD +ATOM 1815 2HD2 ASN B 152 29.078 -14.459 6.623 1.00 0.00 0.159 HD +ATOM 1816 OD1 ASN B 152 27.602 -16.226 7.378 1.00 0.00 -0.274 OA +ATOM 1817 N GLY B 153 28.271 -18.683 9.462 1.00 0.00 -0.351 N +ATOM 1818 HN GLY B 153 27.409 -18.814 8.933 1.00 0.00 0.163 HD +ATOM 1819 CA GLY B 153 29.289 -19.729 9.470 1.00 0.00 0.225 C +ATOM 1820 C GLY B 153 29.237 -20.787 8.388 1.00 0.00 0.236 C +ATOM 1821 O GLY B 153 28.806 -20.517 7.260 1.00 0.00 -0.272 OA +ATOM 1822 N VAL B 154 29.720 -21.985 8.719 1.00 0.00 -0.346 N +ATOM 1823 HN VAL B 154 30.043 -22.139 9.674 1.00 0.00 0.163 HD +ATOM 1824 CA VAL B 154 29.803 -23.091 7.754 1.00 0.00 0.180 C +ATOM 1825 C VAL B 154 29.335 -24.387 8.374 1.00 0.00 0.241 C +ATOM 1826 O VAL B 154 29.219 -24.489 9.585 1.00 0.00 -0.271 OA +ATOM 1827 CB VAL B 154 31.256 -23.324 7.248 1.00 0.00 0.009 C +ATOM 1828 CG1 VAL B 154 31.782 -22.101 6.528 1.00 0.00 0.012 C +ATOM 1829 CG2 VAL B 154 32.191 -23.725 8.408 1.00 0.00 0.012 C +ATOM 1830 N VAL B 155 29.083 -25.382 7.537 1.00 0.00 -0.346 N +ATOM 1831 HN VAL B 155 29.091 -25.199 6.534 1.00 0.00 0.163 HD +ATOM 1832 CA VAL B 155 28.795 -26.727 8.005 1.00 0.00 0.180 C +ATOM 1833 C VAL B 155 30.005 -27.595 7.689 1.00 0.00 0.241 C +ATOM 1834 O VAL B 155 30.549 -27.506 6.584 1.00 0.00 -0.271 OA +ATOM 1835 CB VAL B 155 27.511 -27.275 7.352 1.00 0.00 0.009 C +ATOM 1836 CG1 VAL B 155 27.251 -28.732 7.765 1.00 0.00 0.012 C +ATOM 1837 CG2 VAL B 155 26.308 -26.380 7.720 1.00 0.00 0.012 C +ATOM 1838 N THR B 156 30.453 -28.406 8.654 1.00 0.00 -0.344 N +ATOM 1839 HN THR B 156 29.987 -28.415 9.561 1.00 0.00 0.163 HD +ATOM 1840 CA THR B 156 31.609 -29.285 8.423 1.00 0.00 0.205 C +ATOM 1841 C THR B 156 31.236 -30.505 7.611 1.00 0.00 0.243 C +ATOM 1842 O THR B 156 30.053 -30.758 7.357 1.00 0.00 -0.271 OA +ATOM 1843 CB THR B 156 32.265 -29.798 9.724 1.00 0.00 0.146 C +ATOM 1844 CG2 THR B 156 32.830 -28.642 10.526 1.00 0.00 0.042 C +ATOM 1845 OG1 THR B 156 31.302 -30.528 10.501 1.00 0.00 -0.393 OA +ATOM 1846 HG1 THR B 156 30.948 -31.252 9.998 1.00 0.00 0.210 HD +ATOM 1847 N LYS B 157 32.264 -31.263 7.223 1.00 0.00 -0.346 N +ATOM 1848 HN LYS B 157 33.212 -30.947 7.428 1.00 0.00 0.163 HD +ATOM 1849 CA LYS B 157 32.083 -32.529 6.516 1.00 0.00 0.176 C +ATOM 1850 C LYS B 157 31.419 -33.582 7.417 1.00 0.00 0.241 C +ATOM 1851 O LYS B 157 30.958 -34.613 6.939 1.00 0.00 -0.271 OA +ATOM 1852 CB LYS B 157 33.412 -33.030 5.930 1.00 0.00 0.035 C +ATOM 1853 CG LYS B 157 34.504 -33.338 6.970 1.00 0.00 0.004 C +ATOM 1854 CD LYS B 157 35.549 -34.307 6.417 1.00 0.00 0.027 C +ATOM 1855 CE LYS B 157 36.385 -34.899 7.545 1.00 0.00 0.229 C +ATOM 1856 NZ LYS B 157 36.882 -36.270 7.197 1.00 0.00 -0.079 N +ATOM 1857 HZ1 LYS B 157 37.442 -36.666 7.952 1.00 0.00 0.274 HD +ATOM 1858 HZ2 LYS B 157 37.393 -36.269 6.314 1.00 0.00 0.274 HD +ATOM 1859 HZ3 LYS B 157 36.116 -36.890 6.935 1.00 0.00 0.274 HD +ATOM 1860 N ASN B 158 31.349 -33.299 8.715 1.00 0.00 -0.346 N +ATOM 1861 HN ASN B 158 31.799 -32.452 9.063 1.00 0.00 0.163 HD +ATOM 1862 CA ASN B 158 30.645 -34.168 9.655 1.00 0.00 0.185 C +ATOM 1863 C ASN B 158 29.247 -33.679 10.021 1.00 0.00 0.241 C +ATOM 1864 O ASN B 158 28.598 -34.263 10.890 1.00 0.00 -0.271 OA +ATOM 1865 CB ASN B 158 31.464 -34.367 10.926 1.00 0.00 0.137 C +ATOM 1866 CG ASN B 158 32.774 -35.062 10.669 1.00 0.00 0.217 C +ATOM 1867 ND2 ASN B 158 32.809 -35.959 9.678 1.00 0.00 -0.370 N +ATOM 1868 1HD2 ASN B 158 31.993 -36.187 9.110 1.00 0.00 0.159 HD +ATOM 1869 2HD2 ASN B 158 33.697 -36.430 9.504 1.00 0.00 0.159 HD +ATOM 1870 OD1 ASN B 158 33.759 -34.787 11.354 1.00 0.00 -0.274 OA +ATOM 1871 N GLY B 159 28.795 -32.606 9.367 1.00 0.00 -0.351 N +ATOM 1872 HN GLY B 159 29.415 -32.134 8.709 1.00 0.00 0.163 HD +ATOM 1873 CA GLY B 159 27.437 -32.082 9.561 1.00 0.00 0.225 C +ATOM 1874 C GLY B 159 27.324 -31.082 10.689 1.00 0.00 0.235 C +ATOM 1875 O GLY B 159 26.222 -30.641 11.053 1.00 0.00 -0.272 OA +ATOM 1876 N GLY B 160 28.466 -30.710 11.244 1.00 0.00 -0.351 N +ATOM 1877 HN GLY B 160 29.347 -31.053 10.862 1.00 0.00 0.163 HD +ATOM 1878 CA GLY B 160 28.479 -29.819 12.390 1.00 0.00 0.225 C +ATOM 1879 C GLY B 160 28.415 -28.360 11.980 1.00 0.00 0.236 C +ATOM 1880 O GLY B 160 28.976 -27.961 10.955 1.00 0.00 -0.272 OA +ATOM 1881 N TYR B 161 27.725 -27.562 12.781 1.00 0.00 -0.346 N +ATOM 1882 HN TYR B 161 27.278 -27.944 13.614 1.00 0.00 0.163 HD +ATOM 1883 CA TYR B 161 27.603 -26.161 12.483 1.00 0.00 0.180 C +ATOM 1884 C TYR B 161 28.643 -25.373 13.254 1.00 0.00 0.241 C +ATOM 1885 O TYR B 161 28.805 -25.581 14.457 1.00 0.00 -0.271 OA +ATOM 1886 CB TYR B 161 26.223 -25.637 12.830 1.00 0.00 0.073 C +ATOM 1887 CG TYR B 161 26.132 -24.176 12.520 1.00 0.00 -0.056 A +ATOM 1888 CD1 TYR B 161 25.985 -23.743 11.223 1.00 0.00 0.010 A +ATOM 1889 CD2 TYR B 161 26.230 -23.228 13.519 1.00 0.00 0.010 A +ATOM 1890 CE1 TYR B 161 25.902 -22.390 10.913 1.00 0.00 0.037 A +ATOM 1891 CE2 TYR B 161 26.167 -21.881 13.233 1.00 0.00 0.037 A +ATOM 1892 CZ TYR B 161 25.997 -21.472 11.912 1.00 0.00 0.065 A +ATOM 1893 OH TYR B 161 25.933 -20.126 11.611 1.00 0.00 -0.361 OA +ATOM 1894 HH TYR B 161 25.999 -19.485 12.309 1.00 0.00 0.217 HD +ATOM 1895 N VAL B 162 29.293 -24.438 12.562 1.00 0.00 -0.346 N +ATOM 1896 HN VAL B 162 28.981 -24.227 11.614 1.00 0.00 0.163 HD +ATOM 1897 CA VAL B 162 30.437 -23.699 13.103 1.00 0.00 0.180 C +ATOM 1898 C VAL B 162 30.395 -22.225 12.652 1.00 0.00 0.241 C +ATOM 1899 O VAL B 162 30.623 -21.921 11.472 1.00 0.00 -0.271 OA +ATOM 1900 CB VAL B 162 31.759 -24.296 12.620 1.00 0.00 0.009 C +ATOM 1901 CG1 VAL B 162 32.954 -23.635 13.361 1.00 0.00 0.012 C +ATOM 1902 CG2 VAL B 162 31.767 -25.805 12.789 1.00 0.00 0.012 C +ATOM 1903 N SER B 163 30.114 -21.333 13.607 1.00 0.00 -0.344 N +ATOM 1904 HN SER B 163 29.988 -21.673 14.560 1.00 0.00 0.163 HD +ATOM 1905 CA SER B 163 29.978 -19.909 13.366 1.00 0.00 0.200 C +ATOM 1906 C SER B 163 31.298 -19.179 13.463 1.00 0.00 0.242 C +ATOM 1907 O SER B 163 32.145 -19.509 14.326 1.00 0.00 -0.271 OA +ATOM 1908 CB SER B 163 29.063 -19.309 14.414 1.00 0.00 0.199 C +ATOM 1909 OG SER B 163 29.009 -17.904 14.257 1.00 0.00 -0.398 OA +ATOM 1910 HG SER B 163 28.435 -17.528 14.914 1.00 0.00 0.209 HD +ATOM 1911 N GLY B 164 31.468 -18.164 12.613 1.00 0.00 -0.350 N +ATOM 1912 HN GLY B 164 30.792 -18.002 11.866 1.00 0.00 0.163 HD +ATOM 1913 CA GLY B 164 32.618 -17.292 12.756 1.00 0.00 0.225 C +ATOM 1914 C GLY B 164 32.296 -16.363 13.907 1.00 0.00 0.236 C +ATOM 1915 O GLY B 164 31.132 -16.267 14.334 1.00 0.00 -0.272 OA +ATOM 1916 N ILE B 165 33.323 -15.700 14.423 1.00 0.00 -0.346 N +ATOM 1917 HN ILE B 165 34.273 -15.976 14.177 1.00 0.00 0.163 HD +ATOM 1918 CA ILE B 165 33.115 -14.584 15.335 1.00 0.00 0.180 C +ATOM 1919 C ILE B 165 32.990 -13.346 14.425 1.00 0.00 0.241 C +ATOM 1920 O ILE B 165 33.997 -12.853 13.889 1.00 0.00 -0.271 OA +ATOM 1921 CB ILE B 165 34.283 -14.446 16.390 1.00 0.00 0.013 C +ATOM 1922 CG1 ILE B 165 34.492 -15.761 17.150 1.00 0.00 0.002 C +ATOM 1923 CG2 ILE B 165 34.027 -13.277 17.386 1.00 0.00 0.012 C +ATOM 1924 CD1 ILE B 165 35.563 -15.731 18.214 1.00 0.00 0.005 C +ATOM 1925 N ALA B 166 31.761 -12.886 14.194 1.00 0.00 -0.346 N +ATOM 1926 HN ALA B 166 30.957 -13.340 14.628 1.00 0.00 0.163 HD +ATOM 1927 CA ALA B 166 31.563 -11.731 13.318 1.00 0.00 0.172 C +ATOM 1928 C ALA B 166 31.911 -10.421 14.039 1.00 0.00 0.240 C +ATOM 1929 O ALA B 166 31.257 -10.037 15.004 1.00 0.00 -0.271 OA +ATOM 1930 CB ALA B 166 30.143 -11.702 12.741 1.00 0.00 0.042 C +ATOM 1931 N GLN B 167 32.973 -9.770 13.581 1.00 0.00 -0.346 N +ATOM 1932 HN GLN B 167 33.478 -10.153 12.782 1.00 0.00 0.163 HD +ATOM 1933 CA GLN B 167 33.446 -8.519 14.183 1.00 0.00 0.177 C +ATOM 1934 C GLN B 167 34.026 -7.589 13.104 1.00 0.00 0.241 C +ATOM 1935 O GLN B 167 34.456 -8.043 12.045 1.00 0.00 -0.271 OA +ATOM 1936 CB GLN B 167 34.484 -8.808 15.290 1.00 0.00 0.044 C +ATOM 1937 CG GLN B 167 35.004 -7.601 16.100 1.00 0.00 0.105 C +ATOM 1938 CD GLN B 167 33.909 -6.792 16.790 1.00 0.00 0.215 C +ATOM 1939 NE2 GLN B 167 33.973 -6.703 18.110 1.00 0.00 -0.370 N +ATOM 1940 1HE2 GLN B 167 33.241 -6.162 18.571 1.00 0.00 0.159 HD +ATOM 1941 2HE2 GLN B 167 34.695 -7.174 18.656 1.00 0.00 0.159 HD +ATOM 1942 OE1 GLN B 167 33.040 -6.225 16.133 1.00 0.00 -0.274 OA +ATOM 1943 N THR B 168 34.015 -6.290 13.364 1.00 0.00 -0.344 N +ATOM 1944 HN THR B 168 33.559 -5.942 14.208 1.00 0.00 0.163 HD +ATOM 1945 CA THR B 168 34.654 -5.359 12.444 1.00 0.00 0.205 C +ATOM 1946 C THR B 168 35.857 -4.704 13.134 1.00 0.00 0.243 C +ATOM 1947 O THR B 168 36.723 -5.414 13.684 1.00 0.00 -0.271 OA +ATOM 1948 CB THR B 168 33.629 -4.361 11.810 1.00 0.00 0.146 C +ATOM 1949 CG2 THR B 168 33.078 -3.401 12.818 1.00 0.00 0.042 C +ATOM 1950 OG1 THR B 168 34.256 -3.632 10.746 1.00 0.00 -0.393 OA +ATOM 1951 HG1 THR B 168 33.634 -3.026 10.361 1.00 0.00 0.210 HD +ATOM 1952 N ASN B 169 35.919 -3.372 13.074 1.00 0.00 -0.345 N +ATOM 1953 HN ASN B 169 35.276 -2.900 12.438 1.00 0.00 0.163 HD +ATOM 1954 CA ASN B 169 36.844 -2.529 13.854 1.00 0.00 0.185 C +ATOM 1955 C ASN B 169 36.139 -1.192 14.133 1.00 0.00 0.241 C +ATOM 1956 O ASN B 169 35.816 -0.463 13.194 1.00 0.00 -0.271 OA +ATOM 1957 CB ASN B 169 38.168 -2.317 13.105 1.00 0.00 0.137 C +ATOM 1958 CG ASN B 169 38.987 -3.594 13.003 1.00 0.00 0.217 C +ATOM 1959 ND2 ASN B 169 38.679 -4.424 12.011 1.00 0.00 -0.370 N +ATOM 1960 1HD2 ASN B 169 37.952 -4.217 11.327 1.00 0.00 0.159 HD +ATOM 1961 2HD2 ASN B 169 39.228 -5.281 11.943 1.00 0.00 0.159 HD +ATOM 1962 OD1 ASN B 169 39.864 -3.844 13.828 1.00 0.00 -0.274 OA +ATOM 1963 N ALA B 170 35.899 -0.889 15.413 1.00 0.00 -0.346 N +ATOM 1964 HN ALA B 170 36.421 -1.386 16.134 1.00 0.00 0.163 HD +ATOM 1965 CA ALA B 170 34.911 0.134 15.837 1.00 0.00 0.172 C +ATOM 1966 C ALA B 170 35.224 1.605 15.513 1.00 0.00 0.240 C +ATOM 1967 O ALA B 170 36.387 2.020 15.549 1.00 0.00 -0.271 OA +ATOM 1968 CB ALA B 170 34.616 -0.011 17.325 1.00 0.00 0.042 C +ATOM 1969 N GLU B 171 34.163 2.374 15.226 1.00 0.00 -0.346 N +ATOM 1970 HN GLU B 171 33.248 1.924 15.212 1.00 0.00 0.163 HD +ATOM 1971 CA GLU B 171 34.214 3.825 14.927 1.00 0.00 0.177 C +ATOM 1972 C GLU B 171 34.565 4.100 13.458 1.00 0.00 0.240 C +ATOM 1973 O GLU B 171 35.734 4.246 13.088 1.00 0.00 -0.271 OA +ATOM 1974 CB GLU B 171 35.138 4.591 15.908 1.00 0.00 0.045 C +ATOM 1975 CG GLU B 171 35.404 6.082 15.578 1.00 0.00 0.116 C +ATOM 1976 CD GLU B 171 34.361 7.046 16.155 1.00 0.00 0.172 C +ATOM 1977 OE1 GLU B 171 33.447 6.594 16.887 1.00 0.00 -0.648 OA +ATOM 1978 OE2 GLU B 171 34.463 8.263 15.878 1.00 0.00 -0.648 OA +ATOM 1979 N NME B 172 33.642 3.039 13.031 1.00 0.00 -0.364 N +ATOM 1980 CH3 NME B 172 33.700 2.990 11.580 1.00 0.00 0.149 C +ATOM 1981 H NME B 172 33.064 2.445 13.643 1.00 0.00 0.161 HD +TER 1982 NME B 172 diff -r d9ee79230d31 -r 18dec59e29ae test-data/NuBBE_1_obabel_3D.mol2 --- a/test-data/NuBBE_1_obabel_3D.mol2 Fri Jun 03 16:49:02 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,50 +0,0 @@ -@MOLECULE -NuBBE_1 - 21 21 0 0 0 -SMALL -GASTEIGER - -@ATOM - 1 O -0.9469 -0.4359 -3.2099 O.2 1 LIG1 -0.2449 - 2 C -1.2069 0.2449 -2.2351 C.2 1 LIG1 0.3396 - 3 O -1.9353 -0.1138 -1.1515 O.3 1 LIG1 -0.4570 - 4 C -2.3385 -1.4828 -1.0650 C.3 1 LIG1 0.1113 - 5 C -1.7447 -2.0319 0.2001 C.2 1 LIG1 -0.0480 - 6 C -0.5501 -2.6439 0.3381 C.2 1 LIG1 -0.0731 - 7 C 0.4046 -2.8855 -0.8015 C.3 1 LIG1 -0.0437 - 8 C -0.0862 -3.1529 1.6937 C.3 1 LIG1 -0.0285 - 9 C 0.7304 -2.1137 2.4728 C.3 1 LIG1 -0.0308 - 10 C 1.1870 -2.6184 3.8183 C.2 1 LIG1 -0.0850 - 11 C 2.3521 -3.2333 4.1099 C.2 1 LIG1 -0.0796 - 12 C 3.4007 -3.6048 3.0986 C.3 1 LIG1 -0.0440 - 13 C 2.6989 -3.6136 5.5272 C.3 1 LIG1 -0.0440 - 14 C -0.7776 1.6572 -2.0661 C.ar 1 LIG1 0.0627 - 15 C -0.6402 2.2240 -0.7903 C.ar 1 LIG1 -0.0026 - 16 C -0.2486 3.5509 -0.6768 C.ar 1 LIG1 0.1590 - 17 O -0.1045 4.1587 0.5397 O.3 1 LIG1 -0.5033 - 18 C 0.0124 4.3080 -1.8161 C.ar 1 LIG1 0.1583 - 19 O 0.3891 5.6141 -1.6913 O.3 1 LIG1 -0.5033 - 20 C -0.1020 3.7535 -3.0825 C.ar 1 LIG1 -0.0158 - 21 C -0.4936 2.4191 -3.2122 C.ar 1 LIG1 -0.0441 -@BOND - 1 1 2 2 - 2 2 3 1 - 3 3 4 1 - 4 4 5 1 - 5 5 6 2 - 6 6 7 1 - 7 6 8 1 - 8 8 9 1 - 9 9 10 1 - 10 10 11 2 - 11 11 12 1 - 12 11 13 1 - 13 2 14 1 - 14 14 15 ar - 15 15 16 ar - 16 16 17 1 - 17 16 18 ar - 18 18 19 1 - 19 18 20 ar - 20 20 21 ar - 21 14 21 ar diff -r d9ee79230d31 -r 18dec59e29ae test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log Fri Jun 03 16:49:49 2016 -0400 @@ -0,0 +1,45 @@ +################################################################# +# If you used AutoDock Vina in your work, please cite: # +# # +# O. Trott, A. J. Olson, # +# AutoDock Vina: improving the speed and accuracy of docking # +# with a new scoring function, efficient optimization and # +# multithreading, Journal of Computational Chemistry 31 (2010) # +# 455-461 # +# # +# DOI 10.1002/jcc.21334 # +# # +# Please see http://vina.scripps.edu for more information. # +################################################################# + +Reading input ... done. +Setting up the scoring function ... done. +Analyzing the binding site ... done. +Using random seed: 1 +Performing search ... done. +Refining results ... done. + +mode | affinity | dist from best mode + | (kcal/mol) | rmsd l.b.| rmsd u.b. +-----+------------+----------+---------- + 1 0.0 0.000 0.000 + 2 0.0 3.859 6.800 + 3 0.0 2.967 4.947 + 4 0.0 7.373 9.992 + 5 0.0 10.065 12.509 + 6 0.0 9.552 11.270 + 7 0.0 4.758 7.761 + 8 0.0 8.908 10.819 + 9 0.0 4.989 6.808 + 10 0.0 6.560 9.146 + 11 0.0 4.373 7.846 + 12 0.0 5.905 8.469 + 13 0.0 12.324 14.703 + 14 0.0 5.481 8.276 + 15 0.0 4.529 7.709 + 16 0.0 2.548 5.281 + 17 0.0 7.043 9.534 + 18 0.0 5.414 7.921 + 19 0.0 5.737 8.627 + 20 0.0 2.715 4.755 +Writing output ... done. diff -r d9ee79230d31 -r 18dec59e29ae test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt Fri Jun 03 16:49:49 2016 -0400 @@ -0,0 +1,1160 @@ +MODEL 1 +REMARK VINA RESULT: 0.0 0.000 0.000 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 66.903 73.345 36.004 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 66.819 73.217 37.212 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 66.049 72.337 37.894 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 66.229 70.950 37.597 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 67.207 70.414 38.601 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 68.514 70.144 38.398 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 69.215 70.340 37.080 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 69.381 69.597 39.521 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 68.773 69.828 40.910 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 69.375 71.012 41.622 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 68.755 72.157 41.976 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 67.328 72.497 41.643 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 69.477 73.227 42.756 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 67.557 74.054 38.192 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 66.901 75.048 38.934 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 67.630 75.817 39.830 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 68.995 75.599 39.998 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 69.651 74.606 39.285 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 68.930 73.824 38.380 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 67.045 76.804 40.576 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 67.556 77.498 40.976 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 69.701 76.367 40.878 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 69.252 76.793 41.599 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 2 +REMARK VINA RESULT: 0.0 3.859 6.800 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 66.661 72.198 38.738 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 66.731 71.529 37.724 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 66.885 70.186 37.633 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 65.910 69.376 38.294 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 64.870 69.026 37.270 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 63.642 69.571 37.141 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 63.105 70.650 38.043 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 62.692 69.105 36.048 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 63.408 68.360 34.915 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 63.658 69.230 33.710 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 64.852 69.615 33.211 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 66.183 69.297 33.833 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 64.942 70.431 31.946 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 66.687 72.091 36.350 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 67.846 72.174 35.564 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 67.762 72.718 34.289 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 66.541 73.167 33.794 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 65.384 73.072 34.554 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 65.453 72.527 35.838 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 68.860 72.831 33.480 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 69.001 73.593 32.931 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 66.475 73.707 32.541 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 65.874 74.423 32.366 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 3 +REMARK VINA RESULT: 0.0 2.967 4.947 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 68.022 72.450 43.199 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 68.972 73.105 42.811 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 70.194 72.647 42.451 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 70.239 71.667 41.411 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 70.466 72.407 40.125 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 69.548 72.689 39.176 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 68.101 72.281 39.263 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 69.935 73.449 37.917 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 71.257 74.212 38.065 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 71.057 75.678 38.354 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 71.403 76.347 39.474 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 71.998 75.714 40.701 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 71.204 77.838 39.584 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 68.969 74.585 42.686 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 69.655 75.391 43.607 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 69.616 76.771 43.460 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 68.911 77.348 42.407 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 68.245 76.560 41.478 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 68.276 75.171 41.613 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 70.260 77.607 44.330 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 71.166 77.861 44.202 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 68.875 78.706 42.278 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 69.314 79.123 41.545 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 4 +REMARK VINA RESULT: 0.0 7.373 9.992 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 71.479 65.456 36.529 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 72.564 65.658 37.042 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 73.536 66.497 36.610 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 73.178 67.871 36.443 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 73.550 68.575 37.716 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 72.715 68.965 38.702 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 71.225 68.752 38.671 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 73.245 69.676 39.937 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 74.753 69.480 40.137 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 75.075 68.417 41.156 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 75.701 67.241 40.944 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 76.134 66.732 39.597 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 76.019 66.309 42.086 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 73.047 64.972 38.268 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 74.025 63.969 38.199 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 74.439 63.344 39.367 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 73.896 63.715 40.595 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 72.942 64.719 40.679 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 72.516 65.357 39.511 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 75.385 62.355 39.361 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 75.176 61.465 39.104 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 74.307 63.087 41.735 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 74.238 63.535 42.572 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 5 +REMARK VINA RESULT: 0.0 10.065 12.509 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 64.808 77.686 27.139 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 64.756 76.854 28.026 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 65.218 76.973 29.294 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 64.714 78.065 30.067 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 63.552 77.538 30.857 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 62.241 77.729 30.600 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 61.724 78.538 29.439 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 61.173 77.129 31.501 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 61.703 75.985 32.373 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 61.368 74.624 31.818 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 62.229 73.689 31.366 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 63.718 73.874 31.261 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 61.743 72.337 30.908 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 64.180 75.495 27.862 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 65.006 74.364 27.777 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 64.426 73.113 27.611 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 63.042 72.982 27.538 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 62.214 74.091 27.641 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 62.783 75.355 27.809 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 65.181 71.976 27.515 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 65.662 71.631 28.258 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 62.486 71.747 27.368 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 62.477 71.348 26.505 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 6 +REMARK VINA RESULT: 0.0 9.552 11.270 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 73.410 72.439 27.349 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 73.405 73.318 28.191 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 72.326 73.910 28.757 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 71.388 73.054 29.413 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 71.764 73.030 30.866 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 72.410 72.042 31.522 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 72.863 70.761 30.873 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 72.719 72.163 33.006 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 72.652 73.609 33.513 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 74.011 74.251 33.632 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 74.485 75.302 32.930 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 73.746 75.992 31.817 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 75.847 75.880 33.218 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 74.631 73.945 28.748 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 75.016 75.241 28.373 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 76.175 75.785 28.909 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 76.942 75.056 29.814 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 76.561 73.781 30.208 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 75.397 73.222 29.678 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 76.604 77.041 28.575 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 77.229 77.187 27.875 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 78.084 75.600 30.328 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 78.660 75.068 30.867 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 7 +REMARK VINA RESULT: 0.0 4.758 7.761 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 69.040 73.892 32.770 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 70.114 73.374 33.015 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 71.270 73.995 33.350 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 71.238 74.851 34.496 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 71.691 74.027 35.666 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 70.915 73.490 36.630 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 69.418 73.646 36.685 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 71.525 72.677 37.761 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 72.938 72.175 37.439 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 72.959 70.736 36.989 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 73.315 70.261 35.777 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 73.694 71.117 34.600 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 73.356 68.780 35.501 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 70.365 71.911 32.961 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 71.096 71.341 31.909 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 71.298 69.967 31.890 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 70.788 69.167 32.909 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 70.080 69.722 33.966 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 69.870 71.102 33.998 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 71.996 69.354 30.886 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 72.263 68.445 30.945 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 70.987 67.817 32.875 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 70.522 67.255 33.485 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 8 +REMARK VINA RESULT: 0.0 8.908 10.819 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 77.357 72.100 37.019 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 77.058 72.539 35.924 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 76.131 72.050 35.066 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 74.795 71.922 35.559 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 74.065 73.173 35.165 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 73.757 74.218 35.962 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 74.107 74.289 37.425 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 73.005 75.421 35.414 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 73.062 75.513 33.884 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 74.094 76.497 33.395 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 75.207 76.230 32.680 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 75.669 74.851 32.298 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 76.109 77.337 32.198 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 77.701 73.722 35.295 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 78.610 73.574 34.236 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 79.198 74.705 33.686 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 78.883 75.970 34.173 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 77.972 76.131 35.207 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 77.372 75.002 35.770 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 80.095 74.622 32.656 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 80.068 75.221 31.920 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 79.474 77.073 33.627 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 80.387 77.263 33.816 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 9 +REMARK VINA RESULT: 0.0 4.989 6.808 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 67.520 66.757 36.544 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 68.435 67.480 36.892 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 69.068 67.487 38.089 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 69.662 66.258 38.515 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 71.101 66.301 38.090 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 71.657 65.660 37.040 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 70.890 64.765 36.103 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 73.141 65.800 36.737 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 73.773 67.025 37.409 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 73.926 68.194 36.471 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 73.312 69.393 36.549 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 72.276 69.760 37.575 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 73.627 70.496 35.570 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 69.026 68.546 36.042 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 68.760 69.901 36.291 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 69.322 70.864 35.465 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 70.147 70.491 34.408 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 70.433 69.155 34.163 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 69.875 68.175 34.986 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 69.093 72.200 35.655 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 69.805 72.817 35.773 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 70.687 71.448 33.598 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 71.533 71.826 33.813 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 10 +REMARK VINA RESULT: 0.0 6.560 9.146 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 69.661 62.549 34.582 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 68.646 63.180 34.810 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 67.427 62.688 35.138 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 67.357 61.847 36.291 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 66.983 62.726 37.449 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 67.803 63.187 38.417 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 69.274 62.872 38.490 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 67.272 64.072 39.534 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 65.923 64.717 39.192 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 66.058 66.145 38.729 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 65.765 66.642 37.509 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 65.310 65.819 36.336 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 65.884 68.117 37.219 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 68.551 64.661 34.741 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 67.895 65.296 33.675 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 67.840 66.682 33.642 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 68.422 67.434 34.659 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 69.057 66.818 35.729 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 69.119 65.424 35.775 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 67.220 67.355 32.626 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 67.694 67.951 32.058 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 68.367 68.798 34.611 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 68.512 69.305 35.402 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 11 +REMARK VINA RESULT: 0.0 4.373 7.846 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 64.569 74.068 34.358 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 65.520 73.561 33.791 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 66.786 74.037 33.724 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 67.452 74.288 34.964 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 68.250 73.058 35.285 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 67.940 72.101 36.185 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 66.702 72.125 37.042 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 68.857 70.908 36.402 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 69.836 70.690 35.242 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 69.387 69.607 34.294 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 69.038 69.746 32.998 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 68.959 71.059 32.268 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 68.681 68.549 32.153 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 65.453 72.295 33.019 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 65.485 72.299 31.616 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 65.407 71.094 30.932 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 65.307 69.893 31.631 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 65.294 69.874 33.018 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 65.372 71.079 33.719 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 65.427 71.037 29.566 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 64.876 70.434 29.082 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 65.224 68.715 30.946 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 65.596 67.924 31.320 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 12 +REMARK VINA RESULT: 0.0 5.905 8.469 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 68.379 62.227 38.039 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 68.047 63.333 37.654 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 67.211 63.632 36.631 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 65.894 63.080 36.688 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 65.013 64.119 37.318 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 64.554 64.133 38.587 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 64.860 63.064 39.602 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 63.661 65.261 39.081 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 63.737 66.512 38.197 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 64.641 67.576 38.767 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 65.794 68.039 38.241 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 66.442 67.505 36.993 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 66.552 69.166 38.895 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 68.542 64.604 38.243 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 69.484 65.396 37.569 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 69.929 66.570 38.161 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 69.441 66.961 39.404 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 68.494 66.197 40.072 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 68.036 65.014 39.488 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 70.851 67.378 37.555 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 70.989 68.277 37.832 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 69.892 68.115 39.978 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 69.327 68.879 40.011 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 13 +REMARK VINA RESULT: 0.0 12.324 14.703 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 76.914 72.917 30.364 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 76.180 72.008 30.021 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 74.837 72.053 29.857 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 74.328 73.026 28.942 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 74.167 72.336 27.618 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 74.978 72.439 26.545 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 76.213 73.301 26.506 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 74.679 71.676 25.264 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 73.710 70.506 25.480 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 74.412 69.177 25.583 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 74.468 68.360 26.656 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 73.886 68.678 28.005 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 75.151 67.018 26.580 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 76.643 70.626 29.736 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 76.395 69.579 30.637 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 76.856 68.304 30.339 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 77.547 68.065 29.154 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 77.782 69.087 28.246 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 77.324 70.375 28.533 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 76.649 67.247 31.182 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 75.800 67.076 31.572 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 78.001 66.808 28.876 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 78.220 66.216 29.587 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 14 +REMARK VINA RESULT: 0.0 5.481 8.276 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 70.213 66.768 44.224 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 70.318 67.339 43.154 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 69.571 68.371 42.695 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 69.525 69.549 43.503 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 70.585 70.475 42.981 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 71.795 70.716 43.528 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 72.283 70.071 44.798 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 72.765 71.691 42.880 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 72.433 71.972 41.409 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 73.288 71.177 40.455 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 72.883 70.221 39.593 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 71.474 69.708 39.484 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 73.854 69.565 38.644 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 71.308 66.974 42.109 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 70.915 66.302 40.942 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 71.874 65.968 39.996 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 73.210 66.304 40.198 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 73.609 66.986 41.339 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 72.655 67.329 42.300 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 71.550 65.308 38.842 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 71.800 64.403 38.697 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 74.144 65.964 39.263 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 73.919 65.353 38.570 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 15 +REMARK VINA RESULT: 0.0 4.529 7.709 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 71.921 71.332 38.952 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 71.182 70.514 38.434 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 70.100 70.758 37.658 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 70.307 71.552 36.488 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 70.535 70.599 35.351 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 71.717 70.288 34.777 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 73.036 70.878 35.200 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 71.787 69.300 33.623 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 70.540 68.413 33.520 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 70.744 67.046 34.120 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 70.120 66.521 35.195 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 69.136 67.260 36.059 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 70.379 65.101 35.632 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 71.327 69.044 38.591 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 70.450 68.313 39.406 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 70.628 66.943 39.535 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 71.659 66.299 38.855 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 72.521 67.009 38.030 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 72.354 68.388 37.891 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 69.809 66.179 40.320 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 70.148 65.482 40.868 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 71.828 64.952 38.996 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 72.460 64.496 38.452 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 16 +REMARK VINA RESULT: 0.0 2.548 5.281 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 66.822 70.523 39.804 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 67.287 71.447 39.162 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 67.993 72.502 39.633 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 69.178 72.210 40.378 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 70.323 72.257 39.409 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 70.971 71.206 38.865 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 70.635 69.768 39.163 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 72.124 71.416 37.895 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 72.142 72.824 37.288 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 71.551 72.871 35.902 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 70.435 73.520 35.508 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 69.513 74.272 36.427 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 70.011 73.534 34.062 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 67.135 71.601 37.693 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 66.262 72.557 37.152 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 66.140 72.659 35.773 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 66.882 71.830 34.936 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 67.763 70.894 35.459 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 67.897 70.780 36.844 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 65.300 73.568 35.189 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 64.396 73.664 35.465 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 66.747 71.937 33.582 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 66.465 71.184 33.075 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 17 +REMARK VINA RESULT: 0.0 7.043 9.534 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 76.225 71.759 42.729 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 75.472 71.796 43.685 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 74.353 72.547 43.822 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 73.340 72.389 42.825 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 72.365 71.377 43.351 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 72.264 70.081 42.987 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 73.143 69.430 41.952 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 71.215 69.174 43.612 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 70.662 69.725 44.932 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 71.293 69.087 46.142 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 72.064 69.684 47.075 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 72.508 71.119 47.029 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 72.564 68.922 48.277 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 75.668 71.015 44.933 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 76.105 71.634 46.114 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 76.288 70.865 47.254 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 76.033 69.496 47.229 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 75.583 68.875 46.073 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 75.393 69.637 44.918 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 76.717 71.412 48.432 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 76.280 71.233 49.256 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 76.225 68.750 48.356 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 76.111 69.148 49.212 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 18 +REMARK VINA RESULT: 0.0 5.414 7.921 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 68.467 67.021 33.494 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 68.576 68.167 33.096 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 67.581 69.004 32.717 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 66.550 69.261 33.673 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 66.930 70.522 34.393 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 67.455 70.622 35.633 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 67.744 69.440 36.519 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 67.786 71.980 36.232 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 67.900 73.086 35.176 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 69.328 73.397 34.806 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 69.922 73.215 33.608 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 69.266 72.580 32.414 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 71.347 73.648 33.371 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 69.873 68.870 32.925 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 70.411 69.096 31.649 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 71.632 69.746 31.534 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 72.310 70.177 32.670 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 71.779 69.978 33.937 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 70.551 69.325 34.068 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 72.208 69.987 30.316 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 72.770 70.739 30.169 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 73.514 70.809 32.543 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 73.779 71.154 31.698 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 19 +REMARK VINA RESULT: 0.0 5.737 8.627 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 72.455 68.436 43.468 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 72.136 67.764 42.505 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 72.914 66.901 41.810 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 73.529 65.843 42.549 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 72.624 64.651 42.435 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 71.776 64.182 43.375 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 71.607 64.803 44.736 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 70.920 62.952 43.111 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 70.787 62.629 41.618 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 69.487 63.112 41.028 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 69.318 64.057 40.080 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 70.427 64.875 39.479 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 67.950 64.380 39.535 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 70.790 67.792 41.877 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 70.578 68.432 40.646 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 69.302 68.446 40.101 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 68.246 67.825 40.763 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 68.447 67.172 41.971 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 69.726 67.149 42.532 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 69.034 69.059 38.908 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 69.686 69.123 38.221 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 66.994 67.852 40.219 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 66.597 68.684 39.988 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL +MODEL 20 +REMARK VINA RESULT: 0.0 2.715 4.755 +REMARK 9 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_2 and O_3 +REMARK 2 A between atoms: C_2 and C_14 +REMARK 3 A between atoms: O_3 and C_4 +REMARK 4 A between atoms: C_4 and C_5 +REMARK 5 A between atoms: C_6 and C_8 +REMARK 6 A between atoms: C_8 and C_9 +REMARK 7 A between atoms: C_9 and C_10 +REMARK 8 A between atoms: C_16 and O_17 +REMARK 9 A between atoms: C_19 and O_20 +ROOT +ATOM 1 O LIG d 1 66.642 67.499 40.173 0.00 0.00 -0.259 OA +ATOM 2 C LIG d 1 66.838 68.644 40.536 0.00 0.00 0.293 C +ENDROOT +BRANCH 2 3 +ATOM 3 O LIG d 1 67.853 69.100 41.308 0.00 0.00 -0.314 OA +BRANCH 3 4 +ATOM 4 C LIG d 1 69.182 68.847 40.848 0.00 0.00 0.206 C +BRANCH 4 5 +ATOM 5 C LIG d 1 69.615 70.063 40.081 0.00 0.00 0.002 C +ATOM 6 C LIG d 1 69.680 70.197 38.740 0.00 0.00 -0.085 C +ATOM 7 C LIG d 1 69.320 69.103 37.769 0.00 0.00 0.043 C +BRANCH 6 8 +ATOM 8 C LIG d 1 70.145 71.500 38.108 0.00 0.00 0.037 C +BRANCH 8 9 +ATOM 9 C LIG d 1 70.073 72.689 39.073 0.00 0.00 0.031 C +BRANCH 9 10 +ATOM 10 C LIG d 1 68.848 73.542 38.860 0.00 0.00 -0.024 C +ATOM 11 C LIG d 1 67.825 73.735 39.718 0.00 0.00 -0.091 C +ATOM 12 C LIG d 1 67.685 73.053 41.051 0.00 0.00 0.042 C +ATOM 13 C LIG d 1 66.700 74.683 39.389 0.00 0.00 0.042 C +ENDBRANCH 9 10 +ENDBRANCH 8 9 +ENDBRANCH 6 8 +ENDBRANCH 4 5 +ENDBRANCH 3 4 +ENDBRANCH 2 3 +BRANCH 2 14 +ATOM 14 C LIG d 1 65.948 69.787 40.207 0.00 0.00 0.042 A +ATOM 15 C LIG d 1 65.099 70.345 41.174 0.00 0.00 0.057 A +ATOM 16 C LIG d 1 64.274 71.404 40.821 0.00 0.00 0.099 A +ATOM 17 C LIG d 1 64.296 71.913 39.525 0.00 0.00 0.098 A +ATOM 18 C LIG d 1 65.146 71.382 38.565 0.00 0.00 0.040 A +ATOM 19 C LIG d 1 65.982 70.316 38.906 0.00 0.00 0.020 A +BRANCH 16 20 +ATOM 20 O LIG d 1 63.421 71.985 41.719 0.00 0.00 -0.358 OA +ATOM 21 HO LIG d 1 62.792 72.646 41.457 1.00 0.00 0.217 HD +ENDBRANCH 16 20 +BRANCH 17 22 +ATOM 22 O LIG d 1 63.475 72.950 39.189 0.00 0.00 -0.358 OA +ATOM 23 HO LIG d 1 62.733 72.799 38.614 1.00 0.00 0.217 HD +ENDBRANCH 17 22 +ENDBRANCH 2 14 +TORSDOF 9 +ENDMDL diff -r d9ee79230d31 -r 18dec59e29ae test-data/config_complexo_dm.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/config_complexo_dm.txt Fri Jun 03 16:49:49 2016 -0400 @@ -0,0 +1,11 @@ +size_x = 20.00 +size_y = 18.40 +size_z = 23.60 +center_x = 70.92 +center_y = 70.57 +center_z = 36.86 +num_modes = 9999 +energy_range = 9999 +exhaustiveness = 10 +cpu = 4 +seed = 1 \ No newline at end of file