Mercurial > repos > bgruening > openduck_run_smd
diff test-data/protein_out_prot.pdb @ 0:05c95b16823b draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
| author | bgruening |
|---|---|
| date | Thu, 16 Apr 2020 08:25:46 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/protein_out_prot.pdb Thu Apr 16 08:25:46 2020 -0400 @@ -0,0 +1,142 @@ +ATOM 1 HH31 ACE 1 11.587 15.836 30.944 1.00 0.00 +ATOM 2 CH3 ACE 1 11.982 16.349 30.067 1.00 0.00 +ATOM 3 HH32 ACE 1 11.223 17.020 29.665 1.00 0.00 +ATOM 4 HH33 ACE 1 12.255 15.615 29.309 1.00 0.00 +ATOM 5 C ACE 1 13.223 17.171 30.422 1.00 0.00 +ATOM 6 O ACE 1 13.659 17.198 31.578 1.00 0.00 +ATOM 7 N ASP 2 13.794 17.834 29.424 1.00 0.00 +ATOM 8 H ASP 2 13.416 17.784 28.489 1.00 0.00 +ATOM 9 CA ASP 2 15.000 18.614 29.639 1.00 0.00 +ATOM 10 HA ASP 2 15.137 18.814 30.702 1.00 0.00 +ATOM 11 CB ASP 2 16.212 17.830 29.129 1.00 0.00 +ATOM 12 HB2 ASP 2 17.106 18.364 29.452 1.00 0.00 +ATOM 13 HB3 ASP 2 16.196 16.840 29.585 1.00 0.00 +ATOM 14 CG ASP 2 16.225 17.690 27.612 1.00 0.00 +ATOM 15 OD1 ASP 2 15.147 17.775 26.988 1.00 0.00 +ATOM 16 OD2 ASP 2 17.317 17.483 27.041 1.00 0.00 +ATOM 17 C ASP 2 14.957 19.967 28.957 1.00 0.00 +ATOM 18 O ASP 2 13.940 20.366 28.393 1.00 0.00 +ATOM 19 N GLU 3 16.091 20.657 29.008 1.00 0.00 +ATOM 20 H GLU 3 16.880 20.249 29.489 1.00 0.00 +ATOM 21 CA GLU 3 16.253 21.976 28.408 1.00 0.00 +ATOM 22 HA GLU 3 15.350 22.269 27.872 1.00 0.00 +ATOM 23 CB GLU 3 16.513 22.995 29.523 1.00 0.00 +ATOM 24 HB2 GLU 3 15.593 23.045 30.105 1.00 0.00 +ATOM 25 HB3 GLU 3 17.308 22.572 30.137 1.00 0.00 +ATOM 26 CG GLU 3 16.905 24.389 29.079 1.00 0.00 +ATOM 27 HG2 GLU 3 17.834 24.333 28.512 1.00 0.00 +ATOM 28 HG3 GLU 3 16.110 24.767 28.436 1.00 0.00 +ATOM 29 CD GLU 3 17.089 25.326 30.261 1.00 0.00 +ATOM 30 OE1 GLU 3 16.075 25.734 30.868 1.00 0.00 +ATOM 31 OE2 GLU 3 18.252 25.643 30.595 1.00 0.00 +ATOM 32 C GLU 3 17.442 21.903 27.445 1.00 0.00 +ATOM 33 O GLU 3 18.591 21.823 27.880 1.00 0.00 +ATOM 34 N CYS 4 17.163 21.906 26.143 1.00 0.00 +ATOM 35 H CYS 4 16.202 21.930 25.832 1.00 0.00 +ATOM 36 CA CYS 4 18.219 21.828 25.130 1.00 0.00 +ATOM 37 HA CYS 4 18.903 21.014 25.369 1.00 0.00 +ATOM 38 CB CYS 4 17.611 21.567 23.745 1.00 0.00 +ATOM 39 HB2 CYS 4 16.992 20.670 23.774 1.00 0.00 +ATOM 40 HB3 CYS 4 17.003 22.418 23.440 1.00 0.00 +ATOM 41 SG CYS 4 18.818 21.304 22.408 1.00 0.00 +ATOM 42 HG CYS 4 17.920 21.125 21.443 1.00 0.00 +ATOM 43 C CYS 4 19.046 23.114 25.104 1.00 0.00 +ATOM 44 O CYS 4 18.541 24.186 24.766 1.00 0.00 +ATOM 45 N NME 5 20.321 22.991 25.461 1.00 0.00 +ATOM 46 H NME 5 20.676 22.079 25.708 1.00 0.00 +ATOM 47 CH3 NME 5 21.237 24.128 25.511 1.00 0.00 +ATOM 48 HH31 NME 5 20.708 25.035 25.219 1.00 0.00 +ATOM 49 HH32 NME 5 21.620 24.242 26.525 1.00 0.00 +ATOM 50 HH33 NME 5 22.068 23.956 24.827 1.00 0.00 +TER +ATOM 51 HH31 ACE 6 18.315 22.273 36.560 1.00 0.00 +ATOM 52 CH3 ACE 6 18.810 22.050 35.615 1.00 0.00 +ATOM 53 HH32 ACE 6 19.868 21.859 35.795 1.00 0.00 +ATOM 54 HH33 ACE 6 18.705 22.899 34.940 1.00 0.00 +ATOM 55 C ACE 6 18.198 20.820 34.951 1.00 0.00 +ATOM 56 O ACE 6 17.267 20.217 35.484 1.00 0.00 +ATOM 57 N SER 7 18.724 20.448 33.789 1.00 0.00 +ATOM 58 H SER 7 19.475 20.970 33.360 1.00 0.00 +ATOM 59 CA SER 7 18.207 19.284 33.090 1.00 0.00 +ATOM 60 HA SER 7 17.142 19.417 32.898 1.00 0.00 +ATOM 61 CB SER 7 18.924 19.084 31.753 1.00 0.00 +ATOM 62 HB2 SER 7 19.997 19.197 31.907 1.00 0.00 +ATOM 63 HB3 SER 7 18.714 18.079 31.386 1.00 0.00 +ATOM 64 OG SER 7 18.480 20.037 30.800 1.00 0.00 +ATOM 65 HG SER 7 18.940 19.897 29.969 1.00 0.00 +ATOM 66 C SER 7 18.403 18.074 33.978 1.00 0.00 +ATOM 67 O SER 7 17.544 17.195 34.039 1.00 0.00 +ATOM 68 N NME 8 19.532 18.030 34.678 1.00 0.00 +ATOM 69 H NME 8 20.226 18.761 34.612 1.00 0.00 +ATOM 70 CH3 NME 8 19.793 16.911 35.566 1.00 0.00 +ATOM 71 HH31 NME 8 18.957 16.213 35.527 1.00 0.00 +ATOM 72 HH32 NME 8 20.705 16.403 35.253 1.00 0.00 +ATOM 73 HH33 NME 8 19.913 17.276 36.586 1.00 0.00 +TER +ATOM 74 HH31 ACE 9 17.696 9.121 30.186 1.00 0.00 +ATOM 75 CH3 ACE 9 17.754 10.199 30.338 1.00 0.00 +ATOM 76 HH32 ACE 9 18.263 10.407 31.279 1.00 0.00 +ATOM 77 HH33 ACE 9 16.748 10.616 30.370 1.00 0.00 +ATOM 78 C ACE 9 18.520 10.868 29.215 1.00 0.00 +ATOM 79 O ACE 9 18.974 10.180 28.300 1.00 0.00 +ATOM 80 N ILE 10 18.672 12.189 29.259 1.00 0.00 +ATOM 81 H ILE 10 18.286 12.738 30.014 1.00 0.00 +ATOM 82 CA ILE 10 19.397 12.884 28.198 1.00 0.00 +ATOM 83 HA ILE 10 19.802 12.158 27.493 1.00 0.00 +ATOM 84 CB ILE 10 18.502 13.881 27.448 1.00 0.00 +ATOM 85 HB ILE 10 18.234 14.703 28.112 1.00 0.00 +ATOM 86 CG2 ILE 10 19.259 14.430 26.238 1.00 0.00 +ATOM 87 HG21 ILE 10 19.527 13.609 25.573 1.00 0.00 +ATOM 88 HG22 ILE 10 18.626 15.138 25.703 1.00 0.00 +ATOM 89 HG23 ILE 10 20.165 14.935 26.574 1.00 0.00 +ATOM 90 CG1 ILE 10 17.202 13.204 27.007 1.00 0.00 +ATOM 91 HG12 ILE 10 17.460 12.463 26.251 1.00 0.00 +ATOM 92 HG13 ILE 10 16.783 12.702 27.879 1.00 0.00 +ATOM 93 CD1 ILE 10 16.171 14.176 26.436 1.00 0.00 +ATOM 94 HD11 ILE 10 16.589 14.678 25.564 1.00 0.00 +ATOM 95 HD12 ILE 10 15.276 13.627 26.144 1.00 0.00 +ATOM 96 HD13 ILE 10 15.912 14.917 27.192 1.00 0.00 +ATOM 97 C ILE 10 20.594 13.670 28.712 1.00 0.00 +ATOM 98 O ILE 10 20.457 14.541 29.570 1.00 0.00 +ATOM 99 N GLN 11 21.766 13.368 28.167 1.00 0.00 +ATOM 100 H GLN 11 21.824 12.637 27.472 1.00 0.00 +ATOM 101 CA GLN 11 22.991 14.052 28.552 1.00 0.00 +ATOM 102 HA GLN 11 23.008 14.204 29.631 1.00 0.00 +ATOM 103 CB GLN 11 24.213 13.215 28.156 1.00 0.00 +ATOM 104 HB2 GLN 11 24.076 12.227 28.595 1.00 0.00 +ATOM 105 HB3 GLN 11 24.202 13.133 27.069 1.00 0.00 +ATOM 106 CG GLN 11 25.553 13.793 28.610 1.00 0.00 +ATOM 107 HG2 GLN 11 25.527 14.871 28.448 1.00 0.00 +ATOM 108 HG3 GLN 11 25.700 13.589 29.671 1.00 0.00 +ATOM 109 CD GLN 11 26.728 13.213 27.835 1.00 0.00 +ATOM 110 OE1 GLN 11 27.828 13.057 28.372 1.00 0.00 +ATOM 111 NE2 GLN 11 26.504 12.911 26.559 1.00 0.00 +ATOM 112 HE21 GLN 11 27.248 12.523 25.997 1.00 0.00 +ATOM 113 HE22 GLN 11 25.591 13.071 26.158 1.00 0.00 +ATOM 114 C GLN 11 23.088 15.417 27.878 1.00 0.00 +ATOM 115 O GLN 11 22.808 15.560 26.684 1.00 0.00 +ATOM 116 N GLN 12 23.479 16.422 28.657 1.00 0.00 +ATOM 117 H GLN 12 23.652 16.258 29.639 1.00 0.00 +ATOM 118 CA GLN 12 23.661 17.774 28.139 1.00 0.00 +ATOM 119 HA GLN 12 23.498 17.777 27.061 1.00 0.00 +ATOM 120 CB GLN 12 22.670 18.747 28.787 1.00 0.00 +ATOM 121 HB2 GLN 12 22.750 18.609 29.865 1.00 0.00 +ATOM 122 HB3 GLN 12 22.997 19.753 28.525 1.00 0.00 +ATOM 123 CG GLN 12 21.219 18.556 28.356 1.00 0.00 +ATOM 124 HG2 GLN 12 20.902 17.561 28.669 1.00 0.00 +ATOM 125 HG3 GLN 12 20.598 19.306 28.846 1.00 0.00 +ATOM 126 CD GLN 12 21.030 18.675 26.854 1.00 0.00 +ATOM 127 OE1 GLN 12 21.644 19.520 26.207 1.00 0.00 +ATOM 128 NE2 GLN 12 20.164 17.835 26.295 1.00 0.00 +ATOM 129 HE21 GLN 12 20.001 17.872 25.299 1.00 0.00 +ATOM 130 HE22 GLN 12 19.674 17.164 26.869 1.00 0.00 +ATOM 131 C GLN 12 25.094 18.187 28.458 1.00 0.00 +ATOM 132 O GLN 12 25.929 17.340 28.772 1.00 0.00 +ATOM 133 N NME 13 25.380 19.482 28.377 1.00 0.00 +ATOM 134 H NME 13 24.681 20.161 28.114 1.00 0.00 +ATOM 135 CH3 NME 13 26.721 19.953 28.669 1.00 0.00 +ATOM 136 HH31 NME 13 27.354 19.107 28.935 1.00 0.00 +ATOM 137 HH32 NME 13 27.131 20.451 27.790 1.00 0.00 +ATOM 138 HH33 NME 13 26.687 20.656 29.501 1.00 0.00 +TER +END