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1 RBT_PARAMETER_FILE_V1.00
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2 TITLE Params for quick SASA calculation and ASP solvation
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3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/solvation_asp.prm#2 $
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4
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5 SECTION UNDEFINED
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6 R 1.200
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7 P 1.000
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8 ASP 0.000
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9 END_SECTION
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10 #
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11 # Carbon
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12 #
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13 SECTION C_sp3
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14 R 1.700
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15 P 2.149
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16 ASP 0.8438
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17 END_SECTION
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18
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19 SECTION CH_sp3
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20 R 1.800
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21 P 1.276
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22 ASP 0.0114
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23 END_SECTION
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24
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25 SECTION CH2_sp3
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26 R 1.900
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27 P 1.045
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28 ASP 0.0046
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29 END_SECTION
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30
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31 SECTION CH3_sp3
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32 R 2.000
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33 P 0.880
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34 ASP 0.0064
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35 END_SECTION
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36
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37 SECTION C_sp2
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38 R 1.720
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39 P 1.554
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40 ASP 0.0789
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41 END_SECTION
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42
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43 SECTION CH_sp2
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44 R 1.800
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45 P 1.073
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46 ASP -0.0014
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47 END_SECTION
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48
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49 SECTION CH2_sp2
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50 R 1.800
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51 P 0.961
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52 ASP 0.0095
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53 END_SECTION
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54
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55 SECTION C_sp2p
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56 R 1.720
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57 P 1.554
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58 # ASP -2.3757
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59 # ASP -1.18785
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60 ASP -0.7919
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61 CHG_SCALING TRUE
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62 END_SECTION
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63
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64 SECTION C_ar
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65 R 1.720
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66 P 1.554
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67 ASP 0.0170
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68 END_SECTION
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69
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70 SECTION CH_ar
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71 R 1.800
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72 P 1.073
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73 ASP -0.0143
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74 END_SECTION
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75
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76 SECTION C_sp
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77 R 1.780
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78 P 0.737
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79 ASP -0.0052
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80 END_SECTION
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81
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82 SECTION C_sp3_P
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83 R 1.700
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84 P 2.149
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85 ASP -0.0473
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86 END_SECTION
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87
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88 SECTION CH_sp3_P
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89 R 1.800
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90 P 1.276
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91 ASP -0.0394
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92 END_SECTION
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93
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94 SECTION CH2_sp3_P
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95 R 1.900
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96 P 1.045
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97 ASP -0.0078
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98 END_SECTION
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99
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100 SECTION CH3_sp3_P
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101 R 2.000
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102 P 0.880
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103 ASP 0.0033
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104 END_SECTION
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105
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106 SECTION C_sp2_P
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107 R 1.720
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108 P 1.554
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109 ASP -0.2609
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110 END_SECTION
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111
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112 SECTION CH_sp2_P
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113 R 1.800
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114 P 1.073
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115 ASP -0.0227
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116 END_SECTION
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117
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118 SECTION CH2_sp2_P
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119 R 1.800
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120 P 0.961
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121 ASP -0.0050
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122 END_SECTION
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123
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124 SECTION C_ar_P
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125 R 1.720
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126 P 1.554
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127 ASP 0.0759
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128 END_SECTION
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129
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130 SECTION CH_ar_P
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131 R 1.800
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132 P 1.073
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133 ASP -0.0015
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134 END_SECTION
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135 #
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136 # Hydrogen
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137 #
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138 SECTION H
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139 R 1.200
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140 P 1.000
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141 ASP 0.000
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142 END_SECTION
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143
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144 SECTION HO
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145 R 1.000
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146 P 0.944
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147 ASP 0.0499
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148 END_SECTION
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149
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150 SECTION HN
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151 R 1.100
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152 P 1.128
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153 ASP -0.0242
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154 END_SECTION
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155
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156 SECTION HNp
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157 R 1.200
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158 P 1.049
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159 # ASP -5.854
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160 # ASP -2.927
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161 ASP -1.951333
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162 CHG_SCALING TRUE
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163 END_SECTION
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164
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165 SECTION HS
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166 R 1.200
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167 P 0.928
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168 ASP 0.0487
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169 END_SECTION
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170 #
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171 # Oxygen
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172 #
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173 SECTION O_sp3
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174 R 1.520
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175 P 1.080
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176 ASP -0.1380
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177 END_SECTION
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178
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179 SECTION OH_sp3
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180 R 1.520
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181 P 1.080
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182 ASP -0.2720
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183 END_SECTION
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184
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185 # DM 17 Jan 2006 - new type for water oxygen
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186 # ASP value is undetermined at present
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187 SECTION OW
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188 R 1.520
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189 P 1.080
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190 ASP 0.000
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191 END_SECTION
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192
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193 SECTION O_tri
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194 R 1.520
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195 P 1.080
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196 ASP 0.0965
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197 END_SECTION
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198
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199 SECTION OH_tri
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200 R 1.520
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201 P 1.080
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202 ASP -0.0985
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203 END_SECTION
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204
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205 SECTION O_sp2
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206 R 1.500
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207 P 0.926
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208 ASP -0.1122
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209 END_SECTION
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210
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211 SECTION ON
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212 R 1.500
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213 P 0.926
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214 ASP -0.0055
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215 END_SECTION
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216
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217 SECTION Om
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218 R 1.700
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219 P 0.922
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220 # ASP -2.1509
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221 # ASP -1.07545
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222 ASP -0.71696667
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223 CHG_SCALING TRUE
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224 END_SECTION
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225 #
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226 # Nitrogen
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227 #
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228 SECTION N_sp3
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229 R 1.600
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230 P 1.215
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231 ASP -0.6249
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232 END_SECTION
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233
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234 SECTION NH_sp3
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235 R 1.600
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236 P 1.215
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237 ASP -0.3960
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238 END_SECTION
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239
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240 SECTION NH2_sp3
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241 R 1.600
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242 P 1.215
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243 ASP -0.2150
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244 END_SECTION
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245
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246 SECTION N_sp3p
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247 R 1.600
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248 P 1.215
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249 ASP -0.1186
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250 END_SECTION
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251
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252 SECTION N_tri
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253 R 1.550
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254 P 1.028
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255 ASP -0.2300
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256 END_SECTION
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257
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258 SECTION NH_tri
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259 R 1.550
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260 P 1.028
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261 ASP -0.4149
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262 END_SECTION
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263
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264 SECTION NH2_tri
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265 R 1.550
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266 P 1.028
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267 ASP -0.1943
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268 END_SECTION
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269
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270 SECTION N_sp2
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271 R 1.550
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272 P 1.413
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273 ASP -0.0768
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274 END_SECTION
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275
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276 SECTION N_sp2p
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277 R 1.550
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278 P 1.413
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279 ASP -0.2744
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280 END_SECTION
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281
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282 SECTION N_ar
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283 R 1.550
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284 P 1.413
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285 ASP -0.5310
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286 END_SECTION
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287
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288 # P value is nominal, not in HHS paper
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289 SECTION N_sp
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290 R 1.550
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291 P 1.000
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292 ASP -0.1208
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293 END_SECTION
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294 #
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295 # Sulphur
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296 #
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297 SECTION S_sp3
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298 R 1.800
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299 P 1.121
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300 ASP -0.0685
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301 END_SECTION
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302
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303 SECTION S_sp2
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304 R 1.800
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305 P 1.121
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306 ASP -0.0314
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307 END_SECTION
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308 #
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309 # Phosphorous
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310 #
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311 SECTION P
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312 R 1.800
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313 P 1.589
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314 ASP -1.2750
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315 END_SECTION
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316 #
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317 # Halides
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318 #
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319 SECTION F
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320 R 1.470
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321 P 0.906
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322 ASP 0.0043
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323 END_SECTION
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324
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325 SECTION Cl
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326 R 1.750
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327 P 0.906
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328 ASP -0.0096
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329 END_SECTION
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330
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331 SECTION Br
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332 R 1.850
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333 P 0.898
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334 ASP -0.0194
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335 END_SECTION
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336
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337 SECTION I
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338 R 1.980
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339 P 0.876
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340 ASP -0.0189
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341 END_SECTION
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342 #
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343 # Single type for metals at present
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344 #
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345 SECTION Metal
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346 # R 1.200
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347 R 0.700
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348 P 1.000
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349 # ASP -5.000
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350 # ASP -2.500
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351 ASP -1.6667
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352 CHG_SCALING TRUE
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353 END_SECTION
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