annotate CADDSuite-1.1/data/Amber/amber96-docking.ini @ 6:decca54699e3

Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:07:03 -0500
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1 ; This file contains parameter needed for nonbonded ScoringComponents.
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2 ; The parameters were converted from parm96.dat using amber2ini and all sections for bonded parameters were removed since are not needed for docking.
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3 ; Furthermore, lennard-jones and AtomType parameters for some metal ions were obtained from the sources indicated in the comment column and added to this file.
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4
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5 [Options]
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6 key:0
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7 @SCEE=1.2
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8 ; please check the settings for SCEE! AMBER91/89a requires a value of 2.0 here!
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9
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10
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11
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12
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13 [HydrophilicTypes]
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14 ; ignored
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15 ;
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16 C H HO N NA NB NC N2 NT N2 N3 N* O OH OS P O2
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17
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18
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19 [HydrogenBonds]
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20 ver:version key:I key:J value:A value:B
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21 @unit_A=kcal/mol*A^12
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22 @unit_B=kcal/mol*A^10
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23 ;
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24 ;
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25 ; Rev I J A B
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26 ; --- --- --- ---------- ----------
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27 1.0 HW OW 0.0000 0.0000
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28
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29
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30 [AtomTypes]
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31 value:ver key:type value:mass value:comment
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32 @unit=g/mol
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33 ;
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34 ;
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35 ; Rev Type mass comment
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36 ; --- ---- ---------- ----------------------------------
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37 1.0 BR 79.90000 "bromine"
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38 1.0 C 12.01000 "sp2 C carbonyl group "
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39 1.0 F 19.00000 "fluorine"
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40 1.0 I 126.90000 "iodine"
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41 1.0 H 1.00800 "H bonded to nitrogen atoms"
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42 1.0 IM 35.45000 "assumed to be Cl-"
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43 1.0 IP 22.99000 "assumed to be Na+"
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44 1.0 IB 131.00000 "'big ion w/ waters' for vacuum (Na+, 6H2O)"
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45 1.0 N 14.01000 "sp2 nitrogen in amide groups"
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46 1.0 O 16.00000 "carbonyl group oxygen"
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47 1.0 P 30.97000 "phosphate"
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48 1.0 S 32.06000 "sulphur in disulfide linkage"
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49 1.0 Cu 63.55000 "copper"
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50 1.0 Fe 55.00000 "iron"
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51 1.0 Li 6.94000 "lithium"
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52 1.0 K 39.10000 "potassium"
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53 1.0 Rb 85.47000 "rubidium"
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54 1.0 Cs 132.91000 "cesium"
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55 ant Cl 35.450 "same as cl"
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56 2.0 Ca 40.08000 "calcium"
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57 1.0 Mg 24.30500 "magnesium"
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58 ant Zn 65.4 "Zn2+, taken from parm99.dat (antechamber)"
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59
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60
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61 [LennardJones]
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62 ver:version key:I value:R value:epsilon
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63 @unit_R=Angstrom
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64 @unit_epsilon=kcal/mol
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65 @format=RE
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66 ;
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67 ;
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68 ; Rev I R epsilon comment
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69 ; --- --- ---------- ---------- -------------------------
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70 1.0 Ca 1.600000 0.100000 " calcium from parm91.dat"
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71 1.0 H 0.600000 0.015700 " !Ferguson base pair geom."
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72 1.0 O 1.661200 0.210000 " OPLS"
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73 1.0 C 1.908000 0.086000 " OPLS"
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74 1.0 N 1.824000 0.170000 " OPLS"
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75 1.0 S 2.000000 0.250000 " W. Cornell CH3SH and CH3SCH3 FEP's"
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76 1.0 P 2.100000 0.200000 " JCC,7,(1986),230;"
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77 1.0 IM 2.470000 0.100000 " Cl- Smith & Dang, JCP 1994,100:5,3757"
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78 1.0 IB 5.000000 0.100000 " solvated ion for vacuum approximation"
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79 1.0 Li 1.137000 0.018300 " Li+ Aqvist JPC 1990,94,8021. (adapted)"
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80 1.0 IP 1.868000 0.002770 " Na+ Aqvist JPC 1990,94,8021. (adapted)"
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81 1.0 K 2.658000 0.000328 " K+ Aqvist JPC 1990,94,8021. (adapted)"
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82 1.0 Rb 2.956000 0.000170 " Rb+ Aqvist JPC 1990,94,8021. (adapted)"
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83 1.0 Cs 3.395000 0.000081 " Cs+ Aqvist JPC 1990,94,8021. (adapted)"
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84 1.0 I 2.350000 0.400000 " JCC,7,(1986),230;"
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85 1.0 F 1.750000 0.061000 " Gough et al. JCC 13,(1992),963."
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86 ant Cl 2.47 0.1 " Cl- Smith & Dang, JCP 1994,100:5,3757, taken from parm99.dat (antechamber)"
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87 ant Zn 1.10 0.0125 " Zn2+, Merz,PAK, JACS,113,8262,(1991), taken from parm99.dat (antechamber)"
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88 ant Mg 0.7926 0.8947 " Mg2+ Aqvist JPC 1990,94,8021.(adapted), taken from parm99.dat (antechamber)"
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89 ; ant Cl 1.9480 0.2650 "same as cl"
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90 ; 1.0 Mg 1.170000 0.100000 " magnesium from parm91.dat"
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91
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92
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93 [ResidueImproperTorsions]
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94 key:name
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95 ;
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96 ;
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97 ; res:atom
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98 ; -------------
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99 ALA:N
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100 ALA:C
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101 GLY:N
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102 GLY:C
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103 SER:N
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104 SER:C
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105 THR:N
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106 THR:C
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107 LEU:N
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108 LEU:C
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109 ILE:N
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110 ILE:C
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111 VAL:N
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112 VAL:C
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113 ASN:N
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114 ASN:C
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115 ASN:CG
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116 ASN:ND2
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117 GLN:N
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118 GLN:C
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119 GLN:CD
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120 GLN:NE2
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121 ARG:N
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122 ARG:C
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123 ARG:CZ
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124 ARG:NE
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125 ARG:NH1
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126 ARG:NH2
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127 HIS:N
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128 HIS:C
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129 HIS:ND1
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130 HIS:CD2
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131 HIS:CE1
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132 HIS:CG
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133 HIS:N
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134 HIS:C
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135 HIS:NE2
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136 HIS:CD2
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137 HIS:CE1
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138 HIS:CG
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139 HIS:N
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140 HIS:C
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141 HIS:ND1
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142 HIS:NE2
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143 HIS:CD2
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144 HIS:CE1
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145 HIS:CG
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146 TRP:N
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147 TRP:C
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148 TRP:NE1
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149 TRP:CZ2
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150 TRP:CH2
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151 TRP:CZ3
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152 TRP:CE3
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153 TRP:CD1
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154 TRP:CG
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155 PHE:N
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156 PHE:C
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157 PHE:CD2
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158 PHE:CE2
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159 PHE:CZ
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160 PHE:CE1
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161 PHE:CD1
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162 PHE:CG
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163 TYR:N
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164 TYR:C
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165 TYR:CD2
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166 TYR:CE2
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167 TYR:CE1
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168 TYR:CD1
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169 TYR:CG
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170 TYR:CZ
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171 GLU:N
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172 GLU:C
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173 GLU:CD
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174 ASP:N
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175 ASP:C
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176 ASP:CG
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177 LYS:N
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178 LYS:C
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179 LYN:N
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180 LYN:C
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181 PRO:C
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182 PRO:N
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183 CYS:N
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184 CYS:C
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185 CYM:N
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186 CYM:C
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187 CYS-S:N
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188 CYS-S:C
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189 MET:N
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190 MET:C
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191 ACE:C
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192 NME:N
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193 ASH:N
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194 ASH:C
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195 ASH:CG
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196 GLH:N
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197 GLH:C
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198 GLH:CD
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199 ALA-N:C
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200 GLY-N:C
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201 SER-N:C
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202 THR-N:C
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203 LEU-N:C
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204 ILE-N:C
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205 VAL-N:C
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206 ASN-N:C
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207 ASN-N:CG
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decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
418 1.0 ILE:H 0.27190 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
419 1.0 ILE:CA -0.05970 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
420 1.0 ILE:HA 0.08690 H1
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
421 1.0 ILE:CB 0.13030 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
422 1.0 ILE:HB 0.01870 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
423 1.0 ILE:CG2 -0.32040 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
424 1.0 ILE:1HG2 0.08820 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
425 1.0 ILE:2HG2 0.08820 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
426 1.0 ILE:3HG2 0.08820 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
427 1.0 ILE:CG1 -0.04300 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
428 1.0 ILE:1HG1 0.02360 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
429 1.0 ILE:2HG1 0.02360 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
430 1.0 ILE:CD1 -0.06600 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
431 1.0 ILE:1HD1 0.01860 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
432 1.0 ILE:2HD1 0.01860 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
433 1.0 ILE:3HD1 0.01860 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
434 1.0 ILE:C 0.59730 C
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
435 1.0 ILE:O -0.56790 O
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
436 1.0 VAL:N -0.41570 N
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
437 1.0 VAL:H 0.27190 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
438 1.0 VAL:CA -0.08750 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
439 1.0 VAL:HA 0.09690 H1
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
440 1.0 VAL:CB 0.29850 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
441 1.0 VAL:HB -0.02970 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
442 1.0 VAL:CG1 -0.31920 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
443 1.0 VAL:1HG1 0.07910 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
444 1.0 VAL:2HG1 0.07910 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
445 1.0 VAL:3HG1 0.07910 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
446 1.0 VAL:CG2 -0.31920 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
447 1.0 VAL:1HG2 0.07910 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
448 1.0 VAL:2HG2 0.07910 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
449 1.0 VAL:3HG2 0.07910 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
450 1.0 VAL:C 0.59730 C
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
451 1.0 VAL:O -0.56790 O
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
452 1.0 ASN:N -0.41570 N
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
453 1.0 ASN:H 0.27190 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
454 1.0 ASN:CA 0.01430 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
455 1.0 ASN:HA 0.10480 H1
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
456 1.0 ASN:CB -0.20410 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
457 1.0 ASN:1HB 0.07970 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
458 1.0 ASN:2HB 0.07970 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
459 1.0 ASN:CG 0.71300 C
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
460 1.0 ASN:OD1 -0.59310 O
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
461 1.0 ASN:ND2 -0.91910 N
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
462 1.0 ASN:1HD2 0.41960 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
463 1.0 ASN:2HD2 0.41960 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
464 1.0 ASN:C 0.59730 C
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
465 1.0 ASN:O -0.56790 O
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
466 1.0 GLN:N -0.41570 N
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
467 1.0 GLN:H 0.27190 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
468 1.0 GLN:CA -0.00310 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
469 1.0 GLN:HA 0.08500 H1
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
470 1.0 GLN:CB -0.00360 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
471 1.0 GLN:1HB 0.01710 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
472 1.0 GLN:2HB 0.01710 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
473 1.0 GLN:CG -0.06450 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
474 1.0 GLN:1HG 0.03520 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
475 1.0 GLN:2HG 0.03520 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
476 1.0 GLN:CD 0.69510 C
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
477 1.0 GLN:OE1 -0.60860 O
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
478 1.0 GLN:NE2 -0.94070 N
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
479 1.0 GLN:1HE2 0.42510 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
480 1.0 GLN:2HE2 0.42510 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
481 1.0 GLN:C 0.59730 C
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
482 1.0 GLN:O -0.56790 O
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
483 1.0 ARG:N -0.34790 N
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
484 1.0 ARG:H 0.27470 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
485 1.0 ARG:CA -0.26370 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
486 1.0 ARG:HA 0.15600 H1
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
487 1.0 ARG:CB -0.00070 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
488 1.0 ARG:1HB 0.03270 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
489 1.0 ARG:2HB 0.03270 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
490 1.0 ARG:CG 0.03900 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
491 1.0 ARG:1HG 0.02850 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
492 1.0 ARG:2HG 0.02850 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
493 1.0 ARG:CD 0.04860 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
494 1.0 ARG:1HD 0.06870 H1
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
495 1.0 ARG:2HD 0.06870 H1
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
496 1.0 ARG:NE -0.52950 N2
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
497 1.0 ARG:HE 0.34560 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
498 1.0 ARG:CZ 0.80760 CA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
499 1.0 ARG:NH1 -0.86270 N2
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
500 1.0 ARG:1HH1 0.44780 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
501 1.0 ARG:2HH1 0.44780 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
502 1.0 ARG:NH2 -0.86270 N2
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
503 1.0 ARG:1HH2 0.44780 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
504 1.0 ARG:2HH2 0.44780 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
505 1.0 ARG:C 0.73410 C
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
506 1.0 ARG:O -0.58940 O
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
507 1.0 HIS:N -0.34790 N
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
508 1.0 HIS:H 0.27470 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
509 1.0 HIS:CA -0.13540 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
510 1.0 HIS:HA 0.12120 H1
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
511 1.0 HIS:CB -0.04140 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
512 1.0 HIS:1HB 0.08100 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
513 1.0 HIS:2HB 0.08100 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
514 1.0 HIS:CG -0.00120 CC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
515 1.0 HIS:ND1 -0.15130 NA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
516 1.0 HIS:HD1 0.38660 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
517 1.0 HIS:CE1 -0.01700 CR
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
518 1.0 HIS:HE1 0.26810 H5
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
519 1.0 HIS:NE2 -0.17180 NA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
520 1.0 HIS:CD2 -0.11410 CW
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
521 1.0 HIS:HD2 0.23170 H4
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
522 1.0 HIS:C 0.73410 C
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
523 1.0 HIS:O -0.58940 O
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
524 1.0 HIS:N -0.34790 N
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
525 1.0 HIS:H 0.27470 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
526 1.0 HIS:CA -0.13540 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
527 1.0 HIS:HA 0.12120 H1
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
528 1.0 HIS:CB -0.04140 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
529 1.0 HIS:1HB 0.08100 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
530 1.0 HIS:2HB 0.08100 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
531 1.0 HIS:CG -0.00120 CC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
532 1.0 HIS:ND1 -0.15130 NA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
533 1.0 HIS:CE1 -0.01700 CR
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
534 1.0 HIS:HE1 0.26810 H5
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
535 1.0 HIS:NE2 -0.17180 NA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
536 1.0 HIS:HE2 0.39110 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
537 1.0 HIS:CD2 -0.11410 CW
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
538 1.0 HIS:HD2 0.23170 H4
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
539 1.0 HIS:C 0.73410 C
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
540 1.0 HIS:O -0.58940 O
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
541 1.0 HIS:N -0.34790 N
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
542 1.0 HIS:H 0.27470 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
543 1.0 HIS:CA -0.13540 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
544 1.0 HIS:HA 0.12120 H1
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
545 1.0 HIS:CB -0.04140 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
546 1.0 HIS:1HB 0.08100 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
547 1.0 HIS:2HB 0.08100 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
548 1.0 HIS:CG -0.00120 CC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
549 1.0 HIS:ND1 -0.15130 NA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
550 1.0 HIS:HD1 0.38660 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
551 1.0 HIS:CE1 -0.01700 CR
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
552 1.0 HIS:HE1 0.26810 H5
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
553 1.0 HIS:NE2 -0.17180 NA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
554 1.0 HIS:HE2 0.39110 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
555 1.0 HIS:CD2 -0.11410 CW
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
556 1.0 HIS:HD2 0.23170 H4
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
557 1.0 HIS:C 0.73410 C
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
558 1.0 HIS:O -0.58940 O
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
559 1.0 TRP:N -0.41570 N
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
560 1.0 TRP:H 0.27190 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
561 1.0 TRP:CA -0.02750 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
562 1.0 TRP:HA 0.11230 H1
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
563 1.0 TRP:CB -0.00500 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
564 1.0 TRP:1HB 0.03390 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
565 1.0 TRP:2HB 0.03390 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
566 1.0 TRP:CG -0.14150 C*
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
567 1.0 TRP:CD1 -0.16380 CW
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
568 1.0 TRP:HD1 0.20620 H4
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
569 1.0 TRP:NE1 -0.34180 NA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
570 1.0 TRP:HE1 0.34120 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
571 1.0 TRP:CE2 0.13800 CN
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
572 1.0 TRP:CZ2 -0.26010 CA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
573 1.0 TRP:HZ2 0.15720 HA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
574 1.0 TRP:CH2 -0.11340 CA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
575 1.0 TRP:HH2 0.14170 HA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
576 1.0 TRP:CZ3 -0.19720 CA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
577 1.0 TRP:HZ3 0.14470 HA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
578 1.0 TRP:CE3 -0.23870 CA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
579 1.0 TRP:HE3 0.17000 HA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
580 1.0 TRP:CD2 0.12430 CB
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
581 1.0 TRP:C 0.59730 C
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
582 1.0 TRP:O -0.56790 O
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
583 1.0 PHE:N -0.41570 N
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
584 1.0 PHE:H 0.27190 H
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
585 1.0 PHE:CA -0.00240 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
586 1.0 PHE:HA 0.09780 H1
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
587 1.0 PHE:CB -0.03430 CT
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
588 1.0 PHE:1HB 0.02950 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
589 1.0 PHE:2HB 0.02950 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
590 1.0 PHE:CG 0.01180 CA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
591 1.0 PHE:CD1 -0.12560 CA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
592 1.0 PHE:HD1 0.13300 HA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
593 1.0 PHE:CE1 -0.17040 CA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
594 1.0 PHE:HE1 0.14300 HA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
595 1.0 PHE:CZ -0.10720 CA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
596 1.0 PHE:HZ 0.12970 HA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
597 1.0 PHE:CE2 -0.17040 CA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
598 1.0 PHE:HE2 0.14300 HA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
599 1.0 PHE:CD2 -0.12560 CA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
600 1.0 PHE:HD2 0.13300 HA
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
601 1.0 PHE:C 0.59730 C
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
602 1.0 PHE:O -0.56790 O
decca54699e3 Uploaded Version 1.1
marcel
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marcel
parents:
diff changeset
1665 1.0 PCA-M:2HG 0.025655 HC
decca54699e3 Uploaded Version 1.1
marcel
parents:
diff changeset
1666 1.0 PCA-M:OXT -0.838268 O