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8
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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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208 ASN-N:ND2
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209 GLN-N:C
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210 GLN-N:CD
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211 GLN-N:NE2
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212 ARG-N:C
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213 ARG-N:CZ
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214 ARG-N:NE
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215 ARG-N:NH1
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216 ARG-N:NH2
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217 HIS-N:C
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218 HIS-N:ND1
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219 HIS-N:CD2
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220 HIS-N:CE1
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221 HIS-N:CG
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222 HIS-N:C
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223 HIS-N:NE2
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224 HIS-N:CD2
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225 HIS-N:CE1
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226 HIS-N:CG
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227 HIS-N:C
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228 HIS-N:ND1
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229 HIS-N:NE2
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230 HIS-N:CD2
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231 HIS-N:CE1
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232 HIS-N:CG
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233 TRP-N:C
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234 TRP-N:NE1
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235 TRP-N:CZ2
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236 TRP-N:CH2
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237 TRP-N:CZ3
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238 TRP-N:CE3
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239 TRP-N:CD1
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240 TRP-N:CG
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241 PHE-N:C
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242 PHE-N:CD2
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243 PHE-N:CE2
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244 PHE-N:CZ
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245 PHE-N:CE1
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246 PHE-N:CD1
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247 PHE-N:CG
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248 TYR-N:C
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249 TYR-N:CD2
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250 TYR-N:CE2
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251 TYR-N:CE1
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252 TYR-N:CD1
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253 TYR-N:CG
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254 TYR-N:CZ
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255 GLU-N:C
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256 GLU-N:CD
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257 ASP-N:C
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258 ASP-N:CG
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259 LYS-N:C
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260 PRO-N:C
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261 CYS-N:C
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262 CYS-NS:C
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263 MET-N:C
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264 ALA-C:N
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265 ALA-C:C
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266 GLY-C:N
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267 GLY-C:C
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268 SER-C:N
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269 SER-C:C
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270 THR-C:N
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271 THR-C:C
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272 LEU-C:N
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273 LEU-C:C
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274 ILE-C:N
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275 ILE-C:C
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276 VAL-C:N
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277 VAL-C:C
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278 ASN-C:N
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279 ASN-C:C
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280 ASN-C:CG
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281 ASN-C:ND2
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282 GLN-C:N
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283 GLN-C:C
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284 GLN-C:CD
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285 GLN-C:NE2
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286 ARG-C:N
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287 ARG-C:C
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288 ARG-C:CZ
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289 ARG-C:NE
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290 ARG-C:NH1
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291 ARG-C:NH2
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292 HIS-C:N
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293 HIS-C:C
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294 HIS-C:ND1
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295 HIS-C:CD2
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296 HIS-C:CE1
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297 HIS-C:CG
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298 HIS-C:N
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299 HIS-C:C
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300 HIS-C:NE2
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301 HIS-C:CD2
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302 HIS-C:CE1
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303 HIS-C:CG
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304 HIS-C:N
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305 HIS-C:C
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306 HIS-C:ND1
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307 HIS-C:NE2
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308 HIS-C:CD2
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309 HIS-C:CE1
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310 HIS-C:CG
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311 TRP-C:N
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312 TRP-C:C
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313 TRP-C:NE1
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314 TRP-C:CZ2
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315 TRP-C:CH2
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316 TRP-C:CZ3
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317 TRP-C:CE3
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318 TRP-C:CD1
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319 TRP-C:CG
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320 PHE-C:N
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321 PHE-C:C
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322 PHE-C:CD2
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323 PHE-C:CE2
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324 PHE-C:CZ
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325 PHE-C:CE1
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326 PHE-C:CD1
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327 PHE-C:CG
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328 TYR-C:N
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329 TYR-C:C
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330 TYR-C:CD2
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331 TYR-C:CE2
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332 TYR-C:CE1
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333 TYR-C:CD1
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334 TYR-C:CG
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335 TYR-C:CZ
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336 GLU-C:N
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337 GLU-C:C
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338 GLU-C:CD
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339 ASP-C:N
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340 ASP-C:C
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341 ASP-C:CG
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342 LYS-C:N
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343 LYS-C:C
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344 PRO-C:C
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345 PRO-C:N
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346 CYS-C:N
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347 CYS-C:C
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348 CYS-CS:N
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349 CYS-CS:C
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350 MET-C:N
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351 MET-C:C
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352
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353 [ChargesAndTypeNames]
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354 ver:version key:name value:q value:type
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355 @unit_q=e0
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356 1.0 ALA:N -0.41570 N
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357 1.0 ALA:H 0.27190 H
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358 1.0 ALA:CA 0.03370 CT
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359 1.0 ALA:HA 0.08230 H1
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360 1.0 ALA:CB -0.18250 CT
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361 1.0 ALA:1HB 0.06030 HC
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362 1.0 ALA:2HB 0.06030 HC
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363 1.0 ALA:3HB 0.06030 HC
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364 1.0 ALA:C 0.59730 C
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365 1.0 ALA:O -0.56790 O
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366 1.0 GLY:N -0.41570 N
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367 1.0 GLY:H 0.27190 H
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368 1.0 GLY:CA -0.02520 CT
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369 1.0 GLY:1HA 0.06980 H1
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370 1.0 GLY:2HA 0.06980 H1
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371 1.0 GLY:C 0.59730 C
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372 1.0 GLY:O -0.56790 O
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373 1.0 SER:N -0.41570 N
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374 1.0 SER:H 0.27190 H
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|
375 1.0 SER:CA -0.02490 CT
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376 1.0 SER:HA 0.08430 H1
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377 1.0 SER:CB 0.21170 CT
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378 1.0 SER:1HB 0.03520 H1
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379 1.0 SER:2HB 0.03520 H1
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|
380 1.0 SER:OG -0.65460 OH
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|
381 1.0 SER:HG 0.42750 HO
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|
|
382 1.0 SER:C 0.59730 C
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383 1.0 SER:O -0.56790 O
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|
384 1.0 THR:N -0.41570 N
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385 1.0 THR:H 0.27190 H
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|
|
386 1.0 THR:CA -0.03890 CT
|
|
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387 1.0 THR:HA 0.10070 H1
|
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388 1.0 THR:CB 0.36540 CT
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389 1.0 THR:HB 0.00430 H1
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390 1.0 THR:CG2 -0.24380 CT
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391 1.0 THR:1HG2 0.06420 HC
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392 1.0 THR:2HG2 0.06420 HC
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393 1.0 THR:3HG2 0.06420 HC
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394 1.0 THR:OG1 -0.67610 OH
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395 1.0 THR:HG1 0.41020 HO
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396 1.0 THR:C 0.59730 C
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397 1.0 THR:O -0.56790 O
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398 1.0 LEU:N -0.41570 N
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399 1.0 LEU:H 0.27190 H
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400 1.0 LEU:CA -0.05180 CT
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401 1.0 LEU:HA 0.09220 H1
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402 1.0 LEU:CB -0.11020 CT
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403 1.0 LEU:1HB 0.04570 HC
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404 1.0 LEU:2HB 0.04570 HC
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405 1.0 LEU:CG 0.35310 CT
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406 1.0 LEU:HG -0.03610 HC
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407 1.0 LEU:CD1 -0.41210 CT
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408 1.0 LEU:1HD1 0.10000 HC
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409 1.0 LEU:2HD1 0.10000 HC
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410 1.0 LEU:3HD1 0.10000 HC
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|
|
411 1.0 LEU:CD2 -0.41210 CT
|
|
|
412 1.0 LEU:1HD2 0.10000 HC
|
|
|
413 1.0 LEU:2HD2 0.10000 HC
|
|
|
414 1.0 LEU:3HD2 0.10000 HC
|
|
|
415 1.0 LEU:C 0.59730 C
|
|
|
416 1.0 LEU:O -0.56790 O
|
|
|
417 1.0 ILE:N -0.41570 N
|
|
|
418 1.0 ILE:H 0.27190 H
|
|
|
419 1.0 ILE:CA -0.05970 CT
|
|
|
420 1.0 ILE:HA 0.08690 H1
|
|
|
421 1.0 ILE:CB 0.13030 CT
|
|
|
422 1.0 ILE:HB 0.01870 HC
|
|
|
423 1.0 ILE:CG2 -0.32040 CT
|
|
|
424 1.0 ILE:1HG2 0.08820 HC
|
|
|
425 1.0 ILE:2HG2 0.08820 HC
|
|
|
426 1.0 ILE:3HG2 0.08820 HC
|
|
|
427 1.0 ILE:CG1 -0.04300 CT
|
|
|
428 1.0 ILE:1HG1 0.02360 HC
|
|
|
429 1.0 ILE:2HG1 0.02360 HC
|
|
|
430 1.0 ILE:CD1 -0.06600 CT
|
|
|
431 1.0 ILE:1HD1 0.01860 HC
|
|
|
432 1.0 ILE:2HD1 0.01860 HC
|
|
|
433 1.0 ILE:3HD1 0.01860 HC
|
|
|
434 1.0 ILE:C 0.59730 C
|
|
|
435 1.0 ILE:O -0.56790 O
|
|
|
436 1.0 VAL:N -0.41570 N
|
|
|
437 1.0 VAL:H 0.27190 H
|
|
|
438 1.0 VAL:CA -0.08750 CT
|
|
|
439 1.0 VAL:HA 0.09690 H1
|
|
|
440 1.0 VAL:CB 0.29850 CT
|
|
|
441 1.0 VAL:HB -0.02970 HC
|
|
|
442 1.0 VAL:CG1 -0.31920 CT
|
|
|
443 1.0 VAL:1HG1 0.07910 HC
|
|
|
444 1.0 VAL:2HG1 0.07910 HC
|
|
|
445 1.0 VAL:3HG1 0.07910 HC
|
|
|
446 1.0 VAL:CG2 -0.31920 CT
|
|
|
447 1.0 VAL:1HG2 0.07910 HC
|
|
|
448 1.0 VAL:2HG2 0.07910 HC
|
|
|
449 1.0 VAL:3HG2 0.07910 HC
|
|
|
450 1.0 VAL:C 0.59730 C
|
|
|
451 1.0 VAL:O -0.56790 O
|
|
|
452 1.0 ASN:N -0.41570 N
|
|
|
453 1.0 ASN:H 0.27190 H
|
|
|
454 1.0 ASN:CA 0.01430 CT
|
|
|
455 1.0 ASN:HA 0.10480 H1
|
|
|
456 1.0 ASN:CB -0.20410 CT
|
|
|
457 1.0 ASN:1HB 0.07970 HC
|
|
|
458 1.0 ASN:2HB 0.07970 HC
|
|
|
459 1.0 ASN:CG 0.71300 C
|
|
|
460 1.0 ASN:OD1 -0.59310 O
|
|
|
461 1.0 ASN:ND2 -0.91910 N
|
|
|
462 1.0 ASN:1HD2 0.41960 H
|
|
|
463 1.0 ASN:2HD2 0.41960 H
|
|
|
464 1.0 ASN:C 0.59730 C
|
|
|
465 1.0 ASN:O -0.56790 O
|
|
|
466 1.0 GLN:N -0.41570 N
|
|
|
467 1.0 GLN:H 0.27190 H
|
|
|
468 1.0 GLN:CA -0.00310 CT
|
|
|
469 1.0 GLN:HA 0.08500 H1
|
|
|
470 1.0 GLN:CB -0.00360 CT
|
|
|
471 1.0 GLN:1HB 0.01710 HC
|
|
|
472 1.0 GLN:2HB 0.01710 HC
|
|
|
473 1.0 GLN:CG -0.06450 CT
|
|
|
474 1.0 GLN:1HG 0.03520 HC
|
|
|
475 1.0 GLN:2HG 0.03520 HC
|
|
|
476 1.0 GLN:CD 0.69510 C
|
|
|
477 1.0 GLN:OE1 -0.60860 O
|
|
|
478 1.0 GLN:NE2 -0.94070 N
|
|
|
479 1.0 GLN:1HE2 0.42510 H
|
|
|
480 1.0 GLN:2HE2 0.42510 H
|
|
|
481 1.0 GLN:C 0.59730 C
|
|
|
482 1.0 GLN:O -0.56790 O
|
|
|
483 1.0 ARG:N -0.34790 N
|
|
|
484 1.0 ARG:H 0.27470 H
|
|
|
485 1.0 ARG:CA -0.26370 CT
|
|
|
486 1.0 ARG:HA 0.15600 H1
|
|
|
487 1.0 ARG:CB -0.00070 CT
|
|
|
488 1.0 ARG:1HB 0.03270 HC
|
|
|
489 1.0 ARG:2HB 0.03270 HC
|
|
|
490 1.0 ARG:CG 0.03900 CT
|
|
|
491 1.0 ARG:1HG 0.02850 HC
|
|
|
492 1.0 ARG:2HG 0.02850 HC
|
|
|
493 1.0 ARG:CD 0.04860 CT
|
|
|
494 1.0 ARG:1HD 0.06870 H1
|
|
|
495 1.0 ARG:2HD 0.06870 H1
|
|
|
496 1.0 ARG:NE -0.52950 N2
|
|
|
497 1.0 ARG:HE 0.34560 H
|
|
|
498 1.0 ARG:CZ 0.80760 CA
|
|
|
499 1.0 ARG:NH1 -0.86270 N2
|
|
|
500 1.0 ARG:1HH1 0.44780 H
|
|
|
501 1.0 ARG:2HH1 0.44780 H
|
|
|
502 1.0 ARG:NH2 -0.86270 N2
|
|
|
503 1.0 ARG:1HH2 0.44780 H
|
|
|
504 1.0 ARG:2HH2 0.44780 H
|
|
|
505 1.0 ARG:C 0.73410 C
|
|
|
506 1.0 ARG:O -0.58940 O
|
|
|
507 1.0 HIS:N -0.34790 N
|
|
|
508 1.0 HIS:H 0.27470 H
|
|
|
509 1.0 HIS:CA -0.13540 CT
|
|
|
510 1.0 HIS:HA 0.12120 H1
|
|
|
511 1.0 HIS:CB -0.04140 CT
|
|
|
512 1.0 HIS:1HB 0.08100 HC
|
|
|
513 1.0 HIS:2HB 0.08100 HC
|
|
|
514 1.0 HIS:CG -0.00120 CC
|
|
|
515 1.0 HIS:ND1 -0.15130 NA
|
|
|
516 1.0 HIS:HD1 0.38660 H
|
|
|
517 1.0 HIS:CE1 -0.01700 CR
|
|
|
518 1.0 HIS:HE1 0.26810 H5
|
|
|
519 1.0 HIS:NE2 -0.17180 NA
|
|
|
520 1.0 HIS:CD2 -0.11410 CW
|
|
|
521 1.0 HIS:HD2 0.23170 H4
|
|
|
522 1.0 HIS:C 0.73410 C
|
|
|
523 1.0 HIS:O -0.58940 O
|
|
|
524 1.0 HIS:N -0.34790 N
|
|
|
525 1.0 HIS:H 0.27470 H
|
|
|
526 1.0 HIS:CA -0.13540 CT
|
|
|
527 1.0 HIS:HA 0.12120 H1
|
|
|
528 1.0 HIS:CB -0.04140 CT
|
|
|
529 1.0 HIS:1HB 0.08100 HC
|
|
|
530 1.0 HIS:2HB 0.08100 HC
|
|
|
531 1.0 HIS:CG -0.00120 CC
|
|
|
532 1.0 HIS:ND1 -0.15130 NA
|
|
|
533 1.0 HIS:CE1 -0.01700 CR
|
|
|
534 1.0 HIS:HE1 0.26810 H5
|
|
|
535 1.0 HIS:NE2 -0.17180 NA
|
|
|
536 1.0 HIS:HE2 0.39110 H
|
|
|
537 1.0 HIS:CD2 -0.11410 CW
|
|
|
538 1.0 HIS:HD2 0.23170 H4
|
|
|
539 1.0 HIS:C 0.73410 C
|
|
|
540 1.0 HIS:O -0.58940 O
|
|
|
541 1.0 HIS:N -0.34790 N
|
|
|
542 1.0 HIS:H 0.27470 H
|
|
|
543 1.0 HIS:CA -0.13540 CT
|
|
|
544 1.0 HIS:HA 0.12120 H1
|
|
|
545 1.0 HIS:CB -0.04140 CT
|
|
|
546 1.0 HIS:1HB 0.08100 HC
|
|
|
547 1.0 HIS:2HB 0.08100 HC
|
|
|
548 1.0 HIS:CG -0.00120 CC
|
|
|
549 1.0 HIS:ND1 -0.15130 NA
|
|
|
550 1.0 HIS:HD1 0.38660 H
|
|
|
551 1.0 HIS:CE1 -0.01700 CR
|
|
|
552 1.0 HIS:HE1 0.26810 H5
|
|
|
553 1.0 HIS:NE2 -0.17180 NA
|
|
|
554 1.0 HIS:HE2 0.39110 H
|
|
|
555 1.0 HIS:CD2 -0.11410 CW
|
|
|
556 1.0 HIS:HD2 0.23170 H4
|
|
|
557 1.0 HIS:C 0.73410 C
|
|
|
558 1.0 HIS:O -0.58940 O
|
|
|
559 1.0 TRP:N -0.41570 N
|
|
|
560 1.0 TRP:H 0.27190 H
|
|
|
561 1.0 TRP:CA -0.02750 CT
|
|
|
562 1.0 TRP:HA 0.11230 H1
|
|
|
563 1.0 TRP:CB -0.00500 CT
|
|
|
564 1.0 TRP:1HB 0.03390 HC
|
|
|
565 1.0 TRP:2HB 0.03390 HC
|
|
|
566 1.0 TRP:CG -0.14150 C*
|
|
|
567 1.0 TRP:CD1 -0.16380 CW
|
|
|
568 1.0 TRP:HD1 0.20620 H4
|
|
|
569 1.0 TRP:NE1 -0.34180 NA
|
|
|
570 1.0 TRP:HE1 0.34120 H
|
|
|
571 1.0 TRP:CE2 0.13800 CN
|
|
|
572 1.0 TRP:CZ2 -0.26010 CA
|
|
|
573 1.0 TRP:HZ2 0.15720 HA
|
|
|
574 1.0 TRP:CH2 -0.11340 CA
|
|
|
575 1.0 TRP:HH2 0.14170 HA
|
|
|
576 1.0 TRP:CZ3 -0.19720 CA
|
|
|
577 1.0 TRP:HZ3 0.14470 HA
|
|
|
578 1.0 TRP:CE3 -0.23870 CA
|
|
|
579 1.0 TRP:HE3 0.17000 HA
|
|
|
580 1.0 TRP:CD2 0.12430 CB
|
|
|
581 1.0 TRP:C 0.59730 C
|
|
|
582 1.0 TRP:O -0.56790 O
|
|
|
583 1.0 PHE:N -0.41570 N
|
|
|
584 1.0 PHE:H 0.27190 H
|
|
|
585 1.0 PHE:CA -0.00240 CT
|
|
|
586 1.0 PHE:HA 0.09780 H1
|
|
|
587 1.0 PHE:CB -0.03430 CT
|
|
|
588 1.0 PHE:1HB 0.02950 HC
|
|
|
589 1.0 PHE:2HB 0.02950 HC
|
|
|
590 1.0 PHE:CG 0.01180 CA
|
|
|
591 1.0 PHE:CD1 -0.12560 CA
|
|
|
592 1.0 PHE:HD1 0.13300 HA
|
|
|
593 1.0 PHE:CE1 -0.17040 CA
|
|
|
594 1.0 PHE:HE1 0.14300 HA
|
|
|
595 1.0 PHE:CZ -0.10720 CA
|
|
|
596 1.0 PHE:HZ 0.12970 HA
|
|
|
597 1.0 PHE:CE2 -0.17040 CA
|
|
|
598 1.0 PHE:HE2 0.14300 HA
|
|
|
599 1.0 PHE:CD2 -0.12560 CA
|
|
|
600 1.0 PHE:HD2 0.13300 HA
|
|
|
601 1.0 PHE:C 0.59730 C
|
|
|
602 1.0 PHE:O -0.56790 O
|
|
|
603 1.0 TYR:N -0.41570 N
|
|
|
604 1.0 TYR:H 0.27190 H
|
|
|
605 1.0 TYR:CA -0.00140 CT
|
|
|
606 1.0 TYR:HA 0.08760 H1
|
|
|
607 1.0 TYR:CB -0.01520 CT
|
|
|
608 1.0 TYR:1HB 0.02950 HC
|
|
|
609 1.0 TYR:2HB 0.02950 HC
|
|
|
610 1.0 TYR:CG -0.00110 CA
|
|
|
611 1.0 TYR:CD1 -0.19060 CA
|
|
|
612 1.0 TYR:HD1 0.16990 HA
|
|
|
613 1.0 TYR:CE1 -0.23410 CA
|
|
|
614 1.0 TYR:HE1 0.16560 HA
|
|
|
615 1.0 TYR:CZ 0.32260 C
|
|
|
616 1.0 TYR:OH -0.55790 OH
|
|
|
617 1.0 TYR:HH 0.39920 HO
|
|
|
618 1.0 TYR:CE2 -0.23410 CA
|
|
|
619 1.0 TYR:HE2 0.16560 HA
|
|
|
620 1.0 TYR:CD2 -0.19060 CA
|
|
|
621 1.0 TYR:HD2 0.16990 HA
|
|
|
622 1.0 TYR:C 0.59730 C
|
|
|
623 1.0 TYR:O -0.56790 O
|
|
|
624 1.0 GLU:N -0.51630 N
|
|
|
625 1.0 GLU:H 0.29360 H
|
|
|
626 1.0 GLU:CA 0.03970 CT
|
|
|
627 1.0 GLU:HA 0.11050 H1
|
|
|
628 1.0 GLU:CB 0.05600 CT
|
|
|
629 1.0 GLU:1HB -0.01730 HC
|
|
|
630 1.0 GLU:2HB -0.01730 HC
|
|
|
631 1.0 GLU:CG 0.01360 CT
|
|
|
632 1.0 GLU:1HG -0.04250 HC
|
|
|
633 1.0 GLU:2HG -0.04250 HC
|
|
|
634 1.0 GLU:CD 0.80540 C
|
|
|
635 1.0 GLU:OE1 -0.81880 O2
|
|
|
636 1.0 GLU:OE2 -0.81880 O2
|
|
|
637 1.0 GLU:C 0.53660 C
|
|
|
638 1.0 GLU:O -0.58190 O
|
|
|
639 1.0 ASP:N -0.51630 N
|
|
|
640 1.0 ASP:H 0.29360 H
|
|
|
641 1.0 ASP:CA 0.03810 CT
|
|
|
642 1.0 ASP:HA 0.08800 H1
|
|
|
643 1.0 ASP:CB -0.03030 CT
|
|
|
644 1.0 ASP:1HB -0.01220 HC
|
|
|
645 1.0 ASP:2HB -0.01220 HC
|
|
|
646 1.0 ASP:CG 0.79940 C
|
|
|
647 1.0 ASP:OD1 -0.80140 O2
|
|
|
648 1.0 ASP:OD2 -0.80140 O2
|
|
|
649 1.0 ASP:C 0.53660 C
|
|
|
650 1.0 ASP:O -0.58190 O
|
|
|
651 1.0 LYS:N -0.34790 N
|
|
|
652 1.0 LYS:H 0.27470 H
|
|
|
653 1.0 LYS:CA -0.24000 CT
|
|
|
654 1.0 LYS:HA 0.14260 H1
|
|
|
655 1.0 LYS:CB -0.00940 CT
|
|
|
656 1.0 LYS:1HB 0.03620 HC
|
|
|
657 1.0 LYS:2HB 0.03620 HC
|
|
|
658 1.0 LYS:CG 0.01870 CT
|
|
|
659 1.0 LYS:1HG 0.01030 HC
|
|
|
660 1.0 LYS:2HG 0.01030 HC
|
|
|
661 1.0 LYS:CD -0.04790 CT
|
|
|
662 1.0 LYS:1HD 0.06210 HC
|
|
|
663 1.0 LYS:2HD 0.06210 HC
|
|
|
664 1.0 LYS:CE -0.01430 CT
|
|
|
665 1.0 LYS:1HE 0.11350 HP
|
|
|
666 1.0 LYS:2HE 0.11350 HP
|
|
|
667 1.0 LYS:NZ -0.38540 N3
|
|
|
668 1.0 LYS:1HZ 0.34000 H
|
|
|
669 1.0 LYS:2HZ 0.34000 H
|
|
|
670 1.0 LYS:3HZ 0.34000 H
|
|
|
671 1.0 LYS:C 0.73410 C
|
|
|
672 1.0 LYS:O -0.58940 O
|
|
|
673 1.0 LYN:N -0.41570 N
|
|
|
674 1.0 LYN:H 0.27190 H
|
|
|
675 1.0 LYN:CA -0.07206 CT
|
|
|
676 1.0 LYN:HA 0.09940 H1
|
|
|
677 1.0 LYN:CB -0.04845 CT
|
|
|
678 1.0 LYN:HB2 0.03400 HC
|
|
|
679 1.0 LYN:HB3 0.03400 HC
|
|
|
680 1.0 LYN:CG 0.06612 CT
|
|
|
681 1.0 LYN:HG2 0.01041 HC
|
|
|
682 1.0 LYN:HG3 0.01041 HC
|
|
|
683 1.0 LYN:CD -0.03768 CT
|
|
|
684 1.0 LYN:HD2 0.01155 HC
|
|
|
685 1.0 LYN:HD3 0.01155 HC
|
|
|
686 1.0 LYN:CE 0.32604 CT
|
|
|
687 1.0 LYN:HE2 -0.03358 HP
|
|
|
688 1.0 LYN:HE3 -0.03358 HP
|
|
|
689 1.0 LYN:NZ -1.03581 N3
|
|
|
690 1.0 LYN:HZ2 0.38604 H
|
|
|
691 1.0 LYN:HZ3 0.38604 H
|
|
|
692 1.0 LYN:C 0.59730 C
|
|
|
693 1.0 LYN:O -0.56790 O
|
|
|
694 1.0 PRO:N -0.25480 N
|
|
|
695 1.0 PRO:CD 0.01920 CT
|
|
|
696 1.0 PRO:1HD 0.03910 H1
|
|
|
697 1.0 PRO:2HD 0.03910 H1
|
|
|
698 1.0 PRO:CG 0.01890 CT
|
|
|
699 1.0 PRO:1HG 0.02130 HC
|
|
|
700 1.0 PRO:2HG 0.02130 HC
|
|
|
701 1.0 PRO:CB -0.00700 CT
|
|
|
702 1.0 PRO:1HB 0.02530 HC
|
|
|
703 1.0 PRO:2HB 0.02530 HC
|
|
|
704 1.0 PRO:CA -0.02660 CT
|
|
|
705 1.0 PRO:HA 0.06410 H1
|
|
|
706 1.0 PRO:C 0.58960 C
|
|
|
707 1.0 PRO:O -0.57480 O
|
|
|
708 1.0 CYS:N -0.41570 N
|
|
|
709 1.0 CYS:H 0.27190 H
|
|
|
710 1.0 CYS:CA 0.02130 CT
|
|
|
711 1.0 CYS:HA 0.11240 H1
|
|
|
712 1.0 CYS:CB -0.12310 CT
|
|
|
713 1.0 CYS:1HB 0.11120 H1
|
|
|
714 1.0 CYS:2HB 0.11120 H1
|
|
|
715 1.0 CYS:SG -0.31190 SH
|
|
|
716 1.0 CYS:HG 0.19330 HS
|
|
|
717 1.0 CYS:C 0.59730 C
|
|
|
718 1.0 CYS:O -0.56790 O
|
|
|
719 1.0 CYM:N -0.46300 N
|
|
|
720 1.0 CYM:HN 0.25200 H
|
|
|
721 1.0 CYM:CA 0.03500 CT
|
|
|
722 1.0 CYM:HA 0.04800 H1
|
|
|
723 1.0 CYM:CB -0.73600 CT
|
|
|
724 1.0 CYM:HB3 0.24400 H1
|
|
|
725 1.0 CYM:HB2 0.24400 H1
|
|
|
726 1.0 CYM:SG -0.73600 SH
|
|
|
727 1.0 CYM:C 0.61600 C
|
|
|
728 1.0 CYM:O -0.50400 O
|
|
|
729 1.0 CYS-S:N -0.41570 N
|
|
|
730 1.0 CYS-S:H 0.27190 H
|
|
|
731 1.0 CYS-S:CA 0.04290 CT
|
|
|
732 1.0 CYS-S:HA 0.07660 H1
|
|
|
733 1.0 CYS-S:CB -0.07900 CT
|
|
|
734 1.0 CYS-S:1HB 0.09100 H1
|
|
|
735 1.0 CYS-S:2HB 0.09100 H1
|
|
|
736 1.0 CYS-S:SG -0.10810 S
|
|
|
737 1.0 CYS-S:C 0.59730 C
|
|
|
738 1.0 CYS-S:O -0.56790 O
|
|
|
739 1.0 MET:N -0.41570 N
|
|
|
740 1.0 MET:H 0.27190 H
|
|
|
741 1.0 MET:CA -0.02370 CT
|
|
|
742 1.0 MET:HA 0.08800 H1
|
|
|
743 1.0 MET:CB 0.03420 CT
|
|
|
744 1.0 MET:1HB 0.02410 HC
|
|
|
745 1.0 MET:2HB 0.02410 HC
|
|
|
746 1.0 MET:CG 0.00180 CT
|
|
|
747 1.0 MET:1HG 0.04400 H1
|
|
|
748 1.0 MET:2HG 0.04400 H1
|
|
|
749 1.0 MET:SD -0.27370 S
|
|
|
750 1.0 MET:CE -0.05360 CT
|
|
|
751 1.0 MET:1HE 0.06840 H1
|
|
|
752 1.0 MET:2HE 0.06840 H1
|
|
|
753 1.0 MET:3HE 0.06840 H1
|
|
|
754 1.0 MET:C 0.59730 C
|
|
|
755 1.0 MET:O -0.56790 O
|
|
|
756 1.0 ACE:1HH3 0.11230 HC
|
|
|
757 1.0 ACE:CH3 -0.36620 CT
|
|
|
758 1.0 ACE:2HH3 0.11230 HC
|
|
|
759 1.0 ACE:3HH3 0.11230 HC
|
|
|
760 1.0 ACE:C 0.59720 C
|
|
|
761 1.0 ACE:O -0.56790 O
|
|
|
762 1.0 HOH:1H 0.41700 HW
|
|
|
763 1.0 HOH:O -0.83400 OW
|
|
|
764 1.0 HOH:2H 0.41700 HW
|
|
|
765 1.0 HOH:H1 0.41700 HW
|
|
|
766 1.0 HOH:O -0.83400 OW
|
|
|
767 1.0 HOH:H2 0.41700 HW
|
|
|
768 1.0 WAT:1H 0.41700 HW
|
|
|
769 1.0 WAT:O -0.83400 OW
|
|
|
770 1.0 WAT:2H 0.41700 HW
|
|
|
771 1.0 ASH:N -0.41570 N
|
|
|
772 1.0 ASH:H 0.27190 H
|
|
|
773 1.0 ASH:CA 0.03410 CT
|
|
|
774 1.0 ASH:HA 0.08640 H1
|
|
|
775 1.0 ASH:CB -0.03160 CT
|
|
|
776 1.0 ASH:HB2 0.04880 HC
|
|
|
777 1.0 ASH:HB3 0.04880 HC
|
|
|
778 1.0 ASH:CG 0.64620 C
|
|
|
779 1.0 ASH:OD1 -0.55540 O
|
|
|
780 1.0 ASH:OD2 -0.63760 OH
|
|
|
781 1.0 ASH:HD2 0.47470 HO
|
|
|
782 1.0 ASH:C 0.59730 C
|
|
|
783 1.0 ASH:O -0.56790 O
|
|
|
784 1.0 GLH:N -0.41570 N
|
|
|
785 1.0 GLH:H 0.27190 H
|
|
|
786 1.0 GLH:CA 0.01450 CT
|
|
|
787 1.0 GLH:HA 0.07790 H1
|
|
|
788 1.0 GLH:CB -0.00710 CT
|
|
|
789 1.0 GLH:HB2 0.02560 HC
|
|
|
790 1.0 GLH:HB3 0.02560 HC
|
|
|
791 1.0 GLH:CG -0.01740 CT
|
|
|
792 1.0 GLH:HG2 0.04300 HC
|
|
|
793 1.0 GLH:HG3 0.04300 HC
|
|
|
794 1.0 GLH:CD 0.68010 C
|
|
|
795 1.0 GLH:OE1 -0.58380 O
|
|
|
796 1.0 GLH:OE2 -0.65110 OH
|
|
|
797 1.0 GLH:HE2 0.46410 HO
|
|
|
798 1.0 GLH:C 0.59730 C
|
|
|
799 1.0 GLH:O -0.56790 O
|
|
|
800 1.0 CIP:NA+ 1.00000 IP
|
|
|
801 1.0 CIM:CL- -1.00000 IM
|
|
|
802 1.0 ALA-N:N 0.14140 N3
|
|
|
803 1.0 ALA-N:1H 0.19970 H
|
|
|
804 1.0 ALA-N:2H 0.19970 H
|
|
|
805 1.0 ALA-N:3H 0.19970 H
|
|
|
806 1.0 ALA-N:CA 0.09620 CT
|
|
|
807 1.0 ALA-N:HA 0.08890 HP
|
|
|
808 1.0 ALA-N:CB -0.05970 CT
|
|
|
809 1.0 ALA-N:1HB 0.03000 HC
|
|
|
810 1.0 ALA-N:2HB 0.03000 HC
|
|
|
811 1.0 ALA-N:3HB 0.03000 HC
|
|
|
812 1.0 ALA-N:C 0.61630 C
|
|
|
813 1.0 ALA-N:O -0.57220 O
|
|
|
814 1.0 GLY-N:N 0.29430 N3
|
|
|
815 1.0 GLY-N:1H 0.16420 H
|
|
|
816 1.0 GLY-N:2H 0.16420 H
|
|
|
817 1.0 GLY-N:3H 0.16420 H
|
|
|
818 1.0 GLY-N:CA -0.01000 CT
|
|
|
819 1.0 GLY-N:1HA 0.08950 HP
|
|
|
820 1.0 GLY-N:2HA 0.08950 HP
|
|
|
821 1.0 GLY-N:C 0.61630 C
|
|
|
822 1.0 GLY-N:O -0.57220 O
|
|
|
823 1.0 SER-N:N 0.18490 N3
|
|
|
824 1.0 SER-N:1H 0.18980 H
|
|
|
825 1.0 SER-N:2H 0.18980 H
|
|
|
826 1.0 SER-N:3H 0.18980 H
|
|
|
827 1.0 SER-N:CA 0.05670 CT
|
|
|
828 1.0 SER-N:HA 0.07820 HP
|
|
|
829 1.0 SER-N:CB 0.25960 CT
|
|
|
830 1.0 SER-N:1HB 0.02730 H1
|
|
|
831 1.0 SER-N:2HB 0.02730 H1
|
|
|
832 1.0 SER-N:OG -0.67140 OH
|
|
|
833 1.0 SER-N:HG 0.42390 HO
|
|
|
834 1.0 SER-N:C 0.61630 C
|
|
|
835 1.0 SER-N:O -0.57220 O
|
|
|
836 1.0 THR-N:N 0.18120 N3
|
|
|
837 1.0 THR-N:1H 0.19340 H
|
|
|
838 1.0 THR-N:2H 0.19340 H
|
|
|
839 1.0 THR-N:3H 0.19340 H
|
|
|
840 1.0 THR-N:CA 0.00340 CT
|
|
|
841 1.0 THR-N:HA 0.10870 HP
|
|
|
842 1.0 THR-N:CB 0.45140 CT
|
|
|
843 1.0 THR-N:HB -0.03230 H1
|
|
|
844 1.0 THR-N:CG2 -0.25540 CT
|
|
|
845 1.0 THR-N:1HG2 0.06270 HC
|
|
|
846 1.0 THR-N:2HG2 0.06270 HC
|
|
|
847 1.0 THR-N:3HG2 0.06270 HC
|
|
|
848 1.0 THR-N:OG1 -0.67640 OH
|
|
|
849 1.0 THR-N:HG1 0.40700 HO
|
|
|
850 1.0 THR-N:C 0.61630 C
|
|
|
851 1.0 THR-N:O -0.57220 O
|
|
|
852 1.0 LEU-N:N 0.10100 N3
|
|
|
853 1.0 LEU-N:1H 0.21480 H
|
|
|
854 1.0 LEU-N:2H 0.21480 H
|
|
|
855 1.0 LEU-N:3H 0.21480 H
|
|
|
856 1.0 LEU-N:CA 0.01040 CT
|
|
|
857 1.0 LEU-N:HA 0.10530 HP
|
|
|
858 1.0 LEU-N:CB -0.02440 CT
|
|
|
859 1.0 LEU-N:1HB 0.02560 HC
|
|
|
860 1.0 LEU-N:2HB 0.02560 HC
|
|
|
861 1.0 LEU-N:CG 0.34210 CT
|
|
|
862 1.0 LEU-N:HG -0.03800 HC
|
|
|
863 1.0 LEU-N:CD1 -0.41060 CT
|
|
|
864 1.0 LEU-N:1HD1 0.09800 HC
|
|
|
865 1.0 LEU-N:2HD1 0.09800 HC
|
|
|
866 1.0 LEU-N:3HD1 0.09800 HC
|
|
|
867 1.0 LEU-N:CD2 -0.41040 CT
|
|
|
868 1.0 LEU-N:1HD2 0.09800 HC
|
|
|
869 1.0 LEU-N:2HD2 0.09800 HC
|
|
|
870 1.0 LEU-N:3HD2 0.09800 HC
|
|
|
871 1.0 LEU-N:C 0.61230 C
|
|
|
872 1.0 LEU-N:O -0.57130 O
|
|
|
873 1.0 ILE-N:N 0.03110 N3
|
|
|
874 1.0 ILE-N:1H 0.23290 H
|
|
|
875 1.0 ILE-N:2H 0.23290 H
|
|
|
876 1.0 ILE-N:3H 0.23290 H
|
|
|
877 1.0 ILE-N:CA 0.02570 CT
|
|
|
878 1.0 ILE-N:HA 0.10310 HP
|
|
|
879 1.0 ILE-N:CB 0.18850 CT
|
|
|
880 1.0 ILE-N:HB 0.02130 HC
|
|
|
881 1.0 ILE-N:CG2 -0.37200 CT
|
|
|
882 1.0 ILE-N:1HG2 0.09470 HC
|
|
|
883 1.0 ILE-N:2HG2 0.09470 HC
|
|
|
884 1.0 ILE-N:3HG2 0.09470 HC
|
|
|
885 1.0 ILE-N:CG1 -0.03870 CT
|
|
|
886 1.0 ILE-N:1HG1 0.02010 HC
|
|
|
887 1.0 ILE-N:2HG1 0.02010 HC
|
|
|
888 1.0 ILE-N:CD1 -0.09080 CT
|
|
|
889 1.0 ILE-N:1HD1 0.02260 HC
|
|
|
890 1.0 ILE-N:2HD1 0.02260 HC
|
|
|
891 1.0 ILE-N:3HD1 0.02260 HC
|
|
|
892 1.0 ILE-N:C 0.61230 C
|
|
|
893 1.0 ILE-N:O -0.57130 O
|
|
|
894 1.0 VAL-N:N 0.05770 N3
|
|
|
895 1.0 VAL-N:1H 0.22720 H
|
|
|
896 1.0 VAL-N:2H 0.22720 H
|
|
|
897 1.0 VAL-N:3H 0.22720 H
|
|
|
898 1.0 VAL-N:CA -0.00540 CT
|
|
|
899 1.0 VAL-N:HA 0.10930 HP
|
|
|
900 1.0 VAL-N:CB 0.31960 CT
|
|
|
901 1.0 VAL-N:HB -0.02210 HC
|
|
|
902 1.0 VAL-N:CG1 -0.31290 CT
|
|
|
903 1.0 VAL-N:1HG1 0.07350 HC
|
|
|
904 1.0 VAL-N:2HG1 0.07350 HC
|
|
|
905 1.0 VAL-N:3HG1 0.07350 HC
|
|
|
906 1.0 VAL-N:CG2 -0.31290 CT
|
|
|
907 1.0 VAL-N:1HG2 0.07350 HC
|
|
|
908 1.0 VAL-N:2HG2 0.07350 HC
|
|
|
909 1.0 VAL-N:3HG2 0.07350 HC
|
|
|
910 1.0 VAL-N:C 0.61630 C
|
|
|
911 1.0 VAL-N:O -0.57220 O
|
|
|
912 1.0 ASN-N:N 0.18010 N3
|
|
|
913 1.0 ASN-N:1H 0.19210 H
|
|
|
914 1.0 ASN-N:2H 0.19210 H
|
|
|
915 1.0 ASN-N:3H 0.19210 H
|
|
|
916 1.0 ASN-N:CA 0.03680 CT
|
|
|
917 1.0 ASN-N:HA 0.12310 HP
|
|
|
918 1.0 ASN-N:CB -0.02830 CT
|
|
|
919 1.0 ASN-N:1HB 0.05150 HC
|
|
|
920 1.0 ASN-N:2HB 0.05150 HC
|
|
|
921 1.0 ASN-N:CG 0.58330 C
|
|
|
922 1.0 ASN-N:OD1 -0.57440 O
|
|
|
923 1.0 ASN-N:ND2 -0.86340 N
|
|
|
924 1.0 ASN-N:1HD2 0.40970 H
|
|
|
925 1.0 ASN-N:2HD2 0.40970 H
|
|
|
926 1.0 ASN-N:C 0.61630 C
|
|
|
927 1.0 ASN-N:O -0.57220 O
|
|
|
928 1.0 GLN-N:N 0.14930 N3
|
|
|
929 1.0 GLN-N:1H 0.19960 H
|
|
|
930 1.0 GLN-N:2H 0.19960 H
|
|
|
931 1.0 GLN-N:3H 0.19960 H
|
|
|
932 1.0 GLN-N:CA 0.05360 CT
|
|
|
933 1.0 GLN-N:HA 0.10150 HP
|
|
|
934 1.0 GLN-N:CB 0.06510 CT
|
|
|
935 1.0 GLN-N:1HB 0.00500 HC
|
|
|
936 1.0 GLN-N:2HB 0.00500 HC
|
|
|
937 1.0 GLN-N:CG -0.09030 CT
|
|
|
938 1.0 GLN-N:1HG 0.03310 HC
|
|
|
939 1.0 GLN-N:2HG 0.03310 HC
|
|
|
940 1.0 GLN-N:CD 0.73540 C
|
|
|
941 1.0 GLN-N:OE1 -0.61330 O
|
|
|
942 1.0 GLN-N:NE2 -1.00310 N
|
|
|
943 1.0 GLN-N:1HE2 0.44290 H
|
|
|
944 1.0 GLN-N:2HE2 0.44290 H
|
|
|
945 1.0 GLN-N:C 0.61230 C
|
|
|
946 1.0 GLN-N:O -0.57130 O
|
|
|
947 1.0 ARG-N:N 0.13050 N3
|
|
|
948 1.0 ARG-N:1H 0.20830 H
|
|
|
949 1.0 ARG-N:2H 0.20830 H
|
|
|
950 1.0 ARG-N:3H 0.20830 H
|
|
|
951 1.0 ARG-N:CA -0.02230 CT
|
|
|
952 1.0 ARG-N:HA 0.12420 HP
|
|
|
953 1.0 ARG-N:CB 0.01180 CT
|
|
|
954 1.0 ARG-N:1HB 0.02260 HC
|
|
|
955 1.0 ARG-N:2HB 0.02260 HC
|
|
|
956 1.0 ARG-N:CG 0.02360 CT
|
|
|
957 1.0 ARG-N:1HG 0.03090 HC
|
|
|
958 1.0 ARG-N:2HG 0.03090 HC
|
|
|
959 1.0 ARG-N:CD 0.09350 CT
|
|
|
960 1.0 ARG-N:1HD 0.05270 H1
|
|
|
961 1.0 ARG-N:2HD 0.05270 H1
|
|
|
962 1.0 ARG-N:NE -0.56500 N2
|
|
|
963 1.0 ARG-N:HE 0.35920 H
|
|
|
964 1.0 ARG-N:CZ 0.82810 CA
|
|
|
965 1.0 ARG-N:NH1 -0.86930 N2
|
|
|
966 1.0 ARG-N:1HH1 0.44940 H
|
|
|
967 1.0 ARG-N:2HH1 0.44940 H
|
|
|
968 1.0 ARG-N:NH2 -0.86930 N2
|
|
|
969 1.0 ARG-N:1HH2 0.44940 H
|
|
|
970 1.0 ARG-N:2HH2 0.44940 H
|
|
|
971 1.0 ARG-N:C 0.72140 C
|
|
|
972 1.0 ARG-N:O -0.60130 O
|
|
|
973 1.0 HIS-N:N 0.25600 N3
|
|
|
974 1.0 HIS-N:1H 0.17040 H
|
|
|
975 1.0 HIS-N:2H 0.17040 H
|
|
|
976 1.0 HIS-N:3H 0.17040 H
|
|
|
977 1.0 HIS-N:CA 0.05810 CT
|
|
|
978 1.0 HIS-N:HA 0.10470 HP
|
|
|
979 1.0 HIS-N:CB 0.04840 CT
|
|
|
980 1.0 HIS-N:1HB 0.05310 HC
|
|
|
981 1.0 HIS-N:2HB 0.05310 HC
|
|
|
982 1.0 HIS-N:CG -0.02360 CC
|
|
|
983 1.0 HIS-N:ND1 -0.15100 NA
|
|
|
984 1.0 HIS-N:HD1 0.38210 H
|
|
|
985 1.0 HIS-N:CE1 -0.00110 CR
|
|
|
986 1.0 HIS-N:HE1 0.26450 H5
|
|
|
987 1.0 HIS-N:NE2 -0.17390 NA
|
|
|
988 1.0 HIS-N:CD2 -0.14330 CW
|
|
|
989 1.0 HIS-N:HD2 0.24950 H4
|
|
|
990 1.0 HIS-N:C 0.72140 C
|
|
|
991 1.0 HIS-N:O -0.60130 O
|
|
|
992 1.0 HIS-N:N 0.25600 N3
|
|
|
993 1.0 HIS-N:1H 0.17040 H
|
|
|
994 1.0 HIS-N:2H 0.17040 H
|
|
|
995 1.0 HIS-N:3H 0.17040 H
|
|
|
996 1.0 HIS-N:CA 0.05810 CT
|
|
|
997 1.0 HIS-N:HA 0.10470 HP
|
|
|
998 1.0 HIS-N:CB 0.04840 CT
|
|
|
999 1.0 HIS-N:1HB 0.05310 HC
|
|
|
1000 1.0 HIS-N:2HB 0.05310 HC
|
|
|
1001 1.0 HIS-N:CG -0.02360 CC
|
|
|
1002 1.0 HIS-N:ND1 -0.15100 NA
|
|
|
1003 1.0 HIS-N:CE1 -0.00110 CR
|
|
|
1004 1.0 HIS-N:HE1 0.26450 H5
|
|
|
1005 1.0 HIS-N:NE2 -0.17390 NA
|
|
|
1006 1.0 HIS-N:HE2 0.39210 H
|
|
|
1007 1.0 HIS-N:CD2 -0.14330 CW
|
|
|
1008 1.0 HIS-N:HD2 0.24950 H4
|
|
|
1009 1.0 HIS-N:C 0.72140 C
|
|
|
1010 1.0 HIS-N:O -0.60130 O
|
|
|
1011 1.0 HIS-N:N 0.25600 N3
|
|
|
1012 1.0 HIS-N:1H 0.17040 H
|
|
|
1013 1.0 HIS-N:2H 0.17040 H
|
|
|
1014 1.0 HIS-N:3H 0.17040 H
|
|
|
1015 1.0 HIS-N:CA 0.05810 CT
|
|
|
1016 1.0 HIS-N:HA 0.10470 HP
|
|
|
1017 1.0 HIS-N:CB 0.04840 CT
|
|
|
1018 1.0 HIS-N:1HB 0.05310 HC
|
|
|
1019 1.0 HIS-N:2HB 0.05310 HC
|
|
|
1020 1.0 HIS-N:CG -0.02360 CC
|
|
|
1021 1.0 HIS-N:ND1 -0.15100 NA
|
|
|
1022 1.0 HIS-N:HD1 0.38210 H
|
|
|
1023 1.0 HIS-N:CE1 -0.00110 CR
|
|
|
1024 1.0 HIS-N:HE1 0.26450 H5
|
|
|
1025 1.0 HIS-N:NE2 -0.17390 NA
|
|
|
1026 1.0 HIS-N:HE2 0.39210 H
|
|
|
1027 1.0 HIS-N:CD2 -0.14330 CW
|
|
|
1028 1.0 HIS-N:HD2 0.24950 H4
|
|
|
1029 1.0 HIS-N:C 0.72140 C
|
|
|
1030 1.0 HIS-N:O -0.60130 O
|
|
|
1031 1.0 TRP-N:N 0.19130 N3
|
|
|
1032 1.0 TRP-N:1H 0.18880 H
|
|
|
1033 1.0 TRP-N:2H 0.18880 H
|
|
|
1034 1.0 TRP-N:3H 0.18880 H
|
|
|
1035 1.0 TRP-N:CA 0.04210 CT
|
|
|
1036 1.0 TRP-N:HA 0.11620 HP
|
|
|
1037 1.0 TRP-N:CB 0.05430 CT
|
|
|
1038 1.0 TRP-N:1HB 0.02220 HC
|
|
|
1039 1.0 TRP-N:2HB 0.02220 HC
|
|
|
1040 1.0 TRP-N:CG -0.16540 C*
|
|
|
1041 1.0 TRP-N:CD1 -0.17880 CW
|
|
|
1042 1.0 TRP-N:HD1 0.21950 H4
|
|
|
1043 1.0 TRP-N:NE1 -0.34440 NA
|
|
|
1044 1.0 TRP-N:HE1 0.34120 H
|
|
|
1045 1.0 TRP-N:CE2 0.15750 CN
|
|
|
1046 1.0 TRP-N:CZ2 -0.27100 CA
|
|
|
1047 1.0 TRP-N:HZ2 0.15890 HA
|
|
|
1048 1.0 TRP-N:CH2 -0.10800 CA
|
|
|
1049 1.0 TRP-N:HH2 0.14110 HA
|
|
|
1050 1.0 TRP-N:CZ3 -0.20340 CA
|
|
|
1051 1.0 TRP-N:HZ3 0.14580 HA
|
|
|
1052 1.0 TRP-N:CE3 -0.22650 CA
|
|
|
1053 1.0 TRP-N:HE3 0.16460 HA
|
|
|
1054 1.0 TRP-N:CD2 0.11320 CB
|
|
|
1055 1.0 TRP-N:C 0.61230 C
|
|
|
1056 1.0 TRP-N:O -0.57130 O
|
|
|
1057 1.0 PHE-N:N 0.17370 N3
|
|
|
1058 1.0 PHE-N:1H 0.19210 H
|
|
|
1059 1.0 PHE-N:2H 0.19210 H
|
|
|
1060 1.0 PHE-N:3H 0.19210 H
|
|
|
1061 1.0 PHE-N:CA 0.07330 CT
|
|
|
1062 1.0 PHE-N:HA 0.10410 HP
|
|
|
1063 1.0 PHE-N:CB 0.03300 CT
|
|
|
1064 1.0 PHE-N:1HB 0.01040 HC
|
|
|
1065 1.0 PHE-N:2HB 0.01040 HC
|
|
|
1066 1.0 PHE-N:CG 0.00310 CA
|
|
|
1067 1.0 PHE-N:CD1 -0.13920 CA
|
|
|
1068 1.0 PHE-N:HD1 0.13740 HA
|
|
|
1069 1.0 PHE-N:CE1 -0.16020 CA
|
|
|
1070 1.0 PHE-N:HE1 0.14330 HA
|
|
|
1071 1.0 PHE-N:CZ -0.12080 CA
|
|
|
1072 1.0 PHE-N:HZ 0.13290 HA
|
|
|
1073 1.0 PHE-N:CE2 -0.16030 CA
|
|
|
1074 1.0 PHE-N:HE2 0.14330 HA
|
|
|
1075 1.0 PHE-N:CD2 -0.13910 CA
|
|
|
1076 1.0 PHE-N:HD2 0.13740 HA
|
|
|
1077 1.0 PHE-N:C 0.61230 C
|
|
|
1078 1.0 PHE-N:O -0.57130 O
|
|
|
1079 1.0 TYR-N:N 0.19400 N3
|
|
|
1080 1.0 TYR-N:1H 0.18730 H
|
|
|
1081 1.0 TYR-N:2H 0.18730 H
|
|
|
1082 1.0 TYR-N:3H 0.18730 H
|
|
|
1083 1.0 TYR-N:CA 0.05700 CT
|
|
|
1084 1.0 TYR-N:HA 0.09830 HP
|
|
|
1085 1.0 TYR-N:CB 0.06590 CT
|
|
|
1086 1.0 TYR-N:1HB 0.01020 HC
|
|
|
1087 1.0 TYR-N:2HB 0.01020 HC
|
|
|
1088 1.0 TYR-N:CG -0.02050 CA
|
|
|
1089 1.0 TYR-N:CD1 -0.20020 CA
|
|
|
1090 1.0 TYR-N:HD1 0.17200 HA
|
|
|
1091 1.0 TYR-N:CE1 -0.22390 CA
|
|
|
1092 1.0 TYR-N:HE1 0.16500 HA
|
|
|
1093 1.0 TYR-N:CZ 0.31390 C
|
|
|
1094 1.0 TYR-N:OH -0.55780 OH
|
|
|
1095 1.0 TYR-N:HH 0.40010 HO
|
|
|
1096 1.0 TYR-N:CE2 -0.22390 CA
|
|
|
1097 1.0 TYR-N:HE2 0.16500 HA
|
|
|
1098 1.0 TYR-N:CD2 -0.20020 CA
|
|
|
1099 1.0 TYR-N:HD2 0.17200 HA
|
|
|
1100 1.0 TYR-N:C 0.61230 C
|
|
|
1101 1.0 TYR-N:O -0.57130 O
|
|
|
1102 1.0 GLU-N:N 0.00170 N3
|
|
|
1103 1.0 GLU-N:1H 0.23910 H
|
|
|
1104 1.0 GLU-N:2H 0.23910 H
|
|
|
1105 1.0 GLU-N:3H 0.23910 H
|
|
|
1106 1.0 GLU-N:CA 0.05880 CT
|
|
|
1107 1.0 GLU-N:HA 0.12020 HP
|
|
|
1108 1.0 GLU-N:CB 0.09090 CT
|
|
|
1109 1.0 GLU-N:1HB -0.02320 HC
|
|
|
1110 1.0 GLU-N:2HB -0.02320 HC
|
|
|
1111 1.0 GLU-N:CG -0.02360 CT
|
|
|
1112 1.0 GLU-N:1HG -0.03150 HC
|
|
|
1113 1.0 GLU-N:2HG -0.03150 HC
|
|
|
1114 1.0 GLU-N:CD 0.80870 C
|
|
|
1115 1.0 GLU-N:OE1 -0.81890 O2
|
|
|
1116 1.0 GLU-N:OE2 -0.81890 O2
|
|
|
1117 1.0 GLU-N:C 0.56210 C
|
|
|
1118 1.0 GLU-N:O -0.58890 O
|
|
|
1119 1.0 ASP-N:N 0.07820 N3
|
|
|
1120 1.0 ASP-N:1H 0.22000 H
|
|
|
1121 1.0 ASP-N:2H 0.22000 H
|
|
|
1122 1.0 ASP-N:3H 0.22000 H
|
|
|
1123 1.0 ASP-N:CA 0.02920 CT
|
|
|
1124 1.0 ASP-N:HA 0.11410 HP
|
|
|
1125 1.0 ASP-N:CB -0.02350 CT
|
|
|
1126 1.0 ASP-N:1HB -0.01690 HC
|
|
|
1127 1.0 ASP-N:2HB -0.01690 HC
|
|
|
1128 1.0 ASP-N:CG 0.81940 C
|
|
|
1129 1.0 ASP-N:OD1 -0.80840 O2
|
|
|
1130 1.0 ASP-N:OD2 -0.80840 O2
|
|
|
1131 1.0 ASP-N:C 0.56210 C
|
|
|
1132 1.0 ASP-N:O -0.58890 O
|
|
|
1133 1.0 LYS-N:N 0.09660 N3
|
|
|
1134 1.0 LYS-N:1H 0.21650 H
|
|
|
1135 1.0 LYS-N:2H 0.21650 H
|
|
|
1136 1.0 LYS-N:3H 0.21650 H
|
|
|
1137 1.0 LYS-N:CA -0.00150 CT
|
|
|
1138 1.0 LYS-N:HA 0.11800 HP
|
|
|
1139 1.0 LYS-N:CB 0.02120 CT
|
|
|
1140 1.0 LYS-N:1HB 0.02830 HC
|
|
|
1141 1.0 LYS-N:2HB 0.02830 HC
|
|
|
1142 1.0 LYS-N:CG -0.00480 CT
|
|
|
1143 1.0 LYS-N:1HG 0.01210 HC
|
|
|
1144 1.0 LYS-N:2HG 0.01210 HC
|
|
|
1145 1.0 LYS-N:CD -0.06080 CT
|
|
|
1146 1.0 LYS-N:1HD 0.06330 HC
|
|
|
1147 1.0 LYS-N:2HD 0.06330 HC
|
|
|
1148 1.0 LYS-N:CE -0.01810 CT
|
|
|
1149 1.0 LYS-N:1HE 0.11710 HP
|
|
|
1150 1.0 LYS-N:2HE 0.11710 HP
|
|
|
1151 1.0 LYS-N:NZ -0.37640 N3
|
|
|
1152 1.0 LYS-N:1HZ 0.33820 H
|
|
|
1153 1.0 LYS-N:2HZ 0.33820 H
|
|
|
1154 1.0 LYS-N:3HZ 0.33820 H
|
|
|
1155 1.0 LYS-N:C 0.72140 C
|
|
|
1156 1.0 LYS-N:O -0.60130 O
|
|
|
1157 1.0 PRO-N:N -0.20200 N3
|
|
|
1158 1.0 PRO-N:1H 0.31200 H
|
|
|
1159 1.0 PRO-N:2H 0.31200 H
|
|
|
1160 1.0 PRO-N:3H 0.31200 H
|
|
|
1161 1.0 PRO-N:CD -0.01200 CT
|
|
|
1162 1.0 PRO-N:1HD 0.10000 HP
|
|
|
1163 1.0 PRO-N:2HD 0.10000 HP
|
|
|
1164 1.0 PRO-N:CG -0.12100 CT
|
|
|
1165 1.0 PRO-N:1HG 0.10000 HC
|
|
|
1166 1.0 PRO-N:2HG 0.10000 HC
|
|
|
1167 1.0 PRO-N:CB -0.11500 CT
|
|
|
1168 1.0 PRO-N:1HB 0.10000 HC
|
|
|
1169 1.0 PRO-N:2HB 0.10000 HC
|
|
|
1170 1.0 PRO-N:CA 0.10000 CT
|
|
|
1171 1.0 PRO-N:HA 0.10000 HP
|
|
|
1172 1.0 PRO-N:C 0.52600 C
|
|
|
1173 1.0 PRO-N:O -0.50000 O
|
|
|
1174 1.0 CYS-N:N 0.13250 N3
|
|
|
1175 1.0 CYS-N:1H 0.20230 H
|
|
|
1176 1.0 CYS-N:2H 0.20230 H
|
|
|
1177 1.0 CYS-N:3H 0.20230 H
|
|
|
1178 1.0 CYS-N:CA 0.09270 CT
|
|
|
1179 1.0 CYS-N:HA 0.14110 HP
|
|
|
1180 1.0 CYS-N:CB -0.11950 CT
|
|
|
1181 1.0 CYS-N:1HB 0.11880 H1
|
|
|
1182 1.0 CYS-N:2HB 0.11880 H1
|
|
|
1183 1.0 CYS-N:SG -0.32980 SH
|
|
|
1184 1.0 CYS-N:HSG 0.19750 HS
|
|
|
1185 1.0 CYS-N:C 0.61230 C
|
|
|
1186 1.0 CYS-N:O -0.57130 O
|
|
|
1187 1.0 CYS-NS:N 0.20690 N3
|
|
|
1188 1.0 CYS-NS:1H 0.18150 H
|
|
|
1189 1.0 CYS-NS:2H 0.18150 H
|
|
|
1190 1.0 CYS-NS:3H 0.18150 H
|
|
|
1191 1.0 CYS-NS:CA 0.10550 CT
|
|
|
1192 1.0 CYS-NS:HA 0.09220 HP
|
|
|
1193 1.0 CYS-NS:CB -0.02770 CT
|
|
|
1194 1.0 CYS-NS:1HB 0.06800 H1
|
|
|
1195 1.0 CYS-NS:2HB 0.06800 H1
|
|
|
1196 1.0 CYS-NS:SG -0.09840 S
|
|
|
1197 1.0 CYS-NS:C 0.61230 C
|
|
|
1198 1.0 CYS-NS:O -0.57130 O
|
|
|
1199 1.0 MET-N:N 0.15920 N3
|
|
|
1200 1.0 MET-N:1H 0.19840 H
|
|
|
1201 1.0 MET-N:2H 0.19840 H
|
|
|
1202 1.0 MET-N:3H 0.19840 H
|
|
|
1203 1.0 MET-N:CA 0.02210 CT
|
|
|
1204 1.0 MET-N:HA 0.11160 HP
|
|
|
1205 1.0 MET-N:CB 0.08650 CT
|
|
|
1206 1.0 MET-N:1HB 0.01250 HC
|
|
|
1207 1.0 MET-N:2HB 0.01250 HC
|
|
|
1208 1.0 MET-N:CG 0.03340 CT
|
|
|
1209 1.0 MET-N:1HG 0.02920 H1
|
|
|
1210 1.0 MET-N:2HG 0.02920 H1
|
|
|
1211 1.0 MET-N:SD -0.27740 S
|
|
|
1212 1.0 MET-N:CE -0.03410 CT
|
|
|
1213 1.0 MET-N:1HE 0.05970 H1
|
|
|
1214 1.0 MET-N:2HE 0.05970 H1
|
|
|
1215 1.0 MET-N:3HE 0.05970 H1
|
|
|
1216 1.0 MET-N:C 0.61230 C
|
|
|
1217 1.0 MET-N:O -0.57130 O
|
|
|
1218 1.0 ALA-C:N -0.38210 N
|
|
|
1219 1.0 ALA-C:H 0.26810 H
|
|
|
1220 1.0 ALA-C:CA -0.17470 CT
|
|
|
1221 1.0 ALA-C:HA 0.10670 H1
|
|
|
1222 1.0 ALA-C:CB -0.20930 CT
|
|
|
1223 1.0 ALA-C:1HB 0.07640 HC
|
|
|
1224 1.0 ALA-C:2HB 0.07640 HC
|
|
|
1225 1.0 ALA-C:3HB 0.07640 HC
|
|
|
1226 1.0 ALA-C:C 0.77310 C
|
|
|
1227 1.0 ALA-C:O -0.80550 O2
|
|
|
1228 1.0 ALA-C:OXT -0.80550 O2
|
|
|
1229 1.0 GLY-C:N -0.38210 N
|
|
|
1230 1.0 GLY-C:H 0.26810 H
|
|
|
1231 1.0 GLY-C:CA -0.24930 CT
|
|
|
1232 1.0 GLY-C:1HA 0.10560 H1
|
|
|
1233 1.0 GLY-C:2HA 0.10560 H1
|
|
|
1234 1.0 GLY-C:C 0.72310 C
|
|
|
1235 1.0 GLY-C:O -0.78550 O2
|
|
|
1236 1.0 GLY-C:OXT -0.78550 O2
|
|
|
1237 1.0 SER-C:N -0.38210 N
|
|
|
1238 1.0 SER-C:H 0.26810 H
|
|
|
1239 1.0 SER-C:CA -0.27220 CT
|
|
|
1240 1.0 SER-C:HA 0.13040 H1
|
|
|
1241 1.0 SER-C:CB 0.11230 CT
|
|
|
1242 1.0 SER-C:1HB 0.08130 H1
|
|
|
1243 1.0 SER-C:2HB 0.08130 H1
|
|
|
1244 1.0 SER-C:OG -0.65140 OH
|
|
|
1245 1.0 SER-C:HG 0.44740 HO
|
|
|
1246 1.0 SER-C:C 0.81130 C
|
|
|
1247 1.0 SER-C:O -0.81320 O2
|
|
|
1248 1.0 SER-C:OXT -0.81320 O2
|
|
|
1249 1.0 THR-C:N -0.38210 N
|
|
|
1250 1.0 THR-C:H 0.26810 H
|
|
|
1251 1.0 THR-C:CA -0.24200 CT
|
|
|
1252 1.0 THR-C:HA 0.12070 H1
|
|
|
1253 1.0 THR-C:CB 0.30250 CT
|
|
|
1254 1.0 THR-C:HB 0.00780 H1
|
|
|
1255 1.0 THR-C:CG2 -0.18530 CT
|
|
|
1256 1.0 THR-C:1HG2 0.05860 HC
|
|
|
1257 1.0 THR-C:2HG2 0.05860 HC
|
|
|
1258 1.0 THR-C:3HG2 0.05860 HC
|
|
|
1259 1.0 THR-C:OG1 -0.64960 OH
|
|
|
1260 1.0 THR-C:HG1 0.41190 HO
|
|
|
1261 1.0 THR-C:C 0.78100 C
|
|
|
1262 1.0 THR-C:O -0.80440 O2
|
|
|
1263 1.0 THR-C:OXT -0.80440 O2
|
|
|
1264 1.0 LEU-C:N -0.38210 N
|
|
|
1265 1.0 LEU-C:H 0.26810 H
|
|
|
1266 1.0 LEU-C:CA -0.28470 CT
|
|
|
1267 1.0 LEU-C:HA 0.13460 H1
|
|
|
1268 1.0 LEU-C:CB -0.24690 CT
|
|
|
1269 1.0 LEU-C:1HB 0.09740 HC
|
|
|
1270 1.0 LEU-C:2HB 0.09740 HC
|
|
|
1271 1.0 LEU-C:CG 0.37060 CT
|
|
|
1272 1.0 LEU-C:HG -0.03740 HC
|
|
|
1273 1.0 LEU-C:CD1 -0.41630 CT
|
|
|
1274 1.0 LEU-C:1HD1 0.10380 HC
|
|
|
1275 1.0 LEU-C:2HD1 0.10380 HC
|
|
|
1276 1.0 LEU-C:3HD1 0.10380 HC
|
|
|
1277 1.0 LEU-C:CD2 -0.41630 CT
|
|
|
1278 1.0 LEU-C:1HD2 0.10380 HC
|
|
|
1279 1.0 LEU-C:2HD2 0.10380 HC
|
|
|
1280 1.0 LEU-C:3HD2 0.10380 HC
|
|
|
1281 1.0 LEU-C:C 0.83260 C
|
|
|
1282 1.0 LEU-C:O -0.81990 O2
|
|
|
1283 1.0 LEU-C:OXT -0.81990 O2
|
|
|
1284 1.0 ILE-C:N -0.38210 N
|
|
|
1285 1.0 ILE-C:H 0.26810 H
|
|
|
1286 1.0 ILE-C:CA -0.31000 CT
|
|
|
1287 1.0 ILE-C:HA 0.13750 H1
|
|
|
1288 1.0 ILE-C:CB 0.03630 CT
|
|
|
1289 1.0 ILE-C:HB 0.07660 HC
|
|
|
1290 1.0 ILE-C:CG2 -0.34980 CT
|
|
|
1291 1.0 ILE-C:1HG2 0.10210 HC
|
|
|
1292 1.0 ILE-C:2HG2 0.10210 HC
|
|
|
1293 1.0 ILE-C:3HG2 0.10210 HC
|
|
|
1294 1.0 ILE-C:CG1 -0.03230 CT
|
|
|
1295 1.0 ILE-C:1HG1 0.03210 HC
|
|
|
1296 1.0 ILE-C:2HG1 0.03210 HC
|
|
|
1297 1.0 ILE-C:CD1 -0.06990 CT
|
|
|
1298 1.0 ILE-C:1HD1 0.01960 HC
|
|
|
1299 1.0 ILE-C:2HD1 0.01960 HC
|
|
|
1300 1.0 ILE-C:3HD1 0.01960 HC
|
|
|
1301 1.0 ILE-C:C 0.83430 C
|
|
|
1302 1.0 ILE-C:O -0.81900 O2
|
|
|
1303 1.0 ILE-C:OXT -0.81900 O2
|
|
|
1304 1.0 NME-C:N -0.41570 N
|
|
|
1305 1.0 NME-C:H 0.27190 H
|
|
|
1306 1.0 NME-C:CH3 -0.14900 CT
|
|
|
1307 1.0 NME-C:1HH3 0.09760 H1
|
|
|
1308 1.0 NME-C:2HH3 0.09760 H1
|
|
|
1309 1.0 NME-C:3HH3 0.09760 H1
|
|
|
1310 1.0 VAL-C:N -0.38210 N
|
|
|
1311 1.0 VAL-C:H 0.26810 H
|
|
|
1312 1.0 VAL-C:CA -0.34380 CT
|
|
|
1313 1.0 VAL-C:HA 0.14380 H1
|
|
|
1314 1.0 VAL-C:CB 0.19400 CT
|
|
|
1315 1.0 VAL-C:HB 0.03080 HC
|
|
|
1316 1.0 VAL-C:CG1 -0.30640 CT
|
|
|
1317 1.0 VAL-C:1HG1 0.08360 HC
|
|
|
1318 1.0 VAL-C:2HG1 0.08360 HC
|
|
|
1319 1.0 VAL-C:3HG1 0.08360 HC
|
|
|
1320 1.0 VAL-C:CG2 -0.30640 CT
|
|
|
1321 1.0 VAL-C:1HG2 0.08360 HC
|
|
|
1322 1.0 VAL-C:2HG2 0.08360 HC
|
|
|
1323 1.0 VAL-C:3HG2 0.08360 HC
|
|
|
1324 1.0 VAL-C:C 0.83500 C
|
|
|
1325 1.0 VAL-C:O -0.81730 O2
|
|
|
1326 1.0 VAL-C:OXT -0.81730 O2
|
|
|
1327 1.0 ASN-C:N -0.38210 N
|
|
|
1328 1.0 ASN-C:H 0.26810 H
|
|
|
1329 1.0 ASN-C:CA -0.20800 CT
|
|
|
1330 1.0 ASN-C:HA 0.13580 H1
|
|
|
1331 1.0 ASN-C:CB -0.22990 CT
|
|
|
1332 1.0 ASN-C:1HB 0.10230 HC
|
|
|
1333 1.0 ASN-C:2HB 0.10230 HC
|
|
|
1334 1.0 ASN-C:CG 0.71530 C
|
|
|
1335 1.0 ASN-C:OD1 -0.60100 O
|
|
|
1336 1.0 ASN-C:ND2 -0.90840 N
|
|
|
1337 1.0 ASN-C:1HD2 0.41500 H
|
|
|
1338 1.0 ASN-C:2HD2 0.41500 H
|
|
|
1339 1.0 ASN-C:C 0.80500 C
|
|
|
1340 1.0 ASN-C:O -0.81470 O2
|
|
|
1341 1.0 ASN-C:OXT -0.81470 O2
|
|
|
1342 1.0 GLN-C:N -0.38210 N
|
|
|
1343 1.0 GLN-C:H 0.26810 H
|
|
|
1344 1.0 GLN-C:CA -0.22480 CT
|
|
|
1345 1.0 GLN-C:HA 0.12320 H1
|
|
|
1346 1.0 GLN-C:CB -0.06640 CT
|
|
|
1347 1.0 GLN-C:1HB 0.04520 HC
|
|
|
1348 1.0 GLN-C:2HB 0.04520 HC
|
|
|
1349 1.0 GLN-C:CG -0.02100 CT
|
|
|
1350 1.0 GLN-C:1HG 0.02030 HC
|
|
|
1351 1.0 GLN-C:2HG 0.02030 HC
|
|
|
1352 1.0 GLN-C:CD 0.70930 C
|
|
|
1353 1.0 GLN-C:OE1 -0.60980 O
|
|
|
1354 1.0 GLN-C:NE2 -0.95740 N
|
|
|
1355 1.0 GLN-C:1HE2 0.43040 H
|
|
|
1356 1.0 GLN-C:2HE2 0.43040 H
|
|
|
1357 1.0 GLN-C:C 0.77750 C
|
|
|
1358 1.0 GLN-C:O -0.80420 O2
|
|
|
1359 1.0 GLN-C:OXT -0.80420 O2
|
|
|
1360 1.0 ARG-C:N -0.34810 N
|
|
|
1361 1.0 ARG-C:H 0.27640 H
|
|
|
1362 1.0 ARG-C:CA -0.30680 CT
|
|
|
1363 1.0 ARG-C:HA 0.14470 H1
|
|
|
1364 1.0 ARG-C:CB -0.03740 CT
|
|
|
1365 1.0 ARG-C:1HB 0.03710 HC
|
|
|
1366 1.0 ARG-C:2HB 0.03710 HC
|
|
|
1367 1.0 ARG-C:CG 0.07440 CT
|
|
|
1368 1.0 ARG-C:1HG 0.01850 HC
|
|
|
1369 1.0 ARG-C:2HG 0.01850 HC
|
|
|
1370 1.0 ARG-C:CD 0.11140 CT
|
|
|
1371 1.0 ARG-C:1HD 0.04680 H1
|
|
|
1372 1.0 ARG-C:2HD 0.04680 H1
|
|
|
1373 1.0 ARG-C:NE -0.55640 N2
|
|
|
1374 1.0 ARG-C:HE 0.34790 H
|
|
|
1375 1.0 ARG-C:CZ 0.83680 CA
|
|
|
1376 1.0 ARG-C:NH1 -0.87370 N2
|
|
|
1377 1.0 ARG-C:1HH1 0.44930 H
|
|
|
1378 1.0 ARG-C:2HH1 0.44930 H
|
|
|
1379 1.0 ARG-C:NH2 -0.87370 N2
|
|
|
1380 1.0 ARG-C:1HH2 0.44930 H
|
|
|
1381 1.0 ARG-C:2HH2 0.44930 H
|
|
|
1382 1.0 ARG-C:C 0.85570 C
|
|
|
1383 1.0 ARG-C:O -0.82660 O2
|
|
|
1384 1.0 ARG-C:OXT -0.82660 O2
|
|
|
1385 1.0 HIS-C:N -0.34810 N
|
|
|
1386 1.0 HIS-C:H 0.27640 H
|
|
|
1387 1.0 HIS-C:CA -0.14450 CT
|
|
|
1388 1.0 HIS-C:HA 0.11150 H1
|
|
|
1389 1.0 HIS-C:CB -0.08000 CT
|
|
|
1390 1.0 HIS-C:1HB 0.08680 HC
|
|
|
1391 1.0 HIS-C:2HB 0.08680 HC
|
|
|
1392 1.0 HIS-C:CG 0.02980 CC
|
|
|
1393 1.0 HIS-C:ND1 -0.15010 NA
|
|
|
1394 1.0 HIS-C:HD1 0.38830 H
|
|
|
1395 1.0 HIS-C:CE1 -0.02510 CR
|
|
|
1396 1.0 HIS-C:HE1 0.26940 H5
|
|
|
1397 1.0 HIS-C:NE2 -0.16830 NA
|
|
|
1398 1.0 HIS-C:CD2 -0.12560 CW
|
|
|
1399 1.0 HIS-C:HD2 0.23360 H4
|
|
|
1400 1.0 HIS-C:C 0.80320 C
|
|
|
1401 1.0 HIS-C:O -0.81770 O2
|
|
|
1402 1.0 HIS-C:OXT -0.81770 O2
|
|
|
1403 1.0 HIS-C:N -0.34810 N
|
|
|
1404 1.0 HIS-C:H 0.27640 H
|
|
|
1405 1.0 HIS-C:CA -0.14450 CT
|
|
|
1406 1.0 HIS-C:HA 0.11150 H1
|
|
|
1407 1.0 HIS-C:CB -0.08000 CT
|
|
|
1408 1.0 HIS-C:1HB 0.08680 HC
|
|
|
1409 1.0 HIS-C:2HB 0.08680 HC
|
|
|
1410 1.0 HIS-C:CG 0.02980 CC
|
|
|
1411 1.0 HIS-C:ND1 -0.15010 NA
|
|
|
1412 1.0 HIS-C:CE1 -0.02510 CR
|
|
|
1413 1.0 HIS-C:HE1 0.26940 H5
|
|
|
1414 1.0 HIS-C:NE2 -0.16830 NA
|
|
|
1415 1.0 HIS-C:HE2 0.39130 H
|
|
|
1416 1.0 HIS-C:CD2 -0.12560 CW
|
|
|
1417 1.0 HIS-C:HD2 0.23360 H4
|
|
|
1418 1.0 HIS-C:C 0.80320 C
|
|
|
1419 1.0 HIS-C:O -0.81770 O2
|
|
|
1420 1.0 HIS-C:OXT -0.81770 O2
|
|
|
1421 1.0 HIS-C:N -0.34810 N
|
|
|
1422 1.0 HIS-C:H 0.27640 H
|
|
|
1423 1.0 HIS-C:CA -0.14450 CT
|
|
|
1424 1.0 HIS-C:HA 0.11150 H1
|
|
|
1425 1.0 HIS-C:CB -0.08000 CT
|
|
|
1426 1.0 HIS-C:1HB 0.08680 HC
|
|
|
1427 1.0 HIS-C:2HB 0.08680 HC
|
|
|
1428 1.0 HIS-C:CG 0.02980 CC
|
|
|
1429 1.0 HIS-C:ND1 -0.15010 NA
|
|
|
1430 1.0 HIS-C:HD1 0.38830 H
|
|
|
1431 1.0 HIS-C:CE1 -0.02510 CR
|
|
|
1432 1.0 HIS-C:HE1 0.26940 H5
|
|
|
1433 1.0 HIS-C:NE2 -0.16830 NA
|
|
|
1434 1.0 HIS-C:HE2 0.39130 H
|
|
|
1435 1.0 HIS-C:CD2 -0.12560 CW
|
|
|
1436 1.0 HIS-C:HD2 0.23360 H4
|
|
|
1437 1.0 HIS-C:C 0.80320 C
|
|
|
1438 1.0 HIS-C:O -0.81770 O2
|
|
|
1439 1.0 HIS-C:OXT -0.81770 O2
|
|
|
1440 1.0 TRP-C:N -0.38210 N
|
|
|
1441 1.0 TRP-C:H 0.26810 H
|
|
|
1442 1.0 TRP-C:CA -0.20840 CT
|
|
|
1443 1.0 TRP-C:HA 0.12720 H1
|
|
|
1444 1.0 TRP-C:CB -0.07420 CT
|
|
|
1445 1.0 TRP-C:1HB 0.04970 HC
|
|
|
1446 1.0 TRP-C:2HB 0.04970 HC
|
|
|
1447 1.0 TRP-C:CG -0.07960 C*
|
|
|
1448 1.0 TRP-C:CD1 -0.18080 CW
|
|
|
1449 1.0 TRP-C:HD1 0.20430 H4
|
|
|
1450 1.0 TRP-C:NE1 -0.33160 NA
|
|
|
1451 1.0 TRP-C:HE1 0.34130 H
|
|
|
1452 1.0 TRP-C:CE2 0.12220 CN
|
|
|
1453 1.0 TRP-C:CZ2 -0.25940 CA
|
|
|
1454 1.0 TRP-C:HZ2 0.15670 HA
|
|
|
1455 1.0 TRP-C:CH2 -0.10200 CA
|
|
|
1456 1.0 TRP-C:HH2 0.14010 HA
|
|
|
1457 1.0 TRP-C:CZ3 -0.22870 CA
|
|
|
1458 1.0 TRP-C:HZ3 0.15070 HA
|
|
|
1459 1.0 TRP-C:CE3 -0.18370 CA
|
|
|
1460 1.0 TRP-C:HE3 0.14910 HA
|
|
|
1461 1.0 TRP-C:CD2 0.10780 CB
|
|
|
1462 1.0 TRP-C:C 0.76580 C
|
|
|
1463 1.0 TRP-C:O -0.80110 O2
|
|
|
1464 1.0 TRP-C:OXT -0.80110 O2
|
|
|
1465 1.0 PHE-C:N -0.38210 N
|
|
|
1466 1.0 PHE-C:H 0.26810 H
|
|
|
1467 1.0 PHE-C:CA -0.18250 CT
|
|
|
1468 1.0 PHE-C:HA 0.10980 H1
|
|
|
1469 1.0 PHE-C:CB -0.09590 CT
|
|
|
1470 1.0 PHE-C:1HB 0.04430 HC
|
|
|
1471 1.0 PHE-C:2HB 0.04430 HC
|
|
|
1472 1.0 PHE-C:CG 0.05520 CA
|
|
|
1473 1.0 PHE-C:CD1 -0.13000 CA
|
|
|
1474 1.0 PHE-C:HD1 0.14080 HA
|
|
|
1475 1.0 PHE-C:CE1 -0.18470 CA
|
|
|
1476 1.0 PHE-C:HE1 0.14610 HA
|
|
|
1477 1.0 PHE-C:CZ -0.09440 CA
|
|
|
1478 1.0 PHE-C:HZ 0.12800 HA
|
|
|
1479 1.0 PHE-C:CE2 -0.18470 CA
|
|
|
1480 1.0 PHE-C:HE2 0.14610 HA
|
|
|
1481 1.0 PHE-C:CD2 -0.13000 CA
|
|
|
1482 1.0 PHE-C:HD2 0.14080 HA
|
|
|
1483 1.0 PHE-C:C 0.76600 C
|
|
|
1484 1.0 PHE-C:O -0.80260 O2
|
|
|
1485 1.0 PHE-C:OXT -0.80260 O2
|
|
|
1486 1.0 TYR-C:N -0.38210 N
|
|
|
1487 1.0 TYR-C:H 0.26810 H
|
|
|
1488 1.0 TYR-C:CA -0.20150 CT
|
|
|
1489 1.0 TYR-C:HA 0.10920 H1
|
|
|
1490 1.0 TYR-C:CB -0.07520 CT
|
|
|
1491 1.0 TYR-C:1HB 0.04900 HC
|
|
|
1492 1.0 TYR-C:2HB 0.04900 HC
|
|
|
1493 1.0 TYR-C:CG 0.02430 CA
|
|
|
1494 1.0 TYR-C:CD1 -0.19220 CA
|
|
|
1495 1.0 TYR-C:HD1 0.17800 HA
|
|
|
1496 1.0 TYR-C:CE1 -0.24580 CA
|
|
|
1497 1.0 TYR-C:HE1 0.16730 HA
|
|
|
1498 1.0 TYR-C:CZ 0.33950 C
|
|
|
1499 1.0 TYR-C:OH -0.56430 OH
|
|
|
1500 1.0 TYR-C:HH 0.40170 HO
|
|
|
1501 1.0 TYR-C:CE2 -0.24580 CA
|
|
|
1502 1.0 TYR-C:HE2 0.16730 HA
|
|
|
1503 1.0 TYR-C:CD2 -0.19220 CA
|
|
|
1504 1.0 TYR-C:HD2 0.17800 HA
|
|
|
1505 1.0 TYR-C:C 0.78170 C
|
|
|
1506 1.0 TYR-C:O -0.80700 O2
|
|
|
1507 1.0 TYR-C:OXT -0.80700 O2
|
|
|
1508 1.0 GLU-C:N -0.51920 N
|
|
|
1509 1.0 GLU-C:H 0.30550 H
|
|
|
1510 1.0 GLU-C:CA -0.20590 CT
|
|
|
1511 1.0 GLU-C:HA 0.13990 H1
|
|
|
1512 1.0 GLU-C:CB 0.00710 CT
|
|
|
1513 1.0 GLU-C:1HB -0.00780 HC
|
|
|
1514 1.0 GLU-C:2HB -0.00780 HC
|
|
|
1515 1.0 GLU-C:CG 0.06750 CT
|
|
|
1516 1.0 GLU-C:1HG -0.05480 HC
|
|
|
1517 1.0 GLU-C:2HG -0.05480 HC
|
|
|
1518 1.0 GLU-C:CD 0.81830 C
|
|
|
1519 1.0 GLU-C:OE1 -0.82200 O2
|
|
|
1520 1.0 GLU-C:OE2 -0.82200 O2
|
|
|
1521 1.0 GLU-C:C 0.74200 C
|
|
|
1522 1.0 GLU-C:O -0.79300 O2
|
|
|
1523 1.0 GLU-C:OXT -0.79300 O2
|
|
|
1524 1.0 ASP-C:N -0.51920 N
|
|
|
1525 1.0 ASP-C:H 0.30550 H
|
|
|
1526 1.0 ASP-C:CA -0.18170 CT
|
|
|
1527 1.0 ASP-C:HA 0.10460 H1
|
|
|
1528 1.0 ASP-C:CB -0.06770 CT
|
|
|
1529 1.0 ASP-C:1HB -0.02120 HC
|
|
|
1530 1.0 ASP-C:2HB -0.02120 HC
|
|
|
1531 1.0 ASP-C:CG 0.88510 C
|
|
|
1532 1.0 ASP-C:OD1 -0.81620 O2
|
|
|
1533 1.0 ASP-C:OD2 -0.81620 O2
|
|
|
1534 1.0 ASP-C:C 0.72560 C
|
|
|
1535 1.0 ASP-C:O -0.78870 O2
|
|
|
1536 1.0 ASP-C:OXT -0.78870 O2
|
|
|
1537 1.0 LYS-C:N -0.34810 N
|
|
|
1538 1.0 LYS-C:H 0.27640 H
|
|
|
1539 1.0 LYS-C:CA -0.29030 CT
|
|
|
1540 1.0 LYS-C:HA 0.14380 H1
|
|
|
1541 1.0 LYS-C:CB -0.05380 CT
|
|
|
1542 1.0 LYS-C:1HB 0.04820 HC
|
|
|
1543 1.0 LYS-C:2HB 0.04820 HC
|
|
|
1544 1.0 LYS-C:CG 0.02270 CT
|
|
|
1545 1.0 LYS-C:1HG 0.01340 HC
|
|
|
1546 1.0 LYS-C:2HG 0.01340 HC
|
|
|
1547 1.0 LYS-C:CD -0.03920 CT
|
|
|
1548 1.0 LYS-C:1HD 0.06110 HC
|
|
|
1549 1.0 LYS-C:2HD 0.06110 HC
|
|
|
1550 1.0 LYS-C:CE -0.01760 CT
|
|
|
1551 1.0 LYS-C:1HE 0.11210 HP
|
|
|
1552 1.0 LYS-C:2HE 0.11210 HP
|
|
|
1553 1.0 LYS-C:NZ -0.37410 N3
|
|
|
1554 1.0 LYS-C:1HZ 0.33740 H
|
|
|
1555 1.0 LYS-C:2HZ 0.33740 H
|
|
|
1556 1.0 LYS-C:3HZ 0.33740 H
|
|
|
1557 1.0 LYS-C:C 0.84880 C
|
|
|
1558 1.0 LYS-C:O -0.82520 O2
|
|
|
1559 1.0 LYS-C:OXT -0.82520 O2
|
|
|
1560 1.0 PRO-C:N -0.28020 N
|
|
|
1561 1.0 PRO-C:CD 0.04340 CT
|
|
|
1562 1.0 PRO-C:1HD 0.03310 H1
|
|
|
1563 1.0 PRO-C:2HD 0.03310 H1
|
|
|
1564 1.0 PRO-C:CG 0.04660 CT
|
|
|
1565 1.0 PRO-C:1HG 0.01720 HC
|
|
|
1566 1.0 PRO-C:2HG 0.01720 HC
|
|
|
1567 1.0 PRO-C:CB -0.05430 CT
|
|
|
1568 1.0 PRO-C:1HB 0.03810 HC
|
|
|
1569 1.0 PRO-C:2HB 0.03810 HC
|
|
|
1570 1.0 PRO-C:CA -0.13360 CT
|
|
|
1571 1.0 PRO-C:HA 0.07760 H1
|
|
|
1572 1.0 PRO-C:C 0.66310 C
|
|
|
1573 1.0 PRO-C:O -0.76970 O2
|
|
|
1574 1.0 PRO-C:OXT -0.76970 O2
|
|
|
1575 1.0 CYS-C:N -0.38210 N
|
|
|
1576 1.0 CYS-C:H 0.26810 H
|
|
|
1577 1.0 CYS-C:CA -0.16350 CT
|
|
|
1578 1.0 CYS-C:HA 0.13960 H1
|
|
|
1579 1.0 CYS-C:CB -0.19960 CT
|
|
|
1580 1.0 CYS-C:1HB 0.14370 H1
|
|
|
1581 1.0 CYS-C:2HB 0.14370 H1
|
|
|
1582 1.0 CYS-C:SG -0.31020 SH
|
|
|
1583 1.0 CYS-C:HSG 0.20680 HS
|
|
|
1584 1.0 CYS-C:C 0.74970 C
|
|
|
1585 1.0 CYS-C:O -0.79810 O2
|
|
|
1586 1.0 CYS-C:OXT -0.79810 O2
|
|
|
1587 1.0 CYS-CS:N -0.38210 N
|
|
|
1588 1.0 CYS-CS:H 0.26810 H
|
|
|
1589 1.0 CYS-CS:CA -0.13180 CT
|
|
|
1590 1.0 CYS-CS:HA 0.09380 H1
|
|
|
1591 1.0 CYS-CS:CB -0.19430 CT
|
|
|
1592 1.0 CYS-CS:1HB 0.12280 H1
|
|
|
1593 1.0 CYS-CS:2HB 0.12280 H1
|
|
|
1594 1.0 CYS-CS:SG -0.05290 S
|
|
|
1595 1.0 CYS-CS:C 0.76180 C
|
|
|
1596 1.0 CYS-CS:O -0.80410 O2
|
|
|
1597 1.0 CYS-CS:OXT -0.80410 O2
|
|
|
1598 1.0 MET-C:N -0.38210 N
|
|
|
1599 1.0 MET-C:H 0.26810 H
|
|
|
1600 1.0 MET-C:CA -0.25970 CT
|
|
|
1601 1.0 MET-C:HA 0.12770 H1
|
|
|
1602 1.0 MET-C:CB -0.02360 CT
|
|
|
1603 1.0 MET-C:1HB 0.04800 HC
|
|
|
1604 1.0 MET-C:2HB 0.04800 HC
|
|
|
1605 1.0 MET-C:CG 0.04920 CT
|
|
|
1606 1.0 MET-C:1HG 0.03170 H1
|
|
|
1607 1.0 MET-C:2HG 0.03170 H1
|
|
|
1608 1.0 MET-C:SD -0.26920 S
|
|
|
1609 1.0 MET-C:CE -0.03760 CT
|
|
|
1610 1.0 MET-C:1HE 0.06250 H1
|
|
|
1611 1.0 MET-C:2HE 0.06250 H1
|
|
|
1612 1.0 MET-C:3HE 0.06250 H1
|
|
|
1613 1.0 MET-C:C 0.80130 C
|
|
|
1614 1.0 MET-C:O -0.81050 O2
|
|
|
1615 1.0 MET-C:OXT -0.81050 O2
|
|
|
1616 1.0 CA:CA 2.00000 C0
|
|
|
1617 1.0 MG:MG 2.00000 MG
|
|
|
1618 1.0 CH4-M:C 0.00000 CT
|
|
|
1619 1.0 CH4-M:1H 0.00000 H1
|
|
|
1620 1.0 CH4-M:2H 0.00000 H1
|
|
|
1621 1.0 CH4-M:3H 0.00000 H1
|
|
|
1622 1.0 CH4-M:4H 0.00000 H1
|
|
|
1623 1.0 PCA:N -0.720984 N
|
|
|
1624 1.0 PCA:H 0.374677 H
|
|
|
1625 1.0 PCA:CA -0.025874 CT
|
|
|
1626 1.0 PCA:C 0.865161 C
|
|
|
1627 1.0 PCA:O -0.798202 O
|
|
|
1628 1.0 PCA:CB 0.114954 CT
|
|
|
1629 1.0 PCA:CG -0.126748 CT
|
|
|
1630 1.0 PCA:CD 0.770356 C
|
|
|
1631 1.0 PCA:OE -0.682912 O
|
|
|
1632 1.0 PCA:HA 0.039708 H1
|
|
|
1633 1.0 PCA:1HB 0.000266 HC
|
|
|
1634 1.0 PCA:2HB -0.031861 HC
|
|
|
1635 1.0 PCA:1HG 0.034072 HC
|
|
|
1636 1.0 PCA:2HG 0.025655 HC
|
|
|
1637 1.0 PCA:OXT -0.838268 O
|
|
|
1638 1.0 PCA-N:N -0.720984 N
|
|
|
1639 1.0 PCA-N:H 0.374677 H
|
|
|
1640 1.0 PCA-N:CA -0.025874 CT
|
|
|
1641 1.0 PCA-N:C 0.865161 C
|
|
|
1642 1.0 PCA-N:O -0.798202 O
|
|
|
1643 1.0 PCA-N:CB 0.114954 CT
|
|
|
1644 1.0 PCA-N:CG -0.126748 CT
|
|
|
1645 1.0 PCA-N:CD 0.770356 C
|
|
|
1646 1.0 PCA-N:OE -0.682912 O
|
|
|
1647 1.0 PCA-N:HA 0.039708 H1
|
|
|
1648 1.0 PCA-N:1HB 0.000266 HC
|
|
|
1649 1.0 PCA-N:2HB -0.031861 HC
|
|
|
1650 1.0 PCA-N:1HG 0.034072 HC
|
|
|
1651 1.0 PCA-N:2HG 0.025655 HC
|
|
|
1652 1.0 PCA-M:N -0.720984 N
|
|
|
1653 1.0 PCA-M:H 0.374677 H
|
|
|
1654 1.0 PCA-M:CA -0.025874 CT
|
|
|
1655 1.0 PCA-M:C 0.865161 C
|
|
|
1656 1.0 PCA-M:O -0.798202 O
|
|
|
1657 1.0 PCA-M:CB 0.114954 CT
|
|
|
1658 1.0 PCA-M:CG -0.126748 CT
|
|
|
1659 1.0 PCA-M:CD 0.770356 C
|
|
|
1660 1.0 PCA-M:OE -0.682912 O
|
|
|
1661 1.0 PCA-M:HA 0.039708 H1
|
|
|
1662 1.0 PCA-M:1HB 0.000266 HC
|
|
|
1663 1.0 PCA-M:2HB -0.031861 HC
|
|
|
1664 1.0 PCA-M:1HG 0.034072 HC
|
|
|
1665 1.0 PCA-M:2HG 0.025655 HC
|
|
|
1666 1.0 PCA-M:OXT -0.838268 O
|
