USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 108 CYS SG : rot 132:sc= 2.29 USER MOD Set 1.2: A 111 CYS SG : rot -12:sc= 2.05 USER MOD Set 1.3: A 113 THR OG1 : rot 77:sc= 1.46 USER MOD Set 1.4: A 134 CYS SG : rot 180:sc= 1.13 USER MOD Set 1.5: A 137 CYS SG : rot 91:sc= 0.0892 USER MOD Set 2.1: A 110 TYR OH : rot 180:sc= -0.148 USER MOD Set 2.2: A 141 GLN :FLIP amide:sc= 0.915 F(o=-0.25,f=0.77) USER MOD Set 3.1: A 92 CYS SG : rot 133:sc= 2.3 USER MOD Set 3.2: A 95 CYS SG : rot -18:sc= 0.861 USER MOD Set 3.3: A 116 CYS SG : rot 180:sc= 0.923 USER MOD Set 3.4: A 119 CYS SG : rot 145:sc= -1.3 USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD Single : A 96 HIS : no HD1:sc= -0.901 X(o=-0.9,f=-1.1) USER MOD Single : A 97 LYS NZ :NH3+ -169:sc=-0.00931 (180deg=-0.176) USER MOD Single : A 98 THR OG1 : rot 180:sc= 0 USER MOD Single : A 99 LYS NZ :NH3+ 166:sc= -0.0365 (180deg=-0.233) USER MOD Single : A 106 HIS : no HE2:sc= -5.05! C(o=-5!,f=-7.6!) USER MOD Single : A 107 ASN :FLIP amide:sc= -0.0332 F(o=-1.8,f=-0.033) USER MOD Single : A 109 SER OG : rot -16:sc= 0.298 USER MOD Single : A 112 GLN :FLIP amide:sc= -2.52! C(o=-4.1!,f=-2.5!) USER MOD Single : A 114 LYS NZ :NH3+ -171:sc= -0.0237 (180deg=-0.172) USER MOD Single : A 131 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 135 ASN : amide:sc= -0.389 X(o=-0.39,f=-0.67) USER MOD Single : A 139 LYS NZ :NH3+ 165:sc= -0.0678 (180deg=-0.282) USER MOD Single : A 140 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 101 N PRO A 90 -11.888 1.198 0.340 1.00 0.00 N ATOM 102 CA PRO A 90 -10.478 0.852 0.211 1.00 0.00 C ATOM 103 C PRO A 90 -10.228 -0.600 0.592 1.00 0.00 C ATOM 104 O PRO A 90 -10.598 -1.028 1.683 1.00 0.00 O ATOM 105 CB PRO A 90 -9.784 1.796 1.203 1.00 0.00 C ATOM 106 CG PRO A 90 -10.875 2.499 1.960 1.00 0.00 C ATOM 107 CD PRO A 90 -12.159 1.781 1.653 1.00 0.00 C ATOM 0 HA PRO A 90 -10.114 0.958 -0.811 1.00 0.00 H new ATOM 0 HB2 PRO A 90 -9.138 1.239 1.882 1.00 0.00 H new ATOM 0 HB3 PRO A 90 -9.152 2.513 0.679 1.00 0.00 H new ATOM 0 HG2 PRO A 90 -10.672 2.484 3.031 1.00 0.00 H new ATOM 0 HG3 PRO A 90 -10.938 3.546 1.662 1.00 0.00 H new ATOM 0 HD2 PRO A 90 -12.385 1.018 2.397 1.00 0.00 H new ATOM 0 HD3 PRO A 90 -13.009 2.463 1.627 1.00 0.00 H new ATOM 115 N THR A 91 -9.585 -1.353 -0.293 1.00 0.00 N ATOM 116 CA THR A 91 -9.324 -2.761 -0.022 1.00 0.00 C ATOM 117 C THR A 91 -7.903 -3.178 -0.377 1.00 0.00 C ATOM 118 O THR A 91 -7.312 -2.693 -1.341 1.00 0.00 O ATOM 119 CB THR A 91 -10.306 -3.677 -0.773 1.00 0.00 C ATOM 120 OG1 THR A 91 -10.541 -3.175 -2.094 1.00 0.00 O ATOM 121 CG2 THR A 91 -11.622 -3.786 -0.019 1.00 0.00 C ATOM 0 H THR A 91 -9.239 -1.018 -1.192 1.00 0.00 H new ATOM 0 HA THR A 91 -9.461 -2.876 1.053 1.00 0.00 H new ATOM 0 HB THR A 91 -9.862 -4.670 -0.843 1.00 0.00 H new ATOM 0 HG1 THR A 91 -11.166 -3.767 -2.563 1.00 0.00 H new ATOM 0 HG21 THR A 91 -12.302 -4.438 -0.567 1.00 0.00 H new ATOM 0 HG22 THR A 91 -11.440 -4.202 0.972 1.00 0.00 H new ATOM 0 HG23 THR A 91 -12.068 -2.796 0.079 1.00 0.00 H new ATOM 129 N CYS A 92 -7.375 -4.090 0.427 1.00 0.00 N ATOM 130 CA CYS A 92 -6.036 -4.628 0.238 1.00 0.00 C ATOM 131 C CYS A 92 -5.960 -5.457 -1.046 1.00 0.00 C ATOM 132 O CYS A 92 -6.799 -6.327 -1.282 1.00 0.00 O ATOM 133 CB CYS A 92 -5.685 -5.488 1.449 1.00 0.00 C ATOM 134 SG CYS A 92 -4.025 -6.192 1.435 1.00 0.00 S ATOM 0 H CYS A 92 -7.866 -4.479 1.232 1.00 0.00 H new ATOM 0 HA CYS A 92 -5.323 -3.809 0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 92 -5.799 -4.884 2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 92 -6.407 -6.302 1.518 1.00 0.00 H new ATOM 0 HG CYS A 92 -3.466 -6.008 2.594 1.00 0.00 H new ATOM 139 N GLY A 93 -4.949 -5.185 -1.868 1.00 0.00 N ATOM 140 CA GLY A 93 -4.786 -5.906 -3.122 1.00 0.00 C ATOM 141 C GLY A 93 -4.238 -7.315 -2.944 1.00 0.00 C ATOM 142 O GLY A 93 -4.028 -8.030 -3.924 1.00 0.00 O ATOM 0 H GLY A 93 -4.238 -4.477 -1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 93 -5.749 -5.960 -3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 93 -4.116 -5.343 -3.771 1.00 0.00 H new ATOM 146 N ILE A 94 -4.005 -7.712 -1.700 1.00 0.00 N ATOM 147 CA ILE A 94 -3.475 -9.031 -1.398 1.00 0.00 C ATOM 148 C ILE A 94 -4.531 -9.921 -0.743 1.00 0.00 C ATOM 149 O ILE A 94 -5.055 -10.839 -1.374 1.00 0.00 O ATOM 150 CB ILE A 94 -2.246 -8.921 -0.471 1.00 0.00 C ATOM 151 CG1 ILE A 94 -1.137 -8.140 -1.166 1.00 0.00 C ATOM 152 CG2 ILE A 94 -1.738 -10.297 -0.066 1.00 0.00 C ATOM 153 CD1 ILE A 94 -1.457 -6.677 -1.380 1.00 0.00 C ATOM 0 H ILE A 94 -4.177 -7.132 -0.879 1.00 0.00 H new ATOM 0 HA ILE A 94 -3.177 -9.487 -2.342 1.00 0.00 H new ATOM 0 HB ILE A 94 -2.549 -8.392 0.432 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -0.225 -8.219 -0.574 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -0.932 -8.602 -2.132 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -0.872 -10.188 0.587 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -2.525 -10.834 0.463 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -1.452 -10.856 -0.957 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -0.619 -6.191 -1.880 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -2.350 -6.587 -1.998 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -1.632 -6.198 -0.417 1.00 0.00 H new ATOM 165 N CYS A 95 -4.841 -9.644 0.520 1.00 0.00 N ATOM 166 CA CYS A 95 -5.830 -10.432 1.247 1.00 0.00 C ATOM 167 C CYS A 95 -7.251 -9.903 1.027 1.00 0.00 C ATOM 168 O CYS A 95 -8.226 -10.571 1.370 1.00 0.00 O ATOM 169 CB CYS A 95 -5.498 -10.476 2.744 1.00 0.00 C ATOM 170 SG CYS A 95 -5.107 -8.857 3.484 1.00 0.00 S ATOM 0 H CYS A 95 -4.424 -8.884 1.058 1.00 0.00 H new ATOM 0 HA CYS A 95 -5.791 -11.447 0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -6.344 -10.910 3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -4.650 -11.144 2.895 1.00 0.00 H new ATOM 0 HG CYS A 95 -4.812 -8.010 2.543 1.00 0.00 H new ATOM 175 N HIS A 96 -7.364 -8.703 0.455 1.00 0.00 N ATOM 176 CA HIS A 96 -8.667 -8.106 0.181 1.00 0.00 C ATOM 177 C HIS A 96 -9.553 -8.118 1.422 1.00 0.00 C ATOM 178 O HIS A 96 -10.779 -8.143 1.319 1.00 0.00 O ATOM 179 CB HIS A 96 -9.359 -8.854 -0.961 1.00 0.00 C ATOM 180 CG HIS A 96 -10.677 -8.263 -1.353 1.00 0.00 C ATOM 181 ND1 HIS A 96 -11.876 -8.923 -1.186 1.00 0.00 N ATOM 182 CD2 HIS A 96 -10.981 -7.068 -1.912 1.00 0.00 C ATOM 183 CE1 HIS A 96 -12.862 -8.159 -1.626 1.00 0.00 C ATOM 184 NE2 HIS A 96 -12.343 -7.029 -2.070 1.00 0.00 N ATOM 0 H HIS A 96 -6.569 -8.129 0.174 1.00 0.00 H new ATOM 0 HA HIS A 96 -8.506 -7.068 -0.112 1.00 0.00 H new ATOM 0 HB2 HIS A 96 -8.701 -8.862 -1.830 1.00 0.00 H new ATOM 0 HB3 HIS A 96 -9.509 -9.892 -0.665 1.00 0.00 H new ATOM 0 HD2 HIS A 96 -10.282 -6.291 -2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 96 -13.911 -8.415 -1.623 1.00 0.00 H new ATOM 0 HE2 HIS A 96 -12.870 -6.251 -2.467 1.00 0.00 H new ATOM 193 N LYS A 97 -8.927 -8.092 2.594 1.00 0.00 N ATOM 194 CA LYS A 97 -9.664 -8.102 3.851 1.00 0.00 C ATOM 195 C LYS A 97 -9.569 -6.743 4.537 1.00 0.00 C ATOM 196 O LYS A 97 -10.576 -6.063 4.736 1.00 0.00 O ATOM 197 CB LYS A 97 -9.119 -9.194 4.774 1.00 0.00 C ATOM 198 CG LYS A 97 -10.106 -9.652 5.836 1.00 0.00 C ATOM 199 CD LYS A 97 -10.543 -8.502 6.728 1.00 0.00 C ATOM 200 CE LYS A 97 -11.445 -8.984 7.853 1.00 0.00 C ATOM 201 NZ LYS A 97 -12.663 -9.667 7.336 1.00 0.00 N ATOM 0 H LYS A 97 -7.913 -8.064 2.699 1.00 0.00 H new ATOM 0 HA LYS A 97 -10.712 -8.311 3.635 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -8.825 -10.053 4.171 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -8.218 -8.825 5.264 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -10.980 -10.093 5.356 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -9.650 -10.432 6.445 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -9.665 -8.012 7.148 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -11.069 -7.757 6.132 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -10.890 -9.668 8.495 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -11.739 -8.136 8.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -13.336 -9.814 8.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -13.106 -9.078 6.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -12.399 -10.587 6.929 1.00 0.00 H new ATOM 215 N THR A 98 -8.351 -6.359 4.900 1.00 0.00 N ATOM 216 CA THR A 98 -8.110 -5.083 5.559 1.00 0.00 C ATOM 217 C THR A 98 -8.478 -3.914 4.645 1.00 0.00 C ATOM 218 O THR A 98 -7.855 -3.709 3.604 1.00 0.00 O ATOM 219 CB THR A 98 -6.633 -4.960 5.992 1.00 0.00 C ATOM 220 OG1 THR A 98 -6.331 -5.946 6.985 1.00 0.00 O ATOM 221 CG2 THR A 98 -6.325 -3.573 6.542 1.00 0.00 C ATOM 0 H THR A 98 -7.511 -6.917 4.748 1.00 0.00 H new ATOM 0 HA THR A 98 -8.743 -5.046 6.445 1.00 0.00 H new ATOM 0 HB THR A 98 -6.014 -5.122 5.110 1.00 0.00 H new ATOM 0 HG1 THR A 98 -5.392 -5.863 7.253 1.00 0.00 H new ATOM 0 HG21 THR A 98 -5.277 -3.523 6.837 1.00 0.00 H new ATOM 0 HG22 THR A 98 -6.522 -2.825 5.774 1.00 0.00 H new ATOM 0 HG23 THR A 98 -6.955 -3.377 7.409 1.00 0.00 H new ATOM 229 N LYS A 99 -9.495 -3.153 5.041 1.00 0.00 N ATOM 230 CA LYS A 99 -9.930 -2.002 4.265 1.00 0.00 C ATOM 231 C LYS A 99 -9.294 -0.731 4.806 1.00 0.00 C ATOM 232 O LYS A 99 -9.439 -0.404 5.984 1.00 0.00 O ATOM 233 CB LYS A 99 -11.453 -1.877 4.302 1.00 0.00 C ATOM 234 CG LYS A 99 -12.171 -3.020 3.609 1.00 0.00 C ATOM 235 CD LYS A 99 -13.680 -2.887 3.740 1.00 0.00 C ATOM 236 CE LYS A 99 -14.403 -4.053 3.086 1.00 0.00 C ATOM 237 NZ LYS A 99 -14.074 -5.349 3.740 1.00 0.00 N ATOM 0 H LYS A 99 -10.031 -3.315 5.894 1.00 0.00 H new ATOM 0 HA LYS A 99 -9.614 -2.145 3.232 1.00 0.00 H new ATOM 0 HB2 LYS A 99 -11.781 -1.829 5.341 1.00 0.00 H new ATOM 0 HB3 LYS A 99 -11.744 -0.937 3.832 1.00 0.00 H new ATOM 0 HG2 LYS A 99 -11.896 -3.039 2.554 1.00 0.00 H new ATOM 0 HG3 LYS A 99 -11.849 -3.968 4.039 1.00 0.00 H new ATOM 0 HD2 LYS A 99 -13.951 -2.835 4.794 1.00 0.00 H new ATOM 0 HD3 LYS A 99 -14.005 -1.953 3.281 1.00 0.00 H new ATOM 0 HE2 LYS A 99 -15.479 -3.885 3.134 1.00 0.00 H new ATOM 0 HE3 LYS A 99 -14.134 -4.101 2.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 -14.752 -6.075 3.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 -13.111 -5.638 3.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 -14.129 -5.240 4.773 1.00 0.00 H new ATOM 251 N PHE A 100 -8.588 -0.018 3.940 1.00 0.00 N ATOM 252 CA PHE A 100 -7.922 1.217 4.342 1.00 0.00 C ATOM 253 C PHE A 100 -8.930 2.213 4.911 1.00 0.00 C ATOM 254 O PHE A 100 -10.110 1.898 5.060 1.00 0.00 O ATOM 255 CB PHE A 100 -7.181 1.850 3.162 1.00 0.00 C ATOM 256 CG PHE A 100 -6.530 0.857 2.239 1.00 0.00 C ATOM 257 CD1 PHE A 100 -5.675 -0.117 2.730 1.00 0.00 C ATOM 258 CD2 PHE A 100 -6.767 0.909 0.874 1.00 0.00 C ATOM 259 CE1 PHE A 100 -5.068 -1.018 1.876 1.00 0.00 C ATOM 260 CE2 PHE A 100 -6.165 0.011 0.017 1.00 0.00 C ATOM 261 CZ PHE A 100 -5.314 -0.954 0.518 1.00 0.00 C ATOM 0 H PHE A 100 -8.461 -0.270 2.960 1.00 0.00 H new ATOM 0 HA PHE A 100 -7.196 0.965 5.115 1.00 0.00 H new ATOM 0 HB2 PHE A 100 -7.883 2.456 2.589 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -6.418 2.526 3.547 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -5.481 -0.172 3.791 1.00 0.00 H new ATOM 0 HD2 PHE A 100 -7.431 1.662 0.477 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -4.402 -1.771 2.270 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -6.359 0.063 -1.044 1.00 0.00 H new ATOM 0 HZ PHE A 100 -4.841 -1.658 -0.151 1.00 0.00 H new ATOM 311 N GLY A 105 -5.133 3.607 1.741 1.00 0.00 N ATOM 312 CA GLY A 105 -4.162 2.992 2.628 1.00 0.00 C ATOM 313 C GLY A 105 -2.745 3.105 2.104 1.00 0.00 C ATOM 314 O GLY A 105 -2.292 4.193 1.747 1.00 0.00 O ATOM 0 HA2 GLY A 105 -4.222 3.463 3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 105 -4.413 1.940 2.763 1.00 0.00 H new ATOM 318 N HIS A 106 -2.044 1.978 2.055 1.00 0.00 N ATOM 319 CA HIS A 106 -0.670 1.958 1.570 1.00 0.00 C ATOM 320 C HIS A 106 -0.617 1.477 0.127 1.00 0.00 C ATOM 321 O HIS A 106 -1.121 0.403 -0.199 1.00 0.00 O ATOM 322 CB HIS A 106 0.200 1.062 2.452 1.00 0.00 C ATOM 323 CG HIS A 106 0.191 1.458 3.895 1.00 0.00 C ATOM 324 ND1 HIS A 106 0.803 2.603 4.365 1.00 0.00 N ATOM 325 CD2 HIS A 106 -0.365 0.860 4.975 1.00 0.00 C ATOM 326 CE1 HIS A 106 0.624 2.691 5.671 1.00 0.00 C ATOM 327 NE2 HIS A 106 -0.082 1.646 6.065 1.00 0.00 N ATOM 0 H HIS A 106 -2.404 1.069 2.345 1.00 0.00 H new ATOM 0 HA HIS A 106 -0.282 2.976 1.614 1.00 0.00 H new ATOM 0 HB2 HIS A 106 -0.146 0.032 2.364 1.00 0.00 H new ATOM 0 HB3 HIS A 106 1.225 1.087 2.083 1.00 0.00 H new ATOM 0 HD1 HIS A 106 1.314 3.276 3.793 1.00 0.00 H new ATOM 0 HD2 HIS A 106 -0.926 -0.063 4.979 1.00 0.00 H new ATOM 0 HE1 HIS A 106 0.992 3.482 6.308 1.00 0.00 H new ATOM 336 N ASN A 107 -0.003 2.280 -0.731 1.00 0.00 N ATOM 337 CA ASN A 107 0.113 1.942 -2.141 1.00 0.00 C ATOM 338 C ASN A 107 1.569 1.702 -2.524 1.00 0.00 C ATOM 339 O ASN A 107 2.445 2.520 -2.241 1.00 0.00 O ATOM 340 CB ASN A 107 -0.487 3.058 -3.000 1.00 0.00 C ATOM 341 CG ASN A 107 -1.855 3.513 -2.510 1.00 0.00 C ATOM 342 OD1 ASN A 107 -2.616 2.604 -1.902 1.00 0.00 O flip ATOM 343 ND2 ASN A 107 -2.227 4.675 -2.679 1.00 0.00 N flip ATOM 0 H ASN A 107 0.423 3.171 -0.474 1.00 0.00 H new ATOM 0 HA ASN A 107 -0.441 1.021 -2.321 1.00 0.00 H new ATOM 0 HB2 ASN A 107 0.193 3.910 -3.006 1.00 0.00 H new ATOM 0 HB3 ASN A 107 -0.573 2.711 -4.030 1.00 0.00 H new ATOM 0 HD21 ASN A 107 -1.616 5.343 -3.149 1.00 0.00 H new ATOM 0 HD22 ASN A 107 -3.146 4.969 -2.349 1.00 0.00 H new ATOM 350 N CYS A 108 1.813 0.570 -3.172 1.00 0.00 N ATOM 351 CA CYS A 108 3.155 0.197 -3.600 1.00 0.00 C ATOM 352 C CYS A 108 3.793 1.298 -4.438 1.00 0.00 C ATOM 353 O CYS A 108 3.224 1.749 -5.429 1.00 0.00 O ATOM 354 CB CYS A 108 3.091 -1.093 -4.410 1.00 0.00 C ATOM 355 SG CYS A 108 4.699 -1.806 -4.811 1.00 0.00 S ATOM 0 H CYS A 108 1.093 -0.110 -3.414 1.00 0.00 H new ATOM 0 HA CYS A 108 3.769 0.048 -2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 108 2.511 -1.828 -3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 108 2.553 -0.898 -5.338 1.00 0.00 H new ATOM 0 HG CYS A 108 4.695 -3.074 -4.526 1.00 0.00 H new ATOM 360 N SER A 109 4.982 1.724 -4.031 1.00 0.00 N ATOM 361 CA SER A 109 5.707 2.772 -4.742 1.00 0.00 C ATOM 362 C SER A 109 6.090 2.338 -6.158 1.00 0.00 C ATOM 363 O SER A 109 6.504 3.163 -6.972 1.00 0.00 O ATOM 364 CB SER A 109 6.962 3.168 -3.963 1.00 0.00 C ATOM 365 OG SER A 109 7.704 4.155 -4.659 1.00 0.00 O ATOM 0 H SER A 109 5.466 1.360 -3.211 1.00 0.00 H new ATOM 0 HA SER A 109 5.042 3.632 -4.824 1.00 0.00 H new ATOM 0 HB2 SER A 109 6.680 3.546 -2.980 1.00 0.00 H new ATOM 0 HB3 SER A 109 7.585 2.289 -3.799 1.00 0.00 H new ATOM 0 HG SER A 109 7.405 4.192 -5.592 1.00 0.00 H new ATOM 371 N TYR A 110 5.953 1.045 -6.451 1.00 0.00 N ATOM 372 CA TYR A 110 6.308 0.525 -7.766 1.00 0.00 C ATOM 373 C TYR A 110 5.076 0.249 -8.629 1.00 0.00 C ATOM 374 O TYR A 110 4.741 1.040 -9.511 1.00 0.00 O ATOM 375 CB TYR A 110 7.139 -0.752 -7.616 1.00 0.00 C ATOM 376 CG TYR A 110 8.486 -0.519 -6.968 1.00 0.00 C ATOM 377 CD1 TYR A 110 9.602 -0.211 -7.736 1.00 0.00 C ATOM 378 CD2 TYR A 110 8.642 -0.603 -5.588 1.00 0.00 C ATOM 379 CE1 TYR A 110 10.835 0.007 -7.149 1.00 0.00 C ATOM 380 CE2 TYR A 110 9.872 -0.388 -4.995 1.00 0.00 C ATOM 381 CZ TYR A 110 10.964 -0.083 -5.780 1.00 0.00 C ATOM 382 OH TYR A 110 12.189 0.133 -5.192 1.00 0.00 O ATOM 0 H TYR A 110 5.601 0.344 -5.799 1.00 0.00 H new ATOM 0 HA TYR A 110 6.897 1.290 -8.272 1.00 0.00 H new ATOM 0 HB2 TYR A 110 6.578 -1.474 -7.022 1.00 0.00 H new ATOM 0 HB3 TYR A 110 7.289 -1.197 -8.600 1.00 0.00 H new ATOM 0 HD1 TYR A 110 9.505 -0.141 -8.809 1.00 0.00 H new ATOM 0 HD2 TYR A 110 7.788 -0.840 -4.970 1.00 0.00 H new ATOM 0 HE1 TYR A 110 11.692 0.247 -7.760 1.00 0.00 H new ATOM 0 HE2 TYR A 110 9.977 -0.459 -3.922 1.00 0.00 H new ATOM 0 HH TYR A 110 12.108 0.032 -4.221 1.00 0.00 H new ATOM 392 N CYS A 111 4.401 -0.870 -8.374 1.00 0.00 N ATOM 393 CA CYS A 111 3.220 -1.239 -9.155 1.00 0.00 C ATOM 394 C CYS A 111 1.961 -0.495 -8.699 1.00 0.00 C ATOM 395 O CYS A 111 0.865 -0.767 -9.191 1.00 0.00 O ATOM 396 CB CYS A 111 2.989 -2.756 -9.112 1.00 0.00 C ATOM 397 SG CYS A 111 3.119 -3.507 -7.455 1.00 0.00 S ATOM 0 H CYS A 111 4.648 -1.533 -7.639 1.00 0.00 H new ATOM 0 HA CYS A 111 3.418 -0.939 -10.184 1.00 0.00 H new ATOM 0 HB2 CYS A 111 1.999 -2.969 -9.515 1.00 0.00 H new ATOM 0 HB3 CYS A 111 3.712 -3.238 -9.771 1.00 0.00 H new ATOM 0 HG CYS A 111 3.646 -2.651 -6.631 1.00 0.00 H new ATOM 402 N GLN A 112 2.114 0.441 -7.763 1.00 0.00 N ATOM 403 CA GLN A 112 0.981 1.225 -7.271 1.00 0.00 C ATOM 404 C GLN A 112 -0.115 0.343 -6.676 1.00 0.00 C ATOM 405 O GLN A 112 -1.245 0.794 -6.489 1.00 0.00 O ATOM 406 CB GLN A 112 0.400 2.076 -8.399 1.00 0.00 C ATOM 407 CG GLN A 112 1.271 3.261 -8.783 1.00 0.00 C ATOM 408 CD GLN A 112 2.683 2.856 -9.153 1.00 0.00 C ATOM 409 OE1 GLN A 112 3.575 2.853 -8.170 1.00 0.00 O flip ATOM 410 NE2 GLN A 112 2.971 2.553 -10.311 1.00 0.00 N flip ATOM 0 H GLN A 112 3.008 0.675 -7.331 1.00 0.00 H new ATOM 0 HA GLN A 112 1.356 1.870 -6.476 1.00 0.00 H new ATOM 0 HB2 GLN A 112 0.251 1.447 -9.277 1.00 0.00 H new ATOM 0 HB3 GLN A 112 -0.582 2.441 -8.098 1.00 0.00 H new ATOM 0 HG2 GLN A 112 0.815 3.783 -9.624 1.00 0.00 H new ATOM 0 HG3 GLN A 112 1.306 3.965 -7.952 1.00 0.00 H new ATOM 0 HE21 GLN A 112 2.254 2.569 -11.036 1.00 0.00 H new ATOM 0 HE22 GLN A 112 3.927 2.286 -10.546 1.00 0.00 H new ATOM 419 N THR A 113 0.213 -0.909 -6.378 1.00 0.00 N ATOM 420 CA THR A 113 -0.757 -1.825 -5.801 1.00 0.00 C ATOM 421 C THR A 113 -1.196 -1.351 -4.421 1.00 0.00 C ATOM 422 O THR A 113 -0.363 -1.053 -3.564 1.00 0.00 O ATOM 423 CB THR A 113 -0.192 -3.253 -5.685 1.00 0.00 C ATOM 424 OG1 THR A 113 0.201 -3.731 -6.977 1.00 0.00 O ATOM 425 CG2 THR A 113 -1.227 -4.198 -5.086 1.00 0.00 C ATOM 0 H THR A 113 1.139 -1.309 -6.526 1.00 0.00 H new ATOM 0 HA THR A 113 -1.615 -1.841 -6.473 1.00 0.00 H new ATOM 0 HB THR A 113 0.677 -3.223 -5.027 1.00 0.00 H new ATOM 0 HG1 THR A 113 1.052 -3.318 -7.234 1.00 0.00 H new ATOM 0 HG21 THR A 113 -0.806 -5.201 -5.014 1.00 0.00 H new ATOM 0 HG22 THR A 113 -1.506 -3.849 -4.092 1.00 0.00 H new ATOM 0 HG23 THR A 113 -2.111 -4.221 -5.724 1.00 0.00 H new ATOM 433 N LYS A 114 -2.505 -1.284 -4.207 1.00 0.00 N ATOM 434 CA LYS A 114 -3.045 -0.846 -2.926 1.00 0.00 C ATOM 435 C LYS A 114 -3.060 -2.003 -1.938 1.00 0.00 C ATOM 436 O LYS A 114 -3.849 -2.936 -2.073 1.00 0.00 O ATOM 437 CB LYS A 114 -4.457 -0.293 -3.105 1.00 0.00 C ATOM 438 CG LYS A 114 -4.583 0.697 -4.251 1.00 0.00 C ATOM 439 CD LYS A 114 -6.006 1.214 -4.389 1.00 0.00 C ATOM 440 CE LYS A 114 -6.156 2.121 -5.600 1.00 0.00 C ATOM 441 NZ LYS A 114 -5.231 3.287 -5.543 1.00 0.00 N ATOM 0 H LYS A 114 -3.210 -1.527 -4.903 1.00 0.00 H new ATOM 0 HA LYS A 114 -2.406 -0.055 -2.533 1.00 0.00 H new ATOM 0 HB2 LYS A 114 -5.144 -1.122 -3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 114 -4.767 0.193 -2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 114 -3.905 1.535 -4.085 1.00 0.00 H new ATOM 0 HG3 LYS A 114 -4.277 0.219 -5.181 1.00 0.00 H new ATOM 0 HD2 LYS A 114 -6.693 0.372 -4.477 1.00 0.00 H new ATOM 0 HD3 LYS A 114 -6.285 1.760 -3.488 1.00 0.00 H new ATOM 0 HE2 LYS A 114 -5.962 1.549 -6.507 1.00 0.00 H new ATOM 0 HE3 LYS A 114 -7.184 2.477 -5.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 114 -5.469 3.956 -6.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 114 -5.326 3.761 -4.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 114 -4.251 2.959 -5.665 1.00 0.00 H new ATOM 455 N PHE A 115 -2.186 -1.933 -0.943 1.00 0.00 N ATOM 456 CA PHE A 115 -2.085 -2.987 0.058 1.00 0.00 C ATOM 457 C PHE A 115 -2.171 -2.431 1.473 1.00 0.00 C ATOM 458 O PHE A 115 -2.026 -1.230 1.697 1.00 0.00 O ATOM 459 CB PHE A 115 -0.784 -3.767 -0.119 1.00 0.00 C ATOM 460 CG PHE A 115 0.451 -2.917 -0.046 1.00 0.00 C ATOM 461 CD1 PHE A 115 0.817 -2.296 1.139 1.00 0.00 C ATOM 462 CD2 PHE A 115 1.252 -2.747 -1.162 1.00 0.00 C ATOM 463 CE1 PHE A 115 1.959 -1.521 1.205 1.00 0.00 C ATOM 464 CE2 PHE A 115 2.393 -1.974 -1.101 1.00 0.00 C ATOM 465 CZ PHE A 115 2.749 -1.361 0.083 1.00 0.00 C ATOM 0 H PHE A 115 -1.537 -1.158 -0.807 1.00 0.00 H new ATOM 0 HA PHE A 115 -2.930 -3.659 -0.089 1.00 0.00 H new ATOM 0 HB2 PHE A 115 -0.728 -4.539 0.649 1.00 0.00 H new ATOM 0 HB3 PHE A 115 -0.806 -4.277 -1.082 1.00 0.00 H new ATOM 0 HD1 PHE A 115 0.203 -2.419 2.019 1.00 0.00 H new ATOM 0 HD2 PHE A 115 0.981 -3.225 -2.092 1.00 0.00 H new ATOM 0 HE1 PHE A 115 2.234 -1.041 2.133 1.00 0.00 H new ATOM 0 HE2 PHE A 115 3.008 -1.849 -1.980 1.00 0.00 H new ATOM 0 HZ PHE A 115 3.643 -0.757 0.132 1.00 0.00 H new ATOM 475 N CYS A 116 -2.407 -3.327 2.425 1.00 0.00 N ATOM 476 CA CYS A 116 -2.525 -2.953 3.827 1.00 0.00 C ATOM 477 C CYS A 116 -1.152 -2.917 4.487 1.00 0.00 C ATOM 478 O CYS A 116 -0.173 -3.416 3.932 1.00 0.00 O ATOM 479 CB CYS A 116 -3.438 -3.941 4.560 1.00 0.00 C ATOM 480 SG CYS A 116 -2.736 -5.615 4.743 1.00 0.00 S ATOM 0 H CYS A 116 -2.521 -4.325 2.248 1.00 0.00 H new ATOM 0 HA CYS A 116 -2.963 -1.957 3.885 1.00 0.00 H new ATOM 0 HB2 CYS A 116 -3.664 -3.544 5.550 1.00 0.00 H new ATOM 0 HB3 CYS A 116 -4.383 -4.013 4.022 1.00 0.00 H new ATOM 0 HG CYS A 116 -3.581 -6.373 5.376 1.00 0.00 H new ATOM 485 N ALA A 117 -1.088 -2.329 5.674 1.00 0.00 N ATOM 486 CA ALA A 117 0.167 -2.217 6.407 1.00 0.00 C ATOM 487 C ALA A 117 0.800 -3.582 6.667 1.00 0.00 C ATOM 488 O ALA A 117 1.987 -3.672 6.978 1.00 0.00 O ATOM 489 CB ALA A 117 -0.056 -1.487 7.723 1.00 0.00 C ATOM 0 H ALA A 117 -1.892 -1.921 6.151 1.00 0.00 H new ATOM 0 HA ALA A 117 0.858 -1.645 5.787 1.00 0.00 H new ATOM 0 HB1 ALA A 117 0.889 -1.410 8.261 1.00 0.00 H new ATOM 0 HB2 ALA A 117 -0.443 -0.488 7.524 1.00 0.00 H new ATOM 0 HB3 ALA A 117 -0.774 -2.040 8.329 1.00 0.00 H new ATOM 495 N ARG A 118 0.011 -4.645 6.540 1.00 0.00 N ATOM 496 CA ARG A 118 0.513 -5.992 6.779 1.00 0.00 C ATOM 497 C ARG A 118 0.958 -6.676 5.486 1.00 0.00 C ATOM 498 O ARG A 118 1.614 -7.717 5.527 1.00 0.00 O ATOM 499 CB ARG A 118 -0.556 -6.839 7.474 1.00 0.00 C ATOM 500 CG ARG A 118 -1.247 -6.119 8.622 1.00 0.00 C ATOM 501 CD ARG A 118 -2.110 -7.066 9.443 1.00 0.00 C ATOM 502 NE ARG A 118 -1.307 -7.987 10.246 1.00 0.00 N ATOM 503 CZ ARG A 118 -0.888 -9.178 9.824 1.00 0.00 C ATOM 504 NH1 ARG A 118 -1.170 -9.597 8.597 1.00 0.00 N ATOM 505 NH2 ARG A 118 -0.177 -9.953 10.632 1.00 0.00 N ATOM 0 H ARG A 118 -0.973 -4.599 6.274 1.00 0.00 H new ATOM 0 HA ARG A 118 1.387 -5.903 7.425 1.00 0.00 H new ATOM 0 HB2 ARG A 118 -1.304 -7.139 6.741 1.00 0.00 H new ATOM 0 HB3 ARG A 118 -0.096 -7.752 7.852 1.00 0.00 H new ATOM 0 HG2 ARG A 118 -0.498 -5.659 9.266 1.00 0.00 H new ATOM 0 HG3 ARG A 118 -1.866 -5.313 8.226 1.00 0.00 H new ATOM 0 HD2 ARG A 118 -2.760 -6.487 10.099 1.00 0.00 H new ATOM 0 HD3 ARG A 118 -2.756 -7.637 8.776 1.00 0.00 H new ATOM 0 HE ARG A 118 -1.051 -7.698 11.190 1.00 0.00 H new ATOM 0 HH11 ARG A 118 -1.712 -9.005 7.968 1.00 0.00 H new ATOM 0 HH12 ARG A 118 -0.844 -10.511 8.283 1.00 0.00 H new ATOM 0 HH21 ARG A 118 0.048 -9.636 11.575 1.00 0.00 H new ATOM 0 HH22 ARG A 118 0.145 -10.866 10.310 1.00 0.00 H new ATOM 519 N CYS A 119 0.606 -6.098 4.341 1.00 0.00 N ATOM 520 CA CYS A 119 0.987 -6.676 3.058 1.00 0.00 C ATOM 521 C CYS A 119 1.989 -5.789 2.328 1.00 0.00 C ATOM 522 O CYS A 119 2.033 -5.764 1.097 1.00 0.00 O ATOM 523 CB CYS A 119 -0.248 -6.899 2.186 1.00 0.00 C ATOM 524 SG CYS A 119 -1.277 -8.310 2.707 1.00 0.00 S ATOM 0 H CYS A 119 0.062 -5.237 4.276 1.00 0.00 H new ATOM 0 HA CYS A 119 1.463 -7.637 3.254 1.00 0.00 H new ATOM 0 HB2 CYS A 119 -0.857 -5.995 2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 119 0.071 -7.056 1.155 1.00 0.00 H new ATOM 0 HG CYS A 119 -2.529 -8.037 2.490 1.00 0.00 H new ATOM 529 N GLY A 120 2.795 -5.064 3.094 1.00 0.00 N ATOM 530 CA GLY A 120 3.792 -4.190 2.505 1.00 0.00 C ATOM 531 C GLY A 120 4.851 -3.763 3.501 1.00 0.00 C ATOM 532 O GLY A 120 4.912 -4.288 4.613 1.00 0.00 O ATOM 0 H GLY A 120 2.776 -5.066 4.114 1.00 0.00 H new ATOM 0 HA2 GLY A 120 4.269 -4.701 1.669 1.00 0.00 H new ATOM 0 HA3 GLY A 120 3.301 -3.305 2.100 1.00 0.00 H new ATOM 536 N GLY A 121 5.683 -2.808 3.105 1.00 0.00 N ATOM 537 CA GLY A 121 6.735 -2.333 3.984 1.00 0.00 C ATOM 538 C GLY A 121 6.828 -0.821 4.025 1.00 0.00 C ATOM 539 O GLY A 121 6.512 -0.144 3.047 1.00 0.00 O ATOM 0 H GLY A 121 5.649 -2.354 2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 121 6.558 -2.709 4.992 1.00 0.00 H new ATOM 0 HA3 GLY A 121 7.690 -2.742 3.655 1.00 0.00 H new ATOM 543 N ARG A 122 7.265 -0.291 5.163 1.00 0.00 N ATOM 544 CA ARG A 122 7.406 1.150 5.337 1.00 0.00 C ATOM 545 C ARG A 122 8.786 1.618 4.884 1.00 0.00 C ATOM 546 O ARG A 122 9.806 1.125 5.366 1.00 0.00 O ATOM 547 CB ARG A 122 7.181 1.527 6.803 1.00 0.00 C ATOM 548 CG ARG A 122 7.413 2.998 7.098 1.00 0.00 C ATOM 549 CD ARG A 122 7.224 3.303 8.576 1.00 0.00 C ATOM 550 NE ARG A 122 7.501 4.702 8.885 1.00 0.00 N ATOM 551 CZ ARG A 122 7.214 5.268 10.053 1.00 0.00 C ATOM 552 NH1 ARG A 122 6.637 4.559 11.013 1.00 0.00 N ATOM 553 NH2 ARG A 122 7.505 6.545 10.259 1.00 0.00 N ATOM 0 H ARG A 122 7.528 -0.840 5.981 1.00 0.00 H new ATOM 0 HA ARG A 122 6.655 1.645 4.721 1.00 0.00 H new ATOM 0 HB2 ARG A 122 6.161 1.266 7.083 1.00 0.00 H new ATOM 0 HB3 ARG A 122 7.846 0.931 7.428 1.00 0.00 H new ATOM 0 HG2 ARG A 122 8.422 3.277 6.793 1.00 0.00 H new ATOM 0 HG3 ARG A 122 6.723 3.602 6.509 1.00 0.00 H new ATOM 0 HD2 ARG A 122 6.202 3.063 8.868 1.00 0.00 H new ATOM 0 HD3 ARG A 122 7.882 2.664 9.165 1.00 0.00 H new ATOM 0 HE ARG A 122 7.939 5.277 8.165 1.00 0.00 H new ATOM 0 HH11 ARG A 122 6.412 3.576 10.856 1.00 0.00 H new ATOM 0 HH12 ARG A 122 6.418 4.996 11.908 1.00 0.00 H new ATOM 0 HH21 ARG A 122 7.949 7.092 9.522 1.00 0.00 H new ATOM 0 HH22 ARG A 122 7.285 6.980 11.155 1.00 0.00 H new ATOM 700 N MET A 131 6.911 6.434 1.590 1.00 0.00 N ATOM 701 CA MET A 131 6.651 5.519 0.486 1.00 0.00 C ATOM 702 C MET A 131 6.497 4.092 0.995 1.00 0.00 C ATOM 703 O MET A 131 7.167 3.682 1.944 1.00 0.00 O ATOM 704 CB MET A 131 7.780 5.590 -0.538 1.00 0.00 C ATOM 705 CG MET A 131 8.057 7.000 -1.023 1.00 0.00 C ATOM 706 SD MET A 131 9.179 7.050 -2.432 1.00 0.00 S ATOM 707 CE MET A 131 9.260 8.814 -2.734 1.00 0.00 C ATOM 0 HA MET A 131 5.719 5.818 0.006 1.00 0.00 H new ATOM 0 HB2 MET A 131 8.688 5.179 -0.097 1.00 0.00 H new ATOM 0 HB3 MET A 131 7.528 4.962 -1.392 1.00 0.00 H new ATOM 0 HG2 MET A 131 7.116 7.476 -1.298 1.00 0.00 H new ATOM 0 HG3 MET A 131 8.482 7.583 -0.206 1.00 0.00 H new ATOM 0 HE1 MET A 131 9.919 9.008 -3.580 1.00 0.00 H new ATOM 0 HE2 MET A 131 8.262 9.191 -2.957 1.00 0.00 H new ATOM 0 HE3 MET A 131 9.648 9.317 -1.849 1.00 0.00 H new ATOM 717 N TRP A 132 5.608 3.341 0.360 1.00 0.00 N ATOM 718 CA TRP A 132 5.355 1.962 0.748 1.00 0.00 C ATOM 719 C TRP A 132 5.558 1.008 -0.424 1.00 0.00 C ATOM 720 O TRP A 132 5.205 1.319 -1.559 1.00 0.00 O ATOM 721 CB TRP A 132 3.932 1.827 1.290 1.00 0.00 C ATOM 722 CG TRP A 132 3.783 2.312 2.696 1.00 0.00 C ATOM 723 CD1 TRP A 132 3.668 3.607 3.113 1.00 0.00 C ATOM 724 CD2 TRP A 132 3.731 1.503 3.873 1.00 0.00 C ATOM 725 NE1 TRP A 132 3.549 3.651 4.481 1.00 0.00 N ATOM 726 CE2 TRP A 132 3.584 2.371 4.971 1.00 0.00 C ATOM 727 CE3 TRP A 132 3.794 0.126 4.105 1.00 0.00 C ATOM 728 CZ2 TRP A 132 3.500 1.907 6.281 1.00 0.00 C ATOM 729 CZ3 TRP A 132 3.710 -0.334 5.404 1.00 0.00 C ATOM 730 CH2 TRP A 132 3.564 0.554 6.479 1.00 0.00 C ATOM 0 H TRP A 132 5.049 3.666 -0.429 1.00 0.00 H new ATOM 0 HA TRP A 132 6.069 1.694 1.527 1.00 0.00 H new ATOM 0 HB2 TRP A 132 3.252 2.386 0.647 1.00 0.00 H new ATOM 0 HB3 TRP A 132 3.630 0.781 1.241 1.00 0.00 H new ATOM 0 HD1 TRP A 132 3.670 4.470 2.463 1.00 0.00 H new ATOM 0 HE1 TRP A 132 3.451 4.498 5.041 1.00 0.00 H new ATOM 0 HE3 TRP A 132 3.906 -0.565 3.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 132 3.388 2.589 7.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 132 3.758 -1.396 5.595 1.00 0.00 H new ATOM 0 HH2 TRP A 132 3.501 0.163 7.484 1.00 0.00 H new ATOM 741 N VAL A 133 6.131 -0.157 -0.136 1.00 0.00 N ATOM 742 CA VAL A 133 6.376 -1.168 -1.157 1.00 0.00 C ATOM 743 C VAL A 133 5.858 -2.528 -0.701 1.00 0.00 C ATOM 744 O VAL A 133 6.214 -3.010 0.375 1.00 0.00 O ATOM 745 CB VAL A 133 7.877 -1.280 -1.492 1.00 0.00 C ATOM 746 CG1 VAL A 133 8.118 -2.365 -2.530 1.00 0.00 C ATOM 747 CG2 VAL A 133 8.415 0.057 -1.979 1.00 0.00 C ATOM 0 H VAL A 133 6.435 -0.424 0.800 1.00 0.00 H new ATOM 0 HA VAL A 133 5.842 -0.857 -2.055 1.00 0.00 H new ATOM 0 HB VAL A 133 8.411 -1.556 -0.583 1.00 0.00 H new ATOM 0 HG11 VAL A 133 9.184 -2.427 -2.751 1.00 0.00 H new ATOM 0 HG12 VAL A 133 7.772 -3.323 -2.142 1.00 0.00 H new ATOM 0 HG13 VAL A 133 7.571 -2.124 -3.442 1.00 0.00 H new ATOM 0 HG21 VAL A 133 9.476 -0.040 -2.211 1.00 0.00 H new ATOM 0 HG22 VAL A 133 7.874 0.362 -2.875 1.00 0.00 H new ATOM 0 HG23 VAL A 133 8.281 0.808 -1.201 1.00 0.00 H new ATOM 757 N CYS A 134 5.017 -3.142 -1.527 1.00 0.00 N ATOM 758 CA CYS A 134 4.441 -4.443 -1.199 1.00 0.00 C ATOM 759 C CYS A 134 5.527 -5.489 -0.966 1.00 0.00 C ATOM 760 O CYS A 134 6.616 -5.415 -1.534 1.00 0.00 O ATOM 761 CB CYS A 134 3.492 -4.914 -2.304 1.00 0.00 C ATOM 762 SG CYS A 134 4.294 -5.232 -3.909 1.00 0.00 S ATOM 0 H CYS A 134 4.719 -2.762 -2.426 1.00 0.00 H new ATOM 0 HA CYS A 134 3.875 -4.324 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 134 2.996 -5.826 -1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 134 2.716 -4.161 -2.443 1.00 0.00 H new ATOM 0 HG CYS A 134 3.402 -5.626 -4.769 1.00 0.00 H new ATOM 767 N ASN A 135 5.201 -6.465 -0.124 1.00 0.00 N ATOM 768 CA ASN A 135 6.124 -7.544 0.224 1.00 0.00 C ATOM 769 C ASN A 135 6.668 -8.268 -1.008 1.00 0.00 C ATOM 770 O ASN A 135 7.680 -8.964 -0.923 1.00 0.00 O ATOM 771 CB ASN A 135 5.427 -8.548 1.144 1.00 0.00 C ATOM 772 CG ASN A 135 4.916 -7.905 2.419 1.00 0.00 C ATOM 773 OD1 ASN A 135 5.476 -6.921 2.900 1.00 0.00 O ATOM 774 ND2 ASN A 135 3.845 -8.462 2.975 1.00 0.00 N ATOM 0 H ASN A 135 4.293 -6.532 0.336 1.00 0.00 H new ATOM 0 HA ASN A 135 6.972 -7.090 0.737 1.00 0.00 H new ATOM 0 HB2 ASN A 135 4.593 -9.006 0.612 1.00 0.00 H new ATOM 0 HB3 ASN A 135 6.122 -9.348 1.397 1.00 0.00 H new ATOM 0 HD21 ASN A 135 3.456 -8.074 3.834 1.00 0.00 H new ATOM 0 HD22 ASN A 135 3.412 -9.278 2.542 1.00 0.00 H new ATOM 781 N LEU A 136 6.004 -8.107 -2.149 1.00 0.00 N ATOM 782 CA LEU A 136 6.442 -8.762 -3.378 1.00 0.00 C ATOM 783 C LEU A 136 7.537 -7.954 -4.063 1.00 0.00 C ATOM 784 O LEU A 136 8.468 -8.515 -4.640 1.00 0.00 O ATOM 785 CB LEU A 136 5.259 -8.945 -4.330 1.00 0.00 C ATOM 786 CG LEU A 136 3.957 -9.376 -3.660 1.00 0.00 C ATOM 787 CD1 LEU A 136 2.824 -9.416 -4.669 1.00 0.00 C ATOM 788 CD2 LEU A 136 4.130 -10.731 -2.991 1.00 0.00 C ATOM 0 H LEU A 136 5.167 -7.533 -2.249 1.00 0.00 H new ATOM 0 HA LEU A 136 6.846 -9.740 -3.116 1.00 0.00 H new ATOM 0 HB2 LEU A 136 5.086 -8.006 -4.857 1.00 0.00 H new ATOM 0 HB3 LEU A 136 5.527 -9.688 -5.081 1.00 0.00 H new ATOM 0 HG LEU A 136 3.703 -8.643 -2.894 1.00 0.00 H new ATOM 0 HD11 LEU A 136 1.905 -9.725 -4.172 1.00 0.00 H new ATOM 0 HD12 LEU A 136 2.687 -8.425 -5.101 1.00 0.00 H new ATOM 0 HD13 LEU A 136 3.066 -10.126 -5.460 1.00 0.00 H new ATOM 0 HD21 LEU A 136 3.193 -11.025 -2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 136 4.407 -11.473 -3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 136 4.914 -10.667 -2.236 1.00 0.00 H new ATOM 800 N CYS A 137 7.421 -6.633 -3.995 1.00 0.00 N ATOM 801 CA CYS A 137 8.412 -5.750 -4.601 1.00 0.00 C ATOM 802 C CYS A 137 9.572 -5.513 -3.641 1.00 0.00 C ATOM 803 O CYS A 137 10.728 -5.442 -4.054 1.00 0.00 O ATOM 804 CB CYS A 137 7.778 -4.416 -4.998 1.00 0.00 C ATOM 805 SG CYS A 137 6.767 -4.493 -6.513 1.00 0.00 S ATOM 0 H CYS A 137 6.653 -6.150 -3.528 1.00 0.00 H new ATOM 0 HA CYS A 137 8.793 -6.234 -5.500 1.00 0.00 H new ATOM 0 HB2 CYS A 137 7.155 -4.063 -4.176 1.00 0.00 H new ATOM 0 HB3 CYS A 137 8.568 -3.678 -5.138 1.00 0.00 H new ATOM 0 HG CYS A 137 5.533 -4.756 -6.199 1.00 0.00 H new ATOM 810 N ARG A 138 9.251 -5.391 -2.357 1.00 0.00 N ATOM 811 CA ARG A 138 10.265 -5.169 -1.335 1.00 0.00 C ATOM 812 C ARG A 138 11.222 -6.353 -1.261 1.00 0.00 C ATOM 813 O ARG A 138 12.428 -6.181 -1.077 1.00 0.00 O ATOM 814 CB ARG A 138 9.606 -4.940 0.026 1.00 0.00 C ATOM 815 CG ARG A 138 10.600 -4.690 1.149 1.00 0.00 C ATOM 816 CD ARG A 138 9.896 -4.486 2.481 1.00 0.00 C ATOM 817 NE ARG A 138 10.842 -4.268 3.572 1.00 0.00 N ATOM 818 CZ ARG A 138 10.503 -4.290 4.857 1.00 0.00 C ATOM 819 NH1 ARG A 138 9.246 -4.525 5.209 1.00 0.00 N ATOM 820 NH2 ARG A 138 11.420 -4.080 5.792 1.00 0.00 N ATOM 0 H ARG A 138 8.297 -5.442 -2.001 1.00 0.00 H new ATOM 0 HA ARG A 138 10.834 -4.280 -1.605 1.00 0.00 H new ATOM 0 HB2 ARG A 138 8.930 -4.088 -0.046 1.00 0.00 H new ATOM 0 HB3 ARG A 138 8.998 -5.809 0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 138 11.286 -5.534 1.224 1.00 0.00 H new ATOM 0 HG3 ARG A 138 11.201 -3.811 0.915 1.00 0.00 H new ATOM 0 HD2 ARG A 138 9.223 -3.631 2.408 1.00 0.00 H new ATOM 0 HD3 ARG A 138 9.281 -5.358 2.703 1.00 0.00 H new ATOM 0 HE ARG A 138 11.818 -4.089 3.335 1.00 0.00 H new ATOM 0 HH11 ARG A 138 8.538 -4.689 4.493 1.00 0.00 H new ATOM 0 HH12 ARG A 138 8.987 -4.542 6.195 1.00 0.00 H new ATOM 0 HH21 ARG A 138 12.388 -3.901 5.526 1.00 0.00 H new ATOM 0 HH22 ARG A 138 11.157 -4.097 6.777 1.00 0.00 H new ATOM 834 N LYS A 139 10.677 -7.558 -1.406 1.00 0.00 N ATOM 835 CA LYS A 139 11.484 -8.772 -1.361 1.00 0.00 C ATOM 836 C LYS A 139 12.455 -8.811 -2.535 1.00 0.00 C ATOM 837 O LYS A 139 13.664 -8.946 -2.350 1.00 0.00 O ATOM 838 CB LYS A 139 10.585 -10.009 -1.384 1.00 0.00 C ATOM 839 CG LYS A 139 11.354 -11.319 -1.440 1.00 0.00 C ATOM 840 CD LYS A 139 10.419 -12.515 -1.389 1.00 0.00 C ATOM 841 CE LYS A 139 11.185 -13.825 -1.465 1.00 0.00 C ATOM 842 NZ LYS A 139 12.201 -13.937 -0.382 1.00 0.00 N ATOM 0 H LYS A 139 9.681 -7.719 -1.555 1.00 0.00 H new ATOM 0 HA LYS A 139 12.057 -8.770 -0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 139 9.954 -10.006 -0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 139 9.921 -9.950 -2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.945 -11.356 -2.355 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.054 -11.367 -0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 139 9.838 -12.485 -0.467 1.00 0.00 H new ATOM 0 HD3 LYS A 139 9.710 -12.459 -2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 139 10.486 -14.659 -1.395 1.00 0.00 H new ATOM 0 HE3 LYS A 139 11.677 -13.902 -2.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 12.521 -14.924 -0.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 13.013 -13.326 -0.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 11.780 -13.639 0.521 1.00 0.00 H new ATOM 856 N GLN A 140 11.915 -8.692 -3.743 1.00 0.00 N ATOM 857 CA GLN A 140 12.734 -8.703 -4.948 1.00 0.00 C ATOM 858 C GLN A 140 13.659 -7.490 -4.983 1.00 0.00 C ATOM 859 O GLN A 140 14.693 -7.506 -5.650 1.00 0.00 O ATOM 860 CB GLN A 140 11.848 -8.720 -6.196 1.00 0.00 C ATOM 861 CG GLN A 140 10.922 -9.923 -6.272 1.00 0.00 C ATOM 862 CD GLN A 140 10.176 -10.002 -7.589 1.00 0.00 C ATOM 863 OE1 GLN A 140 10.674 -9.562 -8.625 1.00 0.00 O ATOM 864 NE2 GLN A 140 8.973 -10.565 -7.557 1.00 0.00 N ATOM 0 H GLN A 140 10.915 -8.587 -3.913 1.00 0.00 H new ATOM 0 HA GLN A 140 13.344 -9.606 -4.935 1.00 0.00 H new ATOM 0 HB2 GLN A 140 11.249 -7.810 -6.218 1.00 0.00 H new ATOM 0 HB3 GLN A 140 12.483 -8.705 -7.082 1.00 0.00 H new ATOM 0 HG2 GLN A 140 11.504 -10.834 -6.133 1.00 0.00 H new ATOM 0 HG3 GLN A 140 10.203 -9.876 -5.454 1.00 0.00 H new ATOM 0 HE21 GLN A 140 8.598 -10.917 -6.676 1.00 0.00 H new ATOM 0 HE22 GLN A 140 8.425 -10.645 -8.413 1.00 0.00 H new ATOM 873 N GLN A 141 13.278 -6.438 -4.263 1.00 0.00 N ATOM 874 CA GLN A 141 14.072 -5.217 -4.211 1.00 0.00 C ATOM 875 C GLN A 141 14.990 -5.192 -2.987 1.00 0.00 C ATOM 876 O GLN A 141 15.799 -4.278 -2.831 1.00 0.00 O ATOM 877 CB GLN A 141 13.154 -3.994 -4.203 1.00 0.00 C ATOM 878 CG GLN A 141 13.896 -2.670 -4.141 1.00 0.00 C ATOM 879 CD GLN A 141 14.883 -2.501 -5.279 1.00 0.00 C ATOM 880 OE1 GLN A 141 14.418 -1.928 -6.383 1.00 0.00 O flip ATOM 881 NE2 GLN A 141 16.047 -2.883 -5.168 1.00 0.00 N flip ATOM 0 H GLN A 141 12.423 -6.408 -3.707 1.00 0.00 H new ATOM 0 HA GLN A 141 14.702 -5.192 -5.100 1.00 0.00 H new ATOM 0 HB2 GLN A 141 12.534 -4.011 -5.100 1.00 0.00 H new ATOM 0 HB3 GLN A 141 12.481 -4.063 -3.349 1.00 0.00 H new ATOM 0 HG2 GLN A 141 13.175 -1.852 -4.165 1.00 0.00 H new ATOM 0 HG3 GLN A 141 14.426 -2.599 -3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 141 16.360 -3.318 -4.300 1.00 0.00 H new ATOM 0 HE22 GLN A 141 16.699 -2.765 -5.944 1.00 0.00 H new ATOM 890 N GLU A 142 14.866 -6.196 -2.125 1.00 0.00 N ATOM 891 CA GLU A 142 15.688 -6.277 -0.923 1.00 0.00 C ATOM 892 C GLU A 142 15.592 -4.991 -0.108 1.00 0.00 C ATOM 893 O GLU A 142 16.421 -4.085 -0.332 1.00 0.00 O ATOM 894 CB GLU A 142 17.146 -6.553 -1.296 1.00 0.00 C ATOM 895 CG GLU A 142 17.335 -7.832 -2.095 1.00 0.00 C ATOM 896 CD GLU A 142 18.792 -8.119 -2.402 1.00 0.00 C ATOM 897 OE1 GLU A 142 19.356 -7.448 -3.291 1.00 0.00 O ATOM 898 OE2 GLU A 142 19.367 -9.019 -1.754 1.00 0.00 O ATOM 899 OXT GLU A 142 14.688 -4.902 0.750 1.00 0.00 O ATOM 0 H GLU A 142 14.205 -6.964 -2.236 1.00 0.00 H new ATOM 0 HA GLU A 142 15.314 -7.099 -0.312 1.00 0.00 H new ATOM 0 HB2 GLU A 142 17.530 -5.713 -1.874 1.00 0.00 H new ATOM 0 HB3 GLU A 142 17.741 -6.612 -0.385 1.00 0.00 H new ATOM 0 HG2 GLU A 142 16.913 -8.669 -1.539 1.00 0.00 H new ATOM 0 HG3 GLU A 142 16.779 -7.758 -3.029 1.00 0.00 H new