USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=19 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 131:sc= 2.41 USER MOD Set 1.2: A 111 CYS SG : rot -17:sc= 2.2 USER MOD Set 1.3: A 113 THR OG1 : rot 122:sc= 1.32 USER MOD Set 1.4: A 134 CYS SG : rot 180:sc= 1.18 USER MOD Set 1.5: A 137 CYS SG : rot 91:sc= 0.104 USER MOD Set 2.1: A 110 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 141 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 92 CYS SG : rot 141:sc= 1.48 USER MOD Set 3.2: A 95 CYS SG : rot 70:sc= 0.541 USER MOD Set 3.3: A 116 CYS SG : rot 160:sc= -2.56 USER MOD Set 3.4: A 119 CYS SG : rot 103:sc= -3.24 USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD Single : A 96 HIS : no HD1:sc= -0.393 X(o=-0.39,f=0.058) USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot 180:sc= 0 USER MOD Single : A 99 LYS NZ :NH3+ -169:sc= -0.0146 (180deg=-0.167) USER MOD Single : A 106 HIS :FLIP no HE2:sc= -2.9 F(o=-5.1!,f=-2.9) USER MOD Single : A 107 ASN :FLIP amide:sc= -0.101 F(o=-2,f=-0.1) USER MOD Single : A 109 SER OG : rot -165:sc= 1.46 USER MOD Single : A 112 GLN :FLIP amide:sc= -0.27 F(o=-0.99,f=-0.27) USER MOD Single : A 114 LYS NZ :NH3+ 167:sc= -0.0103 (180deg=-0.246) USER MOD Single : A 131 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 135 ASN : amide:sc= 0.354 K(o=0.35,f=-0.57) USER MOD Single : A 139 LYS NZ :NH3+ 168:sc= -0.0259 (180deg=-0.173) USER MOD Single : A 140 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 101 N PRO A 90 -11.955 1.461 0.569 1.00 0.00 N ATOM 102 CA PRO A 90 -10.601 1.035 0.239 1.00 0.00 C ATOM 103 C PRO A 90 -10.375 -0.427 0.601 1.00 0.00 C ATOM 104 O PRO A 90 -10.794 -0.873 1.666 1.00 0.00 O ATOM 105 CB PRO A 90 -9.714 1.947 1.101 1.00 0.00 C ATOM 106 CG PRO A 90 -10.646 2.785 1.927 1.00 0.00 C ATOM 107 CD PRO A 90 -11.989 2.119 1.874 1.00 0.00 C ATOM 0 HA PRO A 90 -10.389 1.112 -0.827 1.00 0.00 H new ATOM 0 HB2 PRO A 90 -9.054 1.358 1.738 1.00 0.00 H new ATOM 0 HB3 PRO A 90 -9.078 2.574 0.476 1.00 0.00 H new ATOM 0 HG2 PRO A 90 -10.291 2.859 2.955 1.00 0.00 H new ATOM 0 HG3 PRO A 90 -10.702 3.801 1.536 1.00 0.00 H new ATOM 0 HD2 PRO A 90 -12.122 1.405 2.687 1.00 0.00 H new ATOM 0 HD3 PRO A 90 -12.804 2.839 1.946 1.00 0.00 H new ATOM 115 N THR A 91 -9.705 -1.169 -0.277 1.00 0.00 N ATOM 116 CA THR A 91 -9.460 -2.586 -0.030 1.00 0.00 C ATOM 117 C THR A 91 -8.042 -3.013 -0.396 1.00 0.00 C ATOM 118 O THR A 91 -7.429 -2.472 -1.316 1.00 0.00 O ATOM 119 CB THR A 91 -10.456 -3.465 -0.806 1.00 0.00 C ATOM 120 OG1 THR A 91 -10.676 -2.925 -2.115 1.00 0.00 O ATOM 121 CG2 THR A 91 -11.776 -3.566 -0.061 1.00 0.00 C ATOM 0 H THR A 91 -9.326 -0.817 -1.156 1.00 0.00 H new ATOM 0 HA THR A 91 -9.594 -2.727 1.043 1.00 0.00 H new ATOM 0 HB THR A 91 -10.031 -4.464 -0.898 1.00 0.00 H new ATOM 0 HG1 THR A 91 -11.310 -3.493 -2.601 1.00 0.00 H new ATOM 0 HG21 THR A 91 -12.466 -4.192 -0.627 1.00 0.00 H new ATOM 0 HG22 THR A 91 -11.607 -4.008 0.921 1.00 0.00 H new ATOM 0 HG23 THR A 91 -12.204 -2.570 0.058 1.00 0.00 H new ATOM 129 N CYS A 92 -7.538 -3.999 0.343 1.00 0.00 N ATOM 130 CA CYS A 92 -6.203 -4.544 0.117 1.00 0.00 C ATOM 131 C CYS A 92 -6.168 -5.365 -1.171 1.00 0.00 C ATOM 132 O CYS A 92 -7.090 -6.132 -1.448 1.00 0.00 O ATOM 133 CB CYS A 92 -5.801 -5.431 1.302 1.00 0.00 C ATOM 134 SG CYS A 92 -4.091 -6.024 1.251 1.00 0.00 S ATOM 0 H CYS A 92 -8.042 -4.441 1.112 1.00 0.00 H new ATOM 0 HA CYS A 92 -5.501 -3.716 0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 92 -5.951 -4.871 2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 92 -6.469 -6.291 1.339 1.00 0.00 H new ATOM 0 HG CYS A 92 -3.590 -6.008 2.450 1.00 0.00 H new ATOM 139 N GLY A 93 -5.101 -5.207 -1.951 1.00 0.00 N ATOM 140 CA GLY A 93 -4.974 -5.957 -3.191 1.00 0.00 C ATOM 141 C GLY A 93 -4.366 -7.335 -2.978 1.00 0.00 C ATOM 142 O GLY A 93 -3.990 -8.010 -3.936 1.00 0.00 O ATOM 0 H GLY A 93 -4.325 -4.576 -1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 93 -5.957 -6.064 -3.650 1.00 0.00 H new ATOM 0 HA3 GLY A 93 -4.356 -5.395 -3.890 1.00 0.00 H new ATOM 146 N ILE A 94 -4.273 -7.749 -1.717 1.00 0.00 N ATOM 147 CA ILE A 94 -3.712 -9.039 -1.361 1.00 0.00 C ATOM 148 C ILE A 94 -4.732 -9.880 -0.592 1.00 0.00 C ATOM 149 O ILE A 94 -5.050 -11.002 -0.986 1.00 0.00 O ATOM 150 CB ILE A 94 -2.437 -8.859 -0.507 1.00 0.00 C ATOM 151 CG1 ILE A 94 -1.350 -8.175 -1.328 1.00 0.00 C ATOM 152 CG2 ILE A 94 -1.938 -10.197 0.016 1.00 0.00 C ATOM 153 CD1 ILE A 94 -1.482 -6.668 -1.380 1.00 0.00 C ATOM 0 H ILE A 94 -4.585 -7.197 -0.918 1.00 0.00 H new ATOM 0 HA ILE A 94 -3.452 -9.558 -2.284 1.00 0.00 H new ATOM 0 HB ILE A 94 -2.685 -8.232 0.349 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -0.376 -8.431 -0.910 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -1.374 -8.568 -2.344 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -1.040 -10.042 0.614 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -2.710 -10.657 0.633 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -1.706 -10.852 -0.824 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -0.674 -6.253 -1.982 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -2.440 -6.402 -1.826 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -1.427 -6.263 -0.370 1.00 0.00 H new ATOM 165 N CYS A 95 -5.238 -9.325 0.504 1.00 0.00 N ATOM 166 CA CYS A 95 -6.219 -10.017 1.334 1.00 0.00 C ATOM 167 C CYS A 95 -7.632 -9.772 0.820 1.00 0.00 C ATOM 168 O CYS A 95 -8.540 -10.568 1.062 1.00 0.00 O ATOM 169 CB CYS A 95 -6.127 -9.541 2.788 1.00 0.00 C ATOM 170 SG CYS A 95 -4.451 -9.080 3.330 1.00 0.00 S ATOM 0 H CYS A 95 -4.985 -8.396 0.839 1.00 0.00 H new ATOM 0 HA CYS A 95 -5.999 -11.083 1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -6.786 -8.682 2.918 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -6.501 -10.331 3.439 1.00 0.00 H new ATOM 0 HG CYS A 95 -4.088 -7.984 2.733 1.00 0.00 H new ATOM 175 N HIS A 96 -7.810 -8.663 0.110 1.00 0.00 N ATOM 176 CA HIS A 96 -9.113 -8.302 -0.431 1.00 0.00 C ATOM 177 C HIS A 96 -10.152 -8.206 0.682 1.00 0.00 C ATOM 178 O HIS A 96 -11.353 -8.314 0.433 1.00 0.00 O ATOM 179 CB HIS A 96 -9.558 -9.326 -1.476 1.00 0.00 C ATOM 180 CG HIS A 96 -8.681 -9.362 -2.689 1.00 0.00 C ATOM 181 ND1 HIS A 96 -9.069 -8.861 -3.914 1.00 0.00 N ATOM 182 CD2 HIS A 96 -7.427 -9.845 -2.862 1.00 0.00 C ATOM 183 CE1 HIS A 96 -8.092 -9.035 -4.787 1.00 0.00 C ATOM 184 NE2 HIS A 96 -7.086 -9.628 -4.173 1.00 0.00 N ATOM 0 H HIS A 96 -7.066 -7.998 -0.104 1.00 0.00 H new ATOM 0 HA HIS A 96 -9.025 -7.326 -0.908 1.00 0.00 H new ATOM 0 HB2 HIS A 96 -9.574 -10.316 -1.019 1.00 0.00 H new ATOM 0 HB3 HIS A 96 -10.579 -9.100 -1.783 1.00 0.00 H new ATOM 0 HD2 HIS A 96 -6.811 -10.313 -2.109 1.00 0.00 H new ATOM 0 HE1 HIS A 96 -8.114 -8.742 -5.826 1.00 0.00 H new ATOM 0 HE2 HIS A 96 -6.198 -9.884 -4.604 1.00 0.00 H new ATOM 193 N LYS A 97 -9.682 -7.998 1.910 1.00 0.00 N ATOM 194 CA LYS A 97 -10.571 -7.892 3.062 1.00 0.00 C ATOM 195 C LYS A 97 -10.220 -6.669 3.898 1.00 0.00 C ATOM 196 O LYS A 97 -11.091 -5.875 4.253 1.00 0.00 O ATOM 197 CB LYS A 97 -10.478 -9.152 3.922 1.00 0.00 C ATOM 198 CG LYS A 97 -11.395 -9.135 5.133 1.00 0.00 C ATOM 199 CD LYS A 97 -11.263 -10.411 5.949 1.00 0.00 C ATOM 200 CE LYS A 97 -12.204 -10.409 7.143 1.00 0.00 C ATOM 201 NZ LYS A 97 -12.103 -11.667 7.933 1.00 0.00 N ATOM 0 H LYS A 97 -8.691 -7.900 2.132 1.00 0.00 H new ATOM 0 HA LYS A 97 -11.592 -7.786 2.697 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -10.719 -10.019 3.307 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -9.449 -9.276 4.259 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -11.157 -8.275 5.759 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -12.428 -9.016 4.807 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -11.478 -11.272 5.317 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -10.235 -10.518 6.295 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -11.974 -9.558 7.785 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -13.229 -10.279 6.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -12.760 -11.625 8.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -12.347 -12.477 7.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -11.131 -11.778 8.286 1.00 0.00 H new ATOM 215 N THR A 98 -8.936 -6.525 4.210 1.00 0.00 N ATOM 216 CA THR A 98 -8.465 -5.399 4.997 1.00 0.00 C ATOM 217 C THR A 98 -8.720 -4.092 4.254 1.00 0.00 C ATOM 218 O THR A 98 -8.057 -3.792 3.262 1.00 0.00 O ATOM 219 CB THR A 98 -6.959 -5.537 5.308 1.00 0.00 C ATOM 220 OG1 THR A 98 -6.734 -6.681 6.141 1.00 0.00 O ATOM 221 CG2 THR A 98 -6.416 -4.292 5.997 1.00 0.00 C ATOM 0 H THR A 98 -8.204 -7.177 3.928 1.00 0.00 H new ATOM 0 HA THR A 98 -9.015 -5.390 5.938 1.00 0.00 H new ATOM 0 HB THR A 98 -6.434 -5.660 4.361 1.00 0.00 H new ATOM 0 HG1 THR A 98 -5.776 -6.763 6.333 1.00 0.00 H new ATOM 0 HG21 THR A 98 -5.353 -4.423 6.201 1.00 0.00 H new ATOM 0 HG22 THR A 98 -6.557 -3.427 5.349 1.00 0.00 H new ATOM 0 HG23 THR A 98 -6.949 -4.133 6.935 1.00 0.00 H new ATOM 229 N LYS A 99 -9.685 -3.318 4.739 1.00 0.00 N ATOM 230 CA LYS A 99 -10.021 -2.051 4.112 1.00 0.00 C ATOM 231 C LYS A 99 -9.254 -0.911 4.765 1.00 0.00 C ATOM 232 O LYS A 99 -9.233 -0.779 5.989 1.00 0.00 O ATOM 233 CB LYS A 99 -11.527 -1.795 4.201 1.00 0.00 C ATOM 234 CG LYS A 99 -12.369 -2.940 3.661 1.00 0.00 C ATOM 235 CD LYS A 99 -13.811 -2.516 3.441 1.00 0.00 C ATOM 236 CE LYS A 99 -14.458 -2.052 4.736 1.00 0.00 C ATOM 237 NZ LYS A 99 -14.471 -3.128 5.765 1.00 0.00 N ATOM 0 H LYS A 99 -10.244 -3.547 5.561 1.00 0.00 H new ATOM 0 HA LYS A 99 -9.736 -2.102 3.061 1.00 0.00 H new ATOM 0 HB2 LYS A 99 -11.796 -1.616 5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 99 -11.766 -0.886 3.649 1.00 0.00 H new ATOM 0 HG2 LYS A 99 -11.945 -3.293 2.721 1.00 0.00 H new ATOM 0 HG3 LYS A 99 -12.337 -3.777 4.359 1.00 0.00 H new ATOM 0 HD2 LYS A 99 -13.847 -1.712 2.706 1.00 0.00 H new ATOM 0 HD3 LYS A 99 -14.378 -3.350 3.028 1.00 0.00 H new ATOM 0 HE2 LYS A 99 -13.919 -1.187 5.122 1.00 0.00 H new ATOM 0 HE3 LYS A 99 -15.479 -1.728 4.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 -15.079 -2.842 6.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 -14.840 -4.005 5.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 -13.503 -3.290 6.110 1.00 0.00 H new ATOM 251 N PHE A 100 -8.623 -0.090 3.936 1.00 0.00 N ATOM 252 CA PHE A 100 -7.838 1.036 4.425 1.00 0.00 C ATOM 253 C PHE A 100 -8.718 2.059 5.131 1.00 0.00 C ATOM 254 O PHE A 100 -9.945 1.962 5.110 1.00 0.00 O ATOM 255 CB PHE A 100 -7.097 1.709 3.273 1.00 0.00 C ATOM 256 CG PHE A 100 -6.484 0.745 2.298 1.00 0.00 C ATOM 257 CD1 PHE A 100 -5.662 -0.281 2.738 1.00 0.00 C ATOM 258 CD2 PHE A 100 -6.724 0.869 0.939 1.00 0.00 C ATOM 259 CE1 PHE A 100 -5.094 -1.165 1.840 1.00 0.00 C ATOM 260 CE2 PHE A 100 -6.160 -0.011 0.038 1.00 0.00 C ATOM 261 CZ PHE A 100 -5.343 -1.029 0.487 1.00 0.00 C ATOM 0 H PHE A 100 -8.639 -0.183 2.920 1.00 0.00 H new ATOM 0 HA PHE A 100 -7.116 0.647 5.143 1.00 0.00 H new ATOM 0 HB2 PHE A 100 -7.790 2.359 2.739 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -6.312 2.346 3.681 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -5.463 -0.391 3.794 1.00 0.00 H new ATOM 0 HD2 PHE A 100 -7.360 1.664 0.580 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -4.456 -1.961 2.195 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -6.358 0.097 -1.018 1.00 0.00 H new ATOM 0 HZ PHE A 100 -4.899 -1.718 -0.217 1.00 0.00 H new ATOM 311 N GLY A 105 -5.143 3.441 1.956 1.00 0.00 N ATOM 312 CA GLY A 105 -4.123 2.804 2.773 1.00 0.00 C ATOM 313 C GLY A 105 -2.726 2.980 2.221 1.00 0.00 C ATOM 314 O GLY A 105 -2.318 4.089 1.876 1.00 0.00 O ATOM 0 HA2 GLY A 105 -4.164 3.216 3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 105 -4.344 1.740 2.855 1.00 0.00 H new ATOM 318 N HIS A 106 -1.991 1.877 2.141 1.00 0.00 N ATOM 319 CA HIS A 106 -0.626 1.897 1.636 1.00 0.00 C ATOM 320 C HIS A 106 -0.587 1.461 0.177 1.00 0.00 C ATOM 321 O HIS A 106 -1.163 0.436 -0.190 1.00 0.00 O ATOM 322 CB HIS A 106 0.263 0.980 2.478 1.00 0.00 C ATOM 323 CG HIS A 106 0.233 1.297 3.943 1.00 0.00 C ATOM 324 ND1 HIS A 106 0.778 2.323 4.639 1.00 0.00 N flip ATOM 325 CD2 HIS A 106 -0.414 0.508 4.870 1.00 0.00 C flip ATOM 326 CE1 HIS A 106 0.454 2.134 5.961 1.00 0.00 C flip ATOM 327 NE2 HIS A 106 -0.266 1.034 6.073 1.00 0.00 N flip ATOM 0 H HIS A 106 -2.321 0.953 2.421 1.00 0.00 H new ATOM 0 HA HIS A 106 -0.250 2.918 1.705 1.00 0.00 H new ATOM 0 HB2 HIS A 106 -0.053 -0.053 2.332 1.00 0.00 H new ATOM 0 HB3 HIS A 106 1.290 1.054 2.120 1.00 0.00 H new ATOM 0 HD1 HIS A 106 1.326 3.092 4.254 1.00 0.00 H new ATOM 0 HD2 HIS A 106 -0.957 -0.399 4.648 1.00 0.00 H new ATOM 0 HE1 HIS A 106 0.742 2.781 6.776 1.00 0.00 H new ATOM 336 N ASN A 107 0.093 2.242 -0.654 1.00 0.00 N ATOM 337 CA ASN A 107 0.196 1.930 -2.071 1.00 0.00 C ATOM 338 C ASN A 107 1.644 1.678 -2.469 1.00 0.00 C ATOM 339 O ASN A 107 2.534 2.475 -2.171 1.00 0.00 O ATOM 340 CB ASN A 107 -0.394 3.067 -2.907 1.00 0.00 C ATOM 341 CG ASN A 107 -1.781 3.484 -2.441 1.00 0.00 C ATOM 342 OD1 ASN A 107 -2.561 2.531 -1.935 1.00 0.00 O flip ATOM 343 ND2 ASN A 107 -2.149 4.655 -2.538 1.00 0.00 N flip ATOM 0 H ASN A 107 0.579 3.093 -0.371 1.00 0.00 H new ATOM 0 HA ASN A 107 -0.372 1.020 -2.262 1.00 0.00 H new ATOM 0 HB2 ASN A 107 0.273 3.928 -2.863 1.00 0.00 H new ATOM 0 HB3 ASN A 107 -0.445 2.756 -3.950 1.00 0.00 H new ATOM 0 HD21 ASN A 107 -1.521 5.356 -2.932 1.00 0.00 H new ATOM 0 HD22 ASN A 107 -3.082 4.924 -2.225 1.00 0.00 H new ATOM 350 N CYS A 108 1.865 0.558 -3.146 1.00 0.00 N ATOM 351 CA CYS A 108 3.195 0.173 -3.591 1.00 0.00 C ATOM 352 C CYS A 108 3.838 1.273 -4.429 1.00 0.00 C ATOM 353 O CYS A 108 3.264 1.734 -5.414 1.00 0.00 O ATOM 354 CB CYS A 108 3.114 -1.114 -4.407 1.00 0.00 C ATOM 355 SG CYS A 108 4.715 -1.829 -4.836 1.00 0.00 S ATOM 0 H CYS A 108 1.132 -0.104 -3.400 1.00 0.00 H new ATOM 0 HA CYS A 108 3.814 0.011 -2.709 1.00 0.00 H new ATOM 0 HB2 CYS A 108 2.540 -1.851 -3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 108 2.562 -0.913 -5.325 1.00 0.00 H new ATOM 0 HG CYS A 108 4.721 -3.093 -4.532 1.00 0.00 H new ATOM 360 N SER A 109 5.034 1.684 -4.030 1.00 0.00 N ATOM 361 CA SER A 109 5.764 2.729 -4.739 1.00 0.00 C ATOM 362 C SER A 109 6.106 2.307 -6.168 1.00 0.00 C ATOM 363 O SER A 109 6.497 3.139 -6.988 1.00 0.00 O ATOM 364 CB SER A 109 7.047 3.075 -3.983 1.00 0.00 C ATOM 365 OG SER A 109 7.703 4.184 -4.572 1.00 0.00 O ATOM 0 H SER A 109 5.522 1.309 -3.216 1.00 0.00 H new ATOM 0 HA SER A 109 5.120 3.607 -4.791 1.00 0.00 H new ATOM 0 HB2 SER A 109 6.811 3.299 -2.943 1.00 0.00 H new ATOM 0 HB3 SER A 109 7.715 2.213 -3.980 1.00 0.00 H new ATOM 0 HG SER A 109 8.621 4.239 -4.233 1.00 0.00 H new ATOM 371 N TYR A 110 5.961 1.016 -6.467 1.00 0.00 N ATOM 372 CA TYR A 110 6.280 0.505 -7.794 1.00 0.00 C ATOM 373 C TYR A 110 5.026 0.228 -8.627 1.00 0.00 C ATOM 374 O TYR A 110 4.606 1.069 -9.421 1.00 0.00 O ATOM 375 CB TYR A 110 7.125 -0.765 -7.678 1.00 0.00 C ATOM 376 CG TYR A 110 8.475 -0.538 -7.034 1.00 0.00 C ATOM 377 CD1 TYR A 110 8.628 -0.588 -5.653 1.00 0.00 C ATOM 378 CD2 TYR A 110 9.598 -0.269 -7.807 1.00 0.00 C ATOM 379 CE1 TYR A 110 9.860 -0.379 -5.062 1.00 0.00 C ATOM 380 CE2 TYR A 110 10.834 -0.060 -7.224 1.00 0.00 C ATOM 381 CZ TYR A 110 10.958 -0.114 -5.851 1.00 0.00 C ATOM 382 OH TYR A 110 12.187 0.094 -5.267 1.00 0.00 O ATOM 0 H TYR A 110 5.626 0.311 -5.810 1.00 0.00 H new ATOM 0 HA TYR A 110 6.848 1.278 -8.311 1.00 0.00 H new ATOM 0 HB2 TYR A 110 6.575 -1.506 -7.097 1.00 0.00 H new ATOM 0 HB3 TYR A 110 7.272 -1.185 -8.673 1.00 0.00 H new ATOM 0 HD1 TYR A 110 7.769 -0.794 -5.031 1.00 0.00 H new ATOM 0 HD2 TYR A 110 9.504 -0.222 -8.882 1.00 0.00 H new ATOM 0 HE1 TYR A 110 9.961 -0.423 -3.988 1.00 0.00 H new ATOM 0 HE2 TYR A 110 11.697 0.144 -7.840 1.00 0.00 H new ATOM 0 HH TYR A 110 12.855 0.267 -5.963 1.00 0.00 H new ATOM 392 N CYS A 111 4.426 -0.949 -8.444 1.00 0.00 N ATOM 393 CA CYS A 111 3.234 -1.321 -9.207 1.00 0.00 C ATOM 394 C CYS A 111 1.994 -0.534 -8.773 1.00 0.00 C ATOM 395 O CYS A 111 0.922 -0.691 -9.358 1.00 0.00 O ATOM 396 CB CYS A 111 2.972 -2.830 -9.111 1.00 0.00 C ATOM 397 SG CYS A 111 3.078 -3.519 -7.426 1.00 0.00 S ATOM 0 H CYS A 111 4.742 -1.656 -7.780 1.00 0.00 H new ATOM 0 HA CYS A 111 3.433 -1.063 -10.247 1.00 0.00 H new ATOM 0 HB2 CYS A 111 1.980 -3.038 -9.512 1.00 0.00 H new ATOM 0 HB3 CYS A 111 3.689 -3.350 -9.747 1.00 0.00 H new ATOM 0 HG CYS A 111 3.699 -2.679 -6.652 1.00 0.00 H new ATOM 402 N GLN A 112 2.135 0.307 -7.750 1.00 0.00 N ATOM 403 CA GLN A 112 1.021 1.122 -7.274 1.00 0.00 C ATOM 404 C GLN A 112 -0.094 0.269 -6.670 1.00 0.00 C ATOM 405 O GLN A 112 -1.197 0.763 -6.436 1.00 0.00 O ATOM 406 CB GLN A 112 0.462 1.969 -8.418 1.00 0.00 C ATOM 407 CG GLN A 112 1.498 2.865 -9.075 1.00 0.00 C ATOM 408 CD GLN A 112 2.165 3.806 -8.091 1.00 0.00 C ATOM 409 OE1 GLN A 112 3.278 3.365 -7.513 1.00 0.00 O flip ATOM 410 NE2 GLN A 112 1.690 4.916 -7.854 1.00 0.00 N flip ATOM 0 H GLN A 112 3.006 0.441 -7.237 1.00 0.00 H new ATOM 0 HA GLN A 112 1.405 1.773 -6.489 1.00 0.00 H new ATOM 0 HB2 GLN A 112 0.035 1.309 -9.172 1.00 0.00 H new ATOM 0 HB3 GLN A 112 -0.351 2.587 -8.037 1.00 0.00 H new ATOM 0 HG2 GLN A 112 2.258 2.246 -9.552 1.00 0.00 H new ATOM 0 HG3 GLN A 112 1.021 3.448 -9.863 1.00 0.00 H new ATOM 0 HE21 GLN A 112 0.833 5.214 -8.320 1.00 0.00 H new ATOM 0 HE22 GLN A 112 2.153 5.538 -7.191 1.00 0.00 H new ATOM 419 N THR A 113 0.187 -1.005 -6.416 1.00 0.00 N ATOM 420 CA THR A 113 -0.808 -1.895 -5.835 1.00 0.00 C ATOM 421 C THR A 113 -1.183 -1.446 -4.427 1.00 0.00 C ATOM 422 O THR A 113 -0.312 -1.134 -3.614 1.00 0.00 O ATOM 423 CB THR A 113 -0.308 -3.352 -5.777 1.00 0.00 C ATOM 424 OG1 THR A 113 0.140 -3.769 -7.072 1.00 0.00 O ATOM 425 CG2 THR A 113 -1.413 -4.284 -5.295 1.00 0.00 C ATOM 0 H THR A 113 1.090 -1.441 -6.602 1.00 0.00 H new ATOM 0 HA THR A 113 -1.684 -1.850 -6.482 1.00 0.00 H new ATOM 0 HB THR A 113 0.522 -3.400 -5.072 1.00 0.00 H new ATOM 0 HG1 THR A 113 1.079 -4.046 -7.020 1.00 0.00 H new ATOM 0 HG21 THR A 113 -1.038 -5.307 -5.262 1.00 0.00 H new ATOM 0 HG22 THR A 113 -1.734 -3.983 -4.298 1.00 0.00 H new ATOM 0 HG23 THR A 113 -2.259 -4.230 -5.980 1.00 0.00 H new ATOM 433 N LYS A 114 -2.480 -1.412 -4.144 1.00 0.00 N ATOM 434 CA LYS A 114 -2.962 -1.003 -2.831 1.00 0.00 C ATOM 435 C LYS A 114 -2.916 -2.174 -1.862 1.00 0.00 C ATOM 436 O LYS A 114 -3.624 -3.165 -2.035 1.00 0.00 O ATOM 437 CB LYS A 114 -4.388 -0.463 -2.931 1.00 0.00 C ATOM 438 CG LYS A 114 -4.550 0.637 -3.967 1.00 0.00 C ATOM 439 CD LYS A 114 -5.981 1.144 -4.026 1.00 0.00 C ATOM 440 CE LYS A 114 -6.136 2.256 -5.050 1.00 0.00 C ATOM 441 NZ LYS A 114 -5.783 1.801 -6.423 1.00 0.00 N ATOM 0 H LYS A 114 -3.215 -1.662 -4.805 1.00 0.00 H new ATOM 0 HA LYS A 114 -2.313 -0.211 -2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 114 -5.062 -1.284 -3.176 1.00 0.00 H new ATOM 0 HB3 LYS A 114 -4.692 -0.081 -1.957 1.00 0.00 H new ATOM 0 HG2 LYS A 114 -3.880 1.463 -3.729 1.00 0.00 H new ATOM 0 HG3 LYS A 114 -4.256 0.261 -4.947 1.00 0.00 H new ATOM 0 HD2 LYS A 114 -6.650 0.321 -4.277 1.00 0.00 H new ATOM 0 HD3 LYS A 114 -6.280 1.509 -3.043 1.00 0.00 H new ATOM 0 HE2 LYS A 114 -7.164 2.617 -5.041 1.00 0.00 H new ATOM 0 HE3 LYS A 114 -5.500 3.097 -4.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 114 -6.106 2.506 -7.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 114 -4.752 1.690 -6.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 114 -6.244 0.889 -6.616 1.00 0.00 H new ATOM 455 N PHE A 115 -2.077 -2.056 -0.841 1.00 0.00 N ATOM 456 CA PHE A 115 -1.930 -3.112 0.151 1.00 0.00 C ATOM 457 C PHE A 115 -2.071 -2.569 1.568 1.00 0.00 C ATOM 458 O PHE A 115 -1.977 -1.363 1.799 1.00 0.00 O ATOM 459 CB PHE A 115 -0.579 -3.808 -0.014 1.00 0.00 C ATOM 460 CG PHE A 115 0.593 -2.871 0.014 1.00 0.00 C ATOM 461 CD1 PHE A 115 0.929 -2.190 1.172 1.00 0.00 C ATOM 462 CD2 PHE A 115 1.365 -2.680 -1.120 1.00 0.00 C ATOM 463 CE1 PHE A 115 2.016 -1.337 1.200 1.00 0.00 C ATOM 464 CE2 PHE A 115 2.451 -1.827 -1.099 1.00 0.00 C ATOM 465 CZ PHE A 115 2.778 -1.155 0.062 1.00 0.00 C ATOM 0 H PHE A 115 -1.488 -1.239 -0.678 1.00 0.00 H new ATOM 0 HA PHE A 115 -2.728 -3.836 -0.012 1.00 0.00 H new ATOM 0 HB2 PHE A 115 -0.462 -4.546 0.780 1.00 0.00 H new ATOM 0 HB3 PHE A 115 -0.574 -4.353 -0.958 1.00 0.00 H new ATOM 0 HD1 PHE A 115 0.335 -2.327 2.063 1.00 0.00 H new ATOM 0 HD2 PHE A 115 1.115 -3.204 -2.031 1.00 0.00 H new ATOM 0 HE1 PHE A 115 2.269 -0.814 2.110 1.00 0.00 H new ATOM 0 HE2 PHE A 115 3.044 -1.686 -1.990 1.00 0.00 H new ATOM 0 HZ PHE A 115 3.628 -0.489 0.081 1.00 0.00 H new ATOM 475 N CYS A 116 -2.299 -3.475 2.514 1.00 0.00 N ATOM 476 CA CYS A 116 -2.467 -3.107 3.912 1.00 0.00 C ATOM 477 C CYS A 116 -1.118 -3.046 4.626 1.00 0.00 C ATOM 478 O CYS A 116 -0.093 -3.436 4.067 1.00 0.00 O ATOM 479 CB CYS A 116 -3.404 -4.095 4.609 1.00 0.00 C ATOM 480 SG CYS A 116 -2.810 -5.814 4.610 1.00 0.00 S ATOM 0 H CYS A 116 -2.372 -4.476 2.333 1.00 0.00 H new ATOM 0 HA CYS A 116 -2.914 -2.114 3.955 1.00 0.00 H new ATOM 0 HB2 CYS A 116 -3.551 -3.773 5.640 1.00 0.00 H new ATOM 0 HB3 CYS A 116 -4.378 -4.060 4.122 1.00 0.00 H new ATOM 0 HG CYS A 116 -3.412 -6.481 5.549 1.00 0.00 H new ATOM 485 N ALA A 117 -1.128 -2.563 5.860 1.00 0.00 N ATOM 486 CA ALA A 117 0.096 -2.429 6.647 1.00 0.00 C ATOM 487 C ALA A 117 0.908 -3.724 6.707 1.00 0.00 C ATOM 488 O ALA A 117 2.127 -3.686 6.876 1.00 0.00 O ATOM 489 CB ALA A 117 -0.243 -1.956 8.053 1.00 0.00 C ATOM 0 H ALA A 117 -1.973 -2.255 6.342 1.00 0.00 H new ATOM 0 HA ALA A 117 0.720 -1.689 6.146 1.00 0.00 H new ATOM 0 HB1 ALA A 117 0.674 -1.858 8.635 1.00 0.00 H new ATOM 0 HB2 ALA A 117 -0.745 -0.990 8.001 1.00 0.00 H new ATOM 0 HB3 ALA A 117 -0.901 -2.681 8.532 1.00 0.00 H new ATOM 495 N ARG A 118 0.246 -4.870 6.563 1.00 0.00 N ATOM 496 CA ARG A 118 0.946 -6.154 6.635 1.00 0.00 C ATOM 497 C ARG A 118 1.339 -6.686 5.257 1.00 0.00 C ATOM 498 O ARG A 118 2.116 -7.635 5.158 1.00 0.00 O ATOM 499 CB ARG A 118 0.095 -7.188 7.375 1.00 0.00 C ATOM 500 CG ARG A 118 -1.279 -7.404 6.769 1.00 0.00 C ATOM 501 CD ARG A 118 -1.986 -8.592 7.400 1.00 0.00 C ATOM 502 NE ARG A 118 -1.325 -9.855 7.084 1.00 0.00 N ATOM 503 CZ ARG A 118 -1.698 -11.027 7.585 1.00 0.00 C ATOM 504 NH1 ARG A 118 -2.718 -11.097 8.429 1.00 0.00 N ATOM 505 NH2 ARG A 118 -1.050 -12.133 7.242 1.00 0.00 N ATOM 0 H ARG A 118 -0.758 -4.938 6.398 1.00 0.00 H new ATOM 0 HA ARG A 118 1.868 -5.980 7.189 1.00 0.00 H new ATOM 0 HB2 ARG A 118 0.628 -8.139 7.389 1.00 0.00 H new ATOM 0 HB3 ARG A 118 -0.022 -6.872 8.412 1.00 0.00 H new ATOM 0 HG2 ARG A 118 -1.883 -6.506 6.904 1.00 0.00 H new ATOM 0 HG3 ARG A 118 -1.183 -7.565 5.695 1.00 0.00 H new ATOM 0 HD2 ARG A 118 -2.019 -8.461 8.482 1.00 0.00 H new ATOM 0 HD3 ARG A 118 -3.018 -8.626 7.051 1.00 0.00 H new ATOM 0 HE ARG A 118 -0.532 -9.836 6.442 1.00 0.00 H new ATOM 0 HH11 ARG A 118 -3.219 -10.249 8.695 1.00 0.00 H new ATOM 0 HH12 ARG A 118 -3.002 -11.999 8.812 1.00 0.00 H new ATOM 0 HH21 ARG A 118 -0.265 -12.083 6.593 1.00 0.00 H new ATOM 0 HH22 ARG A 118 -1.337 -13.033 7.627 1.00 0.00 H new ATOM 519 N CYS A 119 0.810 -6.083 4.198 1.00 0.00 N ATOM 520 CA CYS A 119 1.139 -6.521 2.845 1.00 0.00 C ATOM 521 C CYS A 119 2.105 -5.552 2.169 1.00 0.00 C ATOM 522 O CYS A 119 2.076 -5.378 0.950 1.00 0.00 O ATOM 523 CB CYS A 119 -0.128 -6.672 2.005 1.00 0.00 C ATOM 524 SG CYS A 119 -1.094 -8.164 2.392 1.00 0.00 S ATOM 0 H CYS A 119 0.159 -5.299 4.247 1.00 0.00 H new ATOM 0 HA CYS A 119 1.629 -7.492 2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 119 -0.758 -5.795 2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 119 0.147 -6.692 0.950 1.00 0.00 H new ATOM 0 HG CYS A 119 -2.128 -7.838 3.109 1.00 0.00 H new ATOM 529 N GLY A 120 2.966 -4.933 2.967 1.00 0.00 N ATOM 530 CA GLY A 120 3.936 -3.994 2.434 1.00 0.00 C ATOM 531 C GLY A 120 4.979 -3.591 3.459 1.00 0.00 C ATOM 532 O GLY A 120 5.092 -4.213 4.515 1.00 0.00 O ATOM 0 H GLY A 120 3.010 -5.065 3.977 1.00 0.00 H new ATOM 0 HA2 GLY A 120 4.432 -4.439 1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 120 3.417 -3.103 2.079 1.00 0.00 H new ATOM 536 N GLY A 121 5.742 -2.548 3.148 1.00 0.00 N ATOM 537 CA GLY A 121 6.770 -2.084 4.063 1.00 0.00 C ATOM 538 C GLY A 121 7.032 -0.596 3.942 1.00 0.00 C ATOM 539 O GLY A 121 7.015 -0.042 2.842 1.00 0.00 O ATOM 0 H GLY A 121 5.668 -2.016 2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 121 6.471 -2.314 5.086 1.00 0.00 H new ATOM 0 HA3 GLY A 121 7.695 -2.628 3.871 1.00 0.00 H new ATOM 543 N ARG A 122 7.274 0.052 5.077 1.00 0.00 N ATOM 544 CA ARG A 122 7.543 1.486 5.101 1.00 0.00 C ATOM 545 C ARG A 122 9.033 1.761 4.919 1.00 0.00 C ATOM 546 O ARG A 122 9.874 1.099 5.527 1.00 0.00 O ATOM 547 CB ARG A 122 7.064 2.094 6.422 1.00 0.00 C ATOM 548 CG ARG A 122 7.787 1.540 7.638 1.00 0.00 C ATOM 549 CD ARG A 122 7.289 2.179 8.925 1.00 0.00 C ATOM 550 NE ARG A 122 5.850 2.002 9.101 1.00 0.00 N ATOM 551 CZ ARG A 122 5.298 0.903 9.604 1.00 0.00 C ATOM 552 NH1 ARG A 122 6.061 -0.119 9.970 1.00 0.00 N ATOM 553 NH2 ARG A 122 3.982 0.824 9.743 1.00 0.00 N ATOM 0 H ARG A 122 7.289 -0.394 5.994 1.00 0.00 H new ATOM 0 HA ARG A 122 6.999 1.946 4.276 1.00 0.00 H new ATOM 0 HB2 ARG A 122 7.202 3.175 6.387 1.00 0.00 H new ATOM 0 HB3 ARG A 122 5.995 1.913 6.530 1.00 0.00 H new ATOM 0 HG2 ARG A 122 7.643 0.461 7.687 1.00 0.00 H new ATOM 0 HG3 ARG A 122 8.858 1.714 7.536 1.00 0.00 H new ATOM 0 HD2 ARG A 122 7.815 1.742 9.774 1.00 0.00 H new ATOM 0 HD3 ARG A 122 7.525 3.243 8.917 1.00 0.00 H new ATOM 0 HE ARG A 122 5.234 2.765 8.822 1.00 0.00 H new ATOM 0 HH11 ARG A 122 7.074 -0.062 9.866 1.00 0.00 H new ATOM 0 HH12 ARG A 122 5.634 -0.961 10.356 1.00 0.00 H new ATOM 0 HH21 ARG A 122 3.392 1.608 9.464 1.00 0.00 H new ATOM 0 HH22 ARG A 122 3.560 -0.020 10.129 1.00 0.00 H new ATOM 700 N MET A 131 7.513 6.294 1.192 1.00 0.00 N ATOM 701 CA MET A 131 6.839 5.468 0.198 1.00 0.00 C ATOM 702 C MET A 131 6.692 4.040 0.692 1.00 0.00 C ATOM 703 O MET A 131 7.571 3.504 1.367 1.00 0.00 O ATOM 704 CB MET A 131 7.601 5.481 -1.125 1.00 0.00 C ATOM 705 CG MET A 131 9.025 4.961 -1.015 1.00 0.00 C ATOM 706 SD MET A 131 9.838 4.815 -2.617 1.00 0.00 S ATOM 707 CE MET A 131 11.349 3.971 -2.153 1.00 0.00 C ATOM 0 HA MET A 131 5.846 5.888 0.036 1.00 0.00 H new ATOM 0 HB2 MET A 131 7.058 4.877 -1.853 1.00 0.00 H new ATOM 0 HB3 MET A 131 7.625 6.500 -1.511 1.00 0.00 H new ATOM 0 HG2 MET A 131 9.604 5.630 -0.378 1.00 0.00 H new ATOM 0 HG3 MET A 131 9.015 3.986 -0.527 1.00 0.00 H new ATOM 0 HE1 MET A 131 11.962 3.808 -3.040 1.00 0.00 H new ATOM 0 HE2 MET A 131 11.901 4.580 -1.438 1.00 0.00 H new ATOM 0 HE3 MET A 131 11.105 3.011 -1.699 1.00 0.00 H new ATOM 717 N TRP A 132 5.568 3.433 0.349 1.00 0.00 N ATOM 718 CA TRP A 132 5.280 2.067 0.754 1.00 0.00 C ATOM 719 C TRP A 132 5.422 1.101 -0.416 1.00 0.00 C ATOM 720 O TRP A 132 4.986 1.393 -1.529 1.00 0.00 O ATOM 721 CB TRP A 132 3.873 1.982 1.343 1.00 0.00 C ATOM 722 CG TRP A 132 3.799 2.467 2.755 1.00 0.00 C ATOM 723 CD1 TRP A 132 3.793 3.763 3.183 1.00 0.00 C ATOM 724 CD2 TRP A 132 3.721 1.655 3.928 1.00 0.00 C ATOM 725 NE1 TRP A 132 3.715 3.805 4.555 1.00 0.00 N ATOM 726 CE2 TRP A 132 3.670 2.521 5.035 1.00 0.00 C ATOM 727 CE3 TRP A 132 3.689 0.276 4.147 1.00 0.00 C ATOM 728 CZ2 TRP A 132 3.587 2.052 6.343 1.00 0.00 C ATOM 729 CZ3 TRP A 132 3.608 -0.190 5.445 1.00 0.00 C ATOM 730 CH2 TRP A 132 3.558 0.696 6.529 1.00 0.00 C ATOM 0 H TRP A 132 4.836 3.868 -0.212 1.00 0.00 H new ATOM 0 HA TRP A 132 6.005 1.779 1.515 1.00 0.00 H new ATOM 0 HB2 TRP A 132 3.192 2.569 0.727 1.00 0.00 H new ATOM 0 HB3 TRP A 132 3.530 0.948 1.302 1.00 0.00 H new ATOM 0 HD1 TRP A 132 3.842 4.628 2.539 1.00 0.00 H new ATOM 0 HE1 TRP A 132 3.694 4.652 5.123 1.00 0.00 H new ATOM 0 HE3 TRP A 132 3.727 -0.414 3.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 132 3.547 2.733 7.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 132 3.583 -1.254 5.627 1.00 0.00 H new ATOM 0 HH2 TRP A 132 3.495 0.301 7.532 1.00 0.00 H new ATOM 741 N VAL A 133 6.035 -0.049 -0.156 1.00 0.00 N ATOM 742 CA VAL A 133 6.234 -1.066 -1.182 1.00 0.00 C ATOM 743 C VAL A 133 5.742 -2.426 -0.695 1.00 0.00 C ATOM 744 O VAL A 133 6.074 -2.857 0.410 1.00 0.00 O ATOM 745 CB VAL A 133 7.720 -1.178 -1.579 1.00 0.00 C ATOM 746 CG1 VAL A 133 7.921 -2.267 -2.623 1.00 0.00 C ATOM 747 CG2 VAL A 133 8.235 0.158 -2.092 1.00 0.00 C ATOM 0 H VAL A 133 6.404 -0.301 0.761 1.00 0.00 H new ATOM 0 HA VAL A 133 5.658 -0.762 -2.056 1.00 0.00 H new ATOM 0 HB VAL A 133 8.291 -1.451 -0.692 1.00 0.00 H new ATOM 0 HG11 VAL A 133 8.977 -2.327 -2.887 1.00 0.00 H new ATOM 0 HG12 VAL A 133 7.593 -3.224 -2.218 1.00 0.00 H new ATOM 0 HG13 VAL A 133 7.337 -2.030 -3.513 1.00 0.00 H new ATOM 0 HG21 VAL A 133 9.285 0.062 -2.368 1.00 0.00 H new ATOM 0 HG22 VAL A 133 7.657 0.460 -2.965 1.00 0.00 H new ATOM 0 HG23 VAL A 133 8.133 0.911 -1.311 1.00 0.00 H new ATOM 757 N CYS A 134 4.948 -3.099 -1.524 1.00 0.00 N ATOM 758 CA CYS A 134 4.411 -4.407 -1.165 1.00 0.00 C ATOM 759 C CYS A 134 5.531 -5.399 -0.885 1.00 0.00 C ATOM 760 O CYS A 134 6.621 -5.310 -1.451 1.00 0.00 O ATOM 761 CB CYS A 134 3.495 -4.947 -2.267 1.00 0.00 C ATOM 762 SG CYS A 134 4.316 -5.228 -3.869 1.00 0.00 S ATOM 0 H CYS A 134 4.664 -2.762 -2.444 1.00 0.00 H new ATOM 0 HA CYS A 134 3.823 -4.282 -0.256 1.00 0.00 H new ATOM 0 HB2 CYS A 134 3.057 -5.886 -1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 134 2.673 -4.246 -2.413 1.00 0.00 H new ATOM 0 HG CYS A 134 3.451 -5.685 -4.725 1.00 0.00 H new ATOM 767 N ASN A 135 5.240 -6.347 -0.003 1.00 0.00 N ATOM 768 CA ASN A 135 6.200 -7.376 0.390 1.00 0.00 C ATOM 769 C ASN A 135 6.770 -8.133 -0.813 1.00 0.00 C ATOM 770 O ASN A 135 7.802 -8.794 -0.700 1.00 0.00 O ATOM 771 CB ASN A 135 5.542 -8.363 1.355 1.00 0.00 C ATOM 772 CG ASN A 135 5.018 -7.687 2.606 1.00 0.00 C ATOM 773 OD1 ASN A 135 5.559 -6.674 3.052 1.00 0.00 O ATOM 774 ND2 ASN A 135 3.957 -8.242 3.179 1.00 0.00 N ATOM 0 H ASN A 135 4.335 -6.426 0.460 1.00 0.00 H new ATOM 0 HA ASN A 135 7.031 -6.870 0.882 1.00 0.00 H new ATOM 0 HB2 ASN A 135 4.721 -8.870 0.848 1.00 0.00 H new ATOM 0 HB3 ASN A 135 6.265 -9.129 1.635 1.00 0.00 H new ATOM 0 HD21 ASN A 135 3.558 -7.829 4.022 1.00 0.00 H new ATOM 0 HD22 ASN A 135 3.540 -9.081 2.776 1.00 0.00 H new ATOM 781 N LEU A 136 6.103 -8.037 -1.960 1.00 0.00 N ATOM 782 CA LEU A 136 6.561 -8.727 -3.163 1.00 0.00 C ATOM 783 C LEU A 136 7.651 -7.930 -3.872 1.00 0.00 C ATOM 784 O LEU A 136 8.625 -8.497 -4.367 1.00 0.00 O ATOM 785 CB LEU A 136 5.388 -8.960 -4.114 1.00 0.00 C ATOM 786 CG LEU A 136 4.081 -9.375 -3.438 1.00 0.00 C ATOM 787 CD1 LEU A 136 3.063 -9.830 -4.470 1.00 0.00 C ATOM 788 CD2 LEU A 136 4.336 -10.468 -2.415 1.00 0.00 C ATOM 0 H LEU A 136 5.249 -7.492 -2.082 1.00 0.00 H new ATOM 0 HA LEU A 136 6.979 -9.688 -2.862 1.00 0.00 H new ATOM 0 HB2 LEU A 136 5.212 -8.046 -4.681 1.00 0.00 H new ATOM 0 HB3 LEU A 136 5.669 -9.731 -4.832 1.00 0.00 H new ATOM 0 HG LEU A 136 3.672 -8.508 -2.919 1.00 0.00 H new ATOM 0 HD11 LEU A 136 2.141 -10.121 -3.967 1.00 0.00 H new ATOM 0 HD12 LEU A 136 2.857 -9.014 -5.163 1.00 0.00 H new ATOM 0 HD13 LEU A 136 3.460 -10.682 -5.021 1.00 0.00 H new ATOM 0 HD21 LEU A 136 3.395 -10.752 -1.943 1.00 0.00 H new ATOM 0 HD22 LEU A 136 4.770 -11.336 -2.911 1.00 0.00 H new ATOM 0 HD23 LEU A 136 5.027 -10.102 -1.656 1.00 0.00 H new ATOM 800 N CYS A 137 7.482 -6.615 -3.918 1.00 0.00 N ATOM 801 CA CYS A 137 8.461 -5.743 -4.558 1.00 0.00 C ATOM 802 C CYS A 137 9.593 -5.420 -3.591 1.00 0.00 C ATOM 803 O CYS A 137 10.758 -5.341 -3.980 1.00 0.00 O ATOM 804 CB CYS A 137 7.797 -4.447 -5.034 1.00 0.00 C ATOM 805 SG CYS A 137 6.766 -4.638 -6.525 1.00 0.00 S ATOM 0 H CYS A 137 6.678 -6.129 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 137 8.871 -6.265 -5.423 1.00 0.00 H new ATOM 0 HB2 CYS A 137 7.180 -4.051 -4.228 1.00 0.00 H new ATOM 0 HB3 CYS A 137 8.572 -3.707 -5.235 1.00 0.00 H new ATOM 0 HG CYS A 137 5.544 -4.913 -6.176 1.00 0.00 H new ATOM 810 N ARG A 138 9.234 -5.236 -2.326 1.00 0.00 N ATOM 811 CA ARG A 138 10.204 -4.925 -1.285 1.00 0.00 C ATOM 812 C ARG A 138 11.184 -6.078 -1.083 1.00 0.00 C ATOM 813 O ARG A 138 12.360 -5.862 -0.791 1.00 0.00 O ATOM 814 CB ARG A 138 9.478 -4.622 0.026 1.00 0.00 C ATOM 815 CG ARG A 138 10.400 -4.180 1.149 1.00 0.00 C ATOM 816 CD ARG A 138 9.651 -4.063 2.466 1.00 0.00 C ATOM 817 NE ARG A 138 9.164 -5.357 2.935 1.00 0.00 N ATOM 818 CZ ARG A 138 9.908 -6.219 3.623 1.00 0.00 C ATOM 819 NH1 ARG A 138 11.173 -5.935 3.901 1.00 0.00 N ATOM 820 NH2 ARG A 138 9.386 -7.370 4.027 1.00 0.00 N ATOM 0 H ARG A 138 8.271 -5.298 -1.996 1.00 0.00 H new ATOM 0 HA ARG A 138 10.771 -4.049 -1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 138 8.737 -3.842 -0.151 1.00 0.00 H new ATOM 0 HB3 ARG A 138 8.934 -5.512 0.344 1.00 0.00 H new ATOM 0 HG2 ARG A 138 11.216 -4.895 1.255 1.00 0.00 H new ATOM 0 HG3 ARG A 138 10.849 -3.219 0.897 1.00 0.00 H new ATOM 0 HD2 ARG A 138 10.308 -3.628 3.219 1.00 0.00 H new ATOM 0 HD3 ARG A 138 8.809 -3.381 2.345 1.00 0.00 H new ATOM 0 HE ARG A 138 8.200 -5.614 2.723 1.00 0.00 H new ATOM 0 HH11 ARG A 138 11.579 -5.053 3.587 1.00 0.00 H new ATOM 0 HH12 ARG A 138 11.740 -6.598 4.429 1.00 0.00 H new ATOM 0 HH21 ARG A 138 8.415 -7.594 3.810 1.00 0.00 H new ATOM 0 HH22 ARG A 138 9.956 -8.031 4.554 1.00 0.00 H new ATOM 834 N LYS A 139 10.692 -7.304 -1.243 1.00 0.00 N ATOM 835 CA LYS A 139 11.522 -8.492 -1.069 1.00 0.00 C ATOM 836 C LYS A 139 12.198 -8.891 -2.379 1.00 0.00 C ATOM 837 O LYS A 139 13.420 -9.017 -2.444 1.00 0.00 O ATOM 838 CB LYS A 139 10.674 -9.653 -0.545 1.00 0.00 C ATOM 839 CG LYS A 139 11.454 -10.942 -0.342 1.00 0.00 C ATOM 840 CD LYS A 139 10.550 -12.068 0.132 1.00 0.00 C ATOM 841 CE LYS A 139 11.320 -13.366 0.315 1.00 0.00 C ATOM 842 NZ LYS A 139 12.394 -13.237 1.337 1.00 0.00 N ATOM 0 H LYS A 139 9.723 -7.500 -1.493 1.00 0.00 H new ATOM 0 HA LYS A 139 12.300 -8.256 -0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 139 10.221 -9.361 0.402 1.00 0.00 H new ATOM 0 HB3 LYS A 139 9.859 -9.839 -1.244 1.00 0.00 H new ATOM 0 HG2 LYS A 139 11.935 -11.229 -1.277 1.00 0.00 H new ATOM 0 HG3 LYS A 139 12.247 -10.778 0.388 1.00 0.00 H new ATOM 0 HD2 LYS A 139 10.081 -11.786 1.075 1.00 0.00 H new ATOM 0 HD3 LYS A 139 9.748 -12.219 -0.590 1.00 0.00 H new ATOM 0 HE2 LYS A 139 10.631 -14.158 0.611 1.00 0.00 H new ATOM 0 HE3 LYS A 139 11.759 -13.664 -0.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 139 12.758 -14.181 1.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 139 13.167 -12.655 0.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 139 12.008 -12.785 2.191 1.00 0.00 H new ATOM 856 N GLN A 140 11.395 -9.089 -3.420 1.00 0.00 N ATOM 857 CA GLN A 140 11.919 -9.480 -4.724 1.00 0.00 C ATOM 858 C GLN A 140 13.051 -8.558 -5.164 1.00 0.00 C ATOM 859 O GLN A 140 13.972 -8.983 -5.863 1.00 0.00 O ATOM 860 CB GLN A 140 10.806 -9.473 -5.773 1.00 0.00 C ATOM 861 CG GLN A 140 11.292 -9.827 -7.169 1.00 0.00 C ATOM 862 CD GLN A 140 10.161 -9.910 -8.178 1.00 0.00 C ATOM 863 OE1 GLN A 140 9.807 -8.917 -8.813 1.00 0.00 O ATOM 864 NE2 GLN A 140 9.590 -11.099 -8.329 1.00 0.00 N ATOM 0 H GLN A 140 10.381 -8.985 -3.386 1.00 0.00 H new ATOM 0 HA GLN A 140 12.316 -10.491 -4.631 1.00 0.00 H new ATOM 0 HB2 GLN A 140 10.032 -10.180 -5.475 1.00 0.00 H new ATOM 0 HB3 GLN A 140 10.344 -8.486 -5.796 1.00 0.00 H new ATOM 0 HG2 GLN A 140 12.014 -9.080 -7.499 1.00 0.00 H new ATOM 0 HG3 GLN A 140 11.815 -10.783 -7.136 1.00 0.00 H new ATOM 0 HE21 GLN A 140 9.917 -11.895 -7.781 1.00 0.00 H new ATOM 0 HE22 GLN A 140 8.825 -11.217 -8.993 1.00 0.00 H new ATOM 873 N GLN A 141 12.978 -7.296 -4.756 1.00 0.00 N ATOM 874 CA GLN A 141 14.001 -6.322 -5.115 1.00 0.00 C ATOM 875 C GLN A 141 14.586 -5.666 -3.870 1.00 0.00 C ATOM 876 O GLN A 141 14.931 -4.485 -3.877 1.00 0.00 O ATOM 877 CB GLN A 141 13.418 -5.258 -6.048 1.00 0.00 C ATOM 878 CG GLN A 141 14.472 -4.383 -6.712 1.00 0.00 C ATOM 879 CD GLN A 141 13.877 -3.399 -7.700 1.00 0.00 C ATOM 880 OE1 GLN A 141 13.732 -3.701 -8.885 1.00 0.00 O ATOM 881 NE2 GLN A 141 13.529 -2.212 -7.217 1.00 0.00 N ATOM 0 H GLN A 141 12.224 -6.925 -4.178 1.00 0.00 H new ATOM 0 HA GLN A 141 14.803 -6.846 -5.635 1.00 0.00 H new ATOM 0 HB2 GLN A 141 12.827 -5.749 -6.821 1.00 0.00 H new ATOM 0 HB3 GLN A 141 12.737 -4.624 -5.481 1.00 0.00 H new ATOM 0 HG2 GLN A 141 15.020 -3.835 -5.945 1.00 0.00 H new ATOM 0 HG3 GLN A 141 15.193 -5.017 -7.227 1.00 0.00 H new ATOM 0 HE21 GLN A 141 13.667 -2.004 -6.228 1.00 0.00 H new ATOM 0 HE22 GLN A 141 13.124 -1.509 -7.835 1.00 0.00 H new ATOM 890 N GLU A 142 14.693 -6.444 -2.797 1.00 0.00 N ATOM 891 CA GLU A 142 15.238 -5.944 -1.542 1.00 0.00 C ATOM 892 C GLU A 142 16.602 -5.293 -1.758 1.00 0.00 C ATOM 893 O GLU A 142 16.642 -4.062 -1.971 1.00 0.00 O ATOM 894 CB GLU A 142 15.349 -7.083 -0.523 1.00 0.00 C ATOM 895 CG GLU A 142 16.082 -8.308 -1.049 1.00 0.00 C ATOM 896 CD GLU A 142 15.985 -9.492 -0.107 1.00 0.00 C ATOM 897 OE1 GLU A 142 16.817 -9.584 0.821 1.00 0.00 O ATOM 898 OE2 GLU A 142 15.077 -10.329 -0.297 1.00 0.00 O ATOM 899 OXT GLU A 142 17.619 -6.017 -1.717 1.00 0.00 O ATOM 0 H GLU A 142 14.409 -7.423 -2.773 1.00 0.00 H new ATOM 0 HA GLU A 142 14.558 -5.186 -1.154 1.00 0.00 H new ATOM 0 HB2 GLU A 142 15.865 -6.715 0.364 1.00 0.00 H new ATOM 0 HB3 GLU A 142 14.347 -7.377 -0.210 1.00 0.00 H new ATOM 0 HG2 GLU A 142 15.670 -8.585 -2.019 1.00 0.00 H new ATOM 0 HG3 GLU A 142 17.131 -8.059 -1.208 1.00 0.00 H new