USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 334 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 18 CYS SG : rot 150:sc= 0 USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= 0.105 USER MOD Set 1.3: A 50 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 46 CYS SG : rot -25:sc= 0.185 USER MOD Set 2.2: A 48 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 14 SER OG : rot -101:sc= 0.689 USER MOD Set 3.2: A 33 GLN :FLIP amide:sc= 0.897 F(o=0.79,f=1.6) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= -0.0189 (180deg=-0.146) USER MOD Single : A 38 THR OG1 : rot 150:sc= -2.02! USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -165:sc= -0.349 (180deg=-0.523) USER MOD Single : A 53 LYS NZ :NH3+ -173:sc= -0.449! (180deg=-1!) USER MOD Single : A 55 SER OG : rot 131:sc= -0.4 USER MOD Single : A 56 LYS NZ :NH3+ -168:sc=-0.00991 (180deg=-0.164) USER MOD ----------------------------------------------------------------- ATOM 94 N GLU A 7 -1.807 11.891 -5.396 1.00 0.00 N ATOM 95 CA GLU A 7 -0.674 11.238 -4.721 1.00 0.00 C ATOM 96 C GLU A 7 -1.024 9.815 -4.249 1.00 0.00 C ATOM 97 O GLU A 7 -0.413 9.281 -3.320 1.00 0.00 O ATOM 98 CB GLU A 7 -0.199 12.111 -3.548 1.00 0.00 C ATOM 99 CG GLU A 7 -1.312 12.530 -2.593 1.00 0.00 C ATOM 100 CD GLU A 7 -0.837 13.536 -1.556 1.00 0.00 C ATOM 101 OE1 GLU A 7 -0.632 14.717 -1.914 1.00 0.00 O ATOM 102 OE2 GLU A 7 -0.670 13.161 -0.379 1.00 0.00 O ATOM 0 HA GLU A 7 0.138 11.135 -5.441 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.560 11.566 -2.987 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.280 13.006 -3.946 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.134 12.962 -3.164 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.704 11.648 -2.087 1.00 0.00 H new ATOM 109 N THR A 8 -1.993 9.206 -4.922 1.00 0.00 N ATOM 110 CA THR A 8 -2.358 7.805 -4.679 1.00 0.00 C ATOM 111 C THR A 8 -1.521 6.874 -5.570 1.00 0.00 C ATOM 112 O THR A 8 -1.576 6.960 -6.798 1.00 0.00 O ATOM 113 CB THR A 8 -3.867 7.557 -4.945 1.00 0.00 C ATOM 114 OG1 THR A 8 -4.658 8.328 -4.023 1.00 0.00 O ATOM 115 CG2 THR A 8 -4.224 6.078 -4.813 1.00 0.00 C ATOM 0 H THR A 8 -2.548 9.660 -5.647 1.00 0.00 H new ATOM 0 HA THR A 8 -2.153 7.589 -3.630 1.00 0.00 H new ATOM 0 HB THR A 8 -4.082 7.867 -5.968 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.609 8.169 -4.196 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.288 5.942 -5.006 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.648 5.499 -5.534 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.991 5.736 -3.804 1.00 0.00 H new ATOM 123 N LYS A 9 -0.750 5.986 -4.949 1.00 0.00 N ATOM 124 CA LYS A 9 0.198 5.139 -5.675 1.00 0.00 C ATOM 125 C LYS A 9 -0.261 3.675 -5.687 1.00 0.00 C ATOM 126 O LYS A 9 -0.193 2.990 -4.672 1.00 0.00 O ATOM 127 CB LYS A 9 1.584 5.243 -5.021 1.00 0.00 C ATOM 128 CG LYS A 9 2.693 4.511 -5.775 1.00 0.00 C ATOM 129 CD LYS A 9 3.020 5.192 -7.102 1.00 0.00 C ATOM 130 CE LYS A 9 4.175 4.503 -7.821 1.00 0.00 C ATOM 131 NZ LYS A 9 4.588 5.239 -9.045 1.00 0.00 N ATOM 0 H LYS A 9 -0.762 5.832 -3.941 1.00 0.00 H new ATOM 0 HA LYS A 9 0.248 5.487 -6.707 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.854 6.296 -4.934 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.525 4.845 -4.008 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.589 4.472 -5.156 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.388 3.481 -5.960 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.137 5.185 -7.742 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.275 6.236 -6.922 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.025 4.420 -7.144 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.881 3.488 -8.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.375 4.737 -9.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.785 5.297 -9.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.893 6.199 -8.786 1.00 0.00 H new ATOM 145 N ILE A 10 -0.731 3.202 -6.835 1.00 0.00 N ATOM 146 CA ILE A 10 -1.204 1.817 -6.965 1.00 0.00 C ATOM 147 C ILE A 10 -0.045 0.857 -7.289 1.00 0.00 C ATOM 148 O ILE A 10 0.417 0.778 -8.430 1.00 0.00 O ATOM 149 CB ILE A 10 -2.305 1.698 -8.054 1.00 0.00 C ATOM 150 CG1 ILE A 10 -3.470 2.654 -7.738 1.00 0.00 C ATOM 151 CG2 ILE A 10 -2.804 0.253 -8.164 1.00 0.00 C ATOM 152 CD1 ILE A 10 -4.594 2.617 -8.756 1.00 0.00 C ATOM 0 H ILE A 10 -0.797 3.751 -7.692 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.632 1.534 -6.003 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.875 1.980 -9.015 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.874 2.405 -6.757 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.084 3.672 -7.675 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.575 0.192 -8.932 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.973 -0.400 -8.431 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.220 -0.062 -7.207 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.375 3.318 -8.461 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.207 2.896 -9.736 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.009 1.610 -8.803 1.00 0.00 H new ATOM 164 N VAL A 11 0.435 0.145 -6.270 1.00 0.00 N ATOM 165 CA VAL A 11 1.543 -0.810 -6.433 1.00 0.00 C ATOM 166 C VAL A 11 1.035 -2.262 -6.436 1.00 0.00 C ATOM 167 O VAL A 11 -0.081 -2.543 -6.000 1.00 0.00 O ATOM 168 CB VAL A 11 2.602 -0.639 -5.310 1.00 0.00 C ATOM 169 CG1 VAL A 11 3.216 0.761 -5.348 1.00 0.00 C ATOM 170 CG2 VAL A 11 1.988 -0.928 -3.942 1.00 0.00 C ATOM 0 H VAL A 11 0.076 0.208 -5.317 1.00 0.00 H new ATOM 0 HA VAL A 11 2.007 -0.596 -7.396 1.00 0.00 H new ATOM 0 HB VAL A 11 3.401 -1.360 -5.483 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.955 0.856 -4.552 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.699 0.920 -6.312 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.433 1.506 -5.207 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.746 -0.803 -3.169 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.165 -0.237 -3.759 1.00 0.00 H new ATOM 0 HG23 VAL A 11 1.613 -1.951 -3.920 1.00 0.00 H new ATOM 180 N ASP A 12 1.860 -3.188 -6.925 1.00 0.00 N ATOM 181 CA ASP A 12 1.467 -4.600 -7.011 1.00 0.00 C ATOM 182 C ASP A 12 1.905 -5.389 -5.760 1.00 0.00 C ATOM 183 O ASP A 12 1.234 -6.334 -5.341 1.00 0.00 O ATOM 184 CB ASP A 12 2.063 -5.231 -8.276 1.00 0.00 C ATOM 185 CG ASP A 12 1.483 -6.605 -8.570 1.00 0.00 C ATOM 186 OD1 ASP A 12 0.354 -6.676 -9.094 1.00 0.00 O ATOM 187 OD2 ASP A 12 2.143 -7.622 -8.269 1.00 0.00 O ATOM 0 H ASP A 12 2.800 -2.990 -7.267 1.00 0.00 H new ATOM 0 HA ASP A 12 0.379 -4.645 -7.063 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.881 -4.574 -9.126 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.144 -5.313 -8.162 1.00 0.00 H new ATOM 192 N LYS A 13 3.032 -5.000 -5.169 1.00 0.00 N ATOM 193 CA LYS A 13 3.564 -5.681 -3.978 1.00 0.00 C ATOM 194 C LYS A 13 3.405 -4.820 -2.714 1.00 0.00 C ATOM 195 O LYS A 13 3.553 -3.599 -2.762 1.00 0.00 O ATOM 196 CB LYS A 13 5.038 -6.043 -4.199 1.00 0.00 C ATOM 197 CG LYS A 13 5.258 -7.006 -5.363 1.00 0.00 C ATOM 198 CD LYS A 13 6.729 -7.358 -5.544 1.00 0.00 C ATOM 199 CE LYS A 13 6.942 -8.302 -6.723 1.00 0.00 C ATOM 200 NZ LYS A 13 6.240 -9.602 -6.535 1.00 0.00 N ATOM 0 H LYS A 13 3.600 -4.216 -5.491 1.00 0.00 H new ATOM 0 HA LYS A 13 2.988 -6.594 -3.825 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.605 -5.130 -4.380 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.435 -6.490 -3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.686 -7.918 -5.192 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.877 -6.558 -6.281 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.305 -6.446 -5.699 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.107 -7.822 -4.633 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.585 -7.827 -7.636 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.009 -8.482 -6.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.558 -10.276 -7.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.457 -9.981 -5.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.214 -9.458 -6.622 1.00 0.00 H new ATOM 214 N SER A 14 3.115 -5.473 -1.585 1.00 0.00 N ATOM 215 CA SER A 14 2.854 -4.769 -0.313 1.00 0.00 C ATOM 216 C SER A 14 4.070 -3.977 0.190 1.00 0.00 C ATOM 217 O SER A 14 3.916 -2.896 0.756 1.00 0.00 O ATOM 218 CB SER A 14 2.410 -5.760 0.771 1.00 0.00 C ATOM 219 OG SER A 14 2.214 -5.112 2.019 1.00 0.00 O ATOM 0 H SER A 14 3.054 -6.489 -1.520 1.00 0.00 H new ATOM 0 HA SER A 14 2.055 -4.055 -0.516 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.485 -6.247 0.463 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.161 -6.542 0.880 1.00 0.00 H new ATOM 0 HG SER A 14 2.993 -5.266 2.593 1.00 0.00 H new ATOM 225 N ARG A 15 5.275 -4.521 0.003 1.00 0.00 N ATOM 226 CA ARG A 15 6.502 -3.832 0.429 1.00 0.00 C ATOM 227 C ARG A 15 6.852 -2.657 -0.500 1.00 0.00 C ATOM 228 O ARG A 15 7.314 -2.850 -1.631 1.00 0.00 O ATOM 229 CB ARG A 15 7.690 -4.810 0.507 1.00 0.00 C ATOM 230 CG ARG A 15 7.846 -5.488 1.866 1.00 0.00 C ATOM 231 CD ARG A 15 9.042 -6.433 1.889 1.00 0.00 C ATOM 232 NE ARG A 15 9.304 -6.965 3.226 1.00 0.00 N ATOM 233 CZ ARG A 15 8.907 -8.137 3.645 1.00 0.00 C ATOM 234 NH1 ARG A 15 8.198 -8.908 2.881 1.00 0.00 N ATOM 235 NH2 ARG A 15 9.225 -8.537 4.832 1.00 0.00 N ATOM 0 H ARG A 15 5.430 -5.428 -0.436 1.00 0.00 H new ATOM 0 HA ARG A 15 6.308 -3.431 1.424 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.568 -5.576 -0.258 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.608 -4.270 0.274 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.966 -4.730 2.640 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.938 -6.043 2.102 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.863 -7.259 1.201 1.00 0.00 H new ATOM 0 HD3 ARG A 15 9.926 -5.905 1.531 1.00 0.00 H new ATOM 0 HE ARG A 15 9.832 -6.382 3.875 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.944 -8.602 1.942 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.894 -9.821 3.219 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.785 -7.938 5.439 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.916 -9.452 5.162 1.00 0.00 H new ATOM 249 N VAL A 16 6.617 -1.441 -0.017 1.00 0.00 N ATOM 250 CA VAL A 16 6.967 -0.228 -0.756 1.00 0.00 C ATOM 251 C VAL A 16 8.271 0.384 -0.222 1.00 0.00 C ATOM 252 O VAL A 16 8.295 0.965 0.866 1.00 0.00 O ATOM 253 CB VAL A 16 5.839 0.831 -0.671 1.00 0.00 C ATOM 254 CG1 VAL A 16 6.189 2.060 -1.504 1.00 0.00 C ATOM 255 CG2 VAL A 16 4.498 0.237 -1.109 1.00 0.00 C ATOM 0 H VAL A 16 6.183 -1.267 0.889 1.00 0.00 H new ATOM 0 HA VAL A 16 7.103 -0.518 -1.798 1.00 0.00 H new ATOM 0 HB VAL A 16 5.744 1.143 0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.384 2.791 -1.430 1.00 0.00 H new ATOM 0 HG12 VAL A 16 7.114 2.500 -1.132 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.320 1.768 -2.546 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.722 1.000 -1.040 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.574 -0.112 -2.139 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.242 -0.600 -0.460 1.00 0.00 H new ATOM 265 N ALA A 17 9.351 0.239 -0.981 1.00 0.00 N ATOM 266 CA ALA A 17 10.648 0.801 -0.597 1.00 0.00 C ATOM 267 C ALA A 17 10.731 2.295 -0.940 1.00 0.00 C ATOM 268 O ALA A 17 10.949 2.669 -2.094 1.00 0.00 O ATOM 269 CB ALA A 17 11.774 0.036 -1.282 1.00 0.00 C ATOM 0 H ALA A 17 9.358 -0.264 -1.869 1.00 0.00 H new ATOM 0 HA ALA A 17 10.755 0.700 0.483 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.734 0.462 -0.990 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.736 -1.012 -0.984 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.659 0.110 -2.363 1.00 0.00 H new ATOM 275 N CYS A 18 10.548 3.148 0.062 1.00 0.00 N ATOM 276 CA CYS A 18 10.576 4.600 -0.143 1.00 0.00 C ATOM 277 C CYS A 18 11.951 5.208 0.186 1.00 0.00 C ATOM 278 O CYS A 18 12.320 5.338 1.357 1.00 0.00 O ATOM 279 CB CYS A 18 9.500 5.279 0.713 1.00 0.00 C ATOM 280 SG CYS A 18 9.444 7.080 0.540 1.00 0.00 S ATOM 0 H CYS A 18 10.378 2.863 1.027 1.00 0.00 H new ATOM 0 HA CYS A 18 10.376 4.776 -1.200 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.526 4.869 0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.674 5.031 1.760 1.00 0.00 H new ATOM 0 HG CYS A 18 8.228 7.497 0.732 1.00 0.00 H new ATOM 402 N ARG A 29 15.873 4.431 3.940 1.00 0.00 N ATOM 403 CA ARG A 29 15.110 3.405 3.275 1.00 0.00 C ATOM 404 C ARG A 29 13.918 2.977 4.133 1.00 0.00 C ATOM 405 O ARG A 29 14.007 2.092 4.990 1.00 0.00 O ATOM 406 CB ARG A 29 15.983 2.205 2.923 1.00 0.00 C ATOM 407 CG ARG A 29 16.134 2.009 1.432 1.00 0.00 C ATOM 408 CD ARG A 29 14.788 1.994 0.732 1.00 0.00 C ATOM 409 NE ARG A 29 14.927 1.924 -0.717 1.00 0.00 N ATOM 410 CZ ARG A 29 15.314 0.881 -1.396 1.00 0.00 C ATOM 411 NH1 ARG A 29 15.616 -0.235 -0.813 1.00 0.00 N ATOM 412 NH2 ARG A 29 15.404 0.966 -2.680 1.00 0.00 N ATOM 0 HA ARG A 29 14.730 3.823 2.343 1.00 0.00 H new ATOM 0 HB2 ARG A 29 16.969 2.335 3.370 1.00 0.00 H new ATOM 0 HB3 ARG A 29 15.551 1.306 3.361 1.00 0.00 H new ATOM 0 HG2 ARG A 29 16.750 2.808 1.020 1.00 0.00 H new ATOM 0 HG3 ARG A 29 16.656 1.072 1.239 1.00 0.00 H new ATOM 0 HD2 ARG A 29 14.207 1.141 1.082 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.230 2.891 1.000 1.00 0.00 H new ATOM 0 HE ARG A 29 14.701 2.766 -1.247 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.554 -0.313 0.202 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.916 -1.036 -1.369 1.00 0.00 H new ATOM 0 HH21 ARG A 29 15.174 1.841 -3.151 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.706 0.158 -3.225 1.00 0.00 H new ATOM 426 N VAL A 30 12.817 3.644 3.891 1.00 0.00 N ATOM 427 CA VAL A 30 11.562 3.390 4.610 1.00 0.00 C ATOM 428 C VAL A 30 10.674 2.397 3.843 1.00 0.00 C ATOM 429 O VAL A 30 10.069 2.741 2.828 1.00 0.00 O ATOM 430 CB VAL A 30 10.766 4.700 4.858 1.00 0.00 C ATOM 431 CG1 VAL A 30 9.486 4.421 5.651 1.00 0.00 C ATOM 432 CG2 VAL A 30 11.633 5.729 5.579 1.00 0.00 C ATOM 0 H VAL A 30 12.750 4.383 3.191 1.00 0.00 H new ATOM 0 HA VAL A 30 11.836 2.959 5.573 1.00 0.00 H new ATOM 0 HB VAL A 30 10.481 5.110 3.889 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.947 5.355 5.811 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.856 3.729 5.093 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.743 3.981 6.614 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.057 6.639 5.743 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.955 5.325 6.539 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.508 5.958 4.970 1.00 0.00 H new ATOM 442 N TRP A 31 10.616 1.161 4.330 1.00 0.00 N ATOM 443 CA TRP A 31 9.785 0.117 3.718 1.00 0.00 C ATOM 444 C TRP A 31 8.392 0.064 4.359 1.00 0.00 C ATOM 445 O TRP A 31 8.249 -0.314 5.525 1.00 0.00 O ATOM 446 CB TRP A 31 10.468 -1.252 3.855 1.00 0.00 C ATOM 447 CG TRP A 31 11.724 -1.383 3.045 1.00 0.00 C ATOM 448 CD1 TRP A 31 12.931 -0.801 3.300 1.00 0.00 C ATOM 449 CD2 TRP A 31 11.894 -2.157 1.854 1.00 0.00 C ATOM 450 NE1 TRP A 31 13.838 -1.163 2.338 1.00 0.00 N ATOM 451 CE2 TRP A 31 13.228 -1.996 1.441 1.00 0.00 C ATOM 452 CE3 TRP A 31 11.046 -2.972 1.099 1.00 0.00 C ATOM 453 CZ2 TRP A 31 13.734 -2.620 0.303 1.00 0.00 C ATOM 454 CZ3 TRP A 31 11.549 -3.589 -0.030 1.00 0.00 C ATOM 455 CH2 TRP A 31 12.881 -3.412 -0.417 1.00 0.00 C ATOM 0 H TRP A 31 11.136 0.852 5.151 1.00 0.00 H new ATOM 0 HA TRP A 31 9.668 0.362 2.662 1.00 0.00 H new ATOM 0 HB2 TRP A 31 10.703 -1.427 4.905 1.00 0.00 H new ATOM 0 HB3 TRP A 31 9.767 -2.030 3.551 1.00 0.00 H new ATOM 0 HD1 TRP A 31 13.141 -0.151 4.136 1.00 0.00 H new ATOM 0 HE1 TRP A 31 14.811 -0.860 2.298 1.00 0.00 H new ATOM 0 HE3 TRP A 31 10.017 -3.117 1.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 14.762 -2.484 -0.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.903 -4.219 -0.624 1.00 0.00 H new ATOM 0 HH2 TRP A 31 13.245 -3.911 -1.303 1.00 0.00 H new ATOM 466 N LEU A 32 7.370 0.446 3.600 1.00 0.00 N ATOM 467 CA LEU A 32 5.986 0.390 4.085 1.00 0.00 C ATOM 468 C LEU A 32 5.333 -0.953 3.731 1.00 0.00 C ATOM 469 O LEU A 32 5.453 -1.434 2.603 1.00 0.00 O ATOM 470 CB LEU A 32 5.149 1.543 3.504 1.00 0.00 C ATOM 471 CG LEU A 32 5.580 2.963 3.924 1.00 0.00 C ATOM 472 CD1 LEU A 32 6.848 3.400 3.193 1.00 0.00 C ATOM 473 CD2 LEU A 32 4.450 3.961 3.686 1.00 0.00 C ATOM 0 H LEU A 32 7.469 0.798 2.648 1.00 0.00 H new ATOM 0 HA LEU A 32 6.017 0.491 5.170 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.184 1.480 2.416 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.110 1.397 3.799 1.00 0.00 H new ATOM 0 HG LEU A 32 5.803 2.940 4.991 1.00 0.00 H new ATOM 0 HD11 LEU A 32 7.124 4.405 3.512 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.659 2.710 3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.667 3.398 2.118 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.774 4.957 3.989 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.190 3.970 2.628 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.578 3.670 4.272 1.00 0.00 H new ATOM 485 N GLN A 33 4.654 -1.556 4.700 1.00 0.00 N ATOM 486 CA GLN A 33 3.938 -2.818 4.487 1.00 0.00 C ATOM 487 C GLN A 33 2.427 -2.561 4.404 1.00 0.00 C ATOM 488 O GLN A 33 1.786 -2.260 5.414 1.00 0.00 O ATOM 489 CB GLN A 33 4.245 -3.786 5.640 1.00 0.00 C ATOM 490 CG GLN A 33 3.849 -5.238 5.369 1.00 0.00 C ATOM 491 CD GLN A 33 4.837 -5.960 4.463 1.00 0.00 C ATOM 492 OE1 GLN A 33 4.614 -5.911 3.167 1.00 0.00 O flip ATOM 493 NE2 GLN A 33 5.797 -6.565 4.930 1.00 0.00 N flip ATOM 0 H GLN A 33 4.581 -1.191 5.650 1.00 0.00 H new ATOM 0 HA GLN A 33 4.269 -3.262 3.548 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.313 -3.748 5.856 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.726 -3.442 6.535 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.774 -5.772 6.316 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.860 -5.261 4.911 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.945 -6.586 5.939 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.447 -7.047 4.309 1.00 0.00 H new ATOM 502 N ILE A 34 1.864 -2.657 3.199 1.00 0.00 N ATOM 503 CA ILE A 34 0.427 -2.426 2.997 1.00 0.00 C ATOM 504 C ILE A 34 -0.421 -3.466 3.752 1.00 0.00 C ATOM 505 O ILE A 34 -0.339 -4.666 3.473 1.00 0.00 O ATOM 506 CB ILE A 34 0.047 -2.457 1.493 1.00 0.00 C ATOM 507 CG1 ILE A 34 0.801 -1.359 0.724 1.00 0.00 C ATOM 508 CG2 ILE A 34 -1.466 -2.294 1.320 1.00 0.00 C ATOM 509 CD1 ILE A 34 0.546 -1.364 -0.770 1.00 0.00 C ATOM 0 H ILE A 34 2.376 -2.892 2.349 1.00 0.00 H new ATOM 0 HA ILE A 34 0.215 -1.434 3.395 1.00 0.00 H new ATOM 0 HB ILE A 34 0.338 -3.424 1.083 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.516 -0.387 1.127 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.870 -1.476 0.900 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.716 -2.318 0.259 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.980 -3.107 1.832 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.780 -1.341 1.745 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.114 -0.560 -1.239 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.858 -2.321 -1.189 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.517 -1.215 -0.958 1.00 0.00 H new ATOM 521 N PRO A 35 -1.243 -3.018 4.723 1.00 0.00 N ATOM 522 CA PRO A 35 -2.100 -3.915 5.512 1.00 0.00 C ATOM 523 C PRO A 35 -3.389 -4.320 4.773 1.00 0.00 C ATOM 524 O PRO A 35 -4.146 -3.466 4.300 1.00 0.00 O ATOM 525 CB PRO A 35 -2.423 -3.066 6.745 1.00 0.00 C ATOM 526 CG PRO A 35 -2.443 -1.668 6.229 1.00 0.00 C ATOM 527 CD PRO A 35 -1.398 -1.606 5.141 1.00 0.00 C ATOM 0 HA PRO A 35 -1.611 -4.863 5.734 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.383 -3.344 7.180 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -1.671 -3.193 7.524 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.428 -1.411 5.838 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -2.220 -0.956 7.024 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.720 -0.976 4.312 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -0.460 -1.192 5.510 1.00 0.00 H new ATOM 535 N GLU A 36 -3.648 -5.625 4.695 1.00 0.00 N ATOM 536 CA GLU A 36 -4.851 -6.149 4.032 1.00 0.00 C ATOM 537 C GLU A 36 -6.138 -5.652 4.714 1.00 0.00 C ATOM 538 O GLU A 36 -7.213 -5.637 4.108 1.00 0.00 O ATOM 539 CB GLU A 36 -4.818 -7.683 4.028 1.00 0.00 C ATOM 540 CG GLU A 36 -4.651 -8.299 5.415 1.00 0.00 C ATOM 541 CD GLU A 36 -4.619 -9.816 5.382 1.00 0.00 C ATOM 542 OE1 GLU A 36 -3.697 -10.379 4.753 1.00 0.00 O ATOM 543 OE2 GLU A 36 -5.516 -10.454 5.969 1.00 0.00 O ATOM 0 H GLU A 36 -3.040 -6.345 5.084 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.855 -5.780 3.006 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.741 -8.056 3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.999 -8.018 3.391 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.729 -7.930 5.863 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.470 -7.971 6.055 1.00 0.00 H new ATOM 550 N ASP A 37 -6.009 -5.252 5.977 1.00 0.00 N ATOM 551 CA ASP A 37 -7.124 -4.711 6.758 1.00 0.00 C ATOM 552 C ASP A 37 -7.651 -3.387 6.167 1.00 0.00 C ATOM 553 O ASP A 37 -8.854 -3.107 6.214 1.00 0.00 O ATOM 554 CB ASP A 37 -6.663 -4.509 8.208 1.00 0.00 C ATOM 555 CG ASP A 37 -7.745 -3.945 9.112 1.00 0.00 C ATOM 556 OD1 ASP A 37 -8.646 -4.707 9.512 1.00 0.00 O ATOM 557 OD2 ASP A 37 -7.691 -2.739 9.437 1.00 0.00 O ATOM 0 H ASP A 37 -5.128 -5.293 6.490 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.949 -5.422 6.725 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.325 -5.464 8.610 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.805 -3.837 8.218 1.00 0.00 H new ATOM 562 N THR A 38 -6.751 -2.572 5.616 1.00 0.00 N ATOM 563 CA THR A 38 -7.127 -1.267 5.038 1.00 0.00 C ATOM 564 C THR A 38 -7.098 -1.299 3.504 1.00 0.00 C ATOM 565 O THR A 38 -8.070 -0.924 2.841 1.00 0.00 O ATOM 566 CB THR A 38 -6.179 -0.135 5.512 1.00 0.00 C ATOM 567 OG1 THR A 38 -4.872 -0.324 4.951 1.00 0.00 O ATOM 568 CG2 THR A 38 -6.079 -0.098 7.032 1.00 0.00 C ATOM 0 H THR A 38 -5.756 -2.786 5.554 1.00 0.00 H new ATOM 0 HA THR A 38 -8.141 -1.066 5.384 1.00 0.00 H new ATOM 0 HB THR A 38 -6.593 0.814 5.171 1.00 0.00 H new ATOM 0 HG1 THR A 38 -4.437 0.546 4.834 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.407 0.706 7.333 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.067 0.076 7.458 1.00 0.00 H new ATOM 0 HG23 THR A 38 -5.691 -1.050 7.394 1.00 0.00 H new ATOM 576 N GLY A 39 -5.974 -1.743 2.947 1.00 0.00 N ATOM 577 CA GLY A 39 -5.792 -1.759 1.496 1.00 0.00 C ATOM 578 C GLY A 39 -4.834 -0.674 1.012 1.00 0.00 C ATOM 579 O GLY A 39 -4.574 -0.550 -0.191 1.00 0.00 O ATOM 0 H GLY A 39 -5.177 -2.096 3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.413 -2.735 1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.759 -1.627 1.011 1.00 0.00 H new ATOM 583 N TRP A 40 -4.304 0.103 1.956 1.00 0.00 N ATOM 584 CA TRP A 40 -3.392 1.211 1.646 1.00 0.00 C ATOM 585 C TRP A 40 -2.483 1.549 2.843 1.00 0.00 C ATOM 586 O TRP A 40 -2.763 1.162 3.981 1.00 0.00 O ATOM 587 CB TRP A 40 -4.198 2.461 1.241 1.00 0.00 C ATOM 588 CG TRP A 40 -5.188 2.905 2.288 1.00 0.00 C ATOM 589 CD1 TRP A 40 -6.513 2.579 2.351 1.00 0.00 C ATOM 590 CD2 TRP A 40 -4.930 3.750 3.422 1.00 0.00 C ATOM 591 NE1 TRP A 40 -7.092 3.166 3.450 1.00 0.00 N ATOM 592 CE2 TRP A 40 -6.142 3.887 4.124 1.00 0.00 C ATOM 593 CE3 TRP A 40 -3.793 4.400 3.912 1.00 0.00 C ATOM 594 CZ2 TRP A 40 -6.248 4.644 5.288 1.00 0.00 C ATOM 595 CZ3 TRP A 40 -3.900 5.152 5.066 1.00 0.00 C ATOM 596 CH2 TRP A 40 -5.120 5.267 5.745 1.00 0.00 C ATOM 0 H TRP A 40 -4.491 -0.014 2.952 1.00 0.00 H new ATOM 0 HA TRP A 40 -2.759 0.896 0.817 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -3.507 3.279 1.036 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -4.731 2.255 0.313 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -7.030 1.951 1.640 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -8.072 3.079 3.721 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.847 4.316 3.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -7.188 4.736 5.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -3.028 5.660 5.451 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -5.170 5.859 6.647 1.00 0.00 H new ATOM 607 N VAL A 41 -1.399 2.274 2.576 1.00 0.00 N ATOM 608 CA VAL A 41 -0.530 2.803 3.634 1.00 0.00 C ATOM 609 C VAL A 41 0.163 4.095 3.165 1.00 0.00 C ATOM 610 O VAL A 41 0.758 4.135 2.091 1.00 0.00 O ATOM 611 CB VAL A 41 0.536 1.762 4.079 1.00 0.00 C ATOM 612 CG1 VAL A 41 1.469 1.397 2.926 1.00 0.00 C ATOM 613 CG2 VAL A 41 1.330 2.278 5.281 1.00 0.00 C ATOM 0 H VAL A 41 -1.097 2.512 1.631 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.162 3.025 4.494 1.00 0.00 H new ATOM 0 HB VAL A 41 0.011 0.855 4.381 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.203 0.668 3.269 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.888 0.970 2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.983 2.292 2.577 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.070 1.534 5.575 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.836 3.205 5.012 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.651 2.463 6.113 1.00 0.00 H new ATOM 623 N GLU A 42 0.062 5.160 3.952 1.00 0.00 N ATOM 624 CA GLU A 42 0.675 6.441 3.587 1.00 0.00 C ATOM 625 C GLU A 42 1.996 6.662 4.338 1.00 0.00 C ATOM 626 O GLU A 42 2.181 6.171 5.448 1.00 0.00 O ATOM 627 CB GLU A 42 -0.298 7.599 3.850 1.00 0.00 C ATOM 628 CG GLU A 42 -0.746 7.726 5.301 1.00 0.00 C ATOM 629 CD GLU A 42 -1.747 8.853 5.498 1.00 0.00 C ATOM 630 OE1 GLU A 42 -1.321 10.010 5.707 1.00 0.00 O ATOM 631 OE2 GLU A 42 -2.966 8.594 5.424 1.00 0.00 O ATOM 0 H GLU A 42 -0.435 5.167 4.843 1.00 0.00 H new ATOM 0 HA GLU A 42 0.900 6.412 2.521 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.176 8.532 3.546 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.178 7.468 3.221 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.192 6.786 5.625 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.124 7.901 5.934 1.00 0.00 H new ATOM 638 N CYS A 43 2.916 7.392 3.716 1.00 0.00 N ATOM 639 CA CYS A 43 4.241 7.631 4.300 1.00 0.00 C ATOM 640 C CYS A 43 4.310 8.981 5.022 1.00 0.00 C ATOM 641 O CYS A 43 4.359 10.022 4.377 1.00 0.00 O ATOM 642 CB CYS A 43 5.316 7.599 3.210 1.00 0.00 C ATOM 643 SG CYS A 43 7.006 7.760 3.841 1.00 0.00 S ATOM 0 H CYS A 43 2.773 7.831 2.806 1.00 0.00 H new ATOM 0 HA CYS A 43 4.418 6.838 5.026 1.00 0.00 H new ATOM 0 HB2 CYS A 43 5.232 6.663 2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.125 8.405 2.501 1.00 0.00 H new ATOM 0 HG CYS A 43 7.845 7.720 2.849 1.00 0.00 H new ATOM 649 N PRO A 44 4.344 8.992 6.368 1.00 0.00 N ATOM 650 CA PRO A 44 4.466 10.244 7.147 1.00 0.00 C ATOM 651 C PRO A 44 5.738 11.045 6.806 1.00 0.00 C ATOM 652 O PRO A 44 5.857 12.223 7.149 1.00 0.00 O ATOM 653 CB PRO A 44 4.503 9.751 8.606 1.00 0.00 C ATOM 654 CG PRO A 44 3.862 8.403 8.569 1.00 0.00 C ATOM 655 CD PRO A 44 4.240 7.806 7.241 1.00 0.00 C ATOM 0 HA PRO A 44 3.649 10.933 6.934 1.00 0.00 H new ATOM 0 HB2 PRO A 44 5.526 9.693 8.978 1.00 0.00 H new ATOM 0 HB3 PRO A 44 3.962 10.428 9.266 1.00 0.00 H new ATOM 0 HG2 PRO A 44 4.213 7.780 9.392 1.00 0.00 H new ATOM 0 HG3 PRO A 44 2.779 8.482 8.668 1.00 0.00 H new ATOM 0 HD2 PRO A 44 5.182 7.260 7.296 1.00 0.00 H new ATOM 0 HD3 PRO A 44 3.486 7.105 6.883 1.00 0.00 H new ATOM 663 N TYR A 45 6.684 10.398 6.119 1.00 0.00 N ATOM 664 CA TYR A 45 7.962 11.030 5.757 1.00 0.00 C ATOM 665 C TYR A 45 8.011 11.408 4.264 1.00 0.00 C ATOM 666 O TYR A 45 9.013 11.936 3.784 1.00 0.00 O ATOM 667 CB TYR A 45 9.118 10.076 6.085 1.00 0.00 C ATOM 668 CG TYR A 45 9.018 9.453 7.467 1.00 0.00 C ATOM 669 CD1 TYR A 45 9.249 10.207 8.614 1.00 0.00 C ATOM 670 CD2 TYR A 45 8.678 8.112 7.622 1.00 0.00 C ATOM 671 CE1 TYR A 45 9.148 9.642 9.870 1.00 0.00 C ATOM 672 CE2 TYR A 45 8.571 7.543 8.876 1.00 0.00 C ATOM 673 CZ TYR A 45 8.809 8.310 9.994 1.00 0.00 C ATOM 674 OH TYR A 45 8.703 7.746 11.247 1.00 0.00 O ATOM 0 H TYR A 45 6.591 9.434 5.800 1.00 0.00 H new ATOM 0 HA TYR A 45 8.057 11.948 6.337 1.00 0.00 H new ATOM 0 HB2 TYR A 45 9.146 9.282 5.339 1.00 0.00 H new ATOM 0 HB3 TYR A 45 10.060 10.619 6.008 1.00 0.00 H new ATOM 0 HD1 TYR A 45 9.511 11.250 8.520 1.00 0.00 H new ATOM 0 HD2 TYR A 45 8.495 7.506 6.747 1.00 0.00 H new ATOM 0 HE1 TYR A 45 9.333 10.239 10.751 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.302 6.502 8.979 1.00 0.00 H new ATOM 0 HH TYR A 45 8.456 6.802 11.161 1.00 0.00 H new ATOM 684 N CYS A 46 6.935 11.118 3.528 1.00 0.00 N ATOM 685 CA CYS A 46 6.871 11.430 2.084 1.00 0.00 C ATOM 686 C CYS A 46 5.460 11.863 1.638 1.00 0.00 C ATOM 687 O CYS A 46 5.246 12.181 0.469 1.00 0.00 O ATOM 688 CB CYS A 46 7.318 10.213 1.264 1.00 0.00 C ATOM 689 SG CYS A 46 7.400 10.502 -0.522 1.00 0.00 S ATOM 0 H CYS A 46 6.097 10.670 3.899 1.00 0.00 H new ATOM 0 HA CYS A 46 7.544 12.269 1.907 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.300 9.896 1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.630 9.389 1.455 1.00 0.00 H new ATOM 0 HG CYS A 46 6.593 11.469 -0.843 1.00 0.00 H new ATOM 695 N ASP A 47 4.509 11.852 2.577 1.00 0.00 N ATOM 696 CA ASP A 47 3.113 12.272 2.343 1.00 0.00 C ATOM 697 C ASP A 47 2.299 11.292 1.464 1.00 0.00 C ATOM 698 O ASP A 47 1.130 11.025 1.755 1.00 0.00 O ATOM 699 CB ASP A 47 3.059 13.682 1.742 1.00 0.00 C ATOM 700 CG ASP A 47 3.723 14.729 2.621 1.00 0.00 C ATOM 701 OD1 ASP A 47 3.892 14.488 3.837 1.00 0.00 O ATOM 702 OD2 ASP A 47 4.068 15.811 2.102 1.00 0.00 O ATOM 0 H ASP A 47 4.683 11.548 3.535 1.00 0.00 H new ATOM 0 HA ASP A 47 2.642 12.270 3.326 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.545 13.674 0.766 1.00 0.00 H new ATOM 0 HB3 ASP A 47 2.018 13.961 1.577 1.00 0.00 H new ATOM 707 N CYS A 48 2.910 10.760 0.406 1.00 0.00 N ATOM 708 CA CYS A 48 2.192 9.945 -0.591 1.00 0.00 C ATOM 709 C CYS A 48 1.514 8.703 0.023 1.00 0.00 C ATOM 710 O CYS A 48 2.031 8.090 0.963 1.00 0.00 O ATOM 711 CB CYS A 48 3.147 9.517 -1.715 1.00 0.00 C ATOM 712 SG CYS A 48 3.876 10.898 -2.633 1.00 0.00 S ATOM 0 H CYS A 48 3.904 10.876 0.211 1.00 0.00 H new ATOM 0 HA CYS A 48 1.399 10.574 -0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 48 3.949 8.916 -1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.607 8.877 -2.412 1.00 0.00 H new ATOM 0 HG CYS A 48 4.667 10.436 -3.556 1.00 0.00 H new ATOM 718 N LYS A 49 0.355 8.336 -0.530 1.00 0.00 N ATOM 719 CA LYS A 49 -0.432 7.200 -0.036 1.00 0.00 C ATOM 720 C LYS A 49 -0.352 6.011 -1.007 1.00 0.00 C ATOM 721 O LYS A 49 -0.700 6.136 -2.180 1.00 0.00 O ATOM 722 CB LYS A 49 -1.897 7.629 0.153 1.00 0.00 C ATOM 723 CG LYS A 49 -2.741 6.632 0.944 1.00 0.00 C ATOM 724 CD LYS A 49 -4.222 7.025 0.969 1.00 0.00 C ATOM 725 CE LYS A 49 -4.438 8.460 1.456 1.00 0.00 C ATOM 726 NZ LYS A 49 -3.914 8.681 2.829 1.00 0.00 N ATOM 0 H LYS A 49 -0.063 8.814 -1.328 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.019 6.883 0.922 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.920 8.592 0.662 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.351 7.776 -0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -2.637 5.640 0.505 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.365 6.569 1.965 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.640 6.917 -0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.766 6.339 1.618 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.949 9.151 0.769 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.503 8.690 1.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.300 9.569 3.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.199 7.890 3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -2.876 8.740 2.799 1.00 0.00 H new ATOM 740 N TYR A 50 0.088 4.855 -0.518 1.00 0.00 N ATOM 741 CA TYR A 50 0.311 3.688 -1.379 1.00 0.00 C ATOM 742 C TYR A 50 -0.849 2.681 -1.292 1.00 0.00 C ATOM 743 O TYR A 50 -1.087 2.085 -0.241 1.00 0.00 O ATOM 744 CB TYR A 50 1.626 3.002 -0.993 1.00 0.00 C ATOM 745 CG TYR A 50 2.815 3.948 -0.939 1.00 0.00 C ATOM 746 CD1 TYR A 50 3.483 4.335 -2.098 1.00 0.00 C ATOM 747 CD2 TYR A 50 3.272 4.451 0.275 1.00 0.00 C ATOM 748 CE1 TYR A 50 4.566 5.194 -2.046 1.00 0.00 C ATOM 749 CE2 TYR A 50 4.353 5.308 0.332 1.00 0.00 C ATOM 750 CZ TYR A 50 4.997 5.676 -0.827 1.00 0.00 C ATOM 751 OH TYR A 50 6.078 6.529 -0.767 1.00 0.00 O ATOM 0 H TYR A 50 0.298 4.697 0.468 1.00 0.00 H new ATOM 0 HA TYR A 50 0.366 4.041 -2.409 1.00 0.00 H new ATOM 0 HB2 TYR A 50 1.506 2.527 -0.019 1.00 0.00 H new ATOM 0 HB3 TYR A 50 1.836 2.209 -1.710 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.150 3.958 -3.054 1.00 0.00 H new ATOM 0 HD2 TYR A 50 2.772 4.166 1.189 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.072 5.486 -2.955 1.00 0.00 H new ATOM 0 HE2 TYR A 50 4.692 5.689 1.284 1.00 0.00 H new ATOM 0 HH TYR A 50 6.249 6.775 0.166 1.00 0.00 H new ATOM 761 N VAL A 51 -1.566 2.504 -2.400 1.00 0.00 N ATOM 762 CA VAL A 51 -2.662 1.524 -2.484 1.00 0.00 C ATOM 763 C VAL A 51 -2.203 0.222 -3.168 1.00 0.00 C ATOM 764 O VAL A 51 -1.384 0.247 -4.086 1.00 0.00 O ATOM 765 CB VAL A 51 -3.872 2.115 -3.257 1.00 0.00 C ATOM 766 CG1 VAL A 51 -4.975 1.072 -3.445 1.00 0.00 C ATOM 767 CG2 VAL A 51 -4.412 3.347 -2.534 1.00 0.00 C ATOM 0 H VAL A 51 -1.411 3.028 -3.261 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.965 1.292 -1.463 1.00 0.00 H new ATOM 0 HB VAL A 51 -3.527 2.413 -4.247 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.808 1.517 -3.990 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -4.583 0.226 -4.009 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.321 0.729 -2.470 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.260 3.751 -3.087 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -4.733 3.068 -1.530 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.629 4.102 -2.468 1.00 0.00 H new ATOM 777 N LEU A 52 -2.741 -0.914 -2.720 1.00 0.00 N ATOM 778 CA LEU A 52 -2.387 -2.221 -3.293 1.00 0.00 C ATOM 779 C LEU A 52 -3.374 -2.646 -4.398 1.00 0.00 C ATOM 780 O LEU A 52 -4.588 -2.696 -4.179 1.00 0.00 O ATOM 781 CB LEU A 52 -2.357 -3.284 -2.188 1.00 0.00 C ATOM 782 CG LEU A 52 -1.918 -4.690 -2.634 1.00 0.00 C ATOM 783 CD1 LEU A 52 -0.489 -4.670 -3.167 1.00 0.00 C ATOM 784 CD2 LEU A 52 -2.053 -5.691 -1.488 1.00 0.00 C ATOM 0 H LEU A 52 -3.423 -0.959 -1.963 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.399 -2.129 -3.744 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.684 -2.945 -1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.352 -3.355 -1.749 1.00 0.00 H new ATOM 0 HG LEU A 52 -2.577 -5.008 -3.442 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.202 -5.675 -3.476 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.429 -3.997 -4.022 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.186 -4.324 -2.385 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.737 -6.677 -1.827 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.426 -5.376 -0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.093 -5.735 -1.164 1.00 0.00 H new ATOM 796 N LYS A 53 -2.841 -2.967 -5.578 1.00 0.00 N ATOM 797 CA LYS A 53 -3.659 -3.422 -6.710 1.00 0.00 C ATOM 798 C LYS A 53 -4.395 -4.730 -6.381 1.00 0.00 C ATOM 799 O LYS A 53 -3.764 -5.744 -6.075 1.00 0.00 O ATOM 800 CB LYS A 53 -2.787 -3.649 -7.951 1.00 0.00 C ATOM 801 CG LYS A 53 -3.590 -3.986 -9.212 1.00 0.00 C ATOM 802 CD LYS A 53 -2.838 -4.921 -10.160 1.00 0.00 C ATOM 803 CE LYS A 53 -2.903 -6.382 -9.709 1.00 0.00 C ATOM 804 NZ LYS A 53 -2.251 -6.614 -8.391 1.00 0.00 N ATOM 0 H LYS A 53 -1.842 -2.921 -5.778 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.392 -2.640 -6.909 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -2.194 -2.754 -8.137 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -2.086 -4.459 -7.749 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -4.533 -4.450 -8.924 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -3.836 -3.064 -9.738 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.258 -4.834 -11.162 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.796 -4.609 -10.223 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -3.946 -6.693 -9.652 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -2.424 -7.010 -10.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -2.221 -7.635 -8.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.282 -6.237 -8.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -2.794 -6.133 -7.646 1.00 0.00 H new ATOM 818 N GLY A 54 -5.719 -4.713 -6.493 1.00 0.00 N ATOM 819 CA GLY A 54 -6.523 -5.888 -6.181 1.00 0.00 C ATOM 820 C GLY A 54 -6.964 -5.947 -4.723 1.00 0.00 C ATOM 821 O GLY A 54 -7.520 -6.951 -4.275 1.00 0.00 O ATOM 0 H GLY A 54 -6.256 -3.901 -6.797 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -7.405 -5.896 -6.821 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.950 -6.785 -6.417 1.00 0.00 H new ATOM 825 N SER A 55 -6.710 -4.877 -3.971 1.00 0.00 N ATOM 826 CA SER A 55 -7.116 -4.811 -2.560 1.00 0.00 C ATOM 827 C SER A 55 -8.402 -3.980 -2.378 1.00 0.00 C ATOM 828 O SER A 55 -9.024 -3.551 -3.352 1.00 0.00 O ATOM 829 CB SER A 55 -5.982 -4.226 -1.704 1.00 0.00 C ATOM 830 OG SER A 55 -6.325 -4.217 -0.325 1.00 0.00 O ATOM 0 H SER A 55 -6.227 -4.045 -4.310 1.00 0.00 H new ATOM 0 HA SER A 55 -7.326 -5.828 -2.229 1.00 0.00 H new ATOM 0 HB2 SER A 55 -5.074 -4.811 -1.851 1.00 0.00 H new ATOM 0 HB3 SER A 55 -5.763 -3.210 -2.033 1.00 0.00 H new ATOM 0 HG SER A 55 -5.593 -4.607 0.197 1.00 0.00 H new ATOM 836 N LYS A 56 -8.780 -3.748 -1.123 1.00 0.00 N ATOM 837 CA LYS A 56 -10.031 -3.051 -0.779 1.00 0.00 C ATOM 838 C LYS A 56 -10.167 -1.678 -1.457 1.00 0.00 C ATOM 839 O LYS A 56 -11.270 -1.256 -1.807 1.00 0.00 O ATOM 840 CB LYS A 56 -10.115 -2.878 0.743 1.00 0.00 C ATOM 841 CG LYS A 56 -10.060 -4.190 1.517 1.00 0.00 C ATOM 842 CD LYS A 56 -11.270 -5.078 1.224 1.00 0.00 C ATOM 843 CE LYS A 56 -11.201 -6.394 1.986 1.00 0.00 C ATOM 844 NZ LYS A 56 -10.044 -7.224 1.559 1.00 0.00 N ATOM 0 H LYS A 56 -8.233 -4.035 -0.312 1.00 0.00 H new ATOM 0 HA LYS A 56 -10.850 -3.669 -1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -9.296 -2.239 1.072 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -11.042 -2.360 0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -9.146 -4.725 1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -10.015 -3.979 2.585 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -12.184 -4.549 1.494 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -11.323 -5.279 0.154 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -11.127 -6.191 3.054 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -12.124 -6.952 1.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.144 -8.184 1.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.014 -7.270 0.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -9.163 -6.799 1.912 1.00 0.00 H new ATOM 858 N ALA A 57 -9.052 -0.974 -1.630 1.00 0.00 N ATOM 859 CA ALA A 57 -9.073 0.385 -2.198 1.00 0.00 C ATOM 860 C ALA A 57 -8.838 0.403 -3.723 1.00 0.00 C ATOM 861 O ALA A 57 -8.722 1.474 -4.324 1.00 0.00 O ATOM 862 CB ALA A 57 -8.041 1.255 -1.488 1.00 0.00 C ATOM 0 H ALA A 57 -8.121 -1.314 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 57 -10.072 0.789 -2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -8.059 2.260 -1.911 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -8.276 1.304 -0.425 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -7.049 0.824 -1.620 1.00 0.00 H new ATOM 868 N ASP A 58 -8.788 -0.772 -4.351 1.00 0.00 N ATOM 869 CA ASP A 58 -8.532 -0.866 -5.797 1.00 0.00 C ATOM 870 C ASP A 58 -9.737 -1.499 -6.543 1.00 0.00 C ATOM 871 O ASP A 58 -10.883 -1.137 -6.274 1.00 0.00 O ATOM 872 CB ASP A 58 -7.228 -1.648 -6.028 1.00 0.00 C ATOM 873 CG ASP A 58 -6.737 -1.565 -7.467 1.00 0.00 C ATOM 874 OD1 ASP A 58 -6.396 -0.461 -7.923 1.00 0.00 O ATOM 875 OD2 ASP A 58 -6.720 -2.612 -8.151 1.00 0.00 O ATOM 0 H ASP A 58 -8.920 -1.671 -3.888 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.412 0.135 -6.210 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -6.456 -1.262 -5.363 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -7.385 -2.693 -5.762 1.00 0.00 H new