USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 5 TYR OH : rot -70:sc= 2.18 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 174:sc= 0.389! (180deg=-1.12!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HE2:sc= 1.07 K(o=1.1,f=-5.4!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot -140:sc= -3.03! USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 4.727 1.587 1.982 1.00 0.00 N ATOM 59 CA TYR A 5 4.780 0.333 2.711 1.00 0.00 C ATOM 60 C TYR A 5 4.014 -0.764 1.981 1.00 0.00 C ATOM 61 O TYR A 5 3.112 -0.495 1.182 1.00 0.00 O ATOM 62 CB TYR A 5 4.238 0.510 4.140 1.00 0.00 C ATOM 63 CG TYR A 5 2.955 1.313 4.226 1.00 0.00 C ATOM 64 CD1 TYR A 5 1.777 0.859 3.647 1.00 0.00 C ATOM 65 CD2 TYR A 5 2.932 2.538 4.883 1.00 0.00 C ATOM 66 CE1 TYR A 5 0.616 1.600 3.716 1.00 0.00 C ATOM 67 CE2 TYR A 5 1.772 3.284 4.960 1.00 0.00 C ATOM 68 CZ TYR A 5 0.618 2.811 4.374 1.00 0.00 C ATOM 69 OH TYR A 5 -0.537 3.553 4.434 1.00 0.00 O ATOM 0 HA TYR A 5 5.825 0.029 2.772 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.067 -0.474 4.575 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.000 0.999 4.747 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.770 -0.091 3.134 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.836 2.912 5.341 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.290 1.233 3.257 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.770 4.232 5.476 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.745 3.907 3.544 1.00 0.00 H new ATOM 79 N CYS A 6 4.393 -1.995 2.261 1.00 0.00 N ATOM 80 CA CYS A 6 3.763 -3.160 1.660 1.00 0.00 C ATOM 81 C CYS A 6 2.517 -3.540 2.454 1.00 0.00 C ATOM 82 O CYS A 6 2.435 -3.258 3.650 1.00 0.00 O ATOM 83 CB CYS A 6 4.740 -4.332 1.620 1.00 0.00 C ATOM 84 SG CYS A 6 4.119 -5.767 0.692 1.00 0.00 S ATOM 0 H CYS A 6 5.146 -2.219 2.911 1.00 0.00 H new ATOM 0 HA CYS A 6 3.474 -2.917 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.676 -3.998 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.966 -4.640 2.641 1.00 0.00 H new ATOM 89 N ARG A 7 1.554 -4.179 1.803 1.00 0.00 N ATOM 90 CA ARG A 7 0.336 -4.580 2.482 1.00 0.00 C ATOM 91 C ARG A 7 -0.281 -5.799 1.818 1.00 0.00 C ATOM 92 O ARG A 7 -0.313 -5.907 0.593 1.00 0.00 O ATOM 93 CB ARG A 7 -0.679 -3.435 2.521 1.00 0.00 C ATOM 94 CG ARG A 7 -1.844 -3.711 3.458 1.00 0.00 C ATOM 95 CD ARG A 7 -2.851 -2.572 3.472 1.00 0.00 C ATOM 96 NE ARG A 7 -3.934 -2.806 4.435 1.00 0.00 N ATOM 97 CZ ARG A 7 -4.851 -3.776 4.324 1.00 0.00 C ATOM 98 NH1 ARG A 7 -4.869 -4.564 3.255 1.00 0.00 N ATOM 99 NH2 ARG A 7 -5.762 -3.941 5.278 1.00 0.00 N ATOM 0 H ARG A 7 1.594 -4.428 0.815 1.00 0.00 H new ATOM 0 HA ARG A 7 0.604 -4.839 3.506 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.176 -2.520 2.834 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.061 -3.260 1.515 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.343 -4.631 3.154 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.466 -3.872 4.468 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.341 -1.641 3.719 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.273 -2.449 2.475 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.992 -2.188 5.244 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.182 -4.432 2.513 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.570 -5.301 3.176 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.762 -3.329 6.094 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.461 -4.680 5.194 1.00 0.00 H new ATOM 113 N LYS A 8 -0.769 -6.709 2.639 1.00 0.00 N ATOM 114 CA LYS A 8 -1.395 -7.929 2.157 1.00 0.00 C ATOM 115 C LYS A 8 -2.737 -7.626 1.490 1.00 0.00 C ATOM 116 O LYS A 8 -3.505 -6.783 1.964 1.00 0.00 O ATOM 117 CB LYS A 8 -1.617 -8.901 3.319 1.00 0.00 C ATOM 118 CG LYS A 8 -0.370 -9.164 4.147 1.00 0.00 C ATOM 119 CD LYS A 8 -0.664 -10.049 5.350 1.00 0.00 C ATOM 120 CE LYS A 8 -1.098 -11.446 4.935 1.00 0.00 C ATOM 121 NZ LYS A 8 -1.378 -12.312 6.114 1.00 0.00 N ATOM 0 H LYS A 8 -0.744 -6.626 3.655 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.730 -8.382 1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.396 -8.503 3.969 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.985 -9.848 2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.387 -9.639 3.523 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.047 -8.216 4.487 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.225 -10.117 5.977 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.446 -9.591 5.955 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.991 -11.379 4.313 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.318 -11.903 4.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.671 -13.256 5.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.519 -12.396 6.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.140 -11.889 6.682 1.00 0.00 H new ATOM 135 N GLY A 9 -3.016 -8.328 0.404 1.00 0.00 N ATOM 136 CA GLY A 9 -4.267 -8.150 -0.308 1.00 0.00 C ATOM 137 C GLY A 9 -4.267 -6.969 -1.253 1.00 0.00 C ATOM 138 O GLY A 9 -4.385 -7.143 -2.462 1.00 0.00 O ATOM 0 H GLY A 9 -2.392 -9.026 -0.002 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.485 -9.056 -0.873 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.072 -8.025 0.416 1.00 0.00 H new ATOM 142 N HIS A 10 -4.140 -5.773 -0.699 1.00 0.00 N ATOM 143 CA HIS A 10 -4.127 -4.541 -1.494 1.00 0.00 C ATOM 144 C HIS A 10 -3.986 -3.314 -0.600 1.00 0.00 C ATOM 145 O HIS A 10 -4.009 -3.423 0.629 1.00 0.00 O ATOM 146 CB HIS A 10 -5.399 -4.411 -2.357 1.00 0.00 C ATOM 147 CG HIS A 10 -6.690 -4.481 -1.592 1.00 0.00 C ATOM 148 ND1 HIS A 10 -7.102 -3.514 -0.694 1.00 0.00 N ATOM 149 CD2 HIS A 10 -7.666 -5.421 -1.597 1.00 0.00 C ATOM 150 CE1 HIS A 10 -8.269 -3.858 -0.183 1.00 0.00 C ATOM 151 NE2 HIS A 10 -8.633 -5.010 -0.714 1.00 0.00 N ATOM 0 H HIS A 10 -4.043 -5.623 0.305 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.264 -4.598 -2.157 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.362 -3.463 -2.893 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.394 -5.202 -3.107 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -6.584 -2.666 -0.462 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.680 -6.326 -2.186 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -8.831 -3.293 0.546 1.00 0.00 H new ATOM 160 N CYS A 11 -3.848 -2.157 -1.238 1.00 0.00 N ATOM 161 CA CYS A 11 -3.704 -0.876 -0.547 1.00 0.00 C ATOM 162 C CYS A 11 -4.970 -0.518 0.236 1.00 0.00 C ATOM 163 O CYS A 11 -6.016 -1.157 0.074 1.00 0.00 O ATOM 164 CB CYS A 11 -3.416 0.223 -1.572 1.00 0.00 C ATOM 165 SG CYS A 11 -2.249 -0.267 -2.887 1.00 0.00 S ATOM 0 H CYS A 11 -3.833 -2.078 -2.255 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.878 -0.961 0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.355 0.531 -2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.015 1.093 -1.052 1.00 0.00 H new ATOM 170 N LYS A 12 -4.879 0.514 1.070 1.00 0.00 N ATOM 171 CA LYS A 12 -6.021 0.969 1.859 1.00 0.00 C ATOM 172 C LYS A 12 -6.788 2.045 1.095 1.00 0.00 C ATOM 173 O LYS A 12 -6.299 2.563 0.089 1.00 0.00 O ATOM 174 CB LYS A 12 -5.565 1.516 3.217 1.00 0.00 C ATOM 175 CG LYS A 12 -4.875 0.485 4.094 1.00 0.00 C ATOM 176 CD LYS A 12 -4.398 1.079 5.415 1.00 0.00 C ATOM 177 CE LYS A 12 -3.075 1.828 5.273 1.00 0.00 C ATOM 178 NZ LYS A 12 -3.234 3.193 4.696 1.00 0.00 N ATOM 0 H LYS A 12 -4.025 1.052 1.217 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.677 0.116 2.035 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.885 2.352 3.052 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.431 1.910 3.749 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.562 -0.337 4.294 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.024 0.066 3.558 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.158 1.759 5.800 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.284 0.281 6.149 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.602 1.907 6.252 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.403 1.249 4.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.320 3.688 4.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.563 3.118 3.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.931 3.727 5.254 1.00 0.00 H new ATOM 192 N ARG A 13 -7.983 2.381 1.576 1.00 0.00 N ATOM 193 CA ARG A 13 -8.811 3.404 0.940 1.00 0.00 C ATOM 194 C ARG A 13 -8.214 4.790 1.176 1.00 0.00 C ATOM 195 O ARG A 13 -8.659 5.550 2.040 1.00 0.00 O ATOM 196 CB ARG A 13 -10.251 3.337 1.459 1.00 0.00 C ATOM 197 CG ARG A 13 -11.211 4.265 0.726 1.00 0.00 C ATOM 198 CD ARG A 13 -11.346 3.889 -0.742 1.00 0.00 C ATOM 199 NE ARG A 13 -12.013 2.598 -0.925 1.00 0.00 N ATOM 200 CZ ARG A 13 -12.205 2.017 -2.112 1.00 0.00 C ATOM 201 NH1 ARG A 13 -11.747 2.593 -3.220 1.00 0.00 N ATOM 202 NH2 ARG A 13 -12.852 0.857 -2.189 1.00 0.00 N ATOM 0 H ARG A 13 -8.400 1.959 2.406 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.831 3.215 -0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.612 2.312 1.371 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.257 3.587 2.520 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.190 4.226 1.203 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.857 5.293 0.807 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.909 4.664 -1.263 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.357 3.852 -1.198 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.352 2.113 -0.094 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.248 3.481 -3.164 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.895 2.147 -4.125 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.202 0.411 -1.341 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.998 0.414 -3.096 1.00 0.00 H new ATOM 216 N GLY A 14 -7.186 5.086 0.409 1.00 0.00 N ATOM 217 CA GLY A 14 -6.491 6.344 0.520 1.00 0.00 C ATOM 218 C GLY A 14 -5.097 6.232 -0.047 1.00 0.00 C ATOM 219 O GLY A 14 -4.474 7.230 -0.405 1.00 0.00 O ATOM 0 H GLY A 14 -6.812 4.462 -0.306 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.044 7.119 -0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.441 6.647 1.566 1.00 0.00 H new ATOM 223 N ASP A 15 -4.613 5.000 -0.122 1.00 0.00 N ATOM 224 CA ASP A 15 -3.288 4.718 -0.644 1.00 0.00 C ATOM 225 C ASP A 15 -3.354 4.495 -2.146 1.00 0.00 C ATOM 226 O ASP A 15 -4.434 4.459 -2.734 1.00 0.00 O ATOM 227 CB ASP A 15 -2.700 3.465 0.018 1.00 0.00 C ATOM 228 CG ASP A 15 -2.654 3.545 1.529 1.00 0.00 C ATOM 229 OD1 ASP A 15 -3.727 3.550 2.164 1.00 0.00 O ATOM 230 OD2 ASP A 15 -1.548 3.579 2.093 1.00 0.00 O ATOM 0 H ASP A 15 -5.128 4.172 0.177 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.650 5.574 -0.424 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.292 2.598 -0.274 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.691 3.304 -0.360 1.00 0.00 H new ATOM 235 N ARG A 16 -2.198 4.308 -2.751 1.00 0.00 N ATOM 236 CA ARG A 16 -2.112 4.045 -4.176 1.00 0.00 C ATOM 237 C ARG A 16 -1.087 2.948 -4.417 1.00 0.00 C ATOM 238 O ARG A 16 -0.029 2.926 -3.784 1.00 0.00 O ATOM 239 CB ARG A 16 -1.747 5.304 -4.971 1.00 0.00 C ATOM 240 CG ARG A 16 -0.375 5.875 -4.649 1.00 0.00 C ATOM 241 CD ARG A 16 0.139 6.784 -5.760 1.00 0.00 C ATOM 242 NE ARG A 16 0.479 6.039 -6.980 1.00 0.00 N ATOM 243 CZ ARG A 16 -0.369 5.794 -7.986 1.00 0.00 C ATOM 244 NH1 ARG A 16 -1.598 6.304 -7.973 1.00 0.00 N ATOM 245 NH2 ARG A 16 0.021 5.048 -9.016 1.00 0.00 N ATOM 0 H ARG A 16 -1.297 4.333 -2.274 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.092 3.722 -4.526 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.790 5.072 -6.035 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.499 6.070 -4.781 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.425 6.436 -3.716 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.330 5.059 -4.493 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.619 7.532 -5.993 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.020 7.321 -5.408 1.00 0.00 H new ATOM 0 HE ARG A 16 1.431 5.683 -7.067 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.900 6.887 -7.192 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.238 6.112 -8.744 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.965 4.663 -9.038 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.624 4.861 -9.783 1.00 0.00 H new ATOM 259 N VAL A 17 -1.421 2.027 -5.302 1.00 0.00 N ATOM 260 CA VAL A 17 -0.551 0.902 -5.604 1.00 0.00 C ATOM 261 C VAL A 17 0.713 1.333 -6.346 1.00 0.00 C ATOM 262 O VAL A 17 0.695 2.241 -7.184 1.00 0.00 O ATOM 263 CB VAL A 17 -1.300 -0.186 -6.412 1.00 0.00 C ATOM 264 CG1 VAL A 17 -1.774 0.353 -7.754 1.00 0.00 C ATOM 265 CG2 VAL A 17 -0.436 -1.427 -6.601 1.00 0.00 C ATOM 0 H VAL A 17 -2.295 2.035 -5.828 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.246 0.479 -4.647 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.179 -0.474 -5.836 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.296 -0.434 -8.298 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.451 1.192 -7.591 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.915 0.688 -8.336 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.990 -2.172 -7.172 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.473 -1.159 -7.140 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.172 -1.839 -5.627 1.00 0.00 H new ATOM 275 N ARG A 18 1.802 0.663 -6.017 1.00 0.00 N ATOM 276 CA ARG A 18 3.099 0.918 -6.621 1.00 0.00 C ATOM 277 C ARG A 18 3.596 -0.341 -7.307 1.00 0.00 C ATOM 278 O ARG A 18 4.205 -0.286 -8.373 1.00 0.00 O ATOM 279 CB ARG A 18 4.108 1.359 -5.564 1.00 0.00 C ATOM 280 CG ARG A 18 3.892 2.773 -5.063 1.00 0.00 C ATOM 281 CD ARG A 18 4.275 3.803 -6.114 1.00 0.00 C ATOM 282 NE ARG A 18 5.660 3.647 -6.575 1.00 0.00 N ATOM 283 CZ ARG A 18 6.745 3.851 -5.815 1.00 0.00 C ATOM 284 NH1 ARG A 18 6.625 4.250 -4.551 1.00 0.00 N ATOM 285 NH2 ARG A 18 7.956 3.659 -6.328 1.00 0.00 N ATOM 0 H ARG A 18 1.813 -0.079 -5.318 1.00 0.00 H new ATOM 0 HA ARG A 18 2.992 1.718 -7.354 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.058 0.673 -4.719 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.113 1.280 -5.979 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.846 2.906 -4.786 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.483 2.935 -4.162 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.600 3.717 -6.966 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.143 4.804 -5.703 1.00 0.00 H new ATOM 0 HE ARG A 18 5.807 3.363 -7.544 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.700 4.404 -4.150 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.458 4.402 -3.983 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.057 3.357 -7.297 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.784 3.813 -5.753 1.00 0.00 H new ATOM 299 N GLY A 19 3.326 -1.473 -6.678 1.00 0.00 N ATOM 300 CA GLY A 19 3.739 -2.748 -7.223 1.00 0.00 C ATOM 301 C GLY A 19 3.333 -3.899 -6.334 1.00 0.00 C ATOM 302 O GLY A 19 2.353 -3.805 -5.597 1.00 0.00 O ATOM 0 H GLY A 19 2.824 -1.531 -5.792 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.299 -2.880 -8.211 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.821 -2.754 -7.353 1.00 0.00 H new ATOM 306 N THR A 20 4.089 -4.979 -6.390 1.00 0.00 N ATOM 307 CA THR A 20 3.815 -6.156 -5.580 1.00 0.00 C ATOM 308 C THR A 20 5.062 -6.582 -4.821 1.00 0.00 C ATOM 309 O THR A 20 6.179 -6.390 -5.300 1.00 0.00 O ATOM 310 CB THR A 20 3.323 -7.329 -6.447 1.00 0.00 C ATOM 311 OG1 THR A 20 4.141 -7.443 -7.619 1.00 0.00 O ATOM 312 CG2 THR A 20 1.867 -7.140 -6.848 1.00 0.00 C ATOM 0 H THR A 20 4.906 -5.068 -6.994 1.00 0.00 H new ATOM 0 HA THR A 20 3.030 -5.890 -4.872 1.00 0.00 H new ATOM 0 HB THR A 20 3.398 -8.244 -5.860 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.825 -8.192 -8.167 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.546 -7.983 -7.460 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.247 -7.084 -5.953 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.764 -6.217 -7.419 1.00 0.00 H new ATOM 320 N CYS A 21 4.872 -7.148 -3.641 1.00 0.00 N ATOM 321 CA CYS A 21 5.996 -7.591 -2.826 1.00 0.00 C ATOM 322 C CYS A 21 6.185 -9.091 -2.954 1.00 0.00 C ATOM 323 O CYS A 21 7.295 -9.580 -3.143 1.00 0.00 O ATOM 324 CB CYS A 21 5.763 -7.235 -1.364 1.00 0.00 C ATOM 325 SG CYS A 21 5.027 -5.593 -1.111 1.00 0.00 S ATOM 0 H CYS A 21 3.955 -7.312 -3.225 1.00 0.00 H new ATOM 0 HA CYS A 21 6.894 -7.085 -3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.112 -7.986 -0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.714 -7.281 -0.833 1.00 0.00 H new ATOM 330 N GLY A 22 5.085 -9.818 -2.845 1.00 0.00 N ATOM 331 CA GLY A 22 5.140 -11.255 -2.946 1.00 0.00 C ATOM 332 C GLY A 22 3.765 -11.873 -3.029 1.00 0.00 C ATOM 333 O GLY A 22 2.809 -11.219 -3.458 1.00 0.00 O ATOM 0 H GLY A 22 4.153 -9.434 -2.688 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.716 -11.534 -3.828 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.666 -11.659 -2.081 1.00 0.00 H new ATOM 337 N ILE A 23 3.673 -13.131 -2.619 1.00 0.00 N ATOM 338 CA ILE A 23 2.419 -13.874 -2.649 1.00 0.00 C ATOM 339 C ILE A 23 1.313 -13.197 -1.841 1.00 0.00 C ATOM 340 O ILE A 23 1.204 -13.384 -0.630 1.00 0.00 O ATOM 341 CB ILE A 23 2.609 -15.326 -2.154 1.00 0.00 C ATOM 342 CG1 ILE A 23 3.448 -15.360 -0.869 1.00 0.00 C ATOM 343 CG2 ILE A 23 3.257 -16.171 -3.243 1.00 0.00 C ATOM 344 CD1 ILE A 23 3.607 -16.746 -0.279 1.00 0.00 C ATOM 0 H ILE A 23 4.463 -13.665 -2.257 1.00 0.00 H new ATOM 0 HA ILE A 23 2.108 -13.890 -3.693 1.00 0.00 H new ATOM 0 HB ILE A 23 1.629 -15.744 -1.925 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.436 -14.950 -1.080 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.985 -14.710 -0.127 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.386 -17.192 -2.883 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.620 -16.176 -4.127 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.230 -15.751 -3.499 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.211 -16.689 0.626 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.625 -17.152 -0.035 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.099 -17.396 -1.003 1.00 0.00 H new ATOM 356 N ARG A 24 0.489 -12.429 -2.553 1.00 0.00 N ATOM 357 CA ARG A 24 -0.648 -11.707 -1.981 1.00 0.00 C ATOM 358 C ARG A 24 -0.230 -10.464 -1.188 1.00 0.00 C ATOM 359 O ARG A 24 -0.947 -10.038 -0.281 1.00 0.00 O ATOM 360 CB ARG A 24 -1.509 -12.635 -1.113 1.00 0.00 C ATOM 361 CG ARG A 24 -2.219 -13.721 -1.906 1.00 0.00 C ATOM 362 CD ARG A 24 -2.808 -14.785 -0.992 1.00 0.00 C ATOM 363 NE ARG A 24 -1.769 -15.588 -0.337 1.00 0.00 N ATOM 364 CZ ARG A 24 -1.037 -16.523 -0.953 1.00 0.00 C ATOM 365 NH1 ARG A 24 -1.270 -16.826 -2.228 1.00 0.00 N ATOM 366 NH2 ARG A 24 -0.080 -17.162 -0.288 1.00 0.00 N ATOM 0 H ARG A 24 0.594 -12.289 -3.558 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.244 -11.357 -2.824 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.877 -13.102 -0.357 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.252 -12.038 -0.583 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.013 -13.275 -2.505 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.517 -14.184 -2.600 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.428 -14.307 -0.233 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.460 -15.439 -1.571 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.593 -15.422 0.654 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.009 -16.344 -2.740 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.709 -17.540 -2.693 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.096 -16.939 0.692 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.478 -17.875 -0.757 1.00 0.00 H new ATOM 380 N PHE A 25 0.889 -9.844 -1.565 1.00 0.00 N ATOM 381 CA PHE A 25 1.320 -8.608 -0.909 1.00 0.00 C ATOM 382 C PHE A 25 1.574 -7.562 -1.971 1.00 0.00 C ATOM 383 O PHE A 25 2.266 -7.824 -2.958 1.00 0.00 O ATOM 384 CB PHE A 25 2.599 -8.746 -0.075 1.00 0.00 C ATOM 385 CG PHE A 25 2.532 -9.686 1.101 1.00 0.00 C ATOM 386 CD1 PHE A 25 2.170 -11.012 0.947 1.00 0.00 C ATOM 387 CD2 PHE A 25 2.856 -9.229 2.369 1.00 0.00 C ATOM 388 CE1 PHE A 25 2.126 -11.865 2.034 1.00 0.00 C ATOM 389 CE2 PHE A 25 2.817 -10.077 3.458 1.00 0.00 C ATOM 390 CZ PHE A 25 2.450 -11.395 3.290 1.00 0.00 C ATOM 0 H PHE A 25 1.505 -10.171 -2.309 1.00 0.00 H new ATOM 0 HA PHE A 25 0.519 -8.334 -0.223 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.402 -9.078 -0.733 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.876 -7.758 0.292 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.919 -11.386 -0.035 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.142 -8.197 2.507 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.839 -12.897 1.900 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.074 -9.708 4.440 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.416 -12.059 4.141 1.00 0.00 H new ATOM 400 N LEU A 26 1.030 -6.384 -1.771 1.00 0.00 N ATOM 401 CA LEU A 26 1.209 -5.299 -2.720 1.00 0.00 C ATOM 402 C LEU A 26 1.953 -4.145 -2.082 1.00 0.00 C ATOM 403 O LEU A 26 1.776 -3.844 -0.903 1.00 0.00 O ATOM 404 CB LEU A 26 -0.129 -4.797 -3.273 1.00 0.00 C ATOM 405 CG LEU A 26 -0.826 -5.713 -4.291 1.00 0.00 C ATOM 406 CD1 LEU A 26 -1.365 -6.972 -3.630 1.00 0.00 C ATOM 407 CD2 LEU A 26 -1.944 -4.961 -4.994 1.00 0.00 C ATOM 0 H LEU A 26 0.458 -6.148 -0.960 1.00 0.00 H new ATOM 0 HA LEU A 26 1.795 -5.697 -3.548 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.808 -4.636 -2.435 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.036 -3.826 -3.741 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.085 -6.019 -5.030 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.851 -7.597 -4.379 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.543 -7.525 -3.175 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.088 -6.698 -2.861 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.430 -5.621 -5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.675 -4.624 -4.258 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.530 -4.098 -5.516 1.00 0.00 H new ATOM 419 N TYR A 27 2.765 -3.495 -2.883 1.00 0.00 N ATOM 420 CA TYR A 27 3.529 -2.346 -2.440 1.00 0.00 C ATOM 421 C TYR A 27 2.718 -1.098 -2.741 1.00 0.00 C ATOM 422 O TYR A 27 2.334 -0.874 -3.893 1.00 0.00 O ATOM 423 CB TYR A 27 4.882 -2.308 -3.160 1.00 0.00 C ATOM 424 CG TYR A 27 5.786 -1.169 -2.739 1.00 0.00 C ATOM 425 CD1 TYR A 27 5.974 -0.855 -1.398 1.00 0.00 C ATOM 426 CD2 TYR A 27 6.460 -0.413 -3.691 1.00 0.00 C ATOM 427 CE1 TYR A 27 6.806 0.180 -1.020 1.00 0.00 C ATOM 428 CE2 TYR A 27 7.291 0.623 -3.319 1.00 0.00 C ATOM 429 CZ TYR A 27 7.463 0.916 -1.985 1.00 0.00 C ATOM 430 OH TYR A 27 8.294 1.948 -1.614 1.00 0.00 O ATOM 0 H TYR A 27 2.916 -3.746 -3.860 1.00 0.00 H new ATOM 0 HA TYR A 27 3.726 -2.405 -1.370 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.400 -3.251 -2.983 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.706 -2.238 -4.233 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.462 -1.429 -0.640 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.331 -0.641 -4.739 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.942 0.413 0.026 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.805 1.202 -4.072 1.00 0.00 H new ATOM 0 HH TYR A 27 8.679 2.362 -2.415 1.00 0.00 H new ATOM 440 N CYS A 28 2.424 -0.309 -1.717 1.00 0.00 N ATOM 441 CA CYS A 28 1.616 0.884 -1.907 1.00 0.00 C ATOM 442 C CYS A 28 2.214 2.097 -1.211 1.00 0.00 C ATOM 443 O CYS A 28 3.152 1.992 -0.418 1.00 0.00 O ATOM 444 CB CYS A 28 0.202 0.662 -1.361 1.00 0.00 C ATOM 445 SG CYS A 28 -0.593 -0.889 -1.892 1.00 0.00 S ATOM 0 H CYS A 28 2.729 -0.472 -0.757 1.00 0.00 H new ATOM 0 HA CYS A 28 1.586 1.075 -2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.243 0.678 -0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.426 1.498 -1.669 1.00 0.00 H new ATOM 450 N CYS A 29 1.626 3.243 -1.505 1.00 0.00 N ATOM 451 CA CYS A 29 2.023 4.511 -0.917 1.00 0.00 C ATOM 452 C CYS A 29 0.772 5.331 -0.652 1.00 0.00 C ATOM 453 O CYS A 29 -0.013 5.571 -1.570 1.00 0.00 O ATOM 454 CB CYS A 29 2.946 5.297 -1.854 1.00 0.00 C ATOM 455 SG CYS A 29 4.448 4.410 -2.378 1.00 0.00 S ATOM 0 H CYS A 29 0.852 3.321 -2.165 1.00 0.00 H new ATOM 0 HA CYS A 29 2.566 4.313 0.007 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.381 5.580 -2.742 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.243 6.221 -1.357 1.00 0.00 H new ATOM 0 HG CYS A 29 5.455 5.232 -2.390 1.00 0.00 H new