USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 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 Single : A 6 SER OG : rot -166:sc= 0.937 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0615 USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0405) USER MOD Single : A 22 THR OG1 : rot 77:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 6.809 4.536 3.399 1.00 0.00 N ATOM 61 CA CYS A 4 5.464 4.980 3.668 1.00 0.00 C ATOM 62 C CYS A 4 4.990 4.333 4.952 1.00 0.00 C ATOM 63 O CYS A 4 4.504 5.012 5.861 1.00 0.00 O ATOM 64 CB CYS A 4 4.544 4.604 2.508 1.00 0.00 C ATOM 65 SG CYS A 4 5.135 5.177 0.880 1.00 0.00 S ATOM 0 HA CYS A 4 5.445 6.064 3.776 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.433 3.520 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.554 5.022 2.692 1.00 0.00 H new ATOM 70 N ASP A 5 5.152 2.998 5.022 1.00 0.00 N ATOM 71 CA ASP A 5 4.837 2.188 6.214 1.00 0.00 C ATOM 72 C ASP A 5 3.371 2.259 6.621 1.00 0.00 C ATOM 73 O ASP A 5 3.029 1.903 7.756 1.00 0.00 O ATOM 74 CB ASP A 5 5.739 2.564 7.406 1.00 0.00 C ATOM 75 CG ASP A 5 7.194 2.231 7.195 1.00 0.00 C ATOM 76 OD1 ASP A 5 7.942 3.070 6.641 1.00 0.00 O ATOM 77 OD2 ASP A 5 7.627 1.127 7.562 1.00 0.00 O ATOM 0 H ASP A 5 5.510 2.445 4.243 1.00 0.00 H new ATOM 0 HA ASP A 5 5.038 1.156 5.928 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.644 3.633 7.599 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.383 2.047 8.297 1.00 0.00 H new ATOM 82 N SER A 6 2.514 2.688 5.688 1.00 0.00 N ATOM 83 CA SER A 6 1.080 2.781 5.904 1.00 0.00 C ATOM 84 C SER A 6 0.547 1.416 6.381 1.00 0.00 C ATOM 85 O SER A 6 0.784 0.394 5.726 1.00 0.00 O ATOM 86 CB SER A 6 0.409 3.201 4.597 1.00 0.00 C ATOM 87 OG SER A 6 1.046 4.367 4.057 1.00 0.00 O ATOM 0 H SER A 6 2.807 2.981 4.756 1.00 0.00 H new ATOM 0 HA SER A 6 0.858 3.525 6.669 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.460 2.385 3.876 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.647 3.405 4.773 1.00 0.00 H new ATOM 0 HG SER A 6 0.482 4.752 3.355 1.00 0.00 H new ATOM 93 N PRO A 7 -0.151 1.390 7.528 1.00 0.00 N ATOM 94 CA PRO A 7 -0.577 0.141 8.170 1.00 0.00 C ATOM 95 C PRO A 7 -1.553 -0.672 7.324 1.00 0.00 C ATOM 96 O PRO A 7 -1.407 -1.895 7.183 1.00 0.00 O ATOM 97 CB PRO A 7 -1.236 0.602 9.478 1.00 0.00 C ATOM 98 CG PRO A 7 -1.604 2.031 9.251 1.00 0.00 C ATOM 99 CD PRO A 7 -0.596 2.581 8.282 1.00 0.00 C ATOM 0 HA PRO A 7 0.268 -0.531 8.322 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.116 0.001 9.708 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.552 0.501 10.320 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.614 2.113 8.849 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.588 2.589 10.187 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.039 3.329 7.625 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.235 3.062 8.798 1.00 0.00 H new ATOM 107 N PHE A 8 -2.520 -0.009 6.750 1.00 0.00 N ATOM 108 CA PHE A 8 -3.519 -0.669 5.967 1.00 0.00 C ATOM 109 C PHE A 8 -3.693 0.043 4.667 1.00 0.00 C ATOM 110 O PHE A 8 -3.524 1.252 4.590 1.00 0.00 O ATOM 111 CB PHE A 8 -4.868 -0.744 6.710 1.00 0.00 C ATOM 112 CG PHE A 8 -4.848 -1.585 7.959 1.00 0.00 C ATOM 113 CD1 PHE A 8 -4.982 -2.961 7.883 1.00 0.00 C ATOM 114 CD2 PHE A 8 -4.695 -0.999 9.206 1.00 0.00 C ATOM 115 CE1 PHE A 8 -4.963 -3.739 9.022 1.00 0.00 C ATOM 116 CE2 PHE A 8 -4.676 -1.771 10.349 1.00 0.00 C ATOM 117 CZ PHE A 8 -4.810 -3.143 10.258 1.00 0.00 C ATOM 0 H PHE A 8 -2.634 1.003 6.814 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.183 -1.690 5.786 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.180 0.267 6.973 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.621 -1.143 6.030 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.103 -3.432 6.919 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.590 0.073 9.283 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.068 -4.811 8.947 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.556 -1.303 11.315 1.00 0.00 H new ATOM 0 HZ PHE A 8 -4.795 -3.748 11.152 1.00 0.00 H new ATOM 127 N CYS A 9 -3.969 -0.711 3.661 1.00 0.00 N ATOM 128 CA CYS A 9 -4.255 -0.223 2.347 1.00 0.00 C ATOM 129 C CYS A 9 -5.023 -1.337 1.683 1.00 0.00 C ATOM 130 O CYS A 9 -5.030 -2.470 2.210 1.00 0.00 O ATOM 131 CB CYS A 9 -2.949 0.091 1.596 1.00 0.00 C ATOM 132 SG CYS A 9 -3.144 0.912 -0.034 1.00 0.00 S ATOM 0 H CYS A 9 -4.004 -1.728 3.729 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.826 0.705 2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.331 0.726 2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.403 -0.841 1.450 1.00 0.00 H new ATOM 137 N SER A 10 -5.690 -1.065 0.614 1.00 0.00 N ATOM 138 CA SER A 10 -6.501 -2.063 -0.042 1.00 0.00 C ATOM 139 C SER A 10 -6.578 -1.761 -1.513 1.00 0.00 C ATOM 140 O SER A 10 -6.035 -0.783 -1.953 1.00 0.00 O ATOM 141 CB SER A 10 -7.913 -2.051 0.553 1.00 0.00 C ATOM 142 OG SER A 10 -7.878 -2.273 1.952 1.00 0.00 O ATOM 0 H SER A 10 -5.696 -0.151 0.162 1.00 0.00 H new ATOM 0 HA SER A 10 -6.052 -3.045 0.106 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.391 -1.093 0.345 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.519 -2.820 0.074 1.00 0.00 H new ATOM 0 HG SER A 10 -8.791 -2.260 2.308 1.00 0.00 H new ATOM 148 N LEU A 11 -7.263 -2.599 -2.267 1.00 0.00 N ATOM 149 CA LEU A 11 -7.463 -2.336 -3.675 1.00 0.00 C ATOM 150 C LEU A 11 -8.549 -1.275 -3.852 1.00 0.00 C ATOM 151 O LEU A 11 -8.627 -0.604 -4.870 1.00 0.00 O ATOM 152 CB LEU A 11 -7.810 -3.615 -4.484 1.00 0.00 C ATOM 153 CG LEU A 11 -9.145 -4.342 -4.192 1.00 0.00 C ATOM 154 CD1 LEU A 11 -9.459 -5.310 -5.316 1.00 0.00 C ATOM 155 CD2 LEU A 11 -9.112 -5.119 -2.879 1.00 0.00 C ATOM 0 H LEU A 11 -7.687 -3.463 -1.929 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.519 -1.966 -4.075 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.803 -3.349 -5.541 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.003 -4.332 -4.331 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.913 -3.573 -4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.400 -5.819 -5.106 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.545 -4.762 -6.254 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.659 -6.045 -5.397 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.073 -5.610 -2.722 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.323 -5.870 -2.920 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.917 -4.433 -2.055 1.00 0.00 H new ATOM 167 N PHE A 12 -9.389 -1.153 -2.838 1.00 0.00 N ATOM 168 CA PHE A 12 -10.453 -0.165 -2.825 1.00 0.00 C ATOM 169 C PHE A 12 -9.874 1.177 -2.407 1.00 0.00 C ATOM 170 O PHE A 12 -10.143 2.208 -3.008 1.00 0.00 O ATOM 171 CB PHE A 12 -11.557 -0.590 -1.842 1.00 0.00 C ATOM 172 CG PHE A 12 -12.080 -1.986 -2.066 1.00 0.00 C ATOM 173 CD1 PHE A 12 -12.114 -2.899 -1.030 1.00 0.00 C ATOM 174 CD2 PHE A 12 -12.517 -2.390 -3.315 1.00 0.00 C ATOM 175 CE1 PHE A 12 -12.578 -4.184 -1.235 1.00 0.00 C ATOM 176 CE2 PHE A 12 -12.978 -3.670 -3.523 1.00 0.00 C ATOM 177 CZ PHE A 12 -13.009 -4.570 -2.480 1.00 0.00 C ATOM 0 H PHE A 12 -9.352 -1.736 -2.002 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.889 -0.084 -3.821 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.170 -0.518 -0.825 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.386 0.113 -1.918 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -11.774 -2.605 -0.048 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.496 -1.691 -4.138 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -12.602 -4.886 -0.415 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.316 -3.969 -4.504 1.00 0.00 H new ATOM 0 HZ PHE A 12 -13.371 -5.575 -2.641 1.00 0.00 H new ATOM 187 N ARG A 13 -9.066 1.137 -1.378 1.00 0.00 N ATOM 188 CA ARG A 13 -8.396 2.300 -0.853 1.00 0.00 C ATOM 189 C ARG A 13 -6.919 2.163 -1.099 1.00 0.00 C ATOM 190 O ARG A 13 -6.206 1.573 -0.297 1.00 0.00 O ATOM 191 CB ARG A 13 -8.675 2.462 0.649 1.00 0.00 C ATOM 192 CG ARG A 13 -10.135 2.694 1.024 1.00 0.00 C ATOM 193 CD ARG A 13 -10.683 3.974 0.410 1.00 0.00 C ATOM 194 NE ARG A 13 -12.035 4.280 0.894 1.00 0.00 N ATOM 195 CZ ARG A 13 -12.722 5.395 0.591 1.00 0.00 C ATOM 196 NH1 ARG A 13 -12.237 6.262 -0.284 1.00 0.00 N ATOM 197 NH2 ARG A 13 -13.907 5.627 1.143 1.00 0.00 N ATOM 0 H ARG A 13 -8.851 0.278 -0.872 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.773 3.190 -1.358 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.323 1.568 1.165 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.085 3.299 1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.734 1.846 0.691 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.228 2.743 2.109 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.017 4.804 0.646 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.700 3.877 -0.676 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.485 3.598 1.504 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.338 6.086 -0.732 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.763 7.106 -0.510 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.302 4.957 1.802 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.422 6.476 0.908 1.00 0.00 H new ATOM 211 N ILE A 14 -6.486 2.636 -2.244 1.00 0.00 N ATOM 212 CA ILE A 14 -5.079 2.591 -2.625 1.00 0.00 C ATOM 213 C ILE A 14 -4.415 3.912 -2.286 1.00 0.00 C ATOM 214 O ILE A 14 -3.188 4.053 -2.353 1.00 0.00 O ATOM 215 CB ILE A 14 -4.877 2.282 -4.148 1.00 0.00 C ATOM 216 CG1 ILE A 14 -5.720 3.229 -5.022 1.00 0.00 C ATOM 217 CG2 ILE A 14 -5.185 0.826 -4.466 1.00 0.00 C ATOM 218 CD1 ILE A 14 -5.521 3.055 -6.515 1.00 0.00 C ATOM 0 H ILE A 14 -7.093 3.064 -2.943 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.620 1.778 -2.063 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.826 2.455 -4.382 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.774 3.076 -4.789 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.481 4.258 -4.754 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.035 0.646 -5.531 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.521 0.180 -3.892 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.220 0.607 -4.204 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.154 3.762 -7.051 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.477 3.239 -6.767 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.789 2.038 -6.802 1.00 0.00 H new ATOM 230 N GLY A 15 -5.234 4.856 -1.847 1.00 0.00 N ATOM 231 CA GLY A 15 -4.793 6.201 -1.552 1.00 0.00 C ATOM 232 C GLY A 15 -4.042 6.316 -0.251 1.00 0.00 C ATOM 233 O GLY A 15 -3.762 7.414 0.211 1.00 0.00 O ATOM 0 H GLY A 15 -6.230 4.704 -1.686 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.155 6.552 -2.363 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.660 6.861 -1.521 1.00 0.00 H new ATOM 237 N LEU A 16 -3.760 5.196 0.371 1.00 0.00 N ATOM 238 CA LEU A 16 -2.921 5.183 1.557 1.00 0.00 C ATOM 239 C LEU A 16 -1.443 5.214 1.156 1.00 0.00 C ATOM 240 O LEU A 16 -0.553 5.480 1.987 1.00 0.00 O ATOM 241 CB LEU A 16 -3.201 3.960 2.450 1.00 0.00 C ATOM 242 CG LEU A 16 -4.568 3.879 3.161 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.874 5.147 3.937 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.683 3.545 2.200 1.00 0.00 C ATOM 0 H LEU A 16 -4.097 4.279 0.079 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.160 6.074 2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.091 3.066 1.836 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.425 3.920 3.214 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.501 3.062 3.879 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.845 5.051 4.423 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.104 5.306 4.692 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.893 5.996 3.254 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.628 3.498 2.741 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.743 4.315 1.431 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.484 2.581 1.733 1.00 0.00 H new ATOM 256 N CYS A 17 -1.183 4.955 -0.111 1.00 0.00 N ATOM 257 CA CYS A 17 0.163 4.952 -0.643 1.00 0.00 C ATOM 258 C CYS A 17 0.163 5.722 -1.960 1.00 0.00 C ATOM 259 O CYS A 17 -0.373 5.240 -2.963 1.00 0.00 O ATOM 260 CB CYS A 17 0.627 3.513 -0.879 1.00 0.00 C ATOM 261 SG CYS A 17 0.429 2.411 0.566 1.00 0.00 S ATOM 0 H CYS A 17 -1.903 4.740 -0.801 1.00 0.00 H new ATOM 0 HA CYS A 17 0.845 5.424 0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.069 3.097 -1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.677 3.526 -1.170 1.00 0.00 H new ATOM 266 N GLY A 18 0.730 6.907 -1.958 1.00 0.00 N ATOM 267 CA GLY A 18 0.696 7.736 -3.136 1.00 0.00 C ATOM 268 C GLY A 18 2.048 7.939 -3.780 1.00 0.00 C ATOM 269 O GLY A 18 2.879 8.693 -3.266 1.00 0.00 O ATOM 0 H GLY A 18 1.216 7.314 -1.159 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.021 7.288 -3.865 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.280 8.708 -2.872 1.00 0.00 H new ATOM 273 N ASP A 19 2.292 7.171 -4.844 1.00 0.00 N ATOM 274 CA ASP A 19 3.445 7.265 -5.777 1.00 0.00 C ATOM 275 C ASP A 19 4.736 6.750 -5.192 1.00 0.00 C ATOM 276 O ASP A 19 5.606 6.250 -5.900 1.00 0.00 O ATOM 277 CB ASP A 19 3.609 8.685 -6.299 1.00 0.00 C ATOM 278 CG ASP A 19 4.561 8.788 -7.478 1.00 0.00 C ATOM 279 OD1 ASP A 19 4.103 8.615 -8.629 1.00 0.00 O ATOM 280 OD2 ASP A 19 5.764 9.078 -7.284 1.00 0.00 O ATOM 0 H ASP A 19 1.657 6.416 -5.104 1.00 0.00 H new ATOM 0 HA ASP A 19 3.211 6.607 -6.614 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.633 9.070 -6.595 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.972 9.321 -5.492 1.00 0.00 H new ATOM 285 N LYS A 20 4.851 6.862 -3.921 1.00 0.00 N ATOM 286 CA LYS A 20 6.031 6.433 -3.210 1.00 0.00 C ATOM 287 C LYS A 20 6.041 4.929 -3.043 1.00 0.00 C ATOM 288 O LYS A 20 7.009 4.252 -3.400 1.00 0.00 O ATOM 289 CB LYS A 20 6.099 7.138 -1.867 1.00 0.00 C ATOM 290 CG LYS A 20 6.302 8.638 -1.977 1.00 0.00 C ATOM 291 CD LYS A 20 7.710 8.966 -2.460 1.00 0.00 C ATOM 292 CE LYS A 20 7.951 10.464 -2.551 1.00 0.00 C ATOM 293 NZ LYS A 20 7.119 11.108 -3.591 1.00 0.00 N ATOM 0 H LYS A 20 4.126 7.258 -3.322 1.00 0.00 H new ATOM 0 HA LYS A 20 6.915 6.701 -3.789 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.178 6.944 -1.317 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.915 6.711 -1.283 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.570 9.058 -2.667 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.129 9.104 -1.007 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.438 8.523 -1.780 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.871 8.514 -3.438 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.739 10.922 -1.585 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.004 10.647 -2.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.392 12.107 -3.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.263 10.624 -4.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.117 11.046 -3.321 1.00 0.00 H new ATOM 307 N CYS A 21 4.960 4.403 -2.569 1.00 0.00 N ATOM 308 CA CYS A 21 4.862 2.996 -2.337 1.00 0.00 C ATOM 309 C CYS A 21 3.578 2.510 -2.963 1.00 0.00 C ATOM 310 O CYS A 21 2.741 3.326 -3.390 1.00 0.00 O ATOM 311 CB CYS A 21 4.842 2.712 -0.837 1.00 0.00 C ATOM 312 SG CYS A 21 6.131 3.569 0.124 1.00 0.00 S ATOM 0 H CYS A 21 4.121 4.933 -2.332 1.00 0.00 H new ATOM 0 HA CYS A 21 5.719 2.483 -2.774 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.866 2.995 -0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.949 1.638 -0.684 1.00 0.00 H new ATOM 317 N THR A 22 3.405 1.233 -3.009 1.00 0.00 N ATOM 318 CA THR A 22 2.226 0.646 -3.547 1.00 0.00 C ATOM 319 C THR A 22 1.788 -0.422 -2.564 1.00 0.00 C ATOM 320 O THR A 22 2.629 -1.035 -1.908 1.00 0.00 O ATOM 321 CB THR A 22 2.517 0.018 -4.938 1.00 0.00 C ATOM 322 OG1 THR A 22 3.088 1.021 -5.819 1.00 0.00 O ATOM 323 CG2 THR A 22 1.246 -0.532 -5.570 1.00 0.00 C ATOM 0 H THR A 22 4.089 0.557 -2.669 1.00 0.00 H new ATOM 0 HA THR A 22 1.445 1.393 -3.688 1.00 0.00 H new ATOM 0 HB THR A 22 3.220 -0.803 -4.796 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.030 1.162 -5.587 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.481 -0.965 -6.542 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.821 -1.300 -4.924 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.524 0.275 -5.697 1.00 0.00 H new ATOM 331 N CYS A 23 0.532 -0.605 -2.385 1.00 0.00 N ATOM 332 CA CYS A 23 0.108 -1.609 -1.474 1.00 0.00 C ATOM 333 C CYS A 23 -0.261 -2.879 -2.187 1.00 0.00 C ATOM 334 O CYS A 23 -0.743 -2.858 -3.329 1.00 0.00 O ATOM 335 CB CYS A 23 -0.999 -1.123 -0.548 1.00 0.00 C ATOM 336 SG CYS A 23 -2.491 -0.477 -1.359 1.00 0.00 S ATOM 0 H CYS A 23 -0.213 -0.084 -2.848 1.00 0.00 H new ATOM 0 HA CYS A 23 0.959 -1.837 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.291 -1.949 0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.592 -0.342 0.094 1.00 0.00 H new ATOM 341 N VAL A 24 0.026 -3.976 -1.551 1.00 0.00 N ATOM 342 CA VAL A 24 -0.308 -5.265 -2.069 1.00 0.00 C ATOM 343 C VAL A 24 -1.456 -5.862 -1.241 1.00 0.00 C ATOM 344 O VAL A 24 -1.258 -6.301 -0.112 1.00 0.00 O ATOM 345 CB VAL A 24 0.942 -6.217 -2.142 1.00 0.00 C ATOM 346 CG1 VAL A 24 1.675 -6.325 -0.808 1.00 0.00 C ATOM 347 CG2 VAL A 24 0.552 -7.596 -2.657 1.00 0.00 C ATOM 0 H VAL A 24 0.503 -3.999 -0.650 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.647 -5.155 -3.099 1.00 0.00 H new ATOM 0 HB VAL A 24 1.636 -5.765 -2.851 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.529 -6.994 -0.915 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.023 -5.338 -0.503 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.997 -6.720 -0.051 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.436 -8.233 -2.697 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.185 -8.040 -1.987 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.126 -7.504 -3.656 1.00 0.00 H new ATOM 357 N PRO A 25 -2.689 -5.786 -1.757 1.00 0.00 N ATOM 358 CA PRO A 25 -3.861 -6.310 -1.070 1.00 0.00 C ATOM 359 C PRO A 25 -3.884 -7.830 -1.096 1.00 0.00 C ATOM 360 O PRO A 25 -3.740 -8.439 -2.163 1.00 0.00 O ATOM 361 CB PRO A 25 -5.041 -5.756 -1.889 1.00 0.00 C ATOM 362 CG PRO A 25 -4.454 -4.759 -2.828 1.00 0.00 C ATOM 363 CD PRO A 25 -3.043 -5.179 -3.046 1.00 0.00 C ATOM 0 HA PRO A 25 -3.885 -6.022 -0.019 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -5.548 -6.553 -2.433 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -5.783 -5.291 -1.240 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.004 -4.738 -3.769 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -4.501 -3.754 -2.409 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.954 -5.890 -3.867 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -2.400 -4.332 -3.286 1.00 0.00 H new ATOM 371 N LEU A 26 -4.056 -8.449 0.054 1.00 0.00 N ATOM 372 CA LEU A 26 -4.108 -9.888 0.120 1.00 0.00 C ATOM 373 C LEU A 26 -5.247 -10.384 1.033 1.00 0.00 C ATOM 374 O LEU A 26 -5.082 -10.490 2.251 1.00 0.00 O ATOM 375 CB LEU A 26 -2.738 -10.530 0.540 1.00 0.00 C ATOM 376 CG LEU A 26 -2.148 -10.187 1.935 1.00 0.00 C ATOM 377 CD1 LEU A 26 -1.045 -11.158 2.281 1.00 0.00 C ATOM 378 CD2 LEU A 26 -1.585 -8.779 1.975 1.00 0.00 C ATOM 0 H LEU A 26 -4.162 -7.976 0.952 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.320 -10.222 -0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.851 -11.613 0.486 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.998 -10.249 -0.210 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.960 -10.259 2.658 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.637 -10.911 3.261 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.445 -12.172 2.300 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.256 -11.094 1.532 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.182 -8.577 2.967 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.791 -8.683 1.234 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.377 -8.064 1.753 1.00 0.00 H new ATOM 390 N PRO A 27 -6.464 -10.598 0.490 1.00 0.00 N ATOM 391 CA PRO A 27 -6.835 -10.240 -0.882 1.00 0.00 C ATOM 392 C PRO A 27 -7.391 -8.814 -0.957 1.00 0.00 C ATOM 393 O PRO A 27 -7.409 -8.204 -2.023 1.00 0.00 O ATOM 394 CB PRO A 27 -7.963 -11.235 -1.218 1.00 0.00 C ATOM 395 CG PRO A 27 -8.164 -12.066 0.005 1.00 0.00 C ATOM 396 CD PRO A 27 -7.556 -11.314 1.145 1.00 0.00 C ATOM 0 HA PRO A 27 -5.982 -10.281 -1.560 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -8.879 -10.709 -1.486 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.692 -11.857 -2.071 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -9.225 -12.243 0.181 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -7.692 -13.042 -0.109 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -8.269 -10.633 1.611 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.195 -11.981 1.927 1.00 0.00 H new ATOM 404 N ILE A 28 -7.822 -8.294 0.183 1.00 0.00 N ATOM 405 CA ILE A 28 -8.418 -6.975 0.241 1.00 0.00 C ATOM 406 C ILE A 28 -7.470 -5.996 0.904 1.00 0.00 C ATOM 407 O ILE A 28 -7.064 -5.017 0.298 1.00 0.00 O ATOM 408 CB ILE A 28 -9.777 -6.982 0.996 1.00 0.00 C ATOM 409 CG1 ILE A 28 -10.774 -7.917 0.288 1.00 0.00 C ATOM 410 CG2 ILE A 28 -10.339 -5.562 1.096 1.00 0.00 C ATOM 411 CD1 ILE A 28 -12.120 -8.034 0.977 1.00 0.00 C ATOM 0 H ILE A 28 -7.768 -8.771 1.083 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.607 -6.662 -0.786 1.00 0.00 H new ATOM 0 HB ILE A 28 -9.615 -7.355 2.007 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.930 -7.558 -0.729 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.331 -8.910 0.212 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -11.291 -5.584 1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -9.636 -4.930 1.638 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.492 -5.160 0.095 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -12.760 -8.711 0.412 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -11.980 -8.424 1.985 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -12.588 -7.051 1.030 1.00 0.00 H new ATOM 423 N PHE A 29 -7.111 -6.271 2.126 1.00 0.00 N ATOM 424 CA PHE A 29 -6.206 -5.428 2.865 1.00 0.00 C ATOM 425 C PHE A 29 -4.797 -5.907 2.643 1.00 0.00 C ATOM 426 O PHE A 29 -4.567 -7.103 2.437 1.00 0.00 O ATOM 427 CB PHE A 29 -6.540 -5.432 4.368 1.00 0.00 C ATOM 428 CG PHE A 29 -7.886 -4.847 4.713 1.00 0.00 C ATOM 429 CD1 PHE A 29 -8.007 -3.506 5.042 1.00 0.00 C ATOM 430 CD2 PHE A 29 -9.025 -5.635 4.713 1.00 0.00 C ATOM 431 CE1 PHE A 29 -9.237 -2.964 5.358 1.00 0.00 C ATOM 432 CE2 PHE A 29 -10.257 -5.098 5.027 1.00 0.00 C ATOM 433 CZ PHE A 29 -10.363 -3.760 5.352 1.00 0.00 C ATOM 0 H PHE A 29 -7.437 -7.088 2.642 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.309 -4.403 2.508 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -6.500 -6.458 4.733 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.769 -4.874 4.900 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.129 -2.878 5.051 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -8.948 -6.683 4.464 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -9.317 -1.917 5.610 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -11.137 -5.724 5.019 1.00 0.00 H new ATOM 0 HZ PHE A 29 -11.326 -3.338 5.601 1.00 0.00 H new ATOM 443 N GLY A 30 -3.875 -4.998 2.619 1.00 0.00 N ATOM 444 CA GLY A 30 -2.508 -5.351 2.453 1.00 0.00 C ATOM 445 C GLY A 30 -1.595 -4.310 2.999 1.00 0.00 C ATOM 446 O GLY A 30 -2.057 -3.261 3.479 1.00 0.00 O ATOM 0 H GLY A 30 -4.050 -3.998 2.714 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.315 -6.301 2.952 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.297 -5.499 1.394 1.00 0.00 H new ATOM 450 N LEU A 31 -0.319 -4.579 2.916 1.00 0.00 N ATOM 451 CA LEU A 31 0.693 -3.688 3.420 1.00 0.00 C ATOM 452 C LEU A 31 1.180 -2.764 2.323 1.00 0.00 C ATOM 453 O LEU A 31 0.934 -3.015 1.132 1.00 0.00 O ATOM 454 CB LEU A 31 1.849 -4.480 4.101 1.00 0.00 C ATOM 455 CG LEU A 31 2.558 -5.603 3.300 1.00 0.00 C ATOM 456 CD1 LEU A 31 3.472 -5.058 2.212 1.00 0.00 C ATOM 457 CD2 LEU A 31 3.334 -6.505 4.236 1.00 0.00 C ATOM 0 H LEU A 31 0.051 -5.430 2.493 1.00 0.00 H new ATOM 0 HA LEU A 31 0.255 -3.059 4.195 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.609 -3.760 4.403 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.451 -4.926 5.013 1.00 0.00 H new ATOM 0 HG LEU A 31 1.779 -6.180 2.802 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.942 -5.887 1.683 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.887 -4.464 1.509 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.242 -4.432 2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.827 -7.289 3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.084 -5.919 4.767 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.651 -6.957 4.955 1.00 0.00 H new ATOM 469 N CYS A 32 1.860 -1.729 2.705 1.00 0.00 N ATOM 470 CA CYS A 32 2.339 -0.747 1.781 1.00 0.00 C ATOM 471 C CYS A 32 3.820 -0.976 1.569 1.00 0.00 C ATOM 472 O CYS A 32 4.623 -0.799 2.489 1.00 0.00 O ATOM 473 CB CYS A 32 2.082 0.642 2.348 1.00 0.00 C ATOM 474 SG CYS A 32 2.316 2.008 1.177 1.00 0.00 S ATOM 0 H CYS A 32 2.101 -1.539 3.678 1.00 0.00 H new ATOM 0 HA CYS A 32 1.822 -0.829 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.060 0.680 2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.743 0.797 3.200 1.00 0.00 H new ATOM 479 N VAL A 33 4.183 -1.382 0.391 1.00 0.00 N ATOM 480 CA VAL A 33 5.543 -1.742 0.109 1.00 0.00 C ATOM 481 C VAL A 33 6.092 -0.888 -1.039 1.00 0.00 C ATOM 482 O VAL A 33 5.361 -0.560 -1.980 1.00 0.00 O ATOM 483 CB VAL A 33 5.643 -3.279 -0.231 1.00 0.00 C ATOM 484 CG1 VAL A 33 4.806 -3.658 -1.452 1.00 0.00 C ATOM 485 CG2 VAL A 33 7.084 -3.737 -0.404 1.00 0.00 C ATOM 0 H VAL A 33 3.548 -1.474 -0.402 1.00 0.00 H new ATOM 0 HA VAL A 33 6.149 -1.550 0.994 1.00 0.00 H new ATOM 0 HB VAL A 33 5.229 -3.804 0.630 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.908 -4.726 -1.646 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.759 -3.422 -1.263 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.154 -3.097 -2.320 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.102 -4.802 -0.637 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.548 -3.180 -1.218 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.636 -3.558 0.519 1.00 0.00 H new ATOM 495 N PRO A 34 7.328 -0.409 -0.934 1.00 0.00 N ATOM 496 CA PRO A 34 7.971 0.246 -2.047 1.00 0.00 C ATOM 497 C PRO A 34 8.245 -0.781 -3.150 1.00 0.00 C ATOM 498 O PRO A 34 9.015 -1.729 -2.974 1.00 0.00 O ATOM 499 CB PRO A 34 9.271 0.796 -1.465 1.00 0.00 C ATOM 500 CG PRO A 34 9.518 -0.018 -0.243 1.00 0.00 C ATOM 501 CD PRO A 34 8.172 -0.423 0.276 1.00 0.00 C ATOM 0 HA PRO A 34 7.367 1.036 -2.494 1.00 0.00 H new ATOM 0 HB2 PRO A 34 10.093 0.702 -2.175 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.179 1.855 -1.223 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.124 -0.894 -0.476 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.065 0.558 0.503 1.00 0.00 H new ATOM 0 HD2 PRO A 34 8.198 -1.410 0.738 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.805 0.272 1.031 1.00 0.00 H new ATOM 509 N ASP A 35 7.579 -0.612 -4.255 1.00 0.00 N ATOM 510 CA ASP A 35 7.654 -1.541 -5.380 1.00 0.00 C ATOM 511 C ASP A 35 8.802 -1.207 -6.279 1.00 0.00 C ATOM 512 O ASP A 35 9.114 -1.939 -7.229 1.00 0.00 O ATOM 513 CB ASP A 35 6.371 -1.499 -6.181 1.00 0.00 C ATOM 514 CG ASP A 35 6.023 -0.118 -6.677 1.00 0.00 C ATOM 515 OD1 ASP A 35 5.691 0.762 -5.837 1.00 0.00 O ATOM 516 OD2 ASP A 35 6.050 0.119 -7.898 1.00 0.00 O ATOM 0 H ASP A 35 6.957 0.180 -4.417 1.00 0.00 H new ATOM 0 HA ASP A 35 7.803 -2.541 -4.974 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.461 -2.172 -7.034 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.553 -1.873 -5.565 1.00 0.00 H new