USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 219 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 146:sc= -0.108 (180deg=-1.32!) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 127:sc= 0.511 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.534 K(o=0.53,f=-1.8) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 33 SER OG : rot 179:sc= 0.764 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -8.934 6.159 -2.905 1.00 0.00 N ATOM 64 CA CYS A 4 -7.971 5.449 -3.753 1.00 0.00 C ATOM 65 C CYS A 4 -8.678 4.386 -4.621 1.00 0.00 C ATOM 66 O CYS A 4 -9.098 3.342 -4.118 1.00 0.00 O ATOM 67 CB CYS A 4 -6.905 4.811 -2.850 1.00 0.00 C ATOM 68 SG CYS A 4 -6.063 5.962 -1.723 1.00 0.00 S ATOM 0 HA CYS A 4 -7.495 6.151 -4.437 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.375 4.025 -2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.157 4.331 -3.480 1.00 0.00 H new ATOM 73 N ALA A 5 -8.829 4.650 -5.922 1.00 0.00 N ATOM 74 CA ALA A 5 -9.498 3.789 -6.909 1.00 0.00 C ATOM 75 C ALA A 5 -8.661 2.548 -7.321 1.00 0.00 C ATOM 76 O ALA A 5 -8.400 2.305 -8.503 1.00 0.00 O ATOM 77 CB ALA A 5 -9.891 4.672 -8.105 1.00 0.00 C ATOM 0 H ALA A 5 -8.472 5.510 -6.338 1.00 0.00 H new ATOM 0 HA ALA A 5 -10.390 3.354 -6.459 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.391 4.063 -8.858 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.565 5.460 -7.769 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.996 5.120 -8.536 1.00 0.00 H new ATOM 83 N CYS A 6 -8.212 1.762 -6.338 1.00 0.00 N ATOM 84 CA CYS A 6 -7.376 0.573 -6.518 1.00 0.00 C ATOM 85 C CYS A 6 -8.107 -0.587 -7.242 1.00 0.00 C ATOM 86 O CYS A 6 -9.337 -0.693 -7.151 1.00 0.00 O ATOM 87 CB CYS A 6 -6.878 0.132 -5.133 1.00 0.00 C ATOM 88 SG CYS A 6 -5.876 1.363 -4.247 1.00 0.00 S ATOM 0 H CYS A 6 -8.430 1.944 -5.358 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.540 0.833 -7.167 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.741 -0.122 -4.518 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.289 -0.778 -5.248 1.00 0.00 H new ATOM 93 N PRO A 7 -7.374 -1.488 -7.932 1.00 0.00 N ATOM 94 CA PRO A 7 -7.967 -2.627 -8.641 1.00 0.00 C ATOM 95 C PRO A 7 -8.473 -3.721 -7.681 1.00 0.00 C ATOM 96 O PRO A 7 -7.996 -3.854 -6.550 1.00 0.00 O ATOM 97 CB PRO A 7 -6.851 -3.152 -9.555 1.00 0.00 C ATOM 98 CG PRO A 7 -5.574 -2.798 -8.795 1.00 0.00 C ATOM 99 CD PRO A 7 -5.929 -1.464 -8.138 1.00 0.00 C ATOM 0 HA PRO A 7 -8.850 -2.324 -9.203 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.937 -4.226 -9.717 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.879 -2.678 -10.536 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.320 -3.558 -8.056 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.718 -2.704 -9.464 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.402 -1.343 -7.192 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.639 -0.627 -8.773 1.00 0.00 H new ATOM 107 N LYS A 8 -9.417 -4.543 -8.163 1.00 0.00 N ATOM 108 CA LYS A 8 -9.986 -5.699 -7.435 1.00 0.00 C ATOM 109 C LYS A 8 -9.205 -7.007 -7.646 1.00 0.00 C ATOM 110 O LYS A 8 -9.455 -7.989 -6.945 1.00 0.00 O ATOM 111 CB LYS A 8 -11.475 -5.881 -7.804 1.00 0.00 C ATOM 112 CG LYS A 8 -12.412 -4.855 -7.139 1.00 0.00 C ATOM 113 CD LYS A 8 -12.571 -3.535 -7.916 1.00 0.00 C ATOM 114 CE LYS A 8 -13.364 -2.481 -7.128 1.00 0.00 C ATOM 115 NZ LYS A 8 -14.764 -2.900 -6.847 1.00 0.00 N ATOM 0 H LYS A 8 -9.819 -4.424 -9.093 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.898 -5.470 -6.373 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.583 -5.809 -8.886 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.790 -6.885 -7.519 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.395 -5.308 -7.014 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.035 -4.631 -6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.585 -3.138 -8.157 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.075 -3.732 -8.862 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.854 -2.280 -6.186 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.375 -1.547 -7.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.250 -2.151 -6.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.263 -3.066 -7.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.758 -3.776 -6.286 1.00 0.00 H new ATOM 129 N ILE A 9 -8.250 -7.028 -8.581 1.00 0.00 N ATOM 130 CA ILE A 9 -7.330 -8.153 -8.828 1.00 0.00 C ATOM 131 C ILE A 9 -6.470 -8.405 -7.575 1.00 0.00 C ATOM 132 O ILE A 9 -6.010 -7.463 -6.925 1.00 0.00 O ATOM 133 CB ILE A 9 -6.450 -7.877 -10.076 1.00 0.00 C ATOM 134 CG1 ILE A 9 -7.328 -7.640 -11.331 1.00 0.00 C ATOM 135 CG2 ILE A 9 -5.471 -9.042 -10.335 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.555 -7.170 -12.572 1.00 0.00 C ATOM 0 H ILE A 9 -8.087 -6.240 -9.208 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.910 -9.053 -9.033 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.872 -6.975 -9.875 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.850 -8.566 -11.573 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.090 -6.898 -11.091 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.867 -8.821 -11.215 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.819 -9.169 -9.471 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.034 -9.960 -10.502 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.249 -7.030 -13.401 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.055 -6.226 -12.353 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.812 -7.920 -12.843 1.00 0.00 H new ATOM 148 N LEU A 10 -6.241 -9.678 -7.247 1.00 0.00 N ATOM 149 CA LEU A 10 -5.330 -10.116 -6.187 1.00 0.00 C ATOM 150 C LEU A 10 -3.882 -10.147 -6.705 1.00 0.00 C ATOM 151 O LEU A 10 -3.455 -11.125 -7.325 1.00 0.00 O ATOM 152 CB LEU A 10 -5.757 -11.499 -5.645 1.00 0.00 C ATOM 153 CG LEU A 10 -6.808 -11.437 -4.523 1.00 0.00 C ATOM 154 CD1 LEU A 10 -8.177 -10.944 -4.995 1.00 0.00 C ATOM 155 CD2 LEU A 10 -6.997 -12.832 -3.922 1.00 0.00 C ATOM 0 H LEU A 10 -6.697 -10.455 -7.725 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.380 -9.402 -5.365 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.154 -12.093 -6.468 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.875 -12.020 -5.273 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.428 -10.724 -3.792 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.868 -10.926 -4.152 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.080 -9.939 -5.406 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.560 -11.615 -5.764 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.742 -12.788 -3.127 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.334 -13.520 -4.698 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.050 -13.183 -3.513 1.00 0.00 H new ATOM 167 N LYS A 11 -3.121 -9.085 -6.422 1.00 0.00 N ATOM 168 CA LYS A 11 -1.666 -8.997 -6.639 1.00 0.00 C ATOM 169 C LYS A 11 -0.945 -8.581 -5.336 1.00 0.00 C ATOM 170 O LYS A 11 -0.350 -7.499 -5.276 1.00 0.00 O ATOM 171 CB LYS A 11 -1.392 -8.086 -7.866 1.00 0.00 C ATOM 172 CG LYS A 11 -1.217 -8.862 -9.179 1.00 0.00 C ATOM 173 CD LYS A 11 0.136 -9.582 -9.335 1.00 0.00 C ATOM 174 CE LYS A 11 1.307 -8.658 -9.717 1.00 0.00 C ATOM 175 NZ LYS A 11 1.924 -7.968 -8.551 1.00 0.00 N ATOM 0 H LYS A 11 -3.511 -8.232 -6.022 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.244 -9.972 -6.884 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.217 -7.382 -7.977 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.494 -7.498 -7.678 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.015 -9.600 -9.256 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.341 -8.170 -10.012 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.376 -10.085 -8.398 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.036 -10.356 -10.096 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.071 -9.245 -10.228 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.953 -7.910 -10.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.945 -7.857 -8.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.488 -7.031 -8.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.770 -8.533 -7.692 1.00 0.00 H new ATOM 189 N PRO A 12 -0.965 -9.434 -4.287 1.00 0.00 N ATOM 190 CA PRO A 12 -0.328 -9.130 -3.006 1.00 0.00 C ATOM 191 C PRO A 12 1.199 -9.048 -3.124 1.00 0.00 C ATOM 192 O PRO A 12 1.809 -9.668 -4.000 1.00 0.00 O ATOM 193 CB PRO A 12 -0.770 -10.246 -2.050 1.00 0.00 C ATOM 194 CG PRO A 12 -1.018 -11.430 -2.983 1.00 0.00 C ATOM 195 CD PRO A 12 -1.576 -10.758 -4.237 1.00 0.00 C ATOM 0 HA PRO A 12 -0.631 -8.149 -2.639 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.001 -10.470 -1.311 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.670 -9.972 -1.500 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.100 -11.980 -3.192 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.725 -12.141 -2.556 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.333 -11.334 -5.130 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.663 -10.685 -4.190 1.00 0.00 H new ATOM 203 N VAL A 13 1.821 -8.289 -2.217 1.00 0.00 N ATOM 204 CA VAL A 13 3.275 -8.052 -2.164 1.00 0.00 C ATOM 205 C VAL A 13 3.759 -8.009 -0.709 1.00 0.00 C ATOM 206 O VAL A 13 2.979 -7.762 0.214 1.00 0.00 O ATOM 207 CB VAL A 13 3.691 -6.744 -2.890 1.00 0.00 C ATOM 208 CG1 VAL A 13 5.106 -6.858 -3.480 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.774 -6.328 -4.051 1.00 0.00 C ATOM 0 H VAL A 13 1.315 -7.806 -1.475 1.00 0.00 H new ATOM 0 HA VAL A 13 3.747 -8.884 -2.686 1.00 0.00 H new ATOM 0 HB VAL A 13 3.626 -5.990 -2.106 1.00 0.00 H new ATOM 0 HG11 VAL A 13 5.367 -5.926 -3.981 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.820 -7.052 -2.679 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.136 -7.677 -4.198 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.145 -5.404 -4.495 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.763 -7.114 -4.806 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.762 -6.170 -3.677 1.00 0.00 H new ATOM 219 N CYS A 14 5.061 -8.210 -0.510 1.00 0.00 N ATOM 220 CA CYS A 14 5.751 -8.004 0.763 1.00 0.00 C ATOM 221 C CYS A 14 5.904 -6.498 1.050 1.00 0.00 C ATOM 222 O CYS A 14 6.720 -5.817 0.422 1.00 0.00 O ATOM 223 CB CYS A 14 7.109 -8.718 0.723 1.00 0.00 C ATOM 224 SG CYS A 14 8.013 -8.675 2.295 1.00 0.00 S ATOM 0 H CYS A 14 5.683 -8.530 -1.252 1.00 0.00 H new ATOM 0 HA CYS A 14 5.164 -8.430 1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.953 -9.757 0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.725 -8.261 -0.051 1.00 0.00 H new ATOM 0 HG CYS A 14 9.143 -9.304 2.163 1.00 0.00 H new ATOM 229 N GLY A 15 5.102 -5.966 1.974 1.00 0.00 N ATOM 230 CA GLY A 15 5.202 -4.586 2.451 1.00 0.00 C ATOM 231 C GLY A 15 6.503 -4.325 3.214 1.00 0.00 C ATOM 232 O GLY A 15 7.003 -5.205 3.915 1.00 0.00 O ATOM 0 H GLY A 15 4.351 -6.492 2.420 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.139 -3.906 1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.354 -4.366 3.099 1.00 0.00 H new ATOM 236 N SER A 16 7.027 -3.101 3.131 1.00 0.00 N ATOM 237 CA SER A 16 8.326 -2.707 3.709 1.00 0.00 C ATOM 238 C SER A 16 8.392 -2.749 5.248 1.00 0.00 C ATOM 239 O SER A 16 9.485 -2.818 5.812 1.00 0.00 O ATOM 240 CB SER A 16 8.712 -1.317 3.188 1.00 0.00 C ATOM 241 OG SER A 16 8.872 -1.391 1.779 1.00 0.00 O ATOM 0 H SER A 16 6.555 -2.335 2.651 1.00 0.00 H new ATOM 0 HA SER A 16 9.045 -3.458 3.381 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.942 -0.590 3.444 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.637 -0.980 3.657 1.00 0.00 H new ATOM 0 HG SER A 16 8.318 -0.706 1.350 1.00 0.00 H new ATOM 247 N ASP A 17 7.246 -2.773 5.941 1.00 0.00 N ATOM 248 CA ASP A 17 7.145 -3.042 7.390 1.00 0.00 C ATOM 249 C ASP A 17 7.222 -4.550 7.748 1.00 0.00 C ATOM 250 O ASP A 17 7.312 -4.913 8.923 1.00 0.00 O ATOM 251 CB ASP A 17 5.842 -2.415 7.915 1.00 0.00 C ATOM 252 CG ASP A 17 5.776 -2.366 9.455 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.663 -1.735 10.078 1.00 0.00 O ATOM 254 OD2 ASP A 17 4.814 -2.914 10.047 1.00 0.00 O ATOM 0 H ASP A 17 6.340 -2.603 5.504 1.00 0.00 H new ATOM 0 HA ASP A 17 8.010 -2.589 7.875 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.747 -1.403 7.520 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.993 -2.985 7.538 1.00 0.00 H new ATOM 259 N GLY A 18 7.200 -5.438 6.746 1.00 0.00 N ATOM 260 CA GLY A 18 7.254 -6.901 6.872 1.00 0.00 C ATOM 261 C GLY A 18 5.880 -7.586 6.818 1.00 0.00 C ATOM 262 O GLY A 18 5.703 -8.641 7.434 1.00 0.00 O ATOM 0 H GLY A 18 7.141 -5.139 5.772 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.879 -7.301 6.074 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.739 -7.156 7.814 1.00 0.00 H new ATOM 266 N ARG A 19 4.892 -6.977 6.139 1.00 0.00 N ATOM 267 CA ARG A 19 3.457 -7.333 6.216 1.00 0.00 C ATOM 268 C ARG A 19 2.807 -7.587 4.849 1.00 0.00 C ATOM 269 O ARG A 19 3.399 -7.313 3.806 1.00 0.00 O ATOM 270 CB ARG A 19 2.694 -6.249 7.006 1.00 0.00 C ATOM 271 CG ARG A 19 3.358 -5.946 8.356 1.00 0.00 C ATOM 272 CD ARG A 19 2.391 -5.274 9.333 1.00 0.00 C ATOM 273 NE ARG A 19 3.051 -5.044 10.628 1.00 0.00 N ATOM 274 CZ ARG A 19 3.144 -5.869 11.654 1.00 0.00 C ATOM 275 NH1 ARG A 19 2.621 -7.065 11.638 1.00 0.00 N ATOM 276 NH2 ARG A 19 3.781 -5.508 12.730 1.00 0.00 N ATOM 0 H ARG A 19 5.071 -6.201 5.502 1.00 0.00 H new ATOM 0 HA ARG A 19 3.394 -8.285 6.743 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.645 -5.336 6.413 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.668 -6.577 7.172 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.729 -6.873 8.793 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.221 -5.300 8.198 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.046 -4.326 8.920 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.510 -5.901 9.472 1.00 0.00 H new ATOM 0 HE ARG A 19 3.492 -4.132 10.748 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.119 -7.391 10.812 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.714 -7.673 12.451 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.211 -4.584 12.783 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.850 -6.149 13.521 1.00 0.00 H new ATOM 290 N THR A 20 1.578 -8.097 4.867 1.00 0.00 N ATOM 291 CA THR A 20 0.784 -8.474 3.683 1.00 0.00 C ATOM 292 C THR A 20 -0.292 -7.422 3.396 1.00 0.00 C ATOM 293 O THR A 20 -1.112 -7.121 4.267 1.00 0.00 O ATOM 294 CB THR A 20 0.124 -9.848 3.896 1.00 0.00 C ATOM 295 OG1 THR A 20 1.104 -10.803 4.260 1.00 0.00 O ATOM 296 CG2 THR A 20 -0.565 -10.376 2.635 1.00 0.00 C ATOM 0 H THR A 20 1.080 -8.269 5.740 1.00 0.00 H new ATOM 0 HA THR A 20 1.457 -8.530 2.827 1.00 0.00 H new ATOM 0 HB THR A 20 -0.621 -9.707 4.679 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.677 -11.675 4.396 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.013 -11.348 2.845 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.342 -9.677 2.326 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.169 -10.479 1.836 1.00 0.00 H new ATOM 304 N TYR A 21 -0.315 -6.888 2.171 1.00 0.00 N ATOM 305 CA TYR A 21 -1.335 -5.949 1.676 1.00 0.00 C ATOM 306 C TYR A 21 -1.872 -6.370 0.306 1.00 0.00 C ATOM 307 O TYR A 21 -1.216 -7.117 -0.424 1.00 0.00 O ATOM 308 CB TYR A 21 -0.759 -4.524 1.630 1.00 0.00 C ATOM 309 CG TYR A 21 -0.211 -4.003 2.948 1.00 0.00 C ATOM 310 CD1 TYR A 21 -1.094 -3.576 3.960 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.182 -3.940 3.160 1.00 0.00 C ATOM 312 CE1 TYR A 21 -0.589 -3.092 5.182 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.691 -3.450 4.380 1.00 0.00 C ATOM 314 CZ TYR A 21 0.805 -3.027 5.395 1.00 0.00 C ATOM 315 OH TYR A 21 1.286 -2.559 6.581 1.00 0.00 O ATOM 0 H TYR A 21 0.397 -7.102 1.472 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.177 -5.965 2.368 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.038 -4.496 0.887 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.539 -3.845 1.286 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.161 -3.620 3.798 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.860 -4.268 2.386 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.269 -2.770 5.957 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.758 -3.398 4.538 1.00 0.00 H new ATOM 0 HH TYR A 21 2.266 -2.580 6.568 1.00 0.00 H new ATOM 325 N ALA A 22 -3.080 -5.904 -0.033 1.00 0.00 N ATOM 326 CA ALA A 22 -3.848 -6.422 -1.164 1.00 0.00 C ATOM 327 C ALA A 22 -3.167 -6.175 -2.525 1.00 0.00 C ATOM 328 O ALA A 22 -3.042 -7.098 -3.330 1.00 0.00 O ATOM 329 CB ALA A 22 -5.267 -5.835 -1.134 1.00 0.00 C ATOM 0 H ALA A 22 -3.551 -5.154 0.473 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.900 -7.505 -1.056 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.839 -6.222 -1.978 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.758 -6.118 -0.203 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.213 -4.748 -1.200 1.00 0.00 H new ATOM 335 N ASN A 23 -2.728 -4.932 -2.766 1.00 0.00 N ATOM 336 CA ASN A 23 -1.961 -4.482 -3.935 1.00 0.00 C ATOM 337 C ASN A 23 -0.929 -3.396 -3.540 1.00 0.00 C ATOM 338 O ASN A 23 -0.943 -2.893 -2.415 1.00 0.00 O ATOM 339 CB ASN A 23 -2.959 -3.968 -4.998 1.00 0.00 C ATOM 340 CG ASN A 23 -3.785 -5.085 -5.617 1.00 0.00 C ATOM 341 OD1 ASN A 23 -3.258 -5.990 -6.238 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.092 -5.067 -5.509 1.00 0.00 N ATOM 0 H ASN A 23 -2.909 -4.170 -2.112 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.389 -5.312 -4.350 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.627 -3.239 -4.540 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -2.411 -3.449 -5.784 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.650 -5.803 -5.942 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.551 -4.317 -4.992 1.00 0.00 H new ATOM 349 N SER A 24 -0.067 -2.962 -4.467 1.00 0.00 N ATOM 350 CA SER A 24 0.830 -1.804 -4.236 1.00 0.00 C ATOM 351 C SER A 24 0.069 -0.478 -4.073 1.00 0.00 C ATOM 352 O SER A 24 0.519 0.422 -3.362 1.00 0.00 O ATOM 353 CB SER A 24 1.846 -1.654 -5.373 1.00 0.00 C ATOM 354 OG SER A 24 2.683 -2.796 -5.448 1.00 0.00 O ATOM 0 H SER A 24 0.035 -3.390 -5.387 1.00 0.00 H new ATOM 0 HA SER A 24 1.346 -2.016 -3.300 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.323 -1.517 -6.320 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.452 -0.762 -5.211 1.00 0.00 H new ATOM 0 HG SER A 24 3.324 -2.684 -6.180 1.00 0.00 H new ATOM 360 N CYS A 25 -1.115 -0.370 -4.688 1.00 0.00 N ATOM 361 CA CYS A 25 -2.027 0.772 -4.580 1.00 0.00 C ATOM 362 C CYS A 25 -2.453 1.039 -3.131 1.00 0.00 C ATOM 363 O CYS A 25 -2.218 2.122 -2.596 1.00 0.00 O ATOM 364 CB CYS A 25 -3.241 0.497 -5.473 1.00 0.00 C ATOM 365 SG CYS A 25 -4.427 1.862 -5.591 1.00 0.00 S ATOM 0 H CYS A 25 -1.476 -1.104 -5.297 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.512 1.674 -4.911 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.889 0.254 -6.475 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.760 -0.384 -5.095 1.00 0.00 H new ATOM 370 N ILE A 26 -3.066 0.038 -2.485 1.00 0.00 N ATOM 371 CA ILE A 26 -3.535 0.161 -1.093 1.00 0.00 C ATOM 372 C ILE A 26 -2.384 0.454 -0.115 1.00 0.00 C ATOM 373 O ILE A 26 -2.566 1.230 0.819 1.00 0.00 O ATOM 374 CB ILE A 26 -4.398 -1.049 -0.654 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.205 -0.787 0.638 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.573 -2.318 -0.429 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.214 0.364 0.544 1.00 0.00 C ATOM 0 H ILE A 26 -3.251 -0.873 -2.905 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.192 1.030 -1.060 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.083 -1.193 -1.489 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.739 -1.698 0.907 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.508 -0.575 1.448 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.232 -3.131 -0.123 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.065 -2.591 -1.354 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.833 -2.138 0.351 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.732 0.473 1.497 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.689 1.290 0.309 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.939 0.149 -0.241 1.00 0.00 H new ATOM 389 N ALA A 27 -1.182 -0.079 -0.360 1.00 0.00 N ATOM 390 CA ALA A 27 0.017 0.246 0.416 1.00 0.00 C ATOM 391 C ALA A 27 0.345 1.752 0.362 1.00 0.00 C ATOM 392 O ALA A 27 0.429 2.398 1.410 1.00 0.00 O ATOM 393 CB ALA A 27 1.179 -0.627 -0.066 1.00 0.00 C ATOM 0 H ALA A 27 -1.014 -0.752 -1.108 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.166 0.025 1.468 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.075 -0.390 0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.927 -1.678 0.073 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.364 -0.435 -1.123 1.00 0.00 H new ATOM 399 N ARG A 28 0.466 2.336 -0.842 1.00 0.00 N ATOM 400 CA ARG A 28 0.695 3.785 -1.035 1.00 0.00 C ATOM 401 C ARG A 28 -0.454 4.654 -0.509 1.00 0.00 C ATOM 402 O ARG A 28 -0.203 5.740 0.010 1.00 0.00 O ATOM 403 CB ARG A 28 0.973 4.084 -2.520 1.00 0.00 C ATOM 404 CG ARG A 28 2.391 3.684 -2.972 1.00 0.00 C ATOM 405 CD ARG A 28 3.517 4.560 -2.390 1.00 0.00 C ATOM 406 NE ARG A 28 3.405 5.971 -2.814 1.00 0.00 N ATOM 407 CZ ARG A 28 4.271 6.947 -2.601 1.00 0.00 C ATOM 408 NH1 ARG A 28 5.361 6.787 -1.910 1.00 0.00 N ATOM 409 NH2 ARG A 28 4.055 8.132 -3.095 1.00 0.00 N ATOM 0 H ARG A 28 0.408 1.815 -1.717 1.00 0.00 H new ATOM 0 HA ARG A 28 1.570 4.049 -0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.242 3.555 -3.132 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.829 5.149 -2.701 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.571 2.647 -2.688 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.438 3.729 -4.060 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.490 4.507 -1.302 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.482 4.164 -2.705 1.00 0.00 H new ATOM 0 HE ARG A 28 2.562 6.221 -3.331 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.579 5.877 -1.504 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.998 7.572 -1.774 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.216 8.309 -3.648 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.725 8.883 -2.929 1.00 0.00 H new ATOM 423 N CYS A 29 -1.693 4.169 -0.593 1.00 0.00 N ATOM 424 CA CYS A 29 -2.874 4.801 0.001 1.00 0.00 C ATOM 425 C CYS A 29 -2.773 4.869 1.541 1.00 0.00 C ATOM 426 O CYS A 29 -3.025 5.915 2.144 1.00 0.00 O ATOM 427 CB CYS A 29 -4.118 4.013 -0.428 1.00 0.00 C ATOM 428 SG CYS A 29 -5.698 4.823 -0.075 1.00 0.00 S ATOM 0 H CYS A 29 -1.910 3.304 -1.088 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.943 5.829 -0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.057 3.822 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.105 3.044 0.070 1.00 0.00 H new ATOM 433 N ASN A 30 -2.387 3.755 2.177 1.00 0.00 N ATOM 434 CA ASN A 30 -2.236 3.611 3.626 1.00 0.00 C ATOM 435 C ASN A 30 -1.047 4.414 4.191 1.00 0.00 C ATOM 436 O ASN A 30 -1.211 5.135 5.179 1.00 0.00 O ATOM 437 CB ASN A 30 -2.091 2.114 3.971 1.00 0.00 C ATOM 438 CG ASN A 30 -3.379 1.311 3.859 1.00 0.00 C ATOM 439 OD1 ASN A 30 -4.479 1.825 3.698 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.290 0.006 3.992 1.00 0.00 N ATOM 0 H ASN A 30 -2.163 2.897 1.673 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.130 4.023 4.095 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.345 1.673 3.310 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.709 2.024 4.988 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.132 -0.568 3.961 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.379 -0.432 4.127 1.00 0.00 H new ATOM 447 N GLY A 31 0.144 4.283 3.591 1.00 0.00 N ATOM 448 CA GLY A 31 1.379 4.947 4.040 1.00 0.00 C ATOM 449 C GLY A 31 2.679 4.134 3.916 1.00 0.00 C ATOM 450 O GLY A 31 3.624 4.399 4.663 1.00 0.00 O ATOM 0 H GLY A 31 0.280 3.702 2.764 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.497 5.869 3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.253 5.232 5.085 1.00 0.00 H new ATOM 454 N VAL A 32 2.754 3.148 3.013 1.00 0.00 N ATOM 455 CA VAL A 32 3.918 2.279 2.768 1.00 0.00 C ATOM 456 C VAL A 32 4.239 2.291 1.270 1.00 0.00 C ATOM 457 O VAL A 32 3.352 2.390 0.425 1.00 0.00 O ATOM 458 CB VAL A 32 3.664 0.834 3.258 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.960 0.011 3.320 1.00 0.00 C ATOM 460 CG2 VAL A 32 3.028 0.771 4.656 1.00 0.00 C ATOM 0 H VAL A 32 1.969 2.922 2.403 1.00 0.00 H new ATOM 0 HA VAL A 32 4.768 2.663 3.332 1.00 0.00 H new ATOM 0 HB VAL A 32 2.974 0.419 2.523 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.735 -0.997 3.669 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.406 -0.040 2.327 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.660 0.485 4.008 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.876 -0.270 4.940 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.688 1.252 5.378 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.068 1.287 4.643 1.00 0.00 H new ATOM 470 N SER A 33 5.519 2.176 0.937 1.00 0.00 N ATOM 471 CA SER A 33 6.054 2.261 -0.433 1.00 0.00 C ATOM 472 C SER A 33 6.721 0.957 -0.876 1.00 0.00 C ATOM 473 O SER A 33 7.509 0.370 -0.134 1.00 0.00 O ATOM 474 CB SER A 33 7.032 3.432 -0.561 1.00 0.00 C ATOM 475 OG SER A 33 6.349 4.649 -0.301 1.00 0.00 O ATOM 0 H SER A 33 6.247 2.015 1.633 1.00 0.00 H new ATOM 0 HA SER A 33 5.206 2.434 -1.096 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.857 3.309 0.140 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.464 3.451 -1.562 1.00 0.00 H new ATOM 0 HG SER A 33 6.978 5.397 -0.365 1.00 0.00 H new ATOM 481 N ILE A 34 6.390 0.510 -2.094 1.00 0.00 N ATOM 482 CA ILE A 34 6.668 -0.837 -2.640 1.00 0.00 C ATOM 483 C ILE A 34 7.514 -0.763 -3.939 1.00 0.00 C ATOM 484 O ILE A 34 7.698 -1.763 -4.631 1.00 0.00 O ATOM 485 CB ILE A 34 5.325 -1.613 -2.833 1.00 0.00 C ATOM 486 CG1 ILE A 34 4.297 -1.440 -1.683 1.00 0.00 C ATOM 487 CG2 ILE A 34 5.524 -3.129 -3.052 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.732 -2.003 -0.324 1.00 0.00 C ATOM 0 H ILE A 34 5.897 1.102 -2.763 1.00 0.00 H new ATOM 0 HA ILE A 34 7.274 -1.394 -1.926 1.00 0.00 H new ATOM 0 HB ILE A 34 4.920 -1.148 -3.732 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.083 -0.378 -1.566 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.365 -1.922 -1.976 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.554 -3.609 -3.179 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.129 -3.291 -3.944 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.030 -3.558 -2.187 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.945 -1.831 0.410 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.916 -3.074 -0.416 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.645 -1.505 0.001 1.00 0.00 H new