USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 251 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 3 LYS NZ :NH3+ -168:sc= -0.0288 (180deg=-0.203) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 171:sc=-0.00409 (180deg=-0.0999) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= -0.0322 (180deg=-0.224) USER MOD Single : A 20 TYR OH : rot 180:sc=-0.000965 USER MOD Single : A 22 LYS NZ :NH3+ 172:sc=-0.00454 (180deg=-0.0705) USER MOD Single : A 27 TYR OH : rot 180:sc=-0.00863 USER MOD Single : A 29 LYS NZ :NH3+ 172:sc= -0.0113 (180deg=-0.146) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N PRO A 2 11.321 -3.656 1.918 1.00 0.00 N ATOM 22 CA PRO A 2 10.130 -2.939 2.370 1.00 0.00 C ATOM 23 C PRO A 2 8.873 -3.784 2.231 1.00 0.00 C ATOM 24 O PRO A 2 8.752 -4.593 1.310 1.00 0.00 O ATOM 25 CB PRO A 2 10.047 -1.711 1.459 1.00 0.00 C ATOM 26 CG PRO A 2 11.349 -1.623 0.743 1.00 0.00 C ATOM 27 CD PRO A 2 11.978 -2.990 0.781 1.00 0.00 C ATOM 0 HA PRO A 2 10.200 -2.680 3.426 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.222 -1.808 0.753 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.864 -0.808 2.042 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.199 -1.298 -0.287 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.999 -0.888 1.218 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.810 -3.532 -0.150 1.00 0.00 H new ATOM 0 HD3 PRO A 2 13.057 -2.929 0.924 1.00 0.00 H new ATOM 35 N LYS A 3 7.943 -3.597 3.146 1.00 0.00 N ATOM 36 CA LYS A 3 6.712 -4.369 3.144 1.00 0.00 C ATOM 37 C LYS A 3 5.621 -3.619 2.401 1.00 0.00 C ATOM 38 O LYS A 3 5.259 -2.503 2.773 1.00 0.00 O ATOM 39 CB LYS A 3 6.263 -4.662 4.577 1.00 0.00 C ATOM 40 CG LYS A 3 7.291 -5.423 5.398 1.00 0.00 C ATOM 41 CD LYS A 3 7.599 -6.781 4.787 1.00 0.00 C ATOM 42 CE LYS A 3 8.629 -7.535 5.608 1.00 0.00 C ATOM 43 NZ LYS A 3 9.941 -6.833 5.638 1.00 0.00 N ATOM 0 H LYS A 3 8.015 -2.917 3.902 1.00 0.00 H new ATOM 0 HA LYS A 3 6.899 -5.315 2.635 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.037 -3.720 5.077 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.337 -5.237 4.548 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.208 -4.838 5.467 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.920 -5.556 6.414 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.683 -7.368 4.721 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.968 -6.649 3.770 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.261 -7.659 6.626 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.762 -8.534 5.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.666 -7.468 6.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.209 -6.556 4.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.867 -5.983 6.233 1.00 0.00 H new ATOM 57 N LYS A 4 5.104 -4.225 1.345 1.00 0.00 N ATOM 58 CA LYS A 4 4.037 -3.611 0.577 1.00 0.00 C ATOM 59 C LYS A 4 2.703 -3.887 1.252 1.00 0.00 C ATOM 60 O LYS A 4 2.405 -5.035 1.582 1.00 0.00 O ATOM 61 CB LYS A 4 4.011 -4.147 -0.862 1.00 0.00 C ATOM 62 CG LYS A 4 2.893 -3.553 -1.709 1.00 0.00 C ATOM 63 CD LYS A 4 2.835 -4.178 -3.091 1.00 0.00 C ATOM 64 CE LYS A 4 1.614 -3.692 -3.858 1.00 0.00 C ATOM 65 NZ LYS A 4 1.557 -4.249 -5.233 1.00 0.00 N ATOM 0 H LYS A 4 5.405 -5.137 1.002 1.00 0.00 H new ATOM 0 HA LYS A 4 4.216 -2.537 0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.969 -3.936 -1.338 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.900 -5.231 -0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.938 -3.700 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.042 -2.477 -1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.740 -3.929 -3.645 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.805 -5.264 -3.002 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.711 -3.973 -3.316 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.629 -2.603 -3.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.709 -3.891 -5.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.406 -3.960 -5.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.516 -5.287 -5.186 1.00 0.00 H new ATOM 79 N PRO A 5 1.891 -2.849 1.489 1.00 0.00 N ATOM 80 CA PRO A 5 0.565 -3.020 2.079 1.00 0.00 C ATOM 81 C PRO A 5 -0.310 -3.939 1.237 1.00 0.00 C ATOM 82 O PRO A 5 -0.207 -3.967 0.008 1.00 0.00 O ATOM 83 CB PRO A 5 -0.012 -1.602 2.108 1.00 0.00 C ATOM 84 CG PRO A 5 0.823 -0.814 1.160 1.00 0.00 C ATOM 85 CD PRO A 5 2.188 -1.434 1.207 1.00 0.00 C ATOM 0 HA PRO A 5 0.611 -3.482 3.065 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.059 -1.598 1.805 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.031 -1.181 3.113 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.411 -0.851 0.152 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.860 0.236 1.451 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.721 -1.312 0.264 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.809 -0.988 1.984 1.00 0.00 H new ATOM 93 N LYS A 6 -1.148 -4.709 1.905 1.00 0.00 N ATOM 94 CA LYS A 6 -2.038 -5.633 1.229 1.00 0.00 C ATOM 95 C LYS A 6 -3.234 -4.883 0.659 1.00 0.00 C ATOM 96 O LYS A 6 -4.049 -4.343 1.409 1.00 0.00 O ATOM 97 CB LYS A 6 -2.492 -6.716 2.207 1.00 0.00 C ATOM 98 CG LYS A 6 -1.346 -7.573 2.721 1.00 0.00 C ATOM 99 CD LYS A 6 -1.819 -8.582 3.753 1.00 0.00 C ATOM 100 CE LYS A 6 -0.691 -9.510 4.184 1.00 0.00 C ATOM 101 NZ LYS A 6 0.438 -8.772 4.812 1.00 0.00 N ATOM 0 H LYS A 6 -1.231 -4.712 2.922 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.509 -6.108 0.403 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.994 -6.246 3.053 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.225 -7.356 1.716 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.880 -8.097 1.886 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.582 -6.933 3.162 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.212 -8.057 4.623 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.638 -9.171 3.339 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.078 -10.246 4.889 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.325 -10.061 3.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.109 -9.451 5.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.923 -8.200 4.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.072 -8.149 5.560 1.00 0.00 H new ATOM 115 N LYS A 7 -3.320 -4.846 -0.665 1.00 0.00 N ATOM 116 CA LYS A 7 -4.343 -4.067 -1.355 1.00 0.00 C ATOM 117 C LYS A 7 -5.742 -4.608 -1.081 1.00 0.00 C ATOM 118 O LYS A 7 -6.053 -5.750 -1.427 1.00 0.00 O ATOM 119 CB LYS A 7 -4.092 -4.065 -2.869 1.00 0.00 C ATOM 120 CG LYS A 7 -5.115 -3.249 -3.647 1.00 0.00 C ATOM 121 CD LYS A 7 -4.929 -3.410 -5.148 1.00 0.00 C ATOM 122 CE LYS A 7 -5.998 -2.660 -5.933 1.00 0.00 C ATOM 123 NZ LYS A 7 -5.950 -2.982 -7.382 1.00 0.00 N ATOM 0 H LYS A 7 -2.689 -5.350 -1.287 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.282 -3.048 -0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.096 -3.668 -3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.103 -5.092 -3.234 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.121 -3.563 -3.368 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.023 -2.197 -3.378 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.943 -3.043 -5.434 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.963 -4.468 -5.407 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.982 -2.912 -5.538 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.864 -1.587 -5.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.693 -2.452 -7.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.020 -2.718 -7.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.103 -4.002 -7.516 1.00 0.00 H new ATOM 137 N PRO A 8 -6.602 -3.797 -0.451 1.00 0.00 N ATOM 138 CA PRO A 8 -8.006 -4.139 -0.261 1.00 0.00 C ATOM 139 C PRO A 8 -8.769 -4.088 -1.581 1.00 0.00 C ATOM 140 O PRO A 8 -8.977 -3.016 -2.145 1.00 0.00 O ATOM 141 CB PRO A 8 -8.528 -3.060 0.699 1.00 0.00 C ATOM 142 CG PRO A 8 -7.328 -2.325 1.186 1.00 0.00 C ATOM 143 CD PRO A 8 -6.277 -2.489 0.131 1.00 0.00 C ATOM 0 HA PRO A 8 -8.134 -5.150 0.125 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.218 -2.386 0.190 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.074 -3.508 1.529 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.556 -1.271 1.347 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.987 -2.727 2.140 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.322 -1.693 -0.612 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.273 -2.473 0.554 1.00 0.00 H new ATOM 184 N ALA A 12 -14.296 -3.792 -0.295 1.00 0.00 N ATOM 185 CA ALA A 12 -13.575 -2.599 0.122 1.00 0.00 C ATOM 186 C ALA A 12 -14.018 -1.392 -0.687 1.00 0.00 C ATOM 187 O ALA A 12 -14.149 -1.466 -1.913 1.00 0.00 O ATOM 188 CB ALA A 12 -12.076 -2.803 -0.016 1.00 0.00 C ATOM 0 HA ALA A 12 -13.805 -2.415 1.171 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.555 -1.899 0.301 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.764 -3.640 0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.832 -3.016 -1.057 1.00 0.00 H new ATOM 194 N THR A 13 -14.248 -0.290 0.004 1.00 0.00 N ATOM 195 CA THR A 13 -14.673 0.945 -0.629 1.00 0.00 C ATOM 196 C THR A 13 -13.472 1.708 -1.180 1.00 0.00 C ATOM 197 O THR A 13 -12.345 1.494 -0.730 1.00 0.00 O ATOM 198 CB THR A 13 -15.421 1.834 0.380 1.00 0.00 C ATOM 199 OG1 THR A 13 -14.608 2.046 1.544 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.739 1.201 0.786 1.00 0.00 C ATOM 0 H THR A 13 -14.146 -0.226 1.017 1.00 0.00 H new ATOM 0 HA THR A 13 -15.341 0.690 -1.451 1.00 0.00 H new ATOM 0 HB THR A 13 -15.629 2.791 -0.098 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.090 2.614 2.181 1.00 0.00 H new ATOM 0 HG21 THR A 13 -17.249 1.848 1.500 1.00 0.00 H new ATOM 0 HG22 THR A 13 -17.366 1.068 -0.096 1.00 0.00 H new ATOM 0 HG23 THR A 13 -16.550 0.231 1.246 1.00 0.00 H new ATOM 208 N PRO A 14 -13.682 2.598 -2.168 1.00 0.00 N ATOM 209 CA PRO A 14 -12.616 3.469 -2.684 1.00 0.00 C ATOM 210 C PRO A 14 -11.952 4.277 -1.572 1.00 0.00 C ATOM 211 O PRO A 14 -10.772 4.621 -1.655 1.00 0.00 O ATOM 212 CB PRO A 14 -13.352 4.390 -3.656 1.00 0.00 C ATOM 213 CG PRO A 14 -14.530 3.601 -4.096 1.00 0.00 C ATOM 214 CD PRO A 14 -14.955 2.805 -2.892 1.00 0.00 C ATOM 0 HA PRO A 14 -11.808 2.904 -3.148 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.655 5.318 -3.171 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.719 4.663 -4.500 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.333 4.253 -4.438 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.274 2.946 -4.929 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.681 3.346 -2.286 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.417 1.859 -3.175 1.00 0.00 H new ATOM 222 N GLU A 15 -12.724 4.567 -0.529 1.00 0.00 N ATOM 223 CA GLU A 15 -12.213 5.265 0.643 1.00 0.00 C ATOM 224 C GLU A 15 -11.164 4.415 1.357 1.00 0.00 C ATOM 225 O GLU A 15 -10.183 4.934 1.881 1.00 0.00 O ATOM 226 CB GLU A 15 -13.359 5.609 1.600 1.00 0.00 C ATOM 227 CG GLU A 15 -12.915 6.360 2.843 1.00 0.00 C ATOM 228 CD GLU A 15 -14.066 6.691 3.770 1.00 0.00 C ATOM 229 OE1 GLU A 15 -14.455 5.822 4.577 1.00 0.00 O ATOM 230 OE2 GLU A 15 -14.583 7.825 3.704 1.00 0.00 O ATOM 0 H GLU A 15 -13.714 4.326 -0.473 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.742 6.192 0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -14.096 6.210 1.068 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.857 4.688 1.902 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.181 5.760 3.382 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -12.416 7.283 2.546 1.00 0.00 H new ATOM 237 N LYS A 16 -11.364 3.103 1.355 1.00 0.00 N ATOM 238 CA LYS A 16 -10.436 2.189 2.002 1.00 0.00 C ATOM 239 C LYS A 16 -9.160 2.071 1.176 1.00 0.00 C ATOM 240 O LYS A 16 -8.069 1.865 1.709 1.00 0.00 O ATOM 241 CB LYS A 16 -11.089 0.816 2.186 1.00 0.00 C ATOM 242 CG LYS A 16 -10.221 -0.187 2.934 1.00 0.00 C ATOM 243 CD LYS A 16 -9.958 0.258 4.366 1.00 0.00 C ATOM 244 CE LYS A 16 -9.165 -0.785 5.137 1.00 0.00 C ATOM 245 NZ LYS A 16 -9.923 -2.054 5.300 1.00 0.00 N ATOM 0 H LYS A 16 -12.162 2.649 0.911 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.178 2.581 2.986 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -12.028 0.941 2.725 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.335 0.408 1.206 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.711 -1.161 2.939 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.273 -0.310 2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.412 1.201 4.360 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.906 0.442 4.871 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.229 -0.986 4.616 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.905 -0.390 6.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.460 -2.645 6.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.896 -1.841 5.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.944 -2.565 4.394 1.00 0.00 H new ATOM 259 N LEU A 17 -9.307 2.216 -0.134 1.00 0.00 N ATOM 260 CA LEU A 17 -8.167 2.195 -1.042 1.00 0.00 C ATOM 261 C LEU A 17 -7.260 3.395 -0.807 1.00 0.00 C ATOM 262 O LEU A 17 -6.066 3.343 -1.098 1.00 0.00 O ATOM 263 CB LEU A 17 -8.626 2.169 -2.505 1.00 0.00 C ATOM 264 CG LEU A 17 -8.874 0.780 -3.112 1.00 0.00 C ATOM 265 CD1 LEU A 17 -7.614 -0.069 -3.055 1.00 0.00 C ATOM 266 CD2 LEU A 17 -10.026 0.072 -2.416 1.00 0.00 C ATOM 0 H LEU A 17 -10.208 2.350 -0.593 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.604 1.284 -0.837 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.546 2.748 -2.586 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.875 2.678 -3.109 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.147 0.921 -4.158 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.815 -1.048 -3.491 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.819 0.422 -3.616 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.304 -0.190 -2.017 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.177 -0.908 -2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.793 -0.048 -1.358 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.935 0.664 -2.522 1.00 0.00 H new ATOM 278 N ALA A 18 -7.828 4.473 -0.277 1.00 0.00 N ATOM 279 CA ALA A 18 -7.058 5.668 0.031 1.00 0.00 C ATOM 280 C ALA A 18 -5.964 5.349 1.039 1.00 0.00 C ATOM 281 O ALA A 18 -4.829 5.810 0.907 1.00 0.00 O ATOM 282 CB ALA A 18 -7.967 6.759 0.560 1.00 0.00 C ATOM 0 H ALA A 18 -8.821 4.542 -0.052 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.588 6.025 -0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.376 7.647 0.786 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.717 7.004 -0.192 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.462 6.412 1.467 1.00 0.00 H new ATOM 288 N ALA A 19 -6.317 4.545 2.035 1.00 0.00 N ATOM 289 CA ALA A 19 -5.362 4.085 3.030 1.00 0.00 C ATOM 290 C ALA A 19 -4.249 3.283 2.371 1.00 0.00 C ATOM 291 O ALA A 19 -3.068 3.467 2.674 1.00 0.00 O ATOM 292 CB ALA A 19 -6.063 3.244 4.078 1.00 0.00 C ATOM 0 H ALA A 19 -7.266 4.197 2.173 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.920 4.956 3.515 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.338 2.905 4.818 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.831 3.841 4.570 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.526 2.380 3.601 1.00 0.00 H new ATOM 298 N TYR A 20 -4.635 2.408 1.451 1.00 0.00 N ATOM 299 CA TYR A 20 -3.675 1.600 0.719 1.00 0.00 C ATOM 300 C TYR A 20 -2.739 2.483 -0.084 1.00 0.00 C ATOM 301 O TYR A 20 -1.528 2.310 -0.036 1.00 0.00 O ATOM 302 CB TYR A 20 -4.385 0.620 -0.215 1.00 0.00 C ATOM 303 CG TYR A 20 -3.455 -0.054 -1.199 1.00 0.00 C ATOM 304 CD1 TYR A 20 -2.522 -0.988 -0.775 1.00 0.00 C ATOM 305 CD2 TYR A 20 -3.509 0.251 -2.554 1.00 0.00 C ATOM 306 CE1 TYR A 20 -1.669 -1.602 -1.672 1.00 0.00 C ATOM 307 CE2 TYR A 20 -2.661 -0.358 -3.458 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.742 -1.283 -3.011 1.00 0.00 C ATOM 309 OH TYR A 20 -0.898 -1.898 -3.907 1.00 0.00 O ATOM 0 H TYR A 20 -5.608 2.241 1.196 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.095 1.032 1.446 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.884 -0.143 0.383 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.161 1.152 -0.766 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.461 -1.240 0.273 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.227 0.977 -2.906 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.949 -2.328 -1.326 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.717 -0.111 -4.508 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.079 -1.563 -4.810 1.00 0.00 H new ATOM 319 N GLU A 21 -3.308 3.432 -0.816 1.00 0.00 N ATOM 320 CA GLU A 21 -2.519 4.338 -1.638 1.00 0.00 C ATOM 321 C GLU A 21 -1.580 5.180 -0.778 1.00 0.00 C ATOM 322 O GLU A 21 -0.477 5.521 -1.204 1.00 0.00 O ATOM 323 CB GLU A 21 -3.425 5.250 -2.470 1.00 0.00 C ATOM 324 CG GLU A 21 -4.203 4.527 -3.563 1.00 0.00 C ATOM 325 CD GLU A 21 -4.977 5.482 -4.444 1.00 0.00 C ATOM 326 OE1 GLU A 21 -4.348 6.366 -5.062 1.00 0.00 O ATOM 327 OE2 GLU A 21 -6.220 5.357 -4.522 1.00 0.00 O ATOM 0 H GLU A 21 -4.314 3.594 -0.857 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.919 3.730 -2.315 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.131 5.747 -1.805 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.816 6.029 -2.928 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.512 3.949 -4.177 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.893 3.817 -3.106 1.00 0.00 H new ATOM 334 N LYS A 22 -2.016 5.494 0.435 1.00 0.00 N ATOM 335 CA LYS A 22 -1.209 6.277 1.361 1.00 0.00 C ATOM 336 C LYS A 22 0.015 5.478 1.793 1.00 0.00 C ATOM 337 O LYS A 22 1.137 5.991 1.802 1.00 0.00 O ATOM 338 CB LYS A 22 -2.044 6.680 2.579 1.00 0.00 C ATOM 339 CG LYS A 22 -1.337 7.621 3.545 1.00 0.00 C ATOM 340 CD LYS A 22 -0.978 8.944 2.881 1.00 0.00 C ATOM 341 CE LYS A 22 -0.440 9.956 3.884 1.00 0.00 C ATOM 342 NZ LYS A 22 0.754 9.449 4.611 1.00 0.00 N ATOM 0 H LYS A 22 -2.927 5.217 0.801 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.872 7.183 0.858 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.961 7.156 2.233 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.336 5.779 3.118 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.979 7.808 4.406 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.431 7.144 3.920 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.232 8.770 2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.860 9.354 2.389 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.181 10.878 3.363 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.222 10.204 4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.165 10.216 5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.474 8.666 5.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.460 9.110 3.926 1.00 0.00 H new ATOM 356 N GLU A 23 -0.203 4.215 2.132 1.00 0.00 N ATOM 357 CA GLU A 23 0.886 3.332 2.519 1.00 0.00 C ATOM 358 C GLU A 23 1.706 2.933 1.297 1.00 0.00 C ATOM 359 O GLU A 23 2.911 2.707 1.391 1.00 0.00 O ATOM 360 CB GLU A 23 0.347 2.081 3.221 1.00 0.00 C ATOM 361 CG GLU A 23 -0.336 2.365 4.550 1.00 0.00 C ATOM 362 CD GLU A 23 -0.696 1.100 5.300 1.00 0.00 C ATOM 363 OE1 GLU A 23 0.130 0.634 6.114 1.00 0.00 O ATOM 364 OE2 GLU A 23 -1.806 0.570 5.094 1.00 0.00 O ATOM 0 H GLU A 23 -1.125 3.779 2.147 1.00 0.00 H new ATOM 0 HA GLU A 23 1.529 3.870 3.215 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.361 1.582 2.559 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.171 1.387 3.388 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.321 2.976 5.169 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.240 2.948 4.373 1.00 0.00 H new ATOM 371 N LEU A 24 1.039 2.855 0.155 1.00 0.00 N ATOM 372 CA LEU A 24 1.685 2.503 -1.103 1.00 0.00 C ATOM 373 C LEU A 24 2.700 3.564 -1.491 1.00 0.00 C ATOM 374 O LEU A 24 3.808 3.247 -1.914 1.00 0.00 O ATOM 375 CB LEU A 24 0.645 2.344 -2.214 1.00 0.00 C ATOM 376 CG LEU A 24 1.182 1.785 -3.532 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.736 0.382 -3.336 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.090 1.789 -4.589 1.00 0.00 C ATOM 0 H LEU A 24 0.038 3.033 0.073 1.00 0.00 H new ATOM 0 HA LEU A 24 2.202 1.553 -0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.149 1.688 -1.856 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.192 3.316 -2.408 1.00 0.00 H new ATOM 0 HG LEU A 24 1.996 2.425 -3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.113 0.004 -4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.548 0.410 -2.609 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.945 -0.274 -2.972 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.486 1.389 -5.522 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.743 1.172 -4.254 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.257 2.810 -4.750 1.00 0.00 H new ATOM 390 N ALA A 25 2.321 4.823 -1.325 1.00 0.00 N ATOM 391 CA ALA A 25 3.208 5.933 -1.623 1.00 0.00 C ATOM 392 C ALA A 25 4.460 5.859 -0.764 1.00 0.00 C ATOM 393 O ALA A 25 5.576 6.058 -1.249 1.00 0.00 O ATOM 394 CB ALA A 25 2.488 7.248 -1.393 1.00 0.00 C ATOM 0 H ALA A 25 1.400 5.100 -0.984 1.00 0.00 H new ATOM 0 HA ALA A 25 3.506 5.872 -2.670 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.161 8.075 -1.619 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.614 7.303 -2.042 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.171 7.312 -0.352 1.00 0.00 H new ATOM 400 N ALA A 26 4.262 5.550 0.511 1.00 0.00 N ATOM 401 CA ALA A 26 5.364 5.403 1.445 1.00 0.00 C ATOM 402 C ALA A 26 6.217 4.203 1.070 1.00 0.00 C ATOM 403 O ALA A 26 7.447 4.266 1.085 1.00 0.00 O ATOM 404 CB ALA A 26 4.835 5.261 2.862 1.00 0.00 C ATOM 0 H ALA A 26 3.341 5.396 0.921 1.00 0.00 H new ATOM 0 HA ALA A 26 5.987 6.296 1.396 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.671 5.151 3.553 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.260 6.148 3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.195 4.381 2.925 1.00 0.00 H new ATOM 410 N TYR A 27 5.551 3.116 0.707 1.00 0.00 N ATOM 411 CA TYR A 27 6.231 1.903 0.295 1.00 0.00 C ATOM 412 C TYR A 27 7.062 2.141 -0.957 1.00 0.00 C ATOM 413 O TYR A 27 8.219 1.737 -1.022 1.00 0.00 O ATOM 414 CB TYR A 27 5.228 0.778 0.045 1.00 0.00 C ATOM 415 CG TYR A 27 5.825 -0.380 -0.715 1.00 0.00 C ATOM 416 CD1 TYR A 27 6.660 -1.287 -0.088 1.00 0.00 C ATOM 417 CD2 TYR A 27 5.563 -0.547 -2.065 1.00 0.00 C ATOM 418 CE1 TYR A 27 7.222 -2.337 -0.787 1.00 0.00 C ATOM 419 CE2 TYR A 27 6.117 -1.594 -2.773 1.00 0.00 C ATOM 420 CZ TYR A 27 6.947 -2.486 -2.128 1.00 0.00 C ATOM 421 OH TYR A 27 7.501 -3.533 -2.824 1.00 0.00 O ATOM 0 H TYR A 27 4.533 3.053 0.691 1.00 0.00 H new ATOM 0 HA TYR A 27 6.898 1.608 1.105 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.845 0.420 1.001 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.378 1.172 -0.512 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.876 -1.172 0.964 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.915 0.153 -2.571 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.873 -3.037 -0.285 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.902 -1.714 -3.825 1.00 0.00 H new ATOM 0 HH TYR A 27 7.207 -3.497 -3.758 1.00 0.00 H new ATOM 431 N GLU A 28 6.468 2.793 -1.950 1.00 0.00 N ATOM 432 CA GLU A 28 7.162 3.063 -3.200 1.00 0.00 C ATOM 433 C GLU A 28 8.383 3.941 -2.958 1.00 0.00 C ATOM 434 O GLU A 28 9.380 3.843 -3.672 1.00 0.00 O ATOM 435 CB GLU A 28 6.231 3.723 -4.223 1.00 0.00 C ATOM 436 CG GLU A 28 5.130 2.804 -4.739 1.00 0.00 C ATOM 437 CD GLU A 28 4.357 3.419 -5.886 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.843 3.350 -7.034 1.00 0.00 O ATOM 439 OE2 GLU A 28 3.263 3.973 -5.651 1.00 0.00 O ATOM 0 H GLU A 28 5.511 3.143 -1.913 1.00 0.00 H new ATOM 0 HA GLU A 28 7.491 2.107 -3.608 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.774 4.602 -3.769 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.825 4.072 -5.068 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.570 1.861 -5.065 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.443 2.571 -3.925 1.00 0.00 H new ATOM 446 N LYS A 29 8.306 4.788 -1.940 1.00 0.00 N ATOM 447 CA LYS A 29 9.433 5.621 -1.555 1.00 0.00 C ATOM 448 C LYS A 29 10.571 4.746 -1.034 1.00 0.00 C ATOM 449 O LYS A 29 11.718 4.880 -1.459 1.00 0.00 O ATOM 450 CB LYS A 29 9.007 6.634 -0.490 1.00 0.00 C ATOM 451 CG LYS A 29 10.068 7.683 -0.179 1.00 0.00 C ATOM 452 CD LYS A 29 10.426 8.509 -1.409 1.00 0.00 C ATOM 453 CE LYS A 29 11.389 9.634 -1.066 1.00 0.00 C ATOM 454 NZ LYS A 29 12.641 9.134 -0.442 1.00 0.00 N ATOM 0 H LYS A 29 7.472 4.915 -1.366 1.00 0.00 H new ATOM 0 HA LYS A 29 9.783 6.169 -2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.099 7.137 -0.823 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.758 6.100 0.427 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.706 8.343 0.609 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.963 7.192 0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.874 7.863 -2.164 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.518 8.926 -1.845 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.634 10.189 -1.972 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.901 10.333 -0.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.320 9.917 -0.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.429 8.747 0.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.052 8.388 -1.038 1.00 0.00 H new ATOM 468 N GLU A 30 10.236 3.839 -0.122 1.00 0.00 N ATOM 469 CA GLU A 30 11.209 2.896 0.420 1.00 0.00 C ATOM 470 C GLU A 30 11.721 1.968 -0.680 1.00 0.00 C ATOM 471 O GLU A 30 12.892 1.588 -0.698 1.00 0.00 O ATOM 472 CB GLU A 30 10.586 2.073 1.554 1.00 0.00 C ATOM 473 CG GLU A 30 10.147 2.902 2.752 1.00 0.00 C ATOM 474 CD GLU A 30 9.368 2.092 3.769 1.00 0.00 C ATOM 475 OE1 GLU A 30 9.976 1.246 4.463 1.00 0.00 O ATOM 476 OE2 GLU A 30 8.143 2.296 3.888 1.00 0.00 O ATOM 0 H GLU A 30 9.295 3.737 0.258 1.00 0.00 H new ATOM 0 HA GLU A 30 12.049 3.463 0.821 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.724 1.531 1.165 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.308 1.327 1.886 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.026 3.333 3.232 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.532 3.734 2.408 1.00 0.00 H new ATOM 483 N LEU A 31 10.827 1.615 -1.598 1.00 0.00 N ATOM 484 CA LEU A 31 11.161 0.743 -2.720 1.00 0.00 C ATOM 485 C LEU A 31 12.175 1.412 -3.643 1.00 0.00 C ATOM 486 O LEU A 31 13.080 0.761 -4.163 1.00 0.00 O ATOM 487 CB LEU A 31 9.900 0.383 -3.516 1.00 0.00 C ATOM 488 CG LEU A 31 10.092 -0.691 -4.583 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.479 -2.011 -3.938 1.00 0.00 C ATOM 490 CD2 LEU A 31 8.825 -0.843 -5.407 1.00 0.00 C ATOM 0 H LEU A 31 9.855 1.923 -1.586 1.00 0.00 H new ATOM 0 HA LEU A 31 11.601 -0.169 -2.316 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.133 0.047 -2.819 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.522 1.286 -3.995 1.00 0.00 H new ATOM 0 HG LEU A 31 10.900 -0.387 -5.249 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.613 -2.768 -4.711 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.411 -1.887 -3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.691 -2.326 -3.254 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.974 -1.612 -6.165 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.000 -1.131 -4.756 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.591 0.104 -5.892 1.00 0.00 H new ATOM 502 N ALA A 32 12.008 2.710 -3.848 1.00 0.00 N ATOM 503 CA ALA A 32 12.925 3.484 -4.673 1.00 0.00 C ATOM 504 C ALA A 32 14.320 3.512 -4.058 1.00 0.00 C ATOM 505 O ALA A 32 15.327 3.517 -4.767 1.00 0.00 O ATOM 506 CB ALA A 32 12.395 4.894 -4.856 1.00 0.00 C ATOM 0 H ALA A 32 11.241 3.253 -3.452 1.00 0.00 H new ATOM 0 HA ALA A 32 12.999 3.006 -5.650 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.087 5.466 -5.474 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.420 4.856 -5.343 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.296 5.375 -3.883 1.00 0.00 H new ATOM 512 N ALA A 33 14.370 3.528 -2.734 1.00 0.00 N ATOM 513 CA ALA A 33 15.632 3.511 -2.014 1.00 0.00 C ATOM 514 C ALA A 33 16.229 2.107 -1.986 1.00 0.00 C ATOM 515 O ALA A 33 17.444 1.937 -1.859 1.00 0.00 O ATOM 516 CB ALA A 33 15.425 4.031 -0.603 1.00 0.00 C ATOM 0 H ALA A 33 13.545 3.553 -2.135 1.00 0.00 H new ATOM 0 HA ALA A 33 16.337 4.161 -2.533 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.374 4.016 -0.067 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.047 5.052 -0.644 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.705 3.398 -0.084 1.00 0.00 H new ATOM 522 N TYR A 34 15.368 1.106 -2.113 1.00 0.00 N ATOM 523 CA TYR A 34 15.791 -0.286 -2.080 1.00 0.00 C ATOM 524 C TYR A 34 16.270 -0.732 -3.458 1.00 0.00 C ATOM 525 O TYR A 34 15.484 -1.191 -4.287 1.00 0.00 O ATOM 526 CB TYR A 34 14.632 -1.173 -1.610 1.00 0.00 C ATOM 527 CG TYR A 34 15.026 -2.604 -1.329 1.00 0.00 C ATOM 528 CD1 TYR A 34 15.735 -2.933 -0.184 1.00 0.00 C ATOM 529 CD2 TYR A 34 14.680 -3.625 -2.204 1.00 0.00 C ATOM 530 CE1 TYR A 34 16.092 -4.242 0.081 1.00 0.00 C ATOM 531 CE2 TYR A 34 15.033 -4.934 -1.946 1.00 0.00 C ATOM 532 CZ TYR A 34 15.739 -5.237 -0.803 1.00 0.00 C ATOM 533 OH TYR A 34 16.087 -6.544 -0.541 1.00 0.00 O ATOM 0 H TYR A 34 14.364 1.235 -2.241 1.00 0.00 H new ATOM 0 HA TYR A 34 16.620 -0.383 -1.379 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.202 -0.742 -0.706 1.00 0.00 H new ATOM 0 HB3 TYR A 34 13.851 -1.165 -2.370 1.00 0.00 H new ATOM 0 HD1 TYR A 34 16.013 -2.155 0.512 1.00 0.00 H new ATOM 0 HD2 TYR A 34 14.126 -3.391 -3.101 1.00 0.00 H new ATOM 0 HE1 TYR A 34 16.645 -4.483 0.977 1.00 0.00 H new ATOM 0 HE2 TYR A 34 14.757 -5.717 -2.637 1.00 0.00 H new ATOM 0 HH TYR A 34 15.761 -7.120 -1.263 1.00 0.00 H new