USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 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+ -165:sc= -0.0462 (180deg=-0.27) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.0158) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 165:sc=-0.00135 (180deg=-0.153) USER MOD Single : A 20 TYR OH : rot 30:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= -0.0272 (180deg=-0.226) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0639 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N PRO A 2 11.085 -3.799 2.323 1.00 0.00 N ATOM 22 CA PRO A 2 9.939 -3.161 2.964 1.00 0.00 C ATOM 23 C PRO A 2 8.646 -3.905 2.663 1.00 0.00 C ATOM 24 O PRO A 2 8.496 -4.498 1.594 1.00 0.00 O ATOM 25 CB PRO A 2 9.920 -1.755 2.362 1.00 0.00 C ATOM 26 CG PRO A 2 10.623 -1.868 1.053 1.00 0.00 C ATOM 27 CD PRO A 2 11.574 -3.035 1.156 1.00 0.00 C ATOM 0 HA PRO A 2 10.020 -3.154 4.051 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.898 -1.400 2.228 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.422 -1.042 3.016 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.908 -2.024 0.245 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.164 -0.949 0.827 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.561 -3.640 0.250 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.601 -2.700 1.301 1.00 0.00 H new ATOM 35 N LYS A 3 7.720 -3.881 3.601 1.00 0.00 N ATOM 36 CA LYS A 3 6.486 -4.634 3.463 1.00 0.00 C ATOM 37 C LYS A 3 5.433 -3.805 2.744 1.00 0.00 C ATOM 38 O LYS A 3 5.046 -2.732 3.208 1.00 0.00 O ATOM 39 CB LYS A 3 5.980 -5.076 4.836 1.00 0.00 C ATOM 40 CG LYS A 3 7.025 -5.818 5.656 1.00 0.00 C ATOM 41 CD LYS A 3 7.539 -7.050 4.927 1.00 0.00 C ATOM 42 CE LYS A 3 8.645 -7.740 5.704 1.00 0.00 C ATOM 43 NZ LYS A 3 9.844 -6.873 5.865 1.00 0.00 N ATOM 0 H LYS A 3 7.797 -3.349 4.468 1.00 0.00 H new ATOM 0 HA LYS A 3 6.685 -5.523 2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.648 -4.199 5.392 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.109 -5.718 4.704 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.858 -5.150 5.874 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.594 -6.114 6.613 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.717 -7.748 4.767 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.910 -6.763 3.943 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.272 -8.027 6.687 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.929 -8.658 5.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.653 -7.452 6.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.066 -6.415 4.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.652 -6.145 6.582 1.00 0.00 H new ATOM 57 N LYS A 4 4.979 -4.307 1.607 1.00 0.00 N ATOM 58 CA LYS A 4 4.005 -3.600 0.795 1.00 0.00 C ATOM 59 C LYS A 4 2.602 -3.825 1.335 1.00 0.00 C ATOM 60 O LYS A 4 2.207 -4.966 1.581 1.00 0.00 O ATOM 61 CB LYS A 4 4.076 -4.075 -0.664 1.00 0.00 C ATOM 62 CG LYS A 4 3.125 -3.338 -1.600 1.00 0.00 C ATOM 63 CD LYS A 4 3.185 -3.900 -3.011 1.00 0.00 C ATOM 64 CE LYS A 4 2.251 -3.148 -3.952 1.00 0.00 C ATOM 65 NZ LYS A 4 2.326 -3.670 -5.341 1.00 0.00 N ATOM 0 H LYS A 4 5.272 -5.206 1.225 1.00 0.00 H new ATOM 0 HA LYS A 4 4.237 -2.536 0.835 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.096 -3.951 -1.027 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.852 -5.141 -0.700 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.106 -3.415 -1.220 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.379 -2.278 -1.618 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.207 -3.838 -3.385 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.914 -4.956 -2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.227 -3.229 -3.588 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.507 -2.089 -3.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.676 -3.132 -5.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.298 -3.569 -5.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.057 -4.674 -5.349 1.00 0.00 H new ATOM 79 N PRO A 5 1.837 -2.745 1.550 1.00 0.00 N ATOM 80 CA PRO A 5 0.430 -2.860 1.916 1.00 0.00 C ATOM 81 C PRO A 5 -0.355 -3.568 0.825 1.00 0.00 C ATOM 82 O PRO A 5 -0.121 -3.348 -0.365 1.00 0.00 O ATOM 83 CB PRO A 5 -0.035 -1.410 2.065 1.00 0.00 C ATOM 84 CG PRO A 5 0.978 -0.592 1.345 1.00 0.00 C ATOM 85 CD PRO A 5 2.274 -1.341 1.462 1.00 0.00 C ATOM 0 HA PRO A 5 0.280 -3.444 2.824 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.028 -1.270 1.638 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.097 -1.123 3.115 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.699 -0.456 0.300 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.061 0.402 1.785 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.918 -1.172 0.599 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.838 -1.037 2.344 1.00 0.00 H new ATOM 93 N LYS A 6 -1.264 -4.431 1.227 1.00 0.00 N ATOM 94 CA LYS A 6 -2.035 -5.207 0.278 1.00 0.00 C ATOM 95 C LYS A 6 -3.191 -4.382 -0.258 1.00 0.00 C ATOM 96 O LYS A 6 -3.927 -3.760 0.509 1.00 0.00 O ATOM 97 CB LYS A 6 -2.546 -6.487 0.939 1.00 0.00 C ATOM 98 CG LYS A 6 -1.435 -7.369 1.495 1.00 0.00 C ATOM 99 CD LYS A 6 -0.458 -7.811 0.412 1.00 0.00 C ATOM 100 CE LYS A 6 -1.129 -8.694 -0.626 1.00 0.00 C ATOM 101 NZ LYS A 6 -0.194 -9.085 -1.711 1.00 0.00 N ATOM 0 H LYS A 6 -1.487 -4.613 2.205 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.393 -5.483 -0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.228 -6.222 1.747 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.122 -7.058 0.211 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.895 -6.825 2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.873 -8.248 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.035 -6.933 -0.076 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.371 -8.352 0.869 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.519 -9.590 -0.143 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.981 -8.167 -1.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.692 -9.687 -2.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.159 -8.232 -2.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.607 -9.611 -1.306 1.00 0.00 H new ATOM 115 N LYS A 7 -3.328 -4.361 -1.577 1.00 0.00 N ATOM 116 CA LYS A 7 -4.393 -3.607 -2.224 1.00 0.00 C ATOM 117 C LYS A 7 -5.732 -4.292 -1.992 1.00 0.00 C ATOM 118 O LYS A 7 -5.932 -5.425 -2.432 1.00 0.00 O ATOM 119 CB LYS A 7 -4.123 -3.475 -3.731 1.00 0.00 C ATOM 120 CG LYS A 7 -5.162 -2.648 -4.479 1.00 0.00 C ATOM 121 CD LYS A 7 -4.866 -2.613 -5.972 1.00 0.00 C ATOM 122 CE LYS A 7 -5.954 -1.879 -6.748 1.00 0.00 C ATOM 123 NZ LYS A 7 -6.006 -0.429 -6.415 1.00 0.00 N ATOM 0 H LYS A 7 -2.713 -4.859 -2.221 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.424 -2.608 -1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.142 -3.023 -3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.082 -4.472 -4.171 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.154 -3.068 -4.312 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.175 -1.632 -4.084 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.906 -2.124 -6.141 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.775 -3.632 -6.349 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.777 -1.998 -7.817 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.921 -2.334 -6.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.943 -0.195 -6.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.276 -0.209 -5.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.835 0.131 -7.275 1.00 0.00 H new ATOM 137 N PRO A 8 -6.651 -3.623 -1.278 1.00 0.00 N ATOM 138 CA PRO A 8 -7.986 -4.160 -1.004 1.00 0.00 C ATOM 139 C PRO A 8 -8.715 -4.564 -2.285 1.00 0.00 C ATOM 140 O PRO A 8 -8.997 -3.726 -3.143 1.00 0.00 O ATOM 141 CB PRO A 8 -8.708 -2.998 -0.316 1.00 0.00 C ATOM 142 CG PRO A 8 -7.631 -2.143 0.247 1.00 0.00 C ATOM 143 CD PRO A 8 -6.452 -2.293 -0.669 1.00 0.00 C ATOM 0 HA PRO A 8 -7.947 -5.065 -0.398 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.321 -2.442 -1.025 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.374 -3.358 0.468 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.950 -1.102 0.303 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.378 -2.454 1.261 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.428 -1.506 -1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.510 -2.239 -0.122 1.00 0.00 H new ATOM 184 N ALA A 12 -13.800 -3.690 0.331 1.00 0.00 N ATOM 185 CA ALA A 12 -13.378 -2.516 1.072 1.00 0.00 C ATOM 186 C ALA A 12 -13.946 -1.254 0.447 1.00 0.00 C ATOM 187 O ALA A 12 -14.274 -1.232 -0.740 1.00 0.00 O ATOM 188 CB ALA A 12 -11.862 -2.448 1.132 1.00 0.00 C ATOM 0 HA ALA A 12 -13.762 -2.593 2.089 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.559 -1.562 1.691 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.477 -3.339 1.628 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.460 -2.394 0.120 1.00 0.00 H new ATOM 194 N THR A 13 -14.068 -0.212 1.249 1.00 0.00 N ATOM 195 CA THR A 13 -14.601 1.053 0.779 1.00 0.00 C ATOM 196 C THR A 13 -13.556 1.809 -0.037 1.00 0.00 C ATOM 197 O THR A 13 -12.357 1.562 0.109 1.00 0.00 O ATOM 198 CB THR A 13 -15.064 1.923 1.962 1.00 0.00 C ATOM 199 OG1 THR A 13 -13.996 2.074 2.910 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.275 1.306 2.642 1.00 0.00 C ATOM 0 H THR A 13 -13.804 -0.218 2.234 1.00 0.00 H new ATOM 0 HA THR A 13 -15.459 0.838 0.142 1.00 0.00 H new ATOM 0 HB THR A 13 -15.344 2.904 1.578 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.299 2.630 3.658 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.585 1.937 3.475 1.00 0.00 H new ATOM 0 HG22 THR A 13 -17.092 1.223 1.925 1.00 0.00 H new ATOM 0 HG23 THR A 13 -16.017 0.314 3.014 1.00 0.00 H new ATOM 208 N PRO A 14 -13.990 2.734 -0.916 1.00 0.00 N ATOM 209 CA PRO A 14 -13.075 3.563 -1.713 1.00 0.00 C ATOM 210 C PRO A 14 -12.038 4.272 -0.847 1.00 0.00 C ATOM 211 O PRO A 14 -10.900 4.482 -1.263 1.00 0.00 O ATOM 212 CB PRO A 14 -14.008 4.580 -2.372 1.00 0.00 C ATOM 213 CG PRO A 14 -15.311 3.876 -2.468 1.00 0.00 C ATOM 214 CD PRO A 14 -15.404 3.029 -1.224 1.00 0.00 C ATOM 0 HA PRO A 14 -12.497 2.972 -2.423 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.090 5.489 -1.776 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.643 4.876 -3.355 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -16.137 4.585 -2.523 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -15.359 3.261 -3.366 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.892 3.562 -0.408 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.978 2.119 -1.398 1.00 0.00 H new ATOM 222 N GLU A 15 -12.441 4.615 0.370 1.00 0.00 N ATOM 223 CA GLU A 15 -11.554 5.275 1.315 1.00 0.00 C ATOM 224 C GLU A 15 -10.402 4.349 1.706 1.00 0.00 C ATOM 225 O GLU A 15 -9.275 4.795 1.908 1.00 0.00 O ATOM 226 CB GLU A 15 -12.333 5.712 2.558 1.00 0.00 C ATOM 227 CG GLU A 15 -11.505 6.501 3.554 1.00 0.00 C ATOM 228 CD GLU A 15 -12.297 6.893 4.780 1.00 0.00 C ATOM 229 OE1 GLU A 15 -12.959 7.951 4.753 1.00 0.00 O ATOM 230 OE2 GLU A 15 -12.266 6.143 5.777 1.00 0.00 O ATOM 0 H GLU A 15 -13.382 4.445 0.726 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.136 6.161 0.837 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.184 6.317 2.247 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.734 4.828 3.053 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.643 5.907 3.857 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.120 7.399 3.071 1.00 0.00 H new ATOM 237 N LYS A 16 -10.685 3.054 1.778 1.00 0.00 N ATOM 238 CA LYS A 16 -9.675 2.077 2.144 1.00 0.00 C ATOM 239 C LYS A 16 -8.685 1.899 0.997 1.00 0.00 C ATOM 240 O LYS A 16 -7.494 1.674 1.213 1.00 0.00 O ATOM 241 CB LYS A 16 -10.333 0.743 2.511 1.00 0.00 C ATOM 242 CG LYS A 16 -9.368 -0.295 3.065 1.00 0.00 C ATOM 243 CD LYS A 16 -8.710 0.192 4.349 1.00 0.00 C ATOM 244 CE LYS A 16 -7.864 -0.890 5.003 1.00 0.00 C ATOM 245 NZ LYS A 16 -6.824 -1.425 4.087 1.00 0.00 N ATOM 0 H LYS A 16 -11.606 2.659 1.587 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.131 2.436 3.017 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.115 0.927 3.248 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.820 0.335 1.625 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.902 -1.225 3.258 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.602 -0.516 2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.085 1.058 4.130 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.479 0.522 5.047 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.386 -0.484 5.894 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.510 -1.705 5.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.121 -1.961 4.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.268 -2.052 3.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.353 -0.637 3.598 1.00 0.00 H new ATOM 259 N LEU A 17 -9.189 2.004 -0.225 1.00 0.00 N ATOM 260 CA LEU A 17 -8.338 1.989 -1.407 1.00 0.00 C ATOM 261 C LEU A 17 -7.450 3.227 -1.441 1.00 0.00 C ATOM 262 O LEU A 17 -6.291 3.157 -1.853 1.00 0.00 O ATOM 263 CB LEU A 17 -9.171 1.907 -2.691 1.00 0.00 C ATOM 264 CG LEU A 17 -9.665 0.510 -3.089 1.00 0.00 C ATOM 265 CD1 LEU A 17 -8.505 -0.467 -3.163 1.00 0.00 C ATOM 266 CD2 LEU A 17 -10.730 0.006 -2.129 1.00 0.00 C ATOM 0 H LEU A 17 -10.185 2.101 -0.424 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.709 1.101 -1.351 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.038 2.558 -2.579 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.576 2.307 -3.512 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.117 0.586 -4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.876 -1.452 -3.447 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.786 -0.122 -3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.019 -0.529 -2.189 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.059 -0.986 -2.439 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.316 -0.047 -1.122 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.580 0.689 -2.137 1.00 0.00 H new ATOM 278 N ALA A 18 -7.998 4.354 -1.005 1.00 0.00 N ATOM 279 CA ALA A 18 -7.241 5.590 -0.917 1.00 0.00 C ATOM 280 C ALA A 18 -6.168 5.470 0.154 1.00 0.00 C ATOM 281 O ALA A 18 -5.040 5.932 -0.019 1.00 0.00 O ATOM 282 CB ALA A 18 -8.166 6.752 -0.613 1.00 0.00 C ATOM 0 H ALA A 18 -8.970 4.435 -0.706 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.757 5.776 -1.876 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.585 7.672 -0.550 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.907 6.844 -1.407 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.671 6.576 0.337 1.00 0.00 H new ATOM 288 N ALA A 19 -6.539 4.839 1.262 1.00 0.00 N ATOM 289 CA ALA A 19 -5.605 4.549 2.337 1.00 0.00 C ATOM 290 C ALA A 19 -4.444 3.708 1.827 1.00 0.00 C ATOM 291 O ALA A 19 -3.287 3.943 2.183 1.00 0.00 O ATOM 292 CB ALA A 19 -6.320 3.836 3.467 1.00 0.00 C ATOM 0 H ALA A 19 -7.491 4.517 1.438 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.203 5.490 2.713 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.612 3.623 4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.120 4.470 3.849 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.743 2.902 3.098 1.00 0.00 H new ATOM 298 N TYR A 20 -4.760 2.737 0.979 1.00 0.00 N ATOM 299 CA TYR A 20 -3.741 1.918 0.342 1.00 0.00 C ATOM 300 C TYR A 20 -2.807 2.782 -0.486 1.00 0.00 C ATOM 301 O TYR A 20 -1.595 2.603 -0.448 1.00 0.00 O ATOM 302 CB TYR A 20 -4.387 0.849 -0.544 1.00 0.00 C ATOM 303 CG TYR A 20 -3.428 0.217 -1.527 1.00 0.00 C ATOM 304 CD1 TYR A 20 -3.495 0.529 -2.878 1.00 0.00 C ATOM 305 CD2 TYR A 20 -2.457 -0.679 -1.110 1.00 0.00 C ATOM 306 CE1 TYR A 20 -2.623 -0.036 -3.786 1.00 0.00 C ATOM 307 CE2 TYR A 20 -1.577 -1.250 -2.015 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.667 -0.924 -3.351 1.00 0.00 C ATOM 309 OH TYR A 20 -0.799 -1.487 -4.258 1.00 0.00 O ATOM 0 H TYR A 20 -5.717 2.499 0.717 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.163 1.424 1.123 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.810 0.070 0.091 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.215 1.296 -1.094 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.243 1.227 -3.225 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.385 -0.936 -0.064 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.691 0.218 -4.834 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.825 -1.947 -1.675 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.651 -0.864 -5.000 1.00 0.00 H new ATOM 319 N GLU A 21 -3.377 3.722 -1.226 1.00 0.00 N ATOM 320 CA GLU A 21 -2.587 4.621 -2.057 1.00 0.00 C ATOM 321 C GLU A 21 -1.660 5.478 -1.199 1.00 0.00 C ATOM 322 O GLU A 21 -0.549 5.810 -1.612 1.00 0.00 O ATOM 323 CB GLU A 21 -3.492 5.523 -2.898 1.00 0.00 C ATOM 324 CG GLU A 21 -4.347 4.777 -3.912 1.00 0.00 C ATOM 325 CD GLU A 21 -5.122 5.718 -4.808 1.00 0.00 C ATOM 326 OE1 GLU A 21 -4.570 6.143 -5.846 1.00 0.00 O ATOM 327 OE2 GLU A 21 -6.277 6.050 -4.475 1.00 0.00 O ATOM 0 H GLU A 21 -4.383 3.883 -1.268 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.983 4.008 -2.726 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.146 6.085 -2.232 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.873 6.249 -3.425 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.709 4.139 -4.523 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.043 4.123 -3.387 1.00 0.00 H new ATOM 334 N LYS A 22 -2.120 5.827 -0.004 1.00 0.00 N ATOM 335 CA LYS A 22 -1.323 6.621 0.918 1.00 0.00 C ATOM 336 C LYS A 22 -0.170 5.792 1.470 1.00 0.00 C ATOM 337 O LYS A 22 0.971 6.254 1.524 1.00 0.00 O ATOM 338 CB LYS A 22 -2.192 7.149 2.062 1.00 0.00 C ATOM 339 CG LYS A 22 -1.439 8.005 3.072 1.00 0.00 C ATOM 340 CD LYS A 22 -0.961 9.318 2.463 1.00 0.00 C ATOM 341 CE LYS A 22 -0.175 10.152 3.466 1.00 0.00 C ATOM 342 NZ LYS A 22 -0.958 10.431 4.699 1.00 0.00 N ATOM 0 H LYS A 22 -3.042 5.571 0.348 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.913 7.472 0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.009 7.736 1.642 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.642 6.303 2.582 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.086 8.215 3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.582 7.448 3.452 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.336 9.110 1.594 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.820 9.889 2.109 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.743 9.628 3.731 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.118 11.094 3.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.465 11.148 5.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.901 10.784 4.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.056 9.556 5.253 1.00 0.00 H new ATOM 356 N GLU A 23 -0.468 4.561 1.867 1.00 0.00 N ATOM 357 CA GLU A 23 0.558 3.660 2.373 1.00 0.00 C ATOM 358 C GLU A 23 1.485 3.228 1.243 1.00 0.00 C ATOM 359 O GLU A 23 2.661 2.938 1.462 1.00 0.00 O ATOM 360 CB GLU A 23 -0.073 2.436 3.041 1.00 0.00 C ATOM 361 CG GLU A 23 -0.869 2.763 4.294 1.00 0.00 C ATOM 362 CD GLU A 23 -1.379 1.524 4.995 1.00 0.00 C ATOM 363 OE1 GLU A 23 -2.529 1.115 4.734 1.00 0.00 O ATOM 364 OE2 GLU A 23 -0.631 0.948 5.815 1.00 0.00 O ATOM 0 H GLU A 23 -1.408 4.166 1.848 1.00 0.00 H new ATOM 0 HA GLU A 23 1.142 4.194 3.123 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.728 1.940 2.325 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.714 1.727 3.297 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.243 3.333 4.980 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.713 3.400 4.029 1.00 0.00 H new ATOM 371 N LEU A 24 0.944 3.190 0.034 1.00 0.00 N ATOM 372 CA LEU A 24 1.726 2.874 -1.153 1.00 0.00 C ATOM 373 C LEU A 24 2.788 3.936 -1.378 1.00 0.00 C ATOM 374 O LEU A 24 3.922 3.626 -1.725 1.00 0.00 O ATOM 375 CB LEU A 24 0.822 2.779 -2.384 1.00 0.00 C ATOM 376 CG LEU A 24 1.516 2.299 -3.658 1.00 0.00 C ATOM 377 CD1 LEU A 24 2.008 0.868 -3.495 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.577 2.415 -4.844 1.00 0.00 C ATOM 0 H LEU A 24 -0.042 3.376 -0.152 1.00 0.00 H new ATOM 0 HA LEU A 24 2.210 1.910 -0.998 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.002 2.102 -2.160 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.386 3.760 -2.573 1.00 0.00 H new ATOM 0 HG LEU A 24 2.383 2.934 -3.842 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.499 0.545 -4.413 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.716 0.819 -2.668 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.161 0.214 -3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.084 2.070 -5.745 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.308 1.803 -4.669 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.279 3.456 -4.972 1.00 0.00 H new ATOM 390 N ALA A 25 2.412 5.189 -1.155 1.00 0.00 N ATOM 391 CA ALA A 25 3.334 6.303 -1.302 1.00 0.00 C ATOM 392 C ALA A 25 4.501 6.169 -0.335 1.00 0.00 C ATOM 393 O ALA A 25 5.652 6.436 -0.688 1.00 0.00 O ATOM 394 CB ALA A 25 2.601 7.611 -1.070 1.00 0.00 C ATOM 0 H ALA A 25 1.470 5.458 -0.870 1.00 0.00 H new ATOM 0 HA ALA A 25 3.733 6.294 -2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.297 8.443 -1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.796 7.711 -1.798 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.183 7.620 -0.063 1.00 0.00 H new ATOM 400 N ALA A 26 4.198 5.741 0.883 1.00 0.00 N ATOM 401 CA ALA A 26 5.219 5.528 1.894 1.00 0.00 C ATOM 402 C ALA A 26 6.081 4.324 1.537 1.00 0.00 C ATOM 403 O ALA A 26 7.296 4.325 1.747 1.00 0.00 O ATOM 404 CB ALA A 26 4.577 5.342 3.258 1.00 0.00 C ATOM 0 H ALA A 26 3.249 5.534 1.194 1.00 0.00 H new ATOM 0 HA ALA A 26 5.862 6.408 1.931 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.353 5.183 4.007 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.002 6.232 3.514 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.914 4.477 3.233 1.00 0.00 H new ATOM 410 N TYR A 27 5.442 3.297 0.996 1.00 0.00 N ATOM 411 CA TYR A 27 6.142 2.096 0.573 1.00 0.00 C ATOM 412 C TYR A 27 7.067 2.380 -0.607 1.00 0.00 C ATOM 413 O TYR A 27 8.232 1.987 -0.594 1.00 0.00 O ATOM 414 CB TYR A 27 5.150 0.993 0.205 1.00 0.00 C ATOM 415 CG TYR A 27 5.804 -0.193 -0.460 1.00 0.00 C ATOM 416 CD1 TYR A 27 5.750 -0.351 -1.836 1.00 0.00 C ATOM 417 CD2 TYR A 27 6.491 -1.137 0.285 1.00 0.00 C ATOM 418 CE1 TYR A 27 6.360 -1.424 -2.454 1.00 0.00 C ATOM 419 CE2 TYR A 27 7.106 -2.214 -0.323 1.00 0.00 C ATOM 420 CZ TYR A 27 7.039 -2.353 -1.694 1.00 0.00 C ATOM 421 OH TYR A 27 7.648 -3.426 -2.304 1.00 0.00 O ATOM 0 H TYR A 27 4.434 3.273 0.840 1.00 0.00 H new ATOM 0 HA TYR A 27 6.751 1.758 1.412 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.636 0.659 1.106 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.391 1.403 -0.461 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.222 0.377 -2.434 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.547 -1.029 1.358 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.306 -1.535 -3.527 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.636 -2.943 0.271 1.00 0.00 H new ATOM 0 HH TYR A 27 8.083 -3.984 -1.626 1.00 0.00 H new ATOM 431 N GLU A 28 6.546 3.067 -1.622 1.00 0.00 N ATOM 432 CA GLU A 28 7.316 3.343 -2.833 1.00 0.00 C ATOM 433 C GLU A 28 8.541 4.196 -2.523 1.00 0.00 C ATOM 434 O GLU A 28 9.507 4.209 -3.286 1.00 0.00 O ATOM 435 CB GLU A 28 6.455 4.028 -3.900 1.00 0.00 C ATOM 436 CG GLU A 28 5.354 3.138 -4.465 1.00 0.00 C ATOM 437 CD GLU A 28 4.632 3.774 -5.633 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.569 3.144 -6.710 1.00 0.00 O ATOM 439 OE2 GLU A 28 4.140 4.911 -5.490 1.00 0.00 O ATOM 0 H GLU A 28 5.597 3.442 -1.630 1.00 0.00 H new ATOM 0 HA GLU A 28 7.651 2.383 -3.227 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.002 4.922 -3.470 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.098 4.357 -4.716 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.786 2.189 -4.783 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.635 2.912 -3.678 1.00 0.00 H new ATOM 446 N LYS A 29 8.495 4.900 -1.402 1.00 0.00 N ATOM 447 CA LYS A 29 9.648 5.642 -0.919 1.00 0.00 C ATOM 448 C LYS A 29 10.786 4.673 -0.615 1.00 0.00 C ATOM 449 O LYS A 29 11.905 4.821 -1.110 1.00 0.00 O ATOM 450 CB LYS A 29 9.283 6.423 0.347 1.00 0.00 C ATOM 451 CG LYS A 29 10.447 7.219 0.920 1.00 0.00 C ATOM 452 CD LYS A 29 10.151 7.741 2.319 1.00 0.00 C ATOM 453 CE LYS A 29 9.914 6.607 3.303 1.00 0.00 C ATOM 454 NZ LYS A 29 9.886 7.090 4.707 1.00 0.00 N ATOM 0 H LYS A 29 7.669 4.973 -0.809 1.00 0.00 H new ATOM 0 HA LYS A 29 9.964 6.347 -1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.462 7.104 0.121 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.921 5.727 1.103 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.336 6.590 0.949 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.671 8.058 0.261 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.985 8.353 2.663 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.273 8.386 2.289 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.970 6.115 3.069 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.699 5.859 3.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.722 6.287 5.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.796 7.537 4.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.120 7.785 4.820 1.00 0.00 H new ATOM 468 N GLU A 30 10.478 3.673 0.197 1.00 0.00 N ATOM 469 CA GLU A 30 11.442 2.644 0.556 1.00 0.00 C ATOM 470 C GLU A 30 11.784 1.778 -0.650 1.00 0.00 C ATOM 471 O GLU A 30 12.908 1.295 -0.784 1.00 0.00 O ATOM 472 CB GLU A 30 10.892 1.783 1.690 1.00 0.00 C ATOM 473 CG GLU A 30 10.658 2.564 2.969 1.00 0.00 C ATOM 474 CD GLU A 30 11.935 3.159 3.519 1.00 0.00 C ATOM 475 OE1 GLU A 30 12.644 2.452 4.268 1.00 0.00 O ATOM 476 OE2 GLU A 30 12.241 4.328 3.205 1.00 0.00 O ATOM 0 H GLU A 30 9.559 3.552 0.623 1.00 0.00 H new ATOM 0 HA GLU A 30 12.357 3.131 0.894 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.954 1.329 1.371 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.588 0.969 1.891 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.940 3.362 2.779 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.214 1.907 3.717 1.00 0.00 H new ATOM 483 N LEU A 31 10.804 1.592 -1.525 1.00 0.00 N ATOM 484 CA LEU A 31 10.989 0.814 -2.744 1.00 0.00 C ATOM 485 C LEU A 31 12.034 1.465 -3.643 1.00 0.00 C ATOM 486 O LEU A 31 12.847 0.780 -4.265 1.00 0.00 O ATOM 487 CB LEU A 31 9.665 0.685 -3.506 1.00 0.00 C ATOM 488 CG LEU A 31 9.703 -0.236 -4.721 1.00 0.00 C ATOM 489 CD1 LEU A 31 9.997 -1.661 -4.291 1.00 0.00 C ATOM 490 CD2 LEU A 31 8.389 -0.163 -5.478 1.00 0.00 C ATOM 0 H LEU A 31 9.865 1.973 -1.412 1.00 0.00 H new ATOM 0 HA LEU A 31 11.335 -0.180 -2.460 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.902 0.321 -2.818 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.353 1.677 -3.832 1.00 0.00 H new ATOM 0 HG LEU A 31 10.501 0.093 -5.387 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.021 -2.308 -5.168 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.963 -1.697 -3.787 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.219 -2.003 -3.609 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.430 -0.825 -6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.574 -0.471 -4.823 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.218 0.860 -5.812 1.00 0.00 H new ATOM 502 N ALA A 32 12.004 2.789 -3.705 1.00 0.00 N ATOM 503 CA ALA A 32 12.960 3.545 -4.496 1.00 0.00 C ATOM 504 C ALA A 32 14.381 3.332 -3.993 1.00 0.00 C ATOM 505 O ALA A 32 15.321 3.249 -4.783 1.00 0.00 O ATOM 506 CB ALA A 32 12.608 5.020 -4.469 1.00 0.00 C ATOM 0 H ALA A 32 11.321 3.364 -3.212 1.00 0.00 H new ATOM 0 HA ALA A 32 12.910 3.185 -5.524 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.331 5.577 -5.065 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.610 5.163 -4.882 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.630 5.381 -3.441 1.00 0.00 H new ATOM 512 N ALA A 33 14.523 3.238 -2.679 1.00 0.00 N ATOM 513 CA ALA A 33 15.820 3.016 -2.060 1.00 0.00 C ATOM 514 C ALA A 33 16.249 1.559 -2.195 1.00 0.00 C ATOM 515 O ALA A 33 17.439 1.245 -2.152 1.00 0.00 O ATOM 516 CB ALA A 33 15.768 3.419 -0.598 1.00 0.00 C ATOM 0 H ALA A 33 13.750 3.313 -2.018 1.00 0.00 H new ATOM 0 HA ALA A 33 16.558 3.631 -2.574 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.742 3.251 -0.139 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.508 4.475 -0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 33 15.016 2.822 -0.082 1.00 0.00 H new ATOM 522 N TYR A 34 15.270 0.677 -2.355 1.00 0.00 N ATOM 523 CA TYR A 34 15.525 -0.749 -2.509 1.00 0.00 C ATOM 524 C TYR A 34 16.057 -1.046 -3.908 1.00 0.00 C ATOM 525 O TYR A 34 16.873 -1.949 -4.103 1.00 0.00 O ATOM 526 CB TYR A 34 14.236 -1.539 -2.248 1.00 0.00 C ATOM 527 CG TYR A 34 14.401 -3.040 -2.312 1.00 0.00 C ATOM 528 CD1 TYR A 34 13.890 -3.767 -3.379 1.00 0.00 C ATOM 529 CD2 TYR A 34 15.063 -3.729 -1.306 1.00 0.00 C ATOM 530 CE1 TYR A 34 14.034 -5.140 -3.441 1.00 0.00 C ATOM 531 CE2 TYR A 34 15.213 -5.103 -1.362 1.00 0.00 C ATOM 532 CZ TYR A 34 14.696 -5.803 -2.430 1.00 0.00 C ATOM 533 OH TYR A 34 14.844 -7.170 -2.491 1.00 0.00 O ATOM 0 H TYR A 34 14.282 0.929 -2.382 1.00 0.00 H new ATOM 0 HA TYR A 34 16.279 -1.054 -1.784 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.852 -1.269 -1.264 1.00 0.00 H new ATOM 0 HB3 TYR A 34 13.485 -1.237 -2.978 1.00 0.00 H new ATOM 0 HD1 TYR A 34 13.371 -3.251 -4.173 1.00 0.00 H new ATOM 0 HD2 TYR A 34 15.468 -3.184 -0.466 1.00 0.00 H new ATOM 0 HE1 TYR A 34 13.630 -5.691 -4.277 1.00 0.00 H new ATOM 0 HE2 TYR A 34 15.733 -5.625 -0.572 1.00 0.00 H new ATOM 0 HH TYR A 34 15.335 -7.481 -1.702 1.00 0.00 H new