USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 241 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 1 LYS N :NH3+ 141:sc= 0.0214 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 67:sc= 0.626 USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00284 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -80:sc= -1.88 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.985 X(o=-0.98,f=-1.3) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -51:sc= 0.766 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.428 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 11.142 -11.003 -5.057 1.00 0.00 N ATOM 2 CA LYS A 1 11.398 -9.836 -4.165 1.00 0.00 C ATOM 3 C LYS A 1 10.097 -9.411 -3.463 1.00 0.00 C ATOM 4 O LYS A 1 9.038 -9.474 -4.055 1.00 0.00 O ATOM 5 CB LYS A 1 11.893 -8.728 -5.097 1.00 0.00 C ATOM 6 CG LYS A 1 13.427 -8.701 -5.102 1.00 0.00 C ATOM 7 CD LYS A 1 13.928 -7.546 -4.228 1.00 0.00 C ATOM 8 CE LYS A 1 13.524 -6.214 -4.862 1.00 0.00 C ATOM 9 NZ LYS A 1 14.543 -5.238 -4.386 1.00 0.00 N ATOM 0 H1 LYS A 1 11.691 -10.896 -5.934 1.00 0.00 H new ATOM 0 H2 LYS A 1 11.428 -11.878 -4.574 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.129 -11.049 -5.286 1.00 0.00 H new ATOM 0 HA LYS A 1 12.122 -10.063 -3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.520 -8.896 -6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.504 -7.764 -4.770 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.818 -9.648 -4.729 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.795 -8.584 -6.121 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.508 -7.626 -3.225 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.012 -7.598 -4.125 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.518 -6.280 -5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.521 -5.919 -4.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.334 -4.298 -4.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.521 -5.192 -3.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 15.487 -5.542 -4.699 1.00 0.00 H new ATOM 25 N PRO A 2 10.206 -8.991 -2.219 1.00 0.00 N ATOM 26 CA PRO A 2 9.001 -8.562 -1.466 1.00 0.00 C ATOM 27 C PRO A 2 8.510 -7.201 -1.968 1.00 0.00 C ATOM 28 O PRO A 2 9.248 -6.452 -2.579 1.00 0.00 O ATOM 29 CB PRO A 2 9.489 -8.464 -0.023 1.00 0.00 C ATOM 30 CG PRO A 2 10.962 -8.228 -0.125 1.00 0.00 C ATOM 31 CD PRO A 2 11.428 -8.873 -1.404 1.00 0.00 C ATOM 0 HA PRO A 2 8.162 -9.249 -1.580 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.995 -7.649 0.506 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.274 -9.379 0.529 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.181 -7.160 -0.130 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.481 -8.656 0.733 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.182 -8.265 -1.904 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.877 -9.848 -1.217 1.00 0.00 H new ATOM 39 N TYR A 3 7.266 -6.883 -1.715 1.00 0.00 N ATOM 40 CA TYR A 3 6.710 -5.579 -2.173 1.00 0.00 C ATOM 41 C TYR A 3 7.253 -4.436 -1.312 1.00 0.00 C ATOM 42 O TYR A 3 7.511 -4.605 -0.136 1.00 0.00 O ATOM 43 CB TYR A 3 5.201 -5.724 -2.006 1.00 0.00 C ATOM 44 CG TYR A 3 4.493 -4.950 -3.086 1.00 0.00 C ATOM 45 CD1 TYR A 3 4.659 -5.304 -4.430 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.667 -3.880 -2.740 1.00 0.00 C ATOM 47 CE1 TYR A 3 3.995 -4.581 -5.429 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.004 -3.160 -3.733 1.00 0.00 C ATOM 49 CZ TYR A 3 3.167 -3.508 -5.080 1.00 0.00 C ATOM 50 OH TYR A 3 2.511 -2.793 -6.062 1.00 0.00 O ATOM 0 H TYR A 3 6.609 -7.476 -1.207 1.00 0.00 H new ATOM 0 HA TYR A 3 6.984 -5.344 -3.201 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.920 -6.776 -2.055 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.897 -5.359 -1.025 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.298 -6.133 -4.696 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.541 -3.609 -1.702 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.122 -4.851 -6.467 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.364 -2.333 -3.463 1.00 0.00 H new ATOM 0 HH TYR A 3 1.844 -3.367 -6.494 1.00 0.00 H new ATOM 60 N THR A 4 7.435 -3.274 -1.894 1.00 0.00 N ATOM 61 CA THR A 4 7.973 -2.115 -1.113 1.00 0.00 C ATOM 62 C THR A 4 7.606 -0.788 -1.794 1.00 0.00 C ATOM 63 O THR A 4 8.436 -0.157 -2.421 1.00 0.00 O ATOM 64 CB THR A 4 9.506 -2.285 -1.092 1.00 0.00 C ATOM 65 OG1 THR A 4 9.921 -3.210 -2.092 1.00 0.00 O ATOM 66 CG2 THR A 4 9.950 -2.788 0.281 1.00 0.00 C ATOM 0 H THR A 4 7.234 -3.079 -2.875 1.00 0.00 H new ATOM 0 HA THR A 4 7.554 -2.094 -0.107 1.00 0.00 H new ATOM 0 HB THR A 4 9.965 -1.317 -1.295 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.896 -3.305 -2.066 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.033 -2.907 0.292 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.656 -2.068 1.045 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.477 -3.748 0.487 1.00 0.00 H new ATOM 74 N ALA A 5 6.370 -0.357 -1.677 1.00 0.00 N ATOM 75 CA ALA A 5 5.946 0.937 -2.316 1.00 0.00 C ATOM 76 C ALA A 5 6.920 2.067 -1.970 1.00 0.00 C ATOM 77 O ALA A 5 7.428 2.138 -0.866 1.00 0.00 O ATOM 78 CB ALA A 5 4.570 1.258 -1.726 1.00 0.00 C ATOM 0 H ALA A 5 5.634 -0.845 -1.166 1.00 0.00 H new ATOM 0 HA ALA A 5 5.926 0.846 -3.402 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.201 2.192 -2.150 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.875 0.452 -1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.653 1.359 -0.644 1.00 0.00 H new ATOM 84 N ARG A 6 7.175 2.952 -2.899 1.00 0.00 N ATOM 85 CA ARG A 6 8.101 4.084 -2.625 1.00 0.00 C ATOM 86 C ARG A 6 7.429 5.094 -1.685 1.00 0.00 C ATOM 87 O ARG A 6 7.208 6.235 -2.043 1.00 0.00 O ATOM 88 CB ARG A 6 8.383 4.711 -3.997 1.00 0.00 C ATOM 89 CG ARG A 6 7.072 5.199 -4.639 1.00 0.00 C ATOM 90 CD ARG A 6 7.077 6.728 -4.737 1.00 0.00 C ATOM 91 NE ARG A 6 7.540 7.022 -6.126 1.00 0.00 N ATOM 92 CZ ARG A 6 6.737 6.880 -7.164 1.00 0.00 C ATOM 93 NH1 ARG A 6 5.497 6.472 -7.024 1.00 0.00 N ATOM 94 NH2 ARG A 6 7.188 7.151 -8.358 1.00 0.00 N ATOM 0 H ARG A 6 6.778 2.937 -3.839 1.00 0.00 H new ATOM 0 HA ARG A 6 9.021 3.763 -2.136 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.076 5.546 -3.888 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.864 3.980 -4.647 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.958 4.763 -5.631 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.220 4.867 -4.045 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.084 7.139 -4.556 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.744 7.169 -3.996 1.00 0.00 H new ATOM 0 HE ARG A 6 8.498 7.339 -6.276 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.133 6.256 -6.096 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.898 6.371 -7.843 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.150 7.468 -8.480 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.579 7.046 -9.169 1.00 0.00 H new ATOM 108 N ILE A 7 7.094 4.675 -0.489 1.00 0.00 N ATOM 109 CA ILE A 7 6.425 5.597 0.474 1.00 0.00 C ATOM 110 C ILE A 7 7.180 5.639 1.804 1.00 0.00 C ATOM 111 O ILE A 7 7.341 6.688 2.399 1.00 0.00 O ATOM 112 CB ILE A 7 5.002 5.037 0.673 1.00 0.00 C ATOM 113 CG1 ILE A 7 4.260 5.902 1.748 1.00 0.00 C ATOM 114 CG2 ILE A 7 5.061 3.540 1.058 1.00 0.00 C ATOM 115 CD1 ILE A 7 4.352 5.311 3.174 1.00 0.00 C ATOM 0 H ILE A 7 7.257 3.731 -0.140 1.00 0.00 H new ATOM 0 HA ILE A 7 6.404 6.619 0.096 1.00 0.00 H new ATOM 0 HB ILE A 7 4.439 5.098 -0.258 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.681 6.907 1.750 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.211 5.997 1.468 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.049 3.159 1.195 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.555 2.979 0.264 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.621 3.425 1.986 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.818 5.957 3.871 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.905 4.317 3.185 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.398 5.242 3.472 1.00 0.00 H new ATOM 127 N LYS A 8 7.605 4.505 2.290 1.00 0.00 N ATOM 128 CA LYS A 8 8.307 4.478 3.606 1.00 0.00 C ATOM 129 C LYS A 8 9.217 3.253 3.756 1.00 0.00 C ATOM 130 O LYS A 8 9.724 2.995 4.832 1.00 0.00 O ATOM 131 CB LYS A 8 7.153 4.383 4.604 1.00 0.00 C ATOM 132 CG LYS A 8 7.685 4.420 6.046 1.00 0.00 C ATOM 133 CD LYS A 8 7.395 3.089 6.744 1.00 0.00 C ATOM 134 CE LYS A 8 7.684 3.222 8.241 1.00 0.00 C ATOM 135 NZ LYS A 8 8.309 1.926 8.628 1.00 0.00 N ATOM 0 H LYS A 8 7.497 3.598 1.835 1.00 0.00 H new ATOM 0 HA LYS A 8 8.956 5.343 3.741 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.458 5.207 4.445 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.596 3.461 4.439 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.758 4.612 6.042 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.217 5.237 6.594 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.355 2.804 6.588 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.010 2.299 6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.353 4.059 8.441 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.769 3.403 8.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.537 1.940 9.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.646 1.149 8.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.181 1.784 8.080 1.00 0.00 H new ATOM 149 N GLY A 9 9.398 2.470 2.720 1.00 0.00 N ATOM 150 CA GLY A 9 10.233 1.247 2.857 1.00 0.00 C ATOM 151 C GLY A 9 9.544 0.307 3.854 1.00 0.00 C ATOM 152 O GLY A 9 10.161 -0.585 4.406 1.00 0.00 O ATOM 0 H GLY A 9 9.004 2.628 1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.351 0.757 1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.232 1.506 3.207 1.00 0.00 H new ATOM 156 N ARG A 10 8.258 0.505 4.091 1.00 0.00 N ATOM 157 CA ARG A 10 7.528 -0.365 5.048 1.00 0.00 C ATOM 158 C ARG A 10 7.561 -1.809 4.553 1.00 0.00 C ATOM 159 O ARG A 10 7.417 -2.734 5.327 1.00 0.00 O ATOM 160 CB ARG A 10 6.076 0.193 5.106 1.00 0.00 C ATOM 161 CG ARG A 10 5.108 -0.865 5.662 1.00 0.00 C ATOM 162 CD ARG A 10 3.757 -0.217 5.984 1.00 0.00 C ATOM 163 NE ARG A 10 3.702 -0.159 7.477 1.00 0.00 N ATOM 164 CZ ARG A 10 3.548 -1.250 8.202 1.00 0.00 C ATOM 165 NH1 ARG A 10 3.422 -2.434 7.645 1.00 0.00 N ATOM 166 NH2 ARG A 10 3.519 -1.152 9.502 1.00 0.00 N ATOM 0 H ARG A 10 7.695 1.235 3.656 1.00 0.00 H new ATOM 0 HA ARG A 10 7.976 -0.363 6.042 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.048 1.084 5.734 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.758 0.496 4.109 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.973 -1.665 4.934 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.527 -1.318 6.560 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.683 0.779 5.547 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.932 -0.804 5.581 1.00 0.00 H new ATOM 0 HE ARG A 10 3.785 0.744 7.945 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.442 -2.525 6.629 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.304 -3.262 8.229 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.615 -0.239 9.947 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.400 -1.988 10.074 1.00 0.00 H new ATOM 180 N THR A 11 7.732 -2.006 3.267 1.00 0.00 N ATOM 181 CA THR A 11 7.742 -3.387 2.703 1.00 0.00 C ATOM 182 C THR A 11 6.344 -3.989 2.915 1.00 0.00 C ATOM 183 O THR A 11 5.789 -3.928 3.996 1.00 0.00 O ATOM 184 CB THR A 11 8.881 -4.155 3.439 1.00 0.00 C ATOM 185 OG1 THR A 11 9.921 -4.441 2.517 1.00 0.00 O ATOM 186 CG2 THR A 11 8.368 -5.465 4.032 1.00 0.00 C ATOM 0 H THR A 11 7.866 -1.262 2.582 1.00 0.00 H new ATOM 0 HA THR A 11 7.943 -3.432 1.633 1.00 0.00 H new ATOM 0 HB THR A 11 9.250 -3.528 4.251 1.00 0.00 H new ATOM 0 HG1 THR A 11 9.678 -5.226 1.983 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.184 -5.979 4.539 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.572 -5.254 4.747 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.980 -6.098 3.234 1.00 0.00 H new ATOM 194 N PHE A 12 5.762 -4.530 1.885 1.00 0.00 N ATOM 195 CA PHE A 12 4.391 -5.084 2.026 1.00 0.00 C ATOM 196 C PHE A 12 4.354 -6.557 1.626 1.00 0.00 C ATOM 197 O PHE A 12 4.627 -6.920 0.499 1.00 0.00 O ATOM 198 CB PHE A 12 3.549 -4.198 1.113 1.00 0.00 C ATOM 199 CG PHE A 12 3.481 -2.831 1.747 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.593 -1.974 1.705 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.313 -2.431 2.389 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.531 -0.714 2.316 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.248 -1.176 2.997 1.00 0.00 C ATOM 204 CZ PHE A 12 3.363 -0.318 2.961 1.00 0.00 C ATOM 0 H PHE A 12 6.174 -4.612 0.956 1.00 0.00 H new ATOM 0 HA PHE A 12 4.019 -5.072 3.051 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.994 -4.138 0.120 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.549 -4.614 0.990 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.496 -2.286 1.202 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.458 -3.090 2.417 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.385 -0.054 2.286 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.342 -0.864 3.495 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.312 0.651 3.435 1.00 0.00 H new ATOM 214 N SER A 13 4.027 -7.410 2.566 1.00 0.00 N ATOM 215 CA SER A 13 3.975 -8.882 2.285 1.00 0.00 C ATOM 216 C SER A 13 3.118 -9.169 1.050 1.00 0.00 C ATOM 217 O SER A 13 3.302 -10.169 0.379 1.00 0.00 O ATOM 218 CB SER A 13 3.340 -9.506 3.529 1.00 0.00 C ATOM 219 OG SER A 13 4.165 -9.243 4.657 1.00 0.00 O ATOM 0 H SER A 13 3.792 -7.149 3.524 1.00 0.00 H new ATOM 0 HA SER A 13 4.965 -9.289 2.081 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.343 -9.094 3.689 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.223 -10.581 3.392 1.00 0.00 H new ATOM 0 HG SER A 13 3.761 -9.640 5.457 1.00 0.00 H new ATOM 225 N ASN A 14 2.190 -8.299 0.743 1.00 0.00 N ATOM 226 CA ASN A 14 1.330 -8.520 -0.452 1.00 0.00 C ATOM 227 C ASN A 14 0.855 -7.191 -1.033 1.00 0.00 C ATOM 228 O ASN A 14 0.647 -6.229 -0.319 1.00 0.00 O ATOM 229 CB ASN A 14 0.148 -9.344 0.048 1.00 0.00 C ATOM 230 CG ASN A 14 0.546 -10.820 0.121 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.051 -11.372 -0.837 1.00 0.00 O ATOM 232 ND2 ASN A 14 0.337 -11.486 1.222 1.00 0.00 N ATOM 0 H ASN A 14 1.993 -7.447 1.269 1.00 0.00 H new ATOM 0 HA ASN A 14 1.871 -9.029 -1.250 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.164 -8.992 1.031 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.704 -9.219 -0.620 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.597 -12.471 1.280 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.087 -11.023 2.026 1.00 0.00 H new ATOM 239 N GLU A 15 0.674 -7.139 -2.330 1.00 0.00 N ATOM 240 CA GLU A 15 0.200 -5.876 -2.975 1.00 0.00 C ATOM 241 C GLU A 15 -1.151 -5.472 -2.391 1.00 0.00 C ATOM 242 O GLU A 15 -1.478 -4.304 -2.303 1.00 0.00 O ATOM 243 CB GLU A 15 0.073 -6.200 -4.465 1.00 0.00 C ATOM 244 CG GLU A 15 -0.225 -4.919 -5.244 1.00 0.00 C ATOM 245 CD GLU A 15 -0.132 -5.203 -6.744 1.00 0.00 C ATOM 246 OE1 GLU A 15 -0.664 -6.215 -7.170 1.00 0.00 O ATOM 247 OE2 GLU A 15 0.471 -4.404 -7.442 1.00 0.00 O ATOM 0 H GLU A 15 0.834 -7.917 -2.970 1.00 0.00 H new ATOM 0 HA GLU A 15 0.884 -5.044 -2.807 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.995 -6.653 -4.829 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.723 -6.927 -4.623 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.220 -4.551 -4.993 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.483 -4.138 -4.966 1.00 0.00 H new ATOM 254 N LYS A 16 -1.923 -6.438 -1.978 1.00 0.00 N ATOM 255 CA LYS A 16 -3.254 -6.142 -1.376 1.00 0.00 C ATOM 256 C LYS A 16 -3.077 -5.278 -0.126 1.00 0.00 C ATOM 257 O LYS A 16 -3.936 -4.488 0.220 1.00 0.00 O ATOM 258 CB LYS A 16 -3.851 -7.503 -1.008 1.00 0.00 C ATOM 259 CG LYS A 16 -5.326 -7.330 -0.629 1.00 0.00 C ATOM 260 CD LYS A 16 -6.212 -7.719 -1.816 1.00 0.00 C ATOM 261 CE LYS A 16 -7.650 -7.921 -1.334 1.00 0.00 C ATOM 262 NZ LYS A 16 -8.496 -7.674 -2.536 1.00 0.00 N ATOM 0 H LYS A 16 -1.687 -7.429 -2.032 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.902 -5.595 -2.060 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.759 -8.191 -1.848 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.300 -7.941 -0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.565 -7.951 0.235 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.519 -6.296 -0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.179 -6.941 -2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.840 -8.634 -2.277 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.799 -8.929 -0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.897 -7.230 -0.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.498 -7.794 -2.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.338 -6.705 -2.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.243 -8.351 -3.284 1.00 0.00 H new ATOM 276 N GLU A 17 -1.957 -5.412 0.542 1.00 0.00 N ATOM 277 CA GLU A 17 -1.702 -4.589 1.757 1.00 0.00 C ATOM 278 C GLU A 17 -1.305 -3.189 1.321 1.00 0.00 C ATOM 279 O GLU A 17 -1.919 -2.209 1.696 1.00 0.00 O ATOM 280 CB GLU A 17 -0.525 -5.267 2.465 1.00 0.00 C ATOM 281 CG GLU A 17 -0.811 -5.360 3.965 1.00 0.00 C ATOM 282 CD GLU A 17 -0.032 -6.534 4.562 1.00 0.00 C ATOM 283 OE1 GLU A 17 -0.239 -7.648 4.110 1.00 0.00 O ATOM 284 OE2 GLU A 17 0.760 -6.298 5.459 1.00 0.00 O ATOM 0 H GLU A 17 -1.208 -6.059 0.294 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.574 -4.514 2.407 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.365 -6.263 2.053 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.390 -4.700 2.294 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.525 -4.431 4.459 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.879 -5.495 4.135 1.00 0.00 H new ATOM 291 N LEU A 18 -0.275 -3.097 0.516 1.00 0.00 N ATOM 292 CA LEU A 18 0.178 -1.767 0.032 1.00 0.00 C ATOM 293 C LEU A 18 -0.957 -1.084 -0.726 1.00 0.00 C ATOM 294 O LEU A 18 -1.117 0.109 -0.644 1.00 0.00 O ATOM 295 CB LEU A 18 1.380 -2.040 -0.888 1.00 0.00 C ATOM 296 CG LEU A 18 1.946 -0.733 -1.496 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.106 -0.340 -2.714 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.956 0.424 -0.465 1.00 0.00 C ATOM 0 H LEU A 18 0.269 -3.890 0.176 1.00 0.00 H new ATOM 0 HA LEU A 18 0.462 -1.103 0.849 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.162 -2.547 -0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.078 -2.714 -1.690 1.00 0.00 H new ATOM 0 HG LEU A 18 2.979 -0.914 -1.794 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.500 0.580 -3.146 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.147 -1.137 -3.457 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.072 -0.183 -2.407 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.360 1.323 -0.931 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.939 0.617 -0.125 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.576 0.147 0.387 1.00 0.00 H new ATOM 310 N ARG A 19 -1.761 -1.835 -1.444 1.00 0.00 N ATOM 311 CA ARG A 19 -2.907 -1.213 -2.184 1.00 0.00 C ATOM 312 C ARG A 19 -3.814 -0.498 -1.181 1.00 0.00 C ATOM 313 O ARG A 19 -4.041 0.694 -1.267 1.00 0.00 O ATOM 314 CB ARG A 19 -3.654 -2.376 -2.833 1.00 0.00 C ATOM 315 CG ARG A 19 -3.191 -2.542 -4.282 1.00 0.00 C ATOM 316 CD ARG A 19 -4.180 -1.836 -5.213 1.00 0.00 C ATOM 317 NE ARG A 19 -3.500 -1.788 -6.546 1.00 0.00 N ATOM 318 CZ ARG A 19 -4.165 -1.488 -7.645 1.00 0.00 C ATOM 319 NH1 ARG A 19 -5.449 -1.215 -7.620 1.00 0.00 N ATOM 320 NH2 ARG A 19 -3.530 -1.459 -8.785 1.00 0.00 N ATOM 0 H ARG A 19 -1.674 -2.846 -1.549 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.581 -0.485 -2.927 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.471 -3.295 -2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.728 -2.193 -2.803 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.193 -2.122 -4.407 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.126 -3.600 -4.536 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.123 -2.380 -5.271 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.412 -0.834 -4.853 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.502 -1.991 -6.606 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.957 -1.232 -6.736 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.939 -0.986 -8.485 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.532 -1.667 -8.818 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.032 -1.229 -9.643 1.00 0.00 H new ATOM 334 N ASP A 20 -4.300 -1.224 -0.204 1.00 0.00 N ATOM 335 CA ASP A 20 -5.161 -0.603 0.850 1.00 0.00 C ATOM 336 C ASP A 20 -4.357 0.474 1.569 1.00 0.00 C ATOM 337 O ASP A 20 -4.855 1.543 1.864 1.00 0.00 O ATOM 338 CB ASP A 20 -5.516 -1.744 1.805 1.00 0.00 C ATOM 339 CG ASP A 20 -6.615 -2.607 1.184 1.00 0.00 C ATOM 340 OD1 ASP A 20 -6.585 -2.794 -0.021 1.00 0.00 O ATOM 341 OD2 ASP A 20 -7.469 -3.067 1.925 1.00 0.00 O ATOM 0 H ASP A 20 -4.136 -2.224 -0.091 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.059 -0.135 0.447 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.633 -2.351 2.007 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.852 -1.341 2.761 1.00 0.00 H new ATOM 346 N PHE A 21 -3.101 0.205 1.814 1.00 0.00 N ATOM 347 CA PHE A 21 -2.236 1.222 2.474 1.00 0.00 C ATOM 348 C PHE A 21 -2.117 2.441 1.546 1.00 0.00 C ATOM 349 O PHE A 21 -1.980 3.564 1.987 1.00 0.00 O ATOM 350 CB PHE A 21 -0.879 0.530 2.668 1.00 0.00 C ATOM 351 CG PHE A 21 -0.148 1.169 3.823 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.784 1.331 5.062 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.166 1.604 3.653 1.00 0.00 C ATOM 354 CE1 PHE A 21 -0.100 1.930 6.127 1.00 0.00 C ATOM 355 CE2 PHE A 21 1.852 2.201 4.718 1.00 0.00 C ATOM 356 CZ PHE A 21 1.218 2.365 5.955 1.00 0.00 C ATOM 0 H PHE A 21 -2.639 -0.675 1.585 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.630 1.574 3.427 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.025 -0.533 2.860 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.284 0.611 1.758 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.801 0.994 5.195 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.655 1.480 2.698 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.590 2.056 7.081 1.00 0.00 H new ATOM 0 HE2 PHE A 21 2.870 2.535 4.585 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.746 2.827 6.776 1.00 0.00 H new ATOM 366 N LEU A 22 -2.195 2.211 0.258 1.00 0.00 N ATOM 367 CA LEU A 22 -2.113 3.327 -0.737 1.00 0.00 C ATOM 368 C LEU A 22 -3.388 4.178 -0.679 1.00 0.00 C ATOM 369 O LEU A 22 -3.400 5.318 -1.104 1.00 0.00 O ATOM 370 CB LEU A 22 -1.999 2.637 -2.108 1.00 0.00 C ATOM 371 CG LEU A 22 -0.710 3.045 -2.837 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.536 2.830 -1.951 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.586 2.187 -4.103 1.00 0.00 C ATOM 0 H LEU A 22 -2.314 1.285 -0.152 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.270 3.990 -0.541 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.016 1.555 -1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.863 2.897 -2.720 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.764 4.106 -3.083 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.429 3.129 -2.500 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.447 3.432 -1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.613 1.777 -1.680 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.323 2.459 -4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.543 1.134 -3.826 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.450 2.358 -4.745 1.00 0.00 H new ATOM 385 N GLU A 23 -4.463 3.634 -0.164 1.00 0.00 N ATOM 386 CA GLU A 23 -5.724 4.425 -0.081 1.00 0.00 C ATOM 387 C GLU A 23 -5.522 5.565 0.912 1.00 0.00 C ATOM 388 O GLU A 23 -6.015 6.661 0.728 1.00 0.00 O ATOM 389 CB GLU A 23 -6.790 3.448 0.415 1.00 0.00 C ATOM 390 CG GLU A 23 -8.169 4.106 0.329 1.00 0.00 C ATOM 391 CD GLU A 23 -8.608 4.185 -1.135 1.00 0.00 C ATOM 392 OE1 GLU A 23 -8.074 5.019 -1.848 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.469 3.411 -1.516 1.00 0.00 O ATOM 0 H GLU A 23 -4.520 2.683 0.200 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.016 4.863 -1.036 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.772 2.538 -0.185 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.579 3.155 1.444 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.894 3.532 0.906 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.134 5.105 0.764 1.00 0.00 H new ATOM 400 N THR A 24 -4.777 5.308 1.954 1.00 0.00 N ATOM 401 CA THR A 24 -4.505 6.373 2.968 1.00 0.00 C ATOM 402 C THR A 24 -3.101 6.946 2.754 1.00 0.00 C ATOM 403 O THR A 24 -2.343 7.133 3.686 1.00 0.00 O ATOM 404 CB THR A 24 -4.618 5.683 4.334 1.00 0.00 C ATOM 405 OG1 THR A 24 -4.337 6.624 5.359 1.00 0.00 O ATOM 406 CG2 THR A 24 -3.626 4.519 4.425 1.00 0.00 C ATOM 0 H THR A 24 -4.344 4.405 2.149 1.00 0.00 H new ATOM 0 HA THR A 24 -5.204 7.206 2.891 1.00 0.00 H new ATOM 0 HB THR A 24 -5.629 5.295 4.454 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.490 7.076 5.165 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.717 4.039 5.399 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.843 3.794 3.641 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.611 4.895 4.300 1.00 0.00 H new ATOM 414 N PHE A 25 -2.761 7.218 1.522 1.00 0.00 N ATOM 415 CA PHE A 25 -1.407 7.776 1.207 1.00 0.00 C ATOM 416 C PHE A 25 -1.530 9.189 0.643 1.00 0.00 C ATOM 417 O PHE A 25 -0.671 10.027 0.838 1.00 0.00 O ATOM 418 CB PHE A 25 -0.831 6.822 0.147 1.00 0.00 C ATOM 419 CG PHE A 25 0.096 5.788 0.761 1.00 0.00 C ATOM 420 CD1 PHE A 25 0.003 5.431 2.113 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.055 5.181 -0.050 1.00 0.00 C ATOM 422 CE1 PHE A 25 0.870 4.474 2.643 1.00 0.00 C ATOM 423 CE2 PHE A 25 1.919 4.223 0.473 1.00 0.00 C ATOM 424 CZ PHE A 25 1.828 3.869 1.823 1.00 0.00 C ATOM 0 H PHE A 25 -3.366 7.078 0.713 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.772 7.846 2.090 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.647 6.317 -0.369 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.288 7.397 -0.603 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.739 5.896 2.745 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.128 5.456 -1.092 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.801 4.201 3.686 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.657 3.755 -0.161 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.498 3.128 2.233 1.00 0.00 H new ATOM 434 N THR A 26 -2.594 9.444 -0.056 1.00 0.00 N ATOM 435 CA THR A 26 -2.804 10.796 -0.653 1.00 0.00 C ATOM 436 C THR A 26 -4.260 11.238 -0.471 1.00 0.00 C ATOM 437 O THR A 26 -4.783 12.009 -1.254 1.00 0.00 O ATOM 438 CB THR A 26 -2.476 10.628 -2.137 1.00 0.00 C ATOM 439 OG1 THR A 26 -3.287 9.598 -2.686 1.00 0.00 O ATOM 440 CG2 THR A 26 -1.000 10.256 -2.295 1.00 0.00 C ATOM 0 H THR A 26 -3.337 8.771 -0.244 1.00 0.00 H new ATOM 0 HA THR A 26 -2.182 11.556 -0.181 1.00 0.00 H new ATOM 0 HB THR A 26 -2.672 11.563 -2.661 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.079 9.490 -3.638 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.766 10.136 -3.353 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.379 11.046 -1.873 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.803 9.320 -1.772 1.00 0.00 H new ATOM 448 N GLY A 27 -4.912 10.756 0.556 1.00 0.00 N ATOM 449 CA GLY A 27 -6.334 11.143 0.797 1.00 0.00 C ATOM 450 C GLY A 27 -7.208 10.630 -0.349 1.00 0.00 C ATOM 451 O GLY A 27 -8.086 11.322 -0.828 1.00 0.00 O ATOM 0 H GLY A 27 -4.519 10.109 1.240 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.679 10.728 1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.418 12.227 0.875 1.00 0.00 H new ATOM 455 N ARG A 28 -6.973 9.419 -0.790 1.00 0.00 N ATOM 456 CA ARG A 28 -7.790 8.852 -1.907 1.00 0.00 C ATOM 457 C ARG A 28 -9.187 8.480 -1.403 1.00 0.00 C ATOM 458 O ARG A 28 -9.273 7.637 -0.525 1.00 0.00 O ATOM 459 CB ARG A 28 -7.035 7.602 -2.365 1.00 0.00 C ATOM 460 CG ARG A 28 -5.730 8.006 -3.071 1.00 0.00 C ATOM 461 CD ARG A 28 -5.735 7.487 -4.515 1.00 0.00 C ATOM 462 NE ARG A 28 -5.077 8.562 -5.322 1.00 0.00 N ATOM 463 CZ ARG A 28 -4.670 8.343 -6.556 1.00 0.00 C ATOM 464 NH1 ARG A 28 -4.823 7.172 -7.134 1.00 0.00 N ATOM 465 NH2 ARG A 28 -4.101 9.311 -7.221 1.00 0.00 N ATOM 466 OXT ARG A 28 -10.146 9.043 -1.905 1.00 0.00 O ATOM 0 H ARG A 28 -6.251 8.798 -0.425 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.923 9.565 -2.721 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.813 6.967 -1.508 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.659 7.018 -3.042 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.624 9.091 -3.066 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.874 7.600 -2.532 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.192 6.545 -4.597 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.751 7.300 -4.863 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.941 9.484 -4.908 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.266 6.406 -6.626 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.499 7.029 -8.091 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.976 10.224 -6.785 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.782 9.154 -8.177 1.00 0.00 H new TER 480 ARG A 28