USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot -170:sc= 0.391 USER MOD Single : A 25 SER OG : rot 177:sc= 1.19 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0108 USER MOD ----------------------------------------------------------------- ATOM 37 N CYS A 4 7.669 5.695 -2.722 1.00 0.00 N ATOM 38 CA CYS A 4 6.175 5.612 -2.685 1.00 0.00 C ATOM 39 C CYS A 4 5.654 4.714 -3.818 1.00 0.00 C ATOM 40 O CYS A 4 6.337 4.469 -4.796 1.00 0.00 O ATOM 41 CB CYS A 4 5.703 7.063 -2.864 1.00 0.00 C ATOM 42 SG CYS A 4 4.231 7.133 -3.920 1.00 0.00 S ATOM 0 HA CYS A 4 5.804 5.174 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.480 7.501 -1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.502 7.659 -3.306 1.00 0.00 H new ATOM 47 N GLY A 5 4.442 4.231 -3.688 1.00 0.00 N ATOM 48 CA GLY A 5 3.852 3.357 -4.740 1.00 0.00 C ATOM 49 C GLY A 5 2.794 4.145 -5.518 1.00 0.00 C ATOM 50 O GLY A 5 3.106 5.079 -6.234 1.00 0.00 O ATOM 0 H GLY A 5 3.834 4.409 -2.889 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.631 3.006 -5.417 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.403 2.474 -4.286 1.00 0.00 H new ATOM 54 N GLY A 6 1.545 3.776 -5.379 1.00 0.00 N ATOM 55 CA GLY A 6 0.456 4.499 -6.103 1.00 0.00 C ATOM 56 C GLY A 6 -0.855 4.374 -5.313 1.00 0.00 C ATOM 57 O GLY A 6 -0.846 4.283 -4.101 1.00 0.00 O ATOM 0 H GLY A 6 1.232 3.002 -4.793 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.721 5.549 -6.225 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.331 4.084 -7.103 1.00 0.00 H new ATOM 61 N PHE A 7 -1.981 4.363 -5.990 1.00 0.00 N ATOM 62 CA PHE A 7 -3.291 4.238 -5.269 1.00 0.00 C ATOM 63 C PHE A 7 -3.679 2.764 -5.108 1.00 0.00 C ATOM 64 O PHE A 7 -4.248 2.372 -4.109 1.00 0.00 O ATOM 65 CB PHE A 7 -4.315 4.973 -6.143 1.00 0.00 C ATOM 66 CG PHE A 7 -5.426 5.511 -5.267 1.00 0.00 C ATOM 67 CD1 PHE A 7 -6.400 4.643 -4.755 1.00 0.00 C ATOM 68 CD2 PHE A 7 -5.479 6.877 -4.964 1.00 0.00 C ATOM 69 CE1 PHE A 7 -7.424 5.141 -3.941 1.00 0.00 C ATOM 70 CE2 PHE A 7 -6.503 7.374 -4.148 1.00 0.00 C ATOM 71 CZ PHE A 7 -7.476 6.507 -3.637 1.00 0.00 C ATOM 0 H PHE A 7 -2.050 4.435 -7.005 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.240 4.662 -4.266 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.832 5.789 -6.680 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.723 4.295 -6.893 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.360 3.589 -4.989 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.730 7.547 -5.360 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.174 4.471 -3.547 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.542 8.427 -3.913 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.266 6.891 -3.009 1.00 0.00 H new ATOM 81 N TRP A 8 -3.375 1.946 -6.083 1.00 0.00 N ATOM 82 CA TRP A 8 -3.717 0.493 -5.994 1.00 0.00 C ATOM 83 C TRP A 8 -2.526 -0.332 -6.504 1.00 0.00 C ATOM 84 O TRP A 8 -2.509 -0.800 -7.627 1.00 0.00 O ATOM 85 CB TRP A 8 -4.952 0.325 -6.893 1.00 0.00 C ATOM 86 CG TRP A 8 -5.409 -1.105 -6.905 1.00 0.00 C ATOM 87 CD1 TRP A 8 -5.019 -2.038 -7.807 1.00 0.00 C ATOM 88 CD2 TRP A 8 -6.344 -1.774 -6.008 1.00 0.00 C ATOM 89 NE1 TRP A 8 -5.647 -3.234 -7.515 1.00 0.00 N ATOM 90 CE2 TRP A 8 -6.475 -3.123 -6.416 1.00 0.00 C ATOM 91 CE3 TRP A 8 -7.082 -1.347 -4.889 1.00 0.00 C ATOM 92 CZ2 TRP A 8 -7.307 -4.014 -5.741 1.00 0.00 C ATOM 93 CZ3 TRP A 8 -7.921 -2.243 -4.208 1.00 0.00 C ATOM 94 CH2 TRP A 8 -8.034 -3.574 -4.634 1.00 0.00 C ATOM 0 H TRP A 8 -2.901 2.224 -6.943 1.00 0.00 H new ATOM 0 HA TRP A 8 -3.925 0.155 -4.979 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -5.758 0.966 -6.536 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -4.716 0.645 -7.908 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.329 -1.874 -8.622 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -5.515 -4.094 -8.047 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -7.003 -0.324 -4.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -7.389 -5.039 -6.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -8.483 -1.905 -3.350 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.683 -4.258 -4.106 1.00 0.00 H new ATOM 105 N TRP A 9 -1.517 -0.489 -5.684 1.00 0.00 N ATOM 106 CA TRP A 9 -0.307 -1.263 -6.109 1.00 0.00 C ATOM 107 C TRP A 9 -0.246 -2.596 -5.359 1.00 0.00 C ATOM 108 O TRP A 9 -0.959 -2.807 -4.400 1.00 0.00 O ATOM 109 CB TRP A 9 0.883 -0.369 -5.737 1.00 0.00 C ATOM 110 CG TRP A 9 1.054 0.713 -6.763 1.00 0.00 C ATOM 111 CD1 TRP A 9 0.045 1.333 -7.425 1.00 0.00 C ATOM 112 CD2 TRP A 9 2.287 1.316 -7.250 1.00 0.00 C ATOM 113 NE1 TRP A 9 0.583 2.270 -8.283 1.00 0.00 N ATOM 114 CE2 TRP A 9 1.957 2.301 -8.210 1.00 0.00 C ATOM 115 CE3 TRP A 9 3.646 1.108 -6.955 1.00 0.00 C ATOM 116 CZ2 TRP A 9 2.936 3.053 -8.852 1.00 0.00 C ATOM 117 CZ3 TRP A 9 4.637 1.865 -7.602 1.00 0.00 C ATOM 118 CH2 TRP A 9 4.282 2.838 -8.548 1.00 0.00 C ATOM 0 H TRP A 9 -1.478 -0.114 -4.736 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.315 -1.502 -7.172 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.723 0.073 -4.754 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.792 -0.967 -5.673 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.008 1.127 -7.301 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.029 2.867 -8.897 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.930 0.362 -6.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.657 3.799 -9.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.678 1.697 -7.370 1.00 0.00 H new ATOM 0 HH2 TRP A 9 5.048 3.419 -9.040 1.00 0.00 H new ATOM 129 N LYS A 10 0.593 -3.506 -5.790 1.00 0.00 N ATOM 130 CA LYS A 10 0.682 -4.826 -5.093 1.00 0.00 C ATOM 131 C LYS A 10 1.777 -4.805 -4.029 1.00 0.00 C ATOM 132 O LYS A 10 2.861 -4.296 -4.248 1.00 0.00 O ATOM 133 CB LYS A 10 1.036 -5.843 -6.180 1.00 0.00 C ATOM 134 CG LYS A 10 -0.241 -6.513 -6.691 1.00 0.00 C ATOM 135 CD LYS A 10 -0.227 -6.552 -8.221 1.00 0.00 C ATOM 136 CE LYS A 10 -1.438 -5.788 -8.766 1.00 0.00 C ATOM 137 NZ LYS A 10 -2.551 -6.781 -8.784 1.00 0.00 N ATOM 0 H LYS A 10 1.216 -3.393 -6.589 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.253 -5.070 -4.588 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.552 -5.347 -7.002 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.718 -6.594 -5.781 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.317 -7.525 -6.293 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.116 -5.966 -6.340 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.695 -6.109 -8.598 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.249 -7.585 -8.569 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.682 -4.934 -8.134 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.241 -5.399 -9.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.414 -6.328 -9.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.294 -7.579 -9.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.722 -7.129 -7.819 1.00 0.00 H new ATOM 151 N CYS A 11 1.504 -5.368 -2.880 1.00 0.00 N ATOM 152 CA CYS A 11 2.528 -5.398 -1.799 1.00 0.00 C ATOM 153 C CYS A 11 2.329 -6.633 -0.906 1.00 0.00 C ATOM 154 O CYS A 11 1.306 -7.291 -0.962 1.00 0.00 O ATOM 155 CB CYS A 11 2.313 -4.106 -1.005 1.00 0.00 C ATOM 156 SG CYS A 11 0.734 -4.179 -0.126 1.00 0.00 S ATOM 0 H CYS A 11 0.614 -5.808 -2.646 1.00 0.00 H new ATOM 0 HA CYS A 11 3.542 -5.462 -2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.128 -3.965 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.325 -3.249 -1.678 1.00 0.00 H new ATOM 161 N GLY A 12 3.298 -6.947 -0.080 1.00 0.00 N ATOM 162 CA GLY A 12 3.170 -8.132 0.821 1.00 0.00 C ATOM 163 C GLY A 12 2.698 -7.670 2.204 1.00 0.00 C ATOM 164 O GLY A 12 1.630 -7.105 2.345 1.00 0.00 O ATOM 0 H GLY A 12 4.174 -6.431 0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.461 -8.846 0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.128 -8.645 0.904 1.00 0.00 H new ATOM 168 N ARG A 13 3.492 -7.897 3.221 1.00 0.00 N ATOM 169 CA ARG A 13 3.102 -7.461 4.600 1.00 0.00 C ATOM 170 C ARG A 13 3.630 -6.043 4.875 1.00 0.00 C ATOM 171 O ARG A 13 4.067 -5.735 5.970 1.00 0.00 O ATOM 172 CB ARG A 13 3.759 -8.478 5.546 1.00 0.00 C ATOM 173 CG ARG A 13 2.695 -9.116 6.446 1.00 0.00 C ATOM 174 CD ARG A 13 2.111 -8.060 7.394 1.00 0.00 C ATOM 175 NE ARG A 13 2.787 -8.289 8.705 1.00 0.00 N ATOM 176 CZ ARG A 13 2.323 -7.722 9.787 1.00 0.00 C ATOM 177 NH1 ARG A 13 2.593 -6.467 10.035 1.00 0.00 N ATOM 178 NH2 ARG A 13 1.589 -8.411 10.622 1.00 0.00 N ATOM 0 H ARG A 13 4.395 -8.366 3.157 1.00 0.00 H new ATOM 0 HA ARG A 13 2.021 -7.429 4.732 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.269 -9.249 4.968 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.515 -7.984 6.156 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.902 -9.548 5.836 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.134 -9.931 7.022 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.301 -7.052 7.025 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.030 -8.168 7.485 1.00 0.00 H new ATOM 0 HE ARG A 13 3.611 -8.888 8.756 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.166 -5.930 9.384 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.231 -6.025 10.880 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.379 -9.390 10.428 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.226 -7.969 11.467 1.00 0.00 H new ATOM 192 N GLY A 14 3.594 -5.179 3.889 1.00 0.00 N ATOM 193 CA GLY A 14 4.097 -3.786 4.083 1.00 0.00 C ATOM 194 C GLY A 14 5.569 -3.705 3.666 1.00 0.00 C ATOM 195 O GLY A 14 6.355 -3.010 4.279 1.00 0.00 O ATOM 0 H GLY A 14 3.236 -5.381 2.955 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.503 -3.089 3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.988 -3.492 5.127 1.00 0.00 H new ATOM 199 N LYS A 15 5.949 -4.414 2.626 1.00 0.00 N ATOM 200 CA LYS A 15 7.374 -4.377 2.171 1.00 0.00 C ATOM 201 C LYS A 15 7.647 -3.115 1.334 1.00 0.00 C ATOM 202 O LYS A 15 8.525 -2.343 1.666 1.00 0.00 O ATOM 203 CB LYS A 15 7.575 -5.649 1.336 1.00 0.00 C ATOM 204 CG LYS A 15 8.832 -6.382 1.809 1.00 0.00 C ATOM 205 CD LYS A 15 9.420 -7.190 0.648 1.00 0.00 C ATOM 206 CE LYS A 15 10.938 -7.304 0.816 1.00 0.00 C ATOM 207 NZ LYS A 15 11.434 -7.833 -0.487 1.00 0.00 N ATOM 0 H LYS A 15 5.334 -5.014 2.076 1.00 0.00 H new ATOM 0 HA LYS A 15 8.066 -4.341 3.013 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.705 -6.299 1.431 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.667 -5.392 0.281 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.567 -5.666 2.176 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.589 -7.044 2.640 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.972 -8.183 0.620 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.184 -6.707 -0.300 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.383 -6.336 1.044 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.195 -7.974 1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.468 -7.938 -0.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.999 -8.759 -0.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.182 -7.172 -1.249 1.00 0.00 H new ATOM 221 N PRO A 16 6.884 -2.940 0.277 1.00 0.00 N ATOM 222 CA PRO A 16 7.059 -1.753 -0.598 1.00 0.00 C ATOM 223 C PRO A 16 6.465 -0.505 0.073 1.00 0.00 C ATOM 224 O PRO A 16 5.315 -0.510 0.473 1.00 0.00 O ATOM 225 CB PRO A 16 6.279 -2.117 -1.859 1.00 0.00 C ATOM 226 CG PRO A 16 5.257 -3.114 -1.413 1.00 0.00 C ATOM 227 CD PRO A 16 5.807 -3.815 -0.196 1.00 0.00 C ATOM 0 HA PRO A 16 8.104 -1.521 -0.804 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.807 -1.238 -2.297 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.935 -2.539 -2.620 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.315 -2.618 -1.177 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.049 -3.831 -2.207 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.039 -3.947 0.567 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.183 -4.807 -0.446 1.00 0.00 H new ATOM 235 N PRO A 17 7.273 0.525 0.179 1.00 0.00 N ATOM 236 CA PRO A 17 6.814 1.786 0.814 1.00 0.00 C ATOM 237 C PRO A 17 5.845 2.532 -0.110 1.00 0.00 C ATOM 238 O PRO A 17 6.216 2.987 -1.176 1.00 0.00 O ATOM 239 CB PRO A 17 8.101 2.582 1.008 1.00 0.00 C ATOM 240 CG PRO A 17 9.042 2.053 -0.025 1.00 0.00 C ATOM 241 CD PRO A 17 8.667 0.615 -0.275 1.00 0.00 C ATOM 0 HA PRO A 17 6.276 1.622 1.748 1.00 0.00 H new ATOM 0 HB2 PRO A 17 7.928 3.650 0.875 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.501 2.447 2.013 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.971 2.635 -0.944 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.073 2.127 0.320 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.760 0.356 -1.330 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.312 -0.067 0.279 1.00 0.00 H new ATOM 249 N CYS A 18 4.607 2.659 0.296 1.00 0.00 N ATOM 250 CA CYS A 18 3.607 3.379 -0.549 1.00 0.00 C ATOM 251 C CYS A 18 3.709 4.893 -0.314 1.00 0.00 C ATOM 252 O CYS A 18 4.529 5.355 0.459 1.00 0.00 O ATOM 253 CB CYS A 18 2.243 2.852 -0.095 1.00 0.00 C ATOM 254 SG CYS A 18 2.159 1.065 -0.362 1.00 0.00 S ATOM 0 H CYS A 18 4.245 2.295 1.177 1.00 0.00 H new ATOM 0 HA CYS A 18 3.770 3.211 -1.614 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.087 3.079 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.447 3.350 -0.649 1.00 0.00 H new ATOM 259 N CYS A 19 2.883 5.668 -0.972 1.00 0.00 N ATOM 260 CA CYS A 19 2.932 7.153 -0.783 1.00 0.00 C ATOM 261 C CYS A 19 2.366 7.532 0.591 1.00 0.00 C ATOM 262 O CYS A 19 1.625 6.776 1.192 1.00 0.00 O ATOM 263 CB CYS A 19 2.059 7.732 -1.903 1.00 0.00 C ATOM 264 SG CYS A 19 3.102 8.594 -3.101 1.00 0.00 S ATOM 0 H CYS A 19 2.178 5.338 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 19 3.951 7.538 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.505 6.933 -2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.323 8.419 -1.486 1.00 0.00 H new ATOM 269 N LYS A 20 2.713 8.693 1.093 1.00 0.00 N ATOM 270 CA LYS A 20 2.200 9.126 2.428 1.00 0.00 C ATOM 271 C LYS A 20 0.665 9.074 2.445 1.00 0.00 C ATOM 272 O LYS A 20 0.006 9.694 1.631 1.00 0.00 O ATOM 273 CB LYS A 20 2.699 10.565 2.612 1.00 0.00 C ATOM 274 CG LYS A 20 3.703 10.614 3.770 1.00 0.00 C ATOM 275 CD LYS A 20 4.914 11.464 3.370 1.00 0.00 C ATOM 276 CE LYS A 20 5.843 11.631 4.576 1.00 0.00 C ATOM 277 NZ LYS A 20 6.996 12.429 4.073 1.00 0.00 N ATOM 0 H LYS A 20 3.332 9.360 0.633 1.00 0.00 H new ATOM 0 HA LYS A 20 2.549 8.478 3.232 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.169 10.918 1.694 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.859 11.229 2.816 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.229 11.034 4.657 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.024 9.605 4.028 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.450 10.989 2.548 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.585 12.440 3.014 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.337 12.143 5.395 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.170 10.664 4.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.675 12.583 4.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.463 11.915 3.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.656 13.347 3.723 1.00 0.00 H new ATOM 291 N GLY A 21 0.097 8.325 3.358 1.00 0.00 N ATOM 292 CA GLY A 21 -1.392 8.210 3.427 1.00 0.00 C ATOM 293 C GLY A 21 -1.830 6.844 2.879 1.00 0.00 C ATOM 294 O GLY A 21 -2.864 6.321 3.250 1.00 0.00 O ATOM 0 H GLY A 21 0.603 7.786 4.061 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.728 8.324 4.458 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.856 9.010 2.850 1.00 0.00 H new ATOM 298 N TYR A 22 -1.043 6.260 2.005 1.00 0.00 N ATOM 299 CA TYR A 22 -1.396 4.925 1.431 1.00 0.00 C ATOM 300 C TYR A 22 -0.811 3.818 2.314 1.00 0.00 C ATOM 301 O TYR A 22 0.326 3.892 2.741 1.00 0.00 O ATOM 302 CB TYR A 22 -0.738 4.896 0.044 1.00 0.00 C ATOM 303 CG TYR A 22 -1.383 5.922 -0.863 1.00 0.00 C ATOM 304 CD1 TYR A 22 -0.967 7.260 -0.821 1.00 0.00 C ATOM 305 CD2 TYR A 22 -2.391 5.534 -1.752 1.00 0.00 C ATOM 306 CE1 TYR A 22 -1.561 8.206 -1.663 1.00 0.00 C ATOM 307 CE2 TYR A 22 -2.984 6.480 -2.594 1.00 0.00 C ATOM 308 CZ TYR A 22 -2.570 7.816 -2.551 1.00 0.00 C ATOM 309 OH TYR A 22 -3.156 8.748 -3.384 1.00 0.00 O ATOM 0 H TYR A 22 -0.167 6.655 1.664 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.473 4.769 1.372 1.00 0.00 H new ATOM 0 HB2 TYR A 22 0.329 5.100 0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.836 3.902 -0.392 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.187 7.561 -0.138 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.711 4.503 -1.788 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.241 9.237 -1.628 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.763 6.179 -3.279 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.939 8.351 -3.819 1.00 0.00 H new ATOM 319 N ALA A 23 -1.577 2.792 2.593 1.00 0.00 N ATOM 320 CA ALA A 23 -1.062 1.682 3.452 1.00 0.00 C ATOM 321 C ALA A 23 -1.162 0.345 2.711 1.00 0.00 C ATOM 322 O ALA A 23 -2.050 0.136 1.905 1.00 0.00 O ATOM 323 CB ALA A 23 -1.961 1.679 4.688 1.00 0.00 C ATOM 0 H ALA A 23 -2.535 2.676 2.263 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.013 1.821 3.714 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.643 0.888 5.367 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.888 2.642 5.193 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.994 1.505 4.386 1.00 0.00 H new ATOM 329 N CYS A 24 -0.255 -0.561 2.981 1.00 0.00 N ATOM 330 CA CYS A 24 -0.288 -1.887 2.293 1.00 0.00 C ATOM 331 C CYS A 24 -1.151 -2.871 3.082 1.00 0.00 C ATOM 332 O CYS A 24 -1.401 -2.694 4.261 1.00 0.00 O ATOM 333 CB CYS A 24 1.171 -2.353 2.255 1.00 0.00 C ATOM 334 SG CYS A 24 1.252 -4.111 1.825 1.00 0.00 S ATOM 0 H CYS A 24 0.507 -0.439 3.648 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.718 -1.823 1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.729 -1.766 1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.640 -2.186 3.225 1.00 0.00 H new ATOM 339 N SER A 25 -1.611 -3.906 2.431 1.00 0.00 N ATOM 340 CA SER A 25 -2.466 -4.914 3.119 1.00 0.00 C ATOM 341 C SER A 25 -2.056 -6.330 2.712 1.00 0.00 C ATOM 342 O SER A 25 -2.222 -6.727 1.575 1.00 0.00 O ATOM 343 CB SER A 25 -3.890 -4.609 2.650 1.00 0.00 C ATOM 344 OG SER A 25 -4.472 -3.643 3.516 1.00 0.00 O ATOM 0 H SER A 25 -1.429 -4.097 1.446 1.00 0.00 H new ATOM 0 HA SER A 25 -2.373 -4.861 4.204 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.876 -4.235 1.626 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.488 -5.520 2.648 1.00 0.00 H new ATOM 0 HG SER A 25 -5.364 -3.404 3.187 1.00 0.00 H new ATOM 350 N LYS A 26 -1.531 -7.097 3.636 1.00 0.00 N ATOM 351 CA LYS A 26 -1.124 -8.498 3.303 1.00 0.00 C ATOM 352 C LYS A 26 -2.373 -9.356 3.081 1.00 0.00 C ATOM 353 O LYS A 26 -2.421 -10.181 2.187 1.00 0.00 O ATOM 354 CB LYS A 26 -0.336 -8.995 4.517 1.00 0.00 C ATOM 355 CG LYS A 26 0.254 -10.378 4.219 1.00 0.00 C ATOM 356 CD LYS A 26 -0.149 -11.356 5.326 1.00 0.00 C ATOM 357 CE LYS A 26 -1.509 -11.976 4.993 1.00 0.00 C ATOM 358 NZ LYS A 26 -1.921 -12.702 6.230 1.00 0.00 N ATOM 0 H LYS A 26 -1.367 -6.815 4.603 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.526 -8.551 2.393 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.462 -8.293 4.757 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.988 -9.047 5.389 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.104 -10.737 3.254 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.340 -10.315 4.153 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.604 -12.138 5.426 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.199 -10.837 6.283 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.236 -11.210 4.725 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.435 -12.655 4.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.846 -13.153 6.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.214 -13.430 6.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.991 -12.030 7.020 1.00 0.00 H new ATOM 372 N THR A 27 -3.389 -9.153 3.886 1.00 0.00 N ATOM 373 CA THR A 27 -4.656 -9.936 3.731 1.00 0.00 C ATOM 374 C THR A 27 -5.275 -9.649 2.359 1.00 0.00 C ATOM 375 O THR A 27 -5.791 -10.534 1.703 1.00 0.00 O ATOM 376 CB THR A 27 -5.585 -9.445 4.854 1.00 0.00 C ATOM 377 OG1 THR A 27 -4.882 -9.442 6.091 1.00 0.00 O ATOM 378 CG2 THR A 27 -6.799 -10.371 4.959 1.00 0.00 C ATOM 0 H THR A 27 -3.395 -8.475 4.648 1.00 0.00 H new ATOM 0 HA THR A 27 -4.487 -11.011 3.795 1.00 0.00 H new ATOM 0 HB THR A 27 -5.920 -8.433 4.626 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.476 -9.127 6.804 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.456 -10.021 5.755 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.342 -10.368 4.014 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.465 -11.384 5.183 1.00 0.00 H new ATOM 386 N TRP A 28 -5.214 -8.416 1.924 1.00 0.00 N ATOM 387 CA TRP A 28 -5.784 -8.053 0.590 1.00 0.00 C ATOM 388 C TRP A 28 -4.774 -8.393 -0.511 1.00 0.00 C ATOM 389 O TRP A 28 -5.130 -8.904 -1.557 1.00 0.00 O ATOM 390 CB TRP A 28 -6.022 -6.537 0.641 1.00 0.00 C ATOM 391 CG TRP A 28 -6.975 -6.182 1.747 1.00 0.00 C ATOM 392 CD1 TRP A 28 -7.642 -7.064 2.532 1.00 0.00 C ATOM 393 CD2 TRP A 28 -7.374 -4.856 2.197 1.00 0.00 C ATOM 394 NE1 TRP A 28 -8.415 -6.361 3.437 1.00 0.00 N ATOM 395 CE2 TRP A 28 -8.287 -4.997 3.267 1.00 0.00 C ATOM 396 CE3 TRP A 28 -7.034 -3.556 1.783 1.00 0.00 C ATOM 397 CZ2 TRP A 28 -8.842 -3.889 3.906 1.00 0.00 C ATOM 398 CZ3 TRP A 28 -7.592 -2.438 2.423 1.00 0.00 C ATOM 399 CH2 TRP A 28 -8.493 -2.605 3.483 1.00 0.00 C ATOM 0 H TRP A 28 -4.792 -7.642 2.437 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.704 -8.596 0.375 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.074 -6.021 0.792 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -6.422 -6.195 -0.313 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.579 -8.140 2.462 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.007 -6.797 4.144 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.339 -3.417 0.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -9.537 -4.023 4.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.325 -1.444 2.097 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -8.917 -1.741 3.973 1.00 0.00 H new ATOM 410 N GLY A 29 -3.516 -8.110 -0.274 1.00 0.00 N ATOM 411 CA GLY A 29 -2.463 -8.411 -1.288 1.00 0.00 C ATOM 412 C GLY A 29 -2.101 -7.143 -2.078 1.00 0.00 C ATOM 413 O GLY A 29 -1.469 -7.224 -3.116 1.00 0.00 O ATOM 0 H GLY A 29 -3.173 -7.680 0.585 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.575 -8.805 -0.793 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.817 -9.184 -1.971 1.00 0.00 H new ATOM 417 N TRP A 30 -2.484 -5.976 -1.607 1.00 0.00 N ATOM 418 CA TRP A 30 -2.141 -4.725 -2.356 1.00 0.00 C ATOM 419 C TRP A 30 -2.020 -3.527 -1.399 1.00 0.00 C ATOM 420 O TRP A 30 -2.198 -3.654 -0.204 1.00 0.00 O ATOM 421 CB TRP A 30 -3.281 -4.525 -3.371 1.00 0.00 C ATOM 422 CG TRP A 30 -4.533 -4.070 -2.680 1.00 0.00 C ATOM 423 CD1 TRP A 30 -4.716 -2.846 -2.132 1.00 0.00 C ATOM 424 CD2 TRP A 30 -5.774 -4.802 -2.469 1.00 0.00 C ATOM 425 NE1 TRP A 30 -5.982 -2.786 -1.587 1.00 0.00 N ATOM 426 CE2 TRP A 30 -6.677 -3.966 -1.770 1.00 0.00 C ATOM 427 CE3 TRP A 30 -6.201 -6.098 -2.810 1.00 0.00 C ATOM 428 CZ2 TRP A 30 -7.955 -4.399 -1.421 1.00 0.00 C ATOM 429 CZ3 TRP A 30 -7.488 -6.538 -2.460 1.00 0.00 C ATOM 430 CH2 TRP A 30 -8.363 -5.689 -1.767 1.00 0.00 C ATOM 0 H TRP A 30 -3.013 -5.838 -0.746 1.00 0.00 H new ATOM 0 HA TRP A 30 -1.176 -4.805 -2.857 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.984 -3.789 -4.118 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.471 -5.459 -3.901 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.990 -2.047 -2.123 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.359 -1.969 -1.107 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.535 -6.759 -3.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -8.625 -3.742 -0.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.806 -7.535 -2.726 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -9.352 -6.033 -1.501 1.00 0.00 H new ATOM 441 N CYS A 31 -1.723 -2.366 -1.930 1.00 0.00 N ATOM 442 CA CYS A 31 -1.588 -1.149 -1.072 1.00 0.00 C ATOM 443 C CYS A 31 -2.487 -0.027 -1.600 1.00 0.00 C ATOM 444 O CYS A 31 -2.432 0.336 -2.760 1.00 0.00 O ATOM 445 CB CYS A 31 -0.114 -0.744 -1.179 1.00 0.00 C ATOM 446 SG CYS A 31 0.219 0.620 -0.040 1.00 0.00 S ATOM 0 H CYS A 31 -1.568 -2.209 -2.926 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.885 -1.340 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.526 -1.594 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.119 -0.444 -2.201 1.00 0.00 H new ATOM 451 N ALA A 32 -3.311 0.529 -0.747 1.00 0.00 N ATOM 452 CA ALA A 32 -4.217 1.637 -1.179 1.00 0.00 C ATOM 453 C ALA A 32 -4.454 2.604 -0.011 1.00 0.00 C ATOM 454 O ALA A 32 -4.013 2.367 1.097 1.00 0.00 O ATOM 455 CB ALA A 32 -5.519 0.947 -1.594 1.00 0.00 C ATOM 0 H ALA A 32 -3.395 0.262 0.234 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.799 2.226 -1.995 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.238 1.696 -1.925 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.318 0.251 -2.409 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.929 0.402 -0.744 1.00 0.00 H new ATOM 461 N VAL A 33 -5.145 3.695 -0.250 1.00 0.00 N ATOM 462 CA VAL A 33 -5.403 4.677 0.853 1.00 0.00 C ATOM 463 C VAL A 33 -6.209 4.017 1.980 1.00 0.00 C ATOM 464 O VAL A 33 -7.061 3.183 1.739 1.00 0.00 O ATOM 465 CB VAL A 33 -6.217 5.815 0.219 1.00 0.00 C ATOM 466 CG1 VAL A 33 -6.586 6.838 1.295 1.00 0.00 C ATOM 467 CG2 VAL A 33 -5.386 6.507 -0.860 1.00 0.00 C ATOM 0 H VAL A 33 -5.540 3.947 -1.156 1.00 0.00 H new ATOM 0 HA VAL A 33 -4.472 5.040 1.289 1.00 0.00 H new ATOM 0 HB VAL A 33 -7.122 5.401 -0.226 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.164 7.646 0.846 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.181 6.353 2.069 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.677 7.245 1.738 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.968 7.313 -1.306 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.480 6.917 -0.414 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.116 5.785 -1.630 1.00 0.00 H new