USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 234 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 Set 1.1: A 17 HIS : no HE2:sc= -1.76 K(o=-2.8,f=-7!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.34 X(o=-2.8,f=-3.1) USER MOD Set 1.3: A 22 SER OG : rot 56:sc= 1.29 USER MOD Single : A 1 TYR N :NH3+ 172:sc= 0.38 (180deg=0.295) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -1.21 X(o=-1.2,f=-1.5) USER MOD Single : A 6 HIS : no HD1:sc= -0.0194 X(o=-0.019,f=-0.19) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= -0.347 (180deg=-0.348) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 160:sc= -1.89 USER MOD Single : A 25 GLN : amide:sc= -2.78! C(o=-2.8!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.162 0.066 -0.053 1.00 22.42 N ATOM 2 CA TYR A 1 2.726 -0.176 -1.423 1.00 33.31 C ATOM 3 C TYR A 1 2.354 1.131 -2.115 1.00 43.52 C ATOM 4 O TYR A 1 1.183 1.509 -2.168 1.00 24.42 O ATOM 5 CB TYR A 1 1.531 -1.132 -1.439 1.00 4.23 C ATOM 6 CG TYR A 1 1.899 -2.566 -1.130 1.00 41.34 C ATOM 7 CD1 TYR A 1 2.267 -2.948 0.154 1.00 71.21 C ATOM 8 CD2 TYR A 1 1.880 -3.538 -2.123 1.00 14.41 C ATOM 9 CE1 TYR A 1 2.604 -4.257 0.440 1.00 3.13 C ATOM 10 CE2 TYR A 1 2.214 -4.849 -1.845 1.00 50.13 C ATOM 11 CZ TYR A 1 2.576 -5.204 -0.562 1.00 52.54 C ATOM 12 OH TYR A 1 2.911 -6.508 -0.282 1.00 70.42 O ATOM 0 H1 TYR A 1 3.280 -0.842 0.439 1.00 22.42 H new ATOM 0 H2 TYR A 1 4.069 0.575 -0.062 1.00 22.42 H new ATOM 0 H3 TYR A 1 2.449 0.638 0.442 1.00 22.42 H new ATOM 0 HA TYR A 1 3.555 -0.631 -1.966 1.00 33.31 H new ATOM 0 HB2 TYR A 1 0.793 -0.790 -0.713 1.00 4.23 H new ATOM 0 HB3 TYR A 1 1.056 -1.091 -2.419 1.00 4.23 H new ATOM 0 HD1 TYR A 1 2.290 -2.209 0.942 1.00 71.21 H new ATOM 0 HD2 TYR A 1 1.599 -3.264 -3.129 1.00 14.41 H new ATOM 0 HE1 TYR A 1 2.888 -4.537 1.444 1.00 3.13 H new ATOM 0 HE2 TYR A 1 2.192 -5.592 -2.628 1.00 50.13 H new ATOM 0 HH TYR A 1 2.839 -7.047 -1.097 1.00 70.42 H new ATOM 22 N TYR A 2 3.360 1.818 -2.646 1.00 12.53 N ATOM 23 CA TYR A 2 3.141 3.085 -3.334 1.00 11.21 C ATOM 24 C TYR A 2 3.133 2.889 -4.847 1.00 2.02 C ATOM 25 O TYR A 2 2.358 3.523 -5.563 1.00 54.00 O ATOM 26 CB TYR A 2 4.222 4.095 -2.945 1.00 24.53 C ATOM 27 CG TYR A 2 5.428 3.466 -2.283 1.00 35.32 C ATOM 28 CD1 TYR A 2 5.606 3.539 -0.907 1.00 35.54 C ATOM 29 CD2 TYR A 2 6.389 2.800 -3.033 1.00 74.31 C ATOM 30 CE1 TYR A 2 6.705 2.966 -0.297 1.00 44.13 C ATOM 31 CE2 TYR A 2 7.491 2.223 -2.432 1.00 53.12 C ATOM 32 CZ TYR A 2 7.645 2.309 -1.064 1.00 52.13 C ATOM 33 OH TYR A 2 8.742 1.737 -0.462 1.00 41.31 O ATOM 0 H TYR A 2 4.335 1.519 -2.613 1.00 12.53 H new ATOM 0 HA TYR A 2 2.168 3.470 -3.030 1.00 11.21 H new ATOM 0 HB2 TYR A 2 4.546 4.630 -3.838 1.00 24.53 H new ATOM 0 HB3 TYR A 2 3.791 4.834 -2.269 1.00 24.53 H new ATOM 0 HD1 TYR A 2 4.872 4.053 -0.304 1.00 35.54 H new ATOM 0 HD2 TYR A 2 6.273 2.732 -4.105 1.00 74.31 H new ATOM 0 HE1 TYR A 2 6.828 3.032 0.774 1.00 44.13 H new ATOM 0 HE2 TYR A 2 8.228 1.707 -3.030 1.00 53.12 H new ATOM 0 HH TYR A 2 9.305 1.313 -1.143 1.00 41.31 H new ATOM 43 N HIS A 3 4.002 2.005 -5.327 1.00 5.22 N ATOM 44 CA HIS A 3 4.096 1.723 -6.755 1.00 2.02 C ATOM 45 C HIS A 3 2.722 1.410 -7.338 1.00 55.42 C ATOM 46 O HIS A 3 2.496 1.562 -8.539 1.00 44.30 O ATOM 47 CB HIS A 3 5.047 0.552 -7.003 1.00 60.23 C ATOM 48 CG HIS A 3 4.430 -0.787 -6.740 1.00 74.22 C ATOM 49 ND1 HIS A 3 3.725 -1.078 -5.591 1.00 73.23 N ATOM 50 CD2 HIS A 3 4.413 -1.916 -7.486 1.00 72.43 C ATOM 51 CE1 HIS A 3 3.303 -2.329 -5.641 1.00 54.04 C ATOM 52 NE2 HIS A 3 3.706 -2.860 -6.781 1.00 45.24 N ATOM 0 H HIS A 3 4.651 1.472 -4.748 1.00 5.22 H new ATOM 0 HA HIS A 3 4.488 2.611 -7.251 1.00 2.02 H new ATOM 0 HB2 HIS A 3 5.392 0.587 -8.036 1.00 60.23 H new ATOM 0 HB3 HIS A 3 5.926 0.668 -6.369 1.00 60.23 H new ATOM 0 HD2 HIS A 3 4.870 -2.050 -8.455 1.00 72.43 H new ATOM 0 HE1 HIS A 3 2.726 -2.832 -4.879 1.00 54.04 H new ATOM 0 HE2 HIS A 3 3.522 -3.815 -7.088 1.00 45.24 H new ATOM 60 N PHE A 4 1.806 0.972 -6.481 1.00 11.35 N ATOM 61 CA PHE A 4 0.454 0.636 -6.911 1.00 53.42 C ATOM 62 C PHE A 4 -0.227 1.841 -7.554 1.00 52.03 C ATOM 63 O PHE A 4 -1.241 1.702 -8.239 1.00 1.02 O ATOM 64 CB PHE A 4 -0.375 0.142 -5.724 1.00 24.05 C ATOM 65 CG PHE A 4 -1.235 -1.047 -6.046 1.00 4.52 C ATOM 66 CD1 PHE A 4 -2.616 -0.946 -6.021 1.00 52.30 C ATOM 67 CD2 PHE A 4 -0.661 -2.265 -6.373 1.00 12.20 C ATOM 68 CE1 PHE A 4 -3.411 -2.037 -6.317 1.00 64.35 C ATOM 69 CE2 PHE A 4 -1.450 -3.360 -6.671 1.00 14.43 C ATOM 70 CZ PHE A 4 -2.827 -3.246 -6.642 1.00 23.23 C ATOM 0 H PHE A 4 1.976 0.841 -5.484 1.00 11.35 H new ATOM 0 HA PHE A 4 0.523 -0.160 -7.653 1.00 53.42 H new ATOM 0 HB2 PHE A 4 0.296 -0.116 -4.905 1.00 24.05 H new ATOM 0 HB3 PHE A 4 -1.010 0.955 -5.371 1.00 24.05 H new ATOM 0 HD1 PHE A 4 -3.077 -0.003 -5.767 1.00 52.30 H new ATOM 0 HD2 PHE A 4 0.415 -2.360 -6.395 1.00 12.20 H new ATOM 0 HE1 PHE A 4 -4.487 -1.945 -6.294 1.00 64.35 H new ATOM 0 HE2 PHE A 4 -0.991 -4.304 -6.926 1.00 14.43 H new ATOM 0 HZ PHE A 4 -3.445 -4.101 -6.873 1.00 23.23 H new ATOM 80 N TRP A 5 0.337 3.022 -7.328 1.00 72.14 N ATOM 81 CA TRP A 5 -0.216 4.252 -7.885 1.00 23.41 C ATOM 82 C TRP A 5 -0.095 4.264 -9.405 1.00 24.13 C ATOM 83 O TRP A 5 -0.970 4.776 -10.103 1.00 12.11 O ATOM 84 CB TRP A 5 0.498 5.469 -7.294 1.00 72.32 C ATOM 85 CG TRP A 5 1.864 5.692 -7.867 1.00 45.25 C ATOM 86 CD1 TRP A 5 2.843 4.756 -8.043 1.00 73.43 C ATOM 87 CD2 TRP A 5 2.404 6.932 -8.338 1.00 2.11 C ATOM 88 NE1 TRP A 5 3.958 5.339 -8.595 1.00 21.42 N ATOM 89 CE2 TRP A 5 3.714 6.673 -8.786 1.00 23.20 C ATOM 90 CE3 TRP A 5 1.908 8.235 -8.426 1.00 52.34 C ATOM 91 CZ2 TRP A 5 4.532 7.670 -9.312 1.00 74.42 C ATOM 92 CZ3 TRP A 5 2.720 9.224 -8.949 1.00 23.44 C ATOM 93 CH2 TRP A 5 4.020 8.937 -9.387 1.00 31.41 C ATOM 0 H TRP A 5 1.176 3.154 -6.763 1.00 72.14 H new ATOM 0 HA TRP A 5 -1.273 4.297 -7.624 1.00 23.41 H new ATOM 0 HB2 TRP A 5 -0.110 6.357 -7.466 1.00 72.32 H new ATOM 0 HB3 TRP A 5 0.581 5.344 -6.214 1.00 72.32 H new ATOM 0 HD1 TRP A 5 2.754 3.711 -7.786 1.00 73.43 H new ATOM 0 HE1 TRP A 5 4.827 4.856 -8.825 1.00 21.42 H new ATOM 0 HE3 TRP A 5 0.907 8.466 -8.091 1.00 52.34 H new ATOM 0 HZ2 TRP A 5 5.535 7.451 -9.649 1.00 74.42 H new ATOM 0 HZ3 TRP A 5 2.346 10.235 -9.021 1.00 23.44 H new ATOM 0 HH2 TRP A 5 4.630 9.731 -9.792 1.00 31.41 H new ATOM 104 N HIS A 6 0.995 3.697 -9.912 1.00 25.21 N ATOM 105 CA HIS A 6 1.230 3.642 -11.350 1.00 40.25 C ATOM 106 C HIS A 6 1.134 2.208 -11.862 1.00 44.25 C ATOM 107 O HIS A 6 0.608 1.960 -12.947 1.00 54.02 O ATOM 108 CB HIS A 6 2.602 4.226 -11.687 1.00 64.13 C ATOM 109 CG HIS A 6 2.585 5.160 -12.858 1.00 22.00 C ATOM 110 ND1 HIS A 6 1.790 6.286 -12.911 1.00 25.40 N ATOM 111 CD2 HIS A 6 3.273 5.131 -14.024 1.00 12.55 C ATOM 112 CE1 HIS A 6 1.989 6.908 -14.059 1.00 53.12 C ATOM 113 NE2 HIS A 6 2.884 6.228 -14.753 1.00 1.35 N ATOM 0 H HIS A 6 1.729 3.269 -9.348 1.00 25.21 H new ATOM 0 HA HIS A 6 0.460 4.237 -11.842 1.00 40.25 H new ATOM 0 HB2 HIS A 6 2.986 4.756 -10.815 1.00 64.13 H new ATOM 0 HB3 HIS A 6 3.294 3.410 -11.894 1.00 64.13 H new ATOM 0 HD2 HIS A 6 3.993 4.384 -14.325 1.00 12.55 H new ATOM 0 HE1 HIS A 6 1.502 7.818 -14.377 1.00 53.12 H new ATOM 0 HE2 HIS A 6 3.230 6.477 -15.680 1.00 1.35 H new ATOM 121 N ARG A 7 1.648 1.268 -11.075 1.00 53.43 N ATOM 122 CA ARG A 7 1.622 -0.140 -11.450 1.00 71.22 C ATOM 123 C ARG A 7 0.204 -0.699 -11.366 1.00 65.23 C ATOM 124 O ARG A 7 -0.387 -1.074 -12.378 1.00 1.11 O ATOM 125 CB ARG A 7 2.554 -0.948 -10.546 1.00 4.14 C ATOM 126 CG ARG A 7 3.974 -0.407 -10.496 1.00 12.44 C ATOM 127 CD ARG A 7 4.961 -1.373 -11.132 1.00 1.54 C ATOM 128 NE ARG A 7 5.924 -0.686 -11.989 1.00 14.11 N ATOM 129 CZ ARG A 7 6.922 -1.301 -12.613 1.00 21.24 C ATOM 130 NH1 ARG A 7 7.088 -2.609 -12.475 1.00 70.54 N ATOM 131 NH2 ARG A 7 7.757 -0.608 -13.376 1.00 10.41 N ATOM 0 H ARG A 7 2.087 1.457 -10.174 1.00 53.43 H new ATOM 0 HA ARG A 7 1.966 -0.222 -12.481 1.00 71.22 H new ATOM 0 HB2 ARG A 7 2.144 -0.963 -9.536 1.00 4.14 H new ATOM 0 HB3 ARG A 7 2.580 -1.980 -10.895 1.00 4.14 H new ATOM 0 HG2 ARG A 7 4.018 0.552 -11.013 1.00 12.44 H new ATOM 0 HG3 ARG A 7 4.259 -0.224 -9.460 1.00 12.44 H new ATOM 0 HD2 ARG A 7 5.493 -1.915 -10.350 1.00 1.54 H new ATOM 0 HD3 ARG A 7 4.417 -2.113 -11.719 1.00 1.54 H new ATOM 0 HE ARG A 7 5.824 0.321 -12.115 1.00 14.11 H new ATOM 0 HH11 ARG A 7 6.448 -3.145 -11.889 1.00 70.54 H new ATOM 0 HH12 ARG A 7 7.855 -3.079 -12.955 1.00 70.54 H new ATOM 0 HH21 ARG A 7 7.633 0.399 -13.484 1.00 10.41 H new ATOM 0 HH22 ARG A 7 8.523 -1.082 -13.855 1.00 10.41 H new ATOM 145 N GLY A 8 -0.334 -0.752 -10.152 1.00 35.41 N ATOM 146 CA GLY A 8 -1.677 -1.267 -9.958 1.00 73.42 C ATOM 147 C GLY A 8 -2.711 -0.513 -10.771 1.00 5.41 C ATOM 148 O GLY A 8 -3.806 -1.016 -11.017 1.00 74.52 O ATOM 0 H GLY A 8 0.136 -0.448 -9.299 1.00 35.41 H new ATOM 0 HA2 GLY A 8 -1.702 -2.321 -10.233 1.00 73.42 H new ATOM 0 HA3 GLY A 8 -1.936 -1.207 -8.901 1.00 73.42 H new ATOM 152 N VAL A 9 -2.362 0.701 -11.188 1.00 34.33 N ATOM 153 CA VAL A 9 -3.268 1.527 -11.977 1.00 10.12 C ATOM 154 C VAL A 9 -3.057 1.302 -13.470 1.00 35.42 C ATOM 155 O VAL A 9 -3.876 1.713 -14.293 1.00 61.32 O ATOM 156 CB VAL A 9 -3.080 3.023 -11.663 1.00 43.21 C ATOM 157 CG1 VAL A 9 -4.087 3.862 -12.435 1.00 35.34 C ATOM 158 CG2 VAL A 9 -3.200 3.273 -10.167 1.00 71.23 C ATOM 0 H VAL A 9 -1.459 1.133 -10.992 1.00 34.33 H new ATOM 0 HA VAL A 9 -4.282 1.231 -11.708 1.00 10.12 H new ATOM 0 HB VAL A 9 -2.080 3.319 -11.978 1.00 43.21 H new ATOM 0 HG11 VAL A 9 -3.939 4.916 -12.200 1.00 35.34 H new ATOM 0 HG12 VAL A 9 -3.947 3.705 -13.505 1.00 35.34 H new ATOM 0 HG13 VAL A 9 -5.098 3.567 -12.154 1.00 35.34 H new ATOM 0 HG21 VAL A 9 -3.064 4.335 -9.964 1.00 71.23 H new ATOM 0 HG22 VAL A 9 -4.186 2.961 -9.824 1.00 71.23 H new ATOM 0 HG23 VAL A 9 -2.435 2.702 -9.640 1.00 71.23 H new ATOM 168 N THR A 10 -1.954 0.645 -13.814 1.00 20.22 N ATOM 169 CA THR A 10 -1.635 0.365 -15.208 1.00 24.41 C ATOM 170 C THR A 10 -2.806 -0.306 -15.916 1.00 62.52 C ATOM 171 O THR A 10 -2.902 -0.277 -17.143 1.00 73.33 O ATOM 172 CB THR A 10 -0.391 -0.537 -15.329 1.00 53.32 C ATOM 173 OG1 THR A 10 0.171 -0.421 -16.641 1.00 22.40 O ATOM 174 CG2 THR A 10 -0.747 -1.989 -15.050 1.00 62.32 C ATOM 0 H THR A 10 -1.266 0.297 -13.146 1.00 20.22 H new ATOM 0 HA THR A 10 -1.428 1.324 -15.684 1.00 24.41 H new ATOM 0 HB THR A 10 0.341 -0.211 -14.590 1.00 53.32 H new ATOM 0 HG1 THR A 10 0.962 -0.996 -16.710 1.00 22.40 H new ATOM 0 HG21 THR A 10 0.146 -2.607 -15.141 1.00 62.32 H new ATOM 0 HG22 THR A 10 -1.148 -2.078 -14.040 1.00 62.32 H new ATOM 0 HG23 THR A 10 -1.495 -2.325 -15.768 1.00 62.32 H new ATOM 182 N LYS A 11 -3.695 -0.911 -15.136 1.00 14.31 N ATOM 183 CA LYS A 11 -4.863 -1.588 -15.688 1.00 23.13 C ATOM 184 C LYS A 11 -5.620 -0.674 -16.645 1.00 52.04 C ATOM 185 O LYS A 11 -6.086 -1.111 -17.698 1.00 23.11 O ATOM 186 CB LYS A 11 -5.792 -2.047 -14.561 1.00 42.53 C ATOM 187 CG LYS A 11 -7.177 -1.426 -14.625 1.00 3.14 C ATOM 188 CD LYS A 11 -8.067 -1.934 -13.503 1.00 73.23 C ATOM 189 CE LYS A 11 -9.348 -1.120 -13.396 1.00 64.10 C ATOM 190 NZ LYS A 11 -10.451 -1.714 -14.200 1.00 54.11 N ATOM 0 H LYS A 11 -3.629 -0.947 -14.119 1.00 14.31 H new ATOM 0 HA LYS A 11 -4.518 -2.460 -16.244 1.00 23.13 H new ATOM 0 HB2 LYS A 11 -5.887 -3.132 -14.599 1.00 42.53 H new ATOM 0 HB3 LYS A 11 -5.336 -1.800 -13.602 1.00 42.53 H new ATOM 0 HG2 LYS A 11 -7.094 -0.341 -14.562 1.00 3.14 H new ATOM 0 HG3 LYS A 11 -7.636 -1.655 -15.587 1.00 3.14 H new ATOM 0 HD2 LYS A 11 -8.314 -2.981 -13.678 1.00 73.23 H new ATOM 0 HD3 LYS A 11 -7.525 -1.888 -12.558 1.00 73.23 H new ATOM 0 HE2 LYS A 11 -9.653 -1.058 -12.351 1.00 64.10 H new ATOM 0 HE3 LYS A 11 -9.160 -0.101 -13.734 1.00 64.10 H new ATOM 0 HZ1 LYS A 11 -11.274 -1.078 -14.183 1.00 54.11 H new ATOM 0 HZ2 LYS A 11 -10.134 -1.844 -15.182 1.00 54.11 H new ATOM 0 HZ3 LYS A 11 -10.717 -2.635 -13.797 1.00 54.11 H new ATOM 204 N ARG A 12 -5.738 0.597 -16.274 1.00 75.32 N ATOM 205 CA ARG A 12 -6.439 1.572 -17.101 1.00 11.02 C ATOM 206 C ARG A 12 -5.529 2.104 -18.204 1.00 22.31 C ATOM 207 O ARG A 12 -6.001 2.620 -19.217 1.00 4.12 O ATOM 208 CB ARG A 12 -6.946 2.731 -16.240 1.00 72.15 C ATOM 209 CG ARG A 12 -5.996 3.917 -16.195 1.00 33.53 C ATOM 210 CD ARG A 12 -6.043 4.616 -14.845 1.00 53.23 C ATOM 211 NE ARG A 12 -6.908 5.793 -14.869 1.00 32.34 N ATOM 212 CZ ARG A 12 -8.217 5.747 -14.646 1.00 51.04 C ATOM 213 NH1 ARG A 12 -8.809 4.590 -14.385 1.00 64.53 N ATOM 214 NH2 ARG A 12 -8.937 6.861 -14.685 1.00 0.03 N ATOM 0 H ARG A 12 -5.357 0.975 -15.407 1.00 75.32 H new ATOM 0 HA ARG A 12 -7.290 1.073 -17.565 1.00 11.02 H new ATOM 0 HB2 ARG A 12 -7.910 3.063 -16.624 1.00 72.15 H new ATOM 0 HB3 ARG A 12 -7.114 2.372 -15.225 1.00 72.15 H new ATOM 0 HG2 ARG A 12 -4.980 3.578 -16.396 1.00 33.53 H new ATOM 0 HG3 ARG A 12 -6.258 4.624 -16.982 1.00 33.53 H new ATOM 0 HD2 ARG A 12 -6.401 3.918 -14.088 1.00 53.23 H new ATOM 0 HD3 ARG A 12 -5.035 4.912 -14.555 1.00 53.23 H new ATOM 0 HE ARG A 12 -6.484 6.699 -15.068 1.00 32.34 H new ATOM 0 HH11 ARG A 12 -8.259 3.731 -14.355 1.00 64.53 H new ATOM 0 HH12 ARG A 12 -9.814 4.558 -14.214 1.00 64.53 H new ATOM 0 HH21 ARG A 12 -8.486 7.753 -14.886 1.00 0.03 H new ATOM 0 HH22 ARG A 12 -9.942 6.825 -14.514 1.00 0.03 H new ATOM 228 N SER A 13 -4.222 1.974 -17.999 1.00 42.13 N ATOM 229 CA SER A 13 -3.245 2.445 -18.974 1.00 51.31 C ATOM 230 C SER A 13 -2.996 1.390 -20.048 1.00 12.05 C ATOM 231 O SER A 13 -2.484 1.693 -21.126 1.00 4.12 O ATOM 232 CB SER A 13 -1.930 2.802 -18.279 1.00 21.45 C ATOM 233 OG SER A 13 -1.745 4.206 -18.225 1.00 34.43 O ATOM 0 H SER A 13 -3.815 1.547 -17.167 1.00 42.13 H new ATOM 0 HA SER A 13 -3.648 3.337 -19.453 1.00 51.31 H new ATOM 0 HB2 SER A 13 -1.926 2.393 -17.269 1.00 21.45 H new ATOM 0 HB3 SER A 13 -1.097 2.343 -18.812 1.00 21.45 H new ATOM 0 HG SER A 13 -0.898 4.407 -17.775 1.00 34.43 H new ATOM 239 N LEU A 14 -3.363 0.150 -19.745 1.00 23.43 N ATOM 240 CA LEU A 14 -3.180 -0.953 -20.683 1.00 0.34 C ATOM 241 C LEU A 14 -4.486 -1.281 -21.398 1.00 53.35 C ATOM 242 O LEU A 14 -4.483 -1.702 -22.555 1.00 51.11 O ATOM 243 CB LEU A 14 -2.662 -2.191 -19.950 1.00 21.43 C ATOM 244 CG LEU A 14 -3.586 -2.773 -18.879 1.00 63.10 C ATOM 245 CD1 LEU A 14 -4.552 -3.773 -19.494 1.00 73.11 C ATOM 246 CD2 LEU A 14 -2.773 -3.427 -17.771 1.00 43.30 C ATOM 0 H LEU A 14 -3.789 -0.117 -18.858 1.00 23.43 H new ATOM 0 HA LEU A 14 -2.446 -0.646 -21.428 1.00 0.34 H new ATOM 0 HB2 LEU A 14 -2.460 -2.967 -20.688 1.00 21.43 H new ATOM 0 HB3 LEU A 14 -1.710 -1.940 -19.483 1.00 21.43 H new ATOM 0 HG LEU A 14 -4.166 -1.958 -18.445 1.00 63.10 H new ATOM 0 HD11 LEU A 14 -5.201 -4.177 -18.717 1.00 73.11 H new ATOM 0 HD12 LEU A 14 -5.158 -3.275 -20.251 1.00 73.11 H new ATOM 0 HD13 LEU A 14 -3.990 -4.585 -19.955 1.00 73.11 H new ATOM 0 HD21 LEU A 14 -3.447 -3.836 -17.018 1.00 43.30 H new ATOM 0 HD22 LEU A 14 -2.167 -4.230 -18.190 1.00 43.30 H new ATOM 0 HD23 LEU A 14 -2.122 -2.684 -17.310 1.00 43.30 H new ATOM 258 N SER A 15 -5.602 -1.083 -20.704 1.00 1.45 N ATOM 259 CA SER A 15 -6.916 -1.359 -21.272 1.00 40.22 C ATOM 260 C SER A 15 -6.903 -1.170 -22.786 1.00 73.11 C ATOM 261 O SER A 15 -7.193 -2.088 -23.554 1.00 54.42 O ATOM 262 CB SER A 15 -7.970 -0.446 -20.642 1.00 22.31 C ATOM 263 OG SER A 15 -7.372 0.496 -19.768 1.00 70.32 O ATOM 0 H SER A 15 -5.622 -0.732 -19.746 1.00 1.45 H new ATOM 0 HA SER A 15 -7.168 -2.397 -21.054 1.00 40.22 H new ATOM 0 HB2 SER A 15 -8.518 0.077 -21.426 1.00 22.31 H new ATOM 0 HB3 SER A 15 -8.695 -1.047 -20.093 1.00 22.31 H new ATOM 0 HG SER A 15 -7.984 1.249 -19.631 1.00 70.32 H new ATOM 269 N PRO A 16 -6.559 0.049 -23.227 1.00 10.13 N ATOM 270 CA PRO A 16 -6.499 0.388 -24.652 1.00 13.24 C ATOM 271 C PRO A 16 -5.342 -0.303 -25.364 1.00 71.41 C ATOM 272 O PRO A 16 -4.490 0.351 -25.966 1.00 11.21 O ATOM 273 CB PRO A 16 -6.294 1.905 -24.647 1.00 15.11 C ATOM 274 CG PRO A 16 -5.645 2.196 -23.338 1.00 30.40 C ATOM 275 CD PRO A 16 -6.201 1.190 -22.368 1.00 0.33 C ATOM 0 HA PRO A 16 -7.393 0.066 -25.185 1.00 13.24 H new ATOM 0 HB2 PRO A 16 -5.666 2.222 -25.479 1.00 15.11 H new ATOM 0 HB3 PRO A 16 -7.243 2.433 -24.744 1.00 15.11 H new ATOM 0 HG2 PRO A 16 -4.561 2.109 -23.412 1.00 30.40 H new ATOM 0 HG3 PRO A 16 -5.862 3.213 -23.012 1.00 30.40 H new ATOM 0 HD2 PRO A 16 -5.465 0.910 -21.614 1.00 0.33 H new ATOM 0 HD3 PRO A 16 -7.069 1.581 -21.837 1.00 0.33 H new ATOM 283 N HIS A 17 -5.318 -1.631 -25.293 1.00 5.43 N ATOM 284 CA HIS A 17 -4.264 -2.411 -25.932 1.00 75.25 C ATOM 285 C HIS A 17 -4.836 -3.674 -26.570 1.00 25.31 C ATOM 286 O HIS A 17 -6.052 -3.828 -26.684 1.00 44.04 O ATOM 287 CB HIS A 17 -3.186 -2.783 -24.914 1.00 42.45 C ATOM 288 CG HIS A 17 -3.582 -3.904 -24.004 1.00 40.11 C ATOM 289 ND1 HIS A 17 -2.669 -4.749 -23.409 1.00 41.31 N ATOM 290 CD2 HIS A 17 -4.802 -4.316 -23.586 1.00 64.45 C ATOM 291 CE1 HIS A 17 -3.310 -5.633 -22.666 1.00 62.33 C ATOM 292 NE2 HIS A 17 -4.605 -5.392 -22.756 1.00 74.53 N ATOM 0 H HIS A 17 -6.016 -2.188 -24.800 1.00 5.43 H new ATOM 0 HA HIS A 17 -3.816 -1.799 -26.715 1.00 75.25 H new ATOM 0 HB2 HIS A 17 -2.277 -3.062 -25.446 1.00 42.45 H new ATOM 0 HB3 HIS A 17 -2.947 -1.905 -24.313 1.00 42.45 H new ATOM 0 HD1 HIS A 17 -1.657 -4.699 -23.525 1.00 41.31 H new ATOM 0 HD2 HIS A 17 -5.753 -3.880 -23.855 1.00 64.45 H new ATOM 0 HE1 HIS A 17 -2.853 -6.419 -22.084 1.00 62.33 H new ATOM 300 N ARG A 18 -3.950 -4.575 -26.984 1.00 10.24 N ATOM 301 CA ARG A 18 -4.366 -5.823 -27.611 1.00 72.23 C ATOM 302 C ARG A 18 -5.461 -6.504 -26.795 1.00 0.43 C ATOM 303 O ARG A 18 -5.212 -7.080 -25.735 1.00 53.53 O ATOM 304 CB ARG A 18 -3.170 -6.765 -27.765 1.00 53.35 C ATOM 305 CG ARG A 18 -2.407 -6.572 -29.065 1.00 41.45 C ATOM 306 CD ARG A 18 -0.978 -7.081 -28.954 1.00 14.05 C ATOM 307 NE ARG A 18 -0.551 -7.781 -30.162 1.00 22.44 N ATOM 308 CZ ARG A 18 -1.035 -8.960 -30.538 1.00 51.43 C ATOM 309 NH1 ARG A 18 -1.959 -9.565 -29.805 1.00 61.42 N ATOM 310 NH2 ARG A 18 -0.596 -9.534 -31.651 1.00 2.20 N ATOM 0 H ARG A 18 -2.940 -4.463 -26.896 1.00 10.24 H new ATOM 0 HA ARG A 18 -4.765 -5.588 -28.598 1.00 72.23 H new ATOM 0 HB2 ARG A 18 -2.489 -6.614 -26.928 1.00 53.35 H new ATOM 0 HB3 ARG A 18 -3.520 -7.796 -27.709 1.00 53.35 H new ATOM 0 HG2 ARG A 18 -2.920 -7.098 -29.870 1.00 41.45 H new ATOM 0 HG3 ARG A 18 -2.398 -5.515 -29.329 1.00 41.45 H new ATOM 0 HD2 ARG A 18 -0.308 -6.242 -28.765 1.00 14.05 H new ATOM 0 HD3 ARG A 18 -0.898 -7.752 -28.099 1.00 14.05 H new ATOM 0 HE ARG A 18 0.157 -7.341 -30.749 1.00 22.44 H new ATOM 0 HH11 ARG A 18 -2.300 -9.126 -28.950 1.00 61.42 H new ATOM 0 HH12 ARG A 18 -2.329 -10.470 -30.096 1.00 61.42 H new ATOM 0 HH21 ARG A 18 0.113 -9.070 -32.218 1.00 2.20 H new ATOM 0 HH22 ARG A 18 -0.968 -10.439 -31.939 1.00 2.20 H new ATOM 324 N PRO A 19 -6.703 -6.436 -27.297 1.00 63.54 N ATOM 325 CA PRO A 19 -7.860 -7.040 -26.631 1.00 33.41 C ATOM 326 C PRO A 19 -7.822 -8.564 -26.670 1.00 24.34 C ATOM 327 O PRO A 19 -8.707 -9.231 -26.133 1.00 3.21 O ATOM 328 CB PRO A 19 -9.049 -6.515 -27.439 1.00 51.13 C ATOM 329 CG PRO A 19 -8.488 -6.216 -28.787 1.00 14.23 C ATOM 330 CD PRO A 19 -7.072 -5.766 -28.555 1.00 72.24 C ATOM 0 HA PRO A 19 -7.900 -6.784 -25.572 1.00 33.41 H new ATOM 0 HB2 PRO A 19 -9.846 -7.256 -27.497 1.00 51.13 H new ATOM 0 HB3 PRO A 19 -9.476 -5.623 -26.981 1.00 51.13 H new ATOM 0 HG2 PRO A 19 -8.517 -7.098 -29.426 1.00 14.23 H new ATOM 0 HG3 PRO A 19 -9.067 -5.440 -29.288 1.00 14.23 H new ATOM 0 HD2 PRO A 19 -6.417 -6.061 -29.375 1.00 72.24 H new ATOM 0 HD3 PRO A 19 -7.004 -4.682 -28.468 1.00 72.24 H new ATOM 338 N ARG A 20 -6.791 -9.109 -27.307 1.00 62.41 N ATOM 339 CA ARG A 20 -6.638 -10.555 -27.416 1.00 61.20 C ATOM 340 C ARG A 20 -6.496 -11.192 -26.037 1.00 22.32 C ATOM 341 O ARG A 20 -7.359 -11.956 -25.602 1.00 64.23 O ATOM 342 CB ARG A 20 -5.419 -10.897 -28.275 1.00 74.25 C ATOM 343 CG ARG A 20 -4.763 -12.216 -27.903 1.00 64.54 C ATOM 344 CD ARG A 20 -5.748 -13.372 -27.986 1.00 3.01 C ATOM 345 NE ARG A 20 -5.927 -14.032 -26.695 1.00 45.14 N ATOM 346 CZ ARG A 20 -6.687 -15.107 -26.519 1.00 11.54 C ATOM 347 NH1 ARG A 20 -7.336 -15.640 -27.545 1.00 4.13 N ATOM 348 NH2 ARG A 20 -6.800 -15.650 -25.313 1.00 64.34 N ATOM 0 H ARG A 20 -6.049 -8.571 -27.755 1.00 62.41 H new ATOM 0 HA ARG A 20 -7.533 -10.955 -27.892 1.00 61.20 H new ATOM 0 HB2 ARG A 20 -5.721 -10.934 -29.322 1.00 74.25 H new ATOM 0 HB3 ARG A 20 -4.684 -10.097 -28.183 1.00 74.25 H new ATOM 0 HG2 ARG A 20 -3.921 -12.405 -28.569 1.00 64.54 H new ATOM 0 HG3 ARG A 20 -4.361 -12.151 -26.892 1.00 64.54 H new ATOM 0 HD2 ARG A 20 -6.710 -13.004 -28.341 1.00 3.01 H new ATOM 0 HD3 ARG A 20 -5.394 -14.098 -28.718 1.00 3.01 H new ATOM 0 HE ARG A 20 -5.442 -13.646 -25.885 1.00 45.14 H new ATOM 0 HH11 ARG A 20 -7.252 -15.224 -28.473 1.00 4.13 H new ATOM 0 HH12 ARG A 20 -7.919 -16.466 -27.407 1.00 4.13 H new ATOM 0 HH21 ARG A 20 -6.303 -15.242 -24.521 1.00 64.34 H new ATOM 0 HH22 ARG A 20 -7.384 -16.476 -25.178 1.00 64.34 H new ATOM 362 N HIS A 21 -5.401 -10.873 -25.353 1.00 74.41 N ATOM 363 CA HIS A 21 -5.146 -11.415 -24.023 1.00 12.52 C ATOM 364 C HIS A 21 -5.764 -10.526 -22.947 1.00 73.32 C ATOM 365 O HIS A 21 -5.870 -10.922 -21.787 1.00 22.55 O ATOM 366 CB HIS A 21 -3.642 -11.552 -23.785 1.00 11.21 C ATOM 367 CG HIS A 21 -2.916 -10.242 -23.772 1.00 22.04 C ATOM 368 ND1 HIS A 21 -1.694 -10.065 -23.158 1.00 22.33 N ATOM 369 CD2 HIS A 21 -3.245 -9.042 -24.303 1.00 51.44 C ATOM 370 CE1 HIS A 21 -1.304 -8.812 -23.311 1.00 22.42 C ATOM 371 NE2 HIS A 21 -2.227 -8.170 -24.003 1.00 73.21 N ATOM 0 H HIS A 21 -4.677 -10.243 -25.698 1.00 74.41 H new ATOM 0 HA HIS A 21 -5.607 -12.401 -23.965 1.00 12.52 H new ATOM 0 HB2 HIS A 21 -3.478 -12.059 -22.834 1.00 11.21 H new ATOM 0 HB3 HIS A 21 -3.216 -12.187 -24.562 1.00 11.21 H new ATOM 0 HD1 HIS A 21 -1.173 -10.789 -22.663 1.00 22.33 H new ATOM 0 HD2 HIS A 21 -4.142 -8.812 -24.859 1.00 51.44 H new ATOM 0 HE1 HIS A 21 -0.386 -8.385 -22.934 1.00 22.42 H new ATOM 379 N SER A 22 -6.171 -9.324 -23.341 1.00 44.42 N ATOM 380 CA SER A 22 -6.774 -8.378 -22.410 1.00 0.41 C ATOM 381 C SER A 22 -7.888 -9.042 -21.607 1.00 13.43 C ATOM 382 O SER A 22 -8.216 -8.607 -20.503 1.00 11.05 O ATOM 383 CB SER A 22 -7.326 -7.167 -23.165 1.00 71.35 C ATOM 384 OG SER A 22 -7.278 -6.000 -22.364 1.00 3.15 O ATOM 0 H SER A 22 -6.094 -8.982 -24.299 1.00 44.42 H new ATOM 0 HA SER A 22 -6.001 -8.044 -21.719 1.00 0.41 H new ATOM 0 HB2 SER A 22 -6.750 -7.010 -24.077 1.00 71.35 H new ATOM 0 HB3 SER A 22 -8.355 -7.362 -23.468 1.00 71.35 H new ATOM 0 HG SER A 22 -6.358 -5.847 -22.064 1.00 3.15 H new ATOM 390 N ARG A 23 -8.467 -10.097 -22.170 1.00 24.41 N ATOM 391 CA ARG A 23 -9.545 -10.822 -21.508 1.00 0.51 C ATOM 392 C ARG A 23 -9.020 -11.598 -20.304 1.00 64.10 C ATOM 393 O ARG A 23 -9.746 -11.831 -19.337 1.00 3.44 O ATOM 394 CB ARG A 23 -10.223 -11.779 -22.490 1.00 22.13 C ATOM 395 CG ARG A 23 -10.675 -11.111 -23.778 1.00 32.12 C ATOM 396 CD ARG A 23 -12.123 -11.445 -24.100 1.00 35.14 C ATOM 397 NE ARG A 23 -12.297 -12.854 -24.445 1.00 2.45 N ATOM 398 CZ ARG A 23 -13.481 -13.451 -24.521 1.00 24.34 C ATOM 399 NH1 ARG A 23 -14.590 -12.766 -24.278 1.00 24.42 N ATOM 400 NH2 ARG A 23 -13.557 -14.737 -24.841 1.00 2.24 N ATOM 0 H ARG A 23 -8.208 -10.469 -23.084 1.00 24.41 H new ATOM 0 HA ARG A 23 -10.277 -10.094 -21.157 1.00 0.51 H new ATOM 0 HB2 ARG A 23 -9.532 -12.587 -22.733 1.00 22.13 H new ATOM 0 HB3 ARG A 23 -11.086 -12.233 -22.004 1.00 22.13 H new ATOM 0 HG2 ARG A 23 -10.561 -10.031 -23.688 1.00 32.12 H new ATOM 0 HG3 ARG A 23 -10.035 -11.432 -24.600 1.00 32.12 H new ATOM 0 HD2 ARG A 23 -12.750 -11.202 -23.242 1.00 35.14 H new ATOM 0 HD3 ARG A 23 -12.462 -10.824 -24.929 1.00 35.14 H new ATOM 0 HE ARG A 23 -11.464 -13.410 -24.638 1.00 2.45 H new ATOM 0 HH11 ARG A 23 -14.535 -11.778 -24.032 1.00 24.42 H new ATOM 0 HH12 ARG A 23 -15.498 -13.227 -24.337 1.00 24.42 H new ATOM 0 HH21 ARG A 23 -12.706 -15.267 -25.029 1.00 2.24 H new ATOM 0 HH22 ARG A 23 -14.466 -15.195 -24.899 1.00 2.24 H new ATOM 414 N LEU A 24 -7.754 -11.997 -20.371 1.00 32.15 N ATOM 415 CA LEU A 24 -7.131 -12.748 -19.286 1.00 61.24 C ATOM 416 C LEU A 24 -6.306 -11.829 -18.391 1.00 63.24 C ATOM 417 O LEU A 24 -5.912 -12.211 -17.289 1.00 54.44 O ATOM 418 CB LEU A 24 -6.244 -13.858 -19.853 1.00 21.42 C ATOM 419 CG LEU A 24 -6.624 -14.379 -21.239 1.00 61.33 C ATOM 420 CD1 LEU A 24 -5.461 -15.135 -21.863 1.00 5.31 C ATOM 421 CD2 LEU A 24 -7.856 -15.268 -21.156 1.00 20.53 C ATOM 0 H LEU A 24 -7.140 -11.813 -21.164 1.00 32.15 H new ATOM 0 HA LEU A 24 -7.923 -13.195 -18.684 1.00 61.24 H new ATOM 0 HB2 LEU A 24 -5.218 -13.491 -19.894 1.00 21.42 H new ATOM 0 HB3 LEU A 24 -6.255 -14.696 -19.156 1.00 21.42 H new ATOM 0 HG LEU A 24 -6.859 -13.525 -21.874 1.00 61.33 H new ATOM 0 HD11 LEU A 24 -5.750 -15.498 -22.849 1.00 5.31 H new ATOM 0 HD12 LEU A 24 -4.604 -14.469 -21.959 1.00 5.31 H new ATOM 0 HD13 LEU A 24 -5.194 -15.980 -21.229 1.00 5.31 H new ATOM 0 HD21 LEU A 24 -8.112 -15.630 -22.152 1.00 20.53 H new ATOM 0 HD22 LEU A 24 -7.649 -16.117 -20.504 1.00 20.53 H new ATOM 0 HD23 LEU A 24 -8.691 -14.696 -20.752 1.00 20.53 H new ATOM 433 N GLN A 25 -6.050 -10.617 -18.873 1.00 24.05 N ATOM 434 CA GLN A 25 -5.272 -9.643 -18.115 1.00 35.43 C ATOM 435 C GLN A 25 -6.178 -8.799 -17.224 1.00 23.23 C ATOM 436 O GLN A 25 -5.820 -8.472 -16.092 1.00 54.30 O ATOM 437 CB GLN A 25 -4.484 -8.739 -19.063 1.00 62.14 C ATOM 438 CG GLN A 25 -4.772 -7.259 -18.873 1.00 54.32 C ATOM 439 CD GLN A 25 -4.233 -6.723 -17.562 1.00 1.13 C ATOM 440 OE1 GLN A 25 -3.086 -6.984 -17.196 1.00 15.42 O ATOM 441 NE2 GLN A 25 -5.059 -5.969 -16.846 1.00 4.43 N ATOM 0 H GLN A 25 -6.369 -10.286 -19.783 1.00 24.05 H new ATOM 0 HA GLN A 25 -4.573 -10.188 -17.480 1.00 35.43 H new ATOM 0 HB2 GLN A 25 -3.418 -8.915 -18.917 1.00 62.14 H new ATOM 0 HB3 GLN A 25 -4.715 -9.016 -20.092 1.00 62.14 H new ATOM 0 HG2 GLN A 25 -4.333 -6.699 -19.698 1.00 54.32 H new ATOM 0 HG3 GLN A 25 -5.849 -7.094 -18.913 1.00 54.32 H new ATOM 0 HE21 GLN A 25 -6.001 -5.778 -17.188 1.00 4.43 H new ATOM 0 HE22 GLN A 25 -4.751 -5.580 -15.954 1.00 4.43 H new ATOM 450 N ARG A 26 -7.351 -8.450 -17.742 1.00 4.11 N ATOM 451 CA ARG A 26 -8.306 -7.642 -16.994 1.00 34.33 C ATOM 452 C ARG A 26 -8.565 -8.244 -15.615 1.00 41.24 C ATOM 453 O ARG A 26 -8.494 -7.549 -14.601 1.00 60.52 O ATOM 454 CB ARG A 26 -9.622 -7.525 -17.766 1.00 1.14 C ATOM 455 CG ARG A 26 -10.040 -6.090 -18.042 1.00 41.01 C ATOM 456 CD ARG A 26 -10.835 -5.508 -16.884 1.00 20.34 C ATOM 457 NE ARG A 26 -11.183 -4.108 -17.107 1.00 51.33 N ATOM 458 CZ ARG A 26 -11.977 -3.410 -16.303 1.00 31.34 C ATOM 459 NH1 ARG A 26 -12.502 -3.980 -15.227 1.00 31.32 N ATOM 460 NH2 ARG A 26 -12.247 -2.140 -16.573 1.00 51.41 N ATOM 0 H ARG A 26 -7.663 -8.714 -18.677 1.00 4.11 H new ATOM 0 HA ARG A 26 -7.879 -6.648 -16.863 1.00 34.33 H new ATOM 0 HB2 ARG A 26 -9.526 -8.055 -18.713 1.00 1.14 H new ATOM 0 HB3 ARG A 26 -10.410 -8.022 -17.201 1.00 1.14 H new ATOM 0 HG2 ARG A 26 -9.154 -5.480 -18.220 1.00 41.01 H new ATOM 0 HG3 ARG A 26 -10.640 -6.053 -18.951 1.00 41.01 H new ATOM 0 HD2 ARG A 26 -11.746 -6.089 -16.741 1.00 20.34 H new ATOM 0 HD3 ARG A 26 -10.254 -5.595 -15.966 1.00 20.34 H new ATOM 0 HE ARG A 26 -10.795 -3.640 -17.926 1.00 51.33 H new ATOM 0 HH11 ARG A 26 -12.296 -4.956 -15.015 1.00 31.32 H new ATOM 0 HH12 ARG A 26 -13.111 -3.442 -14.611 1.00 31.32 H new ATOM 0 HH21 ARG A 26 -11.845 -1.698 -17.399 1.00 51.41 H new ATOM 0 HH22 ARG A 26 -12.857 -1.606 -15.954 1.00 51.41 H new TER 474 ARG A 26