USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 1 PHE N :NH3+ -154:sc= -0.127 (180deg=-0.142) USER MOD Set 1.2: A 3 HIS : no HD1:sc= -3.72! C(o=-4.3!,f=-5.6!) USER MOD Set 1.3: A 4 HIS : no HE2:sc= -0.491 K(o=-4.3,f=-5.5) USER MOD Single : A 11 HIS : no HD1:sc= -0.316 X(o=-0.32,f=0.00052) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 85:sc= 0.567 USER MOD Single : A 17 HIS : no HE2:sc=-0.000325 K(o=-0.00032,f=-3.7!) USER MOD Single : A 21 THR OG1 : rot 81:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.696 15.347 -0.808 1.00 0.00 N ATOM 2 CA PHE A 1 -2.021 14.099 -1.268 1.00 0.00 C ATOM 3 C PHE A 1 -1.230 13.469 -0.117 1.00 0.00 C ATOM 4 O PHE A 1 -0.930 12.293 -0.129 1.00 0.00 O ATOM 5 CB PHE A 1 -1.077 14.548 -2.383 1.00 0.00 C ATOM 6 CG PHE A 1 -1.177 13.592 -3.547 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.389 13.449 -4.234 1.00 0.00 C ATOM 8 CD2 PHE A 1 -0.058 12.848 -3.941 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.483 12.564 -5.313 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.152 11.963 -5.021 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.363 11.820 -5.707 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.537 15.523 -1.394 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.983 15.240 0.186 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.040 16.149 -0.895 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.732 13.348 -1.613 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.333 15.557 -2.705 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.052 14.581 -2.014 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.252 14.023 -3.930 1.00 0.00 H new ATOM 0 HD2 PHE A 1 0.877 12.957 -3.412 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.418 12.454 -5.842 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.711 11.390 -5.325 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.434 11.136 -6.540 1.00 0.00 H new ATOM 23 N PHE A 2 -0.890 14.243 0.877 1.00 0.00 N ATOM 24 CA PHE A 2 -0.119 13.683 2.024 1.00 0.00 C ATOM 25 C PHE A 2 -0.786 12.404 2.530 1.00 0.00 C ATOM 26 O PHE A 2 -0.129 11.442 2.878 1.00 0.00 O ATOM 27 CB PHE A 2 -0.154 14.771 3.097 1.00 0.00 C ATOM 28 CG PHE A 2 1.245 15.010 3.613 1.00 0.00 C ATOM 29 CD1 PHE A 2 2.150 15.764 2.857 1.00 0.00 C ATOM 30 CD2 PHE A 2 1.637 14.476 4.846 1.00 0.00 C ATOM 31 CE1 PHE A 2 3.448 15.983 3.332 1.00 0.00 C ATOM 32 CE2 PHE A 2 2.934 14.696 5.323 1.00 0.00 C ATOM 33 CZ PHE A 2 3.840 15.449 4.566 1.00 0.00 C ATOM 0 H PHE A 2 -1.112 15.236 0.945 1.00 0.00 H new ATOM 0 HA PHE A 2 0.902 13.421 1.748 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.563 15.693 2.683 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.809 14.470 3.915 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.846 16.177 1.906 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.939 13.894 5.429 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.147 16.563 2.748 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.236 14.285 6.275 1.00 0.00 H new ATOM 0 HZ PHE A 2 4.841 15.618 4.934 1.00 0.00 H new ATOM 43 N HIS A 3 -2.088 12.386 2.572 1.00 0.00 N ATOM 44 CA HIS A 3 -2.802 11.171 3.052 1.00 0.00 C ATOM 45 C HIS A 3 -2.500 9.988 2.132 1.00 0.00 C ATOM 46 O HIS A 3 -2.192 8.902 2.580 1.00 0.00 O ATOM 47 CB HIS A 3 -4.286 11.535 2.998 1.00 0.00 C ATOM 48 CG HIS A 3 -4.624 12.070 1.633 1.00 0.00 C ATOM 49 ND1 HIS A 3 -5.043 11.246 0.600 1.00 0.00 N ATOM 50 CD2 HIS A 3 -4.612 13.343 1.118 1.00 0.00 C ATOM 51 CE1 HIS A 3 -5.264 12.026 -0.475 1.00 0.00 C ATOM 52 NE2 HIS A 3 -5.017 13.312 -0.214 1.00 0.00 N ATOM 0 H HIS A 3 -2.690 13.161 2.294 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.495 10.878 4.056 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.894 10.657 3.217 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.516 12.280 3.759 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -4.331 14.232 1.663 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.600 11.656 -1.432 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -5.106 14.102 -0.853 1.00 0.00 H new ATOM 60 N HIS A 4 -2.580 10.194 0.848 1.00 0.00 N ATOM 61 CA HIS A 4 -2.294 9.082 -0.105 1.00 0.00 C ATOM 62 C HIS A 4 -1.041 8.326 0.335 1.00 0.00 C ATOM 63 O HIS A 4 -1.084 7.150 0.638 1.00 0.00 O ATOM 64 CB HIS A 4 -2.058 9.761 -1.455 1.00 0.00 C ATOM 65 CG HIS A 4 -3.300 9.657 -2.295 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.303 9.953 -3.650 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.588 9.292 -1.989 1.00 0.00 C ATOM 68 CE1 HIS A 4 -4.555 9.762 -4.104 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.379 9.359 -3.134 1.00 0.00 N ATOM 0 H HIS A 4 -2.831 11.083 0.415 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.109 8.359 -0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.794 10.808 -1.306 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.219 9.291 -1.968 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -2.502 10.260 -4.202 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.935 8.998 -1.010 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.857 9.916 -5.129 1.00 0.00 H new ATOM 77 N ILE A 5 0.074 8.995 0.373 1.00 0.00 N ATOM 78 CA ILE A 5 1.335 8.322 0.795 1.00 0.00 C ATOM 79 C ILE A 5 1.076 7.436 2.012 1.00 0.00 C ATOM 80 O ILE A 5 1.402 6.266 2.024 1.00 0.00 O ATOM 81 CB ILE A 5 2.290 9.458 1.157 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.389 10.434 -0.017 1.00 0.00 C ATOM 83 CG2 ILE A 5 3.676 8.884 1.461 1.00 0.00 C ATOM 84 CD1 ILE A 5 1.936 11.823 0.436 1.00 0.00 C ATOM 0 H ILE A 5 0.169 9.981 0.130 1.00 0.00 H new ATOM 0 HA ILE A 5 1.742 7.681 0.013 1.00 0.00 H new ATOM 0 HB ILE A 5 1.914 9.982 2.036 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.415 10.476 -0.384 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.769 10.089 -0.844 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.357 9.695 1.719 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.606 8.188 2.297 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.053 8.359 0.583 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.006 12.519 -0.400 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.903 11.774 0.782 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.575 12.167 1.249 1.00 0.00 H new ATOM 96 N PHE A 6 0.491 7.988 3.035 1.00 0.00 N ATOM 97 CA PHE A 6 0.208 7.184 4.259 1.00 0.00 C ATOM 98 C PHE A 6 -0.477 5.869 3.885 1.00 0.00 C ATOM 99 O PHE A 6 -0.285 4.854 4.525 1.00 0.00 O ATOM 100 CB PHE A 6 -0.722 8.057 5.102 1.00 0.00 C ATOM 101 CG PHE A 6 -1.176 7.283 6.317 1.00 0.00 C ATOM 102 CD1 PHE A 6 -2.339 6.506 6.258 1.00 0.00 C ATOM 103 CD2 PHE A 6 -0.431 7.342 7.501 1.00 0.00 C ATOM 104 CE1 PHE A 6 -2.757 5.787 7.384 1.00 0.00 C ATOM 105 CE2 PHE A 6 -0.850 6.623 8.627 1.00 0.00 C ATOM 106 CZ PHE A 6 -2.012 5.846 8.569 1.00 0.00 C ATOM 0 H PHE A 6 0.195 8.963 3.079 1.00 0.00 H new ATOM 0 HA PHE A 6 1.118 6.921 4.799 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.205 8.966 5.409 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.584 8.365 4.511 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.913 6.461 5.344 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.466 7.942 7.546 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.654 5.187 7.339 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.276 6.668 9.541 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.335 5.292 9.438 1.00 0.00 H new ATOM 116 N ARG A 7 -1.272 5.876 2.852 1.00 0.00 N ATOM 117 CA ARG A 7 -1.966 4.622 2.438 1.00 0.00 C ATOM 118 C ARG A 7 -1.056 3.793 1.529 1.00 0.00 C ATOM 119 O ARG A 7 -0.903 2.601 1.708 1.00 0.00 O ATOM 120 CB ARG A 7 -3.207 5.083 1.670 1.00 0.00 C ATOM 121 CG ARG A 7 -3.880 6.231 2.425 1.00 0.00 C ATOM 122 CD ARG A 7 -5.223 6.555 1.768 1.00 0.00 C ATOM 123 NE ARG A 7 -5.996 5.282 1.825 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.503 4.778 0.733 1.00 0.00 C ATOM 125 NH1 ARG A 7 -5.714 4.344 -0.212 1.00 0.00 N ATOM 126 NH2 ARG A 7 -7.797 4.707 0.585 1.00 0.00 N ATOM 0 H ARG A 7 -1.472 6.694 2.276 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.226 3.996 3.292 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.927 5.408 0.668 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.904 4.253 1.553 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.031 5.955 3.469 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.238 7.111 2.418 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.740 7.355 2.299 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.089 6.890 0.739 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.129 4.805 2.717 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.702 4.399 -0.097 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.109 3.950 -1.066 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.414 5.046 1.323 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.192 4.313 -0.269 1.00 0.00 H new ATOM 140 N ALA A 8 -0.453 4.414 0.553 1.00 0.00 N ATOM 141 CA ALA A 8 0.445 3.663 -0.372 1.00 0.00 C ATOM 142 C ALA A 8 1.585 3.000 0.408 1.00 0.00 C ATOM 143 O ALA A 8 1.958 1.874 0.142 1.00 0.00 O ATOM 144 CB ALA A 8 0.997 4.717 -1.331 1.00 0.00 C ATOM 0 H ALA A 8 -0.543 5.411 0.355 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.082 2.867 -0.897 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.669 4.242 -2.046 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.173 5.189 -1.866 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.543 5.472 -0.766 1.00 0.00 H new ATOM 150 N ILE A 9 2.144 3.687 1.366 1.00 0.00 N ATOM 151 CA ILE A 9 3.263 3.092 2.153 1.00 0.00 C ATOM 152 C ILE A 9 2.731 2.010 3.098 1.00 0.00 C ATOM 153 O ILE A 9 3.298 0.941 3.212 1.00 0.00 O ATOM 154 CB ILE A 9 3.858 4.258 2.942 1.00 0.00 C ATOM 155 CG1 ILE A 9 5.123 3.793 3.665 1.00 0.00 C ATOM 156 CG2 ILE A 9 2.844 4.759 3.972 1.00 0.00 C ATOM 157 CD1 ILE A 9 5.601 4.895 4.610 1.00 0.00 C ATOM 0 H ILE A 9 1.876 4.633 1.638 1.00 0.00 H new ATOM 0 HA ILE A 9 4.007 2.613 1.517 1.00 0.00 H new ATOM 0 HB ILE A 9 4.104 5.066 2.253 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.920 2.880 4.226 1.00 0.00 H new ATOM 0 HG13 ILE A 9 5.903 3.556 2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.274 5.590 4.531 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.941 5.094 3.461 1.00 0.00 H new ATOM 0 HG23 ILE A 9 2.593 3.951 4.659 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.503 4.566 5.126 1.00 0.00 H new ATOM 0 HD12 ILE A 9 5.820 5.796 4.037 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.822 5.110 5.341 1.00 0.00 H new ATOM 169 N VAL A 10 1.647 2.274 3.774 1.00 0.00 N ATOM 170 CA VAL A 10 1.085 1.254 4.705 1.00 0.00 C ATOM 171 C VAL A 10 0.428 0.122 3.911 1.00 0.00 C ATOM 172 O VAL A 10 0.089 -0.912 4.450 1.00 0.00 O ATOM 173 CB VAL A 10 0.043 2.004 5.533 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.138 2.388 4.639 1.00 0.00 C ATOM 175 CG2 VAL A 10 -0.450 1.105 6.668 1.00 0.00 C ATOM 0 H VAL A 10 1.127 3.150 3.723 1.00 0.00 H new ATOM 0 HA VAL A 10 1.852 0.799 5.332 1.00 0.00 H new ATOM 0 HB VAL A 10 0.492 2.905 5.951 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.882 2.923 5.229 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.788 3.028 3.829 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.586 1.487 4.221 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.193 1.640 7.259 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.899 0.204 6.250 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.390 0.830 7.305 1.00 0.00 H new ATOM 185 N HIS A 11 0.245 0.311 2.632 1.00 0.00 N ATOM 186 CA HIS A 11 -0.392 -0.754 1.804 1.00 0.00 C ATOM 187 C HIS A 11 0.634 -1.832 1.441 1.00 0.00 C ATOM 188 O HIS A 11 0.476 -2.989 1.773 1.00 0.00 O ATOM 189 CB HIS A 11 -0.882 -0.036 0.545 1.00 0.00 C ATOM 190 CG HIS A 11 -2.381 0.087 0.591 1.00 0.00 C ATOM 191 ND1 HIS A 11 -3.205 -0.607 -0.281 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.217 0.820 1.395 1.00 0.00 C ATOM 193 CE1 HIS A 11 -4.476 -0.281 0.018 1.00 0.00 C ATOM 194 NE2 HIS A 11 -4.540 0.586 1.032 1.00 0.00 N ATOM 0 H HIS A 11 0.509 1.156 2.125 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.204 -1.255 2.332 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.427 0.952 0.476 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.579 -0.589 -0.344 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.897 1.479 2.189 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.339 -0.673 -0.499 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.378 0.990 1.450 1.00 0.00 H new ATOM 202 N VAL A 12 1.682 -1.460 0.758 1.00 0.00 N ATOM 203 CA VAL A 12 2.714 -2.465 0.370 1.00 0.00 C ATOM 204 C VAL A 12 3.217 -3.220 1.604 1.00 0.00 C ATOM 205 O VAL A 12 3.379 -4.424 1.584 1.00 0.00 O ATOM 206 CB VAL A 12 3.845 -1.649 -0.253 1.00 0.00 C ATOM 207 CG1 VAL A 12 4.350 -0.623 0.762 1.00 0.00 C ATOM 208 CG2 VAL A 12 4.992 -2.583 -0.647 1.00 0.00 C ATOM 0 H VAL A 12 1.869 -0.505 0.452 1.00 0.00 H new ATOM 0 HA VAL A 12 2.320 -3.213 -0.318 1.00 0.00 H new ATOM 0 HB VAL A 12 3.476 -1.134 -1.140 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.157 -0.040 0.319 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.534 0.042 1.044 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.719 -1.139 1.648 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.799 -2.001 -1.092 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.362 -3.099 0.239 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.633 -3.316 -1.370 1.00 0.00 H new ATOM 218 N ALA A 13 3.470 -2.520 2.676 1.00 0.00 N ATOM 219 CA ALA A 13 3.968 -3.196 3.908 1.00 0.00 C ATOM 220 C ALA A 13 2.868 -4.063 4.532 1.00 0.00 C ATOM 221 O ALA A 13 2.939 -5.275 4.522 1.00 0.00 O ATOM 222 CB ALA A 13 4.354 -2.057 4.852 1.00 0.00 C ATOM 0 H ALA A 13 3.354 -1.510 2.752 1.00 0.00 H new ATOM 0 HA ALA A 13 4.807 -3.860 3.700 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.732 -2.471 5.787 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.127 -1.445 4.387 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.478 -1.441 5.056 1.00 0.00 H new ATOM 228 N LYS A 14 1.856 -3.449 5.082 1.00 0.00 N ATOM 229 CA LYS A 14 0.756 -4.237 5.714 1.00 0.00 C ATOM 230 C LYS A 14 0.338 -5.403 4.812 1.00 0.00 C ATOM 231 O LYS A 14 0.307 -6.540 5.230 1.00 0.00 O ATOM 232 CB LYS A 14 -0.397 -3.247 5.876 1.00 0.00 C ATOM 233 CG LYS A 14 -1.624 -3.978 6.423 1.00 0.00 C ATOM 234 CD LYS A 14 -1.488 -4.141 7.939 1.00 0.00 C ATOM 235 CE LYS A 14 -2.466 -3.199 8.645 1.00 0.00 C ATOM 236 NZ LYS A 14 -2.134 -3.316 10.093 1.00 0.00 N ATOM 0 H LYS A 14 1.742 -2.436 5.122 1.00 0.00 H new ATOM 0 HA LYS A 14 1.061 -4.672 6.666 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.108 -2.443 6.553 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.633 -2.787 4.917 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.529 -3.419 6.187 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.720 -4.955 5.949 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.691 -5.173 8.224 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.467 -3.920 8.249 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.349 -2.173 8.295 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.500 -3.486 8.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.763 -2.698 10.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.261 -4.302 10.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.146 -3.030 10.247 1.00 0.00 H new ATOM 250 N THR A 15 0.007 -5.126 3.581 1.00 0.00 N ATOM 251 CA THR A 15 -0.419 -6.216 2.650 1.00 0.00 C ATOM 252 C THR A 15 0.571 -7.380 2.671 1.00 0.00 C ATOM 253 O THR A 15 0.272 -8.448 3.163 1.00 0.00 O ATOM 254 CB THR A 15 -0.404 -5.578 1.276 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.269 -4.450 1.259 1.00 0.00 O ATOM 256 CG2 THR A 15 -0.862 -6.602 0.238 1.00 0.00 C ATOM 0 H THR A 15 0.012 -4.190 3.176 1.00 0.00 H new ATOM 0 HA THR A 15 -1.393 -6.617 2.930 1.00 0.00 H new ATOM 0 HB THR A 15 0.608 -5.250 1.038 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.790 -3.665 1.599 1.00 0.00 H new ATOM 0 HG21 THR A 15 -0.852 -6.146 -0.752 1.00 0.00 H new ATOM 0 HG22 THR A 15 -0.188 -7.458 0.250 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.873 -6.933 0.475 1.00 0.00 H new ATOM 264 N ILE A 16 1.746 -7.191 2.130 1.00 0.00 N ATOM 265 CA ILE A 16 2.740 -8.299 2.123 1.00 0.00 C ATOM 266 C ILE A 16 2.778 -8.940 3.505 1.00 0.00 C ATOM 267 O ILE A 16 2.630 -10.137 3.651 1.00 0.00 O ATOM 268 CB ILE A 16 4.080 -7.642 1.790 1.00 0.00 C ATOM 269 CG1 ILE A 16 4.118 -7.290 0.301 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.218 -8.611 2.112 1.00 0.00 C ATOM 271 CD1 ILE A 16 5.228 -6.270 0.045 1.00 0.00 C ATOM 0 H ILE A 16 2.057 -6.322 1.696 1.00 0.00 H new ATOM 0 HA ILE A 16 2.498 -9.081 1.403 1.00 0.00 H new ATOM 0 HB ILE A 16 4.197 -6.735 2.383 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.292 -8.188 -0.291 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.156 -6.883 -0.012 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.173 -8.142 1.875 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.192 -8.864 3.172 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.102 -9.518 1.519 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.255 -6.020 -1.016 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.035 -5.368 0.626 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.187 -6.694 0.342 1.00 0.00 H new ATOM 283 N HIS A 17 2.951 -8.150 4.525 1.00 0.00 N ATOM 284 CA HIS A 17 2.968 -8.719 5.894 1.00 0.00 C ATOM 285 C HIS A 17 1.617 -9.376 6.166 1.00 0.00 C ATOM 286 O HIS A 17 1.501 -10.278 6.972 1.00 0.00 O ATOM 287 CB HIS A 17 3.192 -7.529 6.827 1.00 0.00 C ATOM 288 CG HIS A 17 4.623 -7.072 6.728 1.00 0.00 C ATOM 289 ND1 HIS A 17 5.126 -6.457 5.591 1.00 0.00 N ATOM 290 CD2 HIS A 17 5.669 -7.133 7.615 1.00 0.00 C ATOM 291 CE1 HIS A 17 6.421 -6.174 5.823 1.00 0.00 C ATOM 292 NE2 HIS A 17 6.803 -6.564 7.042 1.00 0.00 N ATOM 0 H HIS A 17 3.081 -7.140 4.469 1.00 0.00 H new ATOM 0 HA HIS A 17 3.742 -9.474 6.033 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.520 -6.713 6.560 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.960 -7.810 7.854 1.00 0.00 H new ATOM 0 HD1 HIS A 17 4.609 -6.256 4.735 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.620 -7.558 8.607 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.072 -5.690 5.110 1.00 0.00 H new ATOM 300 N ARG A 18 0.593 -8.942 5.476 1.00 0.00 N ATOM 301 CA ARG A 18 -0.747 -9.558 5.677 1.00 0.00 C ATOM 302 C ARG A 18 -0.823 -10.861 4.886 1.00 0.00 C ATOM 303 O ARG A 18 -1.228 -11.889 5.393 1.00 0.00 O ATOM 304 CB ARG A 18 -1.747 -8.535 5.136 1.00 0.00 C ATOM 305 CG ARG A 18 -3.166 -8.942 5.541 1.00 0.00 C ATOM 306 CD ARG A 18 -3.940 -9.397 4.302 1.00 0.00 C ATOM 307 NE ARG A 18 -5.352 -8.996 4.560 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.678 -7.732 4.586 1.00 0.00 C ATOM 309 NH1 ARG A 18 -4.835 -6.830 4.161 1.00 0.00 N ATOM 310 NH2 ARG A 18 -6.850 -7.370 5.033 1.00 0.00 N ATOM 0 H ARG A 18 0.629 -8.191 4.786 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.951 -9.795 6.721 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.516 -7.544 5.527 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.671 -8.475 4.050 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.129 -9.746 6.276 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.676 -8.102 6.013 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.554 -8.923 3.399 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.856 -10.474 4.158 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.064 -9.709 4.716 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.921 -7.113 3.808 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.091 -5.843 4.182 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.510 -8.074 5.362 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.105 -6.383 5.054 1.00 0.00 H new ATOM 324 N LEU A 19 -0.416 -10.830 3.646 1.00 0.00 N ATOM 325 CA LEU A 19 -0.443 -12.069 2.826 1.00 0.00 C ATOM 326 C LEU A 19 0.657 -13.013 3.306 1.00 0.00 C ATOM 327 O LEU A 19 0.531 -14.219 3.240 1.00 0.00 O ATOM 328 CB LEU A 19 -0.175 -11.610 1.394 1.00 0.00 C ATOM 329 CG LEU A 19 -0.115 -12.831 0.472 1.00 0.00 C ATOM 330 CD1 LEU A 19 -1.503 -13.465 0.375 1.00 0.00 C ATOM 331 CD2 LEU A 19 0.347 -12.395 -0.920 1.00 0.00 C ATOM 0 H LEU A 19 -0.067 -10.000 3.168 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.390 -12.604 2.900 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.961 -10.930 1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.764 -11.058 1.347 1.00 0.00 H new ATOM 0 HG LEU A 19 0.588 -13.559 0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.461 -14.334 -0.281 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.832 -13.775 1.367 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.207 -12.738 -0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.390 -13.263 -1.578 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.356 -11.667 -1.325 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.337 -11.943 -0.850 1.00 0.00 H new ATOM 343 N VAL A 20 1.739 -12.469 3.795 1.00 0.00 N ATOM 344 CA VAL A 20 2.848 -13.332 4.288 1.00 0.00 C ATOM 345 C VAL A 20 2.450 -13.988 5.613 1.00 0.00 C ATOM 346 O VAL A 20 2.896 -15.070 5.939 1.00 0.00 O ATOM 347 CB VAL A 20 4.031 -12.385 4.491 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.093 -13.073 5.349 1.00 0.00 C ATOM 349 CG2 VAL A 20 4.631 -12.020 3.131 1.00 0.00 C ATOM 0 H VAL A 20 1.902 -11.465 3.874 1.00 0.00 H new ATOM 0 HA VAL A 20 3.089 -14.136 3.592 1.00 0.00 H new ATOM 0 HB VAL A 20 3.690 -11.479 4.992 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.937 -12.398 5.494 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.666 -13.333 6.317 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.435 -13.979 4.848 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.475 -11.345 3.275 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.972 -12.925 2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.874 -11.530 2.519 1.00 0.00 H new ATOM 359 N THR A 21 1.613 -13.341 6.379 1.00 0.00 N ATOM 360 CA THR A 21 1.187 -13.931 7.681 1.00 0.00 C ATOM 361 C THR A 21 0.097 -14.981 7.456 1.00 0.00 C ATOM 362 O THR A 21 -0.069 -15.895 8.238 1.00 0.00 O ATOM 363 CB THR A 21 0.641 -12.755 8.492 1.00 0.00 C ATOM 364 OG1 THR A 21 1.719 -11.934 8.919 1.00 0.00 O ATOM 365 CG2 THR A 21 -0.115 -13.282 9.713 1.00 0.00 C ATOM 0 H THR A 21 1.207 -12.431 6.160 1.00 0.00 H new ATOM 0 HA THR A 21 2.008 -14.432 8.194 1.00 0.00 H new ATOM 0 HB THR A 21 -0.038 -12.170 7.871 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.989 -11.342 8.186 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.504 -12.443 10.290 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.942 -13.911 9.385 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.562 -13.868 10.335 1.00 0.00 H new ATOM 373 N GLY A 22 -0.647 -14.857 6.392 1.00 0.00 N ATOM 374 CA GLY A 22 -1.726 -15.847 6.116 1.00 0.00 C ATOM 375 C GLY A 22 -1.131 -17.070 5.416 1.00 0.00 C ATOM 376 O GLY A 22 0.005 -16.983 4.978 1.00 0.00 O ATOM 377 OXT GLY A 22 -1.820 -18.074 5.330 1.00 0.00 O ATOM 0 H GLY A 22 -0.554 -14.112 5.701 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.206 -16.146 7.048 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.496 -15.396 5.491 1.00 0.00 H new TER 381 GLY A 22