USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 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 Single : A 1 PHE N :NH3+ -169:sc= 1.16 (180deg=0.307) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.179 X(o=-0.18,f=-0.086) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 95:sc= -0.0366! USER MOD Single : A 17 HIS : no HD1:sc= -0.111 X(o=-0.11,f=-0.0023) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -0.341 15.775 -1.626 1.00 0.00 N ATOM 2 CA PHE A 1 -1.311 14.709 -1.243 1.00 0.00 C ATOM 3 C PHE A 1 -0.693 13.786 -0.188 1.00 0.00 C ATOM 4 O PHE A 1 -0.571 12.594 -0.388 1.00 0.00 O ATOM 5 CB PHE A 1 -1.584 13.940 -2.537 1.00 0.00 C ATOM 6 CG PHE A 1 -0.276 13.627 -3.223 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.263 14.532 -4.147 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.399 12.434 -2.938 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.476 14.244 -4.783 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.612 12.146 -3.574 1.00 0.00 C ATOM 11 CZ PHE A 1 2.151 13.051 -4.497 1.00 0.00 C ATOM 0 H1 PHE A 1 -0.826 16.498 -2.195 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.049 16.214 -0.768 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.432 15.357 -2.183 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.225 15.117 -0.811 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -2.122 13.017 -2.318 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -2.220 14.531 -3.196 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.258 15.452 -4.368 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.017 11.735 -2.227 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.892 14.942 -5.495 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.132 11.226 -3.353 1.00 0.00 H new ATOM 0 HZ PHE A 1 3.087 12.829 -4.988 1.00 0.00 H new ATOM 23 N PHE A 2 -0.303 14.329 0.932 1.00 0.00 N ATOM 24 CA PHE A 2 0.305 13.483 1.999 1.00 0.00 C ATOM 25 C PHE A 2 -0.681 12.400 2.441 1.00 0.00 C ATOM 26 O PHE A 2 -0.319 11.449 3.106 1.00 0.00 O ATOM 27 CB PHE A 2 0.597 14.447 3.150 1.00 0.00 C ATOM 28 CG PHE A 2 1.916 14.086 3.790 1.00 0.00 C ATOM 29 CD1 PHE A 2 2.074 12.845 4.417 1.00 0.00 C ATOM 30 CD2 PHE A 2 2.981 14.994 3.755 1.00 0.00 C ATOM 31 CE1 PHE A 2 3.297 12.511 5.010 1.00 0.00 C ATOM 32 CE2 PHE A 2 4.205 14.660 4.348 1.00 0.00 C ATOM 33 CZ PHE A 2 4.362 13.419 4.976 1.00 0.00 C ATOM 0 H PHE A 2 -0.379 15.321 1.155 1.00 0.00 H new ATOM 0 HA PHE A 2 1.205 12.971 1.658 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.629 15.472 2.780 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.203 14.400 3.889 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.252 12.145 4.443 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.859 15.952 3.271 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.419 11.553 5.494 1.00 0.00 H new ATOM 0 HE2 PHE A 2 5.027 15.360 4.321 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.305 13.162 5.435 1.00 0.00 H new ATOM 43 N HIS A 3 -1.925 12.535 2.076 1.00 0.00 N ATOM 44 CA HIS A 3 -2.929 11.510 2.472 1.00 0.00 C ATOM 45 C HIS A 3 -2.778 10.265 1.598 1.00 0.00 C ATOM 46 O HIS A 3 -2.562 9.173 2.086 1.00 0.00 O ATOM 47 CB HIS A 3 -4.287 12.171 2.236 1.00 0.00 C ATOM 48 CG HIS A 3 -4.724 12.879 3.489 1.00 0.00 C ATOM 49 ND1 HIS A 3 -5.285 12.204 4.562 1.00 0.00 N ATOM 50 CD2 HIS A 3 -4.687 14.201 3.857 1.00 0.00 C ATOM 51 CE1 HIS A 3 -5.561 13.114 5.514 1.00 0.00 C ATOM 52 NE2 HIS A 3 -5.215 14.348 5.135 1.00 0.00 N ATOM 0 H HIS A 3 -2.289 13.310 1.521 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.809 11.190 3.507 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.220 12.879 1.410 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -5.025 11.420 1.954 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -4.305 15.006 3.246 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -6.008 12.876 6.468 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -5.316 15.212 5.668 1.00 0.00 H new ATOM 60 N HIS A 4 -2.886 10.425 0.311 1.00 0.00 N ATOM 61 CA HIS A 4 -2.749 9.256 -0.605 1.00 0.00 C ATOM 62 C HIS A 4 -1.448 8.504 -0.318 1.00 0.00 C ATOM 63 O HIS A 4 -1.451 7.326 -0.022 1.00 0.00 O ATOM 64 CB HIS A 4 -2.723 9.854 -2.011 1.00 0.00 C ATOM 65 CG HIS A 4 -4.026 9.563 -2.704 1.00 0.00 C ATOM 66 ND1 HIS A 4 -4.129 9.481 -4.083 1.00 0.00 N ATOM 67 CD2 HIS A 4 -5.289 9.331 -2.219 1.00 0.00 C ATOM 68 CE1 HIS A 4 -5.413 9.210 -4.378 1.00 0.00 C ATOM 69 NE2 HIS A 4 -6.164 9.110 -3.279 1.00 0.00 N ATOM 0 H HIS A 4 -3.064 11.317 -0.150 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.561 8.540 -0.481 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.560 10.930 -1.957 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.894 9.434 -2.581 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.562 9.321 -1.174 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.791 9.088 -5.382 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.164 8.914 -3.227 1.00 0.00 H new ATOM 77 N ILE A 5 -0.339 9.178 -0.404 1.00 0.00 N ATOM 78 CA ILE A 5 0.961 8.520 -0.140 1.00 0.00 C ATOM 79 C ILE A 5 0.864 7.624 1.095 1.00 0.00 C ATOM 80 O ILE A 5 1.339 6.507 1.105 1.00 0.00 O ATOM 81 CB ILE A 5 1.924 9.683 0.090 1.00 0.00 C ATOM 82 CG1 ILE A 5 3.345 9.138 0.165 1.00 0.00 C ATOM 83 CG2 ILE A 5 1.564 10.418 1.382 1.00 0.00 C ATOM 84 CD1 ILE A 5 3.639 8.573 1.560 1.00 0.00 C ATOM 0 H ILE A 5 -0.280 10.166 -0.649 1.00 0.00 H new ATOM 0 HA ILE A 5 1.286 7.873 -0.955 1.00 0.00 H new ATOM 0 HB ILE A 5 1.850 10.392 -0.735 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.480 8.358 -0.584 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.056 9.931 -0.069 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.257 11.245 1.535 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.548 10.805 1.309 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.630 9.728 2.223 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.659 8.190 1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.526 9.362 2.303 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.941 7.765 1.780 1.00 0.00 H new ATOM 96 N PHE A 6 0.254 8.109 2.134 1.00 0.00 N ATOM 97 CA PHE A 6 0.124 7.293 3.375 1.00 0.00 C ATOM 98 C PHE A 6 -0.673 6.015 3.097 1.00 0.00 C ATOM 99 O PHE A 6 -0.474 4.998 3.730 1.00 0.00 O ATOM 100 CB PHE A 6 -0.628 8.189 4.360 1.00 0.00 C ATOM 101 CG PHE A 6 0.232 8.435 5.573 1.00 0.00 C ATOM 102 CD1 PHE A 6 0.881 7.365 6.197 1.00 0.00 C ATOM 103 CD2 PHE A 6 0.376 9.733 6.075 1.00 0.00 C ATOM 104 CE1 PHE A 6 1.675 7.593 7.325 1.00 0.00 C ATOM 105 CE2 PHE A 6 1.172 9.960 7.204 1.00 0.00 C ATOM 106 CZ PHE A 6 1.821 8.890 7.829 1.00 0.00 C ATOM 0 H PHE A 6 -0.163 9.039 2.181 1.00 0.00 H new ATOM 0 HA PHE A 6 1.093 6.980 3.763 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.884 9.136 3.884 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.565 7.717 4.655 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.769 6.364 5.808 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.126 10.558 5.592 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.176 6.767 7.808 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.285 10.961 7.592 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.435 9.065 8.700 1.00 0.00 H new ATOM 116 N ARG A 7 -1.574 6.058 2.155 1.00 0.00 N ATOM 117 CA ARG A 7 -2.384 4.844 1.842 1.00 0.00 C ATOM 118 C ARG A 7 -1.593 3.901 0.929 1.00 0.00 C ATOM 119 O ARG A 7 -1.422 2.735 1.223 1.00 0.00 O ATOM 120 CB ARG A 7 -3.630 5.364 1.120 1.00 0.00 C ATOM 121 CG ARG A 7 -4.160 6.608 1.837 1.00 0.00 C ATOM 122 CD ARG A 7 -5.653 6.773 1.541 1.00 0.00 C ATOM 123 NE ARG A 7 -6.316 5.662 2.279 1.00 0.00 N ATOM 124 CZ ARG A 7 -7.175 4.894 1.667 1.00 0.00 C ATOM 125 NH1 ARG A 7 -6.874 4.369 0.510 1.00 0.00 N ATOM 126 NH2 ARG A 7 -8.336 4.651 2.211 1.00 0.00 N ATOM 0 H ARG A 7 -1.785 6.879 1.588 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.640 4.281 2.740 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.388 5.604 0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.398 4.591 1.097 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.000 6.517 2.911 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.613 7.491 1.507 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.017 7.744 1.878 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.853 6.711 0.471 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.099 5.502 3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.967 4.559 0.084 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.546 3.769 0.032 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.572 5.061 3.115 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.008 4.051 1.733 1.00 0.00 H new ATOM 140 N ALA A 8 -1.114 4.398 -0.178 1.00 0.00 N ATOM 141 CA ALA A 8 -0.339 3.531 -1.113 1.00 0.00 C ATOM 142 C ALA A 8 0.754 2.767 -0.357 1.00 0.00 C ATOM 143 O ALA A 8 1.042 1.626 -0.655 1.00 0.00 O ATOM 144 CB ALA A 8 0.285 4.496 -2.122 1.00 0.00 C ATOM 0 H ALA A 8 -1.225 5.367 -0.477 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.969 2.783 -1.595 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.874 3.934 -2.847 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.504 5.041 -2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.931 5.202 -1.599 1.00 0.00 H new ATOM 150 N ILE A 9 1.368 3.390 0.613 1.00 0.00 N ATOM 151 CA ILE A 9 2.447 2.699 1.379 1.00 0.00 C ATOM 152 C ILE A 9 1.846 1.760 2.427 1.00 0.00 C ATOM 153 O ILE A 9 2.152 0.585 2.472 1.00 0.00 O ATOM 154 CB ILE A 9 3.230 3.821 2.059 1.00 0.00 C ATOM 155 CG1 ILE A 9 4.084 4.547 1.018 1.00 0.00 C ATOM 156 CG2 ILE A 9 4.138 3.229 3.138 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.652 5.829 1.627 1.00 0.00 C ATOM 0 H ILE A 9 1.170 4.346 0.908 1.00 0.00 H new ATOM 0 HA ILE A 9 3.078 2.088 0.733 1.00 0.00 H new ATOM 0 HB ILE A 9 2.534 4.525 2.516 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.895 3.901 0.683 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.483 4.784 0.140 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.697 4.030 3.623 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.531 2.709 3.879 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.834 2.526 2.682 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.260 6.346 0.885 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.833 6.477 1.940 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.268 5.580 2.491 1.00 0.00 H new ATOM 169 N VAL A 10 0.995 2.268 3.274 1.00 0.00 N ATOM 170 CA VAL A 10 0.381 1.402 4.320 1.00 0.00 C ATOM 171 C VAL A 10 -0.131 0.099 3.695 1.00 0.00 C ATOM 172 O VAL A 10 0.102 -0.979 4.204 1.00 0.00 O ATOM 173 CB VAL A 10 -0.780 2.224 4.880 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.730 1.308 5.654 1.00 0.00 C ATOM 175 CG2 VAL A 10 -0.233 3.301 5.821 1.00 0.00 C ATOM 0 H VAL A 10 0.698 3.244 3.288 1.00 0.00 H new ATOM 0 HA VAL A 10 1.093 1.121 5.096 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.320 2.696 4.059 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.557 1.895 6.053 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.119 0.540 4.986 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.191 0.836 6.475 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.059 3.888 6.221 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.307 2.828 6.641 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.444 3.955 5.271 1.00 0.00 H new ATOM 185 N HIS A 11 -0.830 0.193 2.597 1.00 0.00 N ATOM 186 CA HIS A 11 -1.361 -1.037 1.942 1.00 0.00 C ATOM 187 C HIS A 11 -0.217 -1.985 1.567 1.00 0.00 C ATOM 188 O HIS A 11 -0.059 -3.039 2.151 1.00 0.00 O ATOM 189 CB HIS A 11 -2.080 -0.540 0.688 1.00 0.00 C ATOM 190 CG HIS A 11 -3.550 -0.402 0.978 1.00 0.00 C ATOM 191 ND1 HIS A 11 -4.447 -1.435 0.753 1.00 0.00 N ATOM 192 CD2 HIS A 11 -4.292 0.638 1.477 1.00 0.00 C ATOM 193 CE1 HIS A 11 -5.667 -0.997 1.113 1.00 0.00 C ATOM 194 NE2 HIS A 11 -5.629 0.261 1.563 1.00 0.00 N ATOM 0 H HIS A 11 -1.057 1.068 2.125 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.026 -1.596 2.600 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.668 0.419 0.375 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.924 -1.238 -0.135 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.898 1.603 1.760 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.567 -1.590 1.046 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.411 0.824 1.897 1.00 0.00 H new ATOM 202 N VAL A 12 0.578 -1.625 0.597 1.00 0.00 N ATOM 203 CA VAL A 12 1.705 -2.516 0.191 1.00 0.00 C ATOM 204 C VAL A 12 2.405 -3.079 1.430 1.00 0.00 C ATOM 205 O VAL A 12 2.839 -4.214 1.446 1.00 0.00 O ATOM 206 CB VAL A 12 2.657 -1.623 -0.605 1.00 0.00 C ATOM 207 CG1 VAL A 12 2.964 -0.359 0.199 1.00 0.00 C ATOM 208 CG2 VAL A 12 3.958 -2.381 -0.877 1.00 0.00 C ATOM 0 H VAL A 12 0.498 -0.756 0.069 1.00 0.00 H new ATOM 0 HA VAL A 12 1.364 -3.368 -0.397 1.00 0.00 H new ATOM 0 HB VAL A 12 2.191 -1.348 -1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.643 0.277 -0.369 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.038 0.182 0.395 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.430 -0.634 1.145 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.638 -1.745 -1.445 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.424 -2.656 0.069 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.741 -3.282 -1.450 1.00 0.00 H new ATOM 218 N ALA A 13 2.517 -2.297 2.468 1.00 0.00 N ATOM 219 CA ALA A 13 3.189 -2.792 3.704 1.00 0.00 C ATOM 220 C ALA A 13 2.273 -3.772 4.444 1.00 0.00 C ATOM 221 O ALA A 13 2.591 -4.934 4.605 1.00 0.00 O ATOM 222 CB ALA A 13 3.435 -1.545 4.551 1.00 0.00 C ATOM 0 H ALA A 13 2.173 -1.338 2.515 1.00 0.00 H new ATOM 0 HA ALA A 13 4.116 -3.323 3.486 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.928 -1.828 5.481 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.070 -0.851 4.000 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.483 -1.065 4.777 1.00 0.00 H new ATOM 228 N LYS A 14 1.140 -3.312 4.898 1.00 0.00 N ATOM 229 CA LYS A 14 0.206 -4.218 5.628 1.00 0.00 C ATOM 230 C LYS A 14 -0.022 -5.500 4.824 1.00 0.00 C ATOM 231 O LYS A 14 -0.002 -6.592 5.359 1.00 0.00 O ATOM 232 CB LYS A 14 -1.095 -3.426 5.755 1.00 0.00 C ATOM 233 CG LYS A 14 -2.232 -4.370 6.149 1.00 0.00 C ATOM 234 CD LYS A 14 -3.550 -3.595 6.181 1.00 0.00 C ATOM 235 CE LYS A 14 -4.334 -3.865 4.895 1.00 0.00 C ATOM 236 NZ LYS A 14 -5.519 -2.968 4.973 1.00 0.00 N ATOM 0 H LYS A 14 0.820 -2.349 4.796 1.00 0.00 H new ATOM 0 HA LYS A 14 0.597 -4.518 6.600 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.984 -2.642 6.504 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.327 -2.934 4.810 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.299 -5.193 5.437 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.032 -4.809 7.126 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.139 -3.895 7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.354 -2.528 6.282 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.732 -3.648 4.013 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.634 -4.911 4.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.107 -3.095 4.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.076 -3.202 5.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.203 -1.979 5.030 1.00 0.00 H new ATOM 250 N THR A 15 -0.235 -5.377 3.543 1.00 0.00 N ATOM 251 CA THR A 15 -0.463 -6.590 2.705 1.00 0.00 C ATOM 252 C THR A 15 0.746 -7.517 2.774 1.00 0.00 C ATOM 253 O THR A 15 0.653 -8.631 3.242 1.00 0.00 O ATOM 254 CB THR A 15 -0.619 -6.070 1.290 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.378 -4.869 1.301 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.324 -7.125 0.441 1.00 0.00 C ATOM 0 H THR A 15 -0.261 -4.490 3.040 1.00 0.00 H new ATOM 0 HA THR A 15 -1.332 -7.155 3.042 1.00 0.00 H new ATOM 0 HB THR A 15 0.363 -5.862 0.866 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.772 -4.099 1.321 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.438 -6.755 -0.578 1.00 0.00 H new ATOM 0 HG22 THR A 15 -0.731 -8.039 0.431 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.307 -7.335 0.863 1.00 0.00 H new ATOM 264 N ILE A 16 1.885 -7.073 2.312 1.00 0.00 N ATOM 265 CA ILE A 16 3.085 -7.950 2.373 1.00 0.00 C ATOM 266 C ILE A 16 3.162 -8.559 3.765 1.00 0.00 C ATOM 267 O ILE A 16 3.410 -9.736 3.929 1.00 0.00 O ATOM 268 CB ILE A 16 4.278 -7.032 2.112 1.00 0.00 C ATOM 269 CG1 ILE A 16 4.261 -6.582 0.650 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.577 -7.790 2.394 1.00 0.00 C ATOM 271 CD1 ILE A 16 5.002 -5.251 0.513 1.00 0.00 C ATOM 0 H ILE A 16 2.033 -6.152 1.900 1.00 0.00 H new ATOM 0 HA ILE A 16 3.059 -8.764 1.649 1.00 0.00 H new ATOM 0 HB ILE A 16 4.216 -6.161 2.764 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.731 -7.338 0.021 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.233 -6.474 0.304 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.428 -7.135 2.208 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.590 -8.115 3.434 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.639 -8.661 1.741 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.988 -4.933 -0.529 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.512 -4.497 1.129 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.034 -5.374 0.842 1.00 0.00 H new ATOM 283 N HIS A 17 2.920 -7.765 4.770 1.00 0.00 N ATOM 284 CA HIS A 17 2.945 -8.299 6.154 1.00 0.00 C ATOM 285 C HIS A 17 1.757 -9.239 6.339 1.00 0.00 C ATOM 286 O HIS A 17 1.801 -10.167 7.121 1.00 0.00 O ATOM 287 CB HIS A 17 2.822 -7.077 7.065 1.00 0.00 C ATOM 288 CG HIS A 17 3.119 -7.476 8.484 1.00 0.00 C ATOM 289 ND1 HIS A 17 2.755 -6.690 9.566 1.00 0.00 N ATOM 290 CD2 HIS A 17 3.746 -8.578 9.015 1.00 0.00 C ATOM 291 CE1 HIS A 17 3.162 -7.323 10.683 1.00 0.00 C ATOM 292 NE2 HIS A 17 3.771 -8.479 10.403 1.00 0.00 N ATOM 0 H HIS A 17 2.706 -6.771 4.690 1.00 0.00 H new ATOM 0 HA HIS A 17 3.852 -8.861 6.377 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.514 -6.299 6.743 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.818 -6.659 6.996 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.157 -9.396 8.442 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.014 -6.943 11.683 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.169 -9.146 11.065 1.00 0.00 H new ATOM 300 N ARG A 18 0.698 -9.020 5.601 1.00 0.00 N ATOM 301 CA ARG A 18 -0.481 -9.922 5.720 1.00 0.00 C ATOM 302 C ARG A 18 -0.223 -11.184 4.898 1.00 0.00 C ATOM 303 O ARG A 18 -0.472 -12.289 5.335 1.00 0.00 O ATOM 304 CB ARG A 18 -1.659 -9.134 5.148 1.00 0.00 C ATOM 305 CG ARG A 18 -2.968 -9.723 5.671 1.00 0.00 C ATOM 306 CD ARG A 18 -3.589 -10.608 4.591 1.00 0.00 C ATOM 307 NE ARG A 18 -5.054 -10.573 4.858 1.00 0.00 N ATOM 308 CZ ARG A 18 -5.876 -10.159 3.934 1.00 0.00 C ATOM 309 NH1 ARG A 18 -5.511 -9.211 3.112 1.00 0.00 N ATOM 310 NH2 ARG A 18 -7.063 -10.691 3.830 1.00 0.00 N ATOM 0 H ARG A 18 0.601 -8.261 4.927 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.678 -10.228 6.748 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.581 -8.085 5.432 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.641 -9.171 4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.783 -10.306 6.573 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.657 -8.924 5.943 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.361 -10.232 3.594 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.202 -11.626 4.644 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.414 -10.873 5.764 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.583 -8.795 3.193 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.154 -8.887 2.389 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.348 -11.431 4.472 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.706 -10.367 3.107 1.00 0.00 H new ATOM 324 N LEU A 19 0.292 -11.020 3.711 1.00 0.00 N ATOM 325 CA LEU A 19 0.591 -12.200 2.857 1.00 0.00 C ATOM 326 C LEU A 19 1.802 -12.936 3.427 1.00 0.00 C ATOM 327 O LEU A 19 1.916 -14.141 3.327 1.00 0.00 O ATOM 328 CB LEU A 19 0.906 -11.618 1.477 1.00 0.00 C ATOM 329 CG LEU A 19 1.472 -12.714 0.573 1.00 0.00 C ATOM 330 CD1 LEU A 19 0.323 -13.536 -0.014 1.00 0.00 C ATOM 331 CD2 LEU A 19 2.269 -12.071 -0.565 1.00 0.00 C ATOM 0 H LEU A 19 0.519 -10.116 3.296 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.232 -12.914 2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.003 -11.198 1.034 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.624 -10.803 1.570 1.00 0.00 H new ATOM 0 HG LEU A 19 2.124 -13.365 1.155 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.727 -14.317 -0.658 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.248 -13.992 0.795 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.329 -12.886 -0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.674 -12.850 -1.211 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.614 -11.421 -1.146 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.087 -11.483 -0.149 1.00 0.00 H new ATOM 343 N VAL A 20 2.706 -12.214 4.034 1.00 0.00 N ATOM 344 CA VAL A 20 3.909 -12.868 4.623 1.00 0.00 C ATOM 345 C VAL A 20 3.515 -13.658 5.874 1.00 0.00 C ATOM 346 O VAL A 20 4.056 -14.710 6.152 1.00 0.00 O ATOM 347 CB VAL A 20 4.854 -11.719 4.982 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.896 -12.201 5.994 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.564 -11.235 3.715 1.00 0.00 C ATOM 0 H VAL A 20 2.663 -11.201 4.147 1.00 0.00 H new ATOM 0 HA VAL A 20 4.377 -13.573 3.936 1.00 0.00 H new ATOM 0 HB VAL A 20 4.280 -10.902 5.419 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.566 -11.379 6.246 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.393 -12.549 6.896 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.472 -13.019 5.561 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.238 -10.416 3.966 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.135 -12.056 3.282 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.824 -10.888 2.994 1.00 0.00 H new ATOM 359 N THR A 21 2.575 -13.161 6.631 1.00 0.00 N ATOM 360 CA THR A 21 2.150 -13.889 7.861 1.00 0.00 C ATOM 361 C THR A 21 1.184 -15.021 7.498 1.00 0.00 C ATOM 362 O THR A 21 0.973 -15.940 8.264 1.00 0.00 O ATOM 363 CB THR A 21 1.454 -12.837 8.728 1.00 0.00 C ATOM 364 OG1 THR A 21 1.320 -13.335 10.052 1.00 0.00 O ATOM 365 CG2 THR A 21 0.069 -12.526 8.156 1.00 0.00 C ATOM 0 H THR A 21 2.084 -12.285 6.452 1.00 0.00 H new ATOM 0 HA THR A 21 2.991 -14.348 8.381 1.00 0.00 H new ATOM 0 HB THR A 21 2.050 -11.924 8.737 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.876 -12.663 10.611 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.421 -11.777 8.777 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.172 -12.144 7.140 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.532 -13.435 8.142 1.00 0.00 H new ATOM 373 N GLY A 22 0.597 -14.960 6.333 1.00 0.00 N ATOM 374 CA GLY A 22 -0.355 -16.031 5.921 1.00 0.00 C ATOM 375 C GLY A 22 0.404 -17.131 5.179 1.00 0.00 C ATOM 376 O GLY A 22 0.494 -18.225 5.712 1.00 0.00 O ATOM 377 OXT GLY A 22 0.884 -16.864 4.090 1.00 0.00 O ATOM 0 H GLY A 22 0.735 -14.216 5.650 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.853 -16.446 6.797 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.132 -15.615 5.280 1.00 0.00 H new TER 381 GLY A 22