USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 158 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 GLU N :NH3+ -134:sc= 0.00306 (180deg=-0.257) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.387) USER MOD Single : A 5 HIS : no HD1:sc= -0.237 X(o=-0.24,f=-0.056) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.25) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -13.780 -2.088 -0.987 1.00 0.00 N ATOM 8 CA GLU A 1 -14.161 -0.654 -0.897 1.00 0.00 C ATOM 9 C GLU A 1 -12.942 0.313 -0.757 1.00 0.00 C ATOM 10 O GLU A 1 -11.788 -0.018 -1.053 1.00 0.00 O ATOM 11 CB GLU A 1 -15.202 -0.532 0.265 1.00 0.00 C ATOM 12 CG GLU A 1 -16.571 -1.177 0.006 1.00 0.00 C ATOM 13 CD GLU A 1 -17.495 -1.149 1.226 1.00 0.00 C ATOM 14 OE1 GLU A 1 -18.316 -0.257 1.434 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.299 -2.228 2.050 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.310 -2.540 -1.759 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.760 -2.165 -1.176 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.002 -2.563 -0.089 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.612 -0.329 -1.834 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.773 -0.982 1.160 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.355 0.525 0.481 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.057 -0.660 -0.821 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.424 -2.211 -0.306 1.00 0.00 H new ATOM 23 N SER A 2 -13.246 1.538 -0.296 1.00 0.00 N ATOM 24 CA SER A 2 -12.260 2.627 -0.082 1.00 0.00 C ATOM 25 C SER A 2 -11.131 2.222 0.873 1.00 0.00 C ATOM 26 O SER A 2 -9.967 2.326 0.497 1.00 0.00 O ATOM 27 CB SER A 2 -12.993 3.897 0.366 1.00 0.00 C ATOM 28 OG SER A 2 -12.158 5.044 0.266 1.00 0.00 O ATOM 0 H SER A 2 -14.199 1.811 -0.055 1.00 0.00 H new ATOM 0 HA SER A 2 -11.762 2.835 -1.029 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.883 4.039 -0.246 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.330 3.780 1.396 1.00 0.00 H new ATOM 0 HG SER A 2 -12.655 5.837 0.557 1.00 0.00 H new ATOM 34 N ALA A 3 -11.500 1.745 2.076 1.00 0.00 N ATOM 35 CA ALA A 3 -10.515 1.251 3.080 1.00 0.00 C ATOM 36 C ALA A 3 -9.907 -0.182 2.856 1.00 0.00 C ATOM 37 O ALA A 3 -9.371 -0.842 3.751 1.00 0.00 O ATOM 38 CB ALA A 3 -11.152 1.381 4.461 1.00 0.00 C ATOM 0 H ALA A 3 -12.470 1.688 2.385 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.633 1.882 2.967 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.453 1.026 5.219 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.395 2.426 4.653 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.063 0.784 4.499 1.00 0.00 H new ATOM 44 N LYS A 4 -10.038 -0.603 1.606 1.00 0.00 N ATOM 45 CA LYS A 4 -9.544 -1.847 0.984 1.00 0.00 C ATOM 46 C LYS A 4 -8.956 -1.610 -0.470 1.00 0.00 C ATOM 47 O LYS A 4 -8.717 -2.543 -1.239 1.00 0.00 O ATOM 48 CB LYS A 4 -10.607 -2.970 1.070 1.00 0.00 C ATOM 49 CG LYS A 4 -10.027 -4.400 1.140 1.00 0.00 C ATOM 50 CD LYS A 4 -11.053 -5.552 1.038 1.00 0.00 C ATOM 51 CE LYS A 4 -12.062 -5.709 2.197 1.00 0.00 C ATOM 52 NZ LYS A 4 -13.218 -4.797 2.099 1.00 0.00 N ATOM 0 H LYS A 4 -10.541 -0.033 0.926 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.689 -2.198 1.562 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.226 -2.800 1.951 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.262 -2.900 0.202 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.299 -4.516 0.337 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.484 -4.505 2.079 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.618 -5.419 0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.501 -6.487 0.943 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.422 -6.738 2.218 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.548 -5.531 3.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.045 -5.235 2.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.995 -3.901 2.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.429 -4.611 1.098 1.00 0.00 H new ATOM 65 N HIS A 5 -8.752 -0.325 -0.801 1.00 0.00 N ATOM 66 CA HIS A 5 -8.162 0.241 -2.030 1.00 0.00 C ATOM 67 C HIS A 5 -7.023 1.181 -1.511 1.00 0.00 C ATOM 68 O HIS A 5 -5.934 1.143 -2.086 1.00 0.00 O ATOM 69 CB HIS A 5 -9.173 0.886 -3.001 1.00 0.00 C ATOM 70 CG HIS A 5 -8.492 1.216 -4.328 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.161 2.502 -4.743 1.00 0.00 N ATOM 72 CD2 HIS A 5 -7.912 0.254 -5.173 1.00 0.00 C ATOM 73 CE1 HIS A 5 -7.396 2.180 -5.839 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.199 0.870 -6.181 1.00 0.00 N ATOM 0 H HIS A 5 -9.021 0.417 -0.155 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.762 -0.535 -2.683 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.009 0.207 -3.171 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.585 1.794 -2.559 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.010 -0.815 -5.051 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.949 2.964 -6.432 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.676 0.465 -6.957 1.00 0.00 H new ATOM 82 N MET A 6 -7.263 2.056 -0.494 1.00 0.00 N ATOM 83 CA MET A 6 -6.238 2.926 0.117 1.00 0.00 C ATOM 84 C MET A 6 -5.298 1.987 0.913 1.00 0.00 C ATOM 85 O MET A 6 -4.102 2.045 0.673 1.00 0.00 O ATOM 86 CB MET A 6 -6.818 4.118 0.930 1.00 0.00 C ATOM 87 CG MET A 6 -7.761 3.845 2.114 1.00 0.00 C ATOM 88 SD MET A 6 -7.670 5.209 3.300 1.00 0.00 S ATOM 89 CE MET A 6 -9.028 4.781 4.407 1.00 0.00 C ATOM 0 H MET A 6 -8.187 2.172 -0.077 1.00 0.00 H new ATOM 0 HA MET A 6 -5.671 3.454 -0.650 1.00 0.00 H new ATOM 0 HB2 MET A 6 -5.974 4.693 1.311 1.00 0.00 H new ATOM 0 HB3 MET A 6 -7.352 4.761 0.230 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.784 3.730 1.756 1.00 0.00 H new ATOM 0 HG3 MET A 6 -7.486 2.909 2.601 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.103 5.529 5.196 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.961 4.752 3.844 1.00 0.00 H new ATOM 0 HE3 MET A 6 -8.842 3.803 4.850 1.00 0.00 H new ATOM 99 N PHE A 7 -5.820 1.111 1.796 1.00 0.00 N ATOM 100 CA PHE A 7 -5.035 0.116 2.563 1.00 0.00 C ATOM 101 C PHE A 7 -4.315 -0.908 1.636 1.00 0.00 C ATOM 102 O PHE A 7 -3.207 -1.335 1.965 1.00 0.00 O ATOM 103 CB PHE A 7 -6.001 -0.564 3.560 1.00 0.00 C ATOM 104 CG PHE A 7 -6.058 0.114 4.930 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.130 -0.225 5.918 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.010 1.106 5.187 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.151 0.425 7.147 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.030 1.753 6.417 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.101 1.414 7.399 1.00 0.00 C ATOM 0 H PHE A 7 -6.818 1.073 2.001 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.230 0.611 3.107 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.002 -0.576 3.130 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.699 -1.603 3.692 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.395 -0.993 5.727 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.731 1.370 4.428 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.430 0.163 7.908 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.766 2.519 6.612 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.117 1.917 8.355 1.00 0.00 H new ATOM 119 N ASP A 8 -4.947 -1.300 0.505 1.00 0.00 N ATOM 120 CA ASP A 8 -4.337 -2.223 -0.499 1.00 0.00 C ATOM 121 C ASP A 8 -3.094 -1.532 -1.148 1.00 0.00 C ATOM 122 O ASP A 8 -2.028 -2.148 -1.235 1.00 0.00 O ATOM 123 CB ASP A 8 -5.398 -2.582 -1.565 1.00 0.00 C ATOM 124 CG ASP A 8 -5.032 -3.755 -2.484 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.528 -3.611 -3.597 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.327 -4.969 -1.919 1.00 0.00 O ATOM 0 H ASP A 8 -5.887 -0.992 0.258 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.004 -3.143 -0.018 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.334 -2.817 -1.058 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.582 -1.702 -2.182 1.00 0.00 H new ATOM 132 N ARG A 9 -3.262 -0.254 -1.583 1.00 0.00 N ATOM 133 CA ARG A 9 -2.172 0.567 -2.165 1.00 0.00 C ATOM 134 C ARG A 9 -1.091 0.833 -1.092 1.00 0.00 C ATOM 135 O ARG A 9 0.052 0.427 -1.292 1.00 0.00 O ATOM 136 CB ARG A 9 -2.668 1.878 -2.827 1.00 0.00 C ATOM 137 CG ARG A 9 -3.625 1.766 -4.044 1.00 0.00 C ATOM 138 CD ARG A 9 -3.055 1.154 -5.342 1.00 0.00 C ATOM 139 NE ARG A 9 -3.037 -0.330 -5.313 1.00 0.00 N ATOM 140 CZ ARG A 9 -2.547 -1.111 -6.294 1.00 0.00 C ATOM 141 NH1 ARG A 9 -2.019 -0.644 -7.424 1.00 0.00 N ATOM 142 NH2 ARG A 9 -2.594 -2.419 -6.124 1.00 0.00 N ATOM 0 H ARG A 9 -4.157 0.233 -1.539 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.732 -0.007 -2.980 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.170 2.469 -2.061 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.792 2.444 -3.143 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.487 1.171 -3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.993 2.765 -4.276 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.651 1.490 -6.190 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.041 1.523 -5.499 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.424 -0.792 -4.490 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.968 0.362 -7.586 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.665 -1.292 -8.128 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.993 -2.808 -5.270 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.232 -3.041 -6.847 1.00 0.00 H new ATOM 155 N ILE A 10 -1.450 1.447 0.053 1.00 0.00 N ATOM 156 CA ILE A 10 -0.529 1.712 1.208 1.00 0.00 C ATOM 157 C ILE A 10 0.334 0.465 1.602 1.00 0.00 C ATOM 158 O ILE A 10 1.536 0.591 1.852 1.00 0.00 O ATOM 159 CB ILE A 10 -1.432 2.297 2.338 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.864 3.749 1.996 1.00 0.00 C ATOM 161 CG2 ILE A 10 -0.897 2.193 3.777 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.077 4.258 2.771 1.00 0.00 C ATOM 0 H ILE A 10 -2.399 1.783 0.217 1.00 0.00 H new ATOM 0 HA ILE A 10 0.248 2.435 0.959 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.300 1.638 2.350 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.024 4.417 2.186 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.082 3.806 0.930 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.617 2.635 4.466 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.745 1.145 4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.051 2.726 3.852 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.302 5.279 2.464 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.935 3.619 2.564 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.860 4.239 3.839 1.00 0.00 H new ATOM 174 N GLY A 11 -0.321 -0.713 1.637 1.00 0.00 N ATOM 175 CA GLY A 11 0.323 -2.014 1.920 1.00 0.00 C ATOM 176 C GLY A 11 1.475 -2.442 0.969 1.00 0.00 C ATOM 177 O GLY A 11 2.274 -3.302 1.340 1.00 0.00 O ATOM 0 H GLY A 11 -1.324 -0.790 1.468 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.714 -1.987 2.937 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.445 -2.787 1.894 1.00 0.00 H new ATOM 181 N LYS A 12 1.474 -1.913 -0.269 1.00 0.00 N ATOM 182 CA LYS A 12 2.518 -2.137 -1.297 1.00 0.00 C ATOM 183 C LYS A 12 2.798 -0.829 -2.129 1.00 0.00 C ATOM 184 O LYS A 12 2.879 -0.830 -3.360 1.00 0.00 O ATOM 185 CB LYS A 12 2.226 -3.427 -2.116 1.00 0.00 C ATOM 186 CG LYS A 12 3.431 -3.974 -2.911 1.00 0.00 C ATOM 187 CD LYS A 12 3.132 -5.300 -3.642 1.00 0.00 C ATOM 188 CE LYS A 12 4.323 -5.883 -4.430 1.00 0.00 C ATOM 189 NZ LYS A 12 4.668 -5.102 -5.635 1.00 0.00 N ATOM 0 H LYS A 12 0.727 -1.300 -0.595 1.00 0.00 H new ATOM 0 HA LYS A 12 3.474 -2.341 -0.814 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.876 -4.202 -1.434 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.412 -3.223 -2.811 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.744 -3.228 -3.641 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.268 -4.124 -2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.803 -6.037 -2.909 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.301 -5.141 -4.330 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.193 -5.931 -3.776 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.089 -6.906 -4.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.475 -5.547 -6.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.851 -5.077 -6.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.922 -4.132 -5.359 1.00 0.00 H new ATOM 202 N ASP A 13 2.981 0.287 -1.396 1.00 0.00 N ATOM 203 CA ASP A 13 3.313 1.640 -1.906 1.00 0.00 C ATOM 204 C ASP A 13 4.344 2.116 -0.896 1.00 0.00 C ATOM 205 O ASP A 13 5.469 2.399 -1.312 1.00 0.00 O ATOM 206 CB ASP A 13 2.111 2.564 -2.099 1.00 0.00 C ATOM 207 CG ASP A 13 2.359 3.788 -2.984 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.600 4.909 -2.537 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.285 3.486 -4.320 1.00 0.00 O ATOM 0 H ASP A 13 2.898 0.273 -0.379 1.00 0.00 H new ATOM 0 HA ASP A 13 3.697 1.633 -2.926 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.294 1.985 -2.530 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.777 2.907 -1.120 1.00 0.00 H new ATOM 215 N VAL A 14 3.950 2.310 0.382 1.00 0.00 N ATOM 216 CA VAL A 14 4.932 2.683 1.434 1.00 0.00 C ATOM 217 C VAL A 14 5.265 1.439 2.338 1.00 0.00 C ATOM 218 O VAL A 14 5.276 1.395 3.570 1.00 0.00 O ATOM 219 CB VAL A 14 4.617 3.987 2.172 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.576 5.152 1.177 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.332 3.912 3.017 1.00 0.00 C ATOM 0 H VAL A 14 2.988 2.219 0.708 1.00 0.00 H new ATOM 0 HA VAL A 14 5.864 2.953 0.937 1.00 0.00 H new ATOM 0 HB VAL A 14 5.422 4.159 2.887 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.351 6.077 1.709 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.544 5.243 0.683 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.804 4.966 0.431 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.167 4.868 3.513 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.484 3.688 2.370 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.435 3.127 3.766 1.00 0.00 H new ATOM 231 N TYR A 15 5.590 0.453 1.527 1.00 0.00 N ATOM 232 CA TYR A 15 6.037 -0.907 1.818 1.00 0.00 C ATOM 233 C TYR A 15 6.929 -1.224 0.576 1.00 0.00 C ATOM 234 O TYR A 15 8.016 -1.766 0.779 1.00 0.00 O ATOM 235 CB TYR A 15 4.919 -1.925 2.109 1.00 0.00 C ATOM 236 CG TYR A 15 5.449 -3.351 2.340 1.00 0.00 C ATOM 237 CD1 TYR A 15 6.055 -3.684 3.556 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.470 -4.274 1.287 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.676 -4.919 3.717 1.00 0.00 C ATOM 240 CE2 TYR A 15 6.094 -5.508 1.449 1.00 0.00 C ATOM 241 CZ TYR A 15 6.696 -5.832 2.664 1.00 0.00 C ATOM 242 OH TYR A 15 7.337 -7.037 2.811 1.00 0.00 O ATOM 0 H TYR A 15 5.543 0.599 0.519 1.00 0.00 H new ATOM 0 HA TYR A 15 6.577 -0.985 2.762 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.362 -1.603 2.989 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.218 -1.935 1.274 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.041 -2.979 4.374 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.001 -4.028 0.346 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.143 -5.170 4.658 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.112 -6.215 0.633 1.00 0.00 H new ATOM 0 HH TYR A 15 7.255 -7.555 1.983 1.00 0.00 H new ATOM 252 N ASP A 16 6.471 -0.976 -0.687 1.00 0.00 N ATOM 253 CA ASP A 16 7.301 -1.189 -1.894 1.00 0.00 C ATOM 254 C ASP A 16 8.399 -0.087 -1.952 1.00 0.00 C ATOM 255 O ASP A 16 9.551 -0.434 -2.231 1.00 0.00 O ATOM 256 CB ASP A 16 6.438 -1.359 -3.152 1.00 0.00 C ATOM 257 CG ASP A 16 7.178 -1.890 -4.385 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.624 -1.164 -5.273 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.285 -3.258 -4.377 1.00 0.00 O ATOM 0 H ASP A 16 5.533 -0.629 -0.886 1.00 0.00 H new ATOM 0 HA ASP A 16 7.835 -2.137 -1.841 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.617 -2.038 -2.921 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.994 -0.395 -3.402 1.00 0.00 H new ATOM 265 N LYS A 17 8.068 1.211 -1.716 1.00 0.00 N ATOM 266 CA LYS A 17 9.094 2.285 -1.681 1.00 0.00 C ATOM 267 C LYS A 17 9.935 2.235 -0.335 1.00 0.00 C ATOM 268 O LYS A 17 10.963 2.908 -0.234 1.00 0.00 O ATOM 269 CB LYS A 17 8.463 3.675 -1.953 1.00 0.00 C ATOM 270 CG LYS A 17 8.001 3.864 -3.421 1.00 0.00 C ATOM 271 CD LYS A 17 7.477 5.265 -3.807 1.00 0.00 C ATOM 272 CE LYS A 17 6.014 5.581 -3.434 1.00 0.00 C ATOM 273 NZ LYS A 17 5.841 5.953 -2.021 1.00 0.00 N ATOM 0 H LYS A 17 7.115 1.534 -1.550 1.00 0.00 H new ATOM 0 HA LYS A 17 9.802 2.108 -2.490 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.609 3.814 -1.290 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.188 4.450 -1.705 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.838 3.621 -4.075 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.215 3.138 -3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.118 6.010 -3.336 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.588 5.385 -4.885 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.653 6.395 -4.063 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.395 4.711 -3.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.071 5.391 -1.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.723 5.767 -1.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.607 6.964 -1.954 1.00 0.00 H new ATOM 286 N VAL A 18 9.494 1.429 0.671 1.00 0.00 N ATOM 287 CA VAL A 18 10.162 1.205 1.977 1.00 0.00 C ATOM 288 C VAL A 18 11.214 0.072 1.840 1.00 0.00 C ATOM 289 O VAL A 18 12.376 0.284 2.201 1.00 0.00 O ATOM 290 CB VAL A 18 9.137 1.075 3.152 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.681 0.500 4.464 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.385 2.387 3.447 1.00 0.00 C ATOM 0 H VAL A 18 8.627 0.898 0.587 1.00 0.00 H new ATOM 0 HA VAL A 18 10.732 2.088 2.267 1.00 0.00 H new ATOM 0 HB VAL A 18 8.444 0.332 2.758 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.880 0.458 5.203 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.066 -0.505 4.289 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.484 1.137 4.835 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.690 2.230 4.272 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.100 3.163 3.718 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.832 2.697 2.560 1.00 0.00 H new ATOM 302 N LYS A 19 10.814 -1.115 1.344 1.00 0.00 N ATOM 303 CA LYS A 19 11.733 -2.258 1.107 1.00 0.00 C ATOM 304 C LYS A 19 12.843 -1.982 0.019 1.00 0.00 C ATOM 305 O LYS A 19 13.811 -2.742 -0.065 1.00 0.00 O ATOM 306 CB LYS A 19 10.834 -3.474 0.746 1.00 0.00 C ATOM 307 CG LYS A 19 11.508 -4.861 0.828 1.00 0.00 C ATOM 308 CD LYS A 19 10.510 -6.014 0.597 1.00 0.00 C ATOM 309 CE LYS A 19 11.166 -7.402 0.703 1.00 0.00 C ATOM 310 NZ LYS A 19 10.181 -8.479 0.493 1.00 0.00 N ATOM 0 H LYS A 19 9.845 -1.314 1.095 1.00 0.00 H new ATOM 0 HA LYS A 19 12.317 -2.450 2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.970 -3.472 1.410 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.457 -3.334 -0.267 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.304 -4.919 0.086 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.974 -4.978 1.806 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.704 -5.942 1.327 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.058 -5.905 -0.389 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.963 -7.487 -0.035 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.627 -7.514 1.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.654 -9.402 0.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.434 -8.411 1.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.760 -8.384 -0.453 1.00 0.00 H new