USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 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 Set 1.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -153:sc=-0.00766 (180deg=-0.858) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0744 X(o=-0.074,f=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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -14.193 -1.746 -1.221 1.00 0.00 N ATOM 8 CA GLU A 1 -14.237 -0.280 -1.441 1.00 0.00 C ATOM 9 C GLU A 1 -12.921 0.494 -1.087 1.00 0.00 C ATOM 10 O GLU A 1 -11.808 -0.036 -1.195 1.00 0.00 O ATOM 11 CB GLU A 1 -15.574 0.207 -0.790 1.00 0.00 C ATOM 12 CG GLU A 1 -16.914 -0.184 -1.457 1.00 0.00 C ATOM 13 CD GLU A 1 -17.415 -1.606 -1.183 1.00 0.00 C ATOM 14 OE1 GLU A 1 -17.384 -2.508 -2.020 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.893 -1.752 0.094 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.861 -2.214 -1.866 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.231 -2.096 -1.405 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.456 -1.957 -0.237 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.257 -0.034 -2.503 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.596 -0.163 0.235 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.537 1.295 -0.736 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.679 0.519 -1.127 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.810 -0.059 -2.535 1.00 0.00 H new ATOM 23 N SER A 2 -13.078 1.763 -0.674 1.00 0.00 N ATOM 24 CA SER A 2 -11.979 2.668 -0.244 1.00 0.00 C ATOM 25 C SER A 2 -11.003 2.077 0.795 1.00 0.00 C ATOM 26 O SER A 2 -9.798 2.306 0.702 1.00 0.00 O ATOM 27 CB SER A 2 -12.618 3.956 0.286 1.00 0.00 C ATOM 28 OG SER A 2 -11.686 5.030 0.321 1.00 0.00 O ATOM 0 H SER A 2 -13.995 2.207 -0.626 1.00 0.00 H new ATOM 0 HA SER A 2 -11.353 2.849 -1.118 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.464 4.229 -0.345 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.010 3.782 1.288 1.00 0.00 H new ATOM 0 HG SER A 2 -12.128 5.835 0.662 1.00 0.00 H new ATOM 34 N ALA A 3 -11.551 1.339 1.777 1.00 0.00 N ATOM 35 CA ALA A 3 -10.727 0.657 2.815 1.00 0.00 C ATOM 36 C ALA A 3 -9.986 -0.674 2.467 1.00 0.00 C ATOM 37 O ALA A 3 -9.413 -1.363 3.315 1.00 0.00 O ATOM 38 CB ALA A 3 -11.566 0.523 4.084 1.00 0.00 C ATOM 0 H ALA A 3 -12.555 1.194 1.881 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.868 1.317 2.936 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.980 0.026 4.857 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.860 1.513 4.432 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.458 -0.066 3.870 1.00 0.00 H new ATOM 44 N LYS A 4 -10.038 -0.974 1.181 1.00 0.00 N ATOM 45 CA LYS A 4 -9.397 -2.103 0.474 1.00 0.00 C ATOM 46 C LYS A 4 -8.861 -1.678 -0.956 1.00 0.00 C ATOM 47 O LYS A 4 -8.625 -2.504 -1.841 1.00 0.00 O ATOM 48 CB LYS A 4 -10.278 -3.373 0.393 1.00 0.00 C ATOM 49 CG LYS A 4 -10.685 -4.072 1.710 1.00 0.00 C ATOM 50 CD LYS A 4 -9.516 -4.720 2.481 1.00 0.00 C ATOM 51 CE LYS A 4 -9.974 -5.407 3.779 1.00 0.00 C ATOM 52 NZ LYS A 4 -8.841 -6.022 4.494 1.00 0.00 N ATOM 0 H LYS A 4 -10.573 -0.392 0.536 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.539 -2.376 1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.192 -3.109 -0.139 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.751 -4.103 -0.221 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.170 -3.342 2.358 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.425 -4.840 1.485 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.024 -5.452 1.840 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.775 -3.957 2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.461 -4.677 4.426 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.716 -6.171 3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.185 -6.476 5.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.392 -6.736 3.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.145 -5.289 4.738 1.00 0.00 H new ATOM 65 N HIS A 5 -8.685 -0.361 -1.136 1.00 0.00 N ATOM 66 CA HIS A 5 -8.145 0.342 -2.319 1.00 0.00 C ATOM 67 C HIS A 5 -7.015 1.260 -1.766 1.00 0.00 C ATOM 68 O HIS A 5 -5.928 1.274 -2.347 1.00 0.00 O ATOM 69 CB HIS A 5 -9.188 1.102 -3.180 1.00 0.00 C ATOM 70 CG HIS A 5 -10.229 0.255 -3.919 1.00 0.00 C ATOM 71 ND1 HIS A 5 -11.476 0.753 -4.290 1.00 0.00 N ATOM 72 CD2 HIS A 5 -10.087 -1.080 -4.345 1.00 0.00 C ATOM 73 CE1 HIS A 5 -11.992 -0.371 -4.887 1.00 0.00 C ATOM 74 NE2 HIS A 5 -11.240 -1.511 -4.971 1.00 0.00 N ATOM 0 H HIS A 5 -8.936 0.298 -0.399 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.770 -0.384 -3.041 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.718 1.801 -2.532 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.650 1.697 -3.918 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.201 -1.682 -4.202 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.993 -0.355 -5.291 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.466 -2.418 -5.379 1.00 0.00 H new ATOM 82 N MET A 6 -7.258 2.050 -0.685 1.00 0.00 N ATOM 83 CA MET A 6 -6.249 2.903 -0.026 1.00 0.00 C ATOM 84 C MET A 6 -5.341 1.924 0.751 1.00 0.00 C ATOM 85 O MET A 6 -4.138 1.988 0.543 1.00 0.00 O ATOM 86 CB MET A 6 -6.859 4.023 0.855 1.00 0.00 C ATOM 87 CG MET A 6 -7.950 4.858 0.163 1.00 0.00 C ATOM 88 SD MET A 6 -7.763 6.611 0.578 1.00 0.00 S ATOM 89 CE MET A 6 -8.965 7.359 -0.539 1.00 0.00 C ATOM 0 H MET A 6 -8.177 2.108 -0.246 1.00 0.00 H new ATOM 0 HA MET A 6 -5.677 3.475 -0.757 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.280 3.572 1.754 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.059 4.690 1.178 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.888 4.725 -0.917 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.935 4.508 0.471 1.00 0.00 H new ATOM 0 HE1 MET A 6 -8.966 8.440 -0.401 1.00 0.00 H new ATOM 0 HE2 MET A 6 -8.699 7.125 -1.570 1.00 0.00 H new ATOM 0 HE3 MET A 6 -9.958 6.964 -0.322 1.00 0.00 H new ATOM 99 N PHE A 7 -5.889 1.021 1.596 1.00 0.00 N ATOM 100 CA PHE A 7 -5.115 -0.009 2.330 1.00 0.00 C ATOM 101 C PHE A 7 -4.374 -0.982 1.362 1.00 0.00 C ATOM 102 O PHE A 7 -3.281 -1.438 1.701 1.00 0.00 O ATOM 103 CB PHE A 7 -6.081 -0.767 3.267 1.00 0.00 C ATOM 104 CG PHE A 7 -6.271 -0.114 4.637 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.420 -0.440 5.696 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.278 0.837 4.829 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.573 0.181 6.931 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.431 1.455 6.064 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.579 1.128 7.118 1.00 0.00 C ATOM 0 H PHE A 7 -6.890 0.986 1.790 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.337 0.477 2.919 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.052 -0.849 2.779 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.709 -1.782 3.410 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.642 -1.176 5.555 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.939 1.092 4.014 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.911 -0.071 7.747 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.210 2.189 6.208 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.698 1.608 8.078 1.00 0.00 H new ATOM 119 N ASP A 8 -4.968 -1.299 0.184 1.00 0.00 N ATOM 120 CA ASP A 8 -4.321 -2.167 -0.848 1.00 0.00 C ATOM 121 C ASP A 8 -3.051 -1.443 -1.400 1.00 0.00 C ATOM 122 O ASP A 8 -1.977 -2.047 -1.459 1.00 0.00 O ATOM 123 CB ASP A 8 -5.331 -2.467 -1.978 1.00 0.00 C ATOM 124 CG ASP A 8 -4.913 -3.573 -2.957 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.360 -3.349 -4.033 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.224 -4.825 -2.491 1.00 0.00 O ATOM 0 H ASP A 8 -5.896 -0.968 -0.081 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.015 -3.116 -0.407 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.283 -2.745 -1.527 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.502 -1.550 -2.543 1.00 0.00 H new ATOM 132 N ARG A 9 -3.211 -0.149 -1.785 1.00 0.00 N ATOM 133 CA ARG A 9 -2.105 0.711 -2.274 1.00 0.00 C ATOM 134 C ARG A 9 -1.060 0.915 -1.158 1.00 0.00 C ATOM 135 O ARG A 9 0.089 0.516 -1.342 1.00 0.00 O ATOM 136 CB ARG A 9 -2.601 2.066 -2.823 1.00 0.00 C ATOM 137 CG ARG A 9 -3.304 1.984 -4.200 1.00 0.00 C ATOM 138 CD ARG A 9 -3.947 3.303 -4.683 1.00 0.00 C ATOM 139 NE ARG A 9 -2.954 4.333 -5.090 1.00 0.00 N ATOM 140 CZ ARG A 9 -2.612 5.419 -4.368 1.00 0.00 C ATOM 141 NH1 ARG A 9 -3.128 5.718 -3.177 1.00 0.00 N ATOM 142 NH2 ARG A 9 -1.707 6.238 -4.871 1.00 0.00 N ATOM 0 H ARG A 9 -4.113 0.326 -1.764 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.638 0.194 -3.112 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.292 2.504 -2.103 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.751 2.744 -2.903 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.577 1.658 -4.944 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.077 1.217 -4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.604 3.090 -5.526 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.572 3.707 -3.886 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.493 4.207 -5.991 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.828 5.107 -2.757 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.823 6.558 -2.685 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.289 6.040 -5.780 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.426 7.069 -4.351 1.00 0.00 H new ATOM 155 N ILE A 10 -1.459 1.470 0.001 1.00 0.00 N ATOM 156 CA ILE A 10 -0.582 1.675 1.201 1.00 0.00 C ATOM 157 C ILE A 10 0.278 0.415 1.558 1.00 0.00 C ATOM 158 O ILE A 10 1.471 0.535 1.849 1.00 0.00 O ATOM 159 CB ILE A 10 -1.527 2.197 2.327 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.961 3.661 2.043 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.037 2.026 3.775 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.204 4.125 2.796 1.00 0.00 C ATOM 0 H ILE A 10 -2.413 1.799 0.147 1.00 0.00 H new ATOM 0 HA ILE A 10 0.199 2.413 1.018 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.390 1.532 2.278 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.134 4.324 2.295 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.142 3.769 0.974 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.782 2.428 4.461 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.884 0.967 3.985 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.097 2.561 3.907 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.425 5.159 2.531 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.050 3.492 2.527 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.026 4.056 3.869 1.00 0.00 H new ATOM 174 N GLY A 11 -0.370 -0.765 1.510 1.00 0.00 N ATOM 175 CA GLY A 11 0.274 -2.074 1.746 1.00 0.00 C ATOM 176 C GLY A 11 1.456 -2.441 0.809 1.00 0.00 C ATOM 177 O GLY A 11 2.266 -3.290 1.180 1.00 0.00 O ATOM 0 H GLY A 11 -1.366 -0.838 1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.634 -2.097 2.775 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.486 -2.850 1.657 1.00 0.00 H new ATOM 181 N LYS A 12 1.468 -1.884 -0.418 1.00 0.00 N ATOM 182 CA LYS A 12 2.544 -2.054 -1.427 1.00 0.00 C ATOM 183 C LYS A 12 2.873 -0.700 -2.158 1.00 0.00 C ATOM 184 O LYS A 12 3.047 -0.637 -3.379 1.00 0.00 O ATOM 185 CB LYS A 12 2.292 -3.240 -2.404 1.00 0.00 C ATOM 186 CG LYS A 12 2.311 -4.654 -1.782 1.00 0.00 C ATOM 187 CD LYS A 12 2.152 -5.778 -2.828 1.00 0.00 C ATOM 188 CE LYS A 12 2.209 -7.209 -2.256 1.00 0.00 C ATOM 189 NZ LYS A 12 1.023 -7.565 -1.452 1.00 0.00 N ATOM 0 H LYS A 12 0.711 -1.286 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 12 3.443 -2.337 -0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.324 -3.090 -2.883 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.046 -3.202 -3.190 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.249 -4.796 -1.245 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.509 -4.732 -1.048 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.200 -5.645 -3.341 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.936 -5.670 -3.578 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.308 -7.918 -3.078 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.102 -7.311 -1.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.123 -8.537 -1.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.939 -6.910 -0.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.170 -7.498 -2.043 1.00 0.00 H new ATOM 202 N ASP A 13 3.003 0.382 -1.363 1.00 0.00 N ATOM 203 CA ASP A 13 3.363 1.753 -1.799 1.00 0.00 C ATOM 204 C ASP A 13 4.395 2.163 -0.765 1.00 0.00 C ATOM 205 O ASP A 13 5.527 2.440 -1.163 1.00 0.00 O ATOM 206 CB ASP A 13 2.176 2.703 -1.954 1.00 0.00 C ATOM 207 CG ASP A 13 2.452 3.971 -2.768 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.832 5.028 -2.265 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.232 3.785 -4.108 1.00 0.00 O ATOM 0 H ASP A 13 2.854 0.325 -0.356 1.00 0.00 H new ATOM 0 HA ASP A 13 3.757 1.791 -2.814 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.357 2.160 -2.425 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.835 2.996 -0.961 1.00 0.00 H new ATOM 215 N VAL A 14 4.002 2.304 0.519 1.00 0.00 N ATOM 216 CA VAL A 14 4.994 2.613 1.587 1.00 0.00 C ATOM 217 C VAL A 14 5.312 1.321 2.429 1.00 0.00 C ATOM 218 O VAL A 14 5.325 1.220 3.657 1.00 0.00 O ATOM 219 CB VAL A 14 4.704 3.902 2.364 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.667 5.096 1.398 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.426 3.814 3.218 1.00 0.00 C ATOM 0 H VAL A 14 3.038 2.214 0.841 1.00 0.00 H new ATOM 0 HA VAL A 14 5.939 2.884 1.117 1.00 0.00 H new ATOM 0 HB VAL A 14 5.517 4.050 3.075 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.460 6.009 1.956 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.630 5.188 0.896 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.884 4.939 0.656 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.274 4.757 3.744 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.570 3.617 2.573 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.528 3.006 3.943 1.00 0.00 H new ATOM 231 N TYR A 15 5.617 0.369 1.567 1.00 0.00 N ATOM 232 CA TYR A 15 6.044 -1.014 1.778 1.00 0.00 C ATOM 233 C TYR A 15 6.957 -1.256 0.536 1.00 0.00 C ATOM 234 O TYR A 15 8.040 -1.811 0.723 1.00 0.00 O ATOM 235 CB TYR A 15 4.894 -2.014 1.970 1.00 0.00 C ATOM 236 CG TYR A 15 5.375 -3.463 2.138 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.869 -3.894 3.371 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.429 -4.323 1.035 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.397 -5.175 3.508 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.957 -5.604 1.172 1.00 0.00 C ATOM 241 CZ TYR A 15 6.437 -6.033 2.409 1.00 0.00 C ATOM 242 OH TYR A 15 6.973 -7.289 2.539 1.00 0.00 O ATOM 0 H TYR A 15 5.566 0.569 0.568 1.00 0.00 H new ATOM 0 HA TYR A 15 6.570 -1.175 2.719 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.314 -1.727 2.847 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.224 -1.957 1.112 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.841 -3.230 4.223 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.060 -3.992 0.075 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.775 -5.504 4.465 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.995 -6.266 0.320 1.00 0.00 H new ATOM 0 HH TYR A 15 6.922 -7.757 1.679 1.00 0.00 H new ATOM 252 N ASP A 16 6.519 -0.925 -0.717 1.00 0.00 N ATOM 253 CA ASP A 16 7.368 -1.060 -1.923 1.00 0.00 C ATOM 254 C ASP A 16 8.480 0.035 -1.867 1.00 0.00 C ATOM 255 O ASP A 16 9.639 -0.299 -2.132 1.00 0.00 O ATOM 256 CB ASP A 16 6.526 -1.125 -3.204 1.00 0.00 C ATOM 257 CG ASP A 16 7.304 -1.482 -4.477 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.735 -0.641 -5.265 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.463 -2.836 -4.626 1.00 0.00 O ATOM 0 H ASP A 16 5.584 -0.565 -0.908 1.00 0.00 H new ATOM 0 HA ASP A 16 7.891 -2.016 -1.942 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.734 -1.860 -3.063 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.042 -0.160 -3.351 1.00 0.00 H new ATOM 265 N LYS A 17 8.148 1.314 -1.546 1.00 0.00 N ATOM 266 CA LYS A 17 9.167 2.385 -1.395 1.00 0.00 C ATOM 267 C LYS A 17 10.015 2.180 -0.069 1.00 0.00 C ATOM 268 O LYS A 17 11.088 2.774 0.064 1.00 0.00 O ATOM 269 CB LYS A 17 8.526 3.800 -1.433 1.00 0.00 C ATOM 270 CG LYS A 17 7.870 4.237 -2.768 1.00 0.00 C ATOM 271 CD LYS A 17 8.798 4.389 -3.995 1.00 0.00 C ATOM 272 CE LYS A 17 9.833 5.525 -3.881 1.00 0.00 C ATOM 273 NZ LYS A 17 10.598 5.686 -5.130 1.00 0.00 N ATOM 0 H LYS A 17 7.190 1.626 -1.388 1.00 0.00 H new ATOM 0 HA LYS A 17 9.844 2.312 -2.246 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.769 3.851 -0.650 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.296 4.528 -1.179 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.096 3.511 -3.018 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.370 5.191 -2.602 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.326 3.449 -4.153 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.184 4.562 -4.879 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.325 6.459 -3.642 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.517 5.314 -3.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.285 6.458 -5.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.102 4.802 -5.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.947 5.911 -5.909 1.00 0.00 H new ATOM 286 N VAL A 18 9.524 1.344 0.889 1.00 0.00 N ATOM 287 CA VAL A 18 10.198 0.987 2.165 1.00 0.00 C ATOM 288 C VAL A 18 11.261 -0.112 1.896 1.00 0.00 C ATOM 289 O VAL A 18 12.423 0.074 2.273 1.00 0.00 O ATOM 290 CB VAL A 18 9.182 0.729 3.328 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.720 -0.017 4.553 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.462 2.012 3.786 1.00 0.00 C ATOM 0 H VAL A 18 8.618 0.887 0.788 1.00 0.00 H new ATOM 0 HA VAL A 18 10.759 1.837 2.553 1.00 0.00 H new ATOM 0 HB VAL A 18 8.472 0.049 2.856 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.923 -0.134 5.287 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.082 -1.000 4.251 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.539 0.551 4.994 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.770 1.772 4.594 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.197 2.735 4.140 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.909 2.437 2.949 1.00 0.00 H new ATOM 302 N LYS A 19 10.871 -1.239 1.268 1.00 0.00 N ATOM 303 CA LYS A 19 11.808 -2.333 0.896 1.00 0.00 C ATOM 304 C LYS A 19 12.918 -1.898 -0.141 1.00 0.00 C ATOM 305 O LYS A 19 13.917 -2.606 -0.296 1.00 0.00 O ATOM 306 CB LYS A 19 10.941 -3.513 0.368 1.00 0.00 C ATOM 307 CG LYS A 19 11.641 -4.871 0.125 1.00 0.00 C ATOM 308 CD LYS A 19 12.209 -5.547 1.390 1.00 0.00 C ATOM 309 CE LYS A 19 12.831 -6.925 1.097 1.00 0.00 C ATOM 310 NZ LYS A 19 13.365 -7.548 2.321 1.00 0.00 N ATOM 0 H LYS A 19 9.903 -1.422 1.003 1.00 0.00 H new ATOM 0 HA LYS A 19 12.379 -2.631 1.775 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.130 -3.677 1.078 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.484 -3.199 -0.571 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.929 -5.551 -0.344 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.454 -4.722 -0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.964 -4.899 1.836 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.412 -5.661 2.125 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.079 -7.578 0.654 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.631 -6.816 0.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.776 -8.474 2.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.100 -6.936 2.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.596 -7.674 3.010 1.00 0.00 H new