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 Single : A 1 GLU N :NH3+ -139:sc=-0.000458 (180deg=-0.543) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0446 X(o=-0.045,f=0) 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+ 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 -13.748 -2.100 -1.191 1.00 0.00 N ATOM 8 CA GLU A 1 -14.097 -0.658 -1.323 1.00 0.00 C ATOM 9 C GLU A 1 -12.896 0.294 -0.986 1.00 0.00 C ATOM 10 O GLU A 1 -11.725 -0.071 -1.134 1.00 0.00 O ATOM 11 CB GLU A 1 -15.374 -0.430 -0.441 1.00 0.00 C ATOM 12 CG GLU A 1 -16.710 -1.042 -0.915 1.00 0.00 C ATOM 13 CD GLU A 1 -16.902 -2.540 -0.650 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.809 -3.400 -1.525 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.185 -2.802 0.666 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.172 -2.633 -1.977 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.714 -2.211 -1.215 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.114 -2.465 -0.288 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.319 -0.400 -2.358 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.164 -0.820 0.555 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.519 0.645 -0.338 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.524 -0.502 -0.432 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.804 -0.869 -1.987 1.00 0.00 H new ATOM 23 N SER A 2 -13.193 1.529 -0.538 1.00 0.00 N ATOM 24 CA SER A 2 -12.180 2.557 -0.161 1.00 0.00 C ATOM 25 C SER A 2 -11.151 2.086 0.884 1.00 0.00 C ATOM 26 O SER A 2 -9.955 2.316 0.715 1.00 0.00 O ATOM 27 CB SER A 2 -12.909 3.826 0.294 1.00 0.00 C ATOM 28 OG SER A 2 -12.042 4.954 0.298 1.00 0.00 O ATOM 0 H SER A 2 -14.153 1.854 -0.423 1.00 0.00 H new ATOM 0 HA SER A 2 -11.582 2.762 -1.049 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.754 4.018 -0.367 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.315 3.675 1.294 1.00 0.00 H new ATOM 0 HG SER A 2 -12.538 5.747 0.591 1.00 0.00 H new ATOM 34 N ALA A 3 -11.648 1.439 1.953 1.00 0.00 N ATOM 35 CA ALA A 3 -10.775 0.866 3.016 1.00 0.00 C ATOM 36 C ALA A 3 -10.045 -0.492 2.735 1.00 0.00 C ATOM 37 O ALA A 3 -9.475 -1.143 3.614 1.00 0.00 O ATOM 38 CB ALA A 3 -11.574 0.818 4.316 1.00 0.00 C ATOM 0 H ALA A 3 -12.645 1.295 2.112 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.924 1.545 3.070 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.953 0.401 5.109 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.884 1.826 4.590 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.456 0.192 4.178 1.00 0.00 H new ATOM 44 N LYS A 4 -10.105 -0.858 1.464 1.00 0.00 N ATOM 45 CA LYS A 4 -9.485 -2.028 0.811 1.00 0.00 C ATOM 46 C LYS A 4 -8.928 -1.686 -0.633 1.00 0.00 C ATOM 47 O LYS A 4 -8.693 -2.562 -1.470 1.00 0.00 O ATOM 48 CB LYS A 4 -10.434 -3.251 0.784 1.00 0.00 C ATOM 49 CG LYS A 4 -10.760 -3.907 2.143 1.00 0.00 C ATOM 50 CD LYS A 4 -11.675 -5.139 2.002 1.00 0.00 C ATOM 51 CE LYS A 4 -12.002 -5.791 3.358 1.00 0.00 C ATOM 52 NZ LYS A 4 -12.877 -6.966 3.194 1.00 0.00 N ATOM 0 H LYS A 4 -10.634 -0.301 0.793 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.626 -2.303 1.424 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.372 -2.944 0.321 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.993 -4.010 0.137 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.832 -4.203 2.632 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.241 -3.174 2.790 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.603 -4.844 1.512 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.193 -5.873 1.357 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.077 -6.090 3.852 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.488 -5.062 4.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.078 -7.382 4.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.769 -6.675 2.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.402 -7.672 2.595 1.00 0.00 H new ATOM 65 N HIS A 5 -8.732 -0.383 -0.884 1.00 0.00 N ATOM 66 CA HIS A 5 -8.171 0.245 -2.099 1.00 0.00 C ATOM 67 C HIS A 5 -7.057 1.206 -1.587 1.00 0.00 C ATOM 68 O HIS A 5 -5.963 1.199 -2.158 1.00 0.00 O ATOM 69 CB HIS A 5 -9.220 0.889 -3.031 1.00 0.00 C ATOM 70 CG HIS A 5 -8.605 1.198 -4.391 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.075 2.432 -4.756 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.328 0.225 -5.364 1.00 0.00 C ATOM 73 CE1 HIS A 5 -7.519 2.072 -5.960 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.639 0.788 -6.417 1.00 0.00 N ATOM 0 H HIS A 5 -8.981 0.320 -0.188 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.749 -0.503 -2.770 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.069 0.216 -3.153 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.602 1.805 -2.581 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.613 -0.814 -5.297 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.986 2.805 -6.547 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.312 0.368 -7.287 1.00 0.00 H new ATOM 82 N MET A 6 -7.331 2.063 -0.568 1.00 0.00 N ATOM 83 CA MET A 6 -6.342 2.967 0.054 1.00 0.00 C ATOM 84 C MET A 6 -5.428 2.043 0.890 1.00 0.00 C ATOM 85 O MET A 6 -4.224 2.118 0.693 1.00 0.00 O ATOM 86 CB MET A 6 -6.966 4.132 0.867 1.00 0.00 C ATOM 87 CG MET A 6 -8.112 4.880 0.161 1.00 0.00 C ATOM 88 SD MET A 6 -8.041 6.662 0.491 1.00 0.00 S ATOM 89 CE MET A 6 -6.848 7.213 -0.747 1.00 0.00 C ATOM 0 H MET A 6 -8.260 2.142 -0.154 1.00 0.00 H new ATOM 0 HA MET A 6 -5.776 3.508 -0.705 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.339 3.736 1.812 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.180 4.848 1.109 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.055 4.705 -0.913 1.00 0.00 H new ATOM 0 HG3 MET A 6 -9.070 4.484 0.499 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.706 8.290 -0.661 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.896 6.707 -0.585 1.00 0.00 H new ATOM 0 HE3 MET A 6 -7.221 6.975 -1.743 1.00 0.00 H new ATOM 99 N PHE A 7 -5.970 1.169 1.771 1.00 0.00 N ATOM 100 CA PHE A 7 -5.186 0.190 2.563 1.00 0.00 C ATOM 101 C PHE A 7 -4.425 -0.821 1.650 1.00 0.00 C ATOM 102 O PHE A 7 -3.323 -1.236 2.011 1.00 0.00 O ATOM 103 CB PHE A 7 -6.148 -0.534 3.531 1.00 0.00 C ATOM 104 CG PHE A 7 -6.334 0.169 4.877 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.478 -0.115 5.943 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.345 1.123 5.038 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.629 0.548 7.156 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.496 1.784 6.251 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.639 1.498 7.313 1.00 0.00 C ATOM 0 H PHE A 7 -6.972 1.123 1.954 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.420 0.717 3.132 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.121 -0.635 3.050 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.774 -1.542 3.710 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.697 -0.851 5.825 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.010 1.346 4.217 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.964 0.327 7.978 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.278 2.520 6.371 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.757 2.011 8.256 1.00 0.00 H new ATOM 119 N ASP A 8 -5.015 -1.213 0.494 1.00 0.00 N ATOM 120 CA ASP A 8 -4.356 -2.124 -0.493 1.00 0.00 C ATOM 121 C ASP A 8 -3.097 -1.415 -1.088 1.00 0.00 C ATOM 122 O ASP A 8 -2.016 -2.009 -1.125 1.00 0.00 O ATOM 123 CB ASP A 8 -5.368 -2.491 -1.604 1.00 0.00 C ATOM 124 CG ASP A 8 -4.953 -3.659 -2.508 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.201 -4.836 -2.250 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.279 -3.237 -3.626 1.00 0.00 O ATOM 0 H ASP A 8 -5.950 -0.915 0.216 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.034 -3.043 -0.004 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.322 -2.735 -1.137 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.534 -1.612 -2.227 1.00 0.00 H new ATOM 132 N ARG A 9 -3.272 -0.142 -1.532 1.00 0.00 N ATOM 133 CA ARG A 9 -2.181 0.707 -2.071 1.00 0.00 C ATOM 134 C ARG A 9 -1.138 0.989 -0.966 1.00 0.00 C ATOM 135 O ARG A 9 0.018 0.606 -1.132 1.00 0.00 O ATOM 136 CB ARG A 9 -2.710 2.007 -2.731 1.00 0.00 C ATOM 137 CG ARG A 9 -3.525 1.840 -4.038 1.00 0.00 C ATOM 138 CD ARG A 9 -2.690 1.359 -5.245 1.00 0.00 C ATOM 139 NE ARG A 9 -3.463 1.263 -6.508 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.130 0.169 -6.929 1.00 0.00 C ATOM 141 NH1 ARG A 9 -4.232 -0.958 -6.226 1.00 0.00 N ATOM 142 NH2 ARG A 9 -4.717 0.218 -8.110 1.00 0.00 N ATOM 0 H ARG A 9 -4.179 0.324 -1.525 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.688 0.156 -2.872 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.334 2.528 -2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.858 2.653 -2.941 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.332 1.129 -3.862 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.989 2.794 -4.288 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.854 2.043 -5.393 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.265 0.382 -5.015 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.492 2.090 -7.105 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.790 -1.029 -5.310 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.752 -1.750 -6.604 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.658 1.066 -8.674 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.230 -0.592 -8.459 1.00 0.00 H new ATOM 155 N ILE A 10 -1.545 1.592 0.168 1.00 0.00 N ATOM 156 CA ILE A 10 -0.669 1.875 1.354 1.00 0.00 C ATOM 157 C ILE A 10 0.206 0.647 1.774 1.00 0.00 C ATOM 158 O ILE A 10 1.400 0.797 2.049 1.00 0.00 O ATOM 159 CB ILE A 10 -1.623 2.440 2.453 1.00 0.00 C ATOM 160 CG1 ILE A 10 -2.075 3.882 2.094 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.134 2.350 3.908 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.324 4.368 2.825 1.00 0.00 C ATOM 0 H ILE A 10 -2.506 1.907 0.302 1.00 0.00 H new ATOM 0 HA ILE A 10 0.100 2.615 1.133 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.476 1.761 2.438 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.256 4.568 2.310 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.258 3.933 1.021 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.887 2.776 4.572 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.967 1.306 4.172 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.202 2.905 4.013 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.559 5.384 2.508 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.162 3.711 2.590 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.144 4.356 3.900 1.00 0.00 H new ATOM 174 N GLY A 11 -0.427 -0.541 1.797 1.00 0.00 N ATOM 175 CA GLY A 11 0.235 -1.825 2.103 1.00 0.00 C ATOM 176 C GLY A 11 1.406 -2.246 1.177 1.00 0.00 C ATOM 177 O GLY A 11 2.207 -3.089 1.580 1.00 0.00 O ATOM 0 H GLY A 11 -1.423 -0.638 1.602 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.610 -1.779 3.125 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.519 -2.611 2.076 1.00 0.00 H new ATOM 181 N LYS A 12 1.413 -1.750 -0.076 1.00 0.00 N ATOM 182 CA LYS A 12 2.478 -1.978 -1.083 1.00 0.00 C ATOM 183 C LYS A 12 2.828 -0.658 -1.869 1.00 0.00 C ATOM 184 O LYS A 12 3.041 -0.661 -3.086 1.00 0.00 O ATOM 185 CB LYS A 12 2.215 -3.194 -2.023 1.00 0.00 C ATOM 186 CG LYS A 12 2.159 -4.606 -1.392 1.00 0.00 C ATOM 187 CD LYS A 12 0.746 -5.082 -0.992 1.00 0.00 C ATOM 188 CE LYS A 12 0.757 -6.468 -0.325 1.00 0.00 C ATOM 189 NZ LYS A 12 -0.603 -6.902 0.041 1.00 0.00 N ATOM 0 H LYS A 12 0.658 -1.162 -0.429 1.00 0.00 H new ATOM 0 HA LYS A 12 3.366 -2.261 -0.518 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.269 -3.020 -2.536 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.994 -3.200 -2.785 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.581 -5.321 -2.098 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.795 -4.618 -0.507 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.302 -4.358 -0.309 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.113 -5.114 -1.879 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.202 -7.196 -1.003 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.383 -6.439 0.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.560 -7.840 0.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.018 -6.220 0.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.193 -6.953 -0.814 1.00 0.00 H new ATOM 202 N ASP A 13 2.930 0.470 -1.136 1.00 0.00 N ATOM 203 CA ASP A 13 3.304 1.812 -1.647 1.00 0.00 C ATOM 204 C ASP A 13 4.366 2.258 -0.660 1.00 0.00 C ATOM 205 O ASP A 13 5.491 2.493 -1.101 1.00 0.00 O ATOM 206 CB ASP A 13 2.127 2.771 -1.827 1.00 0.00 C ATOM 207 CG ASP A 13 2.408 3.997 -2.701 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.800 5.073 -2.250 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.178 3.751 -4.030 1.00 0.00 O ATOM 0 H ASP A 13 2.748 0.475 -0.132 1.00 0.00 H new ATOM 0 HA ASP A 13 3.679 1.792 -2.670 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.293 2.219 -2.262 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.805 3.113 -0.843 1.00 0.00 H new ATOM 215 N VAL A 14 4.006 2.477 0.623 1.00 0.00 N ATOM 216 CA VAL A 14 5.032 2.825 1.647 1.00 0.00 C ATOM 217 C VAL A 14 5.384 1.582 2.546 1.00 0.00 C ATOM 218 O VAL A 14 5.519 1.573 3.772 1.00 0.00 O ATOM 219 CB VAL A 14 4.779 4.154 2.368 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.727 5.297 1.342 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.525 4.122 3.260 1.00 0.00 C ATOM 0 H VAL A 14 3.049 2.423 0.973 1.00 0.00 H new ATOM 0 HA VAL A 14 5.960 3.055 1.124 1.00 0.00 H new ATOM 0 HB VAL A 14 5.612 4.329 3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.547 6.241 1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.676 5.350 0.808 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.921 5.112 0.632 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.398 5.090 3.744 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.649 3.904 2.649 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.639 3.349 4.020 1.00 0.00 H new ATOM 231 N TYR A 15 5.588 0.560 1.734 1.00 0.00 N ATOM 232 CA TYR A 15 5.997 -0.814 2.017 1.00 0.00 C ATOM 233 C TYR A 15 6.904 -1.138 0.796 1.00 0.00 C ATOM 234 O TYR A 15 7.985 -1.688 1.011 1.00 0.00 O ATOM 235 CB TYR A 15 4.854 -1.803 2.292 1.00 0.00 C ATOM 236 CG TYR A 15 5.344 -3.243 2.524 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.906 -3.602 3.753 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.361 -4.160 1.466 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.476 -4.860 3.924 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.934 -5.418 1.639 1.00 0.00 C ATOM 241 CZ TYR A 15 6.490 -5.770 2.868 1.00 0.00 C ATOM 242 OH TYR A 15 7.077 -6.999 3.027 1.00 0.00 O ATOM 0 H TYR A 15 5.455 0.686 0.731 1.00 0.00 H new ATOM 0 HA TYR A 15 6.521 -0.919 2.967 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.296 -1.470 3.167 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.162 -1.792 1.450 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.898 -2.900 4.573 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.929 -3.891 0.513 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.908 -5.132 4.876 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.947 -6.122 0.820 1.00 0.00 H new ATOM 0 HH TYR A 15 6.998 -7.510 2.194 1.00 0.00 H new ATOM 252 N ASP A 16 6.465 -0.887 -0.469 1.00 0.00 N ATOM 253 CA ASP A 16 7.324 -1.110 -1.649 1.00 0.00 C ATOM 254 C ASP A 16 8.401 0.008 -1.737 1.00 0.00 C ATOM 255 O ASP A 16 9.531 -0.320 -2.105 1.00 0.00 O ATOM 256 CB ASP A 16 6.490 -1.365 -2.912 1.00 0.00 C ATOM 257 CG ASP A 16 7.274 -1.918 -4.109 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.467 -3.119 -4.294 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.732 -0.924 -4.936 1.00 0.00 O ATOM 0 H ASP A 16 5.533 -0.535 -0.688 1.00 0.00 H new ATOM 0 HA ASP A 16 7.892 -2.034 -1.544 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.691 -2.065 -2.666 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.014 -0.430 -3.209 1.00 0.00 H new ATOM 265 N LYS A 17 8.093 1.290 -1.416 1.00 0.00 N ATOM 266 CA LYS A 17 9.108 2.369 -1.413 1.00 0.00 C ATOM 267 C LYS A 17 10.147 2.158 -0.244 1.00 0.00 C ATOM 268 O LYS A 17 11.281 2.629 -0.374 1.00 0.00 O ATOM 269 CB LYS A 17 8.396 3.747 -1.361 1.00 0.00 C ATOM 270 CG LYS A 17 9.306 4.972 -1.600 1.00 0.00 C ATOM 271 CD LYS A 17 8.530 6.304 -1.587 1.00 0.00 C ATOM 272 CE LYS A 17 9.442 7.522 -1.825 1.00 0.00 C ATOM 273 NZ LYS A 17 8.675 8.781 -1.807 1.00 0.00 N ATOM 0 H LYS A 17 7.156 1.598 -1.158 1.00 0.00 H new ATOM 0 HA LYS A 17 9.688 2.338 -2.335 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.601 3.755 -2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.919 3.854 -0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.079 5.000 -0.832 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.812 4.861 -2.559 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.757 6.278 -2.355 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.023 6.416 -0.629 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.215 7.555 -1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.949 7.417 -2.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.318 9.582 -1.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.953 8.759 -2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.212 8.892 -0.883 1.00 0.00 H new ATOM 286 N VAL A 18 9.781 1.453 0.866 1.00 0.00 N ATOM 287 CA VAL A 18 10.680 1.151 1.999 1.00 0.00 C ATOM 288 C VAL A 18 11.599 -0.056 1.691 1.00 0.00 C ATOM 289 O VAL A 18 12.823 0.044 1.824 1.00 0.00 O ATOM 290 CB VAL A 18 9.955 1.082 3.381 1.00 0.00 C ATOM 291 CG1 VAL A 18 8.910 2.193 3.631 1.00 0.00 C ATOM 292 CG2 VAL A 18 9.373 -0.267 3.844 1.00 0.00 C ATOM 0 H VAL A 18 8.841 1.078 0.991 1.00 0.00 H new ATOM 0 HA VAL A 18 11.343 2.009 2.111 1.00 0.00 H new ATOM 0 HB VAL A 18 10.831 1.249 4.008 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.463 2.057 4.616 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.396 3.167 3.584 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.132 2.139 2.869 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.904 -0.145 4.821 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.629 -0.608 3.124 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.173 -1.003 3.915 1.00 0.00 H new ATOM 302 N LYS A 19 10.984 -1.182 1.285 1.00 0.00 N ATOM 303 CA LYS A 19 11.707 -2.420 0.887 1.00 0.00 C ATOM 304 C LYS A 19 12.667 -2.227 -0.353 1.00 0.00 C ATOM 305 O LYS A 19 13.544 -3.064 -0.581 1.00 0.00 O ATOM 306 CB LYS A 19 10.635 -3.524 0.666 1.00 0.00 C ATOM 307 CG LYS A 19 11.165 -4.972 0.575 1.00 0.00 C ATOM 308 CD LYS A 19 10.028 -6.015 0.480 1.00 0.00 C ATOM 309 CE LYS A 19 10.494 -7.484 0.438 1.00 0.00 C ATOM 310 NZ LYS A 19 11.158 -7.852 -0.828 1.00 0.00 N ATOM 0 H LYS A 19 9.970 -1.267 1.221 1.00 0.00 H new ATOM 0 HA LYS A 19 12.392 -2.714 1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.915 -3.472 1.482 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.093 -3.298 -0.252 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.812 -5.064 -0.297 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.778 -5.187 1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.363 -5.885 1.334 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.441 -5.810 -0.415 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.181 -7.664 1.265 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.633 -8.135 0.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.446 -8.851 -0.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.499 -7.711 -1.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.998 -7.254 -0.966 1.00 0.00 H new