USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 152 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 MET CE :methyl 176:sc= 0 (180deg=-0.0219) USER MOD Single : A 1 MET N :NH3+ -158:sc= -2.02 (180deg=-3.05!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 30:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 65:sc= 0.852 USER MOD Single : A 18 HIS : no HD1:sc= -0.0113 X(o=-0.011,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.265 0.209 0.075 1.00 75.12 N ATOM 2 CA MET A 1 2.010 0.204 -1.179 1.00 32.03 C ATOM 3 C MET A 1 3.109 -0.853 -1.153 1.00 61.25 C ATOM 4 O MET A 1 4.284 -0.548 -1.361 1.00 0.35 O ATOM 5 CB MET A 1 2.618 1.583 -1.440 1.00 43.04 C ATOM 6 CG MET A 1 3.233 1.724 -2.824 1.00 32.53 C ATOM 7 SD MET A 1 4.589 2.912 -2.864 1.00 35.40 S ATOM 8 CE MET A 1 5.951 1.889 -2.310 1.00 41.33 C ATOM 0 H1 MET A 1 0.329 0.636 -0.079 1.00 75.12 H new ATOM 0 H2 MET A 1 1.148 -0.767 0.413 1.00 75.12 H new ATOM 0 H3 MET A 1 1.785 0.762 0.786 1.00 75.12 H new ATOM 0 HA MET A 1 1.317 -0.038 -1.985 1.00 32.03 H new ATOM 0 HB2 MET A 1 1.845 2.341 -1.316 1.00 43.04 H new ATOM 0 HB3 MET A 1 3.383 1.782 -0.689 1.00 43.04 H new ATOM 0 HG2 MET A 1 3.597 0.752 -3.156 1.00 32.53 H new ATOM 0 HG3 MET A 1 2.462 2.034 -3.530 1.00 32.53 H new ATOM 0 HE1 MET A 1 6.877 2.463 -2.349 1.00 41.33 H new ATOM 0 HE2 MET A 1 5.769 1.564 -1.286 1.00 41.33 H new ATOM 0 HE3 MET A 1 6.037 1.016 -2.957 1.00 41.33 H new ATOM 18 N THR A 2 2.721 -2.099 -0.898 1.00 14.20 N ATOM 19 CA THR A 2 3.673 -3.201 -0.844 1.00 40.42 C ATOM 20 C THR A 2 3.356 -4.253 -1.900 1.00 63.23 C ATOM 21 O THR A 2 4.252 -4.933 -2.400 1.00 2.30 O ATOM 22 CB THR A 2 3.681 -3.869 0.544 1.00 45.43 C ATOM 23 OG1 THR A 2 4.775 -4.788 0.638 1.00 4.23 O ATOM 24 CG2 THR A 2 2.373 -4.601 0.800 1.00 62.44 C ATOM 0 H THR A 2 1.753 -2.370 -0.726 1.00 14.20 H new ATOM 0 HA THR A 2 4.658 -2.778 -1.041 1.00 40.42 H new ATOM 0 HB THR A 2 3.795 -3.090 1.298 1.00 45.43 H new ATOM 0 HG1 THR A 2 4.775 -5.208 1.524 1.00 4.23 H new ATOM 0 HG21 THR A 2 2.402 -5.065 1.786 1.00 62.44 H new ATOM 0 HG22 THR A 2 1.545 -3.893 0.756 1.00 62.44 H new ATOM 0 HG23 THR A 2 2.232 -5.371 0.041 1.00 62.44 H new ATOM 32 N GLU A 3 2.076 -4.382 -2.236 1.00 3.02 N ATOM 33 CA GLU A 3 1.643 -5.353 -3.233 1.00 72.04 C ATOM 34 C GLU A 3 0.361 -4.892 -3.921 1.00 13.34 C ATOM 35 O GLU A 3 0.353 -4.608 -5.119 1.00 3.44 O ATOM 36 CB GLU A 3 1.422 -6.721 -2.584 1.00 45.10 C ATOM 37 CG GLU A 3 0.672 -7.701 -3.469 1.00 74.24 C ATOM 38 CD GLU A 3 0.635 -9.102 -2.889 1.00 44.33 C ATOM 39 OE1 GLU A 3 0.449 -9.230 -1.661 1.00 2.31 O ATOM 40 OE2 GLU A 3 0.794 -10.069 -3.663 1.00 35.23 O ATOM 0 H GLU A 3 1.322 -3.826 -1.832 1.00 3.02 H new ATOM 0 HA GLU A 3 2.428 -5.438 -3.984 1.00 72.04 H new ATOM 0 HB2 GLU A 3 2.389 -7.149 -2.321 1.00 45.10 H new ATOM 0 HB3 GLU A 3 0.869 -6.587 -1.654 1.00 45.10 H new ATOM 0 HG2 GLU A 3 -0.348 -7.345 -3.615 1.00 74.24 H new ATOM 0 HG3 GLU A 3 1.143 -7.731 -4.452 1.00 74.24 H new ATOM 47 N TYR A 4 -0.721 -4.820 -3.154 1.00 35.22 N ATOM 48 CA TYR A 4 -2.010 -4.397 -3.688 1.00 53.42 C ATOM 49 C TYR A 4 -2.405 -3.029 -3.139 1.00 43.12 C ATOM 50 O TYR A 4 -3.208 -2.314 -3.738 1.00 50.34 O ATOM 51 CB TYR A 4 -3.090 -5.426 -3.349 1.00 1.44 C ATOM 52 CG TYR A 4 -2.961 -6.002 -1.957 1.00 1.23 C ATOM 53 CD1 TYR A 4 -3.181 -5.214 -0.834 1.00 3.31 C ATOM 54 CD2 TYR A 4 -2.620 -7.335 -1.765 1.00 21.14 C ATOM 55 CE1 TYR A 4 -3.063 -5.736 0.440 1.00 51.05 C ATOM 56 CE2 TYR A 4 -2.502 -7.866 -0.495 1.00 25.32 C ATOM 57 CZ TYR A 4 -2.724 -7.063 0.604 1.00 44.31 C ATOM 58 OH TYR A 4 -2.607 -7.587 1.871 1.00 62.12 O ATOM 0 H TYR A 4 -0.731 -5.049 -2.160 1.00 35.22 H new ATOM 0 HA TYR A 4 -1.918 -4.321 -4.771 1.00 53.42 H new ATOM 0 HB2 TYR A 4 -4.070 -4.959 -3.451 1.00 1.44 H new ATOM 0 HB3 TYR A 4 -3.047 -6.238 -4.075 1.00 1.44 H new ATOM 0 HD1 TYR A 4 -3.449 -4.175 -0.959 1.00 3.31 H new ATOM 0 HD2 TYR A 4 -2.444 -7.967 -2.623 1.00 21.14 H new ATOM 0 HE1 TYR A 4 -3.235 -5.109 1.302 1.00 51.05 H new ATOM 0 HE2 TYR A 4 -2.237 -8.905 -0.364 1.00 25.32 H new ATOM 0 HH TYR A 4 -3.213 -7.114 2.478 1.00 62.12 H new ATOM 68 N LYS A 5 -1.833 -2.671 -1.994 1.00 41.05 N ATOM 69 CA LYS A 5 -2.121 -1.389 -1.363 1.00 11.22 C ATOM 70 C LYS A 5 -1.711 -0.232 -2.268 1.00 42.20 C ATOM 71 O LYS A 5 -2.155 0.902 -2.083 1.00 44.20 O ATOM 72 CB LYS A 5 -1.393 -1.283 -0.021 1.00 33.23 C ATOM 73 CG LYS A 5 -2.134 -1.948 1.127 1.00 63.23 C ATOM 74 CD LYS A 5 -1.171 -2.538 2.144 1.00 13.21 C ATOM 75 CE LYS A 5 -0.771 -1.512 3.193 1.00 14.50 C ATOM 76 NZ LYS A 5 -0.189 -2.154 4.404 1.00 44.24 N ATOM 0 H LYS A 5 -1.167 -3.251 -1.484 1.00 41.05 H new ATOM 0 HA LYS A 5 -3.196 -1.330 -1.192 1.00 11.22 H new ATOM 0 HB2 LYS A 5 -0.406 -1.735 -0.116 1.00 33.23 H new ATOM 0 HB3 LYS A 5 -1.240 -0.231 0.218 1.00 33.23 H new ATOM 0 HG2 LYS A 5 -2.779 -1.218 1.616 1.00 63.23 H new ATOM 0 HG3 LYS A 5 -2.780 -2.735 0.737 1.00 63.23 H new ATOM 0 HD2 LYS A 5 -1.635 -3.396 2.631 1.00 13.21 H new ATOM 0 HD3 LYS A 5 -0.280 -2.904 1.633 1.00 13.21 H new ATOM 0 HE2 LYS A 5 -0.046 -0.819 2.765 1.00 14.50 H new ATOM 0 HE3 LYS A 5 -1.644 -0.924 3.478 1.00 14.50 H new ATOM 0 HZ1 LYS A 5 0.071 -1.421 5.095 1.00 44.24 H new ATOM 0 HZ2 LYS A 5 -0.889 -2.796 4.827 1.00 44.24 H new ATOM 0 HZ3 LYS A 5 0.659 -2.694 4.137 1.00 44.24 H new ATOM 90 N LEU A 6 -0.863 -0.525 -3.248 1.00 22.24 N ATOM 91 CA LEU A 6 -0.394 0.491 -4.183 1.00 63.14 C ATOM 92 C LEU A 6 -1.401 0.700 -5.310 1.00 24.10 C ATOM 93 O LEU A 6 -1.314 1.671 -6.062 1.00 62.42 O ATOM 94 CB LEU A 6 0.963 0.090 -4.765 1.00 21.44 C ATOM 95 CG LEU A 6 0.991 -1.211 -5.569 1.00 13.40 C ATOM 96 CD1 LEU A 6 0.967 -0.916 -7.061 1.00 13.02 C ATOM 97 CD2 LEU A 6 2.216 -2.036 -5.206 1.00 65.22 C ATOM 0 H LEU A 6 -0.486 -1.458 -3.415 1.00 22.24 H new ATOM 0 HA LEU A 6 -0.286 1.429 -3.638 1.00 63.14 H new ATOM 0 HB2 LEU A 6 1.313 0.898 -5.407 1.00 21.44 H new ATOM 0 HB3 LEU A 6 1.676 0.002 -3.945 1.00 21.44 H new ATOM 0 HG LEU A 6 0.102 -1.790 -5.319 1.00 13.40 H new ATOM 0 HD11 LEU A 6 0.987 -1.853 -7.618 1.00 13.02 H new ATOM 0 HD12 LEU A 6 0.059 -0.367 -7.309 1.00 13.02 H new ATOM 0 HD13 LEU A 6 1.838 -0.317 -7.327 1.00 13.02 H new ATOM 0 HD21 LEU A 6 2.219 -2.958 -5.788 1.00 65.22 H new ATOM 0 HD22 LEU A 6 3.118 -1.465 -5.426 1.00 65.22 H new ATOM 0 HD23 LEU A 6 2.190 -2.278 -4.143 1.00 65.22 H new ATOM 109 N VAL A 7 -2.357 -0.216 -5.419 1.00 73.53 N ATOM 110 CA VAL A 7 -3.383 -0.131 -6.452 1.00 33.12 C ATOM 111 C VAL A 7 -4.761 0.098 -5.840 1.00 43.40 C ATOM 112 O VAL A 7 -5.447 1.064 -6.174 1.00 74.02 O ATOM 113 CB VAL A 7 -3.422 -1.408 -7.312 1.00 22.43 C ATOM 114 CG1 VAL A 7 -4.393 -1.243 -8.470 1.00 72.04 C ATOM 115 CG2 VAL A 7 -2.029 -1.752 -7.818 1.00 1.33 C ATOM 0 H VAL A 7 -2.443 -1.026 -4.805 1.00 73.53 H new ATOM 0 HA VAL A 7 -3.124 0.717 -7.086 1.00 33.12 H new ATOM 0 HB VAL A 7 -3.772 -2.233 -6.691 1.00 22.43 H new ATOM 0 HG11 VAL A 7 -4.407 -2.155 -9.066 1.00 72.04 H new ATOM 0 HG12 VAL A 7 -5.393 -1.048 -8.082 1.00 72.04 H new ATOM 0 HG13 VAL A 7 -4.077 -0.407 -9.094 1.00 72.04 H new ATOM 0 HG21 VAL A 7 -2.075 -2.657 -8.424 1.00 1.33 H new ATOM 0 HG22 VAL A 7 -1.648 -0.929 -8.423 1.00 1.33 H new ATOM 0 HG23 VAL A 7 -1.364 -1.917 -6.970 1.00 1.33 H new ATOM 125 N VAL A 8 -5.159 -0.796 -4.941 1.00 14.00 N ATOM 126 CA VAL A 8 -6.455 -0.691 -4.280 1.00 42.33 C ATOM 127 C VAL A 8 -6.522 0.549 -3.396 1.00 45.40 C ATOM 128 O VAL A 8 -7.391 1.404 -3.571 1.00 24.34 O ATOM 129 CB VAL A 8 -6.751 -1.936 -3.423 1.00 45.40 C ATOM 130 CG1 VAL A 8 -8.091 -1.793 -2.719 1.00 32.12 C ATOM 131 CG2 VAL A 8 -6.720 -3.192 -4.280 1.00 52.14 C ATOM 0 H VAL A 8 -4.603 -1.601 -4.653 1.00 14.00 H new ATOM 0 HA VAL A 8 -7.206 -0.614 -5.066 1.00 42.33 H new ATOM 0 HB VAL A 8 -5.976 -2.025 -2.662 1.00 45.40 H new ATOM 0 HG11 VAL A 8 -8.283 -2.682 -2.118 1.00 32.12 H new ATOM 0 HG12 VAL A 8 -8.071 -0.916 -2.072 1.00 32.12 H new ATOM 0 HG13 VAL A 8 -8.881 -1.679 -3.461 1.00 32.12 H new ATOM 0 HG21 VAL A 8 -6.931 -4.062 -3.658 1.00 52.14 H new ATOM 0 HG22 VAL A 8 -7.472 -3.116 -5.065 1.00 52.14 H new ATOM 0 HG23 VAL A 8 -5.734 -3.300 -4.732 1.00 52.14 H new ATOM 141 N VAL A 9 -5.597 0.642 -2.445 1.00 40.14 N ATOM 142 CA VAL A 9 -5.549 1.779 -1.534 1.00 31.12 C ATOM 143 C VAL A 9 -4.882 2.982 -2.190 1.00 53.44 C ATOM 144 O VAL A 9 -5.203 4.129 -1.880 1.00 61.14 O ATOM 145 CB VAL A 9 -4.791 1.429 -0.239 1.00 73.24 C ATOM 146 CG1 VAL A 9 -4.935 2.546 0.782 1.00 3.45 C ATOM 147 CG2 VAL A 9 -5.290 0.109 0.329 1.00 63.42 C ATOM 0 H VAL A 9 -4.871 -0.057 -2.286 1.00 40.14 H new ATOM 0 HA VAL A 9 -6.581 2.029 -1.287 1.00 31.12 H new ATOM 0 HB VAL A 9 -3.733 1.320 -0.476 1.00 73.24 H new ATOM 0 HG11 VAL A 9 -4.393 2.281 1.690 1.00 3.45 H new ATOM 0 HG12 VAL A 9 -4.526 3.469 0.372 1.00 3.45 H new ATOM 0 HG13 VAL A 9 -5.989 2.690 1.018 1.00 3.45 H new ATOM 0 HG21 VAL A 9 -4.744 -0.123 1.243 1.00 63.42 H new ATOM 0 HG22 VAL A 9 -6.354 0.188 0.552 1.00 63.42 H new ATOM 0 HG23 VAL A 9 -5.130 -0.685 -0.401 1.00 63.42 H new ATOM 157 N GLY A 10 -3.952 2.713 -3.101 1.00 64.31 N ATOM 158 CA GLY A 10 -3.254 3.784 -3.788 1.00 61.32 C ATOM 159 C GLY A 10 -4.191 4.668 -4.586 1.00 14.41 C ATOM 160 O GLY A 10 -3.860 5.811 -4.900 1.00 12.33 O ATOM 0 H GLY A 10 -3.669 1.772 -3.376 1.00 64.31 H new ATOM 0 HA2 GLY A 10 -2.719 4.392 -3.058 1.00 61.32 H new ATOM 0 HA3 GLY A 10 -2.506 3.356 -4.456 1.00 61.32 H new ATOM 164 N ALA A 11 -5.365 4.139 -4.916 1.00 65.52 N ATOM 165 CA ALA A 11 -6.353 4.888 -5.682 1.00 22.10 C ATOM 166 C ALA A 11 -7.269 5.688 -4.762 1.00 23.11 C ATOM 167 O ALA A 11 -7.748 6.761 -5.127 1.00 30.42 O ATOM 168 CB ALA A 11 -7.170 3.946 -6.554 1.00 44.12 C ATOM 0 H ALA A 11 -5.655 3.194 -4.664 1.00 65.52 H new ATOM 0 HA ALA A 11 -5.822 5.591 -6.324 1.00 22.10 H new ATOM 0 HB1 ALA A 11 -7.904 4.519 -7.120 1.00 44.12 H new ATOM 0 HB2 ALA A 11 -6.508 3.422 -7.244 1.00 44.12 H new ATOM 0 HB3 ALA A 11 -7.684 3.221 -5.924 1.00 44.12 H new ATOM 174 N GLY A 12 -7.509 5.158 -3.566 1.00 65.12 N ATOM 175 CA GLY A 12 -8.367 5.836 -2.613 1.00 14.00 C ATOM 176 C GLY A 12 -8.916 4.897 -1.557 1.00 4.34 C ATOM 177 O GLY A 12 -9.298 5.330 -0.470 1.00 24.40 O ATOM 0 H GLY A 12 -7.124 4.271 -3.241 1.00 65.12 H new ATOM 0 HA2 GLY A 12 -7.806 6.635 -2.128 1.00 14.00 H new ATOM 0 HA3 GLY A 12 -9.195 6.305 -3.144 1.00 14.00 H new ATOM 181 N GLY A 13 -8.956 3.607 -1.877 1.00 11.45 N ATOM 182 CA GLY A 13 -9.465 2.626 -0.937 1.00 31.42 C ATOM 183 C GLY A 13 -10.783 2.025 -1.383 1.00 73.10 C ATOM 184 O GLY A 13 -11.840 2.361 -0.848 1.00 21.00 O ATOM 0 H GLY A 13 -8.645 3.224 -2.770 1.00 11.45 H new ATOM 0 HA2 GLY A 13 -8.730 1.831 -0.813 1.00 31.42 H new ATOM 0 HA3 GLY A 13 -9.595 3.095 0.038 1.00 31.42 H new ATOM 188 N VAL A 14 -10.723 1.134 -2.368 1.00 2.12 N ATOM 189 CA VAL A 14 -11.921 0.485 -2.887 1.00 11.53 C ATOM 190 C VAL A 14 -12.530 -0.453 -1.851 1.00 15.42 C ATOM 191 O VAL A 14 -13.750 -0.540 -1.718 1.00 54.25 O ATOM 192 CB VAL A 14 -11.617 -0.312 -4.169 1.00 52.52 C ATOM 193 CG1 VAL A 14 -12.900 -0.866 -4.770 1.00 21.43 C ATOM 194 CG2 VAL A 14 -10.881 0.560 -5.176 1.00 20.24 C ATOM 0 H VAL A 14 -9.857 0.845 -2.823 1.00 2.12 H new ATOM 0 HA VAL A 14 -12.634 1.276 -3.120 1.00 11.53 H new ATOM 0 HB VAL A 14 -10.973 -1.152 -3.910 1.00 52.52 H new ATOM 0 HG11 VAL A 14 -12.666 -1.426 -5.675 1.00 21.43 H new ATOM 0 HG12 VAL A 14 -13.384 -1.526 -4.050 1.00 21.43 H new ATOM 0 HG13 VAL A 14 -13.571 -0.043 -5.016 1.00 21.43 H new ATOM 0 HG21 VAL A 14 -10.674 -0.019 -6.076 1.00 20.24 H new ATOM 0 HG22 VAL A 14 -11.499 1.421 -5.432 1.00 20.24 H new ATOM 0 HG23 VAL A 14 -9.942 0.904 -4.742 1.00 20.24 H new ATOM 204 N GLY A 15 -11.671 -1.154 -1.117 1.00 13.51 N ATOM 205 CA GLY A 15 -12.144 -2.076 -0.101 1.00 63.33 C ATOM 206 C GLY A 15 -11.859 -3.523 -0.454 1.00 45.43 C ATOM 207 O GLY A 15 -12.516 -4.434 0.049 1.00 1.10 O ATOM 0 H GLY A 15 -10.657 -1.100 -1.208 1.00 13.51 H new ATOM 0 HA2 GLY A 15 -11.670 -1.837 0.851 1.00 63.33 H new ATOM 0 HA3 GLY A 15 -13.217 -1.943 0.035 1.00 63.33 H new ATOM 211 N LYS A 16 -10.876 -3.735 -1.324 1.00 34.24 N ATOM 212 CA LYS A 16 -10.505 -5.081 -1.745 1.00 1.31 C ATOM 213 C LYS A 16 -9.355 -5.618 -0.898 1.00 74.03 C ATOM 214 O LYS A 16 -9.422 -6.733 -0.381 1.00 3.24 O ATOM 215 CB LYS A 16 -10.108 -5.083 -3.223 1.00 32.20 C ATOM 216 CG LYS A 16 -11.140 -4.437 -4.131 1.00 13.12 C ATOM 217 CD LYS A 16 -12.501 -5.097 -3.987 1.00 32.24 C ATOM 218 CE LYS A 16 -12.449 -6.569 -4.366 1.00 35.22 C ATOM 219 NZ LYS A 16 -13.802 -7.192 -4.359 1.00 54.54 N ATOM 0 H LYS A 16 -10.323 -2.992 -1.751 1.00 34.24 H new ATOM 0 HA LYS A 16 -11.369 -5.730 -1.606 1.00 1.31 H new ATOM 0 HB2 LYS A 16 -9.159 -4.560 -3.336 1.00 32.20 H new ATOM 0 HB3 LYS A 16 -9.946 -6.111 -3.546 1.00 32.20 H new ATOM 0 HG2 LYS A 16 -11.222 -3.376 -3.893 1.00 13.12 H new ATOM 0 HG3 LYS A 16 -10.809 -4.507 -5.167 1.00 13.12 H new ATOM 0 HD2 LYS A 16 -12.848 -4.997 -2.959 1.00 32.24 H new ATOM 0 HD3 LYS A 16 -13.225 -4.583 -4.619 1.00 32.24 H new ATOM 0 HE2 LYS A 16 -12.006 -6.674 -5.357 1.00 35.22 H new ATOM 0 HE3 LYS A 16 -11.801 -7.101 -3.669 1.00 35.22 H new ATOM 0 HZ1 LYS A 16 -13.724 -8.195 -4.622 1.00 54.54 H new ATOM 0 HZ2 LYS A 16 -14.215 -7.115 -3.407 1.00 54.54 H new ATOM 0 HZ3 LYS A 16 -14.414 -6.701 -5.042 1.00 54.54 H new ATOM 233 N SER A 17 -8.303 -4.818 -0.761 1.00 13.54 N ATOM 234 CA SER A 17 -7.138 -5.214 0.022 1.00 73.13 C ATOM 235 C SER A 17 -7.552 -5.677 1.416 1.00 43.54 C ATOM 236 O SER A 17 -6.896 -6.525 2.021 1.00 71.55 O ATOM 237 CB SER A 17 -6.150 -4.051 0.130 1.00 53.01 C ATOM 238 OG SER A 17 -5.353 -4.166 1.296 1.00 53.30 O ATOM 0 H SER A 17 -8.233 -3.892 -1.182 1.00 13.54 H new ATOM 0 HA SER A 17 -6.653 -6.046 -0.489 1.00 73.13 H new ATOM 0 HB2 SER A 17 -5.509 -4.031 -0.752 1.00 53.01 H new ATOM 0 HB3 SER A 17 -6.695 -3.107 0.150 1.00 53.01 H new ATOM 0 HG SER A 17 -4.786 -4.962 1.227 1.00 53.30 H new ATOM 244 N HIS A 18 -8.644 -5.112 1.920 1.00 52.42 N ATOM 245 CA HIS A 18 -9.147 -5.465 3.243 1.00 62.54 C ATOM 246 C HIS A 18 -9.309 -6.977 3.376 1.00 41.32 C ATOM 247 O HIS A 18 -9.181 -7.531 4.467 1.00 22.33 O ATOM 248 CB HIS A 18 -10.484 -4.772 3.505 1.00 30.35 C ATOM 249 CG HIS A 18 -10.349 -3.320 3.846 1.00 31.14 C ATOM 250 ND1 HIS A 18 -9.578 -2.443 3.113 1.00 23.40 N ATOM 251 CD2 HIS A 18 -10.894 -2.592 4.849 1.00 51.44 C ATOM 252 CE1 HIS A 18 -9.653 -1.239 3.650 1.00 3.14 C ATOM 253 NE2 HIS A 18 -10.446 -1.302 4.705 1.00 42.33 N ATOM 0 H HIS A 18 -9.198 -4.408 1.433 1.00 52.42 H new ATOM 0 HA HIS A 18 -8.421 -5.128 3.983 1.00 62.54 H new ATOM 0 HB2 HIS A 18 -11.115 -4.872 2.622 1.00 30.35 H new ATOM 0 HB3 HIS A 18 -10.995 -5.283 4.321 1.00 30.35 H new ATOM 0 HD2 HIS A 18 -11.557 -2.958 5.619 1.00 51.44 H new ATOM 0 HE1 HIS A 18 -9.152 -0.353 3.288 1.00 3.14 H new ATOM 0 HE2 HIS A 18 -10.686 -0.520 5.314 1.00 42.33 H new ATOM 261 N VAL A 19 -9.592 -7.638 2.258 1.00 53.53 N ATOM 262 CA VAL A 19 -9.772 -9.084 2.249 1.00 24.44 C ATOM 263 C VAL A 19 -8.493 -9.799 2.671 1.00 22.13 C ATOM 264 O VAL A 19 -8.534 -10.775 3.421 1.00 64.15 O ATOM 265 CB VAL A 19 -10.194 -9.590 0.857 1.00 44.31 C ATOM 266 CG1 VAL A 19 -10.361 -11.102 0.865 1.00 1.54 C ATOM 267 CG2 VAL A 19 -11.476 -8.906 0.408 1.00 12.45 C ATOM 0 H VAL A 19 -9.702 -7.194 1.346 1.00 53.53 H new ATOM 0 HA VAL A 19 -10.564 -9.308 2.964 1.00 24.44 H new ATOM 0 HB VAL A 19 -9.407 -9.340 0.145 1.00 44.31 H new ATOM 0 HG11 VAL A 19 -10.659 -11.440 -0.127 1.00 1.54 H new ATOM 0 HG12 VAL A 19 -9.416 -11.571 1.139 1.00 1.54 H new ATOM 0 HG13 VAL A 19 -11.127 -11.380 1.589 1.00 1.54 H new ATOM 0 HG21 VAL A 19 -11.760 -9.275 -0.577 1.00 12.45 H new ATOM 0 HG22 VAL A 19 -12.273 -9.123 1.120 1.00 12.45 H new ATOM 0 HG23 VAL A 19 -11.316 -7.829 0.359 1.00 12.45 H new ATOM 277 N TRP A 20 -7.359 -9.307 2.186 1.00 51.40 N ATOM 278 CA TRP A 20 -6.067 -9.898 2.513 1.00 22.44 C ATOM 279 C TRP A 20 -5.585 -9.431 3.882 1.00 10.52 C ATOM 280 O TRP A 20 -6.138 -8.495 4.460 1.00 12.50 O ATOM 281 CB TRP A 20 -5.033 -9.539 1.445 1.00 61.30 C ATOM 282 CG TRP A 20 -5.303 -10.181 0.118 1.00 60.03 C ATOM 283 CD1 TRP A 20 -6.116 -9.706 -0.872 1.00 24.31 C ATOM 284 CD2 TRP A 20 -4.761 -11.416 -0.363 1.00 43.34 C ATOM 285 NE1 TRP A 20 -6.111 -10.572 -1.939 1.00 52.43 N ATOM 286 CE2 TRP A 20 -5.287 -11.628 -1.653 1.00 12.44 C ATOM 287 CE3 TRP A 20 -3.880 -12.362 0.168 1.00 13.34 C ATOM 288 CZ2 TRP A 20 -4.962 -12.747 -2.414 1.00 51.24 C ATOM 289 CZ3 TRP A 20 -3.559 -13.472 -0.589 1.00 21.02 C ATOM 290 CH2 TRP A 20 -4.098 -13.657 -1.869 1.00 2.20 C ATOM 0 H TRP A 20 -7.308 -8.500 1.565 1.00 51.40 H new ATOM 0 HA TRP A 20 -6.188 -10.981 2.541 1.00 22.44 H new ATOM 0 HB2 TRP A 20 -5.012 -8.456 1.319 1.00 61.30 H new ATOM 0 HB3 TRP A 20 -4.044 -9.839 1.791 1.00 61.30 H new ATOM 0 HD1 TRP A 20 -6.679 -8.786 -0.823 1.00 24.31 H new ATOM 0 HE1 TRP A 20 -6.636 -10.448 -2.805 1.00 52.43 H new ATOM 0 HE3 TRP A 20 -3.458 -12.228 1.153 1.00 13.34 H new ATOM 0 HZ2 TRP A 20 -5.377 -12.892 -3.400 1.00 51.24 H new ATOM 0 HZ3 TRP A 20 -2.881 -14.210 -0.187 1.00 21.02 H new ATOM 0 HH2 TRP A 20 -3.826 -14.535 -2.436 1.00 2.20 H new