USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 149 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 16 GLN :FLIP amide:sc= -6.41! C(o=-9.7!,f=-6!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 156:sc= 0.45 (180deg=0) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= -0.0531 USER MOD Set 2.2: A 17 MET CE :methyl 169:sc= -3.09 (180deg=-3.31) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.568 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -160:sc=-0.00284 (180deg=-0.14) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP A 3 7.324 1.012 -3.462 1.00 0.00 N ATOM 32 CA ASP A 3 7.670 0.014 -4.515 1.00 0.00 C ATOM 33 C ASP A 3 9.173 -0.295 -4.469 1.00 0.00 C ATOM 34 O ASP A 3 9.914 0.092 -5.350 1.00 0.00 O ATOM 35 CB ASP A 3 7.324 0.598 -5.882 1.00 0.00 C ATOM 36 CG ASP A 3 7.278 -0.522 -6.922 1.00 0.00 C ATOM 37 OD1 ASP A 3 6.247 -1.166 -7.024 1.00 0.00 O ATOM 38 OD2 ASP A 3 8.274 -0.716 -7.600 1.00 0.00 O ATOM 0 HA ASP A 3 7.108 -0.904 -4.343 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.361 1.107 -5.838 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.066 1.344 -6.168 1.00 0.00 H new ATOM 43 N GLY A 4 9.639 -0.980 -3.454 1.00 0.00 N ATOM 44 CA GLY A 4 11.099 -1.285 -3.385 1.00 0.00 C ATOM 45 C GLY A 4 11.852 -0.006 -3.027 1.00 0.00 C ATOM 46 O GLY A 4 11.758 0.484 -1.920 1.00 0.00 O ATOM 0 H GLY A 4 9.079 -1.337 -2.680 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.289 -2.056 -2.638 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.449 -1.674 -4.341 1.00 0.00 H new ATOM 50 N ILE A 5 12.589 0.542 -3.960 1.00 0.00 N ATOM 51 CA ILE A 5 13.347 1.800 -3.683 1.00 0.00 C ATOM 52 C ILE A 5 12.503 2.732 -2.810 1.00 0.00 C ATOM 53 O ILE A 5 13.024 3.525 -2.052 1.00 0.00 O ATOM 54 CB ILE A 5 13.692 2.484 -5.010 1.00 0.00 C ATOM 55 CG1 ILE A 5 14.072 3.954 -4.764 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.491 2.400 -5.951 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.813 4.821 -4.644 1.00 0.00 C ATOM 0 H ILE A 5 12.699 0.171 -4.904 1.00 0.00 H new ATOM 0 HA ILE A 5 14.269 1.564 -3.151 1.00 0.00 H new ATOM 0 HB ILE A 5 14.543 1.978 -5.467 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.665 4.035 -3.853 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.694 4.317 -5.582 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.734 2.886 -6.896 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.245 1.354 -6.134 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.636 2.900 -5.495 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.101 5.858 -4.470 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.236 4.754 -5.566 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.206 4.468 -3.810 1.00 0.00 H new ATOM 69 N PHE A 6 11.206 2.644 -2.904 1.00 0.00 N ATOM 70 CA PHE A 6 10.345 3.523 -2.069 1.00 0.00 C ATOM 71 C PHE A 6 9.682 2.695 -0.965 1.00 0.00 C ATOM 72 O PHE A 6 8.512 2.377 -1.038 1.00 0.00 O ATOM 73 CB PHE A 6 9.267 4.157 -2.943 1.00 0.00 C ATOM 74 CG PHE A 6 9.403 5.655 -2.881 1.00 0.00 C ATOM 75 CD1 PHE A 6 8.929 6.354 -1.766 1.00 0.00 C ATOM 76 CD2 PHE A 6 10.005 6.344 -3.938 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.057 7.747 -1.708 1.00 0.00 C ATOM 78 CE2 PHE A 6 10.134 7.736 -3.882 1.00 0.00 C ATOM 79 CZ PHE A 6 9.659 8.438 -2.767 1.00 0.00 C ATOM 0 H PHE A 6 10.707 2.003 -3.521 1.00 0.00 H new ATOM 0 HA PHE A 6 10.957 4.305 -1.618 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.366 3.812 -3.972 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.278 3.854 -2.599 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.465 5.820 -0.950 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.370 5.802 -4.798 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.692 8.288 -0.848 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.600 8.269 -4.698 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.757 9.513 -2.724 1.00 0.00 H new ATOM 89 N THR A 7 10.413 2.344 0.060 1.00 0.00 N ATOM 90 CA THR A 7 9.809 1.544 1.160 1.00 0.00 C ATOM 91 C THR A 7 10.857 1.297 2.245 1.00 0.00 C ATOM 92 O THR A 7 11.673 2.150 2.534 1.00 0.00 O ATOM 93 CB THR A 7 9.300 0.209 0.612 1.00 0.00 C ATOM 94 OG1 THR A 7 8.671 -0.520 1.657 1.00 0.00 O ATOM 95 CG2 THR A 7 10.467 -0.604 0.053 1.00 0.00 C ATOM 0 H THR A 7 11.399 2.577 0.181 1.00 0.00 H new ATOM 0 HA THR A 7 8.970 2.093 1.588 1.00 0.00 H new ATOM 0 HB THR A 7 8.583 0.398 -0.187 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.343 -1.375 1.308 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.097 -1.553 -0.335 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.947 -0.046 -0.751 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.191 -0.794 0.846 1.00 0.00 H new ATOM 103 N ASP A 8 10.841 0.146 2.859 1.00 0.00 N ATOM 104 CA ASP A 8 11.837 -0.127 3.929 1.00 0.00 C ATOM 105 C ASP A 8 13.008 -0.930 3.364 1.00 0.00 C ATOM 106 O ASP A 8 14.143 -0.503 3.432 1.00 0.00 O ATOM 107 CB ASP A 8 11.171 -0.917 5.055 1.00 0.00 C ATOM 108 CG ASP A 8 12.228 -1.347 6.073 1.00 0.00 C ATOM 109 OD1 ASP A 8 12.925 -0.480 6.576 1.00 0.00 O ATOM 110 OD2 ASP A 8 12.324 -2.535 6.333 1.00 0.00 O ATOM 0 H ASP A 8 10.186 -0.612 2.667 1.00 0.00 H new ATOM 0 HA ASP A 8 12.211 0.820 4.318 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.410 -0.306 5.541 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.665 -1.793 4.649 1.00 0.00 H new ATOM 115 N SER A 9 12.744 -2.091 2.818 1.00 0.00 N ATOM 116 CA SER A 9 13.851 -2.923 2.255 1.00 0.00 C ATOM 117 C SER A 9 14.883 -2.022 1.569 1.00 0.00 C ATOM 118 O SER A 9 16.019 -1.936 1.984 1.00 0.00 O ATOM 119 CB SER A 9 13.295 -3.906 1.234 1.00 0.00 C ATOM 120 OG SER A 9 12.107 -3.374 0.661 1.00 0.00 O ATOM 0 H SER A 9 11.812 -2.498 2.738 1.00 0.00 H new ATOM 0 HA SER A 9 14.325 -3.471 3.069 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.034 -4.095 0.455 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.084 -4.863 1.712 1.00 0.00 H new ATOM 0 HG SER A 9 11.750 -4.006 0.003 1.00 0.00 H new ATOM 126 N TYR A 10 14.498 -1.345 0.521 1.00 0.00 N ATOM 127 CA TYR A 10 15.460 -0.452 -0.178 1.00 0.00 C ATOM 128 C TYR A 10 16.239 0.360 0.863 1.00 0.00 C ATOM 129 O TYR A 10 17.453 0.395 0.861 1.00 0.00 O ATOM 130 CB TYR A 10 14.679 0.469 -1.135 1.00 0.00 C ATOM 131 CG TYR A 10 14.782 1.926 -0.721 1.00 0.00 C ATOM 132 CD1 TYR A 10 15.832 2.720 -1.200 1.00 0.00 C ATOM 133 CD2 TYR A 10 13.827 2.477 0.142 1.00 0.00 C ATOM 134 CE1 TYR A 10 15.926 4.063 -0.816 1.00 0.00 C ATOM 135 CE2 TYR A 10 13.921 3.820 0.526 1.00 0.00 C ATOM 136 CZ TYR A 10 14.970 4.613 0.047 1.00 0.00 C ATOM 137 OH TYR A 10 15.063 5.937 0.425 1.00 0.00 O ATOM 0 H TYR A 10 13.560 -1.373 0.121 1.00 0.00 H new ATOM 0 HA TYR A 10 16.173 -1.034 -0.761 1.00 0.00 H new ATOM 0 HB2 TYR A 10 15.063 0.351 -2.148 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.631 0.169 -1.154 1.00 0.00 H new ATOM 0 HD1 TYR A 10 16.569 2.296 -1.866 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.017 1.865 0.512 1.00 0.00 H new ATOM 0 HE1 TYR A 10 16.736 4.675 -1.185 1.00 0.00 H new ATOM 0 HE2 TYR A 10 13.184 4.244 1.192 1.00 0.00 H new ATOM 0 HH TYR A 10 14.321 6.159 1.025 1.00 0.00 H new ATOM 147 N SER A 11 15.541 1.009 1.751 1.00 0.00 N ATOM 148 CA SER A 11 16.228 1.815 2.792 1.00 0.00 C ATOM 149 C SER A 11 17.338 0.969 3.417 1.00 0.00 C ATOM 150 O SER A 11 18.477 1.384 3.502 1.00 0.00 O ATOM 151 CB SER A 11 15.208 2.223 3.853 1.00 0.00 C ATOM 152 OG SER A 11 15.863 2.950 4.883 1.00 0.00 O ATOM 0 H SER A 11 14.522 1.015 1.799 1.00 0.00 H new ATOM 0 HA SER A 11 16.666 2.713 2.356 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.424 2.833 3.404 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.725 1.338 4.268 1.00 0.00 H new ATOM 0 HG SER A 11 15.209 3.214 5.564 1.00 0.00 H new ATOM 158 N ARG A 12 17.017 -0.224 3.835 1.00 0.00 N ATOM 159 CA ARG A 12 18.055 -1.110 4.433 1.00 0.00 C ATOM 160 C ARG A 12 18.936 -1.657 3.310 1.00 0.00 C ATOM 161 O ARG A 12 20.063 -2.058 3.522 1.00 0.00 O ATOM 162 CB ARG A 12 17.374 -2.271 5.177 1.00 0.00 C ATOM 163 CG ARG A 12 16.857 -3.320 4.187 1.00 0.00 C ATOM 164 CD ARG A 12 16.607 -4.635 4.927 1.00 0.00 C ATOM 165 NE ARG A 12 17.814 -4.994 5.723 1.00 0.00 N ATOM 166 CZ ARG A 12 17.708 -5.804 6.741 1.00 0.00 C ATOM 167 NH1 ARG A 12 16.905 -6.831 6.677 1.00 0.00 N ATOM 168 NH2 ARG A 12 18.404 -5.587 7.823 1.00 0.00 N ATOM 0 H ARG A 12 16.080 -0.624 3.788 1.00 0.00 H new ATOM 0 HA ARG A 12 18.665 -0.548 5.140 1.00 0.00 H new ATOM 0 HB2 ARG A 12 18.081 -2.732 5.867 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.547 -1.890 5.776 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.936 -2.972 3.719 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.583 -3.471 3.388 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.742 -4.537 5.583 1.00 0.00 H new ATOM 0 HD3 ARG A 12 16.379 -5.428 4.215 1.00 0.00 H new ATOM 0 HE ARG A 12 18.724 -4.607 5.472 1.00 0.00 H new ATOM 0 HH11 ARG A 12 16.360 -7.001 5.831 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.822 -7.464 7.473 1.00 0.00 H new ATOM 0 HH21 ARG A 12 19.031 -4.784 7.874 1.00 0.00 H new ATOM 0 HH22 ARG A 12 18.321 -6.220 8.618 1.00 0.00 H new ATOM 182 N TYR A 13 18.416 -1.676 2.114 1.00 0.00 N ATOM 183 CA TYR A 13 19.193 -2.196 0.957 1.00 0.00 C ATOM 184 C TYR A 13 19.998 -1.047 0.332 1.00 0.00 C ATOM 185 O TYR A 13 20.705 -1.229 -0.639 1.00 0.00 O ATOM 186 CB TYR A 13 18.200 -2.814 -0.054 1.00 0.00 C ATOM 187 CG TYR A 13 18.470 -2.344 -1.469 1.00 0.00 C ATOM 188 CD1 TYR A 13 18.219 -1.014 -1.828 1.00 0.00 C ATOM 189 CD2 TYR A 13 18.968 -3.243 -2.419 1.00 0.00 C ATOM 190 CE1 TYR A 13 18.467 -0.583 -3.136 1.00 0.00 C ATOM 191 CE2 TYR A 13 19.216 -2.813 -3.727 1.00 0.00 C ATOM 192 CZ TYR A 13 18.966 -1.483 -4.086 1.00 0.00 C ATOM 193 OH TYR A 13 19.211 -1.058 -5.376 1.00 0.00 O ATOM 0 H TYR A 13 17.476 -1.350 1.888 1.00 0.00 H new ATOM 0 HA TYR A 13 19.899 -2.965 1.269 1.00 0.00 H new ATOM 0 HB2 TYR A 13 18.269 -3.901 -0.013 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.181 -2.549 0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.834 -0.321 -1.095 1.00 0.00 H new ATOM 0 HD2 TYR A 13 19.161 -4.269 -2.142 1.00 0.00 H new ATOM 0 HE1 TYR A 13 18.274 0.443 -3.413 1.00 0.00 H new ATOM 0 HE2 TYR A 13 19.600 -3.507 -4.460 1.00 0.00 H new ATOM 0 HH TYR A 13 19.555 -1.806 -5.907 1.00 0.00 H new ATOM 203 N ARG A 14 19.896 0.133 0.882 1.00 0.00 N ATOM 204 CA ARG A 14 20.656 1.286 0.320 1.00 0.00 C ATOM 205 C ARG A 14 21.870 1.577 1.205 1.00 0.00 C ATOM 206 O ARG A 14 22.995 1.294 0.842 1.00 0.00 O ATOM 207 CB ARG A 14 19.751 2.519 0.270 1.00 0.00 C ATOM 208 CG ARG A 14 20.084 3.346 -0.973 1.00 0.00 C ATOM 209 CD ARG A 14 19.428 4.723 -0.862 1.00 0.00 C ATOM 210 NE ARG A 14 20.445 5.726 -0.438 1.00 0.00 N ATOM 211 CZ ARG A 14 20.472 6.146 0.797 1.00 0.00 C ATOM 212 NH1 ARG A 14 19.360 6.463 1.402 1.00 0.00 N ATOM 213 NH2 ARG A 14 21.610 6.250 1.427 1.00 0.00 N ATOM 0 H ARG A 14 19.320 0.348 1.696 1.00 0.00 H new ATOM 0 HA ARG A 14 20.992 1.043 -0.688 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.705 2.215 0.248 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.889 3.121 1.168 1.00 0.00 H new ATOM 0 HG2 ARG A 14 21.164 3.453 -1.073 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.731 2.834 -1.868 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.996 5.010 -1.821 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.611 4.691 -0.141 1.00 0.00 H new ATOM 0 HE ARG A 14 21.120 6.084 -1.113 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.470 6.382 0.909 1.00 0.00 H new ATOM 0 HH12 ARG A 14 19.380 6.791 2.367 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.479 6.003 0.954 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.630 6.578 2.392 1.00 0.00 H new ATOM 227 N LYS A 15 21.654 2.139 2.363 1.00 0.00 N ATOM 228 CA LYS A 15 22.798 2.445 3.267 1.00 0.00 C ATOM 229 C LYS A 15 23.704 1.216 3.378 1.00 0.00 C ATOM 230 O LYS A 15 24.890 1.283 3.123 1.00 0.00 O ATOM 231 CB LYS A 15 22.268 2.813 4.654 1.00 0.00 C ATOM 232 CG LYS A 15 21.568 4.173 4.589 1.00 0.00 C ATOM 233 CD LYS A 15 20.070 3.966 4.357 1.00 0.00 C ATOM 234 CE LYS A 15 19.286 5.067 5.074 1.00 0.00 C ATOM 235 NZ LYS A 15 19.264 4.789 6.538 1.00 0.00 N ATOM 0 H LYS A 15 20.735 2.399 2.722 1.00 0.00 H new ATOM 0 HA LYS A 15 23.367 3.281 2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.572 2.050 5.003 1.00 0.00 H new ATOM 0 HB3 LYS A 15 23.088 2.848 5.371 1.00 0.00 H new ATOM 0 HG2 LYS A 15 21.731 4.722 5.516 1.00 0.00 H new ATOM 0 HG3 LYS A 15 21.992 4.774 3.784 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.850 3.985 3.290 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.765 2.987 4.728 1.00 0.00 H new ATOM 0 HE2 LYS A 15 19.745 6.037 4.884 1.00 0.00 H new ATOM 0 HE3 LYS A 15 18.268 5.114 4.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 18.480 5.312 6.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 19.132 3.770 6.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 20.164 5.092 6.962 1.00 0.00 H new ATOM 249 N GLN A 16 23.154 0.094 3.758 1.00 0.00 N ATOM 250 CA GLN A 16 23.986 -1.138 3.886 1.00 0.00 C ATOM 251 C GLN A 16 24.924 -1.246 2.682 1.00 0.00 C ATOM 252 O GLN A 16 26.051 -1.685 2.798 1.00 0.00 O ATOM 253 CB GLN A 16 23.083 -2.375 3.937 1.00 0.00 C ATOM 254 CG GLN A 16 22.431 -2.594 2.570 1.00 0.00 C ATOM 255 CD GLN A 16 21.616 -3.889 2.595 1.00 0.00 C ATOM 256 OE1 GLN A 16 21.411 -4.538 1.481 1.00 0.00 O flip ATOM 257 NE2 GLN A 16 21.161 -4.313 3.638 1.00 0.00 N flip ATOM 0 H GLN A 16 22.166 -0.023 3.985 1.00 0.00 H new ATOM 0 HA GLN A 16 24.570 -1.081 4.804 1.00 0.00 H new ATOM 0 HB2 GLN A 16 23.667 -3.252 4.217 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.316 -2.246 4.700 1.00 0.00 H new ATOM 0 HG2 GLN A 16 21.786 -1.751 2.324 1.00 0.00 H new ATOM 0 HG3 GLN A 16 23.196 -2.648 1.795 1.00 0.00 H new ATOM 0 HE21 GLN A 16 21.322 -3.806 4.508 1.00 0.00 H new ATOM 0 HE22 GLN A 16 20.618 -5.177 3.644 1.00 0.00 H new ATOM 266 N MET A 17 24.468 -0.850 1.525 1.00 0.00 N ATOM 267 CA MET A 17 25.334 -0.930 0.315 1.00 0.00 C ATOM 268 C MET A 17 26.733 -0.415 0.651 1.00 0.00 C ATOM 269 O MET A 17 27.666 -1.179 0.800 1.00 0.00 O ATOM 270 CB MET A 17 24.731 -0.077 -0.803 1.00 0.00 C ATOM 271 CG MET A 17 23.349 -0.622 -1.172 1.00 0.00 C ATOM 272 SD MET A 17 22.669 0.342 -2.545 1.00 0.00 S ATOM 273 CE MET A 17 22.024 -1.052 -3.502 1.00 0.00 C ATOM 0 H MET A 17 23.533 -0.475 1.366 1.00 0.00 H new ATOM 0 HA MET A 17 25.399 -1.967 -0.014 1.00 0.00 H new ATOM 0 HB2 MET A 17 24.650 0.961 -0.480 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.383 -0.089 -1.676 1.00 0.00 H new ATOM 0 HG2 MET A 17 23.423 -1.673 -1.453 1.00 0.00 H new ATOM 0 HG3 MET A 17 22.683 -0.569 -0.311 1.00 0.00 H new ATOM 0 HE1 MET A 17 21.387 -0.679 -4.304 1.00 0.00 H new ATOM 0 HE2 MET A 17 22.854 -1.614 -3.930 1.00 0.00 H new ATOM 0 HE3 MET A 17 21.443 -1.703 -2.849 1.00 0.00 H new ATOM 283 N ALA A 18 26.887 0.875 0.769 1.00 0.00 N ATOM 284 CA ALA A 18 28.227 1.440 1.094 1.00 0.00 C ATOM 285 C ALA A 18 28.884 0.597 2.184 1.00 0.00 C ATOM 286 O ALA A 18 29.956 0.057 2.000 1.00 0.00 O ATOM 287 CB ALA A 18 28.069 2.879 1.585 1.00 0.00 C ATOM 0 H ALA A 18 26.142 1.563 0.654 1.00 0.00 H new ATOM 0 HA ALA A 18 28.852 1.429 0.201 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.049 3.292 1.823 1.00 0.00 H new ATOM 0 HB2 ALA A 18 27.601 3.480 0.805 1.00 0.00 H new ATOM 0 HB3 ALA A 18 27.444 2.892 2.478 1.00 0.00 H new ATOM 293 N VAL A 19 28.244 0.485 3.314 1.00 0.00 N ATOM 294 CA VAL A 19 28.820 -0.328 4.432 1.00 0.00 C ATOM 295 C VAL A 19 29.489 -1.589 3.860 1.00 0.00 C ATOM 296 O VAL A 19 30.641 -1.865 4.131 1.00 0.00 O ATOM 297 CB VAL A 19 27.698 -0.724 5.408 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.086 -1.989 6.181 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.464 0.414 6.407 1.00 0.00 C ATOM 0 H VAL A 19 27.344 0.921 3.516 1.00 0.00 H new ATOM 0 HA VAL A 19 29.567 0.260 4.965 1.00 0.00 H new ATOM 0 HB VAL A 19 26.790 -0.915 4.836 1.00 0.00 H new ATOM 0 HG11 VAL A 19 27.283 -2.257 6.867 1.00 0.00 H new ATOM 0 HG12 VAL A 19 28.252 -2.807 5.480 1.00 0.00 H new ATOM 0 HG13 VAL A 19 29.000 -1.804 6.746 1.00 0.00 H new ATOM 0 HG21 VAL A 19 26.669 0.134 7.098 1.00 0.00 H new ATOM 0 HG22 VAL A 19 28.381 0.602 6.965 1.00 0.00 H new ATOM 0 HG23 VAL A 19 27.175 1.317 5.869 1.00 0.00 H new ATOM 309 N LYS A 20 28.778 -2.355 3.075 1.00 0.00 N ATOM 310 CA LYS A 20 29.377 -3.590 2.497 1.00 0.00 C ATOM 311 C LYS A 20 30.226 -3.229 1.275 1.00 0.00 C ATOM 312 O LYS A 20 30.097 -3.822 0.222 1.00 0.00 O ATOM 313 CB LYS A 20 28.261 -4.548 2.077 1.00 0.00 C ATOM 314 CG LYS A 20 27.203 -4.614 3.181 1.00 0.00 C ATOM 315 CD LYS A 20 26.010 -5.441 2.697 1.00 0.00 C ATOM 316 CE LYS A 20 25.139 -4.587 1.774 1.00 0.00 C ATOM 317 NZ LYS A 20 24.027 -5.417 1.232 1.00 0.00 N ATOM 0 H LYS A 20 27.809 -2.178 2.810 1.00 0.00 H new ATOM 0 HA LYS A 20 30.008 -4.070 3.245 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.809 -4.210 1.145 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.670 -5.541 1.891 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.628 -5.061 4.080 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.878 -3.609 3.448 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.359 -6.328 2.168 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.425 -5.788 3.549 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.737 -3.735 2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.740 -4.187 0.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 23.235 -4.801 0.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.360 -5.943 0.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.708 -6.088 1.960 1.00 0.00 H new