USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 126 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 9 GLU CD :(NH2R) USER MOD Set 1.1: A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 15 THR OG1 : rot -175:sc= 0.0524 USER MOD Single : A 1 SER OG : rot -105:sc= 0.493 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.286 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.923 0.118 -0.784 1.00 53.13 N ATOM 2 CA SER A 1 2.580 -0.136 -2.069 1.00 70.44 C ATOM 3 C SER A 1 3.267 -1.487 -2.079 1.00 73.42 C ATOM 4 O SER A 1 2.757 -2.402 -2.709 1.00 4.22 O ATOM 5 CB SER A 1 3.593 0.991 -2.412 1.00 4.03 C ATOM 6 OG SER A 1 4.565 1.145 -1.368 1.00 4.53 O ATOM 0 H3 SER A 1 1.462 1.050 -0.808 1.00 53.13 H new ATOM 0 HA SER A 1 1.805 -0.145 -2.835 1.00 70.44 H new ATOM 0 HB2 SER A 1 4.096 0.759 -3.351 1.00 4.03 H new ATOM 0 HB3 SER A 1 3.061 1.931 -2.559 1.00 4.03 H new ATOM 0 HG SER A 1 4.368 1.957 -0.855 1.00 4.53 H new ATOM 12 N ILE A 2 4.425 -1.622 -1.388 1.00 73.32 N ATOM 13 CA ILE A 2 5.142 -2.898 -1.335 1.00 24.14 C ATOM 14 C ILE A 2 5.504 -3.241 0.094 1.00 43.12 C ATOM 15 O ILE A 2 6.492 -3.926 0.307 1.00 23.44 O ATOM 16 CB ILE A 2 6.361 -2.881 -2.310 1.00 54.34 C ATOM 17 CG1 ILE A 2 7.294 -1.641 -2.140 1.00 52.45 C ATOM 18 CG2 ILE A 2 5.857 -2.933 -3.781 1.00 2.42 C ATOM 19 CD1 ILE A 2 7.921 -1.485 -0.729 1.00 71.31 C ATOM 0 H ILE A 2 4.870 -0.866 -0.868 1.00 73.32 H new ATOM 0 HA ILE A 2 4.492 -3.701 -1.682 1.00 24.14 H new ATOM 0 HB ILE A 2 6.956 -3.760 -2.061 1.00 54.34 H new ATOM 0 HG12 ILE A 2 8.097 -1.706 -2.874 1.00 52.45 H new ATOM 0 HG13 ILE A 2 6.724 -0.741 -2.370 1.00 52.45 H new ATOM 0 HG21 ILE A 2 6.711 -2.921 -4.459 1.00 2.42 H new ATOM 0 HG22 ILE A 2 5.283 -3.846 -3.937 1.00 2.42 H new ATOM 0 HG23 ILE A 2 5.224 -2.068 -3.979 1.00 2.42 H new ATOM 0 HD11 ILE A 2 8.552 -0.597 -0.708 1.00 71.31 H new ATOM 0 HD12 ILE A 2 7.128 -1.385 0.012 1.00 71.31 H new ATOM 0 HD13 ILE A 2 8.523 -2.364 -0.499 1.00 71.31 H new ATOM 31 N GLY A 3 4.705 -2.778 1.085 1.00 64.31 N ATOM 32 CA GLY A 3 5.012 -3.041 2.486 1.00 61.54 C ATOM 33 C GLY A 3 4.005 -4.019 3.033 1.00 3.22 C ATOM 34 O GLY A 3 2.995 -4.231 2.378 1.00 63.40 O ATOM 0 H GLY A 3 3.859 -2.230 0.931 1.00 64.31 H new ATOM 0 HA2 GLY A 3 6.020 -3.445 2.581 1.00 61.54 H new ATOM 0 HA3 GLY A 3 4.985 -2.113 3.058 1.00 61.54 H new ATOM 38 N ASP A 4 4.276 -4.593 4.232 1.00 21.14 N ATOM 39 CA ASP A 4 3.352 -5.520 4.875 1.00 15.21 C ATOM 40 C ASP A 4 2.984 -5.037 6.275 1.00 74.13 C ATOM 41 O ASP A 4 2.448 -5.796 7.083 1.00 41.41 O ATOM 42 CB ASP A 4 3.967 -6.918 4.950 1.00 51.03 C ATOM 43 CG ASP A 4 2.921 -8.014 4.901 1.00 31.35 C ATOM 44 OD1 ASP A 4 1.909 -7.838 4.191 1.00 3.42 O ATOM 45 OD2 ASP A 4 3.113 -9.049 5.575 1.00 44.43 O ATOM 0 H ASP A 4 5.131 -4.421 4.761 1.00 21.14 H new ATOM 0 HA ASP A 4 2.444 -5.563 4.274 1.00 15.21 H new ATOM 0 HB2 ASP A 4 4.666 -7.049 4.124 1.00 51.03 H new ATOM 0 HB3 ASP A 4 4.542 -7.010 5.871 1.00 51.03 H new ATOM 50 N SER A 5 3.276 -3.771 6.554 1.00 12.14 N ATOM 51 CA SER A 5 2.980 -3.188 7.858 1.00 22.20 C ATOM 52 C SER A 5 1.485 -3.254 8.156 1.00 25.23 C ATOM 53 O SER A 5 0.720 -3.869 7.415 1.00 33.03 O ATOM 54 CB SER A 5 3.459 -1.736 7.912 1.00 71.15 C ATOM 55 OG SER A 5 4.289 -1.514 9.038 1.00 24.10 O ATOM 0 H SER A 5 3.717 -3.129 5.895 1.00 12.14 H new ATOM 0 HA SER A 5 3.510 -3.766 8.615 1.00 22.20 H new ATOM 0 HB2 SER A 5 4.006 -1.496 7.000 1.00 71.15 H new ATOM 0 HB3 SER A 5 2.599 -1.067 7.953 1.00 71.15 H new ATOM 0 HG SER A 5 4.583 -0.579 9.048 1.00 24.10 H new ATOM 61 N GLY A 6 1.077 -2.615 9.249 1.00 65.23 N ATOM 62 CA GLY A 6 -0.324 -2.613 9.627 1.00 24.11 C ATOM 63 C GLY A 6 -1.040 -1.350 9.193 1.00 44.34 C ATOM 64 O GLY A 6 -2.199 -1.131 9.547 1.00 2.21 O ATOM 0 H GLY A 6 1.692 -2.099 9.879 1.00 65.23 H new ATOM 0 HA2 GLY A 6 -0.818 -3.478 9.183 1.00 24.11 H new ATOM 0 HA3 GLY A 6 -0.405 -2.720 10.709 1.00 24.11 H new ATOM 68 N LEU A 7 -0.433 -0.434 8.398 1.00 1.22 N ATOM 69 CA LEU A 7 -1.106 0.794 7.954 1.00 54.44 C ATOM 70 C LEU A 7 -1.406 0.590 6.488 1.00 31.43 C ATOM 71 O LEU A 7 -0.489 0.742 5.695 1.00 12.23 O ATOM 72 CB LEU A 7 -0.185 2.042 8.120 1.00 4.10 C ATOM 73 CG LEU A 7 -0.168 2.666 9.551 1.00 13.30 C ATOM 74 CD1 LEU A 7 -1.448 3.498 9.853 1.00 31.35 C ATOM 75 CD2 LEU A 7 0.068 1.602 10.656 1.00 72.35 C ATOM 0 H LEU A 7 0.523 -0.531 8.055 1.00 1.22 H new ATOM 0 HA LEU A 7 -2.003 0.974 8.547 1.00 54.44 H new ATOM 0 HB2 LEU A 7 0.833 1.761 7.851 1.00 4.10 H new ATOM 0 HB3 LEU A 7 -0.503 2.806 7.411 1.00 4.10 H new ATOM 0 HG LEU A 7 0.680 3.351 9.564 1.00 13.30 H new ATOM 0 HD11 LEU A 7 -1.385 3.910 10.860 1.00 31.35 H new ATOM 0 HD12 LEU A 7 -1.531 4.312 9.133 1.00 31.35 H new ATOM 0 HD13 LEU A 7 -2.326 2.856 9.777 1.00 31.35 H new ATOM 0 HD21 LEU A 7 0.071 2.086 11.633 1.00 72.35 H new ATOM 0 HD22 LEU A 7 -0.729 0.859 10.622 1.00 72.35 H new ATOM 0 HD23 LEU A 7 1.028 1.112 10.491 1.00 72.35 H new ATOM 87 N ARG A 8 -2.655 0.241 6.091 1.00 44.53 N ATOM 88 CA ARG A 8 -2.918 0.035 4.670 1.00 2.42 C ATOM 89 C ARG A 8 -2.556 1.290 3.911 1.00 73.44 C ATOM 90 O ARG A 8 -2.673 2.365 4.478 1.00 1.44 O ATOM 91 CB ARG A 8 -4.365 -0.422 4.331 1.00 25.42 C ATOM 92 CG ARG A 8 -4.569 -1.922 4.678 1.00 33.43 C ATOM 93 CD ARG A 8 -6.035 -2.409 4.508 1.00 4.22 C ATOM 94 NE ARG A 8 -6.897 -2.007 5.626 1.00 60.41 N ATOM 95 CZ ARG A 8 -8.134 -2.435 5.778 1.00 31.41 C ATOM 96 NH1 ARG A 8 -8.731 -3.214 4.904 1.00 70.11 N ATOM 97 NH2 ARG A 8 -8.799 -2.069 6.851 1.00 73.03 N ATOM 0 H ARG A 8 -3.453 0.105 6.711 1.00 44.53 H new ATOM 0 HA ARG A 8 -2.289 -0.799 4.359 1.00 2.42 H new ATOM 0 HB2 ARG A 8 -5.081 0.184 4.886 1.00 25.42 H new ATOM 0 HB3 ARG A 8 -4.563 -0.260 3.271 1.00 25.42 H new ATOM 0 HG2 ARG A 8 -3.920 -2.524 4.043 1.00 33.43 H new ATOM 0 HG3 ARG A 8 -4.256 -2.093 5.708 1.00 33.43 H new ATOM 0 HD2 ARG A 8 -6.441 -2.009 3.579 1.00 4.22 H new ATOM 0 HD3 ARG A 8 -6.045 -3.495 4.419 1.00 4.22 H new ATOM 0 HE ARG A 8 -6.519 -1.363 6.321 1.00 60.41 H new ATOM 0 HH11 ARG A 8 -8.235 -3.513 4.064 1.00 70.11 H new ATOM 0 HH12 ARG A 8 -9.691 -3.520 5.065 1.00 70.11 H new ATOM 0 HH21 ARG A 8 -8.356 -1.466 7.544 1.00 73.03 H new ATOM 0 HH22 ARG A 8 -9.758 -2.388 6.990 1.00 73.03 H new ATOM 111 N GLU A 9 -2.101 1.178 2.640 1.00 54.24 N ATOM 112 CA GLU A 9 -1.699 2.375 1.909 1.00 64.31 C ATOM 113 C GLU A 9 -2.945 3.180 1.632 1.00 54.43 C ATOM 114 O GLU A 9 -2.950 4.379 1.862 1.00 71.33 O ATOM 115 CB GLU A 9 -1.001 2.113 0.544 1.00 53.24 C ATOM 116 CG GLU A 9 0.323 1.310 0.664 1.00 21.04 C ATOM 117 CD GLU A 9 0.979 1.085 -0.680 1.00 54.53 C ATOM 118 OE1 GLU A 9 0.637 1.774 -1.629 1.00 41.25 O ATOM 0 H GLU A 9 -2.010 0.301 2.127 1.00 54.24 H new ATOM 0 HA GLU A 9 -0.968 2.885 2.536 1.00 64.31 H new ATOM 0 HB2 GLU A 9 -1.687 1.571 -0.107 1.00 53.24 H new ATOM 0 HB3 GLU A 9 -0.794 3.069 0.063 1.00 53.24 H new ATOM 0 HG2 GLU A 9 1.012 1.845 1.318 1.00 21.04 H new ATOM 0 HG3 GLU A 9 0.121 0.347 1.133 1.00 21.04 H new ATOM 125 N SER A 10 -3.999 2.496 1.128 1.00 72.44 N ATOM 126 CA SER A 10 -5.236 3.163 0.738 1.00 13.12 C ATOM 127 C SER A 10 -6.396 2.506 1.449 1.00 21.45 C ATOM 128 O SER A 10 -6.191 1.493 2.098 1.00 70.14 O ATOM 129 CB SER A 10 -5.367 2.973 -0.795 1.00 41.34 C ATOM 130 OG SER A 10 -5.199 1.588 -1.135 1.00 61.21 O ATOM 0 H SER A 10 -4.005 1.486 0.987 1.00 72.44 H new ATOM 0 HA SER A 10 -5.232 4.221 1.000 1.00 13.12 H new ATOM 0 HB2 SER A 10 -6.343 3.322 -1.131 1.00 41.34 H new ATOM 0 HB3 SER A 10 -4.619 3.576 -1.310 1.00 41.34 H new ATOM 0 HG SER A 10 -5.285 1.476 -2.105 1.00 61.21 H new ATOM 136 N MET A 11 -7.623 3.064 1.331 1.00 54.33 N ATOM 137 CA MET A 11 -8.775 2.429 1.966 1.00 0.14 C ATOM 138 C MET A 11 -9.155 1.176 1.205 1.00 23.31 C ATOM 139 O MET A 11 -9.393 0.158 1.836 1.00 53.25 O ATOM 140 CB MET A 11 -10.007 3.378 2.012 1.00 33.50 C ATOM 141 CG MET A 11 -9.785 4.629 2.906 1.00 3.14 C ATOM 142 SD MET A 11 -9.589 4.129 4.651 1.00 24.41 S ATOM 143 CE MET A 11 -9.969 5.693 5.499 1.00 3.14 C ATOM 0 H MET A 11 -7.827 3.922 0.819 1.00 54.33 H new ATOM 0 HA MET A 11 -8.489 2.184 2.989 1.00 0.14 H new ATOM 0 HB2 MET A 11 -10.246 3.702 0.999 1.00 33.50 H new ATOM 0 HB3 MET A 11 -10.870 2.824 2.382 1.00 33.50 H new ATOM 0 HG2 MET A 11 -8.899 5.170 2.573 1.00 3.14 H new ATOM 0 HG3 MET A 11 -10.630 5.310 2.808 1.00 3.14 H new ATOM 0 HE1 MET A 11 -9.892 5.551 6.577 1.00 3.14 H new ATOM 0 HE2 MET A 11 -9.262 6.460 5.183 1.00 3.14 H new ATOM 0 HE3 MET A 11 -10.982 6.007 5.246 1.00 3.14 H new ATOM 153 N SER A 12 -9.242 1.228 -0.146 1.00 73.44 N ATOM 154 CA SER A 12 -9.773 0.083 -0.887 1.00 73.32 C ATOM 155 C SER A 12 -8.786 -1.067 -0.930 1.00 41.20 C ATOM 156 O SER A 12 -9.076 -2.104 -0.352 1.00 23.51 O ATOM 157 CB SER A 12 -10.233 0.482 -2.316 1.00 43.44 C ATOM 158 OG SER A 12 -10.723 -0.656 -3.046 1.00 31.21 O ATOM 0 H SER A 12 -8.960 2.024 -0.718 1.00 73.44 H new ATOM 0 HA SER A 12 -10.654 -0.261 -0.345 1.00 73.32 H new ATOM 0 HB2 SER A 12 -11.015 1.238 -2.250 1.00 43.44 H new ATOM 0 HB3 SER A 12 -9.400 0.931 -2.856 1.00 43.44 H new ATOM 0 HG SER A 12 -11.007 -0.373 -3.941 1.00 31.21 H new ATOM 164 N SER A 13 -7.624 -0.929 -1.613 1.00 41.25 N ATOM 165 CA SER A 13 -6.710 -2.066 -1.752 1.00 13.25 C ATOM 166 C SER A 13 -6.218 -2.580 -0.416 1.00 2.10 C ATOM 167 O SER A 13 -6.403 -1.908 0.587 1.00 64.12 O ATOM 168 CB SER A 13 -5.483 -1.726 -2.635 1.00 13.32 C ATOM 169 OG SER A 13 -4.680 -2.905 -2.819 1.00 53.12 O ATOM 0 H SER A 13 -7.312 -0.067 -2.060 1.00 41.25 H new ATOM 0 HA SER A 13 -7.297 -2.846 -2.237 1.00 13.25 H new ATOM 0 HB2 SER A 13 -5.812 -1.343 -3.601 1.00 13.32 H new ATOM 0 HB3 SER A 13 -4.891 -0.940 -2.166 1.00 13.32 H new ATOM 0 HG SER A 13 -3.905 -2.689 -3.379 1.00 53.12 H new ATOM 175 N GLN A 14 -5.576 -3.776 -0.420 1.00 61.01 N ATOM 176 CA GLN A 14 -5.070 -4.390 0.807 1.00 23.05 C ATOM 177 C GLN A 14 -3.563 -4.483 0.676 1.00 35.41 C ATOM 178 O GLN A 14 -3.027 -5.569 0.520 1.00 41.25 O ATOM 179 CB GLN A 14 -5.752 -5.776 0.983 1.00 20.44 C ATOM 180 CG GLN A 14 -5.416 -6.444 2.345 1.00 61.50 C ATOM 181 CD GLN A 14 -5.987 -7.840 2.456 1.00 44.52 C ATOM 182 OE1 GLN A 14 -6.710 -8.276 1.570 1.00 4.32 O ATOM 183 NE2 GLN A 14 -5.674 -8.573 3.547 1.00 64.45 N ATOM 0 H GLN A 14 -5.403 -4.323 -1.263 1.00 61.01 H new ATOM 0 HA GLN A 14 -5.300 -3.805 1.698 1.00 23.05 H new ATOM 0 HB2 GLN A 14 -6.832 -5.658 0.898 1.00 20.44 H new ATOM 0 HB3 GLN A 14 -5.439 -6.435 0.173 1.00 20.44 H new ATOM 0 HG2 GLN A 14 -4.334 -6.485 2.470 1.00 61.50 H new ATOM 0 HG3 GLN A 14 -5.807 -5.829 3.155 1.00 61.50 H new ATOM 0 HE21 GLN A 14 -5.069 -8.181 4.268 1.00 64.45 H new ATOM 0 HE22 GLN A 14 -6.043 -9.518 3.649 1.00 64.45 H new ATOM 192 N THR A 15 -2.870 -3.325 0.743 1.00 42.24 N ATOM 193 CA THR A 15 -1.405 -3.308 0.704 1.00 64.21 C ATOM 194 C THR A 15 -0.937 -2.277 1.700 1.00 41.00 C ATOM 195 O THR A 15 -1.801 -1.559 2.173 1.00 74.11 O ATOM 196 CB THR A 15 -0.866 -3.038 -0.724 1.00 12.01 C ATOM 197 OG1 THR A 15 0.571 -3.022 -0.654 1.00 23.54 O ATOM 198 CG2 THR A 15 -1.396 -1.700 -1.301 1.00 3.54 C ATOM 0 H THR A 15 -3.302 -2.404 0.823 1.00 42.24 H new ATOM 0 HA THR A 15 -1.010 -4.287 0.975 1.00 64.21 H new ATOM 0 HB THR A 15 -1.213 -3.824 -1.395 1.00 12.01 H new ATOM 0 HG1 THR A 15 0.938 -2.774 -1.528 1.00 23.54 H new ATOM 0 HG21 THR A 15 -0.993 -1.551 -2.303 1.00 3.54 H new ATOM 0 HG22 THR A 15 -2.485 -1.730 -1.348 1.00 3.54 H new ATOM 0 HG23 THR A 15 -1.083 -0.877 -0.658 1.00 3.54 H new ATOM 206 N TYR A 16 0.370 -2.188 2.047 1.00 3.14 N ATOM 207 CA TYR A 16 0.790 -1.336 3.163 1.00 74.43 C ATOM 208 C TYR A 16 2.047 -0.573 2.808 1.00 13.52 C ATOM 209 O TYR A 16 2.737 -1.002 1.898 1.00 4.51 O ATOM 210 CB TYR A 16 1.025 -2.217 4.417 1.00 1.44 C ATOM 211 CG TYR A 16 -0.161 -3.158 4.690 1.00 74.32 C ATOM 212 CD1 TYR A 16 -0.344 -4.313 3.921 1.00 34.24 C ATOM 213 CD2 TYR A 16 -1.070 -2.890 5.719 1.00 50.05 C ATOM 214 CE1 TYR A 16 -1.458 -5.132 4.122 1.00 72.03 C ATOM 215 CE2 TYR A 16 -2.120 -3.768 5.996 1.00 12.03 C ATOM 216 CZ TYR A 16 -2.356 -4.865 5.155 1.00 32.34 C ATOM 217 OH TYR A 16 -3.467 -5.695 5.332 1.00 14.24 O ATOM 0 H TYR A 16 1.127 -2.686 1.578 1.00 3.14 H new ATOM 0 HA TYR A 16 0.006 -0.609 3.374 1.00 74.43 H new ATOM 0 HB2 TYR A 16 1.932 -2.806 4.281 1.00 1.44 H new ATOM 0 HB3 TYR A 16 1.187 -1.577 5.284 1.00 1.44 H new ATOM 0 HD1 TYR A 16 0.382 -4.574 3.165 1.00 34.24 H new ATOM 0 HD2 TYR A 16 -0.958 -1.991 6.308 1.00 50.05 H new ATOM 0 HE1 TYR A 16 -1.625 -5.978 3.472 1.00 72.03 H new ATOM 0 HE2 TYR A 16 -2.750 -3.602 6.857 1.00 12.03 H new ATOM 0 HH TYR A 16 -3.995 -5.377 6.094 1.00 14.24 H new ATOM 227 N TRP A 17 2.359 0.551 3.500 1.00 41.43 N ATOM 228 CA TRP A 17 3.614 1.260 3.232 1.00 2.14 C ATOM 229 C TRP A 17 4.714 0.516 3.957 1.00 2.34 C ATOM 230 O TRP A 17 4.391 -0.056 4.985 1.00 74.42 O ATOM 231 CB TRP A 17 3.574 2.724 3.752 1.00 53.51 C ATOM 232 CG TRP A 17 2.592 3.559 2.970 1.00 71.25 C ATOM 233 CD1 TRP A 17 1.419 4.060 3.396 1.00 61.40 C ATOM 234 CD2 TRP A 17 2.754 3.995 1.536 1.00 74.21 C ATOM 235 NE1 TRP A 17 0.845 4.718 2.419 1.00 34.04 N ATOM 236 CE2 TRP A 17 1.577 4.675 1.290 1.00 14.22 C ATOM 237 CE3 TRP A 17 3.738 3.857 0.559 1.00 33.41 C ATOM 238 CZ2 TRP A 17 1.277 5.194 0.032 1.00 35.00 C ATOM 239 CZ3 TRP A 17 3.446 4.355 -0.717 1.00 60.21 C ATOM 240 CH2 TRP A 17 2.229 5.005 -0.979 1.00 11.11 C ATOM 0 H TRP A 17 1.773 0.968 4.224 1.00 41.43 H new ATOM 0 HA TRP A 17 3.781 1.296 2.155 1.00 2.14 H new ATOM 0 HB2 TRP A 17 3.300 2.730 4.807 1.00 53.51 H new ATOM 0 HB3 TRP A 17 4.568 3.165 3.679 1.00 53.51 H new ATOM 0 HD1 TRP A 17 1.013 3.939 4.389 1.00 61.40 H new ATOM 0 HE1 TRP A 17 -0.048 5.204 2.504 1.00 34.04 H new ATOM 0 HE3 TRP A 17 4.685 3.386 0.776 1.00 33.41 H new ATOM 0 HZ2 TRP A 17 0.352 5.719 -0.156 1.00 35.00 H new ATOM 0 HZ3 TRP A 17 4.168 4.237 -1.512 1.00 60.21 H new ATOM 0 HH2 TRP A 17 2.023 5.365 -1.976 1.00 11.11 H new ATOM 251 N PRO A 18 5.998 0.469 3.513 1.00 43.24 N ATOM 252 CA PRO A 18 7.008 -0.256 4.273 1.00 4.53 C ATOM 253 C PRO A 18 7.448 0.561 5.460 1.00 22.20 C ATOM 254 O PRO A 18 6.855 1.581 5.775 1.00 14.41 O ATOM 255 CB PRO A 18 8.128 -0.353 3.210 1.00 74.41 C ATOM 256 CG PRO A 18 7.965 0.965 2.420 1.00 70.23 C ATOM 257 CD PRO A 18 6.431 1.124 2.285 1.00 54.12 C ATOM 0 HA PRO A 18 6.692 -1.214 4.686 1.00 4.53 H new ATOM 0 HB2 PRO A 18 9.114 -0.431 3.668 1.00 74.41 H new ATOM 0 HB3 PRO A 18 8.004 -1.226 2.570 1.00 74.41 H new ATOM 0 HG2 PRO A 18 8.410 1.807 2.950 1.00 70.23 H new ATOM 0 HG3 PRO A 18 8.449 0.910 1.445 1.00 70.23 H new ATOM 0 HD2 PRO A 18 6.123 2.169 2.239 1.00 54.12 H new ATOM 0 HD3 PRO A 18 6.039 0.637 1.392 1.00 54.12 H new