USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 127 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 6 GLN : amide:sc= -0.391 K(o=0.7,f=-0.8) USER MOD Set 1.2: A 9 LYS NZ :NH3+ 168:sc= 1.09 (180deg=0.622) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 2.176 -2.407 -1.004 1.00 0.14 N ATOM 21 CA GLY A 2 2.152 -3.646 -1.758 1.00 64.05 C ATOM 22 C GLY A 2 3.522 -4.286 -1.866 1.00 3.14 C ATOM 23 O GLY A 2 3.754 -5.135 -2.727 1.00 1.14 O ATOM 0 HA2 GLY A 2 1.465 -4.345 -1.281 1.00 64.05 H new ATOM 0 HA3 GLY A 2 1.765 -3.451 -2.758 1.00 64.05 H new ATOM 27 N LYS A 3 4.434 -3.878 -0.990 1.00 4.50 N ATOM 28 CA LYS A 3 5.790 -4.416 -0.989 1.00 14.42 C ATOM 29 C LYS A 3 5.931 -5.532 0.041 1.00 10.42 C ATOM 30 O LYS A 3 6.628 -6.519 -0.191 1.00 63.43 O ATOM 31 CB LYS A 3 6.801 -3.305 -0.695 1.00 70.24 C ATOM 32 CG LYS A 3 7.717 -2.992 -1.866 1.00 20.12 C ATOM 33 CD LYS A 3 7.092 -1.976 -2.807 1.00 72.21 C ATOM 34 CE LYS A 3 7.569 -2.174 -4.238 1.00 24.04 C ATOM 35 NZ LYS A 3 6.617 -2.999 -5.031 1.00 62.31 N ATOM 0 H LYS A 3 4.259 -3.176 -0.271 1.00 4.50 H new ATOM 0 HA LYS A 3 5.991 -4.830 -1.977 1.00 14.42 H new ATOM 0 HB2 LYS A 3 6.262 -2.400 -0.414 1.00 70.24 H new ATOM 0 HB3 LYS A 3 7.408 -3.595 0.163 1.00 70.24 H new ATOM 0 HG2 LYS A 3 8.667 -2.608 -1.494 1.00 20.12 H new ATOM 0 HG3 LYS A 3 7.936 -3.909 -2.413 1.00 20.12 H new ATOM 0 HD2 LYS A 3 6.006 -2.063 -2.769 1.00 72.21 H new ATOM 0 HD3 LYS A 3 7.343 -0.969 -2.475 1.00 72.21 H new ATOM 0 HE2 LYS A 3 7.694 -1.203 -4.717 1.00 24.04 H new ATOM 0 HE3 LYS A 3 8.547 -2.654 -4.231 1.00 24.04 H new ATOM 0 HZ1 LYS A 3 6.978 -3.111 -6.000 1.00 62.31 H new ATOM 0 HZ2 LYS A 3 6.517 -3.935 -4.589 1.00 62.31 H new ATOM 0 HZ3 LYS A 3 5.690 -2.529 -5.059 1.00 62.31 H new ATOM 49 N TYR A 4 5.264 -5.369 1.179 1.00 45.54 N ATOM 50 CA TYR A 4 5.317 -6.362 2.244 1.00 31.14 C ATOM 51 C TYR A 4 4.514 -7.605 1.871 1.00 0.50 C ATOM 52 O TYR A 4 5.019 -8.725 1.935 1.00 12.23 O ATOM 53 CB TYR A 4 4.783 -5.769 3.549 1.00 31.45 C ATOM 54 CG TYR A 4 4.769 -4.258 3.567 1.00 40.51 C ATOM 55 CD1 TYR A 4 5.893 -3.538 3.953 1.00 10.53 C ATOM 56 CD2 TYR A 4 3.632 -3.549 3.198 1.00 23.11 C ATOM 57 CE1 TYR A 4 5.885 -2.156 3.971 1.00 31.24 C ATOM 58 CE2 TYR A 4 3.616 -2.168 3.212 1.00 54.12 C ATOM 59 CZ TYR A 4 4.744 -1.476 3.599 1.00 1.04 C ATOM 60 OH TYR A 4 4.731 -0.100 3.616 1.00 61.12 O ATOM 0 H TYR A 4 4.681 -4.558 1.387 1.00 45.54 H new ATOM 0 HA TYR A 4 6.358 -6.653 2.384 1.00 31.14 H new ATOM 0 HB2 TYR A 4 3.770 -6.135 3.717 1.00 31.45 H new ATOM 0 HB3 TYR A 4 5.393 -6.128 4.378 1.00 31.45 H new ATOM 0 HD1 TYR A 4 6.788 -4.067 4.244 1.00 10.53 H new ATOM 0 HD2 TYR A 4 2.746 -4.087 2.895 1.00 23.11 H new ATOM 0 HE1 TYR A 4 6.767 -1.612 4.275 1.00 31.24 H new ATOM 0 HE2 TYR A 4 2.724 -1.633 2.921 1.00 54.12 H new ATOM 0 HH TYR A 4 3.852 0.222 3.325 1.00 61.12 H new ATOM 70 N GLU A 5 3.261 -7.396 1.480 1.00 13.21 N ATOM 71 CA GLU A 5 2.387 -8.499 1.096 1.00 3.43 C ATOM 72 C GLU A 5 2.946 -9.238 -0.116 1.00 33.41 C ATOM 73 O GLU A 5 2.426 -10.281 -0.512 1.00 61.22 O ATOM 74 CB GLU A 5 0.981 -7.981 0.788 1.00 13.02 C ATOM 75 CG GLU A 5 0.301 -7.322 1.977 1.00 52.05 C ATOM 76 CD GLU A 5 -1.169 -7.681 2.081 1.00 42.24 C ATOM 77 OE1 GLU A 5 -1.951 -7.241 1.212 1.00 5.10 O ATOM 78 OE2 GLU A 5 -1.537 -8.402 3.031 1.00 22.34 O ATOM 0 H GLU A 5 2.828 -6.474 1.421 1.00 13.21 H new ATOM 0 HA GLU A 5 2.334 -9.196 1.932 1.00 3.43 H new ATOM 0 HB2 GLU A 5 1.038 -7.264 -0.031 1.00 13.02 H new ATOM 0 HB3 GLU A 5 0.365 -8.811 0.442 1.00 13.02 H new ATOM 0 HG2 GLU A 5 0.810 -7.621 2.893 1.00 52.05 H new ATOM 0 HG3 GLU A 5 0.402 -6.240 1.895 1.00 52.05 H new ATOM 85 N GLN A 6 4.006 -8.690 -0.699 1.00 65.04 N ATOM 86 CA GLN A 6 4.635 -9.297 -1.867 1.00 35.00 C ATOM 87 C GLN A 6 5.796 -10.195 -1.455 1.00 23.10 C ATOM 88 O GLN A 6 6.033 -11.239 -2.063 1.00 73.31 O ATOM 89 CB GLN A 6 5.128 -8.214 -2.828 1.00 13.10 C ATOM 90 CG GLN A 6 4.928 -8.564 -4.294 1.00 32.13 C ATOM 91 CD GLN A 6 5.533 -9.905 -4.661 1.00 51.42 C ATOM 92 OE1 GLN A 6 4.820 -10.892 -4.842 1.00 32.11 O ATOM 93 NE2 GLN A 6 6.855 -9.946 -4.774 1.00 64.51 N ATOM 0 H GLN A 6 4.448 -7.827 -0.383 1.00 65.04 H new ATOM 0 HA GLN A 6 3.888 -9.909 -2.373 1.00 35.00 H new ATOM 0 HB2 GLN A 6 4.606 -7.282 -2.611 1.00 13.10 H new ATOM 0 HB3 GLN A 6 6.188 -8.035 -2.647 1.00 13.10 H new ATOM 0 HG2 GLN A 6 3.861 -8.577 -4.518 1.00 32.13 H new ATOM 0 HG3 GLN A 6 5.375 -7.786 -4.914 1.00 32.13 H new ATOM 0 HE21 GLN A 6 7.407 -9.103 -4.615 1.00 64.51 H new ATOM 0 HE22 GLN A 6 7.319 -10.820 -5.020 1.00 64.51 H new ATOM 102 N TYR A 7 6.518 -9.782 -0.419 1.00 63.14 N ATOM 103 CA TYR A 7 7.657 -10.548 0.072 1.00 5.12 C ATOM 104 C TYR A 7 7.277 -11.359 1.307 1.00 12.32 C ATOM 105 O TYR A 7 7.954 -12.324 1.662 1.00 33.14 O ATOM 106 CB TYR A 7 8.823 -9.614 0.401 1.00 1.31 C ATOM 107 CG TYR A 7 8.819 -9.120 1.830 1.00 14.21 C ATOM 108 CD1 TYR A 7 9.180 -9.958 2.877 1.00 20.52 C ATOM 109 CD2 TYR A 7 8.454 -7.814 2.133 1.00 13.31 C ATOM 110 CE1 TYR A 7 9.176 -9.512 4.184 1.00 5.52 C ATOM 111 CE2 TYR A 7 8.449 -7.358 3.437 1.00 13.42 C ATOM 112 CZ TYR A 7 8.810 -8.210 4.459 1.00 24.42 C ATOM 113 OH TYR A 7 8.807 -7.761 5.760 1.00 50.12 O ATOM 0 H TYR A 7 6.335 -8.921 0.097 1.00 63.14 H new ATOM 0 HA TYR A 7 7.963 -11.238 -0.714 1.00 5.12 H new ATOM 0 HB2 TYR A 7 9.761 -10.135 0.208 1.00 1.31 H new ATOM 0 HB3 TYR A 7 8.791 -8.756 -0.271 1.00 1.31 H new ATOM 0 HD1 TYR A 7 9.469 -10.977 2.665 1.00 20.52 H new ATOM 0 HD2 TYR A 7 8.169 -7.144 1.335 1.00 13.31 H new ATOM 0 HE1 TYR A 7 9.458 -10.178 4.986 1.00 5.52 H new ATOM 0 HE2 TYR A 7 8.164 -6.339 3.655 1.00 13.42 H new ATOM 0 HH TYR A 7 8.526 -6.822 5.781 1.00 50.12 H new ATOM 123 N ILE A 8 6.189 -10.959 1.957 1.00 74.34 N ATOM 124 CA ILE A 8 5.716 -11.649 3.151 1.00 51.14 C ATOM 125 C ILE A 8 4.786 -12.802 2.788 1.00 42.13 C ATOM 126 O ILE A 8 4.513 -13.677 3.610 1.00 1.40 O ATOM 127 CB ILE A 8 4.977 -10.688 4.100 1.00 10.24 C ATOM 128 CG1 ILE A 8 5.028 -11.215 5.536 1.00 72.32 C ATOM 129 CG2 ILE A 8 3.536 -10.501 3.650 1.00 70.44 C ATOM 130 CD1 ILE A 8 6.160 -10.635 6.353 1.00 4.52 C ATOM 0 H ILE A 8 5.619 -10.161 1.677 1.00 74.34 H new ATOM 0 HA ILE A 8 6.597 -12.042 3.658 1.00 51.14 H new ATOM 0 HB ILE A 8 5.474 -9.719 4.070 1.00 10.24 H new ATOM 0 HG12 ILE A 8 4.083 -10.991 6.030 1.00 72.32 H new ATOM 0 HG13 ILE A 8 5.127 -12.300 5.513 1.00 72.32 H new ATOM 0 HG21 ILE A 8 3.028 -9.819 4.331 1.00 70.44 H new ATOM 0 HG22 ILE A 8 3.520 -10.086 2.642 1.00 70.44 H new ATOM 0 HG23 ILE A 8 3.026 -11.464 3.653 1.00 70.44 H new ATOM 0 HD11 ILE A 8 6.134 -11.053 7.359 1.00 4.52 H new ATOM 0 HD12 ILE A 8 7.112 -10.881 5.882 1.00 4.52 H new ATOM 0 HD13 ILE A 8 6.051 -9.552 6.408 1.00 4.52 H new ATOM 142 N LYS A 9 4.303 -12.798 1.550 1.00 64.11 N ATOM 143 CA LYS A 9 3.406 -13.845 1.075 1.00 43.22 C ATOM 144 C LYS A 9 4.182 -15.115 0.739 1.00 54.32 C ATOM 145 O LYS A 9 3.591 -16.154 0.444 1.00 50.33 O ATOM 146 CB LYS A 9 2.635 -13.364 -0.157 1.00 25.22 C ATOM 147 CG LYS A 9 3.525 -13.054 -1.348 1.00 70.12 C ATOM 148 CD LYS A 9 2.894 -13.518 -2.651 1.00 3.44 C ATOM 149 CE LYS A 9 1.579 -12.802 -2.919 1.00 2.12 C ATOM 150 NZ LYS A 9 1.768 -11.332 -3.065 1.00 75.04 N ATOM 0 H LYS A 9 4.518 -12.081 0.857 1.00 64.11 H new ATOM 0 HA LYS A 9 2.699 -14.073 1.872 1.00 43.22 H new ATOM 0 HB2 LYS A 9 1.912 -14.127 -0.443 1.00 25.22 H new ATOM 0 HB3 LYS A 9 2.069 -12.470 0.105 1.00 25.22 H new ATOM 0 HG2 LYS A 9 3.711 -11.981 -1.395 1.00 70.12 H new ATOM 0 HG3 LYS A 9 4.492 -13.540 -1.217 1.00 70.12 H new ATOM 0 HD2 LYS A 9 3.583 -13.336 -3.475 1.00 3.44 H new ATOM 0 HD3 LYS A 9 2.722 -14.594 -2.611 1.00 3.44 H new ATOM 0 HE2 LYS A 9 1.126 -13.202 -3.826 1.00 2.12 H new ATOM 0 HE3 LYS A 9 0.885 -13.000 -2.102 1.00 2.12 H new ATOM 0 HZ1 LYS A 9 0.898 -10.906 -3.444 1.00 75.04 H new ATOM 0 HZ2 LYS A 9 1.981 -10.915 -2.136 1.00 75.04 H new ATOM 0 HZ3 LYS A 9 2.557 -11.146 -3.717 1.00 75.04 H new ATOM 164 N TRP A 10 5.506 -15.024 0.787 1.00 54.10 N ATOM 165 CA TRP A 10 6.361 -16.167 0.489 1.00 43.12 C ATOM 166 C TRP A 10 6.260 -17.223 1.584 1.00 71.02 C ATOM 167 O TRP A 10 5.906 -18.376 1.336 1.00 24.13 O ATOM 168 CB TRP A 10 7.814 -15.715 0.332 1.00 61.24 C ATOM 169 CG TRP A 10 8.176 -15.357 -1.078 1.00 74.32 C ATOM 170 CD1 TRP A 10 8.375 -14.103 -1.580 1.00 55.20 C ATOM 171 CD2 TRP A 10 8.379 -16.264 -2.167 1.00 70.13 C ATOM 172 NE1 TRP A 10 8.689 -14.175 -2.916 1.00 23.14 N ATOM 173 CE2 TRP A 10 8.699 -15.490 -3.300 1.00 4.13 C ATOM 174 CE3 TRP A 10 8.324 -17.654 -2.296 1.00 32.52 C ATOM 175 CZ2 TRP A 10 8.962 -16.062 -4.542 1.00 15.51 C ATOM 176 CZ3 TRP A 10 8.584 -18.220 -3.529 1.00 72.25 C ATOM 177 CH2 TRP A 10 8.900 -17.425 -4.639 1.00 63.10 C ATOM 0 H TRP A 10 6.011 -14.171 1.029 1.00 54.10 H new ATOM 0 HA TRP A 10 6.021 -16.609 -0.448 1.00 43.12 H new ATOM 0 HB2 TRP A 10 7.990 -14.853 0.975 1.00 61.24 H new ATOM 0 HB3 TRP A 10 8.474 -16.511 0.678 1.00 61.24 H new ATOM 0 HD1 TRP A 10 8.297 -13.189 -1.011 1.00 55.20 H new ATOM 0 HE1 TRP A 10 8.883 -13.379 -3.523 1.00 23.14 H new ATOM 0 HE3 TRP A 10 8.082 -18.275 -1.446 1.00 32.52 H new ATOM 0 HZ2 TRP A 10 9.206 -15.451 -5.398 1.00 15.51 H new ATOM 0 HZ3 TRP A 10 8.543 -19.294 -3.639 1.00 72.25 H new ATOM 0 HH2 TRP A 10 9.098 -17.898 -5.590 1.00 63.10 H new ATOM 188 N PRO A 11 6.577 -16.823 2.824 1.00 33.23 N ATOM 189 CA PRO A 11 6.528 -17.721 3.982 1.00 31.11 C ATOM 190 C PRO A 11 5.100 -18.099 4.363 1.00 45.02 C ATOM 191 O PRO A 11 4.819 -19.254 4.684 1.00 51.44 O ATOM 192 CB PRO A 11 7.179 -16.898 5.097 1.00 74.22 C ATOM 193 CG PRO A 11 6.964 -15.480 4.695 1.00 14.24 C ATOM 194 CD PRO A 11 7.006 -15.464 3.192 1.00 4.34 C ATOM 0 HA PRO A 11 7.029 -18.668 3.784 1.00 31.11 H new ATOM 0 HB2 PRO A 11 6.722 -17.109 6.064 1.00 74.22 H new ATOM 0 HB3 PRO A 11 8.241 -17.127 5.190 1.00 74.22 H new ATOM 0 HG2 PRO A 11 6.006 -15.111 5.062 1.00 14.24 H new ATOM 0 HG3 PRO A 11 7.736 -14.834 5.114 1.00 14.24 H new ATOM 0 HD2 PRO A 11 6.339 -14.707 2.780 1.00 4.34 H new ATOM 0 HD3 PRO A 11 8.007 -15.244 2.820 1.00 4.34 H new ATOM 202 N TRP A 12 4.204 -17.120 4.325 1.00 43.33 N ATOM 203 CA TRP A 12 2.805 -17.351 4.666 1.00 41.24 C ATOM 204 C TRP A 12 2.250 -18.550 3.905 1.00 42.23 C ATOM 205 O TRP A 12 1.393 -19.275 4.410 1.00 51.11 O ATOM 206 CB TRP A 12 1.972 -16.106 4.358 1.00 14.31 C ATOM 207 CG TRP A 12 2.355 -14.915 5.184 1.00 63.22 C ATOM 208 CD1 TRP A 12 1.940 -13.626 5.006 1.00 65.22 C ATOM 209 CD2 TRP A 12 3.232 -14.904 6.316 1.00 41.14 C ATOM 210 NE1 TRP A 12 2.507 -12.814 5.959 1.00 74.31 N ATOM 211 CE2 TRP A 12 3.302 -13.574 6.775 1.00 64.11 C ATOM 212 CE3 TRP A 12 3.963 -15.888 6.987 1.00 12.30 C ATOM 213 CZ2 TRP A 12 4.075 -13.206 7.873 1.00 22.00 C ATOM 214 CZ3 TRP A 12 4.730 -15.521 8.076 1.00 14.25 C ATOM 215 CH2 TRP A 12 4.780 -14.190 8.511 1.00 5.34 C ATOM 0 H TRP A 12 4.421 -16.159 4.062 1.00 43.33 H new ATOM 0 HA TRP A 12 2.747 -17.564 5.733 1.00 41.24 H new ATOM 0 HB2 TRP A 12 2.081 -15.857 3.302 1.00 14.31 H new ATOM 0 HB3 TRP A 12 0.919 -16.332 4.526 1.00 14.31 H new ATOM 0 HD1 TRP A 12 1.266 -13.294 4.231 1.00 65.22 H new ATOM 0 HE1 TRP A 12 2.360 -11.808 6.045 1.00 74.31 H new ATOM 0 HE3 TRP A 12 3.929 -16.917 6.660 1.00 12.30 H new ATOM 0 HZ2 TRP A 12 4.117 -12.180 8.209 1.00 22.00 H new ATOM 0 HZ3 TRP A 12 5.301 -16.273 8.601 1.00 14.25 H new ATOM 0 HH2 TRP A 12 5.387 -13.936 9.367 1.00 5.34 H new ATOM 226 N TYR A 13 2.744 -18.753 2.688 1.00 20.14 N ATOM 227 CA TYR A 13 2.295 -19.864 1.857 1.00 2.22 C ATOM 228 C TYR A 13 2.176 -21.145 2.677 1.00 2.34 C ATOM 229 O TYR A 13 1.110 -21.757 2.743 1.00 22.11 O ATOM 230 CB TYR A 13 3.262 -20.079 0.692 1.00 62.32 C ATOM 231 CG TYR A 13 2.764 -19.516 -0.620 1.00 45.11 C ATOM 232 CD1 TYR A 13 2.120 -18.286 -0.670 1.00 74.14 C ATOM 233 CD2 TYR A 13 2.938 -20.214 -1.809 1.00 50.50 C ATOM 234 CE1 TYR A 13 1.662 -17.768 -1.866 1.00 44.35 C ATOM 235 CE2 TYR A 13 2.485 -19.702 -3.010 1.00 25.12 C ATOM 236 CZ TYR A 13 1.848 -18.479 -3.033 1.00 62.14 C ATOM 237 OH TYR A 13 1.395 -17.967 -4.227 1.00 53.04 O ATOM 0 H TYR A 13 3.455 -18.163 2.256 1.00 20.14 H new ATOM 0 HA TYR A 13 1.310 -19.615 1.462 1.00 2.22 H new ATOM 0 HB2 TYR A 13 4.219 -19.618 0.936 1.00 62.32 H new ATOM 0 HB3 TYR A 13 3.443 -21.147 0.574 1.00 62.32 H new ATOM 0 HD1 TYR A 13 1.975 -17.725 0.242 1.00 74.14 H new ATOM 0 HD2 TYR A 13 3.435 -21.172 -1.794 1.00 50.50 H new ATOM 0 HE1 TYR A 13 1.161 -16.811 -1.887 1.00 44.35 H new ATOM 0 HE2 TYR A 13 2.629 -20.257 -3.926 1.00 25.12 H new ATOM 0 HH TYR A 13 1.607 -18.591 -4.952 1.00 53.04 H new ATOM 247 N VAL A 14 3.279 -21.544 3.303 1.00 43.04 N ATOM 248 CA VAL A 14 3.300 -22.751 4.121 1.00 41.34 C ATOM 249 C VAL A 14 2.032 -22.868 4.959 1.00 61.53 C ATOM 250 O VAL A 14 1.538 -23.969 5.204 1.00 61.01 O ATOM 251 CB VAL A 14 4.524 -22.774 5.055 1.00 1.04 C ATOM 252 CG1 VAL A 14 5.810 -22.631 4.255 1.00 31.14 C ATOM 253 CG2 VAL A 14 4.414 -21.677 6.104 1.00 61.41 C ATOM 0 H VAL A 14 4.170 -21.049 3.259 1.00 43.04 H new ATOM 0 HA VAL A 14 3.359 -23.597 3.437 1.00 41.34 H new ATOM 0 HB VAL A 14 4.549 -23.735 5.568 1.00 1.04 H new ATOM 0 HG11 VAL A 14 6.664 -22.649 4.932 1.00 31.14 H new ATOM 0 HG12 VAL A 14 5.891 -23.455 3.546 1.00 31.14 H new ATOM 0 HG13 VAL A 14 5.798 -21.686 3.712 1.00 31.14 H new ATOM 0 HG21 VAL A 14 5.287 -21.708 6.756 1.00 61.41 H new ATOM 0 HG22 VAL A 14 4.363 -20.706 5.611 1.00 61.41 H new ATOM 0 HG23 VAL A 14 3.513 -21.830 6.698 1.00 61.41 H new ATOM 263 N TRP A 15 1.510 -21.728 5.395 1.00 40.13 N ATOM 264 CA TRP A 15 0.298 -21.703 6.206 1.00 51.04 C ATOM 265 C TRP A 15 -0.945 -21.627 5.325 1.00 4.13 C ATOM 266 O TRP A 15 -1.848 -22.457 5.436 1.00 12.45 O ATOM 267 CB TRP A 15 0.329 -20.516 7.169 1.00 12.44 C ATOM 268 CG TRP A 15 -0.987 -20.261 7.840 1.00 10.23 C ATOM 269 CD1 TRP A 15 -1.760 -19.141 7.729 1.00 12.53 C ATOM 270 CD2 TRP A 15 -1.682 -21.144 8.727 1.00 31.21 C ATOM 271 NE1 TRP A 15 -2.894 -19.274 8.494 1.00 71.32 N ATOM 272 CE2 TRP A 15 -2.870 -20.495 9.115 1.00 14.11 C ATOM 273 CE3 TRP A 15 -1.417 -22.421 9.229 1.00 35.14 C ATOM 274 CZ2 TRP A 15 -3.789 -21.080 9.982 1.00 31.22 C ATOM 275 CZ3 TRP A 15 -2.330 -23.001 10.090 1.00 11.51 C ATOM 276 CH2 TRP A 15 -3.505 -22.331 10.459 1.00 45.01 C ATOM 0 H TRP A 15 1.907 -20.809 5.201 1.00 40.13 H new ATOM 0 HA TRP A 15 0.256 -22.628 6.782 1.00 51.04 H new ATOM 0 HB2 TRP A 15 1.088 -20.695 7.930 1.00 12.44 H new ATOM 0 HB3 TRP A 15 0.630 -19.622 6.623 1.00 12.44 H new ATOM 0 HD1 TRP A 15 -1.516 -18.277 7.128 1.00 12.53 H new ATOM 0 HE1 TRP A 15 -3.633 -18.577 8.585 1.00 71.32 H new ATOM 0 HE3 TRP A 15 -0.515 -22.945 8.949 1.00 35.14 H new ATOM 0 HZ2 TRP A 15 -4.694 -20.565 10.268 1.00 31.22 H new ATOM 0 HZ3 TRP A 15 -2.135 -23.987 10.485 1.00 11.51 H new ATOM 0 HH2 TRP A 15 -4.199 -22.811 11.133 1.00 45.01 H new