USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 155 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 GLN : amide:sc= -0.0839 K(o=-0.084,f=-1.5!) USER MOD Single : A 1 GLN N :NH3+ 155:sc= 0.0125 (180deg=-0.214) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0889 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 159:sc= -2.86! (180deg=-4.16!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.189 0.302 -0.568 1.00 32.21 N ATOM 2 CA GLN A 1 0.889 1.206 -1.672 1.00 63.22 C ATOM 3 C GLN A 1 0.391 0.433 -2.888 1.00 43.21 C ATOM 4 O GLN A 1 0.649 -0.760 -3.045 1.00 73.11 O ATOM 5 CB GLN A 1 2.129 2.021 -2.043 1.00 54.21 C ATOM 6 CG GLN A 1 3.412 1.206 -2.049 1.00 4.42 C ATOM 7 CD GLN A 1 4.514 1.860 -2.861 1.00 4.24 C ATOM 8 OE1 GLN A 1 4.248 2.589 -3.817 1.00 12.34 O ATOM 9 NE2 GLN A 1 5.761 1.599 -2.485 1.00 2.20 N ATOM 0 H1 GLN A 1 1.891 0.742 0.060 1.00 32.21 H new ATOM 0 H2 GLN A 1 0.319 0.107 -0.033 1.00 32.21 H new ATOM 0 H3 GLN A 1 1.572 -0.589 -0.943 1.00 32.21 H new ATOM 0 HA GLN A 1 0.100 1.885 -1.348 1.00 63.22 H new ATOM 0 HB2 GLN A 1 1.983 2.461 -3.030 1.00 54.21 H new ATOM 0 HB3 GLN A 1 2.236 2.846 -1.339 1.00 54.21 H new ATOM 0 HG2 GLN A 1 3.755 1.067 -1.024 1.00 4.42 H new ATOM 0 HG3 GLN A 1 3.207 0.215 -2.454 1.00 4.42 H new ATOM 0 HE21 GLN A 1 5.936 0.989 -1.686 1.00 2.20 H new ATOM 0 HE22 GLN A 1 6.544 2.009 -2.995 1.00 2.20 H new ATOM 18 N PRO A 2 -0.340 1.127 -3.773 1.00 61.24 N ATOM 19 CA PRO A 2 -0.890 0.526 -4.993 1.00 51.33 C ATOM 20 C PRO A 2 0.194 0.185 -6.009 1.00 74.54 C ATOM 21 O PRO A 2 1.015 1.030 -6.364 1.00 71.35 O ATOM 22 CB PRO A 2 -1.813 1.617 -5.540 1.00 54.04 C ATOM 23 CG PRO A 2 -1.259 2.890 -5.001 1.00 61.13 C ATOM 24 CD PRO A 2 -0.688 2.554 -3.651 1.00 11.23 C ATOM 0 HA PRO A 2 -1.397 -0.418 -4.791 1.00 51.33 H new ATOM 0 HB2 PRO A 2 -1.820 1.619 -6.630 1.00 54.04 H new ATOM 0 HB3 PRO A 2 -2.842 1.464 -5.215 1.00 54.04 H new ATOM 0 HG2 PRO A 2 -0.490 3.291 -5.661 1.00 61.13 H new ATOM 0 HG3 PRO A 2 -2.036 3.650 -4.918 1.00 61.13 H new ATOM 0 HD2 PRO A 2 0.187 3.163 -3.422 1.00 11.23 H new ATOM 0 HD3 PRO A 2 -1.412 2.724 -2.855 1.00 11.23 H new ATOM 32 N PHE A 3 0.190 -1.060 -6.475 1.00 62.31 N ATOM 33 CA PHE A 3 1.174 -1.513 -7.452 1.00 51.12 C ATOM 34 C PHE A 3 0.933 -2.971 -7.828 1.00 70.15 C ATOM 35 O PHE A 3 1.145 -3.373 -8.973 1.00 13.54 O ATOM 36 CB PHE A 3 2.590 -1.344 -6.897 1.00 44.04 C ATOM 37 CG PHE A 3 3.547 -0.728 -7.877 1.00 70.53 C ATOM 38 CD1 PHE A 3 4.089 -1.484 -8.905 1.00 23.23 C ATOM 39 CD2 PHE A 3 3.905 0.607 -7.771 1.00 73.23 C ATOM 40 CE1 PHE A 3 4.970 -0.922 -9.807 1.00 35.24 C ATOM 41 CE2 PHE A 3 4.786 1.173 -8.672 1.00 12.44 C ATOM 42 CZ PHE A 3 5.320 0.409 -9.691 1.00 12.31 C ATOM 0 H PHE A 3 -0.483 -1.772 -6.192 1.00 62.31 H new ATOM 0 HA PHE A 3 1.068 -0.902 -8.349 1.00 51.12 H new ATOM 0 HB2 PHE A 3 2.549 -0.724 -6.002 1.00 44.04 H new ATOM 0 HB3 PHE A 3 2.971 -2.319 -6.592 1.00 44.04 H new ATOM 0 HD1 PHE A 3 3.819 -2.525 -9.001 1.00 23.23 H new ATOM 0 HD2 PHE A 3 3.491 1.210 -6.976 1.00 73.23 H new ATOM 0 HE1 PHE A 3 5.385 -1.523 -10.603 1.00 35.24 H new ATOM 0 HE2 PHE A 3 5.057 2.214 -8.579 1.00 12.44 H new ATOM 0 HZ PHE A 3 6.009 0.851 -10.395 1.00 12.31 H new ATOM 52 N THR A 4 0.489 -3.762 -6.856 1.00 21.32 N ATOM 53 CA THR A 4 0.221 -5.177 -7.083 1.00 32.22 C ATOM 54 C THR A 4 -0.978 -5.369 -8.005 1.00 1.21 C ATOM 55 O THR A 4 -1.082 -6.378 -8.702 1.00 75.11 O ATOM 56 CB THR A 4 -0.040 -5.919 -5.759 1.00 21.43 C ATOM 57 OG1 THR A 4 0.362 -5.104 -4.653 1.00 52.55 O ATOM 58 CG2 THR A 4 0.714 -7.240 -5.722 1.00 53.31 C ATOM 0 H THR A 4 0.307 -3.446 -5.903 1.00 21.32 H new ATOM 0 HA THR A 4 1.110 -5.595 -7.556 1.00 32.22 H new ATOM 0 HB THR A 4 -1.108 -6.126 -5.688 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.191 -5.582 -3.815 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.515 -7.746 -4.778 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.385 -7.870 -6.548 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.784 -7.051 -5.814 1.00 53.31 H new ATOM 66 N LYS A 5 -1.881 -4.394 -8.004 1.00 62.41 N ATOM 67 CA LYS A 5 -3.073 -4.454 -8.840 1.00 33.02 C ATOM 68 C LYS A 5 -2.697 -4.594 -10.312 1.00 41.21 C ATOM 69 O LYS A 5 -3.480 -5.100 -11.116 1.00 31.14 O ATOM 70 CB LYS A 5 -3.926 -3.200 -8.639 1.00 65.11 C ATOM 71 CG LYS A 5 -4.934 -3.324 -7.508 1.00 51.22 C ATOM 72 CD LYS A 5 -6.242 -3.928 -7.992 1.00 52.44 C ATOM 73 CE LYS A 5 -6.856 -4.841 -6.941 1.00 60.43 C ATOM 74 NZ LYS A 5 -8.298 -5.100 -7.207 1.00 61.31 N ATOM 0 H LYS A 5 -1.809 -3.552 -7.433 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.650 -5.330 -8.544 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.270 -2.353 -8.438 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -4.457 -2.980 -9.565 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -4.517 -3.944 -6.714 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -5.123 -2.340 -7.078 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -6.943 -3.131 -8.238 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -6.067 -4.492 -8.908 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -6.315 -5.787 -6.920 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -6.744 -4.388 -5.956 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -8.680 -5.726 -6.469 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -8.819 -4.200 -7.202 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -8.403 -5.555 -8.136 1.00 61.31 H new ATOM 88 N GLY A 6 -1.495 -4.145 -10.657 1.00 50.13 N ATOM 89 CA GLY A 6 -1.036 -4.233 -12.032 1.00 2.31 C ATOM 90 C GLY A 6 -0.535 -5.617 -12.388 1.00 61.42 C ATOM 91 O GLY A 6 -0.454 -5.971 -13.565 1.00 62.13 O ATOM 0 H GLY A 6 -0.830 -3.722 -10.010 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.852 -3.962 -12.702 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.238 -3.509 -12.192 1.00 2.31 H new ATOM 95 N ALA A 7 -0.194 -6.402 -11.372 1.00 53.24 N ATOM 96 CA ALA A 7 0.303 -7.756 -11.584 1.00 11.20 C ATOM 97 C ALA A 7 -0.811 -8.681 -12.061 1.00 24.22 C ATOM 98 O ALA A 7 -0.551 -9.784 -12.545 1.00 25.33 O ATOM 99 CB ALA A 7 0.929 -8.295 -10.307 1.00 30.24 C ATOM 0 H ALA A 7 -0.253 -6.123 -10.393 1.00 53.24 H new ATOM 0 HA ALA A 7 1.066 -7.719 -12.361 1.00 11.20 H new ATOM 0 HB1 ALA A 7 1.296 -9.307 -10.480 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.759 -7.654 -10.010 1.00 30.24 H new ATOM 0 HB3 ALA A 7 0.181 -8.311 -9.514 1.00 30.24 H new ATOM 105 N TYR A 8 -2.052 -8.227 -11.922 1.00 71.23 N ATOM 106 CA TYR A 8 -3.206 -9.015 -12.337 1.00 15.13 C ATOM 107 C TYR A 8 -3.283 -9.110 -13.857 1.00 20.35 C ATOM 108 O TYR A 8 -3.469 -10.192 -14.415 1.00 43.20 O ATOM 109 CB TYR A 8 -4.494 -8.401 -11.786 1.00 23.20 C ATOM 110 CG TYR A 8 -5.623 -9.396 -11.636 1.00 53.02 C ATOM 111 CD1 TYR A 8 -5.454 -10.563 -10.904 1.00 12.40 C ATOM 112 CD2 TYR A 8 -6.859 -9.166 -12.229 1.00 31.21 C ATOM 113 CE1 TYR A 8 -6.482 -11.475 -10.765 1.00 62.35 C ATOM 114 CE2 TYR A 8 -7.894 -10.072 -12.095 1.00 64.33 C ATOM 115 CZ TYR A 8 -7.701 -11.225 -11.362 1.00 65.45 C ATOM 116 OH TYR A 8 -8.728 -12.130 -11.227 1.00 23.14 O ATOM 0 H TYR A 8 -2.284 -7.317 -11.525 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.091 -10.021 -11.934 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.286 -7.951 -10.815 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -4.815 -7.597 -12.448 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -4.502 -10.762 -10.435 1.00 12.40 H new ATOM 0 HD2 TYR A 8 -7.013 -8.265 -12.804 1.00 31.21 H new ATOM 0 HE1 TYR A 8 -6.333 -12.379 -10.192 1.00 62.35 H new ATOM 0 HE2 TYR A 8 -8.849 -9.879 -12.561 1.00 64.33 H new ATOM 0 HH TYR A 8 -9.517 -11.803 -11.707 1.00 23.14 H new ATOM 126 N TYR A 9 -3.140 -7.969 -14.522 1.00 63.15 N ATOM 127 CA TYR A 9 -3.196 -7.921 -15.979 1.00 20.21 C ATOM 128 C TYR A 9 -2.190 -8.888 -16.594 1.00 55.31 C ATOM 129 O TYR A 9 -2.525 -9.664 -17.489 1.00 4.14 O ATOM 130 CB TYR A 9 -2.924 -6.499 -16.474 1.00 1.25 C ATOM 131 CG TYR A 9 -3.875 -6.042 -17.556 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.249 -6.038 -17.345 1.00 33.40 C ATOM 133 CD2 TYR A 9 -3.400 -5.617 -18.791 1.00 4.02 C ATOM 134 CE1 TYR A 9 -6.122 -5.622 -18.332 1.00 11.44 C ATOM 135 CE2 TYR A 9 -4.267 -5.198 -19.783 1.00 45.20 C ATOM 136 CZ TYR A 9 -5.625 -5.203 -19.549 1.00 12.14 C ATOM 137 OH TYR A 9 -6.492 -4.788 -20.535 1.00 33.34 O ATOM 0 H TYR A 9 -2.984 -7.065 -14.076 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.197 -8.221 -16.290 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -2.989 -5.811 -15.631 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -1.903 -6.444 -16.852 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.641 -6.366 -16.393 1.00 33.40 H new ATOM 0 HD2 TYR A 9 -2.336 -5.614 -18.979 1.00 4.02 H new ATOM 0 HE1 TYR A 9 -7.187 -5.625 -18.152 1.00 11.44 H new ATOM 0 HE2 TYR A 9 -3.882 -4.868 -20.737 1.00 45.20 H new ATOM 0 HH TYR A 9 -5.982 -4.524 -21.329 1.00 33.34 H new ATOM 147 N ILE A 10 -0.955 -8.834 -16.108 1.00 31.53 N ATOM 148 CA ILE A 10 0.102 -9.706 -16.608 1.00 3.43 C ATOM 149 C ILE A 10 -0.248 -11.174 -16.392 1.00 43.22 C ATOM 150 O ILE A 10 0.228 -12.049 -17.113 1.00 14.43 O ATOM 151 CB ILE A 10 1.449 -9.404 -15.927 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.774 -7.913 -16.025 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.558 -10.236 -16.556 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.845 -7.402 -17.447 1.00 51.15 C ATOM 0 H ILE A 10 -0.661 -8.196 -15.369 1.00 31.53 H new ATOM 0 HA ILE A 10 0.193 -9.511 -17.677 1.00 3.43 H new ATOM 0 HB ILE A 10 1.373 -9.670 -14.873 1.00 64.14 H new ATOM 0 HG12 ILE A 10 1.017 -7.348 -15.482 1.00 10.30 H new ATOM 0 HG13 ILE A 10 2.727 -7.724 -15.532 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.505 -10.012 -16.064 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.330 -11.295 -16.438 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.635 -9.997 -17.617 1.00 32.15 H new ATOM 0 HD11 ILE A 10 2.079 -6.337 -17.440 1.00 51.15 H new ATOM 0 HD12 ILE A 10 2.622 -7.941 -17.989 1.00 51.15 H new ATOM 0 HD13 ILE A 10 0.885 -7.559 -17.938 1.00 51.15 H new ATOM 166 N GLY A 11 -1.087 -11.437 -15.394 1.00 62.32 N ATOM 167 CA GLY A 11 -1.489 -12.800 -15.102 1.00 53.25 C ATOM 168 C GLY A 11 -2.056 -13.509 -16.316 1.00 12.11 C ATOM 169 O GLY A 11 -2.003 -14.736 -16.408 1.00 72.43 O ATOM 0 H GLY A 11 -1.495 -10.730 -14.783 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.630 -13.357 -14.728 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -2.235 -12.793 -14.307 1.00 53.25 H new ATOM 173 N LYS A 12 -2.603 -12.738 -17.249 1.00 74.23 N ATOM 174 CA LYS A 12 -3.184 -13.299 -18.463 1.00 24.32 C ATOM 175 C LYS A 12 -2.271 -13.064 -19.662 1.00 75.11 C ATOM 176 O LYS A 12 -2.293 -13.824 -20.629 1.00 14.25 O ATOM 177 CB LYS A 12 -4.559 -12.683 -18.727 1.00 44.33 C ATOM 178 CG LYS A 12 -5.717 -13.588 -18.341 1.00 13.23 C ATOM 179 CD LYS A 12 -6.468 -14.086 -19.564 1.00 41.20 C ATOM 180 CE LYS A 12 -6.758 -15.576 -19.473 1.00 33.31 C ATOM 181 NZ LYS A 12 -5.574 -16.397 -19.846 1.00 11.22 N ATOM 0 H LYS A 12 -2.656 -11.721 -17.188 1.00 74.23 H new ATOM 0 HA LYS A 12 -3.296 -14.374 -18.319 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.641 -11.747 -18.174 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.640 -12.436 -19.786 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -5.341 -14.439 -17.773 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -6.402 -13.046 -17.688 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -7.405 -13.538 -19.665 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -5.881 -13.883 -20.460 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -7.066 -15.824 -18.457 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -7.593 -15.824 -20.129 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -5.814 -17.406 -19.771 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -5.295 -16.179 -20.824 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -4.785 -16.180 -19.204 1.00 11.22 H new ATOM 195 N MET A 13 -1.467 -12.006 -19.590 1.00 60.11 N ATOM 196 CA MET A 13 -0.545 -11.674 -20.670 1.00 60.24 C ATOM 197 C MET A 13 0.563 -12.716 -20.777 1.00 53.03 C ATOM 198 O MET A 13 1.189 -12.864 -21.827 1.00 63.22 O ATOM 199 CB MET A 13 0.062 -10.289 -20.440 1.00 74.44 C ATOM 200 CG MET A 13 0.340 -9.527 -21.727 1.00 1.22 C ATOM 201 SD MET A 13 -0.418 -7.891 -21.742 1.00 71.11 S ATOM 202 CE MET A 13 0.197 -7.218 -20.200 1.00 21.51 C ATOM 0 H MET A 13 -1.436 -11.366 -18.796 1.00 60.11 H new ATOM 0 HA MET A 13 -1.105 -11.668 -21.605 1.00 60.24 H new ATOM 0 HB2 MET A 13 -0.615 -9.703 -19.819 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.993 -10.397 -19.883 1.00 74.44 H new ATOM 0 HG2 MET A 13 1.417 -9.425 -21.859 1.00 1.22 H new ATOM 0 HG3 MET A 13 -0.032 -10.104 -22.574 1.00 1.22 H new ATOM 0 HE1 MET A 13 0.142 -6.130 -20.230 1.00 21.51 H new ATOM 0 HE2 MET A 13 -0.409 -7.589 -19.374 1.00 21.51 H new ATOM 0 HE3 MET A 13 1.233 -7.525 -20.057 1.00 21.51 H new ATOM 212 N VAL A 14 0.802 -13.437 -19.687 1.00 72.34 N ATOM 213 CA VAL A 14 1.834 -14.467 -19.659 1.00 33.21 C ATOM 214 C VAL A 14 1.357 -15.741 -20.347 1.00 63.13 C ATOM 215 O VAL A 14 2.152 -16.481 -20.927 1.00 3.11 O ATOM 216 CB VAL A 14 2.255 -14.800 -18.216 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.336 -15.871 -18.210 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.730 -13.547 -17.496 1.00 4.53 C ATOM 0 H VAL A 14 0.294 -13.327 -18.809 1.00 72.34 H new ATOM 0 HA VAL A 14 2.695 -14.069 -20.197 1.00 33.21 H new ATOM 0 HB VAL A 14 1.387 -15.189 -17.683 1.00 72.13 H new ATOM 0 HG11 VAL A 14 3.622 -16.094 -17.182 1.00 63.04 H new ATOM 0 HG12 VAL A 14 2.955 -16.775 -18.685 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.207 -15.512 -18.759 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.023 -13.802 -16.478 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.585 -13.125 -18.025 1.00 4.53 H new ATOM 0 HG23 VAL A 14 1.923 -12.815 -17.469 1.00 4.53 H new ATOM 228 N TRP A 15 0.055 -15.991 -20.278 1.00 42.45 N ATOM 229 CA TRP A 15 -0.529 -17.178 -20.893 1.00 64.41 C ATOM 230 C TRP A 15 -1.240 -16.822 -22.195 1.00 32.30 C ATOM 231 O TRP A 15 -2.148 -17.528 -22.629 1.00 62.43 O ATOM 232 CB TRP A 15 -1.510 -17.849 -19.930 1.00 74.11 C ATOM 233 CG TRP A 15 -1.129 -19.256 -19.580 1.00 51.52 C ATOM 234 CD1 TRP A 15 -0.592 -19.690 -18.402 1.00 65.02 C ATOM 235 CD2 TRP A 15 -1.257 -20.410 -20.415 1.00 65.11 C ATOM 236 NE1 TRP A 15 -0.377 -21.046 -18.455 1.00 75.31 N ATOM 237 CE2 TRP A 15 -0.778 -21.512 -19.679 1.00 0.32 C ATOM 238 CE3 TRP A 15 -1.731 -20.623 -21.713 1.00 24.13 C ATOM 239 CZ2 TRP A 15 -0.760 -22.803 -20.199 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -1.711 -21.905 -22.227 1.00 53.24 C ATOM 241 CH2 TRP A 15 -1.229 -22.982 -21.473 1.00 44.30 C ATOM 0 H TRP A 15 -0.617 -15.388 -19.803 1.00 42.45 H new ATOM 0 HA TRP A 15 0.279 -17.873 -21.119 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.572 -17.259 -19.016 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -2.504 -17.850 -20.377 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -0.369 -19.060 -17.553 1.00 65.02 H new ATOM 0 HE1 TRP A 15 0.017 -21.613 -17.705 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -2.106 -19.800 -22.303 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 -0.389 -23.634 -19.618 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -2.074 -22.080 -23.229 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -1.227 -23.972 -21.904 1.00 44.30 H new ATOM 252 N SER A 16 -0.818 -15.724 -22.812 1.00 11.55 N ATOM 253 CA SER A 16 -1.417 -15.272 -24.063 1.00 14.30 C ATOM 254 C SER A 16 -0.606 -15.758 -25.260 1.00 5.45 C ATOM 255 O SER A 16 -0.616 -15.139 -26.324 1.00 25.43 O ATOM 256 CB SER A 16 -1.514 -13.744 -24.085 1.00 41.04 C ATOM 257 OG SER A 16 -2.751 -13.321 -24.632 1.00 53.13 O ATOM 0 H SER A 16 -0.064 -15.130 -22.467 1.00 11.55 H new ATOM 0 HA SER A 16 -2.420 -15.694 -24.130 1.00 14.30 H new ATOM 0 HB2 SER A 16 -1.408 -13.355 -23.072 1.00 41.04 H new ATOM 0 HB3 SER A 16 -0.693 -13.332 -24.672 1.00 41.04 H new ATOM 0 HG SER A 16 -2.790 -12.342 -24.634 1.00 53.13 H new ATOM 263 N LYS A 17 0.098 -16.871 -25.078 1.00 72.11 N ATOM 264 CA LYS A 17 0.914 -17.443 -26.142 1.00 3.41 C ATOM 265 C LYS A 17 1.490 -18.791 -25.720 1.00 55.31 C ATOM 266 O LYS A 17 2.593 -19.159 -26.122 1.00 22.43 O ATOM 267 CB LYS A 17 2.049 -16.486 -26.513 1.00 21.52 C ATOM 268 CG LYS A 17 2.457 -16.564 -27.974 1.00 42.14 C ATOM 269 CD LYS A 17 3.353 -15.401 -28.366 1.00 42.24 C ATOM 270 CE LYS A 17 2.829 -14.685 -29.601 1.00 74.14 C ATOM 271 NZ LYS A 17 3.361 -15.284 -30.856 1.00 14.22 N ATOM 0 H LYS A 17 0.119 -17.395 -24.203 1.00 72.11 H new ATOM 0 HA LYS A 17 0.276 -17.596 -27.013 1.00 3.41 H new ATOM 0 HB2 LYS A 17 1.742 -15.465 -26.284 1.00 21.52 H new ATOM 0 HB3 LYS A 17 2.916 -16.705 -25.890 1.00 21.52 H new ATOM 0 HG2 LYS A 17 2.978 -17.504 -28.157 1.00 42.14 H new ATOM 0 HG3 LYS A 17 1.566 -16.566 -28.602 1.00 42.14 H new ATOM 0 HD2 LYS A 17 3.420 -14.697 -27.537 1.00 42.24 H new ATOM 0 HD3 LYS A 17 4.362 -15.766 -28.557 1.00 42.24 H new ATOM 0 HE2 LYS A 17 1.740 -14.728 -29.611 1.00 74.14 H new ATOM 0 HE3 LYS A 17 3.106 -13.632 -29.555 1.00 74.14 H new ATOM 0 HZ1 LYS A 17 2.981 -14.768 -31.675 1.00 14.22 H new ATOM 0 HZ2 LYS A 17 4.399 -15.220 -30.858 1.00 14.22 H new ATOM 0 HZ3 LYS A 17 3.075 -16.282 -30.912 1.00 14.22 H new ATOM 285 N GLY A 18 0.735 -19.525 -24.907 1.00 33.54 N ATOM 286 CA GLY A 18 1.187 -20.824 -24.446 1.00 65.24 C ATOM 287 C GLY A 18 2.180 -20.720 -23.305 1.00 22.11 C ATOM 288 O GLY A 18 3.290 -21.248 -23.389 1.00 33.02 O ATOM 0 H GLY A 18 -0.182 -19.242 -24.560 1.00 33.54 H new ATOM 0 HA2 GLY A 18 0.327 -21.411 -24.123 1.00 65.24 H new ATOM 0 HA3 GLY A 18 1.646 -21.361 -25.276 1.00 65.24 H new ATOM 292 N TYR A 19 1.783 -20.039 -22.236 1.00 5.43 N ATOM 293 CA TYR A 19 2.648 -19.865 -21.076 1.00 50.44 C ATOM 294 C TYR A 19 3.922 -19.116 -21.454 1.00 42.20 C ATOM 295 O TYR A 19 4.242 -18.082 -20.869 1.00 21.24 O ATOM 296 CB TYR A 19 3.002 -21.224 -20.469 1.00 61.22 C ATOM 297 CG TYR A 19 3.155 -21.195 -18.966 1.00 4.15 C ATOM 298 CD1 TYR A 19 3.842 -20.165 -18.337 1.00 51.12 C ATOM 299 CD2 TYR A 19 2.610 -22.198 -18.173 1.00 53.23 C ATOM 300 CE1 TYR A 19 3.983 -20.133 -16.964 1.00 45.02 C ATOM 301 CE2 TYR A 19 2.745 -22.175 -16.799 1.00 51.50 C ATOM 302 CZ TYR A 19 3.434 -21.141 -16.198 1.00 42.22 C ATOM 303 OH TYR A 19 3.572 -21.115 -14.830 1.00 31.15 O ATOM 0 H TYR A 19 0.867 -19.598 -22.149 1.00 5.43 H new ATOM 0 HA TYR A 19 2.107 -19.274 -20.336 1.00 50.44 H new ATOM 0 HB2 TYR A 19 2.227 -21.943 -20.733 1.00 61.22 H new ATOM 0 HB3 TYR A 19 3.931 -21.580 -20.913 1.00 61.22 H new ATOM 0 HD1 TYR A 19 4.274 -19.375 -18.933 1.00 51.12 H new ATOM 0 HD2 TYR A 19 2.071 -23.010 -18.640 1.00 53.23 H new ATOM 0 HE1 TYR A 19 4.520 -19.324 -16.492 1.00 45.02 H new ATOM 0 HE2 TYR A 19 2.314 -22.962 -16.198 1.00 51.50 H new ATOM 0 HH TYR A 19 3.127 -21.897 -14.441 1.00 31.15 H new TER 313 TYR A 19