USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=8 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= -0.129 X(o=-0.13,f=-0.56) USER MOD Single : A 1 GLN N :NH3+ 130:sc= 0.0641 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.11 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 -163:sc= -0.236 (180deg=-0.834) USER MOD Single : A 16 SER OG : rot 54:sc= 0.22 USER MOD Single : A 17 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0379) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 2.222 1.579 -1.219 1.00 32.21 N ATOM 2 CA GLN A 1 1.043 1.625 -2.075 1.00 63.22 C ATOM 3 C GLN A 1 0.849 0.301 -2.808 1.00 43.21 C ATOM 4 O GLN A 1 1.771 -0.503 -2.940 1.00 73.11 O ATOM 5 CB GLN A 1 1.165 2.767 -3.085 1.00 54.21 C ATOM 6 CG GLN A 1 0.558 4.074 -2.601 1.00 4.42 C ATOM 7 CD GLN A 1 1.515 5.244 -2.728 1.00 4.24 C ATOM 8 OE1 GLN A 1 2.712 5.111 -2.472 1.00 12.34 O ATOM 9 NE2 GLN A 1 0.991 6.397 -3.124 1.00 2.20 N ATOM 0 H1 GLN A 1 2.815 2.414 -1.400 1.00 32.21 H new ATOM 0 H2 GLN A 1 1.927 1.574 -0.222 1.00 32.21 H new ATOM 0 H3 GLN A 1 2.766 0.717 -1.423 1.00 32.21 H new ATOM 0 HA GLN A 1 0.173 1.799 -1.442 1.00 63.22 H new ATOM 0 HB2 GLN A 1 2.219 2.928 -3.314 1.00 54.21 H new ATOM 0 HB3 GLN A 1 0.678 2.472 -4.015 1.00 54.21 H new ATOM 0 HG2 GLN A 1 -0.345 4.285 -3.173 1.00 4.42 H new ATOM 0 HG3 GLN A 1 0.257 3.967 -1.559 1.00 4.42 H new ATOM 0 HE21 GLN A 1 -0.007 6.461 -3.325 1.00 2.20 H new ATOM 0 HE22 GLN A 1 1.586 7.219 -3.227 1.00 2.20 H new ATOM 18 N PRO A 2 -0.380 0.068 -3.293 1.00 61.24 N ATOM 19 CA PRO A 2 -0.723 -1.157 -4.021 1.00 51.33 C ATOM 20 C PRO A 2 -0.060 -1.223 -5.392 1.00 74.54 C ATOM 21 O PRO A 2 -0.506 -0.574 -6.340 1.00 71.35 O ATOM 22 CB PRO A 2 -2.243 -1.069 -4.165 1.00 54.04 C ATOM 23 CG PRO A 2 -2.546 0.389 -4.103 1.00 61.13 C ATOM 24 CD PRO A 2 -1.526 0.984 -3.172 1.00 11.23 C ATOM 0 HA PRO A 2 -0.381 -2.051 -3.499 1.00 51.33 H new ATOM 0 HB2 PRO A 2 -2.577 -1.503 -5.107 1.00 54.04 H new ATOM 0 HB3 PRO A 2 -2.748 -1.613 -3.367 1.00 54.04 H new ATOM 0 HG2 PRO A 2 -2.484 0.843 -5.092 1.00 61.13 H new ATOM 0 HG3 PRO A 2 -3.558 0.562 -3.736 1.00 61.13 H new ATOM 0 HD2 PRO A 2 -1.261 2.000 -3.463 1.00 11.23 H new ATOM 0 HD3 PRO A 2 -1.896 1.032 -2.148 1.00 11.23 H new ATOM 32 N PHE A 3 1.006 -2.009 -5.493 1.00 62.31 N ATOM 33 CA PHE A 3 1.730 -2.159 -6.749 1.00 51.12 C ATOM 34 C PHE A 3 1.319 -3.441 -7.465 1.00 70.15 C ATOM 35 O PHE A 3 1.365 -3.524 -8.693 1.00 13.54 O ATOM 36 CB PHE A 3 3.239 -2.166 -6.494 1.00 44.04 C ATOM 37 CG PHE A 3 3.877 -0.813 -6.633 1.00 70.53 C ATOM 38 CD1 PHE A 3 3.297 0.303 -6.051 1.00 73.23 C ATOM 39 CD2 PHE A 3 5.058 -0.658 -7.341 1.00 23.23 C ATOM 40 CE1 PHE A 3 3.882 1.549 -6.177 1.00 12.44 C ATOM 41 CE2 PHE A 3 5.647 0.586 -7.470 1.00 35.24 C ATOM 42 CZ PHE A 3 5.058 1.690 -6.887 1.00 12.31 C ATOM 0 H PHE A 3 1.388 -2.553 -4.719 1.00 62.31 H new ATOM 0 HA PHE A 3 1.479 -1.312 -7.387 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.428 -2.547 -5.490 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.714 -2.856 -7.191 1.00 44.04 H new ATOM 0 HD1 PHE A 3 2.378 0.198 -5.493 1.00 73.23 H new ATOM 0 HD2 PHE A 3 5.524 -1.519 -7.797 1.00 23.23 H new ATOM 0 HE1 PHE A 3 3.420 2.412 -5.720 1.00 12.44 H new ATOM 0 HE2 PHE A 3 6.567 0.694 -8.026 1.00 35.24 H new ATOM 0 HZ PHE A 3 5.516 2.663 -6.986 1.00 12.31 H new ATOM 52 N THR A 4 0.915 -4.443 -6.689 1.00 21.32 N ATOM 53 CA THR A 4 0.496 -5.722 -7.247 1.00 32.22 C ATOM 54 C THR A 4 -0.796 -5.577 -8.043 1.00 1.21 C ATOM 55 O THR A 4 -1.088 -6.384 -8.927 1.00 75.11 O ATOM 56 CB THR A 4 0.290 -6.776 -6.143 1.00 21.43 C ATOM 57 OG1 THR A 4 0.859 -6.315 -4.913 1.00 52.55 O ATOM 58 CG2 THR A 4 0.925 -8.102 -6.536 1.00 53.31 C ATOM 0 H THR A 4 0.869 -4.392 -5.671 1.00 21.32 H new ATOM 0 HA THR A 4 1.294 -6.054 -7.911 1.00 32.22 H new ATOM 0 HB THR A 4 -0.781 -6.929 -6.012 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.722 -6.990 -4.216 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.767 -8.831 -5.741 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.469 -8.465 -7.457 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.995 -7.961 -6.692 1.00 53.31 H new ATOM 66 N LYS A 5 -1.569 -4.544 -7.726 1.00 62.41 N ATOM 67 CA LYS A 5 -2.831 -4.291 -8.412 1.00 33.02 C ATOM 68 C LYS A 5 -2.615 -4.165 -9.916 1.00 41.21 C ATOM 69 O LYS A 5 -3.525 -4.413 -10.706 1.00 31.14 O ATOM 70 CB LYS A 5 -3.483 -3.018 -7.871 1.00 65.11 C ATOM 71 CG LYS A 5 -4.942 -2.864 -8.267 1.00 51.22 C ATOM 72 CD LYS A 5 -5.838 -3.792 -7.463 1.00 52.44 C ATOM 73 CE LYS A 5 -7.054 -4.225 -8.265 1.00 60.43 C ATOM 74 NZ LYS A 5 -8.269 -3.445 -7.895 1.00 61.31 N ATOM 0 H LYS A 5 -1.343 -3.867 -6.997 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.493 -5.137 -8.227 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.409 -3.016 -6.784 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -2.925 -2.153 -8.230 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -5.255 -1.831 -8.113 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -5.056 -3.077 -9.330 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -5.271 -4.671 -7.156 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -6.162 -3.288 -6.552 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -6.851 -4.099 -9.329 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -7.239 -5.286 -8.099 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -9.077 -3.770 -8.464 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -8.478 -3.585 -6.886 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -8.102 -2.435 -8.077 1.00 61.31 H new ATOM 88 N GLY A 6 -1.404 -3.781 -10.307 1.00 50.13 N ATOM 89 CA GLY A 6 -1.092 -3.631 -11.716 1.00 2.31 C ATOM 90 C GLY A 6 -0.615 -4.925 -12.346 1.00 61.42 C ATOM 91 O GLY A 6 -0.552 -5.043 -13.569 1.00 62.13 O ATOM 0 H GLY A 6 -0.633 -3.571 -9.673 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.977 -3.278 -12.245 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.323 -2.868 -11.835 1.00 2.31 H new ATOM 95 N ALA A 7 -0.277 -5.900 -11.507 1.00 53.24 N ATOM 96 CA ALA A 7 0.196 -7.192 -11.989 1.00 11.20 C ATOM 97 C ALA A 7 -0.945 -8.198 -12.072 1.00 24.22 C ATOM 98 O ALA A 7 -0.726 -9.409 -12.005 1.00 25.33 O ATOM 99 CB ALA A 7 1.301 -7.718 -11.084 1.00 30.24 C ATOM 0 H ALA A 7 -0.322 -5.819 -10.491 1.00 53.24 H new ATOM 0 HA ALA A 7 0.597 -7.054 -12.993 1.00 11.20 H new ATOM 0 HB1 ALA A 7 1.646 -8.683 -11.454 1.00 30.24 H new ATOM 0 HB2 ALA A 7 2.133 -7.013 -11.078 1.00 30.24 H new ATOM 0 HB3 ALA A 7 0.917 -7.834 -10.071 1.00 30.24 H new ATOM 105 N TYR A 8 -2.165 -7.691 -12.217 1.00 71.23 N ATOM 106 CA TYR A 8 -3.342 -8.547 -12.308 1.00 15.13 C ATOM 107 C TYR A 8 -3.583 -8.992 -13.747 1.00 20.35 C ATOM 108 O TYR A 8 -3.834 -10.170 -14.010 1.00 43.20 O ATOM 109 CB TYR A 8 -4.573 -7.812 -11.776 1.00 23.20 C ATOM 110 CG TYR A 8 -5.678 -8.736 -11.314 1.00 53.02 C ATOM 111 CD1 TYR A 8 -6.620 -9.228 -12.211 1.00 12.40 C ATOM 112 CD2 TYR A 8 -5.781 -9.117 -9.982 1.00 31.21 C ATOM 113 CE1 TYR A 8 -7.631 -10.072 -11.793 1.00 62.35 C ATOM 114 CE2 TYR A 8 -6.788 -9.962 -9.556 1.00 64.33 C ATOM 115 CZ TYR A 8 -7.711 -10.436 -10.466 1.00 65.45 C ATOM 116 OH TYR A 8 -8.714 -11.278 -10.045 1.00 23.14 O ATOM 0 H TYR A 8 -2.364 -6.692 -12.274 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.164 -9.433 -11.699 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.273 -7.174 -10.945 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -4.961 -7.158 -12.557 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -6.560 -8.946 -13.252 1.00 12.40 H new ATOM 0 HD2 TYR A 8 -5.061 -8.746 -9.267 1.00 31.21 H new ATOM 0 HE1 TYR A 8 -8.355 -10.445 -12.503 1.00 62.35 H new ATOM 0 HE2 TYR A 8 -6.852 -10.250 -8.517 1.00 64.33 H new ATOM 0 HH TYR A 8 -8.626 -11.435 -9.082 1.00 23.14 H new ATOM 126 N TYR A 9 -3.505 -8.045 -14.672 1.00 63.15 N ATOM 127 CA TYR A 9 -3.716 -8.337 -16.085 1.00 20.21 C ATOM 128 C TYR A 9 -2.574 -9.182 -16.644 1.00 55.31 C ATOM 129 O TYR A 9 -2.760 -9.947 -17.590 1.00 4.14 O ATOM 130 CB TYR A 9 -3.841 -7.038 -16.884 1.00 1.25 C ATOM 131 CG TYR A 9 -5.227 -6.799 -17.437 1.00 3.44 C ATOM 132 CD1 TYR A 9 -6.268 -6.396 -16.610 1.00 33.40 C ATOM 133 CD2 TYR A 9 -5.498 -6.979 -18.788 1.00 4.02 C ATOM 134 CE1 TYR A 9 -7.537 -6.177 -17.110 1.00 11.44 C ATOM 135 CE2 TYR A 9 -6.764 -6.760 -19.298 1.00 45.20 C ATOM 136 CZ TYR A 9 -7.779 -6.360 -18.455 1.00 12.14 C ATOM 137 OH TYR A 9 -9.041 -6.143 -18.959 1.00 33.34 O ATOM 0 H TYR A 9 -3.297 -7.067 -14.470 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.643 -8.903 -16.177 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -3.565 -6.200 -16.244 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -3.128 -7.058 -17.709 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -6.082 -6.251 -15.556 1.00 33.40 H new ATOM 0 HD2 TYR A 9 -4.706 -7.295 -19.451 1.00 4.02 H new ATOM 0 HE1 TYR A 9 -8.334 -5.865 -16.452 1.00 11.44 H new ATOM 0 HE2 TYR A 9 -6.957 -6.901 -20.351 1.00 45.20 H new ATOM 0 HH TYR A 9 -9.042 -6.315 -19.924 1.00 33.34 H new ATOM 147 N ILE A 10 -1.395 -9.037 -16.048 1.00 31.53 N ATOM 148 CA ILE A 10 -0.224 -9.788 -16.484 1.00 3.43 C ATOM 149 C ILE A 10 -0.455 -11.291 -16.355 1.00 43.22 C ATOM 150 O ILE A 10 0.165 -12.087 -17.059 1.00 14.43 O ATOM 151 CB ILE A 10 1.027 -9.400 -15.673 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.269 -7.891 -15.758 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.241 -10.165 -16.175 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.511 -7.397 -17.168 1.00 51.15 C ATOM 0 H ILE A 10 -1.226 -8.408 -15.263 1.00 31.53 H new ATOM 0 HA ILE A 10 -0.060 -9.537 -17.532 1.00 3.43 H new ATOM 0 HB ILE A 10 0.861 -9.664 -14.629 1.00 64.14 H new ATOM 0 HG12 ILE A 10 0.408 -7.369 -15.341 1.00 10.30 H new ATOM 0 HG13 ILE A 10 2.128 -7.633 -15.139 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.117 -9.880 -15.592 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.066 -11.236 -16.068 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.411 -9.929 -17.225 1.00 32.15 H new ATOM 0 HD11 ILE A 10 1.675 -6.319 -17.153 1.00 51.15 H new ATOM 0 HD12 ILE A 10 2.390 -7.892 -17.581 1.00 51.15 H new ATOM 0 HD13 ILE A 10 0.643 -7.623 -17.787 1.00 51.15 H new ATOM 166 N GLY A 11 -1.350 -11.670 -15.448 1.00 62.32 N ATOM 167 CA GLY A 11 -1.648 -13.077 -15.244 1.00 53.25 C ATOM 168 C GLY A 11 -1.998 -13.788 -16.536 1.00 12.11 C ATOM 169 O GLY A 11 -1.786 -14.994 -16.665 1.00 72.43 O ATOM 0 H GLY A 11 -1.874 -11.030 -14.851 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.788 -13.565 -14.786 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -2.478 -13.172 -14.544 1.00 53.25 H new ATOM 173 N LYS A 12 -2.536 -13.042 -17.494 1.00 74.23 N ATOM 174 CA LYS A 12 -2.919 -13.608 -18.782 1.00 24.32 C ATOM 175 C LYS A 12 -1.864 -13.308 -19.842 1.00 75.11 C ATOM 176 O LYS A 12 -1.719 -14.048 -20.815 1.00 14.25 O ATOM 177 CB LYS A 12 -4.275 -13.054 -19.224 1.00 44.33 C ATOM 178 CG LYS A 12 -4.798 -13.678 -20.507 1.00 13.23 C ATOM 179 CD LYS A 12 -6.132 -13.078 -20.916 1.00 41.20 C ATOM 180 CE LYS A 12 -7.272 -13.630 -20.073 1.00 33.31 C ATOM 181 NZ LYS A 12 -8.400 -14.116 -20.916 1.00 11.22 N ATOM 0 H LYS A 12 -2.717 -12.042 -17.403 1.00 74.23 H new ATOM 0 HA LYS A 12 -2.997 -14.689 -18.667 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -5.002 -13.217 -18.428 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.190 -11.976 -19.362 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -4.072 -13.531 -21.306 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -4.909 -14.754 -20.371 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -6.092 -11.994 -20.811 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.320 -13.290 -21.968 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -6.903 -14.447 -19.454 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -7.632 -12.855 -19.396 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -9.157 -14.484 -20.305 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -8.769 -13.330 -21.489 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -8.063 -14.873 -21.544 1.00 11.22 H new ATOM 195 N MET A 13 -1.130 -12.218 -19.647 1.00 60.11 N ATOM 196 CA MET A 13 -0.087 -11.821 -20.586 1.00 60.24 C ATOM 197 C MET A 13 1.032 -12.857 -20.625 1.00 53.03 C ATOM 198 O MET A 13 1.780 -12.942 -21.600 1.00 63.22 O ATOM 199 CB MET A 13 0.481 -10.453 -20.203 1.00 74.44 C ATOM 200 CG MET A 13 -0.574 -9.364 -20.095 1.00 1.22 C ATOM 201 SD MET A 13 -1.469 -9.111 -21.639 1.00 71.11 S ATOM 202 CE MET A 13 -0.112 -8.849 -22.779 1.00 21.51 C ATOM 0 H MET A 13 -1.238 -11.594 -18.848 1.00 60.11 H new ATOM 0 HA MET A 13 -0.532 -11.756 -21.579 1.00 60.24 H new ATOM 0 HB2 MET A 13 1.001 -10.539 -19.249 1.00 74.44 H new ATOM 0 HB3 MET A 13 1.223 -10.156 -20.945 1.00 74.44 H new ATOM 0 HG2 MET A 13 -1.281 -9.625 -19.308 1.00 1.22 H new ATOM 0 HG3 MET A 13 -0.097 -8.430 -19.798 1.00 1.22 H new ATOM 0 HE1 MET A 13 -0.488 -8.388 -23.692 1.00 21.51 H new ATOM 0 HE2 MET A 13 0.628 -8.194 -22.319 1.00 21.51 H new ATOM 0 HE3 MET A 13 0.351 -9.806 -23.020 1.00 21.51 H new ATOM 212 N VAL A 14 1.142 -13.643 -19.560 1.00 72.34 N ATOM 213 CA VAL A 14 2.168 -14.675 -19.473 1.00 33.21 C ATOM 214 C VAL A 14 1.736 -15.944 -20.198 1.00 63.13 C ATOM 215 O VAL A 14 2.570 -16.727 -20.651 1.00 3.11 O ATOM 216 CB VAL A 14 2.495 -15.020 -18.007 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.622 -16.040 -17.937 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.854 -13.763 -17.232 1.00 4.53 C ATOM 0 H VAL A 14 0.533 -13.585 -18.744 1.00 72.34 H new ATOM 0 HA VAL A 14 3.061 -14.273 -19.952 1.00 33.21 H new ATOM 0 HB VAL A 14 1.609 -15.461 -17.549 1.00 72.13 H new ATOM 0 HG11 VAL A 14 3.839 -16.271 -16.894 1.00 63.04 H new ATOM 0 HG12 VAL A 14 3.322 -16.950 -18.456 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.514 -15.630 -18.411 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.082 -14.025 -16.199 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.725 -13.291 -17.687 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.013 -13.070 -17.253 1.00 4.53 H new ATOM 228 N TRP A 15 0.426 -16.141 -20.305 1.00 42.45 N ATOM 229 CA TRP A 15 -0.118 -17.316 -20.976 1.00 64.41 C ATOM 230 C TRP A 15 -0.478 -16.998 -22.423 1.00 32.30 C ATOM 231 O TRP A 15 -1.331 -17.656 -23.018 1.00 62.43 O ATOM 232 CB TRP A 15 -1.351 -17.829 -20.231 1.00 74.11 C ATOM 233 CG TRP A 15 -1.202 -19.233 -19.729 1.00 51.52 C ATOM 234 CD1 TRP A 15 -0.986 -19.624 -18.439 1.00 65.02 C ATOM 235 CD2 TRP A 15 -1.254 -20.432 -20.510 1.00 65.11 C ATOM 236 NE1 TRP A 15 -0.900 -20.993 -18.370 1.00 75.31 N ATOM 237 CE2 TRP A 15 -1.063 -21.512 -19.628 1.00 0.32 C ATOM 238 CE3 TRP A 15 -1.445 -20.698 -21.869 1.00 24.13 C ATOM 239 CZ2 TRP A 15 -1.057 -22.835 -20.061 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -1.438 -22.011 -22.297 1.00 53.24 C ATOM 241 CH2 TRP A 15 -1.246 -23.067 -21.396 1.00 44.30 C ATOM 0 H TRP A 15 -0.278 -15.502 -19.936 1.00 42.45 H new ATOM 0 HA TRP A 15 0.647 -18.092 -20.974 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.557 -17.170 -19.388 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -2.214 -17.778 -20.894 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -0.896 -18.955 -17.596 1.00 65.02 H new ATOM 0 HE1 TRP A 15 -0.741 -21.535 -17.521 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -1.595 -19.891 -22.571 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 -0.908 -23.650 -19.368 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -1.583 -22.228 -23.345 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -1.247 -24.083 -21.762 1.00 44.30 H new ATOM 252 N SER A 16 0.176 -15.985 -22.982 1.00 11.55 N ATOM 253 CA SER A 16 -0.079 -15.578 -24.359 1.00 14.30 C ATOM 254 C SER A 16 0.917 -16.233 -25.313 1.00 5.45 C ATOM 255 O SER A 16 1.145 -15.748 -26.421 1.00 25.43 O ATOM 256 CB SER A 16 0.002 -14.056 -24.487 1.00 41.04 C ATOM 257 OG SER A 16 -1.003 -13.425 -23.711 1.00 53.13 O ATOM 0 H SER A 16 0.886 -15.431 -22.503 1.00 11.55 H new ATOM 0 HA SER A 16 -1.083 -15.905 -24.628 1.00 14.30 H new ATOM 0 HB2 SER A 16 0.985 -13.712 -24.164 1.00 41.04 H new ATOM 0 HB3 SER A 16 -0.108 -13.769 -25.533 1.00 41.04 H new ATOM 0 HG SER A 16 -0.947 -13.740 -22.785 1.00 53.13 H new ATOM 263 N LYS A 17 1.508 -17.338 -24.873 1.00 72.11 N ATOM 264 CA LYS A 17 2.479 -18.062 -25.685 1.00 3.41 C ATOM 265 C LYS A 17 2.502 -19.542 -25.314 1.00 55.31 C ATOM 266 O LYS A 17 3.502 -20.229 -25.525 1.00 22.43 O ATOM 267 CB LYS A 17 3.873 -17.459 -25.508 1.00 21.52 C ATOM 268 CG LYS A 17 4.041 -16.104 -26.174 1.00 42.14 C ATOM 269 CD LYS A 17 3.824 -16.191 -27.676 1.00 42.24 C ATOM 270 CE LYS A 17 4.143 -14.873 -28.362 1.00 74.14 C ATOM 271 NZ LYS A 17 5.607 -14.615 -28.416 1.00 14.22 N ATOM 0 H LYS A 17 1.332 -17.752 -23.958 1.00 72.11 H new ATOM 0 HA LYS A 17 2.181 -17.972 -26.730 1.00 3.41 H new ATOM 0 HB2 LYS A 17 4.084 -17.359 -24.443 1.00 21.52 H new ATOM 0 HB3 LYS A 17 4.612 -18.149 -25.916 1.00 21.52 H new ATOM 0 HG2 LYS A 17 3.333 -15.396 -25.743 1.00 42.14 H new ATOM 0 HG3 LYS A 17 5.040 -15.719 -25.971 1.00 42.14 H new ATOM 0 HD2 LYS A 17 4.452 -16.979 -28.090 1.00 42.24 H new ATOM 0 HD3 LYS A 17 2.790 -16.467 -27.880 1.00 42.24 H new ATOM 0 HE2 LYS A 17 3.739 -14.884 -29.374 1.00 74.14 H new ATOM 0 HE3 LYS A 17 3.650 -14.059 -27.831 1.00 74.14 H new ATOM 0 HZ1 LYS A 17 5.792 -13.789 -29.021 1.00 14.22 H new ATOM 0 HZ2 LYS A 17 5.962 -14.428 -27.457 1.00 14.22 H new ATOM 0 HZ3 LYS A 17 6.092 -15.447 -28.809 1.00 14.22 H new ATOM 285 N GLY A 18 1.394 -20.028 -24.763 1.00 33.54 N ATOM 286 CA GLY A 18 1.308 -21.422 -24.374 1.00 65.24 C ATOM 287 C GLY A 18 2.069 -21.716 -23.096 1.00 22.11 C ATOM 288 O GLY A 18 2.485 -22.851 -22.859 1.00 33.02 O ATOM 0 H GLY A 18 0.554 -19.480 -24.579 1.00 33.54 H new ATOM 0 HA2 GLY A 18 0.261 -21.695 -24.241 1.00 65.24 H new ATOM 0 HA3 GLY A 18 1.700 -22.045 -25.178 1.00 65.24 H new ATOM 292 N TYR A 19 2.255 -20.691 -22.271 1.00 5.43 N ATOM 293 CA TYR A 19 2.976 -20.844 -21.013 1.00 50.44 C ATOM 294 C TYR A 19 2.049 -21.356 -19.914 1.00 42.20 C ATOM 295 O TYR A 19 1.926 -22.561 -19.706 1.00 21.24 O ATOM 296 CB TYR A 19 3.596 -19.510 -20.592 1.00 61.22 C ATOM 297 CG TYR A 19 4.983 -19.646 -20.004 1.00 4.15 C ATOM 298 CD1 TYR A 19 6.103 -19.712 -20.824 1.00 53.23 C ATOM 299 CD2 TYR A 19 5.172 -19.710 -18.629 1.00 51.12 C ATOM 300 CE1 TYR A 19 7.370 -19.838 -20.292 1.00 51.50 C ATOM 301 CE2 TYR A 19 6.438 -19.834 -18.089 1.00 45.02 C ATOM 302 CZ TYR A 19 7.533 -19.897 -18.923 1.00 42.22 C ATOM 303 OH TYR A 19 8.795 -20.021 -18.388 1.00 31.15 O ATOM 0 H TYR A 19 1.916 -19.746 -22.451 1.00 5.43 H new ATOM 0 HA TYR A 19 3.770 -21.575 -21.164 1.00 50.44 H new ATOM 0 HB2 TYR A 19 3.641 -18.850 -21.458 1.00 61.22 H new ATOM 0 HB3 TYR A 19 2.945 -19.031 -19.860 1.00 61.22 H new ATOM 0 HD1 TYR A 19 5.980 -19.664 -21.896 1.00 53.23 H new ATOM 0 HD2 TYR A 19 4.316 -19.662 -17.972 1.00 51.12 H new ATOM 0 HE1 TYR A 19 8.230 -19.890 -20.944 1.00 51.50 H new ATOM 0 HE2 TYR A 19 6.569 -19.881 -17.018 1.00 45.02 H new ATOM 0 HH TYR A 19 8.735 -20.047 -17.410 1.00 31.15 H new TER 313 TYR A 19