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 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ -125:sc= -0.262 (180deg=-1.94!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.12 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 -155:sc= -0.312 (180deg=-1.05) 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 -0.018 2.721 -2.042 1.00 32.21 N ATOM 2 CA GLN A 1 0.842 2.485 -3.195 1.00 63.22 C ATOM 3 C GLN A 1 0.499 1.160 -3.868 1.00 43.21 C ATOM 4 O GLN A 1 1.273 0.203 -3.839 1.00 73.11 O ATOM 5 CB GLN A 1 2.312 2.490 -2.772 1.00 54.21 C ATOM 6 CG GLN A 1 3.281 2.609 -3.937 1.00 4.42 C ATOM 7 CD GLN A 1 4.726 2.707 -3.487 1.00 4.24 C ATOM 8 OE1 GLN A 1 5.340 3.770 -3.562 1.00 12.34 O ATOM 9 NE2 GLN A 1 5.275 1.593 -3.018 1.00 2.20 N ATOM 0 H1 GLN A 1 -0.490 3.642 -2.144 1.00 32.21 H new ATOM 0 H2 GLN A 1 -0.734 1.969 -1.984 1.00 32.21 H new ATOM 0 H3 GLN A 1 0.556 2.720 -1.175 1.00 32.21 H new ATOM 0 HA GLN A 1 0.675 3.290 -3.911 1.00 63.22 H new ATOM 0 HB2 GLN A 1 2.480 3.319 -2.084 1.00 54.21 H new ATOM 0 HB3 GLN A 1 2.527 1.572 -2.224 1.00 54.21 H new ATOM 0 HG2 GLN A 1 3.166 1.744 -4.590 1.00 4.42 H new ATOM 0 HG3 GLN A 1 3.028 3.490 -4.527 1.00 4.42 H new ATOM 0 HE21 GLN A 1 4.727 0.734 -2.974 1.00 2.20 H new ATOM 0 HE22 GLN A 1 6.245 1.596 -2.701 1.00 2.20 H new ATOM 18 N PRO A 2 -0.687 1.101 -4.490 1.00 61.24 N ATOM 19 CA PRO A 2 -1.160 -0.103 -5.181 1.00 51.33 C ATOM 20 C PRO A 2 -0.369 -0.387 -6.454 1.00 74.54 C ATOM 21 O PRO A 2 -0.684 0.137 -7.522 1.00 71.35 O ATOM 22 CB PRO A 2 -2.615 0.230 -5.519 1.00 54.04 C ATOM 23 CG PRO A 2 -2.658 1.719 -5.578 1.00 61.13 C ATOM 24 CD PRO A 2 -1.661 2.203 -4.565 1.00 11.23 C ATOM 0 HA PRO A 2 -1.045 -0.997 -4.568 1.00 51.33 H new ATOM 0 HB2 PRO A 2 -2.912 -0.213 -6.470 1.00 54.04 H new ATOM 0 HB3 PRO A 2 -3.296 -0.156 -4.761 1.00 54.04 H new ATOM 0 HG2 PRO A 2 -2.405 2.077 -6.576 1.00 61.13 H new ATOM 0 HG3 PRO A 2 -3.657 2.090 -5.350 1.00 61.13 H new ATOM 0 HD2 PRO A 2 -1.190 3.135 -4.878 1.00 11.23 H new ATOM 0 HD3 PRO A 2 -2.129 2.392 -3.599 1.00 11.23 H new ATOM 32 N PHE A 3 0.659 -1.220 -6.333 1.00 62.31 N ATOM 33 CA PHE A 3 1.496 -1.575 -7.474 1.00 51.12 C ATOM 34 C PHE A 3 1.227 -3.010 -7.918 1.00 70.15 C ATOM 35 O PHE A 3 1.376 -3.345 -9.094 1.00 13.54 O ATOM 36 CB PHE A 3 2.974 -1.405 -7.120 1.00 44.04 C ATOM 37 CG PHE A 3 3.850 -1.155 -8.314 1.00 70.53 C ATOM 38 CD1 PHE A 3 3.817 0.064 -8.972 1.00 73.23 C ATOM 39 CD2 PHE A 3 4.708 -2.141 -8.779 1.00 23.23 C ATOM 40 CE1 PHE A 3 4.622 0.295 -10.072 1.00 12.44 C ATOM 41 CE2 PHE A 3 5.515 -1.913 -9.878 1.00 35.24 C ATOM 42 CZ PHE A 3 5.472 -0.693 -10.524 1.00 12.31 C ATOM 0 H PHE A 3 0.933 -1.662 -5.456 1.00 62.31 H new ATOM 0 HA PHE A 3 1.249 -0.906 -8.299 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.079 -0.575 -6.422 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.322 -2.301 -6.605 1.00 44.04 H new ATOM 0 HD1 PHE A 3 3.155 0.842 -8.622 1.00 73.23 H new ATOM 0 HD2 PHE A 3 4.746 -3.097 -8.277 1.00 23.23 H new ATOM 0 HE1 PHE A 3 4.585 1.249 -10.577 1.00 12.44 H new ATOM 0 HE2 PHE A 3 6.179 -2.688 -10.231 1.00 35.24 H new ATOM 0 HZ PHE A 3 6.103 -0.513 -11.382 1.00 12.31 H new ATOM 52 N THR A 4 0.834 -3.854 -6.970 1.00 21.32 N ATOM 53 CA THR A 4 0.548 -5.252 -7.263 1.00 32.22 C ATOM 54 C THR A 4 -0.734 -5.393 -8.075 1.00 1.21 C ATOM 55 O THR A 4 -0.910 -6.363 -8.814 1.00 75.11 O ATOM 56 CB THR A 4 0.416 -6.082 -5.971 1.00 21.43 C ATOM 57 OG1 THR A 4 0.936 -5.342 -4.860 1.00 52.55 O ATOM 58 CG2 THR A 4 1.159 -7.402 -6.098 1.00 53.31 C ATOM 0 H THR A 4 0.706 -3.593 -5.992 1.00 21.32 H new ATOM 0 HA THR A 4 1.388 -5.630 -7.846 1.00 32.22 H new ATOM 0 HB THR A 4 -0.641 -6.292 -5.806 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.847 -5.874 -4.042 1.00 52.55 H new ATOM 0 HG21 THR A 4 1.052 -7.970 -5.174 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.744 -7.975 -6.927 1.00 53.31 H new ATOM 0 HG23 THR A 4 2.215 -7.208 -6.284 1.00 53.31 H new ATOM 66 N LYS A 5 -1.627 -4.419 -7.937 1.00 62.41 N ATOM 67 CA LYS A 5 -2.893 -4.433 -8.660 1.00 33.02 C ATOM 68 C LYS A 5 -2.660 -4.499 -10.166 1.00 41.21 C ATOM 69 O LYS A 5 -3.518 -4.958 -10.916 1.00 31.14 O ATOM 70 CB LYS A 5 -3.714 -3.188 -8.315 1.00 65.11 C ATOM 71 CG LYS A 5 -5.212 -3.384 -8.471 1.00 51.22 C ATOM 72 CD LYS A 5 -5.756 -2.604 -9.656 1.00 52.44 C ATOM 73 CE LYS A 5 -6.391 -1.294 -9.217 1.00 60.43 C ATOM 74 NZ LYS A 5 -7.828 -1.218 -9.602 1.00 61.31 N ATOM 0 H LYS A 5 -1.497 -3.609 -7.330 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.446 -5.322 -8.357 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.500 -2.895 -7.287 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.395 -2.365 -8.954 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -5.430 -4.444 -8.601 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -5.718 -3.064 -7.560 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -4.949 -2.400 -10.360 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -6.494 -3.209 -10.183 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -6.299 -1.190 -8.136 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -5.850 -0.460 -9.665 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -8.225 -0.310 -9.285 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -7.915 -1.292 -10.636 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -8.349 -1.999 -9.154 1.00 61.31 H new ATOM 88 N GLY A 6 -1.489 -4.037 -10.599 1.00 50.13 N ATOM 89 CA GLY A 6 -1.165 -4.055 -12.014 1.00 2.31 C ATOM 90 C GLY A 6 -0.735 -5.427 -12.492 1.00 61.42 C ATOM 91 O GLY A 6 -0.785 -5.718 -13.688 1.00 62.13 O ATOM 0 H GLY A 6 -0.762 -3.652 -9.997 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -2.033 -3.730 -12.587 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.367 -3.339 -12.210 1.00 2.31 H new ATOM 95 N ALA A 7 -0.311 -6.273 -11.558 1.00 53.24 N ATOM 96 CA ALA A 7 0.128 -7.622 -11.893 1.00 11.20 C ATOM 97 C ALA A 7 -1.059 -8.519 -12.223 1.00 24.22 C ATOM 98 O ALA A 7 -0.894 -9.606 -12.778 1.00 25.33 O ATOM 99 CB ALA A 7 0.936 -8.213 -10.747 1.00 30.24 C ATOM 0 H ALA A 7 -0.262 -6.048 -10.564 1.00 53.24 H new ATOM 0 HA ALA A 7 0.762 -7.563 -12.778 1.00 11.20 H new ATOM 0 HB1 ALA A 7 1.258 -9.221 -11.010 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.811 -7.590 -10.559 1.00 30.24 H new ATOM 0 HB3 ALA A 7 0.319 -8.252 -9.849 1.00 30.24 H new ATOM 105 N TYR A 8 -2.257 -8.059 -11.879 1.00 71.23 N ATOM 106 CA TYR A 8 -3.472 -8.822 -12.138 1.00 15.13 C ATOM 107 C TYR A 8 -3.679 -9.028 -13.635 1.00 20.35 C ATOM 108 O TYR A 8 -4.206 -10.054 -14.066 1.00 43.20 O ATOM 109 CB TYR A 8 -4.685 -8.108 -11.538 1.00 23.20 C ATOM 110 CG TYR A 8 -5.401 -8.916 -10.479 1.00 53.02 C ATOM 111 CD1 TYR A 8 -4.919 -8.975 -9.177 1.00 12.40 C ATOM 112 CD2 TYR A 8 -6.560 -9.620 -10.780 1.00 31.21 C ATOM 113 CE1 TYR A 8 -5.569 -9.713 -8.208 1.00 62.35 C ATOM 114 CE2 TYR A 8 -7.218 -10.359 -9.816 1.00 64.33 C ATOM 115 CZ TYR A 8 -6.718 -10.403 -8.532 1.00 65.45 C ATOM 116 OH TYR A 8 -7.370 -11.138 -7.569 1.00 23.14 O ATOM 0 H TYR A 8 -2.412 -7.161 -11.420 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.363 -9.799 -11.667 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.361 -7.162 -11.104 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.387 -7.869 -12.337 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -4.021 -8.434 -8.919 1.00 12.40 H new ATOM 0 HD2 TYR A 8 -6.954 -9.589 -11.785 1.00 31.21 H new ATOM 0 HE1 TYR A 8 -5.179 -9.750 -7.201 1.00 62.35 H new ATOM 0 HE2 TYR A 8 -8.119 -10.899 -10.067 1.00 64.33 H new ATOM 0 HH TYR A 8 -8.162 -11.562 -7.961 1.00 23.14 H new ATOM 126 N TYR A 9 -3.260 -8.044 -14.424 1.00 63.15 N ATOM 127 CA TYR A 9 -3.400 -8.115 -15.873 1.00 20.21 C ATOM 128 C TYR A 9 -2.321 -9.006 -16.482 1.00 55.31 C ATOM 129 O TYR A 9 -2.556 -9.693 -17.477 1.00 4.14 O ATOM 130 CB TYR A 9 -3.325 -6.715 -16.483 1.00 1.25 C ATOM 131 CG TYR A 9 -4.169 -6.548 -17.725 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.518 -6.223 -17.633 1.00 33.40 C ATOM 133 CD2 TYR A 9 -3.622 -6.717 -18.991 1.00 4.02 C ATOM 134 CE1 TYR A 9 -6.295 -6.072 -18.765 1.00 11.44 C ATOM 135 CE2 TYR A 9 -4.391 -6.566 -20.128 1.00 45.20 C ATOM 136 CZ TYR A 9 -5.728 -6.243 -20.010 1.00 12.14 C ATOM 137 OH TYR A 9 -6.497 -6.093 -21.141 1.00 33.34 O ATOM 0 H TYR A 9 -2.821 -7.188 -14.084 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.374 -8.550 -16.097 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -3.643 -5.986 -15.738 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.287 -6.490 -16.727 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.966 -6.086 -16.660 1.00 33.40 H new ATOM 0 HD2 TYR A 9 -2.577 -6.971 -19.088 1.00 4.02 H new ATOM 0 HE1 TYR A 9 -7.342 -5.821 -18.675 1.00 11.44 H new ATOM 0 HE2 TYR A 9 -3.949 -6.700 -21.104 1.00 45.20 H new ATOM 0 HH TYR A 9 -5.944 -6.246 -21.935 1.00 33.34 H new ATOM 147 N ILE A 10 -1.138 -8.988 -15.877 1.00 31.53 N ATOM 148 CA ILE A 10 -0.022 -9.794 -16.357 1.00 3.43 C ATOM 149 C ILE A 10 -0.346 -11.283 -16.281 1.00 43.22 C ATOM 150 O ILE A 10 0.211 -12.088 -17.023 1.00 14.43 O ATOM 151 CB ILE A 10 1.260 -9.518 -15.551 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.537 -8.016 -15.489 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.441 -10.256 -16.163 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.695 -7.374 -16.851 1.00 51.15 C ATOM 0 H ILE A 10 -0.928 -8.424 -15.054 1.00 31.53 H new ATOM 0 HA ILE A 10 0.145 -9.513 -17.397 1.00 3.43 H new ATOM 0 HB ILE A 10 1.117 -9.883 -14.534 1.00 64.14 H new ATOM 0 HG12 ILE A 10 0.721 -7.526 -14.958 1.00 10.30 H new ATOM 0 HG13 ILE A 10 2.444 -7.845 -14.908 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.340 -10.050 -15.581 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.243 -11.328 -16.158 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.588 -9.919 -17.189 1.00 32.15 H new ATOM 0 HD11 ILE A 10 1.889 -6.308 -16.731 1.00 51.15 H new ATOM 0 HD12 ILE A 10 2.529 -7.838 -17.377 1.00 51.15 H new ATOM 0 HD13 ILE A 10 0.780 -7.513 -17.427 1.00 51.15 H new ATOM 166 N GLY A 11 -1.256 -11.639 -15.378 1.00 62.32 N ATOM 167 CA GLY A 11 -1.641 -13.030 -15.223 1.00 53.25 C ATOM 168 C GLY A 11 -2.058 -13.666 -16.534 1.00 12.11 C ATOM 169 O GLY A 11 -1.918 -14.875 -16.719 1.00 72.43 O ATOM 0 H GLY A 11 -1.733 -10.990 -14.752 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.807 -13.590 -14.800 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -2.464 -13.099 -14.511 1.00 53.25 H new ATOM 173 N LYS A 12 -2.573 -12.850 -17.449 1.00 74.23 N ATOM 174 CA LYS A 12 -3.013 -13.340 -18.749 1.00 24.32 C ATOM 175 C LYS A 12 -1.979 -13.028 -19.825 1.00 75.11 C ATOM 176 O LYS A 12 -1.894 -13.722 -20.838 1.00 14.25 O ATOM 177 CB LYS A 12 -4.359 -12.713 -19.125 1.00 44.33 C ATOM 178 CG LYS A 12 -5.553 -13.591 -18.789 1.00 13.23 C ATOM 179 CD LYS A 12 -6.707 -13.352 -19.750 1.00 41.20 C ATOM 180 CE LYS A 12 -7.738 -14.466 -19.668 1.00 33.31 C ATOM 181 NZ LYS A 12 -8.476 -14.633 -20.952 1.00 11.22 N ATOM 0 H LYS A 12 -2.695 -11.847 -17.313 1.00 74.23 H new ATOM 0 HA LYS A 12 -3.128 -14.422 -18.682 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.463 -11.759 -18.608 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.365 -12.499 -20.194 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -5.257 -14.639 -18.827 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.879 -13.389 -17.769 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -7.181 -12.398 -19.521 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.325 -13.282 -20.769 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -7.242 -15.402 -19.409 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -8.445 -14.248 -18.868 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -9.170 -15.402 -20.856 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -8.970 -13.748 -21.186 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -7.804 -14.866 -21.711 1.00 11.22 H new ATOM 195 N MET A 13 -1.192 -11.980 -19.600 1.00 60.11 N ATOM 196 CA MET A 13 -0.161 -11.579 -20.549 1.00 60.24 C ATOM 197 C MET A 13 0.937 -12.635 -20.636 1.00 53.03 C ATOM 198 O MET A 13 1.666 -12.705 -21.625 1.00 63.22 O ATOM 199 CB MET A 13 0.440 -10.233 -20.143 1.00 74.44 C ATOM 200 CG MET A 13 0.603 -9.266 -21.305 1.00 1.22 C ATOM 201 SD MET A 13 2.330 -8.863 -21.636 1.00 71.11 S ATOM 202 CE MET A 13 2.802 -8.096 -20.087 1.00 21.51 C ATOM 0 H MET A 13 -1.249 -11.393 -18.768 1.00 60.11 H new ATOM 0 HA MET A 13 -0.624 -11.480 -21.531 1.00 60.24 H new ATOM 0 HB2 MET A 13 -0.195 -9.774 -19.385 1.00 74.44 H new ATOM 0 HB3 MET A 13 1.413 -10.403 -19.683 1.00 74.44 H new ATOM 0 HG2 MET A 13 0.157 -9.701 -22.200 1.00 1.22 H new ATOM 0 HG3 MET A 13 0.055 -8.349 -21.089 1.00 1.22 H new ATOM 0 HE1 MET A 13 3.638 -7.418 -20.257 1.00 21.51 H new ATOM 0 HE2 MET A 13 1.957 -7.537 -19.686 1.00 21.51 H new ATOM 0 HE3 MET A 13 3.098 -8.866 -19.375 1.00 21.51 H new ATOM 212 N VAL A 14 1.050 -13.453 -19.594 1.00 72.34 N ATOM 213 CA VAL A 14 2.059 -14.505 -19.553 1.00 33.21 C ATOM 214 C VAL A 14 1.567 -15.766 -20.256 1.00 63.13 C ATOM 215 O VAL A 14 2.362 -16.549 -20.775 1.00 3.11 O ATOM 216 CB VAL A 14 2.446 -14.854 -18.104 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.509 -15.943 -18.084 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.927 -13.614 -17.367 1.00 4.53 C ATOM 0 H VAL A 14 0.455 -13.407 -18.767 1.00 72.34 H new ATOM 0 HA VAL A 14 2.937 -14.123 -20.073 1.00 33.21 H new ATOM 0 HB VAL A 14 1.562 -15.232 -17.591 1.00 72.13 H new ATOM 0 HG11 VAL A 14 3.771 -16.177 -17.052 1.00 63.04 H new ATOM 0 HG12 VAL A 14 3.123 -16.838 -18.572 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.396 -15.595 -18.613 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.196 -13.880 -16.345 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.799 -13.203 -17.876 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.132 -12.869 -17.351 1.00 4.53 H new ATOM 228 N TRP A 15 0.252 -15.954 -20.269 1.00 42.45 N ATOM 229 CA TRP A 15 -0.345 -17.119 -20.909 1.00 64.41 C ATOM 230 C TRP A 15 -0.983 -16.742 -22.241 1.00 32.30 C ATOM 231 O TRP A 15 -1.856 -17.450 -22.744 1.00 62.43 O ATOM 232 CB TRP A 15 -1.392 -17.751 -19.989 1.00 74.11 C ATOM 233 CG TRP A 15 -0.846 -18.860 -19.141 1.00 51.52 C ATOM 234 CD1 TRP A 15 -0.880 -18.943 -17.778 1.00 65.02 C ATOM 235 CD2 TRP A 15 -0.182 -20.043 -19.599 1.00 65.11 C ATOM 236 NE1 TRP A 15 -0.279 -20.105 -17.362 1.00 75.31 N ATOM 237 CE2 TRP A 15 0.157 -20.798 -18.460 1.00 0.32 C ATOM 238 CE3 TRP A 15 0.156 -20.537 -20.862 1.00 24.13 C ATOM 239 CZ2 TRP A 15 0.820 -22.020 -18.549 1.00 43.44 C ATOM 240 CZ3 TRP A 15 0.813 -21.749 -20.949 1.00 53.24 C ATOM 241 CH2 TRP A 15 1.139 -22.481 -19.798 1.00 44.30 C ATOM 0 H TRP A 15 -0.420 -15.315 -19.844 1.00 42.45 H new ATOM 0 HA TRP A 15 0.447 -17.843 -21.099 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.809 -16.980 -19.341 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -2.212 -18.136 -20.595 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -1.316 -18.203 -17.123 1.00 65.02 H new ATOM 0 HE1 TRP A 15 -0.174 -20.404 -16.392 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -0.092 -19.981 -21.754 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 1.074 -22.584 -17.664 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 1.080 -22.140 -21.920 1.00 53.24 H new ATOM 0 HH2 TRP A 15 1.651 -23.426 -19.899 1.00 44.30 H new ATOM 252 N SER A 16 -0.542 -15.624 -22.807 1.00 11.55 N ATOM 253 CA SER A 16 -1.074 -15.151 -24.081 1.00 14.30 C ATOM 254 C SER A 16 -0.305 -15.759 -25.250 1.00 5.45 C ATOM 255 O SER A 16 -0.673 -15.581 -26.411 1.00 25.43 O ATOM 256 CB SER A 16 -1.006 -13.625 -24.150 1.00 41.04 C ATOM 257 OG SER A 16 -2.197 -13.086 -24.698 1.00 53.13 O ATOM 0 H SER A 16 0.182 -15.028 -22.405 1.00 11.55 H new ATOM 0 HA SER A 16 -2.115 -15.465 -24.151 1.00 14.30 H new ATOM 0 HB2 SER A 16 -0.845 -13.219 -23.151 1.00 41.04 H new ATOM 0 HB3 SER A 16 -0.153 -13.323 -24.758 1.00 41.04 H new ATOM 0 HG SER A 16 -2.129 -12.109 -24.730 1.00 53.13 H new ATOM 263 N LYS A 17 0.767 -16.479 -24.934 1.00 72.11 N ATOM 264 CA LYS A 17 1.589 -17.116 -25.955 1.00 3.41 C ATOM 265 C LYS A 17 2.385 -18.276 -25.369 1.00 55.31 C ATOM 266 O LYS A 17 3.525 -18.520 -25.759 1.00 22.43 O ATOM 267 CB LYS A 17 2.542 -16.095 -26.581 1.00 21.52 C ATOM 268 CG LYS A 17 3.079 -16.517 -27.939 1.00 42.14 C ATOM 269 CD LYS A 17 3.432 -15.313 -28.797 1.00 42.24 C ATOM 270 CE LYS A 17 2.837 -15.431 -30.193 1.00 74.14 C ATOM 271 NZ LYS A 17 1.374 -15.149 -30.198 1.00 14.22 N ATOM 0 H LYS A 17 1.086 -16.635 -23.978 1.00 72.11 H new ATOM 0 HA LYS A 17 0.926 -17.507 -26.727 1.00 3.41 H new ATOM 0 HB2 LYS A 17 2.023 -15.142 -26.685 1.00 21.52 H new ATOM 0 HB3 LYS A 17 3.380 -15.929 -25.904 1.00 21.52 H new ATOM 0 HG2 LYS A 17 3.963 -17.141 -27.804 1.00 42.14 H new ATOM 0 HG3 LYS A 17 2.335 -17.126 -28.453 1.00 42.14 H new ATOM 0 HD2 LYS A 17 3.066 -14.404 -28.319 1.00 42.24 H new ATOM 0 HD3 LYS A 17 4.516 -15.221 -28.869 1.00 42.24 H new ATOM 0 HE2 LYS A 17 3.343 -14.736 -30.863 1.00 74.14 H new ATOM 0 HE3 LYS A 17 3.015 -16.434 -30.580 1.00 74.14 H new ATOM 0 HZ1 LYS A 17 1.006 -15.240 -31.167 1.00 14.22 H new ATOM 0 HZ2 LYS A 17 0.888 -15.828 -29.578 1.00 14.22 H new ATOM 0 HZ3 LYS A 17 1.206 -14.183 -29.853 1.00 14.22 H new ATOM 285 N GLY A 18 1.774 -18.992 -24.428 1.00 33.54 N ATOM 286 CA GLY A 18 2.440 -20.120 -23.804 1.00 65.24 C ATOM 287 C GLY A 18 3.685 -19.708 -23.041 1.00 22.11 C ATOM 288 O GLY A 18 4.555 -20.534 -22.767 1.00 33.02 O ATOM 0 H GLY A 18 0.830 -18.810 -24.088 1.00 33.54 H new ATOM 0 HA2 GLY A 18 1.748 -20.616 -23.123 1.00 65.24 H new ATOM 0 HA3 GLY A 18 2.711 -20.847 -24.569 1.00 65.24 H new ATOM 292 N TYR A 19 3.771 -18.427 -22.699 1.00 5.43 N ATOM 293 CA TYR A 19 4.919 -17.907 -21.967 1.00 50.44 C ATOM 294 C TYR A 19 4.735 -18.086 -20.464 1.00 42.20 C ATOM 295 O TYR A 19 5.645 -18.528 -19.764 1.00 21.24 O ATOM 296 CB TYR A 19 5.129 -16.428 -22.293 1.00 61.22 C ATOM 297 CG TYR A 19 6.512 -16.114 -22.820 1.00 4.15 C ATOM 298 CD1 TYR A 19 7.596 -15.997 -21.959 1.00 51.12 C ATOM 299 CD2 TYR A 19 6.734 -15.937 -24.180 1.00 53.23 C ATOM 300 CE1 TYR A 19 8.860 -15.711 -22.437 1.00 45.02 C ATOM 301 CE2 TYR A 19 7.995 -15.653 -24.667 1.00 51.50 C ATOM 302 CZ TYR A 19 9.055 -15.539 -23.792 1.00 42.22 C ATOM 303 OH TYR A 19 10.312 -15.256 -24.271 1.00 31.15 O ATOM 0 H TYR A 19 3.059 -17.730 -22.917 1.00 5.43 H new ATOM 0 HA TYR A 19 5.800 -18.470 -22.276 1.00 50.44 H new ATOM 0 HB2 TYR A 19 4.389 -16.119 -23.031 1.00 61.22 H new ATOM 0 HB3 TYR A 19 4.949 -15.837 -21.395 1.00 61.22 H new ATOM 0 HD1 TYR A 19 7.448 -16.132 -20.898 1.00 51.12 H new ATOM 0 HD2 TYR A 19 5.906 -16.023 -24.868 1.00 53.23 H new ATOM 0 HE1 TYR A 19 9.691 -15.622 -21.754 1.00 45.02 H new ATOM 0 HE2 TYR A 19 8.150 -15.521 -25.728 1.00 51.50 H new ATOM 0 HH TYR A 19 10.278 -15.166 -25.246 1.00 31.15 H new TER 313 TYR A 19