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+ 135:sc= 0.0626 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0664 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= -0.0754 (180deg=-0.469) USER MOD Single : A 16 SER OG : rot -87:sc= 1.29 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 2.464 2.126 -2.682 1.00 32.21 N ATOM 2 CA GLN A 1 1.530 2.490 -3.740 1.00 63.22 C ATOM 3 C GLN A 1 0.929 1.247 -4.388 1.00 43.21 C ATOM 4 O GLN A 1 1.466 0.143 -4.286 1.00 73.11 O ATOM 5 CB GLN A 1 2.231 3.343 -4.798 1.00 54.21 C ATOM 6 CG GLN A 1 1.984 4.836 -4.639 1.00 4.42 C ATOM 7 CD GLN A 1 3.249 5.604 -4.314 1.00 4.24 C ATOM 8 OE1 GLN A 1 3.841 6.244 -5.184 1.00 12.34 O ATOM 9 NE2 GLN A 1 3.672 5.546 -3.057 1.00 2.20 N ATOM 0 H1 GLN A 1 3.327 2.700 -2.768 1.00 32.21 H new ATOM 0 H2 GLN A 1 2.024 2.299 -1.756 1.00 32.21 H new ATOM 0 H3 GLN A 1 2.709 1.119 -2.766 1.00 32.21 H new ATOM 0 HA GLN A 1 0.723 3.070 -3.293 1.00 63.22 H new ATOM 0 HB2 GLN A 1 3.304 3.154 -4.753 1.00 54.21 H new ATOM 0 HB3 GLN A 1 1.894 3.031 -5.786 1.00 54.21 H new ATOM 0 HG2 GLN A 1 1.551 5.229 -5.559 1.00 4.42 H new ATOM 0 HG3 GLN A 1 1.252 4.997 -3.848 1.00 4.42 H new ATOM 0 HE21 GLN A 1 3.151 5.004 -2.368 1.00 2.20 H new ATOM 0 HE22 GLN A 1 4.518 6.044 -2.780 1.00 2.20 H new ATOM 18 N PRO A 2 -0.213 1.426 -5.070 1.00 61.24 N ATOM 19 CA PRO A 2 -0.910 0.331 -5.748 1.00 51.33 C ATOM 20 C PRO A 2 -0.146 -0.177 -6.966 1.00 74.54 C ATOM 21 O PRO A 2 -0.357 0.294 -8.084 1.00 71.35 O ATOM 22 CB PRO A 2 -2.236 0.965 -6.175 1.00 54.04 C ATOM 23 CG PRO A 2 -1.942 2.421 -6.283 1.00 61.13 C ATOM 24 CD PRO A 2 -0.908 2.714 -5.233 1.00 11.23 C ATOM 0 HA PRO A 2 -1.026 -0.539 -5.102 1.00 51.33 H new ATOM 0 HB2 PRO A 2 -2.581 0.559 -7.126 1.00 54.04 H new ATOM 0 HB3 PRO A 2 -3.021 0.773 -5.443 1.00 54.04 H new ATOM 0 HG2 PRO A 2 -1.571 2.671 -7.277 1.00 61.13 H new ATOM 0 HG3 PRO A 2 -2.842 3.014 -6.120 1.00 61.13 H new ATOM 0 HD2 PRO A 2 -0.225 3.502 -5.550 1.00 11.23 H new ATOM 0 HD3 PRO A 2 -1.365 3.045 -4.300 1.00 11.23 H new ATOM 32 N PHE A 3 0.742 -1.141 -6.744 1.00 62.31 N ATOM 33 CA PHE A 3 1.537 -1.712 -7.823 1.00 51.12 C ATOM 34 C PHE A 3 1.123 -3.154 -8.100 1.00 70.15 C ATOM 35 O PHE A 3 1.242 -3.643 -9.224 1.00 13.54 O ATOM 36 CB PHE A 3 3.026 -1.654 -7.474 1.00 44.04 C ATOM 37 CG PHE A 3 3.917 -2.188 -8.559 1.00 70.53 C ATOM 38 CD1 PHE A 3 4.039 -1.517 -9.766 1.00 73.23 C ATOM 39 CD2 PHE A 3 4.633 -3.359 -8.373 1.00 23.23 C ATOM 40 CE1 PHE A 3 4.858 -2.006 -10.765 1.00 12.44 C ATOM 41 CE2 PHE A 3 5.454 -3.852 -9.369 1.00 35.24 C ATOM 42 CZ PHE A 3 5.567 -3.174 -10.567 1.00 12.31 C ATOM 0 H PHE A 3 0.928 -1.543 -5.825 1.00 62.31 H new ATOM 0 HA PHE A 3 1.359 -1.123 -8.723 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.302 -0.621 -7.264 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.199 -2.222 -6.560 1.00 44.04 H new ATOM 0 HD1 PHE A 3 3.488 -0.602 -9.927 1.00 73.23 H new ATOM 0 HD2 PHE A 3 4.549 -3.893 -7.438 1.00 23.23 H new ATOM 0 HE1 PHE A 3 4.944 -1.475 -11.701 1.00 12.44 H new ATOM 0 HE2 PHE A 3 6.007 -4.766 -9.211 1.00 35.24 H new ATOM 0 HZ PHE A 3 6.208 -3.557 -11.347 1.00 12.31 H new ATOM 52 N THR A 4 0.636 -3.832 -7.065 1.00 21.32 N ATOM 53 CA THR A 4 0.206 -5.219 -7.194 1.00 32.22 C ATOM 54 C THR A 4 -0.988 -5.339 -8.135 1.00 1.21 C ATOM 55 O THR A 4 -1.211 -6.386 -8.740 1.00 75.11 O ATOM 56 CB THR A 4 -0.169 -5.820 -5.828 1.00 21.43 C ATOM 57 OG1 THR A 4 0.330 -4.990 -4.773 1.00 52.55 O ATOM 58 CG2 THR A 4 0.393 -7.226 -5.681 1.00 53.31 C ATOM 0 H THR A 4 0.530 -3.443 -6.128 1.00 21.32 H new ATOM 0 HA THR A 4 1.048 -5.774 -7.607 1.00 32.22 H new ATOM 0 HB THR A 4 -1.256 -5.872 -5.766 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.085 -5.379 -3.907 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.114 -7.629 -4.707 1.00 53.31 H new ATOM 0 HG22 THR A 4 -0.012 -7.864 -6.467 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.479 -7.194 -5.763 1.00 53.31 H new ATOM 66 N LYS A 5 -1.752 -4.259 -8.253 1.00 62.41 N ATOM 67 CA LYS A 5 -2.924 -4.241 -9.121 1.00 33.02 C ATOM 68 C LYS A 5 -2.537 -4.549 -10.564 1.00 41.21 C ATOM 69 O LYS A 5 -3.356 -5.022 -11.350 1.00 31.14 O ATOM 70 CB LYS A 5 -3.618 -2.879 -9.048 1.00 65.11 C ATOM 71 CG LYS A 5 -5.039 -2.891 -9.583 1.00 51.22 C ATOM 72 CD LYS A 5 -5.842 -1.711 -9.060 1.00 52.44 C ATOM 73 CE LYS A 5 -7.283 -2.102 -8.771 1.00 60.43 C ATOM 74 NZ LYS A 5 -8.029 -2.432 -10.016 1.00 61.31 N ATOM 0 H LYS A 5 -1.581 -3.384 -7.758 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.613 -5.012 -8.775 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.632 -2.543 -8.011 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.033 -2.152 -9.611 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -5.019 -2.864 -10.672 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -5.529 -3.821 -9.296 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -5.378 -1.328 -8.151 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -5.823 -0.903 -9.792 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -7.299 -2.961 -8.100 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -7.784 -1.284 -8.253 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -9.007 -2.693 -9.776 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -8.036 -1.604 -10.646 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -7.566 -3.229 -10.497 1.00 61.31 H new ATOM 88 N GLY A 6 -1.280 -4.281 -10.905 1.00 50.13 N ATOM 89 CA GLY A 6 -0.805 -4.539 -12.252 1.00 2.31 C ATOM 90 C GLY A 6 -0.479 -6.000 -12.483 1.00 61.42 C ATOM 91 O GLY A 6 -0.428 -6.459 -13.624 1.00 62.13 O ATOM 0 H GLY A 6 -0.582 -3.890 -10.272 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.563 -4.222 -12.968 1.00 2.31 H new ATOM 0 HA3 GLY A 6 0.084 -3.937 -12.442 1.00 2.31 H new ATOM 95 N ALA A 7 -0.259 -6.736 -11.397 1.00 53.24 N ATOM 96 CA ALA A 7 0.063 -8.154 -11.486 1.00 11.20 C ATOM 97 C ALA A 7 -1.156 -8.967 -11.909 1.00 24.22 C ATOM 98 O ALA A 7 -1.036 -10.131 -12.295 1.00 25.33 O ATOM 99 CB ALA A 7 0.601 -8.658 -10.157 1.00 30.24 C ATOM 0 H ALA A 7 -0.298 -6.372 -10.445 1.00 53.24 H new ATOM 0 HA ALA A 7 0.833 -8.280 -12.247 1.00 11.20 H new ATOM 0 HB1 ALA A 7 0.837 -9.719 -10.239 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.503 -8.105 -9.896 1.00 30.24 H new ATOM 0 HB3 ALA A 7 -0.151 -8.512 -9.381 1.00 30.24 H new ATOM 105 N TYR A 8 -2.330 -8.349 -11.831 1.00 71.23 N ATOM 106 CA TYR A 8 -3.571 -9.018 -12.202 1.00 15.13 C ATOM 107 C TYR A 8 -3.721 -9.088 -13.719 1.00 20.35 C ATOM 108 O TYR A 8 -4.204 -10.082 -14.262 1.00 43.20 O ATOM 109 CB TYR A 8 -4.770 -8.287 -11.594 1.00 23.20 C ATOM 110 CG TYR A 8 -5.696 -9.190 -10.810 1.00 53.02 C ATOM 111 CD1 TYR A 8 -6.539 -10.085 -11.458 1.00 31.21 C ATOM 112 CD2 TYR A 8 -5.727 -9.149 -9.422 1.00 12.40 C ATOM 113 CE1 TYR A 8 -7.386 -10.910 -10.746 1.00 64.33 C ATOM 114 CE2 TYR A 8 -6.571 -9.972 -8.701 1.00 62.35 C ATOM 115 CZ TYR A 8 -7.399 -10.851 -9.369 1.00 65.45 C ATOM 116 OH TYR A 8 -8.241 -11.673 -8.655 1.00 23.14 O ATOM 0 H TYR A 8 -2.448 -7.387 -11.514 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.536 -10.035 -11.811 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.408 -7.495 -10.939 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.335 -7.806 -12.393 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -6.531 -10.136 -12.537 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -5.080 -8.462 -8.897 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -8.036 -11.599 -11.266 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -6.583 -9.928 -7.622 1.00 62.35 H new ATOM 0 HH TYR A 8 -8.125 -11.506 -7.696 1.00 23.14 H new ATOM 126 N TYR A 9 -3.302 -8.025 -14.397 1.00 63.15 N ATOM 127 CA TYR A 9 -3.390 -7.963 -15.852 1.00 20.21 C ATOM 128 C TYR A 9 -2.314 -8.828 -16.499 1.00 55.31 C ATOM 129 O TYR A 9 -2.593 -9.604 -17.414 1.00 4.14 O ATOM 130 CB TYR A 9 -3.255 -6.517 -16.331 1.00 1.25 C ATOM 131 CG TYR A 9 -4.190 -6.165 -17.466 1.00 3.44 C ATOM 132 CD1 TYR A 9 -4.074 -6.785 -18.705 1.00 4.02 C ATOM 133 CD2 TYR A 9 -5.189 -5.214 -17.300 1.00 33.40 C ATOM 134 CE1 TYR A 9 -4.926 -6.465 -19.745 1.00 45.20 C ATOM 135 CE2 TYR A 9 -6.046 -4.890 -18.334 1.00 11.44 C ATOM 136 CZ TYR A 9 -5.910 -5.519 -19.554 1.00 12.14 C ATOM 137 OH TYR A 9 -6.761 -5.198 -20.588 1.00 33.34 O ATOM 0 H TYR A 9 -2.898 -7.195 -13.963 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.366 -8.347 -16.149 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -3.446 -5.846 -15.493 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.228 -6.344 -16.651 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -3.306 -7.529 -18.857 1.00 4.02 H new ATOM 0 HD2 TYR A 9 -5.298 -4.719 -16.346 1.00 33.40 H new ATOM 0 HE1 TYR A 9 -4.821 -6.954 -20.702 1.00 45.20 H new ATOM 0 HE2 TYR A 9 -6.818 -4.149 -18.188 1.00 11.44 H new ATOM 0 HH TYR A 9 -7.397 -4.515 -20.288 1.00 33.34 H new ATOM 147 N ILE A 10 -1.084 -8.690 -16.018 1.00 31.53 N ATOM 148 CA ILE A 10 0.036 -9.459 -16.548 1.00 3.43 C ATOM 149 C ILE A 10 -0.179 -10.956 -16.340 1.00 43.22 C ATOM 150 O ILE A 10 0.342 -11.778 -17.092 1.00 14.43 O ATOM 151 CB ILE A 10 1.365 -9.046 -15.890 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.573 -7.535 -16.014 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.525 -9.799 -16.523 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.613 -7.045 -17.444 1.00 51.15 C ATOM 0 H ILE A 10 -0.837 -8.052 -15.261 1.00 31.53 H new ATOM 0 HA ILE A 10 0.088 -9.246 -17.616 1.00 3.43 H new ATOM 0 HB ILE A 10 1.325 -9.302 -14.831 1.00 64.14 H new ATOM 0 HG12 ILE A 10 0.770 -7.022 -15.485 1.00 10.30 H new ATOM 0 HG13 ILE A 10 2.505 -7.263 -15.519 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.458 -9.496 -16.047 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.380 -10.871 -16.388 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.570 -9.570 -17.588 1.00 32.15 H new ATOM 0 HD11 ILE A 10 1.763 -5.965 -17.455 1.00 51.15 H new ATOM 0 HD12 ILE A 10 2.433 -7.531 -17.972 1.00 51.15 H new ATOM 0 HD13 ILE A 10 0.671 -7.285 -17.937 1.00 51.15 H new ATOM 166 N GLY A 11 -0.952 -11.300 -15.314 1.00 62.32 N ATOM 167 CA GLY A 11 -1.223 -12.697 -15.027 1.00 53.25 C ATOM 168 C GLY A 11 -1.750 -13.445 -16.235 1.00 12.11 C ATOM 169 O GLY A 11 -1.570 -14.657 -16.351 1.00 72.43 O ATOM 0 H GLY A 11 -1.395 -10.637 -14.677 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.309 -13.177 -14.677 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -1.949 -12.764 -14.217 1.00 53.25 H new ATOM 173 N LYS A 12 -2.408 -12.722 -17.136 1.00 74.23 N ATOM 174 CA LYS A 12 -2.965 -13.326 -18.341 1.00 24.32 C ATOM 175 C LYS A 12 -2.118 -12.983 -19.562 1.00 75.11 C ATOM 176 O LYS A 12 -2.100 -13.725 -20.543 1.00 14.25 O ATOM 177 CB LYS A 12 -4.404 -12.849 -18.555 1.00 44.33 C ATOM 178 CG LYS A 12 -5.443 -13.936 -18.335 1.00 13.23 C ATOM 179 CD LYS A 12 -6.684 -13.390 -17.651 1.00 41.20 C ATOM 180 CE LYS A 12 -7.926 -14.182 -18.033 1.00 33.31 C ATOM 181 NZ LYS A 12 -9.173 -13.524 -17.553 1.00 11.22 N ATOM 0 H LYS A 12 -2.568 -11.718 -17.054 1.00 74.23 H new ATOM 0 HA LYS A 12 -2.962 -14.408 -18.211 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.608 -12.020 -17.877 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.503 -12.463 -19.569 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -5.719 -14.377 -19.293 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.014 -14.734 -17.729 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -6.549 -13.423 -16.570 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.820 -12.344 -17.924 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -7.967 -14.292 -19.117 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -7.860 -15.186 -17.613 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -9.996 -14.094 -17.833 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -9.145 -13.442 -16.517 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -9.249 -12.576 -17.974 1.00 11.22 H new ATOM 195 N MET A 13 -1.419 -11.854 -19.493 1.00 60.11 N ATOM 196 CA MET A 13 -0.567 -11.417 -20.593 1.00 60.24 C ATOM 197 C MET A 13 0.536 -12.434 -20.865 1.00 53.03 C ATOM 198 O MET A 13 1.095 -12.481 -21.963 1.00 63.22 O ATOM 199 CB MET A 13 0.049 -10.052 -20.277 1.00 74.44 C ATOM 200 CG MET A 13 0.450 -9.264 -21.514 1.00 1.22 C ATOM 201 SD MET A 13 2.016 -8.397 -21.309 1.00 71.11 S ATOM 202 CE MET A 13 3.157 -9.776 -21.219 1.00 21.51 C ATOM 0 H MET A 13 -1.426 -11.227 -18.689 1.00 60.11 H new ATOM 0 HA MET A 13 -1.186 -11.332 -21.486 1.00 60.24 H new ATOM 0 HB2 MET A 13 -0.665 -9.466 -19.699 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.927 -10.196 -19.648 1.00 74.44 H new ATOM 0 HG2 MET A 13 0.524 -9.943 -22.364 1.00 1.22 H new ATOM 0 HG3 MET A 13 -0.332 -8.542 -21.749 1.00 1.22 H new ATOM 0 HE1 MET A 13 4.148 -9.449 -21.533 1.00 21.51 H new ATOM 0 HE2 MET A 13 3.204 -10.143 -20.194 1.00 21.51 H new ATOM 0 HE3 MET A 13 2.814 -10.576 -21.875 1.00 21.51 H new ATOM 212 N VAL A 14 0.846 -13.248 -19.862 1.00 72.34 N ATOM 213 CA VAL A 14 1.882 -14.266 -19.994 1.00 33.21 C ATOM 214 C VAL A 14 1.404 -15.428 -20.857 1.00 63.13 C ATOM 215 O VAL A 14 2.193 -16.052 -21.567 1.00 3.11 O ATOM 216 CB VAL A 14 2.316 -14.806 -18.619 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.389 -15.872 -18.779 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.808 -13.672 -17.732 1.00 4.53 C ATOM 0 H VAL A 14 0.394 -13.223 -18.948 1.00 72.34 H new ATOM 0 HA VAL A 14 2.736 -13.788 -20.474 1.00 33.21 H new ATOM 0 HB VAL A 14 1.451 -15.263 -18.138 1.00 72.13 H new ATOM 0 HG11 VAL A 14 3.683 -16.242 -17.797 1.00 63.04 H new ATOM 0 HG12 VAL A 14 2.997 -16.696 -19.375 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.257 -15.443 -19.280 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.111 -14.072 -16.764 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.660 -13.183 -18.205 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.007 -12.947 -17.590 1.00 4.53 H new ATOM 228 N TRP A 15 0.109 -15.711 -20.792 1.00 42.45 N ATOM 229 CA TRP A 15 -0.475 -16.799 -21.569 1.00 64.41 C ATOM 230 C TRP A 15 -1.351 -16.256 -22.692 1.00 32.30 C ATOM 231 O TRP A 15 -2.265 -16.935 -23.161 1.00 62.43 O ATOM 232 CB TRP A 15 -1.298 -17.717 -20.662 1.00 74.11 C ATOM 233 CG TRP A 15 -0.799 -19.130 -20.637 1.00 51.52 C ATOM 234 CD1 TRP A 15 -0.116 -19.740 -19.624 1.00 65.02 C ATOM 235 CD2 TRP A 15 -0.944 -20.107 -21.673 1.00 65.11 C ATOM 236 NE1 TRP A 15 0.172 -21.038 -19.967 1.00 75.31 N ATOM 237 CE2 TRP A 15 -0.325 -21.289 -21.219 1.00 0.32 C ATOM 238 CE3 TRP A 15 -1.537 -20.101 -22.939 1.00 24.13 C ATOM 239 CZ2 TRP A 15 -0.283 -22.448 -21.989 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -1.494 -21.253 -23.700 1.00 53.24 C ATOM 241 CH2 TRP A 15 -0.872 -22.414 -23.224 1.00 44.30 C ATOM 0 H TRP A 15 -0.557 -15.203 -20.210 1.00 42.45 H new ATOM 0 HA TRP A 15 0.339 -17.373 -22.013 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.288 -17.318 -19.648 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -2.335 -17.711 -20.997 1.00 74.11 H new ATOM 0 HD1 TRP A 15 0.157 -19.271 -18.691 1.00 65.02 H new ATOM 0 HE1 TRP A 15 0.675 -21.707 -19.384 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -2.020 -19.211 -23.315 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 0.198 -23.344 -21.624 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -1.948 -21.258 -24.680 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -0.857 -23.299 -23.843 1.00 44.30 H new ATOM 252 N SER A 16 -1.065 -15.031 -23.120 1.00 11.55 N ATOM 253 CA SER A 16 -1.831 -14.396 -24.187 1.00 14.30 C ATOM 254 C SER A 16 -1.403 -14.928 -25.552 1.00 5.45 C ATOM 255 O SER A 16 -2.008 -14.605 -26.574 1.00 25.43 O ATOM 256 CB SER A 16 -1.649 -12.877 -24.139 1.00 41.04 C ATOM 257 OG SER A 16 -0.289 -12.520 -24.306 1.00 53.13 O ATOM 0 H SER A 16 -0.309 -14.458 -22.745 1.00 11.55 H new ATOM 0 HA SER A 16 -2.884 -14.634 -24.037 1.00 14.30 H new ATOM 0 HB2 SER A 16 -2.249 -12.411 -24.921 1.00 41.04 H new ATOM 0 HB3 SER A 16 -2.014 -12.494 -23.186 1.00 41.04 H new ATOM 0 HG SER A 16 0.159 -12.521 -23.434 1.00 53.13 H new ATOM 263 N LYS A 17 -0.353 -15.742 -25.559 1.00 72.11 N ATOM 264 CA LYS A 17 0.157 -16.321 -26.797 1.00 3.41 C ATOM 265 C LYS A 17 1.166 -17.427 -26.505 1.00 55.31 C ATOM 266 O LYS A 17 2.100 -17.648 -27.273 1.00 22.43 O ATOM 267 CB LYS A 17 0.808 -15.238 -27.660 1.00 21.52 C ATOM 268 CG LYS A 17 0.821 -15.567 -29.143 1.00 42.14 C ATOM 269 CD LYS A 17 2.149 -15.202 -29.784 1.00 42.24 C ATOM 270 CE LYS A 17 2.359 -15.947 -31.093 1.00 74.14 C ATOM 271 NZ LYS A 17 2.461 -15.016 -32.251 1.00 14.22 N ATOM 0 H LYS A 17 0.161 -16.016 -24.722 1.00 72.11 H new ATOM 0 HA LYS A 17 -0.683 -16.754 -27.340 1.00 3.41 H new ATOM 0 HB2 LYS A 17 0.277 -14.298 -27.510 1.00 21.52 H new ATOM 0 HB3 LYS A 17 1.833 -15.083 -27.322 1.00 21.52 H new ATOM 0 HG2 LYS A 17 0.629 -16.631 -29.282 1.00 42.14 H new ATOM 0 HG3 LYS A 17 0.015 -15.030 -29.643 1.00 42.14 H new ATOM 0 HD2 LYS A 17 2.183 -14.128 -29.966 1.00 42.24 H new ATOM 0 HD3 LYS A 17 2.962 -15.435 -29.097 1.00 42.24 H new ATOM 0 HE2 LYS A 17 3.267 -16.547 -31.028 1.00 74.14 H new ATOM 0 HE3 LYS A 17 1.532 -16.638 -31.254 1.00 74.14 H new ATOM 0 HZ1 LYS A 17 2.604 -15.562 -33.124 1.00 14.22 H new ATOM 0 HZ2 LYS A 17 1.585 -14.461 -32.329 1.00 14.22 H new ATOM 0 HZ3 LYS A 17 3.266 -14.373 -32.110 1.00 14.22 H new ATOM 285 N GLY A 18 0.970 -18.122 -25.388 1.00 33.54 N ATOM 286 CA GLY A 18 1.869 -19.197 -25.015 1.00 65.24 C ATOM 287 C GLY A 18 3.279 -18.709 -24.751 1.00 22.11 C ATOM 288 O GLY A 18 4.249 -19.430 -24.988 1.00 33.02 O ATOM 0 H GLY A 18 0.204 -17.959 -24.735 1.00 33.54 H new ATOM 0 HA2 GLY A 18 1.487 -19.693 -24.123 1.00 65.24 H new ATOM 0 HA3 GLY A 18 1.889 -19.942 -25.810 1.00 65.24 H new ATOM 292 N TYR A 19 3.395 -17.480 -24.258 1.00 5.43 N ATOM 293 CA TYR A 19 4.698 -16.894 -23.965 1.00 50.44 C ATOM 294 C TYR A 19 5.367 -17.612 -22.798 1.00 42.20 C ATOM 295 O TYR A 19 4.862 -17.603 -21.677 1.00 21.24 O ATOM 296 CB TYR A 19 4.549 -15.405 -23.644 1.00 61.22 C ATOM 297 CG TYR A 19 5.572 -14.532 -24.334 1.00 4.15 C ATOM 298 CD1 TYR A 19 5.734 -14.573 -25.714 1.00 51.12 C ATOM 299 CD2 TYR A 19 6.378 -13.665 -23.607 1.00 53.23 C ATOM 300 CE1 TYR A 19 6.669 -13.778 -26.348 1.00 45.02 C ATOM 301 CE2 TYR A 19 7.315 -12.865 -24.232 1.00 51.50 C ATOM 302 CZ TYR A 19 7.456 -12.926 -25.603 1.00 42.22 C ATOM 303 OH TYR A 19 8.387 -12.131 -26.231 1.00 31.15 O ATOM 0 H TYR A 19 2.603 -16.871 -24.053 1.00 5.43 H new ATOM 0 HA TYR A 19 5.327 -17.008 -24.848 1.00 50.44 H new ATOM 0 HB2 TYR A 19 3.550 -15.078 -23.933 1.00 61.22 H new ATOM 0 HB3 TYR A 19 4.631 -15.264 -22.566 1.00 61.22 H new ATOM 0 HD1 TYR A 19 5.118 -15.238 -26.301 1.00 51.12 H new ATOM 0 HD2 TYR A 19 6.270 -13.615 -22.534 1.00 53.23 H new ATOM 0 HE1 TYR A 19 6.783 -13.824 -27.421 1.00 45.02 H new ATOM 0 HE2 TYR A 19 7.933 -12.196 -23.651 1.00 51.50 H new ATOM 0 HH TYR A 19 8.857 -11.589 -25.564 1.00 31.15 H new TER 313 TYR A 19