USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=9 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+ -128:sc= -0.19 (180deg=-1.89!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.065 USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= -0.0122 (180deg=-0.127) 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+ -156:sc= -0.104 (180deg=-0.539) USER MOD Single : A 13 MET CE :methyl -157:sc= -0.286 (180deg=-1.01) USER MOD Single : A 16 SER OG : rot 59:sc= 0.647 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 0.342 2.911 -1.881 1.00 32.21 N ATOM 2 CA GLN A 1 1.474 2.405 -2.647 1.00 63.22 C ATOM 3 C GLN A 1 1.047 1.255 -3.553 1.00 43.21 C ATOM 4 O GLN A 1 1.412 0.098 -3.345 1.00 73.11 O ATOM 5 CB GLN A 1 2.587 1.940 -1.705 1.00 54.21 C ATOM 6 CG GLN A 1 3.087 3.030 -0.772 1.00 4.42 C ATOM 7 CD GLN A 1 4.600 3.061 -0.669 1.00 4.24 C ATOM 8 OE1 GLN A 1 5.177 2.581 0.307 1.00 12.34 O ATOM 9 NE2 GLN A 1 5.250 3.629 -1.678 1.00 2.20 N ATOM 0 H1 GLN A 1 0.275 3.942 -2.001 1.00 32.21 H new ATOM 0 H2 GLN A 1 -0.534 2.465 -2.221 1.00 32.21 H new ATOM 0 H3 GLN A 1 0.476 2.687 -0.874 1.00 32.21 H new ATOM 0 HA GLN A 1 1.850 3.216 -3.271 1.00 63.22 H new ATOM 0 HB2 GLN A 1 2.222 1.103 -1.110 1.00 54.21 H new ATOM 0 HB3 GLN A 1 3.423 1.569 -2.298 1.00 54.21 H new ATOM 0 HG2 GLN A 1 2.731 3.997 -1.126 1.00 4.42 H new ATOM 0 HG3 GLN A 1 2.662 2.877 0.220 1.00 4.42 H new ATOM 0 HE21 GLN A 1 4.731 4.014 -2.467 1.00 2.20 H new ATOM 0 HE22 GLN A 1 6.269 3.680 -1.664 1.00 2.20 H new ATOM 18 N PRO A 2 0.256 1.579 -4.587 1.00 61.24 N ATOM 19 CA PRO A 2 -0.238 0.588 -5.548 1.00 51.33 C ATOM 20 C PRO A 2 0.871 0.044 -6.442 1.00 74.54 C ATOM 21 O PRO A 2 1.815 0.759 -6.780 1.00 71.35 O ATOM 22 CB PRO A 2 -1.257 1.374 -6.377 1.00 54.04 C ATOM 23 CG PRO A 2 -0.818 2.794 -6.269 1.00 61.13 C ATOM 24 CD PRO A 2 -0.219 2.939 -4.897 1.00 11.23 C ATOM 0 HA PRO A 2 -0.657 -0.287 -5.051 1.00 51.33 H new ATOM 0 HB2 PRO A 2 -1.265 1.040 -7.415 1.00 54.04 H new ATOM 0 HB3 PRO A 2 -2.268 1.242 -5.991 1.00 54.04 H new ATOM 0 HG2 PRO A 2 -0.088 3.037 -7.041 1.00 61.13 H new ATOM 0 HG3 PRO A 2 -1.660 3.474 -6.401 1.00 61.13 H new ATOM 0 HD2 PRO A 2 0.597 3.661 -4.889 1.00 11.23 H new ATOM 0 HD3 PRO A 2 -0.956 3.283 -4.171 1.00 11.23 H new ATOM 32 N PHE A 3 0.751 -1.223 -6.822 1.00 62.31 N ATOM 33 CA PHE A 3 1.744 -1.863 -7.676 1.00 51.12 C ATOM 34 C PHE A 3 1.357 -3.309 -7.973 1.00 70.15 C ATOM 35 O PHE A 3 1.607 -3.820 -9.066 1.00 13.54 O ATOM 36 CB PHE A 3 3.123 -1.818 -7.015 1.00 44.04 C ATOM 37 CG PHE A 3 4.235 -1.483 -7.967 1.00 70.53 C ATOM 38 CD1 PHE A 3 4.496 -0.168 -8.315 1.00 73.23 C ATOM 39 CD2 PHE A 3 5.020 -2.485 -8.514 1.00 23.23 C ATOM 40 CE1 PHE A 3 5.517 0.142 -9.192 1.00 12.44 C ATOM 41 CE2 PHE A 3 6.045 -2.181 -9.391 1.00 35.24 C ATOM 42 CZ PHE A 3 6.294 -0.866 -9.729 1.00 12.31 C ATOM 0 H PHE A 3 -0.025 -1.828 -6.552 1.00 62.31 H new ATOM 0 HA PHE A 3 1.782 -1.315 -8.618 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.108 -1.080 -6.213 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.328 -2.785 -6.555 1.00 44.04 H new ATOM 0 HD1 PHE A 3 3.894 0.624 -7.896 1.00 73.23 H new ATOM 0 HD2 PHE A 3 4.829 -3.515 -8.252 1.00 23.23 H new ATOM 0 HE1 PHE A 3 5.708 1.171 -9.458 1.00 12.44 H new ATOM 0 HE2 PHE A 3 6.650 -2.971 -9.811 1.00 35.24 H new ATOM 0 HZ PHE A 3 7.095 -0.626 -10.412 1.00 12.31 H new ATOM 52 N THR A 4 0.746 -3.964 -6.992 1.00 21.32 N ATOM 53 CA THR A 4 0.325 -5.350 -7.146 1.00 32.22 C ATOM 54 C THR A 4 -0.922 -5.455 -8.017 1.00 1.21 C ATOM 55 O THR A 4 -1.124 -6.447 -8.717 1.00 75.11 O ATOM 56 CB THR A 4 0.039 -6.006 -5.780 1.00 21.43 C ATOM 57 OG1 THR A 4 0.526 -5.170 -4.725 1.00 52.55 O ATOM 58 CG2 THR A 4 0.693 -7.376 -5.691 1.00 53.31 C ATOM 0 H THR A 4 0.532 -3.557 -6.082 1.00 21.32 H new ATOM 0 HA THR A 4 1.148 -5.877 -7.630 1.00 32.22 H new ATOM 0 HB THR A 4 -1.039 -6.128 -5.678 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.339 -5.592 -3.860 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.478 -7.820 -4.719 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.299 -8.019 -6.478 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.771 -7.273 -5.812 1.00 53.31 H new ATOM 66 N LYS A 5 -1.758 -4.422 -7.969 1.00 62.41 N ATOM 67 CA LYS A 5 -2.986 -4.395 -8.755 1.00 33.02 C ATOM 68 C LYS A 5 -2.683 -4.554 -10.243 1.00 41.21 C ATOM 69 O LYS A 5 -3.532 -5.000 -11.013 1.00 31.14 O ATOM 70 CB LYS A 5 -3.741 -3.086 -8.515 1.00 65.11 C ATOM 71 CG LYS A 5 -5.096 -3.278 -7.855 1.00 51.22 C ATOM 72 CD LYS A 5 -5.684 -1.955 -7.395 1.00 52.44 C ATOM 73 CE LYS A 5 -7.063 -2.141 -6.782 1.00 60.43 C ATOM 74 NZ LYS A 5 -7.017 -2.985 -5.556 1.00 61.31 N ATOM 0 H LYS A 5 -1.607 -3.593 -7.394 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.610 -5.231 -8.437 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.131 -2.434 -7.890 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.879 -2.576 -9.468 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -5.779 -3.756 -8.557 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -4.994 -3.948 -7.002 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -5.019 -1.495 -6.664 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -5.750 -1.271 -8.241 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -7.485 -1.167 -6.536 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -7.727 -2.601 -7.514 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -7.933 -2.936 -5.066 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -6.818 -3.971 -5.821 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -6.268 -2.638 -4.924 1.00 61.31 H new ATOM 88 N GLY A 6 -1.468 -4.187 -10.637 1.00 50.13 N ATOM 89 CA GLY A 6 -1.076 -4.298 -12.029 1.00 2.31 C ATOM 90 C GLY A 6 -0.669 -5.708 -12.407 1.00 61.42 C ATOM 91 O GLY A 6 -0.657 -6.064 -13.585 1.00 62.13 O ATOM 0 H GLY A 6 -0.748 -3.815 -10.017 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.904 -3.980 -12.663 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.246 -3.619 -12.225 1.00 2.31 H new ATOM 95 N ALA A 7 -0.335 -6.514 -11.404 1.00 53.24 N ATOM 96 CA ALA A 7 0.072 -7.895 -11.637 1.00 11.20 C ATOM 97 C ALA A 7 -1.102 -8.741 -12.116 1.00 24.22 C ATOM 98 O ALA A 7 -0.917 -9.852 -12.616 1.00 25.33 O ATOM 99 CB ALA A 7 0.671 -8.489 -10.370 1.00 30.24 C ATOM 0 H ALA A 7 -0.338 -6.235 -10.423 1.00 53.24 H new ATOM 0 HA ALA A 7 0.830 -7.897 -12.420 1.00 11.20 H new ATOM 0 HB1 ALA A 7 0.971 -9.520 -10.558 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.543 -7.906 -10.072 1.00 30.24 H new ATOM 0 HB3 ALA A 7 -0.071 -8.466 -9.572 1.00 30.24 H new ATOM 105 N TYR A 8 -2.310 -8.210 -11.963 1.00 71.23 N ATOM 106 CA TYR A 8 -3.515 -8.919 -12.378 1.00 15.13 C ATOM 107 C TYR A 8 -3.596 -9.012 -13.899 1.00 20.35 C ATOM 108 O TYR A 8 -4.014 -10.032 -14.448 1.00 43.20 O ATOM 109 CB TYR A 8 -4.758 -8.215 -11.832 1.00 23.20 C ATOM 110 CG TYR A 8 -5.943 -9.136 -11.650 1.00 53.02 C ATOM 111 CD1 TYR A 8 -5.986 -10.047 -10.602 1.00 31.21 C ATOM 112 CD2 TYR A 8 -7.022 -9.094 -12.525 1.00 12.40 C ATOM 113 CE1 TYR A 8 -7.067 -10.890 -10.432 1.00 64.33 C ATOM 114 CE2 TYR A 8 -8.108 -9.933 -12.362 1.00 62.35 C ATOM 115 CZ TYR A 8 -8.125 -10.829 -11.314 1.00 65.45 C ATOM 116 OH TYR A 8 -9.204 -11.667 -11.147 1.00 23.14 O ATOM 0 H TYR A 8 -2.481 -7.291 -11.555 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.470 -9.930 -11.973 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.514 -7.756 -10.874 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.036 -7.408 -12.510 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -5.160 -10.097 -9.908 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -7.012 -8.393 -13.347 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -7.083 -11.593 -9.612 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -8.938 -9.887 -13.051 1.00 62.35 H new ATOM 0 HH TYR A 8 -9.863 -11.496 -11.852 1.00 23.14 H new ATOM 126 N TYR A 9 -3.192 -7.941 -14.572 1.00 63.15 N ATOM 127 CA TYR A 9 -3.219 -7.899 -16.030 1.00 20.21 C ATOM 128 C TYR A 9 -2.194 -8.861 -16.622 1.00 55.31 C ATOM 129 O TYR A 9 -2.541 -9.757 -17.393 1.00 4.14 O ATOM 130 CB TYR A 9 -2.947 -6.478 -16.525 1.00 1.25 C ATOM 131 CG TYR A 9 -4.043 -5.923 -17.406 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.211 -5.408 -16.855 1.00 33.40 C ATOM 133 CD2 TYR A 9 -3.912 -5.914 -18.789 1.00 4.02 C ATOM 134 CE1 TYR A 9 -6.215 -4.901 -17.655 1.00 11.44 C ATOM 135 CE2 TYR A 9 -4.913 -5.407 -19.597 1.00 45.20 C ATOM 136 CZ TYR A 9 -6.061 -4.902 -19.025 1.00 12.14 C ATOM 137 OH TYR A 9 -7.060 -4.398 -19.827 1.00 33.34 O ATOM 0 H TYR A 9 -2.842 -7.090 -14.132 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.211 -8.207 -16.359 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -2.817 -5.821 -15.665 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.008 -6.469 -17.078 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.335 -5.405 -15.782 1.00 33.40 H new ATOM 0 HD2 TYR A 9 -3.014 -6.309 -19.240 1.00 4.02 H new ATOM 0 HE1 TYR A 9 -7.116 -4.506 -17.210 1.00 11.44 H new ATOM 0 HE2 TYR A 9 -4.796 -5.407 -20.671 1.00 45.20 H new ATOM 0 HH TYR A 9 -6.793 -4.472 -20.767 1.00 33.34 H new ATOM 147 N ILE A 10 -0.932 -8.671 -16.254 1.00 31.53 N ATOM 148 CA ILE A 10 0.143 -9.523 -16.746 1.00 3.43 C ATOM 149 C ILE A 10 -0.131 -10.990 -16.436 1.00 43.22 C ATOM 150 O ILE A 10 0.352 -11.884 -17.132 1.00 14.43 O ATOM 151 CB ILE A 10 1.500 -9.127 -16.136 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.821 -7.664 -16.456 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.602 -10.040 -16.651 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.642 -6.734 -15.277 1.00 51.15 C ATOM 0 H ILE A 10 -0.629 -7.935 -15.617 1.00 31.53 H new ATOM 0 HA ILE A 10 0.185 -9.384 -17.826 1.00 3.43 H new ATOM 0 HB ILE A 10 1.439 -9.239 -15.053 1.00 64.14 H new ATOM 0 HG12 ILE A 10 2.850 -7.595 -16.810 1.00 10.30 H new ATOM 0 HG13 ILE A 10 1.180 -7.330 -17.272 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.554 -9.746 -16.210 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.378 -11.071 -16.377 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.665 -9.959 -17.736 1.00 32.15 H new ATOM 0 HD11 ILE A 10 1.887 -5.715 -15.577 1.00 51.15 H new ATOM 0 HD12 ILE A 10 0.607 -6.773 -14.936 1.00 51.15 H new ATOM 0 HD13 ILE A 10 2.303 -7.042 -14.467 1.00 51.15 H new ATOM 166 N GLY A 11 -0.912 -11.232 -15.388 1.00 62.32 N ATOM 167 CA GLY A 11 -1.240 -12.592 -15.005 1.00 53.25 C ATOM 168 C GLY A 11 -1.820 -13.395 -16.153 1.00 12.11 C ATOM 169 O GLY A 11 -1.710 -14.620 -16.182 1.00 72.43 O ATOM 0 H GLY A 11 -1.324 -10.510 -14.797 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.343 -13.088 -14.636 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -1.955 -12.572 -14.182 1.00 53.25 H new ATOM 173 N LYS A 12 -2.442 -12.702 -17.101 1.00 74.23 N ATOM 174 CA LYS A 12 -3.042 -13.357 -18.257 1.00 24.32 C ATOM 175 C LYS A 12 -2.186 -13.155 -19.503 1.00 75.11 C ATOM 176 O LYS A 12 -2.217 -13.968 -20.426 1.00 14.25 O ATOM 177 CB LYS A 12 -4.452 -12.813 -18.501 1.00 44.33 C ATOM 178 CG LYS A 12 -5.346 -13.765 -19.277 1.00 13.23 C ATOM 179 CD LYS A 12 -6.124 -13.041 -20.364 1.00 41.20 C ATOM 180 CE LYS A 12 -7.386 -12.397 -19.811 1.00 33.31 C ATOM 181 NZ LYS A 12 -8.363 -13.413 -19.330 1.00 11.22 N ATOM 0 H LYS A 12 -2.544 -11.687 -17.091 1.00 74.23 H new ATOM 0 HA LYS A 12 -3.101 -14.425 -18.048 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.918 -12.592 -17.541 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.380 -11.871 -19.045 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -4.739 -14.551 -19.726 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -6.042 -14.251 -18.593 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -5.493 -12.277 -20.817 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.389 -13.745 -21.153 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -7.123 -11.729 -18.991 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -7.850 -11.785 -20.584 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -9.321 -13.008 -19.346 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -8.329 -14.248 -19.950 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -8.122 -13.694 -18.358 1.00 11.22 H new ATOM 195 N MET A 13 -1.423 -12.067 -19.520 1.00 60.11 N ATOM 196 CA MET A 13 -0.555 -11.761 -20.652 1.00 60.24 C ATOM 197 C MET A 13 0.428 -12.899 -20.907 1.00 53.03 C ATOM 198 O MET A 13 0.937 -13.056 -22.017 1.00 63.22 O ATOM 199 CB MET A 13 0.208 -10.459 -20.400 1.00 74.44 C ATOM 200 CG MET A 13 -0.676 -9.223 -20.423 1.00 1.22 C ATOM 201 SD MET A 13 -1.381 -8.903 -22.052 1.00 71.11 S ATOM 202 CE MET A 13 0.106 -8.792 -23.048 1.00 21.51 C ATOM 0 H MET A 13 -1.388 -11.383 -18.764 1.00 60.11 H new ATOM 0 HA MET A 13 -1.182 -11.641 -21.536 1.00 60.24 H new ATOM 0 HB2 MET A 13 0.707 -10.521 -19.433 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.988 -10.352 -21.154 1.00 74.44 H new ATOM 0 HG2 MET A 13 -1.483 -9.344 -19.700 1.00 1.22 H new ATOM 0 HG3 MET A 13 -0.093 -8.358 -20.108 1.00 1.22 H new ATOM 0 HE1 MET A 13 -0.102 -8.215 -23.949 1.00 21.51 H new ATOM 0 HE2 MET A 13 0.892 -8.300 -22.475 1.00 21.51 H new ATOM 0 HE3 MET A 13 0.433 -9.794 -23.326 1.00 21.51 H new ATOM 212 N VAL A 14 0.690 -13.691 -19.872 1.00 72.34 N ATOM 213 CA VAL A 14 1.612 -14.816 -19.985 1.00 33.21 C ATOM 214 C VAL A 14 0.927 -16.028 -20.605 1.00 63.13 C ATOM 215 O VAL A 14 1.579 -16.883 -21.203 1.00 3.11 O ATOM 216 CB VAL A 14 2.186 -15.210 -18.611 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.195 -16.339 -18.758 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.819 -14.005 -17.932 1.00 4.53 C ATOM 0 H VAL A 14 0.277 -13.575 -18.946 1.00 72.34 H new ATOM 0 HA VAL A 14 2.428 -14.494 -20.632 1.00 33.21 H new ATOM 0 HB VAL A 14 1.368 -15.564 -17.983 1.00 72.13 H new ATOM 0 HG11 VAL A 14 3.590 -16.604 -17.777 1.00 63.04 H new ATOM 0 HG12 VAL A 14 2.707 -17.208 -19.200 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.012 -16.015 -19.403 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.219 -14.302 -16.963 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.626 -13.619 -18.555 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.066 -13.229 -17.791 1.00 4.53 H new ATOM 228 N TRP A 15 -0.392 -16.096 -20.456 1.00 42.45 N ATOM 229 CA TRP A 15 -1.167 -17.203 -21.002 1.00 64.41 C ATOM 230 C TRP A 15 -2.174 -16.707 -22.033 1.00 32.30 C ATOM 231 O TRP A 15 -3.201 -17.345 -22.267 1.00 62.43 O ATOM 232 CB TRP A 15 -1.890 -17.948 -19.880 1.00 74.11 C ATOM 233 CG TRP A 15 -1.517 -19.397 -19.790 1.00 51.52 C ATOM 234 CD1 TRP A 15 -1.104 -20.069 -18.675 1.00 65.02 C ATOM 235 CD2 TRP A 15 -1.522 -20.351 -20.857 1.00 65.11 C ATOM 236 NE1 TRP A 15 -0.850 -21.383 -18.986 1.00 75.31 N ATOM 237 CE2 TRP A 15 -1.100 -21.581 -20.318 1.00 0.32 C ATOM 238 CE3 TRP A 15 -1.843 -20.286 -22.216 1.00 24.13 C ATOM 239 CZ2 TRP A 15 -0.992 -22.734 -21.091 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -1.735 -21.431 -22.981 1.00 53.24 C ATOM 241 CH2 TRP A 15 -1.312 -22.642 -22.418 1.00 44.30 C ATOM 0 H TRP A 15 -0.946 -15.397 -19.961 1.00 42.45 H new ATOM 0 HA TRP A 15 -0.478 -17.887 -21.497 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.667 -17.463 -18.930 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -2.966 -17.866 -20.034 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -0.993 -19.632 -17.694 1.00 65.02 H new ATOM 0 HE1 TRP A 15 -0.528 -22.095 -18.331 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -2.170 -19.357 -22.660 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 -0.667 -23.669 -20.658 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -1.981 -21.392 -24.032 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -1.237 -23.519 -23.043 1.00 44.30 H new ATOM 252 N SER A 16 -1.874 -15.568 -22.647 1.00 11.55 N ATOM 253 CA SER A 16 -2.757 -14.984 -23.652 1.00 14.30 C ATOM 254 C SER A 16 -2.492 -15.594 -25.025 1.00 5.45 C ATOM 255 O SER A 16 -3.214 -15.325 -25.985 1.00 25.43 O ATOM 256 CB SER A 16 -2.568 -13.468 -23.708 1.00 41.04 C ATOM 257 OG SER A 16 -3.417 -12.813 -22.782 1.00 53.13 O ATOM 0 H SER A 16 -1.026 -15.030 -22.467 1.00 11.55 H new ATOM 0 HA SER A 16 -3.787 -15.203 -23.369 1.00 14.30 H new ATOM 0 HB2 SER A 16 -1.529 -13.220 -23.492 1.00 41.04 H new ATOM 0 HB3 SER A 16 -2.778 -13.109 -24.716 1.00 41.04 H new ATOM 0 HG SER A 16 -3.226 -13.137 -21.877 1.00 53.13 H new ATOM 263 N LYS A 17 -1.454 -16.417 -25.110 1.00 72.11 N ATOM 264 CA LYS A 17 -1.092 -17.066 -26.365 1.00 3.41 C ATOM 265 C LYS A 17 -0.003 -18.111 -26.144 1.00 55.31 C ATOM 266 O LYS A 17 0.877 -18.291 -26.984 1.00 22.43 O ATOM 267 CB LYS A 17 -0.619 -16.028 -27.384 1.00 21.52 C ATOM 268 CG LYS A 17 -1.136 -16.275 -28.791 1.00 42.14 C ATOM 269 CD LYS A 17 -0.212 -15.678 -29.838 1.00 42.24 C ATOM 270 CE LYS A 17 -0.985 -14.867 -30.868 1.00 74.14 C ATOM 271 NZ LYS A 17 -0.175 -14.605 -32.089 1.00 14.22 N ATOM 0 H LYS A 17 -0.847 -16.651 -24.324 1.00 72.11 H new ATOM 0 HA LYS A 17 -1.979 -17.568 -26.753 1.00 3.41 H new ATOM 0 HB2 LYS A 17 -0.939 -15.039 -27.057 1.00 21.52 H new ATOM 0 HB3 LYS A 17 0.471 -16.020 -27.403 1.00 21.52 H new ATOM 0 HG2 LYS A 17 -1.234 -17.347 -28.960 1.00 42.14 H new ATOM 0 HG3 LYS A 17 -2.132 -15.843 -28.895 1.00 42.14 H new ATOM 0 HD2 LYS A 17 0.527 -15.041 -29.352 1.00 42.24 H new ATOM 0 HD3 LYS A 17 0.336 -16.476 -30.339 1.00 42.24 H new ATOM 0 HE2 LYS A 17 -1.894 -15.402 -31.143 1.00 74.14 H new ATOM 0 HE3 LYS A 17 -1.294 -13.919 -30.427 1.00 74.14 H new ATOM 0 HZ1 LYS A 17 -0.737 -14.050 -32.766 1.00 14.22 H new ATOM 0 HZ2 LYS A 17 0.680 -14.073 -31.831 1.00 14.22 H new ATOM 0 HZ3 LYS A 17 0.098 -15.509 -32.525 1.00 14.22 H new ATOM 285 N GLY A 18 -0.069 -18.797 -25.008 1.00 33.54 N ATOM 286 CA GLY A 18 0.917 -19.816 -24.697 1.00 65.24 C ATOM 287 C GLY A 18 2.310 -19.241 -24.528 1.00 22.11 C ATOM 288 O GLY A 18 3.302 -19.960 -24.639 1.00 33.02 O ATOM 0 H GLY A 18 -0.788 -18.666 -24.297 1.00 33.54 H new ATOM 0 HA2 GLY A 18 0.626 -20.331 -23.782 1.00 65.24 H new ATOM 0 HA3 GLY A 18 0.929 -20.561 -25.492 1.00 65.24 H new ATOM 292 N TYR A 19 2.383 -17.943 -24.259 1.00 5.43 N ATOM 293 CA TYR A 19 3.665 -17.271 -24.078 1.00 50.44 C ATOM 294 C TYR A 19 3.471 -15.877 -23.489 1.00 42.20 C ATOM 295 O TYR A 19 3.747 -15.645 -22.313 1.00 21.24 O ATOM 296 CB TYR A 19 4.407 -17.175 -25.412 1.00 61.22 C ATOM 297 CG TYR A 19 5.861 -16.784 -25.270 1.00 4.15 C ATOM 298 CD1 TYR A 19 6.818 -17.720 -24.898 1.00 51.12 C ATOM 299 CD2 TYR A 19 6.277 -15.481 -25.507 1.00 53.23 C ATOM 300 CE1 TYR A 19 8.147 -17.370 -24.765 1.00 45.02 C ATOM 301 CE2 TYR A 19 7.605 -15.120 -25.379 1.00 51.50 C ATOM 302 CZ TYR A 19 8.536 -16.068 -25.008 1.00 42.22 C ATOM 303 OH TYR A 19 9.860 -15.714 -24.878 1.00 31.15 O ATOM 0 H TYR A 19 1.570 -17.335 -24.161 1.00 5.43 H new ATOM 0 HA TYR A 19 4.260 -17.860 -23.381 1.00 50.44 H new ATOM 0 HB2 TYR A 19 4.346 -18.136 -25.922 1.00 61.22 H new ATOM 0 HB3 TYR A 19 3.904 -16.445 -26.046 1.00 61.22 H new ATOM 0 HD1 TYR A 19 6.517 -18.740 -24.709 1.00 51.12 H new ATOM 0 HD2 TYR A 19 5.550 -14.736 -25.796 1.00 53.23 H new ATOM 0 HE1 TYR A 19 8.877 -18.110 -24.473 1.00 45.02 H new ATOM 0 HE2 TYR A 19 7.912 -14.102 -25.568 1.00 51.50 H new ATOM 0 HH TYR A 19 9.966 -14.762 -25.086 1.00 31.15 H new TER 313 TYR A 19