USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 158 hydrogens (13 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 GLY N :NH3+ 174:sc= 0 (180deg=-0.0287) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.457 0.114 -3.282 1.00 73.35 N ATOM 2 CA GLY A 1 -2.677 1.395 -2.637 1.00 62.20 C ATOM 3 C GLY A 1 -2.039 2.542 -3.394 1.00 42.53 C ATOM 4 O GLY A 1 -1.339 3.370 -2.808 1.00 53.15 O ATOM 0 H1 GLY A 1 -2.824 -0.647 -2.676 1.00 73.35 H new ATOM 0 H2 GLY A 1 -2.951 0.097 -4.197 1.00 73.35 H new ATOM 0 H3 GLY A 1 -1.438 -0.027 -3.436 1.00 73.35 H new ATOM 0 HA2 GLY A 1 -3.748 1.574 -2.548 1.00 62.20 H new ATOM 0 HA3 GLY A 1 -2.274 1.363 -1.625 1.00 62.20 H new ATOM 8 N LEU A 2 -2.278 2.593 -4.700 1.00 63.10 N ATOM 9 CA LEU A 2 -1.720 3.647 -5.540 1.00 3.22 C ATOM 10 C LEU A 2 -2.614 4.883 -5.528 1.00 62.03 C ATOM 11 O LEU A 2 -2.215 5.955 -5.985 1.00 74.42 O ATOM 12 CB LEU A 2 -1.543 3.145 -6.974 1.00 33.43 C ATOM 13 CG LEU A 2 -0.894 1.769 -7.128 1.00 23.14 C ATOM 14 CD1 LEU A 2 -1.954 0.679 -7.162 1.00 23.14 C ATOM 15 CD2 LEU A 2 -0.037 1.721 -8.384 1.00 43.42 C ATOM 0 H LEU A 2 -2.855 1.916 -5.200 1.00 63.10 H new ATOM 0 HA LEU A 2 -0.746 3.922 -5.136 1.00 3.22 H new ATOM 0 HB2 LEU A 2 -2.522 3.118 -7.452 1.00 33.43 H new ATOM 0 HB3 LEU A 2 -0.942 3.871 -7.520 1.00 33.43 H new ATOM 0 HG LEU A 2 -0.250 1.594 -6.266 1.00 23.14 H new ATOM 0 HD11 LEU A 2 -1.473 -0.293 -7.272 1.00 23.14 H new ATOM 0 HD12 LEU A 2 -2.525 0.698 -6.234 1.00 23.14 H new ATOM 0 HD13 LEU A 2 -2.624 0.850 -8.004 1.00 23.14 H new ATOM 0 HD21 LEU A 2 0.417 0.734 -8.477 1.00 43.42 H new ATOM 0 HD22 LEU A 2 -0.659 1.918 -9.257 1.00 43.42 H new ATOM 0 HD23 LEU A 2 0.746 2.476 -8.319 1.00 43.42 H new ATOM 27 N PHE A 3 -3.824 4.727 -5.001 1.00 64.33 N ATOM 28 CA PHE A 3 -4.774 5.830 -4.929 1.00 13.12 C ATOM 29 C PHE A 3 -4.154 7.038 -4.233 1.00 64.10 C ATOM 30 O PHE A 3 -4.536 8.179 -4.487 1.00 52.24 O ATOM 31 CB PHE A 3 -6.039 5.394 -4.186 1.00 61.32 C ATOM 32 CG PHE A 3 -7.153 4.966 -5.099 1.00 4.11 C ATOM 33 CD1 PHE A 3 -6.903 4.127 -6.173 1.00 4.12 C ATOM 34 CD2 PHE A 3 -8.449 5.404 -4.883 1.00 75.31 C ATOM 35 CE1 PHE A 3 -7.925 3.731 -7.014 1.00 52.44 C ATOM 36 CE2 PHE A 3 -9.476 5.011 -5.721 1.00 10.10 C ATOM 37 CZ PHE A 3 -9.213 4.175 -6.789 1.00 34.04 C ATOM 0 H PHE A 3 -4.169 3.847 -4.618 1.00 64.33 H new ATOM 0 HA PHE A 3 -5.038 6.115 -5.947 1.00 13.12 H new ATOM 0 HB2 PHE A 3 -5.792 4.570 -3.517 1.00 61.32 H new ATOM 0 HB3 PHE A 3 -6.387 6.218 -3.563 1.00 61.32 H new ATOM 0 HD1 PHE A 3 -5.897 3.778 -6.355 1.00 4.12 H new ATOM 0 HD2 PHE A 3 -8.660 6.060 -4.051 1.00 75.31 H new ATOM 0 HE1 PHE A 3 -7.717 3.075 -7.846 1.00 52.44 H new ATOM 0 HE2 PHE A 3 -10.483 5.357 -5.541 1.00 10.10 H new ATOM 0 HZ PHE A 3 -10.013 3.869 -7.447 1.00 34.04 H new ATOM 47 N GLY A 4 -3.193 6.777 -3.352 1.00 25.20 N ATOM 48 CA GLY A 4 -2.534 7.851 -2.632 1.00 53.20 C ATOM 49 C GLY A 4 -1.259 8.309 -3.312 1.00 53.02 C ATOM 50 O GLY A 4 -0.732 9.378 -3.004 1.00 22.20 O ATOM 0 H GLY A 4 -2.859 5.841 -3.124 1.00 25.20 H new ATOM 0 HA2 GLY A 4 -3.217 8.696 -2.541 1.00 53.20 H new ATOM 0 HA3 GLY A 4 -2.303 7.518 -1.620 1.00 53.20 H new ATOM 54 N VAL A 5 -0.761 7.498 -4.240 1.00 30.42 N ATOM 55 CA VAL A 5 0.461 7.825 -4.965 1.00 73.22 C ATOM 56 C VAL A 5 0.152 8.607 -6.237 1.00 30.11 C ATOM 57 O VAL A 5 0.763 9.642 -6.506 1.00 13.32 O ATOM 58 CB VAL A 5 1.251 6.555 -5.335 1.00 54.44 C ATOM 59 CG1 VAL A 5 2.612 6.921 -5.907 1.00 10.12 C ATOM 60 CG2 VAL A 5 1.398 5.648 -4.123 1.00 62.15 C ATOM 0 H VAL A 5 -1.185 6.610 -4.507 1.00 30.42 H new ATOM 0 HA VAL A 5 1.068 8.441 -4.301 1.00 73.22 H new ATOM 0 HB VAL A 5 0.697 6.012 -6.101 1.00 54.44 H new ATOM 0 HG11 VAL A 5 3.156 6.012 -6.163 1.00 10.12 H new ATOM 0 HG12 VAL A 5 2.479 7.528 -6.802 1.00 10.12 H new ATOM 0 HG13 VAL A 5 3.178 7.486 -5.166 1.00 10.12 H new ATOM 0 HG21 VAL A 5 1.958 4.756 -4.402 1.00 62.15 H new ATOM 0 HG22 VAL A 5 1.930 6.179 -3.334 1.00 62.15 H new ATOM 0 HG23 VAL A 5 0.411 5.359 -3.763 1.00 62.15 H new ATOM 70 N LEU A 6 -0.800 8.106 -7.016 1.00 41.04 N ATOM 71 CA LEU A 6 -1.191 8.758 -8.261 1.00 54.22 C ATOM 72 C LEU A 6 -1.852 10.105 -7.986 1.00 2.20 C ATOM 73 O LEU A 6 -1.523 11.109 -8.616 1.00 44.44 O ATOM 74 CB LEU A 6 -2.146 7.861 -9.052 1.00 2.34 C ATOM 75 CG LEU A 6 -1.578 7.234 -10.325 1.00 43.43 C ATOM 76 CD1 LEU A 6 -1.324 8.302 -11.378 1.00 60.13 C ATOM 77 CD2 LEU A 6 -0.298 6.470 -10.019 1.00 0.33 C ATOM 0 H LEU A 6 -1.315 7.251 -6.808 1.00 41.04 H new ATOM 0 HA LEU A 6 -0.290 8.929 -8.851 1.00 54.22 H new ATOM 0 HB2 LEU A 6 -2.486 7.059 -8.397 1.00 2.34 H new ATOM 0 HB3 LEU A 6 -3.025 8.447 -9.321 1.00 2.34 H new ATOM 0 HG LEU A 6 -2.312 6.531 -10.719 1.00 43.43 H new ATOM 0 HD11 LEU A 6 -0.920 7.837 -12.277 1.00 60.13 H new ATOM 0 HD12 LEU A 6 -2.260 8.805 -11.619 1.00 60.13 H new ATOM 0 HD13 LEU A 6 -0.610 9.030 -10.993 1.00 60.13 H new ATOM 0 HD21 LEU A 6 0.092 6.031 -10.937 1.00 0.33 H new ATOM 0 HD22 LEU A 6 0.442 7.152 -9.601 1.00 0.33 H new ATOM 0 HD23 LEU A 6 -0.510 5.679 -9.300 1.00 0.33 H new ATOM 89 N ALA A 7 -2.784 10.119 -7.039 1.00 30.22 N ATOM 90 CA ALA A 7 -3.488 11.343 -6.677 1.00 4.01 C ATOM 91 C ALA A 7 -2.507 12.468 -6.363 1.00 23.40 C ATOM 92 O ALA A 7 -2.775 13.636 -6.643 1.00 11.11 O ATOM 93 CB ALA A 7 -4.405 11.093 -5.489 1.00 2.10 C ATOM 0 H ALA A 7 -3.069 9.296 -6.508 1.00 30.22 H new ATOM 0 HA ALA A 7 -4.093 11.651 -7.530 1.00 4.01 H new ATOM 0 HB1 ALA A 7 -4.924 12.016 -5.230 1.00 2.10 H new ATOM 0 HB2 ALA A 7 -5.135 10.326 -5.748 1.00 2.10 H new ATOM 0 HB3 ALA A 7 -3.814 10.758 -4.637 1.00 2.10 H new ATOM 99 N LYS A 8 -1.369 12.108 -5.779 1.00 64.21 N ATOM 100 CA LYS A 8 -0.346 13.086 -5.427 1.00 32.11 C ATOM 101 C LYS A 8 0.174 13.801 -6.670 1.00 31.21 C ATOM 102 O LYS A 8 0.391 15.013 -6.656 1.00 60.42 O ATOM 103 CB LYS A 8 0.812 12.403 -4.696 1.00 60.02 C ATOM 104 CG LYS A 8 0.909 12.777 -3.227 1.00 62.32 C ATOM 105 CD LYS A 8 1.739 14.033 -3.025 1.00 50.52 C ATOM 106 CE LYS A 8 2.038 14.273 -1.553 1.00 51.43 C ATOM 107 NZ LYS A 8 3.454 14.677 -1.334 1.00 3.33 N ATOM 0 H LYS A 8 -1.132 11.145 -5.539 1.00 64.21 H new ATOM 0 HA LYS A 8 -0.798 13.826 -4.767 1.00 32.11 H new ATOM 0 HB2 LYS A 8 0.697 11.322 -4.780 1.00 60.02 H new ATOM 0 HB3 LYS A 8 1.747 12.664 -5.191 1.00 60.02 H new ATOM 0 HG2 LYS A 8 -0.092 12.932 -2.823 1.00 62.32 H new ATOM 0 HG3 LYS A 8 1.353 11.953 -2.669 1.00 62.32 H new ATOM 0 HD2 LYS A 8 2.674 13.945 -3.578 1.00 50.52 H new ATOM 0 HD3 LYS A 8 1.207 14.892 -3.434 1.00 50.52 H new ATOM 0 HE2 LYS A 8 1.375 15.049 -1.170 1.00 51.43 H new ATOM 0 HE3 LYS A 8 1.827 13.366 -0.987 1.00 51.43 H new ATOM 0 HZ1 LYS A 8 3.618 14.831 -0.319 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 4.086 13.926 -1.677 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 3.648 15.557 -1.854 1.00 3.33 H new ATOM 121 N VAL A 9 0.371 13.043 -7.744 1.00 53.12 N ATOM 122 CA VAL A 9 0.863 13.605 -8.996 1.00 72.14 C ATOM 123 C VAL A 9 -0.262 14.276 -9.777 1.00 3.10 C ATOM 124 O VAL A 9 -0.034 15.238 -10.510 1.00 30.01 O ATOM 125 CB VAL A 9 1.512 12.523 -9.880 1.00 51.31 C ATOM 126 CG1 VAL A 9 2.105 13.144 -11.135 1.00 42.45 C ATOM 127 CG2 VAL A 9 2.573 11.763 -9.099 1.00 10.54 C ATOM 0 H VAL A 9 0.197 12.038 -7.772 1.00 53.12 H new ATOM 0 HA VAL A 9 1.615 14.350 -8.735 1.00 72.14 H new ATOM 0 HB VAL A 9 0.740 11.815 -10.183 1.00 51.31 H new ATOM 0 HG11 VAL A 9 2.559 12.365 -11.747 1.00 42.45 H new ATOM 0 HG12 VAL A 9 1.317 13.639 -11.703 1.00 42.45 H new ATOM 0 HG13 VAL A 9 2.864 13.874 -10.856 1.00 42.45 H new ATOM 0 HG21 VAL A 9 3.021 11.003 -9.739 1.00 10.54 H new ATOM 0 HG22 VAL A 9 3.345 12.456 -8.764 1.00 10.54 H new ATOM 0 HG23 VAL A 9 2.115 11.285 -8.233 1.00 10.54 H new ATOM 137 N ALA A 10 -1.476 13.762 -9.614 1.00 54.10 N ATOM 138 CA ALA A 10 -2.638 14.313 -10.301 1.00 44.24 C ATOM 139 C ALA A 10 -2.974 15.706 -9.780 1.00 51.22 C ATOM 140 O ALA A 10 -3.669 16.476 -10.443 1.00 20.02 O ATOM 141 CB ALA A 10 -3.833 13.386 -10.144 1.00 74.32 C ATOM 0 H ALA A 10 -1.681 12.964 -9.012 1.00 54.10 H new ATOM 0 HA ALA A 10 -2.396 14.399 -11.360 1.00 44.24 H new ATOM 0 HB1 ALA A 10 -4.693 13.810 -10.662 1.00 74.32 H new ATOM 0 HB2 ALA A 10 -3.596 12.412 -10.571 1.00 74.32 H new ATOM 0 HB3 ALA A 10 -4.067 13.271 -9.086 1.00 74.32 H new ATOM 147 N ALA A 11 -2.477 16.023 -8.589 1.00 53.30 N ATOM 148 CA ALA A 11 -2.725 17.324 -7.980 1.00 5.21 C ATOM 149 C ALA A 11 -1.584 18.293 -8.273 1.00 1.14 C ATOM 150 O ALA A 11 -1.676 19.485 -7.976 1.00 34.33 O ATOM 151 CB ALA A 11 -2.921 17.175 -6.478 1.00 42.25 C ATOM 0 H ALA A 11 -1.900 15.397 -8.027 1.00 53.30 H new ATOM 0 HA ALA A 11 -3.636 17.734 -8.415 1.00 5.21 H new ATOM 0 HB1 ALA A 11 -3.105 18.154 -6.036 1.00 42.25 H new ATOM 0 HB2 ALA A 11 -3.773 16.524 -6.285 1.00 42.25 H new ATOM 0 HB3 ALA A 11 -2.025 16.740 -6.035 1.00 42.25 H new ATOM 157 N HIS A 12 -0.508 17.774 -8.856 1.00 40.40 N ATOM 158 CA HIS A 12 0.651 18.595 -9.189 1.00 24.52 C ATOM 159 C HIS A 12 0.453 19.297 -10.528 1.00 42.53 C ATOM 160 O HIS A 12 -0.255 18.766 -11.361 1.00 31.31 O ATOM 161 CB HIS A 12 1.915 17.735 -9.233 1.00 20.22 C ATOM 162 CG HIS A 12 2.883 18.036 -8.131 1.00 3.24 C ATOM 163 ND1 HIS A 12 4.087 18.676 -8.340 1.00 72.31 N ATOM 164 CD2 HIS A 12 2.819 17.783 -6.802 1.00 44.54 C ATOM 165 CE1 HIS A 12 4.722 18.802 -7.189 1.00 22.32 C ATOM 166 NE2 HIS A 12 3.974 18.269 -6.240 1.00 22.34 N ATOM 0 H HIS A 12 -0.414 16.790 -9.107 1.00 40.40 H new ATOM 0 HA HIS A 12 0.763 19.354 -8.414 1.00 24.52 H new ATOM 0 HB2 HIS A 12 1.631 16.684 -9.179 1.00 20.22 H new ATOM 0 HB3 HIS A 12 2.412 17.882 -10.192 1.00 20.22 H new ATOM 0 HD2 HIS A 12 2.011 17.291 -6.281 1.00 44.54 H new ATOM 0 HE1 HIS A 12 5.689 19.263 -7.048 1.00 22.32 H new ATOM 0 HE2 HIS A 12 4.215 18.225 -5.250 1.00 22.34 H new HETATM 174 N I4G A 13 1.184 20.646 -10.706 1.00 22.44 N HETATM 175 CB I4G A 13 2.028 21.234 -9.656 1.00 31.03 C HETATM 176 CG I4G A 13 1.227 22.209 -8.756 1.00 0.21 C HETATM 177 CD1 I4G A 13 1.460 21.914 -7.254 1.00 73.14 C HETATM 178 CD2 I4G A 13 1.635 23.662 -9.068 1.00 44.51 C HETATM 179 CA I4G A 13 0.999 21.512 -11.883 1.00 11.51 C HETATM 180 C I4G A 13 -0.433 21.887 -12.176 1.00 35.05 C HETATM 181 O I4G A 13 -1.384 21.239 -11.737 1.00 22.21 O ATOM 193 N VAL A 14 -0.583 22.946 -12.965 1.00 14.13 N ATOM 194 CA VAL A 14 -1.902 23.417 -13.370 1.00 74.12 C ATOM 195 C VAL A 14 -2.240 22.956 -14.784 1.00 3.13 C ATOM 196 O VAL A 14 -3.266 23.338 -15.344 1.00 41.42 O ATOM 197 CB VAL A 14 -1.994 24.953 -13.307 1.00 41.12 C ATOM 198 CG1 VAL A 14 -3.445 25.404 -13.362 1.00 54.41 C ATOM 199 CG2 VAL A 14 -1.311 25.476 -12.052 1.00 54.13 C ATOM 0 H VAL A 14 0.193 23.494 -13.337 1.00 14.13 H new ATOM 0 HA VAL A 14 -2.619 22.989 -12.670 1.00 74.12 H new ATOM 0 HB VAL A 14 -1.478 25.367 -14.173 1.00 41.12 H new ATOM 0 HG11 VAL A 14 -3.490 26.492 -13.316 1.00 54.41 H new ATOM 0 HG12 VAL A 14 -3.898 25.061 -14.292 1.00 54.41 H new ATOM 0 HG13 VAL A 14 -3.989 24.983 -12.517 1.00 54.41 H new ATOM 0 HG21 VAL A 14 -1.385 26.563 -12.023 1.00 54.13 H new ATOM 0 HG22 VAL A 14 -1.797 25.056 -11.171 1.00 54.13 H new ATOM 0 HG23 VAL A 14 -0.261 25.184 -12.061 1.00 54.13 H new ATOM 209 N GLY A 15 -1.368 22.131 -15.355 1.00 61.33 N ATOM 210 CA GLY A 15 -1.591 21.630 -16.699 1.00 52.41 C ATOM 211 C GLY A 15 -2.504 20.421 -16.723 1.00 74.31 C ATOM 212 O GLY A 15 -3.552 20.438 -17.369 1.00 44.02 O ATOM 0 H GLY A 15 -0.511 21.801 -14.911 1.00 61.33 H new ATOM 0 HA2 GLY A 15 -2.025 22.421 -17.311 1.00 52.41 H new ATOM 0 HA3 GLY A 15 -0.634 21.367 -17.149 1.00 52.41 H new ATOM 216 N ALA A 16 -2.106 19.367 -16.018 1.00 74.33 N ATOM 217 CA ALA A 16 -2.897 18.143 -15.961 1.00 43.31 C ATOM 218 C ALA A 16 -4.327 18.434 -15.520 1.00 31.23 C ATOM 219 O ALA A 16 -5.259 17.724 -15.898 1.00 15.11 O ATOM 220 CB ALA A 16 -2.246 17.138 -15.022 1.00 53.21 C ATOM 0 H ALA A 16 -1.241 19.336 -15.478 1.00 74.33 H new ATOM 0 HA ALA A 16 -2.934 17.716 -16.963 1.00 43.31 H new ATOM 0 HB1 ALA A 16 -2.847 16.229 -14.989 1.00 53.21 H new ATOM 0 HB2 ALA A 16 -1.245 16.899 -15.382 1.00 53.21 H new ATOM 0 HB3 ALA A 16 -2.179 17.565 -14.022 1.00 53.21 H new ATOM 226 N ILE A 17 -4.493 19.480 -14.718 1.00 3.15 N ATOM 227 CA ILE A 17 -5.810 19.864 -14.225 1.00 60.34 C ATOM 228 C ILE A 17 -6.754 20.188 -15.378 1.00 34.01 C ATOM 229 O ILE A 17 -7.915 19.778 -15.377 1.00 2.21 O ATOM 230 CB ILE A 17 -5.727 21.081 -13.286 1.00 54.40 C ATOM 231 CG1 ILE A 17 -4.718 20.821 -12.166 1.00 42.51 C ATOM 232 CG2 ILE A 17 -7.098 21.398 -12.708 1.00 14.14 C ATOM 233 CD1 ILE A 17 -4.568 21.981 -11.206 1.00 74.12 C ATOM 0 H ILE A 17 -3.732 20.077 -14.396 1.00 3.15 H new ATOM 0 HA ILE A 17 -6.200 19.012 -13.667 1.00 60.34 H new ATOM 0 HB ILE A 17 -5.388 21.943 -13.861 1.00 54.40 H new ATOM 0 HG12 ILE A 17 -5.026 19.936 -11.609 1.00 42.51 H new ATOM 0 HG13 ILE A 17 -3.747 20.597 -12.608 1.00 42.51 H new ATOM 0 HG21 ILE A 17 -7.023 22.261 -12.046 1.00 14.14 H new ATOM 0 HG22 ILE A 17 -7.792 21.621 -13.518 1.00 14.14 H new ATOM 0 HG23 ILE A 17 -7.463 20.539 -12.145 1.00 14.14 H new ATOM 0 HD11 ILE A 17 -3.837 21.726 -10.439 1.00 74.12 H new ATOM 0 HD12 ILE A 17 -4.230 22.863 -11.751 1.00 74.12 H new ATOM 0 HD13 ILE A 17 -5.529 22.191 -10.736 1.00 74.12 H new ATOM 245 N ALA A 18 -6.248 20.925 -16.361 1.00 12.20 N ATOM 246 CA ALA A 18 -7.045 21.301 -17.522 1.00 51.30 C ATOM 247 C ALA A 18 -7.154 20.146 -18.511 1.00 64.31 C ATOM 248 O ALA A 18 -8.108 20.067 -19.284 1.00 63.32 O ATOM 249 CB ALA A 18 -6.446 22.524 -18.200 1.00 5.30 C ATOM 0 H ALA A 18 -5.290 21.274 -16.377 1.00 12.20 H new ATOM 0 HA ALA A 18 -8.050 21.546 -17.178 1.00 51.30 H new ATOM 0 HB1 ALA A 18 -7.052 22.793 -19.065 1.00 5.30 H new ATOM 0 HB2 ALA A 18 -6.427 23.357 -17.497 1.00 5.30 H new ATOM 0 HB3 ALA A 18 -5.430 22.299 -18.524 1.00 5.30 H new ATOM 255 N GLU A 19 -6.170 19.252 -18.481 1.00 5.41 N ATOM 256 CA GLU A 19 -6.155 18.102 -19.377 1.00 12.12 C ATOM 257 C GLU A 19 -7.127 17.027 -18.898 1.00 2.32 C ATOM 258 O GLU A 19 -7.562 16.177 -19.675 1.00 24.40 O ATOM 259 CB GLU A 19 -4.743 17.521 -19.475 1.00 0.43 C ATOM 260 CG GLU A 19 -4.357 17.093 -20.881 1.00 0.24 C ATOM 261 CD GLU A 19 -3.024 16.371 -20.925 1.00 54.03 C ATOM 262 OE1 GLU A 19 -2.002 16.987 -20.559 1.00 12.42 O ATOM 263 OE2 GLU A 19 -3.004 15.189 -21.327 1.00 34.41 O ATOM 0 H GLU A 19 -5.373 19.302 -17.846 1.00 5.41 H new ATOM 0 HA GLU A 19 -6.470 18.439 -20.364 1.00 12.12 H new ATOM 0 HB2 GLU A 19 -4.028 18.264 -19.121 1.00 0.43 H new ATOM 0 HB3 GLU A 19 -4.666 16.662 -18.809 1.00 0.43 H new ATOM 0 HG2 GLU A 19 -5.132 16.442 -21.284 1.00 0.24 H new ATOM 0 HG3 GLU A 19 -4.312 17.971 -21.525 1.00 0.24 H new ATOM 270 N HIS A 20 -7.463 17.072 -17.613 1.00 21.05 N ATOM 271 CA HIS A 20 -8.383 16.102 -17.029 1.00 11.52 C ATOM 272 C HIS A 20 -9.826 16.427 -17.405 1.00 45.43 C ATOM 273 O HIS A 20 -10.635 15.529 -17.638 1.00 44.12 O ATOM 274 CB HIS A 20 -8.234 16.078 -15.507 1.00 50.13 C ATOM 275 CG HIS A 20 -7.322 14.998 -15.012 1.00 52.10 C ATOM 276 ND1 HIS A 20 -7.379 13.698 -15.467 1.00 34.42 N ATOM 277 CD2 HIS A 20 -6.325 15.032 -14.097 1.00 72.31 C ATOM 278 CE1 HIS A 20 -6.458 12.978 -14.852 1.00 33.53 C ATOM 279 NE2 HIS A 20 -5.804 13.764 -14.016 1.00 35.35 N ATOM 0 H HIS A 20 -7.112 17.769 -16.956 1.00 21.05 H new ATOM 0 HA HIS A 20 -8.135 15.118 -17.427 1.00 11.52 H new ATOM 0 HB2 HIS A 20 -7.856 17.044 -15.172 1.00 50.13 H new ATOM 0 HB3 HIS A 20 -9.218 15.947 -15.056 1.00 50.13 H new ATOM 0 HD2 HIS A 20 -6.000 15.895 -13.535 1.00 72.31 H new ATOM 0 HE1 HIS A 20 -6.271 11.926 -15.007 1.00 33.53 H new ATOM 0 HE2 HIS A 20 -5.037 13.476 -13.409 1.00 35.35 H new ATOM 287 N PHE A 21 -10.141 17.717 -17.462 1.00 41.12 N ATOM 288 CA PHE A 21 -11.486 18.161 -17.809 1.00 32.44 C ATOM 289 C PHE A 21 -11.614 18.388 -19.312 1.00 63.20 C ATOM 290 O PHE A 21 -12.686 18.385 -19.867 1.00 2.24 O ATOM 291 CB PHE A 21 -11.832 19.447 -17.056 1.00 5.22 C ATOM 292 CG PHE A 21 -12.257 19.214 -15.634 1.00 45.32 C ATOM 293 CD1 PHE A 21 -11.316 18.964 -14.648 1.00 61.12 C ATOM 294 CD2 PHE A 21 -13.597 19.245 -15.284 1.00 2.30 C ATOM 295 CE1 PHE A 21 -11.704 18.749 -13.339 1.00 5.52 C ATOM 296 CE2 PHE A 21 -13.990 19.032 -13.976 1.00 53.14 C ATOM 297 CZ PHE A 21 -13.043 18.783 -13.003 1.00 23.41 C ATOM 0 H PHE A 21 -9.483 18.473 -17.272 1.00 41.12 H new ATOM 0 HA PHE A 21 -12.186 17.378 -17.517 1.00 32.44 H new ATOM 0 HB2 PHE A 21 -10.965 20.108 -17.064 1.00 5.22 H new ATOM 0 HB3 PHE A 21 -12.632 19.965 -17.586 1.00 5.22 H new ATOM 0 HD1 PHE A 21 -10.267 18.937 -14.905 1.00 61.12 H new ATOM 0 HD2 PHE A 21 -14.343 19.438 -16.041 1.00 2.30 H new ATOM 0 HE1 PHE A 21 -10.961 18.555 -12.580 1.00 5.52 H new ATOM 0 HE2 PHE A 21 -15.038 19.060 -13.715 1.00 53.14 H new ATOM 0 HZ PHE A 21 -13.349 18.615 -11.981 1.00 23.41 H new HETATM 307 N NH2 A 22 -10.317 18.617 -20.066 1.00 13.30 N TER 310 NH2 A 22