USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 234 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 Set 1.1: A 17 HIS : no HE2:sc= -1.67 K(o=-2.8,f=-7!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.48 X(o=-2.8,f=-3) USER MOD Set 1.3: A 22 SER OG : rot 64:sc= 1.37 USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -1.41 K(o=-1.4,f=-0.78) USER MOD Single : A 6 HIS : no HD1:sc= -0.14 K(o=-0.14,f=-0.86) USER MOD Single : A 10 THR OG1 : rot -39:sc= 0.00188 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 151:sc= -1.76 USER MOD Single : A 25 GLN : amide:sc= -2.77! C(o=-2.8!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.866 0.217 0.243 1.00 65.03 N ATOM 2 CA TYR A 1 1.972 0.018 -1.198 1.00 22.31 C ATOM 3 C TYR A 1 1.791 1.336 -1.945 1.00 23.41 C ATOM 4 O TYR A 1 0.676 1.841 -2.074 1.00 70.15 O ATOM 5 CB TYR A 1 0.930 -0.997 -1.671 1.00 42.04 C ATOM 6 CG TYR A 1 1.485 -2.390 -1.864 1.00 23.24 C ATOM 7 CD1 TYR A 1 1.292 -3.375 -0.902 1.00 53.14 C ATOM 8 CD2 TYR A 1 2.204 -2.722 -3.005 1.00 42.33 C ATOM 9 CE1 TYR A 1 1.798 -4.649 -1.073 1.00 74.02 C ATOM 10 CE2 TYR A 1 2.712 -3.994 -3.185 1.00 44.52 C ATOM 11 CZ TYR A 1 2.507 -4.954 -2.216 1.00 53.44 C ATOM 12 OH TYR A 1 3.013 -6.221 -2.391 1.00 74.32 O ATOM 0 H1 TYR A 1 1.993 -0.693 0.729 1.00 65.03 H new ATOM 0 H2 TYR A 1 2.601 0.882 0.557 1.00 65.03 H new ATOM 0 H3 TYR A 1 0.928 0.604 0.472 1.00 65.03 H new ATOM 0 HA TYR A 1 2.969 -0.367 -1.414 1.00 22.31 H new ATOM 0 HB2 TYR A 1 0.118 -1.036 -0.945 1.00 42.04 H new ATOM 0 HB3 TYR A 1 0.501 -0.653 -2.612 1.00 42.04 H new ATOM 0 HD1 TYR A 1 0.737 -3.140 -0.006 1.00 53.14 H new ATOM 0 HD2 TYR A 1 2.369 -1.973 -3.765 1.00 42.33 H new ATOM 0 HE1 TYR A 1 1.639 -5.402 -0.316 1.00 74.02 H new ATOM 0 HE2 TYR A 1 3.267 -4.235 -4.080 1.00 44.52 H new ATOM 0 HH TYR A 1 3.485 -6.269 -3.249 1.00 74.32 H new ATOM 22 N TYR A 2 2.896 1.887 -2.435 1.00 21.42 N ATOM 23 CA TYR A 2 2.862 3.147 -3.168 1.00 34.42 C ATOM 24 C TYR A 2 2.911 2.903 -4.673 1.00 74.20 C ATOM 25 O TYR A 2 2.239 3.586 -5.447 1.00 1.22 O ATOM 26 CB TYR A 2 4.031 4.038 -2.746 1.00 53.31 C ATOM 27 CG TYR A 2 5.147 3.287 -2.057 1.00 65.01 C ATOM 28 CD1 TYR A 2 6.015 2.477 -2.780 1.00 20.14 C ATOM 29 CD2 TYR A 2 5.335 3.386 -0.684 1.00 55.20 C ATOM 30 CE1 TYR A 2 7.036 1.788 -2.154 1.00 44.04 C ATOM 31 CE2 TYR A 2 6.354 2.702 -0.051 1.00 10.23 C ATOM 32 CZ TYR A 2 7.202 1.904 -0.790 1.00 41.31 C ATOM 33 OH TYR A 2 8.218 1.220 -0.163 1.00 11.13 O ATOM 0 H TYR A 2 3.827 1.481 -2.338 1.00 21.42 H new ATOM 0 HA TYR A 2 1.925 3.651 -2.930 1.00 34.42 H new ATOM 0 HB2 TYR A 2 4.432 4.539 -3.627 1.00 53.31 H new ATOM 0 HB3 TYR A 2 3.661 4.816 -2.078 1.00 53.31 H new ATOM 0 HD1 TYR A 2 5.889 2.385 -3.849 1.00 20.14 H new ATOM 0 HD2 TYR A 2 4.672 4.009 -0.101 1.00 55.20 H new ATOM 0 HE1 TYR A 2 7.701 1.162 -2.730 1.00 44.04 H new ATOM 0 HE2 TYR A 2 6.486 2.791 1.017 1.00 10.23 H new ATOM 0 HH TYR A 2 8.197 1.411 0.798 1.00 11.13 H new ATOM 43 N HIS A 3 3.710 1.923 -5.081 1.00 63.44 N ATOM 44 CA HIS A 3 3.847 1.586 -6.494 1.00 41.11 C ATOM 45 C HIS A 3 2.480 1.366 -7.135 1.00 42.00 C ATOM 46 O HIS A 3 2.337 1.436 -8.356 1.00 1.11 O ATOM 47 CB HIS A 3 4.709 0.334 -6.661 1.00 11.23 C ATOM 48 CG HIS A 3 5.868 0.524 -7.590 1.00 51.21 C ATOM 49 ND1 HIS A 3 6.619 1.680 -7.630 1.00 24.35 N ATOM 50 CD2 HIS A 3 6.404 -0.303 -8.517 1.00 63.41 C ATOM 51 CE1 HIS A 3 7.567 1.555 -8.542 1.00 13.32 C ATOM 52 NE2 HIS A 3 7.458 0.361 -9.095 1.00 24.33 N ATOM 0 H HIS A 3 4.273 1.348 -4.454 1.00 63.44 H new ATOM 0 HA HIS A 3 4.334 2.422 -6.996 1.00 41.11 H new ATOM 0 HB2 HIS A 3 5.083 0.028 -5.684 1.00 11.23 H new ATOM 0 HB3 HIS A 3 4.086 -0.479 -7.033 1.00 11.23 H new ATOM 0 HD2 HIS A 3 6.066 -1.300 -8.758 1.00 63.41 H new ATOM 0 HE1 HIS A 3 8.305 2.302 -8.792 1.00 13.32 H new ATOM 0 HE2 HIS A 3 8.059 -0.008 -9.832 1.00 24.33 H new ATOM 60 N PHE A 4 1.478 1.099 -6.304 1.00 24.12 N ATOM 61 CA PHE A 4 0.123 0.867 -6.789 1.00 61.35 C ATOM 62 C PHE A 4 -0.411 2.096 -7.520 1.00 30.55 C ATOM 63 O PHE A 4 -1.405 2.018 -8.242 1.00 3.11 O ATOM 64 CB PHE A 4 -0.804 0.508 -5.626 1.00 62.43 C ATOM 65 CG PHE A 4 -1.371 -0.880 -5.718 1.00 22.30 C ATOM 66 CD1 PHE A 4 -0.567 -1.987 -5.500 1.00 23.24 C ATOM 67 CD2 PHE A 4 -2.708 -1.078 -6.023 1.00 41.21 C ATOM 68 CE1 PHE A 4 -1.085 -3.266 -5.583 1.00 14.21 C ATOM 69 CE2 PHE A 4 -3.232 -2.354 -6.107 1.00 52.23 C ATOM 70 CZ PHE A 4 -2.420 -3.449 -5.888 1.00 63.11 C ATOM 0 H PHE A 4 1.579 1.038 -5.291 1.00 24.12 H new ATOM 0 HA PHE A 4 0.153 0.033 -7.491 1.00 61.35 H new ATOM 0 HB2 PHE A 4 -0.254 0.606 -4.690 1.00 62.43 H new ATOM 0 HB3 PHE A 4 -1.624 1.225 -5.591 1.00 62.43 H new ATOM 0 HD1 PHE A 4 0.477 -1.849 -5.262 1.00 23.24 H new ATOM 0 HD2 PHE A 4 -3.348 -0.226 -6.197 1.00 41.21 H new ATOM 0 HE1 PHE A 4 -0.447 -4.120 -5.410 1.00 14.21 H new ATOM 0 HE2 PHE A 4 -4.276 -2.495 -6.344 1.00 52.23 H new ATOM 0 HZ PHE A 4 -2.828 -4.447 -5.955 1.00 63.11 H new ATOM 80 N TRP A 5 0.255 3.228 -7.325 1.00 24.42 N ATOM 81 CA TRP A 5 -0.152 4.474 -7.964 1.00 32.31 C ATOM 82 C TRP A 5 0.040 4.399 -9.475 1.00 10.05 C ATOM 83 O TRP A 5 -0.753 4.949 -10.239 1.00 54.10 O ATOM 84 CB TRP A 5 0.645 5.648 -7.393 1.00 60.14 C ATOM 85 CG TRP A 5 2.061 5.697 -7.881 1.00 43.13 C ATOM 86 CD1 TRP A 5 2.941 4.655 -7.952 1.00 34.52 C ATOM 87 CD2 TRP A 5 2.762 6.849 -8.365 1.00 33.45 C ATOM 88 NE1 TRP A 5 4.145 5.089 -8.450 1.00 25.42 N ATOM 89 CE2 TRP A 5 4.061 6.430 -8.712 1.00 3.44 C ATOM 90 CE3 TRP A 5 2.417 8.191 -8.540 1.00 0.42 C ATOM 91 CZ2 TRP A 5 5.014 7.308 -9.222 1.00 10.44 C ATOM 92 CZ3 TRP A 5 3.364 9.062 -9.046 1.00 32.52 C ATOM 93 CH2 TRP A 5 4.649 8.617 -9.383 1.00 4.53 C ATOM 0 H TRP A 5 1.079 3.309 -6.730 1.00 24.42 H new ATOM 0 HA TRP A 5 -1.211 4.630 -7.759 1.00 32.31 H new ATOM 0 HB2 TRP A 5 0.145 6.580 -7.657 1.00 60.14 H new ATOM 0 HB3 TRP A 5 0.645 5.583 -6.305 1.00 60.14 H new ATOM 0 HD1 TRP A 5 2.722 3.639 -7.659 1.00 34.52 H new ATOM 0 HE1 TRP A 5 4.969 4.506 -8.600 1.00 25.42 H new ATOM 0 HE3 TRP A 5 1.428 8.542 -8.285 1.00 0.42 H new ATOM 0 HZ2 TRP A 5 6.006 6.968 -9.481 1.00 10.44 H new ATOM 0 HZ3 TRP A 5 3.109 10.102 -9.184 1.00 32.52 H new ATOM 0 HH2 TRP A 5 5.366 9.321 -9.778 1.00 4.53 H new ATOM 104 N HIS A 6 1.098 3.715 -9.899 1.00 53.13 N ATOM 105 CA HIS A 6 1.393 3.568 -11.320 1.00 51.11 C ATOM 106 C HIS A 6 1.184 2.126 -11.772 1.00 61.10 C ATOM 107 O HIS A 6 0.700 1.875 -12.876 1.00 3.10 O ATOM 108 CB HIS A 6 2.829 4.003 -11.612 1.00 3.32 C ATOM 109 CG HIS A 6 3.190 3.943 -13.064 1.00 63.41 C ATOM 110 ND1 HIS A 6 2.252 3.957 -14.074 1.00 53.12 N ATOM 111 CD2 HIS A 6 4.396 3.868 -13.674 1.00 43.53 C ATOM 112 CE1 HIS A 6 2.865 3.893 -15.243 1.00 34.23 C ATOM 113 NE2 HIS A 6 4.167 3.839 -15.028 1.00 33.42 N ATOM 0 H HIS A 6 1.765 3.254 -9.280 1.00 53.13 H new ATOM 0 HA HIS A 6 0.707 4.207 -11.876 1.00 51.11 H new ATOM 0 HB2 HIS A 6 2.971 5.022 -11.253 1.00 3.32 H new ATOM 0 HB3 HIS A 6 3.514 3.368 -11.049 1.00 3.32 H new ATOM 0 HD2 HIS A 6 5.359 3.837 -13.187 1.00 43.53 H new ATOM 0 HE1 HIS A 6 2.383 3.886 -16.210 1.00 34.23 H new ATOM 0 HE2 HIS A 6 4.886 3.785 -15.750 1.00 33.42 H new ATOM 121 N ARG A 7 1.553 1.182 -10.912 1.00 14.11 N ATOM 122 CA ARG A 7 1.407 -0.235 -11.224 1.00 4.42 C ATOM 123 C ARG A 7 -0.061 -0.650 -11.197 1.00 3.34 C ATOM 124 O ARG A 7 -0.633 -1.011 -12.224 1.00 32.54 O ATOM 125 CB ARG A 7 2.206 -1.082 -10.232 1.00 4.45 C ATOM 126 CG ARG A 7 3.666 -0.672 -10.118 1.00 14.34 C ATOM 127 CD ARG A 7 4.410 -0.892 -11.425 1.00 71.42 C ATOM 128 NE ARG A 7 5.315 -2.036 -11.353 1.00 61.34 N ATOM 129 CZ ARG A 7 5.828 -2.635 -12.422 1.00 64.50 C ATOM 130 NH1 ARG A 7 5.528 -2.201 -13.638 1.00 75.31 N ATOM 131 NH2 ARG A 7 6.645 -3.671 -12.275 1.00 41.04 N ATOM 0 H ARG A 7 1.955 1.373 -9.994 1.00 14.11 H new ATOM 0 HA ARG A 7 1.795 -0.402 -12.229 1.00 4.42 H new ATOM 0 HB2 ARG A 7 1.740 -1.012 -9.249 1.00 4.45 H new ATOM 0 HB3 ARG A 7 2.154 -2.128 -10.535 1.00 4.45 H new ATOM 0 HG2 ARG A 7 3.729 0.379 -9.835 1.00 14.34 H new ATOM 0 HG3 ARG A 7 4.145 -1.245 -9.324 1.00 14.34 H new ATOM 0 HD2 ARG A 7 3.691 -1.048 -12.229 1.00 71.42 H new ATOM 0 HD3 ARG A 7 4.978 0.004 -11.674 1.00 71.42 H new ATOM 0 HE ARG A 7 5.567 -2.395 -10.432 1.00 61.34 H new ATOM 0 HH11 ARG A 7 4.901 -1.405 -13.755 1.00 75.31 H new ATOM 0 HH12 ARG A 7 5.924 -2.663 -14.457 1.00 75.31 H new ATOM 0 HH21 ARG A 7 6.879 -4.007 -11.341 1.00 41.04 H new ATOM 0 HH22 ARG A 7 7.039 -4.131 -13.096 1.00 41.04 H new ATOM 145 N GLY A 8 -0.664 -0.595 -10.013 1.00 12.10 N ATOM 146 CA GLY A 8 -2.060 -0.968 -9.874 1.00 24.42 C ATOM 147 C GLY A 8 -2.970 -0.152 -10.770 1.00 33.34 C ATOM 148 O GLY A 8 -4.095 -0.560 -11.061 1.00 22.12 O ATOM 0 H GLY A 8 -0.211 -0.299 -9.148 1.00 12.10 H new ATOM 0 HA2 GLY A 8 -2.176 -2.026 -10.111 1.00 24.42 H new ATOM 0 HA3 GLY A 8 -2.366 -0.838 -8.836 1.00 24.42 H new ATOM 152 N VAL A 9 -2.485 1.005 -11.207 1.00 11.40 N ATOM 153 CA VAL A 9 -3.263 1.882 -12.074 1.00 74.44 C ATOM 154 C VAL A 9 -2.994 1.580 -13.544 1.00 75.33 C ATOM 155 O VAL A 9 -3.724 2.033 -14.427 1.00 32.31 O ATOM 156 CB VAL A 9 -2.950 3.365 -11.801 1.00 34.44 C ATOM 157 CG1 VAL A 9 -3.831 4.263 -12.656 1.00 1.13 C ATOM 158 CG2 VAL A 9 -3.126 3.682 -10.323 1.00 72.12 C ATOM 0 H VAL A 9 -1.556 1.357 -10.975 1.00 11.40 H new ATOM 0 HA VAL A 9 -4.314 1.694 -11.853 1.00 74.44 H new ATOM 0 HB VAL A 9 -1.911 3.555 -12.069 1.00 34.44 H new ATOM 0 HG11 VAL A 9 -3.596 5.307 -12.449 1.00 1.13 H new ATOM 0 HG12 VAL A 9 -3.651 4.052 -13.710 1.00 1.13 H new ATOM 0 HG13 VAL A 9 -4.879 4.074 -12.422 1.00 1.13 H new ATOM 0 HG21 VAL A 9 -2.901 4.734 -10.147 1.00 72.12 H new ATOM 0 HG22 VAL A 9 -4.155 3.477 -10.027 1.00 72.12 H new ATOM 0 HG23 VAL A 9 -2.449 3.063 -9.735 1.00 72.12 H new ATOM 168 N THR A 10 -1.941 0.810 -13.802 1.00 12.42 N ATOM 169 CA THR A 10 -1.575 0.448 -15.165 1.00 24.20 C ATOM 170 C THR A 10 -2.742 -0.209 -15.892 1.00 73.11 C ATOM 171 O THR A 10 -2.763 -0.278 -17.121 1.00 44.33 O ATOM 172 CB THR A 10 -0.368 -0.509 -15.186 1.00 44.05 C ATOM 173 OG1 THR A 10 0.286 -0.444 -16.459 1.00 22.22 O ATOM 174 CG2 THR A 10 -0.805 -1.939 -14.908 1.00 15.12 C ATOM 0 H THR A 10 -1.327 0.425 -13.084 1.00 12.42 H new ATOM 0 HA THR A 10 -1.306 1.372 -15.676 1.00 24.20 H new ATOM 0 HB THR A 10 0.326 -0.200 -14.404 1.00 44.05 H new ATOM 0 HG1 THR A 10 -0.386 -0.369 -17.168 1.00 22.22 H new ATOM 0 HG21 THR A 10 0.065 -2.596 -14.928 1.00 15.12 H new ATOM 0 HG22 THR A 10 -1.276 -1.991 -13.927 1.00 15.12 H new ATOM 0 HG23 THR A 10 -1.517 -2.256 -15.670 1.00 15.12 H new ATOM 182 N LYS A 11 -3.715 -0.691 -15.126 1.00 23.14 N ATOM 183 CA LYS A 11 -4.888 -1.341 -15.696 1.00 74.44 C ATOM 184 C LYS A 11 -5.579 -0.429 -16.705 1.00 34.13 C ATOM 185 O LYS A 11 -6.009 -0.877 -17.768 1.00 40.42 O ATOM 186 CB LYS A 11 -5.870 -1.731 -14.589 1.00 20.31 C ATOM 187 CG LYS A 11 -7.242 -1.097 -14.741 1.00 4.22 C ATOM 188 CD LYS A 11 -8.191 -1.552 -13.645 1.00 41.11 C ATOM 189 CE LYS A 11 -9.133 -2.639 -14.140 1.00 1.13 C ATOM 190 NZ LYS A 11 -9.866 -3.289 -13.019 1.00 33.42 N ATOM 0 H LYS A 11 -3.714 -0.643 -14.107 1.00 23.14 H new ATOM 0 HA LYS A 11 -4.557 -2.242 -16.213 1.00 74.44 H new ATOM 0 HB2 LYS A 11 -5.980 -2.815 -14.578 1.00 20.31 H new ATOM 0 HB3 LYS A 11 -5.451 -1.443 -13.625 1.00 20.31 H new ATOM 0 HG2 LYS A 11 -7.147 -0.011 -14.714 1.00 4.22 H new ATOM 0 HG3 LYS A 11 -7.658 -1.356 -15.715 1.00 4.22 H new ATOM 0 HD2 LYS A 11 -7.617 -1.925 -12.797 1.00 41.11 H new ATOM 0 HD3 LYS A 11 -8.771 -0.701 -13.288 1.00 41.11 H new ATOM 0 HE2 LYS A 11 -9.848 -2.208 -14.841 1.00 1.13 H new ATOM 0 HE3 LYS A 11 -8.564 -3.391 -14.687 1.00 1.13 H new ATOM 0 HZ1 LYS A 11 -10.498 -4.024 -13.397 1.00 33.42 H new ATOM 0 HZ2 LYS A 11 -9.185 -3.722 -12.363 1.00 33.42 H new ATOM 0 HZ3 LYS A 11 -10.429 -2.576 -12.512 1.00 33.42 H new ATOM 204 N ARG A 12 -5.682 0.851 -16.364 1.00 42.53 N ATOM 205 CA ARG A 12 -6.320 1.826 -17.240 1.00 54.24 C ATOM 206 C ARG A 12 -5.348 2.316 -18.309 1.00 44.11 C ATOM 207 O ARG A 12 -5.760 2.820 -19.354 1.00 22.11 O ATOM 208 CB ARG A 12 -6.840 3.012 -16.426 1.00 42.50 C ATOM 209 CG ARG A 12 -5.844 4.155 -16.311 1.00 20.11 C ATOM 210 CD ARG A 12 -5.956 4.858 -14.967 1.00 64.11 C ATOM 211 NE ARG A 12 -6.974 5.905 -14.980 1.00 21.31 N ATOM 212 CZ ARG A 12 -7.339 6.588 -13.901 1.00 3.31 C ATOM 213 NH1 ARG A 12 -6.771 6.337 -12.729 1.00 41.05 N ATOM 214 NH2 ARG A 12 -8.273 7.526 -13.993 1.00 31.03 N ATOM 0 H ARG A 12 -5.332 1.237 -15.487 1.00 42.53 H new ATOM 0 HA ARG A 12 -7.160 1.337 -17.734 1.00 54.24 H new ATOM 0 HB2 ARG A 12 -7.756 3.384 -16.886 1.00 42.50 H new ATOM 0 HB3 ARG A 12 -7.103 2.668 -15.426 1.00 42.50 H new ATOM 0 HG2 ARG A 12 -4.832 3.771 -16.439 1.00 20.11 H new ATOM 0 HG3 ARG A 12 -6.017 4.872 -17.114 1.00 20.11 H new ATOM 0 HD2 ARG A 12 -6.197 4.127 -14.195 1.00 64.11 H new ATOM 0 HD3 ARG A 12 -4.992 5.293 -14.704 1.00 64.11 H new ATOM 0 HE ARG A 12 -7.430 6.124 -15.866 1.00 21.31 H new ATOM 0 HH11 ARG A 12 -6.052 5.618 -12.655 1.00 41.05 H new ATOM 0 HH12 ARG A 12 -7.054 6.863 -11.902 1.00 41.05 H new ATOM 0 HH21 ARG A 12 -8.711 7.723 -14.893 1.00 31.03 H new ATOM 0 HH22 ARG A 12 -8.553 8.050 -13.164 1.00 31.03 H new ATOM 228 N SER A 13 -4.055 2.165 -18.039 1.00 41.22 N ATOM 229 CA SER A 13 -3.023 2.596 -18.975 1.00 52.13 C ATOM 230 C SER A 13 -2.745 1.513 -20.013 1.00 50.24 C ATOM 231 O SER A 13 -2.173 1.782 -21.071 1.00 14.42 O ATOM 232 CB SER A 13 -1.736 2.941 -18.225 1.00 3.54 C ATOM 233 OG SER A 13 -1.556 4.345 -18.138 1.00 74.54 O ATOM 0 H SER A 13 -3.697 1.748 -17.180 1.00 41.22 H new ATOM 0 HA SER A 13 -3.384 3.486 -19.491 1.00 52.13 H new ATOM 0 HB2 SER A 13 -1.769 2.513 -17.223 1.00 3.54 H new ATOM 0 HB3 SER A 13 -0.883 2.493 -18.735 1.00 3.54 H new ATOM 0 HG SER A 13 -0.727 4.539 -17.653 1.00 74.54 H new ATOM 239 N LEU A 14 -3.153 0.287 -19.704 1.00 52.52 N ATOM 240 CA LEU A 14 -2.949 -0.838 -20.609 1.00 61.24 C ATOM 241 C LEU A 14 -4.225 -1.152 -21.384 1.00 64.42 C ATOM 242 O LEU A 14 -4.173 -1.601 -22.529 1.00 63.51 O ATOM 243 CB LEU A 14 -2.497 -2.072 -19.826 1.00 71.24 C ATOM 244 CG LEU A 14 -3.487 -2.610 -18.792 1.00 64.22 C ATOM 245 CD1 LEU A 14 -4.446 -3.600 -19.435 1.00 44.12 C ATOM 246 CD2 LEU A 14 -2.746 -3.259 -17.632 1.00 65.54 C ATOM 0 H LEU A 14 -3.627 0.047 -18.833 1.00 52.52 H new ATOM 0 HA LEU A 14 -2.172 -0.563 -21.322 1.00 61.24 H new ATOM 0 HB2 LEU A 14 -2.276 -2.868 -20.537 1.00 71.24 H new ATOM 0 HB3 LEU A 14 -1.564 -1.832 -19.316 1.00 71.24 H new ATOM 0 HG LEU A 14 -4.068 -1.773 -18.404 1.00 64.22 H new ATOM 0 HD11 LEU A 14 -5.143 -3.972 -18.684 1.00 44.12 H new ATOM 0 HD12 LEU A 14 -5.001 -3.104 -20.231 1.00 44.12 H new ATOM 0 HD13 LEU A 14 -3.882 -4.435 -19.852 1.00 44.12 H new ATOM 0 HD21 LEU A 14 -3.466 -3.636 -16.906 1.00 65.54 H new ATOM 0 HD22 LEU A 14 -2.139 -4.085 -18.004 1.00 65.54 H new ATOM 0 HD23 LEU A 14 -2.101 -2.522 -17.154 1.00 65.54 H new ATOM 258 N SER A 15 -5.369 -0.911 -20.753 1.00 30.13 N ATOM 259 CA SER A 15 -6.659 -1.170 -21.382 1.00 43.32 C ATOM 260 C SER A 15 -6.564 -1.019 -22.897 1.00 44.04 C ATOM 261 O SER A 15 -6.836 -1.948 -23.658 1.00 33.23 O ATOM 262 CB SER A 15 -7.720 -0.217 -20.829 1.00 52.11 C ATOM 263 OG SER A 15 -7.149 0.714 -19.927 1.00 10.35 O ATOM 0 H SER A 15 -5.429 -0.537 -19.806 1.00 30.13 H new ATOM 0 HA SER A 15 -6.948 -2.196 -21.154 1.00 43.32 H new ATOM 0 HB2 SER A 15 -8.199 0.315 -21.651 1.00 52.11 H new ATOM 0 HB3 SER A 15 -8.498 -0.788 -20.323 1.00 52.11 H new ATOM 0 HG SER A 15 -7.666 1.546 -19.945 1.00 10.35 H new ATOM 269 N PRO A 16 -6.167 0.181 -23.348 1.00 73.41 N ATOM 270 CA PRO A 16 -6.026 0.483 -24.776 1.00 32.25 C ATOM 271 C PRO A 16 -4.851 -0.253 -25.410 1.00 72.05 C ATOM 272 O PRO A 16 -3.956 0.366 -25.986 1.00 4.23 O ATOM 273 CB PRO A 16 -5.785 1.994 -24.796 1.00 4.21 C ATOM 274 CG PRO A 16 -5.196 2.302 -23.462 1.00 74.22 C ATOM 275 CD PRO A 16 -5.826 1.334 -22.499 1.00 0.13 C ATOM 0 HA PRO A 16 -6.899 0.169 -25.348 1.00 32.25 H new ATOM 0 HB2 PRO A 16 -5.108 2.276 -25.602 1.00 4.21 H new ATOM 0 HB3 PRO A 16 -6.714 2.541 -24.954 1.00 4.21 H new ATOM 0 HG2 PRO A 16 -4.112 2.187 -23.478 1.00 74.22 H new ATOM 0 HG3 PRO A 16 -5.403 3.332 -23.172 1.00 74.22 H new ATOM 0 HD2 PRO A 16 -5.138 1.056 -21.701 1.00 0.13 H new ATOM 0 HD3 PRO A 16 -6.710 1.758 -22.024 1.00 0.13 H new ATOM 283 N HIS A 17 -4.861 -1.578 -25.303 1.00 3.11 N ATOM 284 CA HIS A 17 -3.795 -2.398 -25.868 1.00 75.51 C ATOM 285 C HIS A 17 -4.364 -3.659 -26.513 1.00 14.30 C ATOM 286 O HIS A 17 -5.576 -3.782 -26.695 1.00 43.42 O ATOM 287 CB HIS A 17 -2.785 -2.777 -24.785 1.00 34.43 C ATOM 288 CG HIS A 17 -3.264 -3.866 -23.874 1.00 0.31 C ATOM 289 ND1 HIS A 17 -2.410 -4.721 -23.210 1.00 33.11 N ATOM 290 CD2 HIS A 17 -4.516 -4.235 -23.517 1.00 15.51 C ATOM 291 CE1 HIS A 17 -3.117 -5.570 -22.485 1.00 70.13 C ATOM 292 NE2 HIS A 17 -4.398 -5.296 -22.654 1.00 10.13 N ATOM 0 H HIS A 17 -5.595 -2.106 -24.831 1.00 3.11 H new ATOM 0 HA HIS A 17 -3.289 -1.813 -26.637 1.00 75.51 H new ATOM 0 HB2 HIS A 17 -1.857 -3.094 -25.260 1.00 34.43 H new ATOM 0 HB3 HIS A 17 -2.553 -1.893 -24.191 1.00 34.43 H new ATOM 0 HD1 HIS A 17 -1.392 -4.701 -23.269 1.00 33.11 H new ATOM 0 HD2 HIS A 17 -5.437 -3.779 -23.849 1.00 15.51 H new ATOM 0 HE1 HIS A 17 -2.716 -6.354 -21.861 1.00 70.13 H new ATOM 300 N ARG A 18 -3.482 -4.592 -26.857 1.00 15.45 N ATOM 301 CA ARG A 18 -3.897 -5.841 -27.483 1.00 20.22 C ATOM 302 C ARG A 18 -5.060 -6.471 -26.722 1.00 23.33 C ATOM 303 O ARG A 18 -4.894 -7.031 -25.638 1.00 24.22 O ATOM 304 CB ARG A 18 -2.723 -6.820 -27.543 1.00 61.14 C ATOM 305 CG ARG A 18 -1.875 -6.677 -28.796 1.00 43.05 C ATOM 306 CD ARG A 18 -2.508 -7.389 -29.982 1.00 3.50 C ATOM 307 NE ARG A 18 -2.352 -8.838 -29.897 1.00 65.14 N ATOM 308 CZ ARG A 18 -2.840 -9.684 -30.798 1.00 13.32 C ATOM 309 NH1 ARG A 18 -3.512 -9.227 -31.845 1.00 54.53 N ATOM 310 NH2 ARG A 18 -2.657 -10.990 -30.652 1.00 3.34 N ATOM 0 H ARG A 18 -2.476 -4.506 -26.713 1.00 15.45 H new ATOM 0 HA ARG A 18 -4.228 -5.618 -28.497 1.00 20.22 H new ATOM 0 HB2 ARG A 18 -2.091 -6.670 -26.668 1.00 61.14 H new ATOM 0 HB3 ARG A 18 -3.107 -7.839 -27.489 1.00 61.14 H new ATOM 0 HG2 ARG A 18 -1.746 -5.620 -29.031 1.00 43.05 H new ATOM 0 HG3 ARG A 18 -0.881 -7.086 -28.613 1.00 43.05 H new ATOM 0 HD2 ARG A 18 -3.568 -7.141 -30.030 1.00 3.50 H new ATOM 0 HD3 ARG A 18 -2.054 -7.029 -30.905 1.00 3.50 H new ATOM 0 HE ARG A 18 -1.840 -9.222 -29.103 1.00 65.14 H new ATOM 0 HH11 ARG A 18 -3.656 -8.224 -31.961 1.00 54.53 H new ATOM 0 HH12 ARG A 18 -3.886 -9.879 -32.535 1.00 54.53 H new ATOM 0 HH21 ARG A 18 -2.141 -11.346 -29.847 1.00 3.34 H new ATOM 0 HH22 ARG A 18 -3.032 -11.638 -31.344 1.00 3.34 H new ATOM 324 N PRO A 19 -6.266 -6.378 -27.301 1.00 30.53 N ATOM 325 CA PRO A 19 -7.480 -6.933 -26.695 1.00 21.44 C ATOM 326 C PRO A 19 -7.486 -8.458 -26.701 1.00 22.33 C ATOM 327 O PRO A 19 -8.423 -9.087 -26.209 1.00 14.40 O ATOM 328 CB PRO A 19 -8.601 -6.391 -27.585 1.00 2.23 C ATOM 329 CG PRO A 19 -7.950 -6.138 -28.901 1.00 14.42 C ATOM 330 CD PRO A 19 -6.538 -5.725 -28.592 1.00 63.01 C ATOM 0 HA PRO A 19 -7.576 -6.652 -25.646 1.00 21.44 H new ATOM 0 HB2 PRO A 19 -9.415 -7.109 -27.678 1.00 2.23 H new ATOM 0 HB3 PRO A 19 -9.028 -5.477 -27.172 1.00 2.23 H new ATOM 0 HG2 PRO A 19 -7.968 -7.033 -29.523 1.00 14.42 H new ATOM 0 HG3 PRO A 19 -8.474 -5.356 -29.452 1.00 14.42 H new ATOM 0 HD2 PRO A 19 -5.844 -6.057 -29.364 1.00 63.01 H new ATOM 0 HD3 PRO A 19 -6.442 -4.641 -28.522 1.00 63.01 H new ATOM 338 N ARG A 20 -6.434 -9.047 -27.260 1.00 22.33 N ATOM 339 CA ARG A 20 -6.319 -10.499 -27.330 1.00 42.00 C ATOM 340 C ARG A 20 -6.289 -11.110 -25.932 1.00 73.33 C ATOM 341 O ARG A 20 -7.204 -11.836 -25.541 1.00 61.43 O ATOM 342 CB ARG A 20 -5.057 -10.895 -28.098 1.00 62.34 C ATOM 343 CG ARG A 20 -4.471 -12.228 -27.661 1.00 5.41 C ATOM 344 CD ARG A 20 -5.486 -13.352 -27.790 1.00 20.22 C ATOM 345 NE ARG A 20 -5.774 -13.979 -26.503 1.00 34.42 N ATOM 346 CZ ARG A 20 -4.969 -14.858 -25.916 1.00 42.15 C ATOM 347 NH1 ARG A 20 -3.831 -15.211 -26.499 1.00 11.33 N ATOM 348 NH2 ARG A 20 -5.301 -15.385 -24.745 1.00 25.12 N ATOM 0 H ARG A 20 -5.649 -8.541 -27.671 1.00 22.33 H new ATOM 0 HA ARG A 20 -7.193 -10.883 -27.857 1.00 42.00 H new ATOM 0 HB2 ARG A 20 -5.289 -10.941 -29.162 1.00 62.34 H new ATOM 0 HB3 ARG A 20 -4.304 -10.117 -27.969 1.00 62.34 H new ATOM 0 HG2 ARG A 20 -3.594 -12.457 -28.266 1.00 5.41 H new ATOM 0 HG3 ARG A 20 -4.135 -12.157 -26.627 1.00 5.41 H new ATOM 0 HD2 ARG A 20 -6.409 -12.960 -28.217 1.00 20.22 H new ATOM 0 HD3 ARG A 20 -5.108 -14.104 -28.483 1.00 20.22 H new ATOM 0 HE ARG A 20 -6.641 -13.728 -26.028 1.00 34.42 H new ATOM 0 HH11 ARG A 20 -3.573 -14.807 -27.399 1.00 11.33 H new ATOM 0 HH12 ARG A 20 -3.214 -15.886 -26.047 1.00 11.33 H new ATOM 0 HH21 ARG A 20 -6.175 -15.116 -24.294 1.00 25.12 H new ATOM 0 HH22 ARG A 20 -4.682 -16.060 -24.296 1.00 25.12 H new ATOM 362 N HIS A 21 -5.232 -10.812 -25.184 1.00 31.13 N ATOM 363 CA HIS A 21 -5.083 -11.332 -23.829 1.00 73.31 C ATOM 364 C HIS A 21 -5.741 -10.402 -22.815 1.00 11.25 C ATOM 365 O HIS A 21 -5.940 -10.771 -21.657 1.00 52.12 O ATOM 366 CB HIS A 21 -3.604 -11.512 -23.489 1.00 65.20 C ATOM 367 CG HIS A 21 -2.836 -10.227 -23.457 1.00 3.32 C ATOM 368 ND1 HIS A 21 -1.649 -10.076 -22.771 1.00 62.02 N ATOM 369 CD2 HIS A 21 -3.091 -9.028 -24.032 1.00 62.42 C ATOM 370 CE1 HIS A 21 -1.208 -8.840 -22.925 1.00 21.20 C ATOM 371 NE2 HIS A 21 -2.065 -8.184 -23.686 1.00 43.15 N ATOM 0 H HIS A 21 -4.466 -10.213 -25.493 1.00 31.13 H new ATOM 0 HA HIS A 21 -5.579 -12.301 -23.782 1.00 73.31 H new ATOM 0 HB2 HIS A 21 -3.520 -12.000 -22.518 1.00 65.20 H new ATOM 0 HB3 HIS A 21 -3.150 -12.179 -24.222 1.00 65.20 H new ATOM 0 HD1 HIS A 21 -1.184 -10.805 -22.229 1.00 62.02 H new ATOM 0 HD2 HIS A 21 -3.943 -8.781 -24.648 1.00 62.42 H new ATOM 0 HE1 HIS A 21 -0.301 -8.435 -22.501 1.00 21.20 H new ATOM 379 N SER A 22 -6.075 -9.194 -23.257 1.00 14.35 N ATOM 380 CA SER A 22 -6.706 -8.209 -22.386 1.00 15.22 C ATOM 381 C SER A 22 -7.895 -8.818 -21.648 1.00 62.10 C ATOM 382 O SER A 22 -8.280 -8.351 -20.576 1.00 40.32 O ATOM 383 CB SER A 22 -7.164 -6.996 -23.199 1.00 62.42 C ATOM 384 OG SER A 22 -7.111 -5.812 -22.423 1.00 22.11 O ATOM 0 H SER A 22 -5.919 -8.874 -24.213 1.00 14.35 H new ATOM 0 HA SER A 22 -5.969 -7.887 -21.650 1.00 15.22 H new ATOM 0 HB2 SER A 22 -6.532 -6.885 -24.080 1.00 62.42 H new ATOM 0 HB3 SER A 22 -8.182 -7.156 -23.555 1.00 62.42 H new ATOM 0 HG SER A 22 -6.181 -5.621 -22.181 1.00 22.11 H new ATOM 390 N ARG A 23 -8.471 -9.864 -22.230 1.00 73.53 N ATOM 391 CA ARG A 23 -9.617 -10.538 -21.630 1.00 5.01 C ATOM 392 C ARG A 23 -9.204 -11.291 -20.368 1.00 54.03 C ATOM 393 O ARG A 23 -10.006 -11.471 -19.450 1.00 45.21 O ATOM 394 CB ARG A 23 -10.248 -11.507 -22.631 1.00 52.54 C ATOM 395 CG ARG A 23 -11.144 -10.827 -23.654 1.00 43.23 C ATOM 396 CD ARG A 23 -12.404 -11.636 -23.916 1.00 54.11 C ATOM 397 NE ARG A 23 -13.338 -10.927 -24.787 1.00 74.51 N ATOM 398 CZ ARG A 23 -14.080 -9.900 -24.389 1.00 3.24 C ATOM 399 NH1 ARG A 23 -13.996 -9.463 -23.140 1.00 10.43 N ATOM 400 NH2 ARG A 23 -14.907 -9.307 -25.240 1.00 44.13 N ATOM 0 H ARG A 23 -8.163 -10.264 -23.117 1.00 73.53 H new ATOM 0 HA ARG A 23 -10.351 -9.780 -21.357 1.00 5.01 H new ATOM 0 HB2 ARG A 23 -9.456 -12.043 -23.154 1.00 52.54 H new ATOM 0 HB3 ARG A 23 -10.831 -12.250 -22.087 1.00 52.54 H new ATOM 0 HG2 ARG A 23 -11.416 -9.833 -23.298 1.00 43.23 H new ATOM 0 HG3 ARG A 23 -10.596 -10.692 -24.587 1.00 43.23 H new ATOM 0 HD2 ARG A 23 -12.135 -12.589 -24.372 1.00 54.11 H new ATOM 0 HD3 ARG A 23 -12.893 -11.863 -22.969 1.00 54.11 H new ATOM 0 HE ARG A 23 -13.425 -11.238 -25.755 1.00 74.51 H new ATOM 0 HH11 ARG A 23 -13.361 -9.916 -22.483 1.00 10.43 H new ATOM 0 HH12 ARG A 23 -14.567 -8.674 -22.836 1.00 10.43 H new ATOM 0 HH21 ARG A 23 -14.974 -9.640 -26.202 1.00 44.13 H new ATOM 0 HH22 ARG A 23 -15.476 -8.518 -24.932 1.00 44.13 H new ATOM 414 N LEU A 24 -7.951 -11.729 -20.330 1.00 71.43 N ATOM 415 CA LEU A 24 -7.432 -12.464 -19.182 1.00 1.34 C ATOM 416 C LEU A 24 -6.648 -11.541 -18.254 1.00 42.24 C ATOM 417 O LEU A 24 -6.340 -11.902 -17.119 1.00 71.40 O ATOM 418 CB LEU A 24 -6.539 -13.615 -19.648 1.00 52.14 C ATOM 419 CG LEU A 24 -6.829 -14.165 -21.046 1.00 5.44 C ATOM 420 CD1 LEU A 24 -5.647 -14.974 -21.556 1.00 23.41 C ATOM 421 CD2 LEU A 24 -8.093 -15.012 -21.034 1.00 43.32 C ATOM 0 H LEU A 24 -7.275 -11.588 -21.081 1.00 71.43 H new ATOM 0 HA LEU A 24 -8.279 -12.871 -18.630 1.00 1.34 H new ATOM 0 HB2 LEU A 24 -5.502 -13.279 -19.619 1.00 52.14 H new ATOM 0 HB3 LEU A 24 -6.629 -14.432 -18.932 1.00 52.14 H new ATOM 0 HG LEU A 24 -6.986 -13.324 -21.722 1.00 5.44 H new ATOM 0 HD11 LEU A 24 -5.871 -15.357 -22.551 1.00 23.41 H new ATOM 0 HD12 LEU A 24 -4.763 -14.337 -21.603 1.00 23.41 H new ATOM 0 HD13 LEU A 24 -5.458 -15.808 -20.880 1.00 23.41 H new ATOM 0 HD21 LEU A 24 -8.284 -15.395 -22.037 1.00 43.32 H new ATOM 0 HD22 LEU A 24 -7.965 -15.847 -20.345 1.00 43.32 H new ATOM 0 HD23 LEU A 24 -8.937 -14.402 -20.712 1.00 43.32 H new ATOM 433 N GLN A 25 -6.330 -10.348 -18.746 1.00 0.51 N ATOM 434 CA GLN A 25 -5.583 -9.372 -17.960 1.00 71.41 C ATOM 435 C GLN A 25 -6.528 -8.456 -17.189 1.00 64.30 C ATOM 436 O GLN A 25 -6.235 -8.053 -16.063 1.00 52.13 O ATOM 437 CB GLN A 25 -4.676 -8.541 -18.869 1.00 1.03 C ATOM 438 CG GLN A 25 -4.874 -7.041 -18.719 1.00 33.33 C ATOM 439 CD GLN A 25 -4.361 -6.514 -17.393 1.00 73.41 C ATOM 440 OE1 GLN A 25 -3.278 -6.887 -16.941 1.00 51.22 O ATOM 441 NE2 GLN A 25 -5.139 -5.642 -16.762 1.00 25.44 N ATOM 0 H GLN A 25 -6.578 -10.034 -19.684 1.00 0.51 H new ATOM 0 HA GLN A 25 -4.967 -9.915 -17.243 1.00 71.41 H new ATOM 0 HB2 GLN A 25 -3.636 -8.785 -18.652 1.00 1.03 H new ATOM 0 HB3 GLN A 25 -4.860 -8.821 -19.906 1.00 1.03 H new ATOM 0 HG2 GLN A 25 -4.361 -6.528 -19.532 1.00 33.33 H new ATOM 0 HG3 GLN A 25 -5.935 -6.807 -18.813 1.00 33.33 H new ATOM 0 HE21 GLN A 25 -6.029 -5.361 -17.174 1.00 25.44 H new ATOM 0 HE22 GLN A 25 -4.847 -5.253 -15.865 1.00 25.44 H new ATOM 450 N ARG A 26 -7.661 -8.131 -17.803 1.00 21.54 N ATOM 451 CA ARG A 26 -8.648 -7.262 -17.174 1.00 43.51 C ATOM 452 C ARG A 26 -8.937 -7.711 -15.745 1.00 0.11 C ATOM 453 O ARG A 26 -8.682 -6.977 -14.790 1.00 32.33 O ATOM 454 CB ARG A 26 -9.942 -7.251 -17.989 1.00 35.41 C ATOM 455 CG ARG A 26 -10.985 -8.237 -17.488 1.00 31.33 C ATOM 456 CD ARG A 26 -11.906 -7.599 -16.460 1.00 35.31 C ATOM 457 NE ARG A 26 -13.282 -7.504 -16.942 1.00 22.21 N ATOM 458 CZ ARG A 26 -14.129 -8.527 -16.953 1.00 61.44 C ATOM 459 NH1 ARG A 26 -13.743 -9.716 -16.511 1.00 75.41 N ATOM 460 NH2 ARG A 26 -15.365 -8.362 -17.407 1.00 64.15 N ATOM 0 H ARG A 26 -7.918 -8.456 -18.735 1.00 21.54 H new ATOM 0 HA ARG A 26 -8.238 -6.252 -17.142 1.00 43.51 H new ATOM 0 HB2 ARG A 26 -10.365 -6.247 -17.970 1.00 35.41 H new ATOM 0 HB3 ARG A 26 -9.709 -7.479 -19.029 1.00 35.41 H new ATOM 0 HG2 ARG A 26 -11.574 -8.603 -18.329 1.00 31.33 H new ATOM 0 HG3 ARG A 26 -10.488 -9.101 -17.047 1.00 31.33 H new ATOM 0 HD2 ARG A 26 -11.884 -8.184 -15.541 1.00 35.31 H new ATOM 0 HD3 ARG A 26 -11.539 -6.603 -16.213 1.00 35.31 H new ATOM 0 HE ARG A 26 -13.610 -6.603 -17.289 1.00 22.21 H new ATOM 0 HH11 ARG A 26 -12.794 -9.847 -16.161 1.00 75.41 H new ATOM 0 HH12 ARG A 26 -14.395 -10.500 -16.520 1.00 75.41 H new ATOM 0 HH21 ARG A 26 -15.665 -7.449 -17.748 1.00 64.15 H new ATOM 0 HH22 ARG A 26 -16.015 -9.148 -17.415 1.00 64.15 H new TER 474 ARG A 26