USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 119:sc= 0.635 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 0.728 -0.587 0.481 1.00 15.42 N ATOM 2 CA PRO A 1 1.574 -0.454 -0.708 1.00 61.02 C ATOM 3 C PRO A 1 1.610 -1.732 -1.539 1.00 41.14 C ATOM 4 O PRO A 1 1.049 -2.755 -1.148 1.00 22.34 O ATOM 5 CB PRO A 1 2.958 -0.155 -0.127 1.00 22.22 C ATOM 6 CG PRO A 1 2.931 -0.746 1.240 1.00 34.44 C ATOM 7 CD PRO A 1 1.515 -0.602 1.726 1.00 53.44 C ATOM 0 H2 PRO A 1 0.184 -1.447 0.414 1.00 15.42 H new ATOM 0 H3 PRO A 1 0.063 0.185 0.511 1.00 15.42 H new ATOM 0 HA PRO A 1 1.206 0.316 -1.386 1.00 61.02 H new ATOM 0 HB2 PRO A 1 3.747 -0.599 -0.735 1.00 22.22 H new ATOM 0 HB3 PRO A 1 3.149 0.918 -0.091 1.00 22.22 H new ATOM 0 HG2 PRO A 1 3.231 -1.794 1.218 1.00 34.44 H new ATOM 0 HG3 PRO A 1 3.625 -0.229 1.902 1.00 34.44 H new ATOM 0 HD2 PRO A 1 1.226 -1.429 2.374 1.00 53.44 H new ATOM 0 HD3 PRO A 1 1.378 0.315 2.299 1.00 53.44 H new ATOM 15 N VAL A 2 2.274 -1.666 -2.689 1.00 71.02 N ATOM 16 CA VAL A 2 2.384 -2.819 -3.575 1.00 44.43 C ATOM 17 C VAL A 2 1.023 -3.213 -4.136 1.00 33.41 C ATOM 18 O VAL A 2 0.859 -4.300 -4.692 1.00 5.31 O ATOM 19 CB VAL A 2 2.998 -4.029 -2.848 1.00 24.25 C ATOM 20 CG1 VAL A 2 3.490 -5.062 -3.850 1.00 73.30 C ATOM 21 CG2 VAL A 2 4.128 -3.583 -1.932 1.00 64.10 C ATOM 0 H VAL A 2 2.744 -0.827 -3.029 1.00 71.02 H new ATOM 0 HA VAL A 2 3.040 -2.527 -4.395 1.00 44.43 H new ATOM 0 HB VAL A 2 2.225 -4.492 -2.235 1.00 24.25 H new ATOM 0 HG11 VAL A 2 3.921 -5.910 -3.317 1.00 73.30 H new ATOM 0 HG12 VAL A 2 2.654 -5.404 -4.460 1.00 73.30 H new ATOM 0 HG13 VAL A 2 4.248 -4.614 -4.492 1.00 73.30 H new ATOM 0 HG21 VAL A 2 4.550 -4.451 -1.426 1.00 64.10 H new ATOM 0 HG22 VAL A 2 4.903 -3.094 -2.522 1.00 64.10 H new ATOM 0 HG23 VAL A 2 3.741 -2.884 -1.191 1.00 64.10 H new ATOM 31 N PHE A 3 0.047 -2.324 -3.986 1.00 50.33 N ATOM 32 CA PHE A 3 -1.302 -2.579 -4.477 1.00 72.04 C ATOM 33 C PHE A 3 -1.539 -1.872 -5.809 1.00 33.33 C ATOM 34 O PHE A 3 -2.379 -2.291 -6.606 1.00 2.10 O ATOM 35 CB PHE A 3 -2.338 -2.117 -3.450 1.00 44.41 C ATOM 36 CG PHE A 3 -3.017 -3.248 -2.733 1.00 54.11 C ATOM 37 CD1 PHE A 3 -4.138 -3.856 -3.276 1.00 65.31 C ATOM 38 CD2 PHE A 3 -2.536 -3.703 -1.516 1.00 15.42 C ATOM 39 CE1 PHE A 3 -4.765 -4.898 -2.619 1.00 53.11 C ATOM 40 CE2 PHE A 3 -3.160 -4.744 -0.855 1.00 3.15 C ATOM 41 CZ PHE A 3 -4.276 -5.341 -1.406 1.00 71.52 C ATOM 0 H PHE A 3 0.165 -1.420 -3.528 1.00 50.33 H new ATOM 0 HA PHE A 3 -1.408 -3.653 -4.632 1.00 72.04 H new ATOM 0 HB2 PHE A 3 -1.850 -1.474 -2.718 1.00 44.41 H new ATOM 0 HB3 PHE A 3 -3.092 -1.512 -3.953 1.00 44.41 H new ATOM 0 HD1 PHE A 3 -4.526 -3.512 -4.223 1.00 65.31 H new ATOM 0 HD2 PHE A 3 -1.664 -3.239 -1.079 1.00 15.42 H new ATOM 0 HE1 PHE A 3 -5.636 -5.365 -3.054 1.00 53.11 H new ATOM 0 HE2 PHE A 3 -2.775 -5.090 0.093 1.00 3.15 H new ATOM 0 HZ PHE A 3 -4.766 -6.153 -0.889 1.00 71.52 H new ATOM 51 N VAL A 4 -0.793 -0.797 -6.042 1.00 54.02 N ATOM 52 CA VAL A 4 -0.921 -0.031 -7.276 1.00 61.33 C ATOM 53 C VAL A 4 0.101 -0.485 -8.313 1.00 34.51 C ATOM 54 O VAL A 4 -0.183 -0.509 -9.510 1.00 74.14 O ATOM 55 CB VAL A 4 -0.742 1.477 -7.022 1.00 40.20 C ATOM 56 CG1 VAL A 4 -1.016 2.269 -8.291 1.00 51.24 C ATOM 57 CG2 VAL A 4 -1.648 1.938 -5.890 1.00 75.54 C ATOM 0 H VAL A 4 -0.094 -0.437 -5.393 1.00 54.02 H new ATOM 0 HA VAL A 4 -1.926 -0.211 -7.657 1.00 61.33 H new ATOM 0 HB VAL A 4 0.291 1.657 -6.726 1.00 40.20 H new ATOM 0 HG11 VAL A 4 -0.884 3.333 -8.092 1.00 51.24 H new ATOM 0 HG12 VAL A 4 -0.322 1.957 -9.071 1.00 51.24 H new ATOM 0 HG13 VAL A 4 -2.039 2.085 -8.621 1.00 51.24 H new ATOM 0 HG21 VAL A 4 -1.508 3.006 -5.724 1.00 75.54 H new ATOM 0 HG22 VAL A 4 -2.688 1.745 -6.154 1.00 75.54 H new ATOM 0 HG23 VAL A 4 -1.398 1.394 -4.979 1.00 75.54 H new ATOM 67 N SER A 5 1.291 -0.846 -7.844 1.00 71.11 N ATOM 68 CA SER A 5 2.357 -1.297 -8.731 1.00 1.11 C ATOM 69 C SER A 5 2.008 -2.642 -9.360 1.00 71.30 C ATOM 70 O SER A 5 2.427 -2.946 -10.477 1.00 50.11 O ATOM 71 CB SER A 5 3.676 -1.407 -7.963 1.00 34.21 C ATOM 72 OG SER A 5 4.279 -0.135 -7.801 1.00 64.40 O ATOM 0 H SER A 5 1.541 -0.835 -6.855 1.00 71.11 H new ATOM 0 HA SER A 5 2.469 -0.561 -9.528 1.00 1.11 H new ATOM 0 HB2 SER A 5 3.495 -1.854 -6.986 1.00 34.21 H new ATOM 0 HB3 SER A 5 4.357 -2.070 -8.496 1.00 34.21 H new ATOM 0 HG SER A 5 5.119 -0.232 -7.306 1.00 64.40 H new ATOM 78 N VAL A 6 1.237 -3.446 -8.634 1.00 11.30 N ATOM 79 CA VAL A 6 0.829 -4.759 -9.120 1.00 4.42 C ATOM 80 C VAL A 6 -0.364 -4.650 -10.063 1.00 5.42 C ATOM 81 O VAL A 6 -0.588 -5.524 -10.901 1.00 3.44 O ATOM 82 CB VAL A 6 0.465 -5.700 -7.956 1.00 5.41 C ATOM 83 CG1 VAL A 6 0.000 -7.048 -8.485 1.00 3.24 C ATOM 84 CG2 VAL A 6 1.650 -5.866 -7.016 1.00 33.03 C ATOM 0 H VAL A 6 0.882 -3.211 -7.707 1.00 11.30 H new ATOM 0 HA VAL A 6 1.679 -5.174 -9.661 1.00 4.42 H new ATOM 0 HB VAL A 6 -0.356 -5.255 -7.394 1.00 5.41 H new ATOM 0 HG11 VAL A 6 -0.253 -7.700 -7.649 1.00 3.24 H new ATOM 0 HG12 VAL A 6 -0.879 -6.908 -9.115 1.00 3.24 H new ATOM 0 HG13 VAL A 6 0.798 -7.504 -9.072 1.00 3.24 H new ATOM 0 HG21 VAL A 6 1.376 -6.534 -6.199 1.00 33.03 H new ATOM 0 HG22 VAL A 6 2.492 -6.289 -7.563 1.00 33.03 H new ATOM 0 HG23 VAL A 6 1.932 -4.894 -6.611 1.00 33.03 H new ATOM 94 N TYR A 7 -1.126 -3.571 -9.921 1.00 62.11 N ATOM 95 CA TYR A 7 -2.298 -3.348 -10.759 1.00 61.23 C ATOM 96 C TYR A 7 -1.941 -2.511 -11.983 1.00 41.45 C ATOM 97 O TYR A 7 -2.626 -2.561 -13.006 1.00 44.22 O ATOM 98 CB TYR A 7 -3.400 -2.655 -9.957 1.00 12.30 C ATOM 99 CG TYR A 7 -4.773 -3.250 -10.174 1.00 51.34 C ATOM 100 CD1 TYR A 7 -5.227 -4.304 -9.392 1.00 21.21 C ATOM 101 CD2 TYR A 7 -5.617 -2.756 -11.162 1.00 61.41 C ATOM 102 CE1 TYR A 7 -6.480 -4.851 -9.588 1.00 32.32 C ATOM 103 CE2 TYR A 7 -6.872 -3.296 -11.364 1.00 74.41 C ATOM 104 CZ TYR A 7 -7.299 -4.344 -10.575 1.00 12.12 C ATOM 105 OH TYR A 7 -8.549 -4.885 -10.772 1.00 61.11 O ATOM 0 H TYR A 7 -0.953 -2.837 -9.234 1.00 62.11 H new ATOM 0 HA TYR A 7 -2.661 -4.318 -11.098 1.00 61.23 H new ATOM 0 HB2 TYR A 7 -3.154 -2.708 -8.896 1.00 12.30 H new ATOM 0 HB3 TYR A 7 -3.424 -1.599 -10.226 1.00 12.30 H new ATOM 0 HD1 TYR A 7 -4.589 -4.703 -8.617 1.00 21.21 H new ATOM 0 HD2 TYR A 7 -5.286 -1.936 -11.782 1.00 61.41 H new ATOM 0 HE1 TYR A 7 -6.817 -5.671 -8.972 1.00 32.32 H new ATOM 0 HE2 TYR A 7 -7.516 -2.900 -12.136 1.00 74.41 H new ATOM 0 HH TYR A 7 -8.998 -4.413 -11.504 1.00 61.11 H new ATOM 115 N LEU A 8 -0.864 -1.741 -11.872 1.00 23.31 N ATOM 116 CA LEU A 8 -0.413 -0.892 -12.969 1.00 61.11 C ATOM 117 C LEU A 8 0.605 -1.622 -13.840 1.00 13.01 C ATOM 118 O LEU A 8 0.961 -1.154 -14.920 1.00 53.14 O ATOM 119 CB LEU A 8 0.199 0.399 -12.423 1.00 21.13 C ATOM 120 CG LEU A 8 0.457 1.505 -13.446 1.00 64.03 C ATOM 121 CD1 LEU A 8 0.137 2.868 -12.852 1.00 72.31 C ATOM 122 CD2 LEU A 8 1.899 1.458 -13.930 1.00 64.10 C ATOM 0 H LEU A 8 -0.287 -1.687 -11.033 1.00 23.31 H new ATOM 0 HA LEU A 8 -1.279 -0.645 -13.584 1.00 61.11 H new ATOM 0 HB2 LEU A 8 -0.462 0.793 -11.651 1.00 21.13 H new ATOM 0 HB3 LEU A 8 1.144 0.153 -11.938 1.00 21.13 H new ATOM 0 HG LEU A 8 -0.198 1.342 -14.301 1.00 64.03 H new ATOM 0 HD11 LEU A 8 0.327 3.642 -13.595 1.00 72.31 H new ATOM 0 HD12 LEU A 8 -0.912 2.899 -12.556 1.00 72.31 H new ATOM 0 HD13 LEU A 8 0.766 3.041 -11.979 1.00 72.31 H new ATOM 0 HD21 LEU A 8 2.065 2.252 -14.658 1.00 64.10 H new ATOM 0 HD22 LEU A 8 2.572 1.595 -13.083 1.00 64.10 H new ATOM 0 HD23 LEU A 8 2.095 0.492 -14.396 1.00 64.10 H new ATOM 134 N ASN A 9 1.067 -2.773 -13.362 1.00 44.32 N ATOM 135 CA ASN A 9 2.043 -3.569 -14.098 1.00 41.31 C ATOM 136 C ASN A 9 1.359 -4.698 -14.862 1.00 54.25 C ATOM 137 O ASN A 9 1.673 -4.954 -16.025 1.00 11.11 O ATOM 138 CB ASN A 9 3.088 -4.146 -13.141 1.00 13.13 C ATOM 139 CG ASN A 9 3.897 -5.262 -13.772 1.00 74.34 C ATOM 140 OD1 ASN A 9 3.646 -6.442 -13.526 1.00 13.03 O ATOM 141 ND2 ASN A 9 4.874 -4.894 -14.592 1.00 50.44 N ATOM 0 H ASN A 9 0.782 -3.175 -12.469 1.00 44.32 H new ATOM 0 HA ASN A 9 2.539 -2.916 -14.816 1.00 41.31 H new ATOM 0 HB2 ASN A 9 3.760 -3.351 -12.820 1.00 13.13 H new ATOM 0 HB3 ASN A 9 2.590 -4.523 -12.248 1.00 13.13 H new ATOM 0 HD21 ASN A 9 5.452 -5.601 -15.047 1.00 50.44 H new ATOM 0 HD22 ASN A 9 5.047 -3.904 -14.767 1.00 50.44 H new ATOM 148 N ARG A 10 0.421 -5.369 -14.201 1.00 62.15 N ATOM 149 CA ARG A 10 -0.308 -6.471 -14.818 1.00 64.00 C ATOM 150 C ARG A 10 -1.351 -5.950 -15.801 1.00 54.25 C ATOM 151 O ARG A 10 -1.913 -6.712 -16.588 1.00 62.12 O ATOM 152 CB ARG A 10 -0.984 -7.326 -13.745 1.00 73.54 C ATOM 153 CG ARG A 10 -1.037 -8.806 -14.090 1.00 53.11 C ATOM 154 CD ARG A 10 -1.261 -9.659 -12.851 1.00 52.22 C ATOM 155 NE ARG A 10 -1.520 -11.056 -13.188 1.00 64.21 N ATOM 156 CZ ARG A 10 -2.654 -11.483 -13.732 1.00 64.34 C ATOM 157 NH1 ARG A 10 -3.629 -10.626 -14.000 1.00 45.43 N ATOM 158 NH2 ARG A 10 -2.814 -12.771 -14.010 1.00 42.23 N ATOM 0 H ARG A 10 0.148 -5.169 -13.239 1.00 62.15 H new ATOM 0 HA ARG A 10 0.406 -7.085 -15.366 1.00 64.00 H new ATOM 0 HB2 ARG A 10 -0.451 -7.200 -12.803 1.00 73.54 H new ATOM 0 HB3 ARG A 10 -1.999 -6.961 -13.588 1.00 73.54 H new ATOM 0 HG2 ARG A 10 -1.839 -8.985 -14.806 1.00 53.11 H new ATOM 0 HG3 ARG A 10 -0.106 -9.102 -14.573 1.00 53.11 H new ATOM 0 HD2 ARG A 10 -0.385 -9.598 -12.206 1.00 52.22 H new ATOM 0 HD3 ARG A 10 -2.102 -9.261 -12.284 1.00 52.22 H new ATOM 0 HE ARG A 10 -0.790 -11.742 -12.995 1.00 64.21 H new ATOM 0 HH11 ARG A 10 -3.510 -9.635 -13.788 1.00 45.43 H new ATOM 0 HH12 ARG A 10 -4.499 -10.957 -14.418 1.00 45.43 H new ATOM 0 HH21 ARG A 10 -2.066 -13.434 -13.806 1.00 42.23 H new ATOM 0 HH22 ARG A 10 -3.685 -13.098 -14.428 1.00 42.23 H new ATOM 172 N SER A 11 -1.606 -4.646 -15.750 1.00 74.31 N ATOM 173 CA SER A 11 -2.586 -4.024 -16.633 1.00 42.31 C ATOM 174 C SER A 11 -2.024 -3.868 -18.043 1.00 52.40 C ATOM 175 O SER A 11 -2.766 -3.897 -19.025 1.00 20.00 O ATOM 176 CB SER A 11 -3.003 -2.658 -16.084 1.00 73.11 C ATOM 177 OG SER A 11 -4.059 -2.786 -15.147 1.00 25.10 O ATOM 0 H SER A 11 -1.148 -4.000 -15.107 1.00 74.31 H new ATOM 0 HA SER A 11 -3.461 -4.672 -16.679 1.00 42.31 H new ATOM 0 HB2 SER A 11 -2.148 -2.177 -15.609 1.00 73.11 H new ATOM 0 HB3 SER A 11 -3.317 -2.013 -16.905 1.00 73.11 H new ATOM 0 HG SER A 11 -3.766 -2.447 -14.275 1.00 25.10 H new ATOM 183 N TRP A 12 -0.710 -3.702 -18.134 1.00 42.51 N ATOM 184 CA TRP A 12 -0.047 -3.540 -19.424 1.00 34.54 C ATOM 185 C TRP A 12 -0.445 -4.657 -20.383 1.00 23.02 C ATOM 186 O TRP A 12 -0.735 -4.409 -21.554 1.00 1.01 O ATOM 187 CB TRP A 12 1.471 -3.524 -19.241 1.00 42.05 C ATOM 188 CG TRP A 12 2.099 -2.214 -19.610 1.00 3.14 C ATOM 189 CD1 TRP A 12 2.907 -1.965 -20.683 1.00 14.24 C ATOM 190 CD2 TRP A 12 1.973 -0.975 -18.904 1.00 1.33 C ATOM 191 NE1 TRP A 12 3.290 -0.645 -20.686 1.00 70.32 N ATOM 192 CE2 TRP A 12 2.730 -0.016 -19.606 1.00 31.30 C ATOM 193 CE3 TRP A 12 1.293 -0.581 -17.748 1.00 40.23 C ATOM 194 CZ2 TRP A 12 2.825 1.308 -19.188 1.00 52.53 C ATOM 195 CZ3 TRP A 12 1.388 0.734 -17.335 1.00 5.41 C ATOM 196 CH2 TRP A 12 2.149 1.666 -18.054 1.00 12.54 C ATOM 0 H TRP A 12 -0.082 -3.676 -17.331 1.00 42.51 H new ATOM 0 HA TRP A 12 -0.364 -2.589 -19.852 1.00 34.54 H new ATOM 0 HB2 TRP A 12 1.707 -3.752 -18.202 1.00 42.05 H new ATOM 0 HB3 TRP A 12 1.912 -4.314 -19.849 1.00 42.05 H new ATOM 0 HD1 TRP A 12 3.201 -2.697 -21.420 1.00 14.24 H new ATOM 0 HE1 TRP A 12 3.894 -0.205 -21.380 1.00 70.32 H new ATOM 0 HE3 TRP A 12 0.704 -1.292 -17.188 1.00 40.23 H new ATOM 0 HZ2 TRP A 12 3.412 2.028 -19.740 1.00 52.53 H new ATOM 0 HZ3 TRP A 12 0.867 1.049 -16.443 1.00 5.41 H new ATOM 0 HH2 TRP A 12 2.203 2.687 -17.706 1.00 12.54 H new ATOM 207 N LEU A 13 -0.456 -5.887 -19.880 1.00 52.42 N ATOM 208 CA LEU A 13 -0.819 -7.042 -20.693 1.00 63.24 C ATOM 209 C LEU A 13 -2.171 -7.605 -20.268 1.00 11.21 C ATOM 210 O LEU A 13 -2.711 -8.503 -20.911 1.00 74.44 O ATOM 211 CB LEU A 13 0.255 -8.126 -20.582 1.00 41.01 C ATOM 212 CG LEU A 13 1.519 -7.907 -21.415 1.00 54.01 C ATOM 213 CD1 LEU A 13 2.762 -8.139 -20.570 1.00 73.03 C ATOM 214 CD2 LEU A 13 1.520 -8.821 -22.632 1.00 2.31 C ATOM 0 H LEU A 13 -0.218 -6.110 -18.914 1.00 52.42 H new ATOM 0 HA LEU A 13 -0.892 -6.716 -21.730 1.00 63.24 H new ATOM 0 HB2 LEU A 13 0.545 -8.216 -19.535 1.00 41.01 H new ATOM 0 HB3 LEU A 13 -0.187 -9.079 -20.873 1.00 41.01 H new ATOM 0 HG LEU A 13 1.529 -6.874 -21.762 1.00 54.01 H new ATOM 0 HD11 LEU A 13 3.651 -7.979 -21.179 1.00 73.03 H new ATOM 0 HD12 LEU A 13 2.767 -7.443 -19.731 1.00 73.03 H new ATOM 0 HD13 LEU A 13 2.760 -9.162 -20.193 1.00 73.03 H new ATOM 0 HD21 LEU A 13 2.426 -8.652 -23.213 1.00 2.31 H new ATOM 0 HD22 LEU A 13 1.487 -9.861 -22.306 1.00 2.31 H new ATOM 0 HD23 LEU A 13 0.648 -8.606 -23.249 1.00 2.31 H new ATOM 226 N GLY A 14 -2.714 -7.068 -19.179 1.00 51.45 N ATOM 227 CA GLY A 14 -4.000 -7.527 -18.688 1.00 1.11 C ATOM 228 C GLY A 14 -5.162 -6.921 -19.450 1.00 60.51 C ATOM 229 O GLY A 14 -6.269 -7.461 -19.441 1.00 31.24 O ATOM 0 H GLY A 14 -2.286 -6.324 -18.629 1.00 51.45 H new ATOM 0 HA2 GLY A 14 -4.047 -8.613 -18.763 1.00 1.11 H new ATOM 0 HA3 GLY A 14 -4.092 -7.276 -17.631 1.00 1.11 H new ATOM 233 N LEU A 15 -4.912 -5.797 -20.111 1.00 1.40 N ATOM 234 CA LEU A 15 -5.947 -5.115 -20.881 1.00 61.40 C ATOM 235 C LEU A 15 -5.361 -4.482 -22.139 1.00 14.42 C ATOM 236 O LEU A 15 -5.832 -3.441 -22.598 1.00 3.52 O ATOM 237 CB LEU A 15 -6.626 -4.045 -20.025 1.00 45.40 C ATOM 238 CG LEU A 15 -8.099 -4.283 -19.695 1.00 75.35 C ATOM 239 CD1 LEU A 15 -8.900 -4.517 -20.967 1.00 42.34 C ATOM 240 CD2 LEU A 15 -8.249 -5.462 -18.745 1.00 33.20 C ATOM 0 H LEU A 15 -4.001 -5.338 -20.130 1.00 1.40 H new ATOM 0 HA LEU A 15 -6.689 -5.855 -21.181 1.00 61.40 H new ATOM 0 HB2 LEU A 15 -6.075 -3.954 -19.089 1.00 45.40 H new ATOM 0 HB3 LEU A 15 -6.540 -3.088 -20.540 1.00 45.40 H new ATOM 0 HG LEU A 15 -8.489 -3.393 -19.202 1.00 75.35 H new ATOM 0 HD11 LEU A 15 -9.946 -4.685 -20.712 1.00 42.34 H new ATOM 0 HD12 LEU A 15 -8.819 -3.643 -21.614 1.00 42.34 H new ATOM 0 HD13 LEU A 15 -8.509 -5.391 -21.488 1.00 42.34 H new ATOM 0 HD21 LEU A 15 -9.304 -5.617 -18.521 1.00 33.20 H new ATOM 0 HD22 LEU A 15 -7.842 -6.359 -19.211 1.00 33.20 H new ATOM 0 HD23 LEU A 15 -7.708 -5.256 -17.821 1.00 33.20 H new ATOM 252 N ARG A 16 -4.334 -5.118 -22.692 1.00 52.55 N ATOM 253 CA ARG A 16 -3.685 -4.616 -23.898 1.00 32.40 C ATOM 254 C ARG A 16 -3.323 -3.142 -23.747 1.00 41.24 C ATOM 255 O ARG A 16 -3.504 -2.350 -24.672 1.00 53.42 O ATOM 256 CB ARG A 16 -4.598 -4.807 -25.111 1.00 23.11 C ATOM 257 CG ARG A 16 -5.204 -6.198 -25.204 1.00 51.33 C ATOM 258 CD ARG A 16 -6.029 -6.362 -26.471 1.00 41.12 C ATOM 259 NE ARG A 16 -5.237 -6.900 -27.574 1.00 41.41 N ATOM 260 CZ ARG A 16 -5.653 -6.922 -28.835 1.00 51.34 C ATOM 261 NH1 ARG A 16 -6.846 -6.438 -29.152 1.00 35.33 N ATOM 262 NH2 ARG A 16 -4.875 -7.428 -29.783 1.00 43.44 N ATOM 0 H ARG A 16 -3.933 -5.981 -22.325 1.00 52.55 H new ATOM 0 HA ARG A 16 -2.767 -5.184 -24.050 1.00 32.40 H new ATOM 0 HB2 ARG A 16 -5.402 -4.072 -25.070 1.00 23.11 H new ATOM 0 HB3 ARG A 16 -4.029 -4.606 -26.019 1.00 23.11 H new ATOM 0 HG2 ARG A 16 -4.410 -6.944 -25.187 1.00 51.33 H new ATOM 0 HG3 ARG A 16 -5.833 -6.381 -24.333 1.00 51.33 H new ATOM 0 HD2 ARG A 16 -6.871 -7.025 -26.272 1.00 41.12 H new ATOM 0 HD3 ARG A 16 -6.445 -5.397 -26.760 1.00 41.12 H new ATOM 0 HE ARG A 16 -4.314 -7.280 -27.364 1.00 41.41 H new ATOM 0 HH11 ARG A 16 -7.447 -6.047 -28.426 1.00 35.33 H new ATOM 0 HH12 ARG A 16 -7.163 -6.456 -30.121 1.00 35.33 H new ATOM 0 HH21 ARG A 16 -3.956 -7.801 -29.544 1.00 43.44 H new ATOM 0 HH22 ARG A 16 -5.196 -7.444 -30.751 1.00 43.44 H new ATOM 276 N PHE A 17 -2.810 -2.780 -22.576 1.00 34.42 N ATOM 277 CA PHE A 17 -2.424 -1.401 -22.303 1.00 40.01 C ATOM 278 C PHE A 17 -3.648 -0.490 -22.270 1.00 45.22 C ATOM 279 O PHE A 17 -3.637 0.604 -22.836 1.00 43.13 O ATOM 280 CB PHE A 17 -1.435 -0.907 -23.361 1.00 61.51 C ATOM 281 CG PHE A 17 -0.485 -1.970 -23.836 1.00 13.11 C ATOM 282 CD1 PHE A 17 0.567 -2.385 -23.035 1.00 72.25 C ATOM 283 CD2 PHE A 17 -0.645 -2.554 -25.082 1.00 40.22 C ATOM 284 CE1 PHE A 17 1.442 -3.362 -23.470 1.00 64.03 C ATOM 285 CE2 PHE A 17 0.227 -3.532 -25.522 1.00 44.43 C ATOM 286 CZ PHE A 17 1.272 -3.937 -24.715 1.00 12.23 C ATOM 0 H PHE A 17 -2.652 -3.423 -21.800 1.00 34.42 H new ATOM 0 HA PHE A 17 -1.944 -1.371 -21.325 1.00 40.01 H new ATOM 0 HB2 PHE A 17 -1.991 -0.520 -24.215 1.00 61.51 H new ATOM 0 HB3 PHE A 17 -0.862 -0.075 -22.951 1.00 61.51 H new ATOM 0 HD1 PHE A 17 0.704 -1.940 -22.061 1.00 72.25 H new ATOM 0 HD2 PHE A 17 -1.461 -2.241 -25.717 1.00 40.22 H new ATOM 0 HE1 PHE A 17 2.259 -3.676 -22.837 1.00 64.03 H new ATOM 0 HE2 PHE A 17 0.091 -3.979 -26.496 1.00 44.43 H new ATOM 0 HZ PHE A 17 1.955 -4.701 -25.056 1.00 12.23 H new ATOM 296 N LEU A 18 -4.701 -0.948 -21.604 1.00 33.50 N ATOM 297 CA LEU A 18 -5.934 -0.176 -21.497 1.00 12.03 C ATOM 298 C LEU A 18 -6.315 0.041 -20.036 1.00 12.32 C ATOM 299 O LEU A 18 -6.850 1.089 -19.673 1.00 33.12 O ATOM 300 CB LEU A 18 -7.071 -0.888 -22.232 1.00 30.24 C ATOM 301 CG LEU A 18 -8.238 -0.006 -22.679 1.00 25.33 C ATOM 302 CD1 LEU A 18 -7.795 0.948 -23.777 1.00 2.23 C ATOM 303 CD2 LEU A 18 -9.403 -0.863 -23.152 1.00 42.10 C ATOM 0 H LEU A 18 -4.726 -1.851 -21.129 1.00 33.50 H new ATOM 0 HA LEU A 18 -5.765 0.797 -21.958 1.00 12.03 H new ATOM 0 HB2 LEU A 18 -6.656 -1.380 -23.112 1.00 30.24 H new ATOM 0 HB3 LEU A 18 -7.462 -1.672 -21.583 1.00 30.24 H new ATOM 0 HG LEU A 18 -8.571 0.585 -21.825 1.00 25.33 H new ATOM 0 HD11 LEU A 18 -8.638 1.568 -24.083 1.00 2.23 H new ATOM 0 HD12 LEU A 18 -6.993 1.585 -23.404 1.00 2.23 H new ATOM 0 HD13 LEU A 18 -7.436 0.376 -24.633 1.00 2.23 H new ATOM 0 HD21 LEU A 18 -10.224 -0.219 -23.466 1.00 42.10 H new ATOM 0 HD22 LEU A 18 -9.084 -1.480 -23.992 1.00 42.10 H new ATOM 0 HD23 LEU A 18 -9.737 -1.505 -22.337 1.00 42.10 H new ATOM 315 N ARG A 19 -6.034 -0.955 -19.202 1.00 0.41 N ATOM 316 CA ARG A 19 -6.346 -0.872 -17.780 1.00 53.12 C ATOM 317 C ARG A 19 -5.324 -0.007 -17.048 1.00 61.34 C ATOM 318 O ARG A 19 -5.592 0.501 -15.960 1.00 24.41 O ATOM 319 CB ARG A 19 -6.383 -2.271 -17.162 1.00 43.21 C ATOM 320 CG ARG A 19 -6.849 -2.286 -15.715 1.00 41.55 C ATOM 321 CD ARG A 19 -8.336 -1.989 -15.606 1.00 74.45 C ATOM 322 NE ARG A 19 -9.082 -3.124 -15.068 1.00 53.23 N ATOM 323 CZ ARG A 19 -10.406 -3.146 -14.955 1.00 63.11 C ATOM 324 NH1 ARG A 19 -11.125 -2.101 -15.341 1.00 30.22 N ATOM 325 NH2 ARG A 19 -11.012 -4.215 -14.456 1.00 31.35 N ATOM 0 H ARG A 19 -5.591 -1.829 -19.486 1.00 0.41 H new ATOM 0 HA ARG A 19 -7.328 -0.410 -17.675 1.00 53.12 H new ATOM 0 HB2 ARG A 19 -7.044 -2.903 -17.754 1.00 43.21 H new ATOM 0 HB3 ARG A 19 -5.387 -2.710 -17.219 1.00 43.21 H new ATOM 0 HG2 ARG A 19 -6.638 -3.260 -15.274 1.00 41.55 H new ATOM 0 HG3 ARG A 19 -6.287 -1.548 -15.143 1.00 41.55 H new ATOM 0 HD2 ARG A 19 -8.486 -1.120 -14.966 1.00 74.45 H new ATOM 0 HD3 ARG A 19 -8.727 -1.731 -16.590 1.00 74.45 H new ATOM 0 HE ARG A 19 -8.558 -3.944 -14.762 1.00 53.23 H new ATOM 0 HH11 ARG A 19 -10.662 -1.278 -15.726 1.00 30.22 H new ATOM 0 HH12 ARG A 19 -12.141 -2.121 -15.253 1.00 30.22 H new ATOM 0 HH21 ARG A 19 -10.462 -5.021 -14.159 1.00 31.35 H new ATOM 0 HH22 ARG A 19 -12.028 -4.231 -14.369 1.00 31.35 H new ATOM 339 N ALA A 20 -4.152 0.155 -17.654 1.00 20.42 N ATOM 340 CA ALA A 20 -3.090 0.958 -17.061 1.00 14.42 C ATOM 341 C ALA A 20 -3.025 2.340 -17.702 1.00 0.40 C ATOM 342 O ALA A 20 -2.832 3.346 -17.017 1.00 21.44 O ATOM 343 CB ALA A 20 -1.752 0.248 -17.196 1.00 61.33 C ATOM 0 H ALA A 20 -3.914 -0.259 -18.555 1.00 20.42 H new ATOM 0 HA ALA A 20 -3.314 1.087 -16.002 1.00 14.42 H new ATOM 0 HB1 ALA A 20 -0.969 0.860 -16.749 1.00 61.33 H new ATOM 0 HB2 ALA A 20 -1.797 -0.714 -16.685 1.00 61.33 H new ATOM 0 HB3 ALA A 20 -1.530 0.088 -18.251 1.00 61.33 H new ATOM 349 N LEU A 21 -3.186 2.384 -19.020 1.00 10.22 N ATOM 350 CA LEU A 21 -3.145 3.644 -19.754 1.00 64.03 C ATOM 351 C LEU A 21 -4.291 4.558 -19.333 1.00 61.21 C ATOM 352 O LEU A 21 -4.280 5.755 -19.619 1.00 12.33 O ATOM 353 CB LEU A 21 -3.213 3.382 -21.260 1.00 30.22 C ATOM 354 CG LEU A 21 -2.571 4.442 -22.156 1.00 14.04 C ATOM 355 CD1 LEU A 21 -1.669 3.790 -23.192 1.00 13.20 C ATOM 356 CD2 LEU A 21 -3.641 5.287 -22.832 1.00 70.45 C ATOM 0 H LEU A 21 -3.346 1.562 -19.602 1.00 10.22 H new ATOM 0 HA LEU A 21 -2.204 4.142 -19.520 1.00 64.03 H new ATOM 0 HB2 LEU A 21 -2.734 2.424 -21.464 1.00 30.22 H new ATOM 0 HB3 LEU A 21 -4.261 3.281 -21.544 1.00 30.22 H new ATOM 0 HG LEU A 21 -1.960 5.096 -21.534 1.00 14.04 H new ATOM 0 HD11 LEU A 21 -1.221 4.560 -23.820 1.00 13.20 H new ATOM 0 HD12 LEU A 21 -0.882 3.230 -22.688 1.00 13.20 H new ATOM 0 HD13 LEU A 21 -2.257 3.113 -23.811 1.00 13.20 H new ATOM 0 HD21 LEU A 21 -3.166 6.036 -23.466 1.00 70.45 H new ATOM 0 HD22 LEU A 21 -4.279 4.647 -23.442 1.00 70.45 H new ATOM 0 HD23 LEU A 21 -4.245 5.784 -22.073 1.00 70.45 H new ATOM 368 N ARG A 22 -5.277 3.985 -18.651 1.00 12.23 N ATOM 369 CA ARG A 22 -6.430 4.748 -18.189 1.00 53.50 C ATOM 370 C ARG A 22 -6.259 5.164 -16.731 1.00 31.43 C ATOM 371 O ARG A 22 -7.033 5.966 -16.207 1.00 53.13 O ATOM 372 CB ARG A 22 -7.710 3.926 -18.349 1.00 54.24 C ATOM 373 CG ARG A 22 -8.468 4.223 -19.633 1.00 13.31 C ATOM 374 CD ARG A 22 -7.632 3.899 -20.861 1.00 54.32 C ATOM 375 NE ARG A 22 -7.097 5.103 -21.492 1.00 21.21 N ATOM 376 CZ ARG A 22 -7.806 5.890 -22.293 1.00 1.42 C ATOM 377 NH1 ARG A 22 -9.073 5.603 -22.559 1.00 4.00 N ATOM 378 NH2 ARG A 22 -7.248 6.968 -22.829 1.00 51.40 N ATOM 0 H ARG A 22 -5.301 2.995 -18.406 1.00 12.23 H new ATOM 0 HA ARG A 22 -6.506 5.648 -18.799 1.00 53.50 H new ATOM 0 HB2 ARG A 22 -7.457 2.866 -18.323 1.00 54.24 H new ATOM 0 HB3 ARG A 22 -8.364 4.118 -17.498 1.00 54.24 H new ATOM 0 HG2 ARG A 22 -9.390 3.642 -19.655 1.00 13.31 H new ATOM 0 HG3 ARG A 22 -8.754 5.275 -19.653 1.00 13.31 H new ATOM 0 HD2 ARG A 22 -6.810 3.243 -20.577 1.00 54.32 H new ATOM 0 HD3 ARG A 22 -8.242 3.353 -21.581 1.00 54.32 H new ATOM 0 HE ARG A 22 -6.126 5.353 -21.307 1.00 21.21 H new ATOM 0 HH11 ARG A 22 -9.506 4.776 -22.148 1.00 4.00 H new ATOM 0 HH12 ARG A 22 -9.615 6.209 -23.175 1.00 4.00 H new ATOM 0 HH21 ARG A 22 -6.274 7.193 -22.626 1.00 51.40 H new ATOM 0 HH22 ARG A 22 -7.793 7.572 -23.444 1.00 51.40 H new ATOM 392 N LEU A 23 -5.241 4.612 -16.080 1.00 20.23 N ATOM 393 CA LEU A 23 -4.968 4.924 -14.681 1.00 43.02 C ATOM 394 C LEU A 23 -3.768 5.858 -14.556 1.00 55.20 C ATOM 395 O LEU A 23 -3.633 6.582 -13.569 1.00 33.32 O ATOM 396 CB LEU A 23 -4.712 3.639 -13.892 1.00 31.12 C ATOM 397 CG LEU A 23 -4.743 3.770 -12.369 1.00 23.54 C ATOM 398 CD1 LEU A 23 -6.140 3.492 -11.837 1.00 32.21 C ATOM 399 CD2 LEU A 23 -3.731 2.828 -11.732 1.00 61.32 C ATOM 0 H LEU A 23 -4.591 3.946 -16.498 1.00 20.23 H new ATOM 0 HA LEU A 23 -5.842 5.428 -14.269 1.00 43.02 H new ATOM 0 HB2 LEU A 23 -5.456 2.900 -14.188 1.00 31.12 H new ATOM 0 HB3 LEU A 23 -3.738 3.245 -14.183 1.00 31.12 H new ATOM 0 HG LEU A 23 -4.474 4.793 -12.106 1.00 23.54 H new ATOM 0 HD11 LEU A 23 -6.142 3.590 -10.751 1.00 32.21 H new ATOM 0 HD12 LEU A 23 -6.842 4.206 -12.267 1.00 32.21 H new ATOM 0 HD13 LEU A 23 -6.439 2.480 -12.110 1.00 32.21 H new ATOM 0 HD21 LEU A 23 -3.767 2.935 -10.648 1.00 61.32 H new ATOM 0 HD22 LEU A 23 -3.970 1.800 -12.004 1.00 61.32 H new ATOM 0 HD23 LEU A 23 -2.731 3.074 -12.088 1.00 61.32 H new ATOM 411 N ILE A 24 -2.902 5.839 -15.563 1.00 72.33 N ATOM 412 CA ILE A 24 -1.716 6.686 -15.567 1.00 55.41 C ATOM 413 C ILE A 24 -1.975 7.990 -16.315 1.00 62.35 C ATOM 414 O ILE A 24 -1.237 8.962 -16.160 1.00 11.33 O ATOM 415 CB ILE A 24 -0.514 5.969 -16.208 1.00 43.21 C ATOM 416 CG1 ILE A 24 -0.193 4.682 -15.445 1.00 13.42 C ATOM 417 CG2 ILE A 24 0.697 6.889 -16.238 1.00 4.42 C ATOM 418 CD1 ILE A 24 -0.020 3.476 -16.340 1.00 72.34 C ATOM 0 H ILE A 24 -2.999 5.246 -16.387 1.00 72.33 H new ATOM 0 HA ILE A 24 -1.482 6.907 -14.526 1.00 55.41 H new ATOM 0 HB ILE A 24 -0.772 5.706 -17.234 1.00 43.21 H new ATOM 0 HG12 ILE A 24 0.720 4.830 -14.868 1.00 13.42 H new ATOM 0 HG13 ILE A 24 -0.993 4.483 -14.732 1.00 13.42 H new ATOM 0 HG21 ILE A 24 1.539 6.368 -16.694 1.00 4.42 H new ATOM 0 HG22 ILE A 24 0.463 7.780 -16.821 1.00 4.42 H new ATOM 0 HG23 ILE A 24 0.958 7.180 -15.221 1.00 4.42 H new ATOM 0 HD11 ILE A 24 0.206 2.600 -15.731 1.00 72.34 H new ATOM 0 HD12 ILE A 24 -0.940 3.302 -16.899 1.00 72.34 H new ATOM 0 HD13 ILE A 24 0.799 3.654 -17.037 1.00 72.34 H new ATOM 430 N GLN A 25 -3.028 8.001 -17.126 1.00 41.33 N ATOM 431 CA GLN A 25 -3.384 9.186 -17.898 1.00 51.00 C ATOM 432 C GLN A 25 -4.565 9.914 -17.264 1.00 21.10 C ATOM 433 O GLN A 25 -4.839 11.071 -17.585 1.00 33.53 O ATOM 434 CB GLN A 25 -3.722 8.799 -19.339 1.00 12.51 C ATOM 435 CG GLN A 25 -3.581 9.947 -20.326 1.00 12.12 C ATOM 436 CD GLN A 25 -3.611 9.483 -21.769 1.00 25.04 C ATOM 437 OE1 GLN A 25 -4.618 8.957 -22.243 1.00 43.14 O ATOM 438 NE2 GLN A 25 -2.503 9.676 -22.475 1.00 60.44 N ATOM 0 H GLN A 25 -3.649 7.204 -17.266 1.00 41.33 H new ATOM 0 HA GLN A 25 -2.526 9.858 -17.902 1.00 51.00 H new ATOM 0 HB2 GLN A 25 -3.071 7.982 -19.649 1.00 12.51 H new ATOM 0 HB3 GLN A 25 -4.744 8.423 -19.375 1.00 12.51 H new ATOM 0 HG2 GLN A 25 -4.386 10.663 -20.162 1.00 12.12 H new ATOM 0 HG3 GLN A 25 -2.644 10.471 -20.136 1.00 12.12 H new ATOM 0 HE21 GLN A 25 -1.692 10.116 -22.041 1.00 60.44 H new ATOM 0 HE22 GLN A 25 -2.463 9.384 -23.452 1.00 60.44 H new ATOM 447 N PHE A 26 -5.261 9.229 -16.363 1.00 1.14 N ATOM 448 CA PHE A 26 -6.414 9.810 -15.684 1.00 44.12 C ATOM 449 C PHE A 26 -6.013 11.060 -14.905 1.00 74.25 C ATOM 450 O PHE A 26 -6.784 12.014 -14.803 1.00 74.12 O ATOM 451 CB PHE A 26 -7.045 8.786 -14.738 1.00 42.33 C ATOM 452 CG PHE A 26 -8.058 9.380 -13.802 1.00 55.14 C ATOM 453 CD1 PHE A 26 -9.030 10.249 -14.273 1.00 21.13 C ATOM 454 CD2 PHE A 26 -8.040 9.070 -12.452 1.00 64.21 C ATOM 455 CE1 PHE A 26 -9.964 10.797 -13.414 1.00 74.23 C ATOM 456 CE2 PHE A 26 -8.972 9.614 -11.589 1.00 43.21 C ATOM 457 CZ PHE A 26 -9.935 10.480 -12.070 1.00 65.35 C ATOM 0 H PHE A 26 -5.047 8.271 -16.086 1.00 1.14 H new ATOM 0 HA PHE A 26 -7.145 10.094 -16.441 1.00 44.12 H new ATOM 0 HB2 PHE A 26 -7.522 8.004 -15.328 1.00 42.33 H new ATOM 0 HB3 PHE A 26 -6.258 8.309 -14.154 1.00 42.33 H new ATOM 0 HD1 PHE A 26 -9.058 10.501 -15.323 1.00 21.13 H new ATOM 0 HD2 PHE A 26 -7.289 8.395 -12.069 1.00 64.21 H new ATOM 0 HE1 PHE A 26 -10.716 11.473 -13.794 1.00 74.23 H new ATOM 0 HE2 PHE A 26 -8.948 9.362 -10.539 1.00 43.21 H new ATOM 0 HZ PHE A 26 -10.663 10.908 -11.397 1.00 65.35 H new ATOM 467 N SER A 27 -4.802 11.046 -14.358 1.00 35.14 N ATOM 468 CA SER A 27 -4.300 12.175 -13.584 1.00 54.50 C ATOM 469 C SER A 27 -3.738 13.256 -14.503 1.00 15.12 C ATOM 470 O SER A 27 -3.795 14.444 -14.187 1.00 52.15 O ATOM 471 CB SER A 27 -3.221 11.711 -12.605 1.00 21.42 C ATOM 472 OG SER A 27 -3.763 10.846 -11.621 1.00 4.40 O ATOM 0 H SER A 27 -4.150 10.265 -14.436 1.00 35.14 H new ATOM 0 HA SER A 27 -5.133 12.597 -13.021 1.00 54.50 H new ATOM 0 HB2 SER A 27 -2.429 11.197 -13.149 1.00 21.42 H new ATOM 0 HB3 SER A 27 -2.767 12.576 -12.123 1.00 21.42 H new ATOM 0 HG SER A 27 -3.053 10.562 -11.008 1.00 4.40 H new ATOM 478 N GLU A 28 -3.196 12.833 -15.641 1.00 12.44 N ATOM 479 CA GLU A 28 -2.623 13.765 -16.605 1.00 61.20 C ATOM 480 C GLU A 28 -2.867 13.287 -18.034 1.00 3.33 C ATOM 481 O GLU A 28 -2.584 14.003 -18.994 1.00 71.42 O ATOM 482 CB GLU A 28 -1.121 13.928 -16.359 1.00 55.14 C ATOM 483 CG GLU A 28 -0.792 14.828 -15.180 1.00 61.22 C ATOM 484 CD GLU A 28 0.394 15.733 -15.450 1.00 64.25 C ATOM 485 OE1 GLU A 28 0.383 16.432 -16.486 1.00 32.44 O ATOM 486 OE2 GLU A 28 1.334 15.742 -14.628 1.00 13.21 O ATOM 0 H GLU A 28 -3.142 11.853 -15.917 1.00 12.44 H new ATOM 0 HA GLU A 28 -3.112 14.730 -16.474 1.00 61.20 H new ATOM 0 HB2 GLU A 28 -0.680 12.946 -16.189 1.00 55.14 H new ATOM 0 HB3 GLU A 28 -0.656 14.335 -17.257 1.00 55.14 H new ATOM 0 HG2 GLU A 28 -1.663 15.438 -14.940 1.00 61.22 H new ATOM 0 HG3 GLU A 28 -0.583 14.212 -14.305 1.00 61.22 H new TER 493 GLU A 28