USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=9 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= -1.62 K(o=-2.6,f=-5.8!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.3 K(o=-2.6,f=-3.3) USER MOD Set 1.3: A 22 SER OG : rot 58:sc= 1.29 USER MOD Single : A 1 TYR N :NH3+ 167:sc= -0.0706 (180deg=-0.206) 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= -1.42 K(o=-1.4,f=-0.66) USER MOD Single : A 6 HIS : no HD1:sc= -0.129 X(o=-0.13,f=-0.32) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc=-0.00353 USER MOD Single : A 15 SER OG : rot 180:sc= -0.775 USER MOD Single : A 25 GLN : amide:sc= -6.8! C(o=-6.8!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 4.291 -1.043 -0.946 1.00 74.31 N ATOM 2 CA TYR A 1 2.915 -0.929 -1.416 1.00 42.35 C ATOM 3 C TYR A 1 2.677 0.424 -2.080 1.00 44.31 C ATOM 4 O TYR A 1 1.554 0.927 -2.106 1.00 33.02 O ATOM 5 CB TYR A 1 1.939 -1.118 -0.254 1.00 42.21 C ATOM 6 CG TYR A 1 2.189 -0.179 0.905 1.00 75.22 C ATOM 7 CD1 TYR A 1 1.593 1.075 0.949 1.00 55.33 C ATOM 8 CD2 TYR A 1 3.021 -0.546 1.955 1.00 34.02 C ATOM 9 CE1 TYR A 1 1.818 1.937 2.005 1.00 31.30 C ATOM 10 CE2 TYR A 1 3.250 0.308 3.016 1.00 5.12 C ATOM 11 CZ TYR A 1 2.647 1.548 3.037 1.00 42.35 C ATOM 12 OH TYR A 1 2.875 2.403 4.091 1.00 32.40 O ATOM 0 H1 TYR A 1 4.374 -1.863 -0.312 1.00 74.31 H new ATOM 0 H2 TYR A 1 4.927 -1.168 -1.760 1.00 74.31 H new ATOM 0 H3 TYR A 1 4.555 -0.179 -0.431 1.00 74.31 H new ATOM 0 HA TYR A 1 2.745 -1.712 -2.155 1.00 42.35 H new ATOM 0 HB2 TYR A 1 0.922 -0.971 -0.617 1.00 42.21 H new ATOM 0 HB3 TYR A 1 2.005 -2.146 0.101 1.00 42.21 H new ATOM 0 HD1 TYR A 1 0.942 1.382 0.143 1.00 55.33 H new ATOM 0 HD2 TYR A 1 3.497 -1.515 1.941 1.00 34.02 H new ATOM 0 HE1 TYR A 1 1.348 2.909 2.023 1.00 31.30 H new ATOM 0 HE2 TYR A 1 3.898 0.006 3.825 1.00 5.12 H new ATOM 0 HH TYR A 1 3.480 1.977 4.733 1.00 32.40 H new ATOM 22 N TYR A 2 3.743 1.008 -2.616 1.00 42.13 N ATOM 23 CA TYR A 2 3.653 2.304 -3.279 1.00 74.31 C ATOM 24 C TYR A 2 3.597 2.138 -4.795 1.00 25.33 C ATOM 25 O TYR A 2 2.872 2.855 -5.484 1.00 14.13 O ATOM 26 CB TYR A 2 4.845 3.181 -2.894 1.00 54.50 C ATOM 27 CG TYR A 2 6.010 2.404 -2.326 1.00 4.24 C ATOM 28 CD1 TYR A 2 6.295 2.436 -0.966 1.00 12.11 C ATOM 29 CD2 TYR A 2 6.828 1.639 -3.148 1.00 31.10 C ATOM 30 CE1 TYR A 2 7.359 1.728 -0.442 1.00 2.20 C ATOM 31 CE2 TYR A 2 7.893 0.927 -2.633 1.00 24.33 C ATOM 32 CZ TYR A 2 8.155 0.975 -1.279 1.00 62.43 C ATOM 33 OH TYR A 2 9.217 0.268 -0.762 1.00 74.33 O ATOM 0 H TYR A 2 4.680 0.605 -2.604 1.00 42.13 H new ATOM 0 HA TYR A 2 2.733 2.788 -2.951 1.00 74.31 H new ATOM 0 HB2 TYR A 2 5.180 3.731 -3.774 1.00 54.50 H new ATOM 0 HB3 TYR A 2 4.520 3.920 -2.161 1.00 54.50 H new ATOM 0 HD1 TYR A 2 5.674 3.025 -0.307 1.00 12.11 H new ATOM 0 HD2 TYR A 2 6.627 1.601 -4.208 1.00 31.10 H new ATOM 0 HE1 TYR A 2 7.566 1.764 0.617 1.00 2.20 H new ATOM 0 HE2 TYR A 2 8.518 0.336 -3.286 1.00 24.33 H new ATOM 0 HH TYR A 2 9.675 -0.210 -1.485 1.00 74.33 H new ATOM 43 N HIS A 3 4.370 1.185 -5.308 1.00 1.34 N ATOM 44 CA HIS A 3 4.409 0.923 -6.742 1.00 25.52 C ATOM 45 C HIS A 3 3.002 0.727 -7.297 1.00 51.01 C ATOM 46 O HIS A 3 2.774 0.859 -8.500 1.00 22.12 O ATOM 47 CB HIS A 3 5.261 -0.314 -7.032 1.00 41.30 C ATOM 48 CG HIS A 3 6.352 -0.069 -8.029 1.00 74.11 C ATOM 49 ND1 HIS A 3 7.097 1.091 -8.060 1.00 75.24 N ATOM 50 CD2 HIS A 3 6.823 -0.844 -9.034 1.00 32.33 C ATOM 51 CE1 HIS A 3 7.978 1.019 -9.042 1.00 54.31 C ATOM 52 NE2 HIS A 3 7.833 -0.145 -9.648 1.00 74.41 N ATOM 0 H HIS A 3 4.977 0.582 -4.752 1.00 1.34 H new ATOM 0 HA HIS A 3 4.857 1.787 -7.233 1.00 25.52 H new ATOM 0 HB2 HIS A 3 5.704 -0.667 -6.101 1.00 41.30 H new ATOM 0 HB3 HIS A 3 4.616 -1.111 -7.400 1.00 41.30 H new ATOM 0 HD2 HIS A 3 6.470 -1.829 -9.303 1.00 32.33 H new ATOM 0 HE1 HIS A 3 8.695 1.783 -9.304 1.00 54.31 H new ATOM 0 HE2 HIS A 3 8.382 -0.472 -10.443 1.00 74.41 H new ATOM 60 N PHE A 4 2.061 0.411 -6.413 1.00 40.04 N ATOM 61 CA PHE A 4 0.676 0.195 -6.816 1.00 0.44 C ATOM 62 C PHE A 4 0.089 1.456 -7.444 1.00 5.33 C ATOM 63 O PHE A 4 -0.951 1.409 -8.100 1.00 11.23 O ATOM 64 CB PHE A 4 -0.167 -0.227 -5.611 1.00 32.32 C ATOM 65 CG PHE A 4 -1.000 -1.452 -5.862 1.00 2.01 C ATOM 66 CD1 PHE A 4 -0.403 -2.649 -6.224 1.00 54.02 C ATOM 67 CD2 PHE A 4 -2.379 -1.406 -5.736 1.00 41.11 C ATOM 68 CE1 PHE A 4 -1.167 -3.778 -6.456 1.00 4.13 C ATOM 69 CE2 PHE A 4 -3.147 -2.532 -5.966 1.00 11.41 C ATOM 70 CZ PHE A 4 -2.540 -3.719 -6.327 1.00 54.33 C ATOM 0 H PHE A 4 2.232 0.299 -5.414 1.00 40.04 H new ATOM 0 HA PHE A 4 0.660 -0.602 -7.560 1.00 0.44 H new ATOM 0 HB2 PHE A 4 0.493 -0.413 -4.763 1.00 32.32 H new ATOM 0 HB3 PHE A 4 -0.823 0.597 -5.330 1.00 32.32 H new ATOM 0 HD1 PHE A 4 0.671 -2.701 -6.326 1.00 54.02 H new ATOM 0 HD2 PHE A 4 -2.859 -0.480 -5.455 1.00 41.11 H new ATOM 0 HE1 PHE A 4 -0.690 -4.705 -6.738 1.00 4.13 H new ATOM 0 HE2 PHE A 4 -4.221 -2.484 -5.863 1.00 11.41 H new ATOM 0 HZ PHE A 4 -3.139 -4.599 -6.508 1.00 54.33 H new ATOM 80 N TRP A 5 0.764 2.581 -7.237 1.00 43.34 N ATOM 81 CA TRP A 5 0.310 3.856 -7.783 1.00 23.43 C ATOM 82 C TRP A 5 0.397 3.858 -9.305 1.00 11.11 C ATOM 83 O TRP A 5 -0.451 4.439 -9.984 1.00 5.33 O ATOM 84 CB TRP A 5 1.142 5.004 -7.210 1.00 45.22 C ATOM 85 CG TRP A 5 2.521 5.086 -7.792 1.00 41.44 C ATOM 86 CD1 TRP A 5 3.397 4.054 -7.975 1.00 14.32 C ATOM 87 CD2 TRP A 5 3.183 6.265 -8.266 1.00 75.40 C ATOM 88 NE1 TRP A 5 4.563 4.520 -8.533 1.00 75.14 N ATOM 89 CE2 TRP A 5 4.456 5.872 -8.723 1.00 1.43 C ATOM 90 CE3 TRP A 5 2.822 7.612 -8.351 1.00 3.12 C ATOM 91 CZ2 TRP A 5 5.368 6.780 -9.254 1.00 2.31 C ATOM 92 CZ3 TRP A 5 3.729 8.512 -8.878 1.00 52.01 C ATOM 93 CH2 TRP A 5 4.989 8.093 -9.325 1.00 1.21 C ATOM 0 H TRP A 5 1.627 2.637 -6.696 1.00 43.34 H new ATOM 0 HA TRP A 5 -0.733 3.995 -7.498 1.00 23.43 H new ATOM 0 HB2 TRP A 5 0.623 5.945 -7.391 1.00 45.22 H new ATOM 0 HB3 TRP A 5 1.218 4.884 -6.129 1.00 45.22 H new ATOM 0 HD1 TRP A 5 3.202 3.023 -7.719 1.00 14.32 H new ATOM 0 HE1 TRP A 5 5.376 3.951 -8.768 1.00 75.14 H new ATOM 0 HE3 TRP A 5 1.852 7.944 -8.011 1.00 3.12 H new ATOM 0 HZ2 TRP A 5 6.340 6.459 -9.598 1.00 2.31 H new ATOM 0 HZ3 TRP A 5 3.462 9.556 -8.946 1.00 52.01 H new ATOM 0 HH2 TRP A 5 5.675 8.821 -9.734 1.00 1.21 H new ATOM 104 N HIS A 6 1.426 3.205 -9.836 1.00 54.00 N ATOM 105 CA HIS A 6 1.622 3.132 -11.280 1.00 34.34 C ATOM 106 C HIS A 6 1.385 1.713 -11.789 1.00 13.13 C ATOM 107 O HIS A 6 0.828 1.516 -12.869 1.00 63.11 O ATOM 108 CB HIS A 6 3.033 3.589 -11.648 1.00 4.04 C ATOM 109 CG HIS A 6 3.112 4.282 -12.973 1.00 61.32 C ATOM 110 ND1 HIS A 6 2.205 5.238 -13.378 1.00 32.02 N ATOM 111 CD2 HIS A 6 3.999 4.153 -13.988 1.00 13.31 C ATOM 112 CE1 HIS A 6 2.529 5.667 -14.585 1.00 32.44 C ATOM 113 NE2 HIS A 6 3.614 5.025 -14.977 1.00 62.53 N ATOM 0 H HIS A 6 2.136 2.719 -9.289 1.00 54.00 H new ATOM 0 HA HIS A 6 0.898 3.795 -11.754 1.00 34.34 H new ATOM 0 HB2 HIS A 6 3.402 4.261 -10.873 1.00 4.04 H new ATOM 0 HB3 HIS A 6 3.695 2.723 -11.660 1.00 4.04 H new ATOM 0 HD2 HIS A 6 4.850 3.489 -14.015 1.00 13.31 H new ATOM 0 HE1 HIS A 6 1.997 6.415 -15.154 1.00 32.44 H new ATOM 0 HE2 HIS A 6 4.089 5.155 -15.870 1.00 62.53 H new ATOM 121 N ARG A 7 1.811 0.729 -11.004 1.00 2.01 N ATOM 122 CA ARG A 7 1.647 -0.671 -11.376 1.00 41.14 C ATOM 123 C ARG A 7 0.185 -1.094 -11.270 1.00 51.03 C ATOM 124 O ARG A 7 -0.456 -1.405 -12.273 1.00 72.31 O ATOM 125 CB ARG A 7 2.513 -1.563 -10.485 1.00 42.20 C ATOM 126 CG ARG A 7 3.976 -1.152 -10.450 1.00 0.45 C ATOM 127 CD ARG A 7 4.637 -1.325 -11.808 1.00 54.02 C ATOM 128 NE ARG A 7 5.529 -0.214 -12.129 1.00 32.12 N ATOM 129 CZ ARG A 7 6.011 0.014 -13.345 1.00 70.34 C ATOM 130 NH1 ARG A 7 5.688 -0.788 -14.351 1.00 0.11 N ATOM 131 NH2 ARG A 7 6.818 1.046 -13.558 1.00 74.42 N ATOM 0 H ARG A 7 2.272 0.876 -10.106 1.00 2.01 H new ATOM 0 HA ARG A 7 1.966 -0.785 -12.412 1.00 41.14 H new ATOM 0 HB2 ARG A 7 2.115 -1.545 -9.470 1.00 42.20 H new ATOM 0 HB3 ARG A 7 2.442 -2.592 -10.837 1.00 42.20 H new ATOM 0 HG2 ARG A 7 4.055 -0.111 -10.136 1.00 0.45 H new ATOM 0 HG3 ARG A 7 4.505 -1.750 -9.708 1.00 0.45 H new ATOM 0 HD2 ARG A 7 5.201 -2.258 -11.820 1.00 54.02 H new ATOM 0 HD3 ARG A 7 3.869 -1.407 -12.577 1.00 54.02 H new ATOM 0 HE ARG A 7 5.796 0.422 -11.378 1.00 32.12 H new ATOM 0 HH11 ARG A 7 5.068 -1.582 -14.191 1.00 0.11 H new ATOM 0 HH12 ARG A 7 6.060 -0.611 -15.284 1.00 0.11 H new ATOM 0 HH21 ARG A 7 7.069 1.665 -12.787 1.00 74.42 H new ATOM 0 HH22 ARG A 7 7.188 1.220 -14.493 1.00 74.42 H new ATOM 145 N GLY A 8 -0.336 -1.103 -10.047 1.00 31.10 N ATOM 146 CA GLY A 8 -1.718 -1.490 -9.832 1.00 72.12 C ATOM 147 C GLY A 8 -2.689 -0.633 -10.620 1.00 33.13 C ATOM 148 O GLY A 8 -3.829 -1.033 -10.858 1.00 41.14 O ATOM 0 H GLY A 8 0.174 -0.849 -9.201 1.00 31.10 H new ATOM 0 HA2 GLY A 8 -1.848 -2.535 -10.115 1.00 72.12 H new ATOM 0 HA3 GLY A 8 -1.952 -1.416 -8.770 1.00 72.12 H new ATOM 152 N VAL A 9 -2.239 0.551 -11.023 1.00 63.54 N ATOM 153 CA VAL A 9 -3.076 1.467 -11.788 1.00 71.01 C ATOM 154 C VAL A 9 -2.906 1.246 -13.287 1.00 2.31 C ATOM 155 O VAL A 9 -3.694 1.743 -14.093 1.00 24.31 O ATOM 156 CB VAL A 9 -2.750 2.935 -11.456 1.00 45.21 C ATOM 157 CG1 VAL A 9 -3.688 3.873 -12.201 1.00 31.45 C ATOM 158 CG2 VAL A 9 -2.826 3.171 -9.955 1.00 55.54 C ATOM 0 H VAL A 9 -1.299 0.898 -10.832 1.00 63.54 H new ATOM 0 HA VAL A 9 -4.109 1.260 -11.509 1.00 71.01 H new ATOM 0 HB VAL A 9 -1.732 3.146 -11.782 1.00 45.21 H new ATOM 0 HG11 VAL A 9 -3.442 4.906 -11.954 1.00 31.45 H new ATOM 0 HG12 VAL A 9 -3.577 3.721 -13.275 1.00 31.45 H new ATOM 0 HG13 VAL A 9 -4.718 3.665 -11.909 1.00 31.45 H new ATOM 0 HG21 VAL A 9 -2.593 4.213 -9.738 1.00 55.54 H new ATOM 0 HG22 VAL A 9 -3.831 2.943 -9.601 1.00 55.54 H new ATOM 0 HG23 VAL A 9 -2.108 2.526 -9.448 1.00 55.54 H new ATOM 168 N THR A 10 -1.871 0.497 -13.656 1.00 33.04 N ATOM 169 CA THR A 10 -1.596 0.210 -15.058 1.00 14.32 C ATOM 170 C THR A 10 -2.796 -0.446 -15.730 1.00 75.52 C ATOM 171 O THR A 10 -2.886 -0.491 -16.957 1.00 75.13 O ATOM 172 CB THR A 10 -0.369 -0.707 -15.213 1.00 72.54 C ATOM 173 OG1 THR A 10 0.208 -0.538 -16.513 1.00 75.21 O ATOM 174 CG2 THR A 10 -0.754 -2.165 -15.010 1.00 32.02 C ATOM 0 H THR A 10 -1.209 0.078 -13.002 1.00 33.04 H new ATOM 0 HA THR A 10 -1.390 1.165 -15.542 1.00 14.32 H new ATOM 0 HB THR A 10 0.362 -0.431 -14.453 1.00 72.54 H new ATOM 0 HG1 THR A 10 0.989 -1.124 -16.603 1.00 75.21 H new ATOM 0 HG21 THR A 10 0.129 -2.794 -15.124 1.00 32.02 H new ATOM 0 HG22 THR A 10 -1.166 -2.297 -14.010 1.00 32.02 H new ATOM 0 HG23 THR A 10 -1.501 -2.451 -15.751 1.00 32.02 H new ATOM 182 N LYS A 11 -3.718 -0.955 -14.919 1.00 60.24 N ATOM 183 CA LYS A 11 -4.915 -1.609 -15.435 1.00 51.53 C ATOM 184 C LYS A 11 -5.614 -0.728 -16.466 1.00 61.13 C ATOM 185 O LYS A 11 -6.089 -1.215 -17.492 1.00 63.25 O ATOM 186 CB LYS A 11 -5.877 -1.933 -14.290 1.00 72.44 C ATOM 187 CG LYS A 11 -7.225 -1.244 -14.414 1.00 40.04 C ATOM 188 CD LYS A 11 -8.152 -1.622 -13.271 1.00 41.12 C ATOM 189 CE LYS A 11 -9.144 -2.696 -13.690 1.00 12.11 C ATOM 190 NZ LYS A 11 -10.167 -2.947 -12.637 1.00 61.00 N ATOM 0 H LYS A 11 -3.659 -0.927 -13.901 1.00 60.24 H new ATOM 0 HA LYS A 11 -4.612 -2.537 -15.921 1.00 51.53 H new ATOM 0 HB2 LYS A 11 -6.032 -3.011 -14.251 1.00 72.44 H new ATOM 0 HB3 LYS A 11 -5.416 -1.643 -13.346 1.00 72.44 H new ATOM 0 HG2 LYS A 11 -7.083 -0.163 -14.426 1.00 40.04 H new ATOM 0 HG3 LYS A 11 -7.687 -1.515 -15.363 1.00 40.04 H new ATOM 0 HD2 LYS A 11 -7.563 -1.979 -12.426 1.00 41.12 H new ATOM 0 HD3 LYS A 11 -8.693 -0.738 -12.932 1.00 41.12 H new ATOM 0 HE2 LYS A 11 -9.639 -2.393 -14.613 1.00 12.11 H new ATOM 0 HE3 LYS A 11 -8.609 -3.621 -13.904 1.00 12.11 H new ATOM 0 HZ1 LYS A 11 -10.824 -3.685 -12.961 1.00 61.00 H new ATOM 0 HZ2 LYS A 11 -9.697 -3.261 -11.764 1.00 61.00 H new ATOM 0 HZ3 LYS A 11 -10.695 -2.071 -12.450 1.00 61.00 H new ATOM 204 N ARG A 12 -5.672 0.570 -16.187 1.00 70.03 N ATOM 205 CA ARG A 12 -6.313 1.518 -17.091 1.00 64.21 C ATOM 206 C ARG A 12 -5.350 1.955 -18.191 1.00 52.25 C ATOM 207 O ARG A 12 -5.772 2.432 -19.245 1.00 63.22 O ATOM 208 CB ARG A 12 -6.807 2.740 -16.316 1.00 0.34 C ATOM 209 CG ARG A 12 -5.686 3.614 -15.777 1.00 40.33 C ATOM 210 CD ARG A 12 -5.271 4.673 -16.787 1.00 14.11 C ATOM 211 NE ARG A 12 -5.342 6.020 -16.227 1.00 44.24 N ATOM 212 CZ ARG A 12 -6.466 6.721 -16.138 1.00 53.34 C ATOM 213 NH1 ARG A 12 -7.609 6.205 -16.570 1.00 0.35 N ATOM 214 NH2 ARG A 12 -6.450 7.941 -15.617 1.00 4.34 N ATOM 0 H ARG A 12 -5.283 0.989 -15.342 1.00 70.03 H new ATOM 0 HA ARG A 12 -7.166 1.021 -17.554 1.00 64.21 H new ATOM 0 HB2 ARG A 12 -7.443 3.340 -16.967 1.00 0.34 H new ATOM 0 HB3 ARG A 12 -7.427 2.406 -15.484 1.00 0.34 H new ATOM 0 HG2 ARG A 12 -6.010 4.096 -14.855 1.00 40.33 H new ATOM 0 HG3 ARG A 12 -4.827 2.992 -15.526 1.00 40.33 H new ATOM 0 HD2 ARG A 12 -4.254 4.474 -17.124 1.00 14.11 H new ATOM 0 HD3 ARG A 12 -5.916 4.610 -17.664 1.00 14.11 H new ATOM 0 HE ARG A 12 -4.480 6.446 -15.885 1.00 44.24 H new ATOM 0 HH11 ARG A 12 -7.626 5.268 -16.972 1.00 0.35 H new ATOM 0 HH12 ARG A 12 -8.471 6.746 -16.500 1.00 0.35 H new ATOM 0 HH21 ARG A 12 -5.573 8.342 -15.284 1.00 4.34 H new ATOM 0 HH22 ARG A 12 -7.315 8.478 -15.549 1.00 4.34 H new ATOM 228 N SER A 13 -4.056 1.790 -17.939 1.00 2.15 N ATOM 229 CA SER A 13 -3.033 2.172 -18.906 1.00 32.35 C ATOM 230 C SER A 13 -2.820 1.067 -19.936 1.00 33.33 C ATOM 231 O SER A 13 -2.271 1.303 -21.012 1.00 44.05 O ATOM 232 CB SER A 13 -1.716 2.480 -18.192 1.00 23.35 C ATOM 233 OG SER A 13 -0.627 2.459 -19.099 1.00 12.34 O ATOM 0 H SER A 13 -3.690 1.394 -17.073 1.00 2.15 H new ATOM 0 HA SER A 13 -3.375 3.068 -19.425 1.00 32.35 H new ATOM 0 HB2 SER A 13 -1.777 3.458 -17.715 1.00 23.35 H new ATOM 0 HB3 SER A 13 -1.548 1.750 -17.401 1.00 23.35 H new ATOM 0 HG SER A 13 0.203 2.660 -18.618 1.00 12.34 H new ATOM 239 N LEU A 14 -3.259 -0.141 -19.598 1.00 12.31 N ATOM 240 CA LEU A 14 -3.118 -1.284 -20.493 1.00 23.24 C ATOM 241 C LEU A 14 -4.423 -1.563 -21.231 1.00 31.13 C ATOM 242 O LEU A 14 -4.417 -2.048 -22.362 1.00 63.00 O ATOM 243 CB LEU A 14 -2.689 -2.523 -19.705 1.00 33.45 C ATOM 244 CG LEU A 14 -3.667 -3.009 -18.634 1.00 72.21 C ATOM 245 CD1 LEU A 14 -4.645 -4.015 -19.221 1.00 63.52 C ATOM 246 CD2 LEU A 14 -2.914 -3.617 -17.460 1.00 21.20 C ATOM 0 H LEU A 14 -3.715 -0.354 -18.711 1.00 12.31 H new ATOM 0 HA LEU A 14 -2.351 -1.045 -21.229 1.00 23.24 H new ATOM 0 HB2 LEU A 14 -2.520 -3.337 -20.410 1.00 33.45 H new ATOM 0 HB3 LEU A 14 -1.733 -2.312 -19.226 1.00 33.45 H new ATOM 0 HG LEU A 14 -4.234 -2.151 -18.271 1.00 72.21 H new ATOM 0 HD11 LEU A 14 -5.333 -4.350 -18.444 1.00 63.52 H new ATOM 0 HD12 LEU A 14 -5.209 -3.546 -20.028 1.00 63.52 H new ATOM 0 HD13 LEU A 14 -4.095 -4.871 -19.612 1.00 63.52 H new ATOM 0 HD21 LEU A 14 -3.626 -3.957 -16.708 1.00 21.20 H new ATOM 0 HD22 LEU A 14 -2.321 -4.463 -17.807 1.00 21.20 H new ATOM 0 HD23 LEU A 14 -2.255 -2.867 -17.023 1.00 21.20 H new ATOM 258 N SER A 15 -5.541 -1.251 -20.583 1.00 73.32 N ATOM 259 CA SER A 15 -6.855 -1.470 -21.177 1.00 41.34 C ATOM 260 C SER A 15 -6.792 -1.342 -22.696 1.00 70.24 C ATOM 261 O SER A 15 -7.141 -2.262 -23.437 1.00 41.41 O ATOM 262 CB SER A 15 -7.866 -0.471 -20.612 1.00 13.22 C ATOM 263 OG SER A 15 -8.607 0.148 -21.649 1.00 60.25 O ATOM 0 H SER A 15 -5.563 -0.846 -19.647 1.00 73.32 H new ATOM 0 HA SER A 15 -7.176 -2.481 -20.927 1.00 41.34 H new ATOM 0 HB2 SER A 15 -8.546 -0.983 -19.931 1.00 13.22 H new ATOM 0 HB3 SER A 15 -7.344 0.289 -20.030 1.00 13.22 H new ATOM 0 HG SER A 15 -9.247 0.781 -21.261 1.00 60.25 H new ATOM 269 N PRO A 16 -6.336 -0.174 -23.173 1.00 32.11 N ATOM 270 CA PRO A 16 -6.216 0.103 -24.607 1.00 61.23 C ATOM 271 C PRO A 16 -5.105 -0.710 -25.263 1.00 72.35 C ATOM 272 O PRO A 16 -4.205 -0.155 -25.894 1.00 2.12 O ATOM 273 CB PRO A 16 -5.884 1.596 -24.654 1.00 1.33 C ATOM 274 CG PRO A 16 -5.242 1.883 -23.340 1.00 72.31 C ATOM 275 CD PRO A 16 -5.903 0.966 -22.348 1.00 2.01 C ATOM 0 HA PRO A 16 -7.123 -0.163 -25.150 1.00 61.23 H new ATOM 0 HB2 PRO A 16 -5.213 1.826 -25.481 1.00 1.33 H new ATOM 0 HB3 PRO A 16 -6.782 2.197 -24.795 1.00 1.33 H new ATOM 0 HG2 PRO A 16 -4.168 1.703 -23.383 1.00 72.31 H new ATOM 0 HG3 PRO A 16 -5.379 2.927 -23.058 1.00 72.31 H new ATOM 0 HD2 PRO A 16 -5.211 0.655 -21.565 1.00 2.01 H new ATOM 0 HD3 PRO A 16 -6.747 1.449 -21.855 1.00 2.01 H new ATOM 283 N HIS A 17 -5.175 -2.029 -25.112 1.00 21.11 N ATOM 284 CA HIS A 17 -4.175 -2.919 -25.691 1.00 60.13 C ATOM 285 C HIS A 17 -4.835 -4.143 -26.318 1.00 73.33 C ATOM 286 O HIS A 17 -6.052 -4.177 -26.505 1.00 22.14 O ATOM 287 CB HIS A 17 -3.172 -3.357 -24.624 1.00 24.01 C ATOM 288 CG HIS A 17 -3.703 -4.406 -23.697 1.00 32.32 C ATOM 289 ND1 HIS A 17 -2.900 -5.344 -23.082 1.00 15.11 N ATOM 290 CD2 HIS A 17 -4.965 -4.662 -23.279 1.00 52.13 C ATOM 291 CE1 HIS A 17 -3.646 -6.132 -22.328 1.00 1.11 C ATOM 292 NE2 HIS A 17 -4.903 -5.739 -22.430 1.00 2.13 N ATOM 0 H HIS A 17 -5.914 -2.505 -24.594 1.00 21.11 H new ATOM 0 HA HIS A 17 -3.647 -2.372 -26.472 1.00 60.13 H new ATOM 0 HB2 HIS A 17 -2.276 -3.737 -25.114 1.00 24.01 H new ATOM 0 HB3 HIS A 17 -2.872 -2.487 -24.041 1.00 24.01 H new ATOM 0 HD1 HIS A 17 -1.889 -5.418 -23.192 1.00 15.11 H new ATOM 0 HD2 HIS A 17 -5.855 -4.120 -23.561 1.00 52.13 H new ATOM 0 HE1 HIS A 17 -3.289 -6.957 -21.730 1.00 1.11 H new ATOM 300 N ARG A 18 -4.025 -5.146 -26.642 1.00 53.22 N ATOM 301 CA ARG A 18 -4.531 -6.371 -27.250 1.00 41.31 C ATOM 302 C ARG A 18 -5.752 -6.888 -26.496 1.00 30.35 C ATOM 303 O ARG A 18 -5.647 -7.441 -25.400 1.00 73.15 O ATOM 304 CB ARG A 18 -3.440 -7.443 -27.272 1.00 44.41 C ATOM 305 CG ARG A 18 -2.637 -7.468 -28.562 1.00 43.24 C ATOM 306 CD ARG A 18 -1.141 -7.498 -28.287 1.00 53.35 C ATOM 307 NE ARG A 18 -0.531 -6.180 -28.439 1.00 45.21 N ATOM 308 CZ ARG A 18 -0.292 -5.611 -29.616 1.00 32.32 C ATOM 309 NH1 ARG A 18 -0.612 -6.242 -30.737 1.00 41.14 N ATOM 310 NH2 ARG A 18 0.267 -4.409 -29.672 1.00 72.11 N ATOM 0 H ARG A 18 -3.016 -5.134 -26.494 1.00 53.22 H new ATOM 0 HA ARG A 18 -4.828 -6.143 -28.274 1.00 41.31 H new ATOM 0 HB2 ARG A 18 -2.762 -7.277 -26.435 1.00 44.41 H new ATOM 0 HB3 ARG A 18 -3.899 -8.420 -27.121 1.00 44.41 H new ATOM 0 HG2 ARG A 18 -2.918 -8.342 -29.150 1.00 43.24 H new ATOM 0 HG3 ARG A 18 -2.880 -6.590 -29.160 1.00 43.24 H new ATOM 0 HD2 ARG A 18 -0.965 -7.864 -27.276 1.00 53.35 H new ATOM 0 HD3 ARG A 18 -0.661 -8.201 -28.968 1.00 53.35 H new ATOM 0 HE ARG A 18 -0.274 -5.668 -27.595 1.00 45.21 H new ATOM 0 HH11 ARG A 18 -1.042 -7.166 -30.697 1.00 41.14 H new ATOM 0 HH12 ARG A 18 -0.428 -5.804 -31.639 1.00 41.14 H new ATOM 0 HH21 ARG A 18 0.514 -3.921 -28.811 1.00 72.11 H new ATOM 0 HH22 ARG A 18 0.450 -3.973 -30.576 1.00 72.11 H new ATOM 324 N PRO A 19 -6.939 -6.705 -27.093 1.00 62.12 N ATOM 325 CA PRO A 19 -8.203 -7.146 -26.496 1.00 25.24 C ATOM 326 C PRO A 19 -8.336 -8.665 -26.477 1.00 20.10 C ATOM 327 O PRO A 19 -9.325 -9.205 -25.980 1.00 43.30 O ATOM 328 CB PRO A 19 -9.263 -6.527 -27.410 1.00 65.53 C ATOM 329 CG PRO A 19 -8.576 -6.352 -28.721 1.00 33.31 C ATOM 330 CD PRO A 19 -7.138 -6.054 -28.399 1.00 12.23 C ATOM 0 HA PRO A 19 -8.290 -6.840 -25.453 1.00 25.24 H new ATOM 0 HB2 PRO A 19 -10.134 -7.176 -27.503 1.00 65.53 H new ATOM 0 HB3 PRO A 19 -9.616 -5.573 -27.018 1.00 65.53 H new ATOM 0 HG2 PRO A 19 -8.661 -7.252 -29.329 1.00 33.31 H new ATOM 0 HG3 PRO A 19 -9.025 -5.539 -29.291 1.00 33.31 H new ATOM 0 HD2 PRO A 19 -6.465 -6.457 -29.156 1.00 12.23 H new ATOM 0 HD3 PRO A 19 -6.952 -4.981 -28.346 1.00 12.23 H new ATOM 338 N ARG A 20 -7.335 -9.349 -27.021 1.00 22.21 N ATOM 339 CA ARG A 20 -7.341 -10.806 -27.067 1.00 74.41 C ATOM 340 C ARG A 20 -7.400 -11.395 -25.660 1.00 43.44 C ATOM 341 O ARG A 20 -8.403 -11.990 -25.266 1.00 11.20 O ATOM 342 CB ARG A 20 -6.098 -11.320 -27.795 1.00 71.43 C ATOM 343 CG ARG A 20 -5.553 -10.349 -28.830 1.00 33.40 C ATOM 344 CD ARG A 20 -4.653 -11.052 -29.834 1.00 71.30 C ATOM 345 NE ARG A 20 -3.602 -11.827 -29.179 1.00 13.41 N ATOM 346 CZ ARG A 20 -2.802 -12.670 -29.821 1.00 43.22 C ATOM 347 NH1 ARG A 20 -2.931 -12.846 -31.129 1.00 32.11 N ATOM 348 NH2 ARG A 20 -1.869 -13.338 -29.155 1.00 62.43 N ATOM 0 H ARG A 20 -6.509 -8.917 -27.436 1.00 22.21 H new ATOM 0 HA ARG A 20 -8.230 -11.123 -27.612 1.00 74.41 H new ATOM 0 HB2 ARG A 20 -5.319 -11.531 -27.062 1.00 71.43 H new ATOM 0 HB3 ARG A 20 -6.339 -12.263 -28.285 1.00 71.43 H new ATOM 0 HG2 ARG A 20 -6.381 -9.871 -29.354 1.00 33.40 H new ATOM 0 HG3 ARG A 20 -4.994 -9.558 -28.330 1.00 33.40 H new ATOM 0 HD2 ARG A 20 -5.254 -11.712 -30.459 1.00 71.30 H new ATOM 0 HD3 ARG A 20 -4.200 -10.313 -30.494 1.00 71.30 H new ATOM 0 HE ARG A 20 -3.476 -11.714 -28.173 1.00 13.41 H new ATOM 0 HH11 ARG A 20 -3.646 -12.333 -31.645 1.00 32.11 H new ATOM 0 HH12 ARG A 20 -2.315 -13.494 -31.620 1.00 32.11 H new ATOM 0 HH21 ARG A 20 -1.766 -13.204 -28.149 1.00 62.43 H new ATOM 0 HH22 ARG A 20 -1.255 -13.985 -29.649 1.00 62.43 H new ATOM 362 N HIS A 21 -6.317 -11.225 -24.908 1.00 11.50 N ATOM 363 CA HIS A 21 -6.245 -11.739 -23.545 1.00 1.41 C ATOM 364 C HIS A 21 -6.831 -10.737 -22.555 1.00 14.22 C ATOM 365 O HIS A 21 -7.101 -11.074 -21.402 1.00 11.10 O ATOM 366 CB HIS A 21 -4.796 -12.053 -23.172 1.00 21.21 C ATOM 367 CG HIS A 21 -3.905 -10.849 -23.163 1.00 21.34 C ATOM 368 ND1 HIS A 21 -2.713 -10.800 -22.470 1.00 75.22 N ATOM 369 CD2 HIS A 21 -4.036 -9.646 -23.768 1.00 55.10 C ATOM 370 CE1 HIS A 21 -2.152 -9.618 -22.649 1.00 4.04 C ATOM 371 NE2 HIS A 21 -2.934 -8.899 -23.433 1.00 11.22 N ATOM 0 H HIS A 21 -5.478 -10.736 -25.219 1.00 11.50 H new ATOM 0 HA HIS A 21 -6.832 -12.656 -23.497 1.00 1.41 H new ATOM 0 HB2 HIS A 21 -4.776 -12.517 -22.186 1.00 21.21 H new ATOM 0 HB3 HIS A 21 -4.398 -12.784 -23.876 1.00 21.21 H new ATOM 0 HD1 HIS A 21 -2.326 -11.558 -21.908 1.00 75.22 H new ATOM 0 HD2 HIS A 21 -4.855 -9.332 -24.398 1.00 55.10 H new ATOM 0 HE1 HIS A 21 -1.213 -9.294 -22.226 1.00 4.04 H new ATOM 379 N SER A 22 -7.026 -9.504 -23.012 1.00 65.14 N ATOM 380 CA SER A 22 -7.576 -8.452 -22.166 1.00 23.14 C ATOM 381 C SER A 22 -8.820 -8.941 -21.431 1.00 30.32 C ATOM 382 O SER A 22 -9.167 -8.429 -20.366 1.00 72.24 O ATOM 383 CB SER A 22 -7.917 -7.219 -23.004 1.00 44.05 C ATOM 384 OG SER A 22 -7.672 -6.026 -22.280 1.00 51.21 O ATOM 0 H SER A 22 -6.811 -9.209 -23.964 1.00 65.14 H new ATOM 0 HA SER A 22 -6.821 -8.182 -21.428 1.00 23.14 H new ATOM 0 HB2 SER A 22 -7.324 -7.221 -23.918 1.00 44.05 H new ATOM 0 HB3 SER A 22 -8.964 -7.258 -23.304 1.00 44.05 H new ATOM 0 HG SER A 22 -6.734 -6.001 -21.999 1.00 51.21 H new ATOM 390 N ARG A 23 -9.487 -9.936 -22.007 1.00 52.32 N ATOM 391 CA ARG A 23 -10.694 -10.494 -21.409 1.00 23.11 C ATOM 392 C ARG A 23 -10.388 -11.119 -20.051 1.00 10.44 C ATOM 393 O ARG A 23 -11.227 -11.112 -19.149 1.00 54.11 O ATOM 394 CB ARG A 23 -11.311 -11.542 -22.337 1.00 24.32 C ATOM 395 CG ARG A 23 -10.341 -12.639 -22.747 1.00 12.22 C ATOM 396 CD ARG A 23 -10.723 -13.247 -24.087 1.00 60.32 C ATOM 397 NE ARG A 23 -11.843 -14.176 -23.967 1.00 74.33 N ATOM 398 CZ ARG A 23 -12.232 -14.989 -24.943 1.00 63.24 C ATOM 399 NH1 ARG A 23 -11.593 -14.988 -26.105 1.00 51.33 N ATOM 400 NH2 ARG A 23 -13.261 -15.806 -24.758 1.00 63.32 N ATOM 0 H ARG A 23 -9.212 -10.372 -22.887 1.00 52.32 H new ATOM 0 HA ARG A 23 -11.407 -9.682 -21.264 1.00 23.11 H new ATOM 0 HB2 ARG A 23 -12.169 -11.995 -21.840 1.00 24.32 H new ATOM 0 HB3 ARG A 23 -11.686 -11.046 -23.233 1.00 24.32 H new ATOM 0 HG2 ARG A 23 -9.332 -12.231 -22.806 1.00 12.22 H new ATOM 0 HG3 ARG A 23 -10.326 -13.417 -21.984 1.00 12.22 H new ATOM 0 HD2 ARG A 23 -10.985 -12.451 -24.784 1.00 60.32 H new ATOM 0 HD3 ARG A 23 -9.863 -13.768 -24.507 1.00 60.32 H new ATOM 0 HE ARG A 23 -12.355 -14.202 -23.085 1.00 74.33 H new ATOM 0 HH11 ARG A 23 -10.801 -14.362 -26.251 1.00 51.33 H new ATOM 0 HH12 ARG A 23 -11.894 -15.613 -26.853 1.00 51.33 H new ATOM 0 HH21 ARG A 23 -13.755 -15.810 -23.865 1.00 63.32 H new ATOM 0 HH22 ARG A 23 -13.558 -16.430 -25.508 1.00 63.32 H new ATOM 414 N LEU A 24 -9.182 -11.658 -19.911 1.00 50.13 N ATOM 415 CA LEU A 24 -8.765 -12.287 -18.663 1.00 61.41 C ATOM 416 C LEU A 24 -7.968 -11.313 -17.802 1.00 20.04 C ATOM 417 O LEU A 24 -7.741 -11.560 -16.617 1.00 53.15 O ATOM 418 CB LEU A 24 -7.926 -13.533 -18.953 1.00 33.43 C ATOM 419 CG LEU A 24 -8.217 -14.246 -20.274 1.00 42.22 C ATOM 420 CD1 LEU A 24 -7.058 -15.152 -20.658 1.00 23.40 C ATOM 421 CD2 LEU A 24 -9.510 -15.042 -20.178 1.00 21.24 C ATOM 0 H LEU A 24 -8.476 -11.672 -20.647 1.00 50.13 H new ATOM 0 HA LEU A 24 -9.661 -12.579 -18.115 1.00 61.41 H new ATOM 0 HB2 LEU A 24 -6.874 -13.249 -18.941 1.00 33.43 H new ATOM 0 HB3 LEU A 24 -8.074 -14.243 -18.140 1.00 33.43 H new ATOM 0 HG LEU A 24 -8.336 -13.492 -21.053 1.00 42.22 H new ATOM 0 HD11 LEU A 24 -7.283 -15.651 -21.601 1.00 23.40 H new ATOM 0 HD12 LEU A 24 -6.152 -14.556 -20.770 1.00 23.40 H new ATOM 0 HD13 LEU A 24 -6.907 -15.899 -19.879 1.00 23.40 H new ATOM 0 HD21 LEU A 24 -9.701 -15.542 -21.127 1.00 21.24 H new ATOM 0 HD22 LEU A 24 -9.421 -15.786 -19.387 1.00 21.24 H new ATOM 0 HD23 LEU A 24 -10.336 -14.368 -19.951 1.00 21.24 H new ATOM 433 N GLN A 25 -7.548 -10.205 -18.404 1.00 60.43 N ATOM 434 CA GLN A 25 -6.778 -9.193 -17.691 1.00 62.30 C ATOM 435 C GLN A 25 -7.699 -8.169 -17.037 1.00 30.13 C ATOM 436 O GLN A 25 -7.423 -7.682 -15.940 1.00 63.51 O ATOM 437 CB GLN A 25 -5.811 -8.491 -18.646 1.00 52.20 C ATOM 438 CG GLN A 25 -5.945 -6.977 -18.642 1.00 1.40 C ATOM 439 CD GLN A 25 -5.444 -6.350 -17.356 1.00 14.05 C ATOM 440 OE1 GLN A 25 -4.395 -6.728 -16.835 1.00 3.03 O ATOM 441 NE2 GLN A 25 -6.195 -5.386 -16.835 1.00 42.23 N ATOM 0 H GLN A 25 -7.728 -9.985 -19.384 1.00 60.43 H new ATOM 0 HA GLN A 25 -6.206 -9.692 -16.909 1.00 62.30 H new ATOM 0 HB2 GLN A 25 -4.789 -8.758 -18.376 1.00 52.20 H new ATOM 0 HB3 GLN A 25 -5.980 -8.860 -19.658 1.00 52.20 H new ATOM 0 HG2 GLN A 25 -5.388 -6.565 -19.484 1.00 1.40 H new ATOM 0 HG3 GLN A 25 -6.991 -6.708 -18.789 1.00 1.40 H new ATOM 0 HE21 GLN A 25 -7.058 -5.104 -17.300 1.00 42.23 H new ATOM 0 HE22 GLN A 25 -5.909 -4.928 -15.970 1.00 42.23 H new ATOM 450 N ARG A 26 -8.794 -7.846 -17.717 1.00 33.03 N ATOM 451 CA ARG A 26 -9.755 -6.878 -17.202 1.00 34.20 C ATOM 452 C ARG A 26 -10.159 -7.221 -15.771 1.00 31.20 C ATOM 453 O ARG A 26 -9.688 -6.602 -14.817 1.00 45.33 O ATOM 454 CB ARG A 26 -10.996 -6.834 -18.096 1.00 63.04 C ATOM 455 CG ARG A 26 -12.272 -7.258 -17.389 1.00 33.12 C ATOM 456 CD ARG A 26 -13.471 -7.205 -18.323 1.00 70.11 C ATOM 457 NE ARG A 26 -14.120 -5.897 -18.307 1.00 42.24 N ATOM 458 CZ ARG A 26 -15.335 -5.673 -18.796 1.00 4.01 C ATOM 459 NH1 ARG A 26 -16.029 -6.665 -19.335 1.00 70.33 N ATOM 460 NH2 ARG A 26 -15.857 -4.454 -18.745 1.00 34.50 N ATOM 0 H ARG A 26 -9.038 -8.240 -18.626 1.00 33.03 H new ATOM 0 HA ARG A 26 -9.280 -5.897 -17.202 1.00 34.20 H new ATOM 0 HB2 ARG A 26 -11.122 -5.821 -18.478 1.00 63.04 H new ATOM 0 HB3 ARG A 26 -10.836 -7.482 -18.958 1.00 63.04 H new ATOM 0 HG2 ARG A 26 -12.156 -8.270 -17.002 1.00 33.12 H new ATOM 0 HG3 ARG A 26 -12.448 -6.607 -16.532 1.00 33.12 H new ATOM 0 HD2 ARG A 26 -13.150 -7.438 -19.338 1.00 70.11 H new ATOM 0 HD3 ARG A 26 -14.191 -7.970 -18.033 1.00 70.11 H new ATOM 0 HE ARG A 26 -13.613 -5.112 -17.898 1.00 42.24 H new ATOM 0 HH11 ARG A 26 -15.631 -7.603 -19.375 1.00 70.33 H new ATOM 0 HH12 ARG A 26 -16.961 -6.490 -19.710 1.00 70.33 H new ATOM 0 HH21 ARG A 26 -15.325 -3.689 -18.330 1.00 34.50 H new ATOM 0 HH22 ARG A 26 -16.790 -4.283 -19.121 1.00 34.50 H new TER 474 ARG A 26