USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 489 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 36 SER OG : rot -19:sc= -1.6! USER MOD Set 1.2: A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -6.12! C(o=-6.9!,f=-3.2!) USER MOD Set 2.2: A 41 TYR OH : rot 180:sc= -0.759 USER MOD Set 3.1: A 4 MET CE :methyl 175:sc= -4.79! (180deg=-5!) USER MOD Set 3.2: A 29 SER OG : rot -47:sc= -0.18 USER MOD Set 4.1: A 15 TYR OH : rot 130:sc= -2.12! USER MOD Set 4.2: A 18 LYS NZ :NH3+ 135:sc= -0.0119 (180deg=-0.199) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -116:sc= -0.0326 (180deg=-0.33) USER MOD Single : A 2 HIS : no HE2:sc= -5.49! C(o=-5.5!,f=-9.4!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 42:sc= -0.247! USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -61:sc= 0.0175 USER MOD Single : A 23 SER OG : rot 180:sc= -0.678 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 142:sc= 1.14 (180deg=0.218) USER MOD Single : A 42 SER OG : rot 180:sc= -0.46 USER MOD Single : A 44 GLN : amide:sc= -0.0127 K(o=-0.013,f=-0.92) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.287 USER MOD Single : A 49 LYS NZ :NH3+ 167:sc=-0.00447 (180deg=-0.162) USER MOD Single : A 58 GLN : amide:sc= -0.0291 K(o=-0.029,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.078 -8.479 -8.692 1.00 0.00 N ATOM 2 CA MET A 1 12.477 -7.995 -8.829 1.00 0.00 C ATOM 3 C MET A 1 12.528 -6.643 -9.532 1.00 0.00 C ATOM 4 O MET A 1 13.297 -6.457 -10.473 1.00 0.00 O ATOM 5 CB MET A 1 13.275 -9.031 -9.624 1.00 0.00 C ATOM 6 CG MET A 1 13.490 -10.338 -8.876 1.00 0.00 C ATOM 7 SD MET A 1 13.394 -11.778 -9.957 1.00 0.00 S ATOM 8 CE MET A 1 14.872 -12.665 -9.472 1.00 0.00 C ATOM 0 H1 MET A 1 10.829 -8.539 -7.684 1.00 0.00 H new ATOM 0 H2 MET A 1 10.433 -7.817 -9.169 1.00 0.00 H new ATOM 0 H3 MET A 1 10.992 -9.420 -9.127 1.00 0.00 H new ATOM 0 HA MET A 1 12.908 -7.866 -7.836 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.755 -9.238 -10.559 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.245 -8.608 -9.886 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.465 -10.318 -8.389 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.742 -10.429 -8.088 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.953 -13.583 -10.054 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.747 -12.041 -9.654 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.817 -12.912 -8.412 1.00 0.00 H new ATOM 20 N HIS A 2 11.704 -5.706 -9.062 1.00 0.00 N ATOM 21 CA HIS A 2 11.638 -4.360 -9.632 1.00 0.00 C ATOM 22 C HIS A 2 10.554 -4.270 -10.701 1.00 0.00 C ATOM 23 O HIS A 2 9.987 -5.284 -11.108 1.00 0.00 O ATOM 24 CB HIS A 2 12.994 -3.942 -10.210 1.00 0.00 C ATOM 25 CG HIS A 2 13.148 -4.205 -11.681 1.00 0.00 C ATOM 26 ND1 HIS A 2 12.451 -5.190 -12.349 1.00 0.00 N ATOM 27 CD2 HIS A 2 13.929 -3.603 -12.610 1.00 0.00 C ATOM 28 CE1 HIS A 2 12.797 -5.183 -13.625 1.00 0.00 C ATOM 29 NE2 HIS A 2 13.690 -4.229 -13.807 1.00 0.00 N ATOM 0 H HIS A 2 11.067 -5.857 -8.280 1.00 0.00 H new ATOM 0 HA HIS A 2 11.381 -3.672 -8.826 1.00 0.00 H new ATOM 0 HB2 HIS A 2 13.141 -2.878 -10.026 1.00 0.00 H new ATOM 0 HB3 HIS A 2 13.782 -4.470 -9.674 1.00 0.00 H new ATOM 0 HD1 HIS A 2 11.774 -5.825 -11.925 1.00 0.00 H new ATOM 0 HD2 HIS A 2 14.612 -2.784 -12.440 1.00 0.00 H new ATOM 0 HE1 HIS A 2 12.414 -5.845 -14.388 1.00 0.00 H new ATOM 38 N LEU A 3 10.269 -3.049 -11.147 1.00 0.00 N ATOM 39 CA LEU A 3 9.247 -2.831 -12.162 1.00 0.00 C ATOM 40 C LEU A 3 7.914 -3.386 -11.690 1.00 0.00 C ATOM 41 O LEU A 3 7.797 -4.574 -11.391 1.00 0.00 O ATOM 42 CB LEU A 3 9.650 -3.495 -13.476 1.00 0.00 C ATOM 43 CG LEU A 3 8.552 -3.569 -14.538 1.00 0.00 C ATOM 44 CD1 LEU A 3 9.170 -3.668 -15.922 1.00 0.00 C ATOM 45 CD2 LEU A 3 7.637 -4.757 -14.279 1.00 0.00 C ATOM 0 H LEU A 3 10.731 -2.200 -10.822 1.00 0.00 H new ATOM 0 HA LEU A 3 9.148 -1.758 -12.328 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.499 -2.952 -13.892 1.00 0.00 H new ATOM 0 HB3 LEU A 3 9.993 -4.507 -13.262 1.00 0.00 H new ATOM 0 HG LEU A 3 7.955 -2.659 -14.485 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.379 -3.720 -16.671 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.788 -2.790 -16.108 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.786 -4.565 -15.982 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.862 -4.793 -15.045 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.219 -5.678 -14.308 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.173 -4.652 -13.298 1.00 0.00 H new ATOM 57 N MET A 4 6.912 -2.526 -11.615 1.00 0.00 N ATOM 58 CA MET A 4 5.599 -2.949 -11.166 1.00 0.00 C ATOM 59 C MET A 4 4.509 -2.532 -12.137 1.00 0.00 C ATOM 60 O MET A 4 3.583 -1.842 -11.760 1.00 0.00 O ATOM 61 CB MET A 4 5.299 -2.370 -9.782 1.00 0.00 C ATOM 62 CG MET A 4 6.214 -2.880 -8.690 1.00 0.00 C ATOM 63 SD MET A 4 5.580 -4.362 -7.884 1.00 0.00 S ATOM 64 CE MET A 4 4.750 -5.165 -9.251 1.00 0.00 C ATOM 0 H MET A 4 6.983 -1.538 -11.858 1.00 0.00 H new ATOM 0 HA MET A 4 5.609 -4.038 -11.115 1.00 0.00 H new ATOM 0 HB2 MET A 4 5.377 -1.284 -9.829 1.00 0.00 H new ATOM 0 HB3 MET A 4 4.268 -2.605 -9.517 1.00 0.00 H new ATOM 0 HG2 MET A 4 7.195 -3.094 -9.115 1.00 0.00 H new ATOM 0 HG3 MET A 4 6.353 -2.098 -7.944 1.00 0.00 H new ATOM 0 HE1 MET A 4 4.382 -6.140 -8.931 1.00 0.00 H new ATOM 0 HE2 MET A 4 3.912 -4.551 -9.579 1.00 0.00 H new ATOM 0 HE3 MET A 4 5.450 -5.294 -10.076 1.00 0.00 H new ATOM 74 N TYR A 5 4.613 -2.973 -13.376 1.00 0.00 N ATOM 75 CA TYR A 5 3.606 -2.656 -14.387 1.00 0.00 C ATOM 76 C TYR A 5 2.831 -3.920 -14.739 1.00 0.00 C ATOM 77 O TYR A 5 3.365 -4.820 -15.385 1.00 0.00 O ATOM 78 CB TYR A 5 4.270 -2.077 -15.647 1.00 0.00 C ATOM 79 CG TYR A 5 4.711 -3.109 -16.674 1.00 0.00 C ATOM 80 CD1 TYR A 5 3.805 -3.689 -17.565 1.00 0.00 C ATOM 81 CD2 TYR A 5 6.043 -3.493 -16.759 1.00 0.00 C ATOM 82 CE1 TYR A 5 4.218 -4.616 -18.500 1.00 0.00 C ATOM 83 CE2 TYR A 5 6.461 -4.422 -17.694 1.00 0.00 C ATOM 84 CZ TYR A 5 5.546 -4.980 -18.560 1.00 0.00 C ATOM 85 OH TYR A 5 5.960 -5.905 -19.492 1.00 0.00 O ATOM 0 H TYR A 5 5.382 -3.552 -13.713 1.00 0.00 H new ATOM 0 HA TYR A 5 2.922 -1.908 -13.986 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.572 -1.388 -16.123 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.139 -1.492 -15.345 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.763 -3.407 -17.521 1.00 0.00 H new ATOM 0 HD2 TYR A 5 6.765 -3.059 -16.083 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.504 -5.054 -19.182 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.501 -4.709 -17.745 1.00 0.00 H new ATOM 0 HH TYR A 5 6.925 -6.050 -19.403 1.00 0.00 H new ATOM 95 N THR A 6 1.587 -4.027 -14.297 1.00 0.00 N ATOM 96 CA THR A 6 0.825 -5.238 -14.609 1.00 0.00 C ATOM 97 C THR A 6 -0.672 -5.067 -14.501 1.00 0.00 C ATOM 98 O THR A 6 -1.182 -4.786 -13.439 1.00 0.00 O ATOM 99 CB THR A 6 1.219 -6.397 -13.701 1.00 0.00 C ATOM 100 OG1 THR A 6 1.681 -5.934 -12.424 1.00 0.00 O ATOM 101 CG2 THR A 6 2.309 -7.235 -14.339 1.00 0.00 C ATOM 0 H THR A 6 1.095 -3.325 -13.744 1.00 0.00 H new ATOM 0 HA THR A 6 1.075 -5.450 -15.648 1.00 0.00 H new ATOM 0 HB THR A 6 0.325 -7.003 -13.556 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.924 -6.702 -11.866 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.574 -8.056 -13.673 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.951 -7.638 -15.286 1.00 0.00 H new ATOM 0 HG23 THR A 6 3.187 -6.615 -14.517 1.00 0.00 H new ATOM 109 N LEU A 7 -1.364 -5.270 -15.613 1.00 0.00 N ATOM 110 CA LEU A 7 -2.815 -5.159 -15.653 1.00 0.00 C ATOM 111 C LEU A 7 -3.454 -6.495 -16.013 1.00 0.00 C ATOM 112 O LEU A 7 -4.670 -6.661 -15.914 1.00 0.00 O ATOM 113 CB LEU A 7 -3.243 -4.096 -16.655 1.00 0.00 C ATOM 114 CG LEU A 7 -2.735 -2.690 -16.346 1.00 0.00 C ATOM 115 CD1 LEU A 7 -2.537 -1.876 -17.611 1.00 0.00 C ATOM 116 CD2 LEU A 7 -3.698 -1.994 -15.419 1.00 0.00 C ATOM 0 H LEU A 7 -0.939 -5.515 -16.507 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.155 -4.867 -14.659 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.891 -4.386 -17.645 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.332 -4.073 -16.698 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.764 -2.779 -15.860 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.175 -0.881 -17.351 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.808 -2.371 -18.252 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.486 -1.790 -18.140 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.332 -0.991 -15.201 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.677 -1.928 -15.894 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.783 -2.559 -14.491 1.00 0.00 H new ATOM 128 N GLY A 8 -2.618 -7.442 -16.431 1.00 0.00 N ATOM 129 CA GLY A 8 -3.089 -8.760 -16.805 1.00 0.00 C ATOM 130 C GLY A 8 -4.504 -8.760 -17.352 1.00 0.00 C ATOM 131 O GLY A 8 -4.706 -8.666 -18.563 1.00 0.00 O ATOM 0 H GLY A 8 -1.610 -7.314 -16.517 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.417 -9.179 -17.554 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.044 -9.415 -15.935 1.00 0.00 H new ATOM 135 N PRO A 9 -5.508 -8.875 -16.472 1.00 0.00 N ATOM 136 CA PRO A 9 -6.922 -8.900 -16.868 1.00 0.00 C ATOM 137 C PRO A 9 -7.365 -7.625 -17.581 1.00 0.00 C ATOM 138 O PRO A 9 -8.331 -7.637 -18.344 1.00 0.00 O ATOM 139 CB PRO A 9 -7.667 -9.049 -15.535 1.00 0.00 C ATOM 140 CG PRO A 9 -6.692 -8.603 -14.499 1.00 0.00 C ATOM 141 CD PRO A 9 -5.344 -9.002 -15.017 1.00 0.00 C ATOM 0 HA PRO A 9 -7.120 -9.701 -17.580 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.570 -8.439 -15.517 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.976 -10.081 -15.368 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.749 -7.526 -14.345 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.898 -9.074 -13.538 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.556 -8.350 -14.640 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.083 -10.019 -14.726 1.00 0.00 H new ATOM 149 N ASP A 10 -6.665 -6.526 -17.325 1.00 0.00 N ATOM 150 CA ASP A 10 -7.008 -5.247 -17.944 1.00 0.00 C ATOM 151 C ASP A 10 -6.146 -4.980 -19.175 1.00 0.00 C ATOM 152 O ASP A 10 -6.658 -4.631 -20.239 1.00 0.00 O ATOM 153 CB ASP A 10 -6.853 -4.100 -16.941 1.00 0.00 C ATOM 154 CG ASP A 10 -6.643 -4.587 -15.520 1.00 0.00 C ATOM 155 OD1 ASP A 10 -7.377 -5.503 -15.092 1.00 0.00 O ATOM 156 OD2 ASP A 10 -5.745 -4.053 -14.836 1.00 0.00 O ATOM 0 H ASP A 10 -5.861 -6.492 -16.698 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.050 -5.304 -18.259 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.008 -3.477 -17.236 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.741 -3.469 -16.977 1.00 0.00 H new ATOM 161 N GLY A 11 -4.836 -5.143 -19.026 1.00 0.00 N ATOM 162 CA GLY A 11 -3.926 -4.910 -20.134 1.00 0.00 C ATOM 163 C GLY A 11 -2.512 -5.353 -19.818 1.00 0.00 C ATOM 164 O GLY A 11 -2.142 -6.502 -20.059 1.00 0.00 O ATOM 0 H GLY A 11 -4.387 -5.433 -18.157 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.284 -5.444 -21.014 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.925 -3.849 -20.384 1.00 0.00 H new ATOM 168 N LYS A 12 -1.733 -4.443 -19.250 1.00 0.00 N ATOM 169 CA LYS A 12 -0.366 -4.739 -18.865 1.00 0.00 C ATOM 170 C LYS A 12 0.409 -3.477 -18.498 1.00 0.00 C ATOM 171 O LYS A 12 1.146 -2.936 -19.321 1.00 0.00 O ATOM 172 CB LYS A 12 0.355 -5.489 -19.986 1.00 0.00 C ATOM 173 CG LYS A 12 0.823 -6.878 -19.586 1.00 0.00 C ATOM 174 CD LYS A 12 0.088 -7.958 -20.365 1.00 0.00 C ATOM 175 CE LYS A 12 0.998 -9.135 -20.677 1.00 0.00 C ATOM 176 NZ LYS A 12 0.755 -9.678 -22.042 1.00 0.00 N ATOM 0 H LYS A 12 -2.030 -3.489 -19.046 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.409 -5.372 -17.978 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.313 -5.573 -20.844 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.216 -4.903 -20.308 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.895 -6.967 -19.762 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.662 -7.024 -18.518 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.771 -8.303 -19.789 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.299 -7.539 -21.294 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.039 -8.822 -20.591 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.839 -9.922 -19.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.395 -10.479 -22.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.231 -10.000 -22.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.931 -8.935 -22.748 1.00 0.00 H new ATOM 190 N ARG A 13 0.269 -3.027 -17.246 1.00 0.00 N ATOM 191 CA ARG A 13 0.999 -1.846 -16.794 1.00 0.00 C ATOM 192 C ARG A 13 0.452 -1.211 -15.524 1.00 0.00 C ATOM 193 O ARG A 13 0.660 -0.017 -15.308 1.00 0.00 O ATOM 194 CB ARG A 13 1.067 -0.787 -17.888 1.00 0.00 C ATOM 195 CG ARG A 13 2.470 -0.580 -18.435 1.00 0.00 C ATOM 196 CD ARG A 13 3.030 0.777 -18.036 1.00 0.00 C ATOM 197 NE ARG A 13 2.081 1.856 -18.297 1.00 0.00 N ATOM 198 CZ ARG A 13 2.383 3.146 -18.183 1.00 0.00 C ATOM 199 NH1 ARG A 13 3.601 3.513 -17.808 1.00 0.00 N ATOM 200 NH2 ARG A 13 1.467 4.069 -18.444 1.00 0.00 N ATOM 0 H ARG A 13 -0.332 -3.456 -16.542 1.00 0.00 H new ATOM 0 HA ARG A 13 1.996 -2.217 -16.558 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.404 -1.074 -18.704 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.695 0.158 -17.493 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.126 -1.368 -18.065 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.454 -0.663 -19.522 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.286 0.767 -16.976 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.953 0.965 -18.585 1.00 0.00 H new ATOM 0 HE ARG A 13 1.134 1.606 -18.583 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.308 2.805 -17.607 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.831 4.503 -17.721 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.529 3.790 -18.733 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.700 5.058 -18.356 1.00 0.00 H new ATOM 214 N ILE A 14 -0.184 -1.975 -14.640 1.00 0.00 N ATOM 215 CA ILE A 14 -0.632 -1.380 -13.402 1.00 0.00 C ATOM 216 C ILE A 14 0.589 -0.753 -12.767 1.00 0.00 C ATOM 217 O ILE A 14 1.408 -1.465 -12.199 1.00 0.00 O ATOM 218 CB ILE A 14 -1.258 -2.399 -12.431 1.00 0.00 C ATOM 219 CG1 ILE A 14 -2.613 -2.871 -12.962 1.00 0.00 C ATOM 220 CG2 ILE A 14 -1.409 -1.798 -11.043 1.00 0.00 C ATOM 221 CD1 ILE A 14 -3.267 -3.926 -12.097 1.00 0.00 C ATOM 0 H ILE A 14 -0.391 -2.967 -14.756 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.416 -0.654 -13.615 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.593 -3.259 -12.357 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.281 -2.014 -13.043 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.481 -3.268 -13.968 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.853 -2.535 -10.374 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.429 -1.507 -10.664 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.053 -0.920 -11.095 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.223 -4.213 -12.534 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.619 -4.800 -12.036 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.431 -3.526 -11.096 1.00 0.00 H new ATOM 233 N TYR A 15 0.710 0.565 -12.950 1.00 0.00 N ATOM 234 CA TYR A 15 1.835 1.379 -12.477 1.00 0.00 C ATOM 235 C TYR A 15 2.852 1.615 -13.589 1.00 0.00 C ATOM 236 O TYR A 15 2.759 2.608 -14.307 1.00 0.00 O ATOM 237 CB TYR A 15 2.536 0.818 -11.233 1.00 0.00 C ATOM 238 CG TYR A 15 3.909 1.415 -11.005 1.00 0.00 C ATOM 239 CD1 TYR A 15 4.037 2.699 -10.496 1.00 0.00 C ATOM 240 CD2 TYR A 15 5.072 0.706 -11.300 1.00 0.00 C ATOM 241 CE1 TYR A 15 5.279 3.263 -10.284 1.00 0.00 C ATOM 242 CE2 TYR A 15 6.317 1.266 -11.090 1.00 0.00 C ATOM 243 CZ TYR A 15 6.415 2.544 -10.583 1.00 0.00 C ATOM 244 OH TYR A 15 7.652 3.105 -10.371 1.00 0.00 O ATOM 0 H TYR A 15 0.007 1.112 -13.446 1.00 0.00 H new ATOM 0 HA TYR A 15 1.392 2.329 -12.178 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.915 1.006 -10.357 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.628 -0.264 -11.332 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.149 3.268 -10.261 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.999 -0.295 -11.698 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.360 4.264 -9.885 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.210 0.705 -11.322 1.00 0.00 H new ATOM 0 HH TYR A 15 8.212 2.481 -9.863 1.00 0.00 H new ATOM 254 N THR A 16 3.817 0.704 -13.716 1.00 0.00 N ATOM 255 CA THR A 16 4.869 0.808 -14.734 1.00 0.00 C ATOM 256 C THR A 16 6.183 0.233 -14.200 1.00 0.00 C ATOM 257 O THR A 16 6.172 -0.697 -13.397 1.00 0.00 O ATOM 258 CB THR A 16 5.093 2.268 -15.191 1.00 0.00 C ATOM 259 OG1 THR A 16 6.237 2.387 -16.048 1.00 0.00 O ATOM 260 CG2 THR A 16 5.287 3.188 -13.996 1.00 0.00 C ATOM 0 H THR A 16 3.894 -0.122 -13.122 1.00 0.00 H new ATOM 0 HA THR A 16 4.537 0.232 -15.598 1.00 0.00 H new ATOM 0 HB THR A 16 4.201 2.561 -15.744 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.251 1.639 -16.681 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.443 4.209 -14.344 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.401 3.152 -13.362 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.156 2.863 -13.424 1.00 0.00 H new ATOM 268 N LEU A 17 7.312 0.783 -14.644 1.00 0.00 N ATOM 269 CA LEU A 17 8.619 0.310 -14.198 1.00 0.00 C ATOM 270 C LEU A 17 9.446 1.458 -13.623 1.00 0.00 C ATOM 271 O LEU A 17 9.218 2.623 -13.946 1.00 0.00 O ATOM 272 CB LEU A 17 9.363 -0.359 -15.362 1.00 0.00 C ATOM 273 CG LEU A 17 10.861 -0.053 -15.457 1.00 0.00 C ATOM 274 CD1 LEU A 17 11.588 -1.164 -16.200 1.00 0.00 C ATOM 275 CD2 LEU A 17 11.089 1.285 -16.142 1.00 0.00 C ATOM 0 H LEU A 17 7.347 1.554 -15.310 1.00 0.00 H new ATOM 0 HA LEU A 17 8.469 -0.426 -13.408 1.00 0.00 H new ATOM 0 HB2 LEU A 17 9.236 -1.438 -15.278 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.889 -0.054 -16.295 1.00 0.00 H new ATOM 0 HG LEU A 17 11.265 0.005 -14.446 1.00 0.00 H new ATOM 0 HD11 LEU A 17 12.651 -0.929 -16.257 1.00 0.00 H new ATOM 0 HD12 LEU A 17 11.453 -2.106 -15.668 1.00 0.00 H new ATOM 0 HD13 LEU A 17 11.182 -1.254 -17.207 1.00 0.00 H new ATOM 0 HD21 LEU A 17 12.159 1.486 -16.201 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.670 1.255 -17.148 1.00 0.00 H new ATOM 0 HD23 LEU A 17 10.602 2.075 -15.569 1.00 0.00 H new ATOM 287 N LYS A 18 10.411 1.118 -12.772 1.00 0.00 N ATOM 288 CA LYS A 18 11.273 2.120 -12.156 1.00 0.00 C ATOM 289 C LYS A 18 12.402 1.466 -11.363 1.00 0.00 C ATOM 290 O LYS A 18 13.549 1.440 -11.809 1.00 0.00 O ATOM 291 CB LYS A 18 10.458 3.037 -11.247 1.00 0.00 C ATOM 292 CG LYS A 18 10.799 4.510 -11.406 1.00 0.00 C ATOM 293 CD LYS A 18 10.275 5.063 -12.721 1.00 0.00 C ATOM 294 CE LYS A 18 8.756 5.038 -12.772 1.00 0.00 C ATOM 295 NZ LYS A 18 8.152 5.933 -11.745 1.00 0.00 N ATOM 0 H LYS A 18 10.614 0.158 -12.494 1.00 0.00 H new ATOM 0 HA LYS A 18 11.718 2.714 -12.955 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.398 2.893 -11.456 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.621 2.745 -10.210 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.373 5.075 -10.577 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.880 4.642 -11.359 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.627 6.086 -12.852 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.677 4.478 -13.548 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.421 5.344 -13.763 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.404 4.018 -12.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.384 6.487 -12.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.770 5.359 -10.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.879 6.578 -11.376 1.00 0.00 H new ATOM 309 N LYS A 19 12.075 0.941 -10.185 1.00 0.00 N ATOM 310 CA LYS A 19 13.074 0.295 -9.339 1.00 0.00 C ATOM 311 C LYS A 19 12.427 -0.421 -8.156 1.00 0.00 C ATOM 312 O LYS A 19 11.224 -0.679 -8.150 1.00 0.00 O ATOM 313 CB LYS A 19 14.080 1.327 -8.831 1.00 0.00 C ATOM 314 CG LYS A 19 13.495 2.300 -7.821 1.00 0.00 C ATOM 315 CD LYS A 19 14.096 2.097 -6.440 1.00 0.00 C ATOM 316 CE LYS A 19 15.603 2.287 -6.454 1.00 0.00 C ATOM 317 NZ LYS A 19 16.024 3.453 -5.630 1.00 0.00 N ATOM 0 H LYS A 19 11.132 0.950 -9.796 1.00 0.00 H new ATOM 0 HA LYS A 19 13.590 -0.450 -9.945 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.923 0.807 -8.376 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.472 1.888 -9.679 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.677 3.323 -8.152 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.414 2.169 -7.772 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.646 2.801 -5.740 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.858 1.095 -6.082 1.00 0.00 H new ATOM 0 HE2 LYS A 19 16.086 1.385 -6.079 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.942 2.427 -7.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.059 3.548 -5.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.584 4.318 -6.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.724 3.308 -4.645 1.00 0.00 H new ATOM 331 N VAL A 20 13.246 -0.738 -7.156 1.00 0.00 N ATOM 332 CA VAL A 20 12.776 -1.426 -5.958 1.00 0.00 C ATOM 333 C VAL A 20 11.554 -0.739 -5.361 1.00 0.00 C ATOM 334 O VAL A 20 10.796 -1.346 -4.605 1.00 0.00 O ATOM 335 CB VAL A 20 13.877 -1.486 -4.884 1.00 0.00 C ATOM 336 CG1 VAL A 20 13.554 -2.548 -3.845 1.00 0.00 C ATOM 337 CG2 VAL A 20 15.232 -1.746 -5.522 1.00 0.00 C ATOM 0 H VAL A 20 14.244 -0.528 -7.153 1.00 0.00 H new ATOM 0 HA VAL A 20 12.507 -2.437 -6.265 1.00 0.00 H new ATOM 0 HB VAL A 20 13.919 -0.521 -4.379 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.344 -2.575 -3.095 1.00 0.00 H new ATOM 0 HG12 VAL A 20 12.605 -2.310 -3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 20 13.481 -3.521 -4.330 1.00 0.00 H new ATOM 0 HG21 VAL A 20 15.998 -1.785 -4.747 1.00 0.00 H new ATOM 0 HG22 VAL A 20 15.207 -2.696 -6.055 1.00 0.00 H new ATOM 0 HG23 VAL A 20 15.465 -0.943 -6.222 1.00 0.00 H new ATOM 347 N THR A 21 11.372 0.530 -5.699 1.00 0.00 N ATOM 348 CA THR A 21 10.244 1.299 -5.192 1.00 0.00 C ATOM 349 C THR A 21 8.924 0.749 -5.718 1.00 0.00 C ATOM 350 O THR A 21 8.172 1.450 -6.397 1.00 0.00 O ATOM 351 CB THR A 21 10.369 2.786 -5.571 1.00 0.00 C ATOM 352 OG1 THR A 21 9.437 3.593 -4.839 1.00 0.00 O ATOM 353 CG2 THR A 21 10.121 2.989 -7.058 1.00 0.00 C ATOM 0 H THR A 21 11.991 1.049 -6.322 1.00 0.00 H new ATOM 0 HA THR A 21 10.256 1.210 -4.106 1.00 0.00 H new ATOM 0 HB THR A 21 11.385 3.092 -5.320 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.523 3.311 -5.051 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.215 4.047 -7.301 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.853 2.419 -7.630 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.117 2.646 -7.310 1.00 0.00 H new ATOM 361 N GLU A 22 8.650 -0.512 -5.401 1.00 0.00 N ATOM 362 CA GLU A 22 7.421 -1.164 -5.840 1.00 0.00 C ATOM 363 C GLU A 22 6.320 -1.021 -4.793 1.00 0.00 C ATOM 364 O GLU A 22 5.436 -0.173 -4.919 1.00 0.00 O ATOM 365 CB GLU A 22 7.669 -2.648 -6.134 1.00 0.00 C ATOM 366 CG GLU A 22 8.722 -3.295 -5.248 1.00 0.00 C ATOM 367 CD GLU A 22 10.068 -3.413 -5.937 1.00 0.00 C ATOM 368 OE1 GLU A 22 10.255 -2.765 -6.988 1.00 0.00 O ATOM 369 OE2 GLU A 22 10.934 -4.154 -5.427 1.00 0.00 O ATOM 0 H GLU A 22 9.263 -1.104 -4.841 1.00 0.00 H new ATOM 0 HA GLU A 22 7.095 -0.672 -6.756 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.731 -3.191 -6.019 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.973 -2.754 -7.175 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.835 -2.709 -4.336 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.382 -4.287 -4.950 1.00 0.00 H new ATOM 376 N SER A 23 6.380 -1.857 -3.763 1.00 0.00 N ATOM 377 CA SER A 23 5.390 -1.829 -2.692 1.00 0.00 C ATOM 378 C SER A 23 5.860 -2.635 -1.494 1.00 0.00 C ATOM 379 O SER A 23 7.013 -3.060 -1.422 1.00 0.00 O ATOM 380 CB SER A 23 4.046 -2.369 -3.185 1.00 0.00 C ATOM 381 OG SER A 23 4.073 -2.609 -4.581 1.00 0.00 O ATOM 0 H SER A 23 7.106 -2.564 -3.646 1.00 0.00 H new ATOM 0 HA SER A 23 5.264 -0.791 -2.385 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.807 -3.293 -2.659 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.256 -1.655 -2.951 1.00 0.00 H new ATOM 0 HG SER A 23 3.203 -2.955 -4.870 1.00 0.00 H new ATOM 387 N GLY A 24 4.950 -2.835 -0.557 1.00 0.00 N ATOM 388 CA GLY A 24 5.265 -3.585 0.644 1.00 0.00 C ATOM 389 C GLY A 24 4.043 -3.833 1.504 1.00 0.00 C ATOM 390 O GLY A 24 2.986 -3.248 1.272 1.00 0.00 O ATOM 0 H GLY A 24 3.991 -2.490 -0.605 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.711 -4.540 0.367 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.011 -3.041 1.224 1.00 0.00 H new ATOM 394 N GLU A 25 4.184 -4.707 2.497 1.00 0.00 N ATOM 395 CA GLU A 25 3.076 -5.033 3.388 1.00 0.00 C ATOM 396 C GLU A 25 1.939 -5.673 2.603 1.00 0.00 C ATOM 397 O GLU A 25 1.688 -6.874 2.719 1.00 0.00 O ATOM 398 CB GLU A 25 2.574 -3.775 4.097 1.00 0.00 C ATOM 399 CG GLU A 25 2.546 -3.901 5.612 1.00 0.00 C ATOM 400 CD GLU A 25 1.231 -4.454 6.126 1.00 0.00 C ATOM 401 OE1 GLU A 25 0.683 -5.374 5.486 1.00 0.00 O ATOM 402 OE2 GLU A 25 0.750 -3.965 7.170 1.00 0.00 O ATOM 0 H GLU A 25 5.052 -5.201 2.704 1.00 0.00 H new ATOM 0 HA GLU A 25 3.432 -5.740 4.137 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.211 -2.934 3.822 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.570 -3.544 3.741 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.360 -4.550 5.934 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.724 -2.922 6.058 1.00 0.00 H new ATOM 409 N ILE A 26 1.263 -4.866 1.794 1.00 0.00 N ATOM 410 CA ILE A 26 0.163 -5.352 0.974 1.00 0.00 C ATOM 411 C ILE A 26 0.600 -6.574 0.179 1.00 0.00 C ATOM 412 O ILE A 26 1.793 -6.860 0.079 1.00 0.00 O ATOM 413 CB ILE A 26 -0.335 -4.254 0.003 1.00 0.00 C ATOM 414 CG1 ILE A 26 -1.714 -4.629 -0.570 1.00 0.00 C ATOM 415 CG2 ILE A 26 0.692 -3.999 -1.103 1.00 0.00 C ATOM 416 CD1 ILE A 26 -1.693 -5.157 -1.993 1.00 0.00 C ATOM 0 H ILE A 26 1.459 -3.870 1.689 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.656 -5.625 1.640 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.450 -3.322 0.557 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.166 -5.382 0.075 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.358 -3.750 -0.534 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.320 -3.224 -1.773 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.632 -3.674 -0.658 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.856 -4.918 -1.666 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.709 -5.394 -2.308 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.274 -4.400 -2.656 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.080 -6.057 -2.038 1.00 0.00 H new ATOM 428 N THR A 27 -0.359 -7.282 -0.407 1.00 0.00 N ATOM 429 CA THR A 27 -0.040 -8.452 -1.210 1.00 0.00 C ATOM 430 C THR A 27 1.017 -8.083 -2.237 1.00 0.00 C ATOM 431 O THR A 27 1.741 -8.941 -2.744 1.00 0.00 O ATOM 432 CB THR A 27 -1.285 -9.004 -1.932 1.00 0.00 C ATOM 433 OG1 THR A 27 -2.176 -9.652 -1.015 1.00 0.00 O ATOM 434 CG2 THR A 27 -0.890 -10.003 -3.008 1.00 0.00 C ATOM 0 H THR A 27 -1.354 -7.068 -0.341 1.00 0.00 H new ATOM 0 HA THR A 27 0.333 -9.229 -0.543 1.00 0.00 H new ATOM 0 HB THR A 27 -1.791 -8.152 -2.386 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.957 -9.990 -1.501 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.786 -10.378 -3.503 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.248 -9.514 -3.741 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.352 -10.834 -2.553 1.00 0.00 H new ATOM 442 N LYS A 28 1.083 -6.783 -2.526 1.00 0.00 N ATOM 443 CA LYS A 28 2.030 -6.218 -3.482 1.00 0.00 C ATOM 444 C LYS A 28 1.341 -5.941 -4.809 1.00 0.00 C ATOM 445 O LYS A 28 1.024 -6.859 -5.566 1.00 0.00 O ATOM 446 CB LYS A 28 3.249 -7.132 -3.677 1.00 0.00 C ATOM 447 CG LYS A 28 3.112 -8.117 -4.828 1.00 0.00 C ATOM 448 CD LYS A 28 4.201 -9.177 -4.784 1.00 0.00 C ATOM 449 CE LYS A 28 4.558 -9.667 -6.178 1.00 0.00 C ATOM 450 NZ LYS A 28 5.864 -10.380 -6.199 1.00 0.00 N ATOM 0 H LYS A 28 0.473 -6.087 -2.097 1.00 0.00 H new ATOM 0 HA LYS A 28 2.394 -5.274 -3.076 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.130 -6.513 -3.846 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.423 -7.689 -2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.134 -8.596 -4.784 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.162 -7.581 -5.776 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.089 -8.768 -4.302 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.867 -10.018 -4.176 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.775 -10.333 -6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.596 -8.819 -6.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.070 -10.698 -7.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.616 -9.737 -5.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.820 -11.204 -5.566 1.00 0.00 H new ATOM 464 N SER A 29 1.093 -4.665 -5.078 1.00 0.00 N ATOM 465 CA SER A 29 0.424 -4.274 -6.306 1.00 0.00 C ATOM 466 C SER A 29 -0.749 -5.204 -6.575 1.00 0.00 C ATOM 467 O SER A 29 -1.264 -5.831 -5.653 1.00 0.00 O ATOM 468 CB SER A 29 1.408 -4.307 -7.470 1.00 0.00 C ATOM 469 OG SER A 29 1.363 -5.552 -8.144 1.00 0.00 O ATOM 0 H SER A 29 1.344 -3.890 -4.465 1.00 0.00 H new ATOM 0 HA SER A 29 0.047 -3.257 -6.199 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.176 -3.504 -8.169 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.418 -4.126 -7.101 1.00 0.00 H new ATOM 0 HG SER A 29 1.391 -6.280 -7.489 1.00 0.00 H new ATOM 475 N ALA A 30 -1.167 -5.295 -7.833 1.00 0.00 N ATOM 476 CA ALA A 30 -2.284 -6.158 -8.196 1.00 0.00 C ATOM 477 C ALA A 30 -3.357 -6.139 -7.120 1.00 0.00 C ATOM 478 O ALA A 30 -3.257 -6.850 -6.120 1.00 0.00 O ATOM 479 CB ALA A 30 -1.825 -7.584 -8.418 1.00 0.00 C ATOM 0 H ALA A 30 -0.752 -4.785 -8.613 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.701 -5.771 -9.126 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -2.680 -8.204 -8.687 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.091 -7.609 -9.223 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.373 -7.967 -7.503 1.00 0.00 H new ATOM 485 N HIS A 31 -4.378 -5.324 -7.333 1.00 0.00 N ATOM 486 CA HIS A 31 -5.476 -5.201 -6.381 1.00 0.00 C ATOM 487 C HIS A 31 -5.709 -6.508 -5.628 1.00 0.00 C ATOM 488 O HIS A 31 -5.999 -7.540 -6.232 1.00 0.00 O ATOM 489 CB HIS A 31 -6.769 -4.787 -7.088 1.00 0.00 C ATOM 490 CG HIS A 31 -6.647 -4.677 -8.577 1.00 0.00 C ATOM 491 ND1 HIS A 31 -7.070 -3.574 -9.288 1.00 0.00 N ATOM 492 CD2 HIS A 31 -6.151 -5.545 -9.490 1.00 0.00 C ATOM 493 CE1 HIS A 31 -6.839 -3.768 -10.574 1.00 0.00 C ATOM 494 NE2 HIS A 31 -6.282 -4.956 -10.723 1.00 0.00 N ATOM 0 H HIS A 31 -4.471 -4.734 -8.160 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.194 -4.429 -5.665 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.548 -5.512 -6.851 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.096 -3.827 -6.690 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.731 -6.519 -9.286 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.067 -3.073 -11.369 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.996 -5.369 -11.611 1.00 0.00 H new ATOM 503 N PRO A 32 -5.608 -6.469 -4.292 1.00 0.00 N ATOM 504 CA PRO A 32 -5.833 -7.642 -3.452 1.00 0.00 C ATOM 505 C PRO A 32 -7.321 -7.908 -3.258 1.00 0.00 C ATOM 506 O PRO A 32 -7.714 -8.937 -2.707 1.00 0.00 O ATOM 507 CB PRO A 32 -5.177 -7.250 -2.132 1.00 0.00 C ATOM 508 CG PRO A 32 -5.329 -5.769 -2.066 1.00 0.00 C ATOM 509 CD PRO A 32 -5.300 -5.269 -3.491 1.00 0.00 C ATOM 0 HA PRO A 32 -5.428 -8.557 -3.883 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -5.663 -7.737 -1.287 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.127 -7.543 -2.108 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.265 -5.497 -1.579 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -4.524 -5.322 -1.482 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -6.035 -4.480 -3.653 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.326 -4.855 -3.750 1.00 0.00 H new ATOM 517 N ALA A 33 -8.137 -6.963 -3.726 1.00 0.00 N ATOM 518 CA ALA A 33 -9.588 -7.062 -3.630 1.00 0.00 C ATOM 519 C ALA A 33 -10.116 -6.333 -2.399 1.00 0.00 C ATOM 520 O ALA A 33 -11.147 -5.662 -2.464 1.00 0.00 O ATOM 521 CB ALA A 33 -10.050 -8.513 -3.625 1.00 0.00 C ATOM 0 H ALA A 33 -7.809 -6.111 -4.181 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.999 -6.578 -4.516 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -11.137 -8.548 -3.552 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.732 -8.999 -4.547 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -9.612 -9.031 -2.772 1.00 0.00 H new ATOM 527 N ARG A 34 -9.409 -6.462 -1.280 1.00 0.00 N ATOM 528 CA ARG A 34 -9.820 -5.804 -0.043 1.00 0.00 C ATOM 529 C ARG A 34 -10.401 -4.426 -0.340 1.00 0.00 C ATOM 530 O ARG A 34 -11.590 -4.182 -0.132 1.00 0.00 O ATOM 531 CB ARG A 34 -8.634 -5.679 0.915 1.00 0.00 C ATOM 532 CG ARG A 34 -8.791 -6.494 2.187 1.00 0.00 C ATOM 533 CD ARG A 34 -9.163 -7.936 1.882 1.00 0.00 C ATOM 534 NE ARG A 34 -8.277 -8.883 2.554 1.00 0.00 N ATOM 535 CZ ARG A 34 -8.168 -8.979 3.875 1.00 0.00 C ATOM 536 NH1 ARG A 34 -8.887 -8.189 4.661 1.00 0.00 N ATOM 537 NH2 ARG A 34 -7.342 -9.867 4.412 1.00 0.00 N ATOM 0 H ARG A 34 -8.554 -7.013 -1.204 1.00 0.00 H new ATOM 0 HA ARG A 34 -10.590 -6.413 0.431 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -7.727 -5.996 0.400 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -8.501 -4.630 1.180 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -7.860 -6.469 2.753 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.559 -6.044 2.816 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.192 -8.119 2.193 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.121 -8.101 0.805 1.00 0.00 H new ATOM 0 HE ARG A 34 -7.711 -9.505 1.977 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -9.525 -7.506 4.252 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.802 -8.264 5.675 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -6.789 -10.478 3.811 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.260 -9.939 5.426 1.00 0.00 H new ATOM 551 N PHE A 35 -9.555 -3.533 -0.840 1.00 0.00 N ATOM 552 CA PHE A 35 -9.978 -2.181 -1.184 1.00 0.00 C ATOM 553 C PHE A 35 -8.961 -1.519 -2.097 1.00 0.00 C ATOM 554 O PHE A 35 -8.603 -0.355 -1.925 1.00 0.00 O ATOM 555 CB PHE A 35 -10.191 -1.341 0.076 1.00 0.00 C ATOM 556 CG PHE A 35 -9.582 -1.944 1.309 1.00 0.00 C ATOM 557 CD1 PHE A 35 -8.248 -1.729 1.611 1.00 0.00 C ATOM 558 CD2 PHE A 35 -10.343 -2.726 2.162 1.00 0.00 C ATOM 559 CE1 PHE A 35 -7.683 -2.283 2.744 1.00 0.00 C ATOM 560 CE2 PHE A 35 -9.784 -3.282 3.297 1.00 0.00 C ATOM 561 CZ PHE A 35 -8.451 -3.060 3.588 1.00 0.00 C ATOM 0 H PHE A 35 -8.568 -3.722 -1.017 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.928 -2.248 -1.715 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.766 -0.350 -0.082 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -11.261 -1.207 0.237 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.643 -1.122 0.954 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -11.384 -2.903 1.938 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.641 -2.108 2.969 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -10.388 -3.889 3.956 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.011 -3.494 4.474 1.00 0.00 H new ATOM 571 N SER A 36 -8.511 -2.287 -3.076 1.00 0.00 N ATOM 572 CA SER A 36 -7.538 -1.820 -4.052 1.00 0.00 C ATOM 573 C SER A 36 -6.471 -0.921 -3.429 1.00 0.00 C ATOM 574 O SER A 36 -6.202 0.162 -3.943 1.00 0.00 O ATOM 575 CB SER A 36 -8.247 -1.070 -5.180 1.00 0.00 C ATOM 576 OG SER A 36 -8.602 0.242 -4.778 1.00 0.00 O ATOM 0 H SER A 36 -8.810 -3.252 -3.217 1.00 0.00 H new ATOM 0 HA SER A 36 -7.033 -2.701 -4.448 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.597 -1.022 -6.054 1.00 0.00 H new ATOM 0 HB3 SER A 36 -9.142 -1.617 -5.478 1.00 0.00 H new ATOM 0 HG SER A 36 -8.603 0.295 -3.799 1.00 0.00 H new ATOM 582 N PRO A 37 -5.835 -1.359 -2.321 1.00 0.00 N ATOM 583 CA PRO A 37 -4.775 -0.586 -1.655 1.00 0.00 C ATOM 584 C PRO A 37 -3.678 -0.177 -2.619 1.00 0.00 C ATOM 585 O PRO A 37 -3.964 0.401 -3.667 1.00 0.00 O ATOM 586 CB PRO A 37 -4.260 -1.553 -0.580 1.00 0.00 C ATOM 587 CG PRO A 37 -5.414 -2.443 -0.305 1.00 0.00 C ATOM 588 CD PRO A 37 -6.081 -2.640 -1.635 1.00 0.00 C ATOM 0 HA PRO A 37 -5.135 0.356 -1.242 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.397 -2.118 -0.933 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -3.946 -1.020 0.317 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -5.087 -3.393 0.117 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -6.097 -1.992 0.416 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -5.652 -3.480 -2.182 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.147 -2.842 -1.526 1.00 0.00 H new ATOM 596 N ASP A 38 -2.424 -0.458 -2.285 1.00 0.00 N ATOM 597 CA ASP A 38 -1.343 -0.091 -3.172 1.00 0.00 C ATOM 598 C ASP A 38 -1.757 -0.413 -4.593 1.00 0.00 C ATOM 599 O ASP A 38 -2.105 0.479 -5.369 1.00 0.00 O ATOM 600 CB ASP A 38 -0.056 -0.833 -2.797 1.00 0.00 C ATOM 601 CG ASP A 38 0.918 -0.935 -3.955 1.00 0.00 C ATOM 602 OD1 ASP A 38 0.695 -1.782 -4.846 1.00 0.00 O ATOM 603 OD2 ASP A 38 1.904 -0.167 -3.972 1.00 0.00 O ATOM 0 H ASP A 38 -2.141 -0.928 -1.425 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.140 0.976 -3.082 1.00 0.00 H new ATOM 0 HB2 ASP A 38 0.426 -0.319 -1.966 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -0.307 -1.835 -2.449 1.00 0.00 H new ATOM 608 N ASP A 39 -1.737 -1.695 -4.924 1.00 0.00 N ATOM 609 CA ASP A 39 -2.139 -2.134 -6.252 1.00 0.00 C ATOM 610 C ASP A 39 -1.245 -1.544 -7.331 1.00 0.00 C ATOM 611 O ASP A 39 -1.394 -1.870 -8.505 1.00 0.00 O ATOM 612 CB ASP A 39 -3.584 -1.711 -6.516 1.00 0.00 C ATOM 613 CG ASP A 39 -4.255 -2.559 -7.576 1.00 0.00 C ATOM 614 OD1 ASP A 39 -3.533 -3.231 -8.343 1.00 0.00 O ATOM 615 OD2 ASP A 39 -5.501 -2.554 -7.640 1.00 0.00 O ATOM 0 H ASP A 39 -1.449 -2.446 -4.296 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.048 -3.220 -6.286 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -4.153 -1.778 -5.589 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.602 -0.666 -6.827 1.00 0.00 H new ATOM 620 N LYS A 40 -0.336 -0.659 -6.942 1.00 0.00 N ATOM 621 CA LYS A 40 0.542 -0.022 -7.907 1.00 0.00 C ATOM 622 C LYS A 40 -0.278 0.864 -8.831 1.00 0.00 C ATOM 623 O LYS A 40 -0.048 0.922 -10.037 1.00 0.00 O ATOM 624 CB LYS A 40 1.309 -1.072 -8.709 1.00 0.00 C ATOM 625 CG LYS A 40 2.521 -1.604 -7.970 1.00 0.00 C ATOM 626 CD LYS A 40 3.728 -0.700 -8.156 1.00 0.00 C ATOM 627 CE LYS A 40 3.609 0.564 -7.322 1.00 0.00 C ATOM 628 NZ LYS A 40 4.938 1.184 -7.055 1.00 0.00 N ATOM 0 H LYS A 40 -0.190 -0.370 -5.975 1.00 0.00 H new ATOM 0 HA LYS A 40 1.269 0.593 -7.377 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.642 -1.900 -8.947 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.628 -0.638 -9.656 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.291 -1.692 -6.908 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.757 -2.606 -8.329 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.634 -1.238 -7.876 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.827 -0.435 -9.209 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.972 1.281 -7.839 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.122 0.329 -6.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.852 2.220 -7.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.270 0.901 -6.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.620 0.865 -7.772 1.00 0.00 H new ATOM 642 N TYR A 41 -1.259 1.541 -8.249 1.00 0.00 N ATOM 643 CA TYR A 41 -2.133 2.418 -9.017 1.00 0.00 C ATOM 644 C TYR A 41 -1.672 3.876 -8.936 1.00 0.00 C ATOM 645 O TYR A 41 -0.753 4.268 -9.654 1.00 0.00 O ATOM 646 CB TYR A 41 -3.582 2.269 -8.547 1.00 0.00 C ATOM 647 CG TYR A 41 -4.411 1.372 -9.439 1.00 0.00 C ATOM 648 CD1 TYR A 41 -4.118 0.021 -9.562 1.00 0.00 C ATOM 649 CD2 TYR A 41 -5.484 1.880 -10.161 1.00 0.00 C ATOM 650 CE1 TYR A 41 -4.872 -0.800 -10.380 1.00 0.00 C ATOM 651 CE2 TYR A 41 -6.242 1.066 -10.980 1.00 0.00 C ATOM 652 CZ TYR A 41 -5.932 -0.273 -11.086 1.00 0.00 C ATOM 653 OH TYR A 41 -6.683 -1.086 -11.902 1.00 0.00 O ATOM 0 H TYR A 41 -1.469 1.500 -7.252 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.079 2.120 -10.064 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -3.588 1.868 -7.533 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.046 3.255 -8.503 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.288 -0.395 -9.010 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -5.729 2.929 -10.080 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.631 -1.849 -10.465 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -7.073 1.476 -11.534 1.00 0.00 H new ATOM 0 HH TYR A 41 -7.392 -0.559 -12.326 1.00 0.00 H new ATOM 663 N SER A 42 -2.313 4.668 -8.065 1.00 0.00 N ATOM 664 CA SER A 42 -1.977 6.086 -7.888 1.00 0.00 C ATOM 665 C SER A 42 -3.237 6.911 -7.652 1.00 0.00 C ATOM 666 O SER A 42 -3.612 7.186 -6.512 1.00 0.00 O ATOM 667 CB SER A 42 -1.242 6.645 -9.109 1.00 0.00 C ATOM 668 OG SER A 42 -1.453 8.040 -9.238 1.00 0.00 O ATOM 0 H SER A 42 -3.074 4.346 -7.467 1.00 0.00 H new ATOM 0 HA SER A 42 -1.322 6.154 -7.019 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.175 6.442 -9.019 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.588 6.137 -10.009 1.00 0.00 H new ATOM 0 HG SER A 42 -0.972 8.372 -10.024 1.00 0.00 H new ATOM 674 N ARG A 43 -3.883 7.307 -8.746 1.00 0.00 N ATOM 675 CA ARG A 43 -5.101 8.107 -8.680 1.00 0.00 C ATOM 676 C ARG A 43 -6.070 7.548 -7.644 1.00 0.00 C ATOM 677 O ARG A 43 -5.795 6.534 -7.002 1.00 0.00 O ATOM 678 CB ARG A 43 -5.778 8.154 -10.052 1.00 0.00 C ATOM 679 CG ARG A 43 -5.590 9.475 -10.779 1.00 0.00 C ATOM 680 CD ARG A 43 -6.647 9.672 -11.854 1.00 0.00 C ATOM 681 NE ARG A 43 -7.181 11.032 -11.853 1.00 0.00 N ATOM 682 CZ ARG A 43 -8.184 11.429 -12.629 1.00 0.00 C ATOM 683 NH1 ARG A 43 -8.758 10.574 -13.464 1.00 0.00 N ATOM 684 NH2 ARG A 43 -8.614 12.683 -12.571 1.00 0.00 N ATOM 0 H ARG A 43 -3.580 7.085 -9.694 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.823 9.118 -8.380 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.382 7.349 -10.671 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.844 7.966 -9.928 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.639 10.296 -10.064 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.599 9.505 -11.231 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.216 9.452 -12.831 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.460 8.963 -11.697 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.761 11.714 -11.222 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.430 9.609 -13.512 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.528 10.881 -14.059 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.175 13.344 -11.930 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.384 12.986 -13.167 1.00 0.00 H new ATOM 698 N GLN A 44 -7.207 8.218 -7.487 1.00 0.00 N ATOM 699 CA GLN A 44 -8.220 7.791 -6.530 1.00 0.00 C ATOM 700 C GLN A 44 -9.621 7.956 -7.108 1.00 0.00 C ATOM 701 O GLN A 44 -9.854 8.804 -7.969 1.00 0.00 O ATOM 702 CB GLN A 44 -8.093 8.591 -5.233 1.00 0.00 C ATOM 703 CG GLN A 44 -6.660 8.960 -4.884 1.00 0.00 C ATOM 704 CD GLN A 44 -6.577 9.983 -3.768 1.00 0.00 C ATOM 705 OE1 GLN A 44 -7.432 10.861 -3.648 1.00 0.00 O ATOM 706 NE2 GLN A 44 -5.542 9.874 -2.942 1.00 0.00 N ATOM 0 H GLN A 44 -7.450 9.059 -8.011 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.059 6.734 -6.316 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -8.684 9.503 -5.319 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -8.520 8.011 -4.415 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.119 8.061 -4.589 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.164 9.354 -5.771 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.857 9.131 -3.078 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.433 10.533 -2.172 1.00 0.00 H new ATOM 715 N ARG A 45 -10.551 7.139 -6.626 1.00 0.00 N ATOM 716 CA ARG A 45 -11.932 7.190 -7.088 1.00 0.00 C ATOM 717 C ARG A 45 -12.868 6.596 -6.041 1.00 0.00 C ATOM 718 O ARG A 45 -12.809 5.401 -5.748 1.00 0.00 O ATOM 719 CB ARG A 45 -12.080 6.435 -8.410 1.00 0.00 C ATOM 720 CG ARG A 45 -11.141 5.247 -8.541 1.00 0.00 C ATOM 721 CD ARG A 45 -11.896 3.978 -8.903 1.00 0.00 C ATOM 722 NE ARG A 45 -12.894 4.215 -9.943 1.00 0.00 N ATOM 723 CZ ARG A 45 -13.649 3.257 -10.470 1.00 0.00 C ATOM 724 NH1 ARG A 45 -13.520 2.005 -10.055 1.00 0.00 N ATOM 725 NH2 ARG A 45 -14.535 3.550 -11.412 1.00 0.00 N ATOM 0 H ARG A 45 -10.372 6.432 -5.913 1.00 0.00 H new ATOM 0 HA ARG A 45 -12.202 8.234 -7.247 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -13.108 6.087 -8.507 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.898 7.124 -9.235 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.392 5.456 -9.305 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -10.607 5.099 -7.603 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -11.190 3.220 -9.243 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -12.386 3.581 -8.014 1.00 0.00 H new ATOM 0 HE ARG A 45 -13.018 5.168 -10.283 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -12.840 1.776 -9.330 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -14.100 1.271 -10.461 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -14.638 4.512 -11.734 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -15.113 2.813 -11.815 1.00 0.00 H new ATOM 739 N VAL A 46 -13.725 7.437 -5.472 1.00 0.00 N ATOM 740 CA VAL A 46 -14.664 6.991 -4.451 1.00 0.00 C ATOM 741 C VAL A 46 -13.924 6.605 -3.176 1.00 0.00 C ATOM 742 O VAL A 46 -13.514 5.457 -3.009 1.00 0.00 O ATOM 743 CB VAL A 46 -15.497 5.789 -4.935 1.00 0.00 C ATOM 744 CG1 VAL A 46 -16.395 5.277 -3.820 1.00 0.00 C ATOM 745 CG2 VAL A 46 -16.317 6.168 -6.159 1.00 0.00 C ATOM 0 H VAL A 46 -13.788 8.429 -5.700 1.00 0.00 H new ATOM 0 HA VAL A 46 -15.338 7.823 -4.247 1.00 0.00 H new ATOM 0 HB VAL A 46 -14.815 4.987 -5.216 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -16.975 4.428 -4.181 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -15.783 4.964 -2.974 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -17.072 6.071 -3.504 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -16.899 5.307 -6.488 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -16.991 6.987 -5.906 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -15.649 6.482 -6.961 1.00 0.00 H new ATOM 755 N THR A 47 -13.748 7.580 -2.285 1.00 0.00 N ATOM 756 CA THR A 47 -13.048 7.362 -1.022 1.00 0.00 C ATOM 757 C THR A 47 -11.563 7.683 -1.160 1.00 0.00 C ATOM 758 O THR A 47 -10.733 6.786 -1.303 1.00 0.00 O ATOM 759 CB THR A 47 -13.203 5.913 -0.520 1.00 0.00 C ATOM 760 OG1 THR A 47 -14.567 5.478 -0.589 1.00 0.00 O ATOM 761 CG2 THR A 47 -12.729 5.788 0.919 1.00 0.00 C ATOM 0 H THR A 47 -14.083 8.534 -2.417 1.00 0.00 H new ATOM 0 HA THR A 47 -13.503 8.033 -0.294 1.00 0.00 H new ATOM 0 HB THR A 47 -12.592 5.285 -1.169 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.633 4.555 -0.266 1.00 0.00 H new ATOM 0 HG21 THR A 47 -12.847 4.757 1.253 1.00 0.00 H new ATOM 0 HG22 THR A 47 -11.678 6.071 0.982 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.321 6.446 1.555 1.00 0.00 H new ATOM 769 N LEU A 48 -11.239 8.971 -1.120 1.00 0.00 N ATOM 770 CA LEU A 48 -9.855 9.418 -1.244 1.00 0.00 C ATOM 771 C LEU A 48 -8.909 8.486 -0.494 1.00 0.00 C ATOM 772 O LEU A 48 -8.755 8.591 0.723 1.00 0.00 O ATOM 773 CB LEU A 48 -9.710 10.845 -0.712 1.00 0.00 C ATOM 774 CG LEU A 48 -10.498 11.906 -1.482 1.00 0.00 C ATOM 775 CD1 LEU A 48 -11.883 12.084 -0.880 1.00 0.00 C ATOM 776 CD2 LEU A 48 -9.743 13.227 -1.489 1.00 0.00 C ATOM 0 H LEU A 48 -11.916 9.725 -1.003 1.00 0.00 H new ATOM 0 HA LEU A 48 -9.589 9.400 -2.301 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -10.029 10.862 0.330 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -8.654 11.116 -0.727 1.00 0.00 H new ATOM 0 HG LEU A 48 -10.614 11.570 -2.512 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.429 12.843 -1.441 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.424 11.139 -0.927 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.790 12.398 0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -10.317 13.971 -2.041 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.597 13.568 -0.464 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.773 13.089 -1.967 1.00 0.00 H new ATOM 788 N LYS A 49 -8.274 7.578 -1.227 1.00 0.00 N ATOM 789 CA LYS A 49 -7.341 6.631 -0.630 1.00 0.00 C ATOM 790 C LYS A 49 -6.633 5.806 -1.701 1.00 0.00 C ATOM 791 O LYS A 49 -6.679 6.138 -2.886 1.00 0.00 O ATOM 792 CB LYS A 49 -8.072 5.705 0.343 1.00 0.00 C ATOM 793 CG LYS A 49 -7.645 5.883 1.791 1.00 0.00 C ATOM 794 CD LYS A 49 -7.221 4.563 2.413 1.00 0.00 C ATOM 795 CE LYS A 49 -6.915 4.719 3.893 1.00 0.00 C ATOM 796 NZ LYS A 49 -8.140 5.018 4.687 1.00 0.00 N ATOM 0 H LYS A 49 -8.389 7.478 -2.236 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.589 7.201 -0.084 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -9.144 5.883 0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -7.899 4.671 0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -6.819 6.593 1.843 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -8.468 6.309 2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -8.013 3.826 2.280 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.340 4.182 1.896 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.455 3.804 4.267 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.189 5.520 4.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.935 4.900 5.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.440 5.997 4.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -8.901 4.366 4.410 1.00 0.00 H new ATOM 810 N LYS A 50 -5.980 4.732 -1.274 1.00 0.00 N ATOM 811 CA LYS A 50 -5.259 3.851 -2.186 1.00 0.00 C ATOM 812 C LYS A 50 -4.259 4.631 -3.035 1.00 0.00 C ATOM 813 O LYS A 50 -4.300 5.860 -3.094 1.00 0.00 O ATOM 814 CB LYS A 50 -6.241 3.088 -3.083 1.00 0.00 C ATOM 815 CG LYS A 50 -6.570 3.791 -4.392 1.00 0.00 C ATOM 816 CD LYS A 50 -7.220 2.837 -5.382 1.00 0.00 C ATOM 817 CE LYS A 50 -7.781 3.578 -6.585 1.00 0.00 C ATOM 818 NZ LYS A 50 -8.429 2.652 -7.554 1.00 0.00 N ATOM 0 H LYS A 50 -5.935 4.448 -0.295 1.00 0.00 H new ATOM 0 HA LYS A 50 -4.701 3.133 -1.585 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.823 2.106 -3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.166 2.922 -2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.239 4.630 -4.199 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.659 4.203 -4.825 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.487 2.102 -5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.020 2.287 -4.887 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.507 4.318 -6.249 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.978 4.122 -7.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.799 3.196 -8.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.730 1.961 -7.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -9.211 2.152 -7.086 1.00 0.00 H new ATOM 832 N ARG A 51 -3.358 3.903 -3.689 1.00 0.00 N ATOM 833 CA ARG A 51 -2.339 4.514 -4.534 1.00 0.00 C ATOM 834 C ARG A 51 -1.274 3.490 -4.913 1.00 0.00 C ATOM 835 O ARG A 51 -1.303 2.922 -6.005 1.00 0.00 O ATOM 836 CB ARG A 51 -1.690 5.698 -3.814 1.00 0.00 C ATOM 837 CG ARG A 51 -2.078 7.049 -4.389 1.00 0.00 C ATOM 838 CD ARG A 51 -1.456 8.189 -3.597 1.00 0.00 C ATOM 839 NE ARG A 51 -2.180 8.450 -2.356 1.00 0.00 N ATOM 840 CZ ARG A 51 -1.766 9.308 -1.429 1.00 0.00 C ATOM 841 NH1 ARG A 51 -0.638 9.984 -1.605 1.00 0.00 N ATOM 842 NH2 ARG A 51 -2.479 9.493 -0.327 1.00 0.00 N ATOM 0 H ARG A 51 -3.314 2.885 -3.649 1.00 0.00 H new ATOM 0 HA ARG A 51 -2.820 4.873 -5.444 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -1.968 5.668 -2.760 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.606 5.591 -3.861 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.757 7.109 -5.429 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -3.163 7.150 -4.384 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -0.418 7.947 -3.368 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.446 9.092 -4.208 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.051 7.946 -2.191 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -0.087 9.846 -2.452 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -0.321 10.642 -0.893 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -3.348 8.976 -0.189 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.159 10.152 0.383 1.00 0.00 H new ATOM 856 N PHE A 52 -0.342 3.255 -3.995 1.00 0.00 N ATOM 857 CA PHE A 52 0.732 2.295 -4.208 1.00 0.00 C ATOM 858 C PHE A 52 1.928 2.611 -3.320 1.00 0.00 C ATOM 859 O PHE A 52 3.079 2.526 -3.748 1.00 0.00 O ATOM 860 CB PHE A 52 1.148 2.247 -5.678 1.00 0.00 C ATOM 861 CG PHE A 52 1.307 3.591 -6.323 1.00 0.00 C ATOM 862 CD1 PHE A 52 1.482 4.734 -5.559 1.00 0.00 C ATOM 863 CD2 PHE A 52 1.280 3.707 -7.703 1.00 0.00 C ATOM 864 CE1 PHE A 52 1.629 5.969 -6.162 1.00 0.00 C ATOM 865 CE2 PHE A 52 1.426 4.937 -8.311 1.00 0.00 C ATOM 866 CZ PHE A 52 1.600 6.071 -7.540 1.00 0.00 C ATOM 0 H PHE A 52 -0.311 3.722 -3.089 1.00 0.00 H new ATOM 0 HA PHE A 52 0.355 1.310 -3.934 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.091 1.706 -5.758 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.404 1.677 -6.235 1.00 0.00 H new ATOM 0 HD1 PHE A 52 1.504 4.659 -4.482 1.00 0.00 H new ATOM 0 HD2 PHE A 52 1.143 2.824 -8.310 1.00 0.00 H new ATOM 0 HE1 PHE A 52 1.766 6.853 -5.557 1.00 0.00 H new ATOM 0 HE2 PHE A 52 1.404 5.014 -9.388 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.713 7.035 -8.014 1.00 0.00 H new ATOM 876 N GLY A 53 1.638 2.961 -2.071 1.00 0.00 N ATOM 877 CA GLY A 53 2.685 3.271 -1.119 1.00 0.00 C ATOM 878 C GLY A 53 2.781 2.218 -0.036 1.00 0.00 C ATOM 879 O GLY A 53 2.979 2.542 1.134 1.00 0.00 O ATOM 0 H GLY A 53 0.690 3.035 -1.701 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.640 3.347 -1.639 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.490 4.243 -0.666 1.00 0.00 H new ATOM 883 N LEU A 54 2.629 0.956 -0.446 1.00 0.00 N ATOM 884 CA LEU A 54 2.684 -0.196 0.457 1.00 0.00 C ATOM 885 C LEU A 54 1.277 -0.702 0.790 1.00 0.00 C ATOM 886 O LEU A 54 0.621 -1.304 -0.058 1.00 0.00 O ATOM 887 CB LEU A 54 3.466 0.124 1.735 1.00 0.00 C ATOM 888 CG LEU A 54 4.895 0.624 1.515 1.00 0.00 C ATOM 889 CD1 LEU A 54 5.761 0.312 2.725 1.00 0.00 C ATOM 890 CD2 LEU A 54 5.490 0.007 0.258 1.00 0.00 C ATOM 0 H LEU A 54 2.463 0.704 -1.420 1.00 0.00 H new ATOM 0 HA LEU A 54 3.217 -0.992 -0.063 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.917 0.878 2.299 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.503 -0.773 2.354 1.00 0.00 H new ATOM 0 HG LEU A 54 4.864 1.706 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.774 0.675 2.551 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.346 0.803 3.606 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.785 -0.766 2.887 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.507 0.375 0.118 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.507 -1.078 0.358 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.883 0.282 -0.605 1.00 0.00 H new ATOM 902 N VAL A 55 0.808 -0.461 2.015 1.00 0.00 N ATOM 903 CA VAL A 55 -0.521 -0.907 2.418 1.00 0.00 C ATOM 904 C VAL A 55 -1.478 0.265 2.579 1.00 0.00 C ATOM 905 O VAL A 55 -2.040 0.475 3.654 1.00 0.00 O ATOM 906 CB VAL A 55 -0.485 -1.695 3.742 1.00 0.00 C ATOM 907 CG1 VAL A 55 -0.727 -3.172 3.487 1.00 0.00 C ATOM 908 CG2 VAL A 55 0.834 -1.472 4.466 1.00 0.00 C ATOM 0 H VAL A 55 1.326 0.037 2.739 1.00 0.00 H new ATOM 0 HA VAL A 55 -0.875 -1.561 1.621 1.00 0.00 H new ATOM 0 HB VAL A 55 -1.284 -1.327 4.386 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.698 -3.714 4.432 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -1.704 -3.306 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.047 -3.558 2.824 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.838 -2.037 5.398 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.657 -1.807 3.835 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.954 -0.411 4.685 1.00 0.00 H new ATOM 918 N PRO A 56 -1.687 1.043 1.510 1.00 0.00 N ATOM 919 CA PRO A 56 -2.592 2.192 1.545 1.00 0.00 C ATOM 920 C PRO A 56 -4.055 1.762 1.586 1.00 0.00 C ATOM 921 O PRO A 56 -4.864 2.198 0.765 1.00 0.00 O ATOM 922 CB PRO A 56 -2.282 2.923 0.239 1.00 0.00 C ATOM 923 CG PRO A 56 -1.803 1.852 -0.680 1.00 0.00 C ATOM 924 CD PRO A 56 -1.065 0.865 0.185 1.00 0.00 C ATOM 0 HA PRO A 56 -2.448 2.807 2.434 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.167 3.421 -0.158 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -1.522 3.691 0.384 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -2.638 1.374 -1.192 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.149 2.262 -1.450 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -1.181 -0.155 -0.180 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.004 1.074 0.211 1.00 0.00 H new ATOM 932 N GLY A 57 -4.386 0.899 2.542 1.00 0.00 N ATOM 933 CA GLY A 57 -5.747 0.415 2.672 1.00 0.00 C ATOM 934 C GLY A 57 -6.214 0.378 4.113 1.00 0.00 C ATOM 935 O GLY A 57 -6.844 1.319 4.593 1.00 0.00 O ATOM 0 H GLY A 57 -3.733 0.526 3.231 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.414 1.055 2.094 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -5.816 -0.586 2.245 1.00 0.00 H new ATOM 939 N GLN A 58 -5.903 -0.715 4.803 1.00 0.00 N ATOM 940 CA GLN A 58 -6.294 -0.875 6.198 1.00 0.00 C ATOM 941 C GLN A 58 -7.693 -0.315 6.440 1.00 0.00 C ATOM 942 O GLN A 58 -8.669 -0.956 5.999 1.00 0.00 O ATOM 943 CB GLN A 58 -5.287 -0.179 7.115 1.00 0.00 C ATOM 944 CG GLN A 58 -4.779 -1.063 8.242 1.00 0.00 C ATOM 945 CD GLN A 58 -4.038 -0.282 9.310 1.00 0.00 C ATOM 946 OE1 GLN A 58 -4.094 0.948 9.346 1.00 0.00 O ATOM 947 NE2 GLN A 58 -3.337 -0.992 10.185 1.00 0.00 N ATOM 948 OXT GLN A 58 -7.799 0.759 7.070 1.00 0.00 O ATOM 0 H GLN A 58 -5.381 -1.503 4.418 1.00 0.00 H new ATOM 0 HA GLN A 58 -6.305 -1.941 6.426 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -4.439 0.159 6.519 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -5.751 0.710 7.542 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -5.621 -1.584 8.697 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -4.117 -1.825 7.830 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -3.319 -2.010 10.118 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -2.817 -0.520 10.925 1.00 0.00 H new