USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=17 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 27 THR OG1 : rot -27:sc= 0.0156 USER MOD Set 1.2: A 42 SER OG : rot -137:sc= -1.05 USER MOD Set 2.1: A 29 SER OG : rot 48:sc= -6.1! USER MOD Set 2.2: A 31 HIS :FLIP no HD1:sc= -3.45! C(o=-11!,f=-9.5!) USER MOD Set 3.1: A 16 THR OG1 : rot 120:sc= -2.22! USER MOD Set 3.2: A 40 LYS NZ :NH3+ -157:sc= -0.213 (180deg=-0.332) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -164:sc= 0 (180deg=-0.296) USER MOD Single : A 2 HIS : no HD1:sc= -3.98! C(o=-4!,f=-4.8!) USER MOD Single : A 4 MET CE :methyl -171:sc= -8.64! (180deg=-9.52!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -56:sc= 0.219 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 137:sc= 0.246 (180deg=-0.327) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0924 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -49:sc= 0.0908! USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.441 K(o=-0.44,f=-2.4!) USER MOD Single : A 47 THR OG1 : rot -62:sc=-0.00971! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 15.507 -2.485 -9.572 1.00 0.00 N ATOM 2 CA MET A 1 14.716 -3.485 -8.806 1.00 0.00 C ATOM 3 C MET A 1 13.231 -3.131 -8.806 1.00 0.00 C ATOM 4 O MET A 1 12.425 -3.797 -9.455 1.00 0.00 O ATOM 5 CB MET A 1 15.247 -3.532 -7.372 1.00 0.00 C ATOM 6 CG MET A 1 16.747 -3.757 -7.286 1.00 0.00 C ATOM 7 SD MET A 1 17.214 -4.791 -5.885 1.00 0.00 S ATOM 8 CE MET A 1 17.221 -3.585 -4.561 1.00 0.00 C ATOM 0 H1 MET A 1 16.446 -2.877 -9.788 1.00 0.00 H new ATOM 0 H2 MET A 1 15.014 -2.258 -10.459 1.00 0.00 H new ATOM 0 H3 MET A 1 15.615 -1.620 -9.005 1.00 0.00 H new ATOM 0 HA MET A 1 14.821 -4.462 -9.278 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.999 -2.596 -6.871 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.737 -4.329 -6.830 1.00 0.00 H new ATOM 0 HG2 MET A 1 17.094 -4.223 -8.208 1.00 0.00 H new ATOM 0 HG3 MET A 1 17.251 -2.794 -7.206 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.493 -4.074 -3.625 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.946 -2.802 -4.786 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.229 -3.144 -4.465 1.00 0.00 H new ATOM 20 N HIS A 2 12.880 -2.080 -8.073 1.00 0.00 N ATOM 21 CA HIS A 2 11.493 -1.638 -7.985 1.00 0.00 C ATOM 22 C HIS A 2 11.012 -1.080 -9.316 1.00 0.00 C ATOM 23 O HIS A 2 11.769 -1.008 -10.283 1.00 0.00 O ATOM 24 CB HIS A 2 11.340 -0.578 -6.895 1.00 0.00 C ATOM 25 CG HIS A 2 12.012 -0.941 -5.607 1.00 0.00 C ATOM 26 ND1 HIS A 2 11.785 -0.266 -4.428 1.00 0.00 N ATOM 27 CD2 HIS A 2 12.910 -1.913 -5.315 1.00 0.00 C ATOM 28 CE1 HIS A 2 12.513 -0.805 -3.466 1.00 0.00 C ATOM 29 NE2 HIS A 2 13.204 -1.807 -3.978 1.00 0.00 N ATOM 0 H HIS A 2 13.537 -1.518 -7.531 1.00 0.00 H new ATOM 0 HA HIS A 2 10.882 -2.504 -7.731 1.00 0.00 H new ATOM 0 HB2 HIS A 2 11.751 0.365 -7.256 1.00 0.00 H new ATOM 0 HB3 HIS A 2 10.279 -0.412 -6.707 1.00 0.00 H new ATOM 0 HD2 HIS A 2 13.318 -2.636 -6.005 1.00 0.00 H new ATOM 0 HE1 HIS A 2 12.539 -0.481 -2.436 1.00 0.00 H new ATOM 0 HE2 HIS A 2 13.851 -2.405 -3.464 1.00 0.00 H new ATOM 38 N LEU A 3 9.744 -0.688 -9.355 1.00 0.00 N ATOM 39 CA LEU A 3 9.144 -0.133 -10.563 1.00 0.00 C ATOM 40 C LEU A 3 8.600 -1.240 -11.458 1.00 0.00 C ATOM 41 O LEU A 3 9.231 -1.625 -12.442 1.00 0.00 O ATOM 42 CB LEU A 3 10.168 0.706 -11.336 1.00 0.00 C ATOM 43 CG LEU A 3 9.583 1.667 -12.380 1.00 0.00 C ATOM 44 CD1 LEU A 3 9.815 1.132 -13.784 1.00 0.00 C ATOM 45 CD2 LEU A 3 8.096 1.899 -12.138 1.00 0.00 C ATOM 0 H LEU A 3 9.108 -0.745 -8.559 1.00 0.00 H new ATOM 0 HA LEU A 3 8.316 0.508 -10.261 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.751 1.286 -10.620 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.861 0.030 -11.838 1.00 0.00 H new ATOM 0 HG LEU A 3 10.095 2.624 -12.282 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.394 1.826 -14.512 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.885 1.026 -13.961 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.332 0.160 -13.887 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.707 2.584 -12.892 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.565 0.949 -12.201 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.952 2.330 -11.147 1.00 0.00 H new ATOM 57 N MET A 4 7.422 -1.749 -11.108 1.00 0.00 N ATOM 58 CA MET A 4 6.795 -2.810 -11.879 1.00 0.00 C ATOM 59 C MET A 4 5.427 -2.381 -12.400 1.00 0.00 C ATOM 60 O MET A 4 4.760 -1.529 -11.807 1.00 0.00 O ATOM 61 CB MET A 4 6.674 -4.085 -11.042 1.00 0.00 C ATOM 62 CG MET A 4 5.566 -4.042 -10.007 1.00 0.00 C ATOM 63 SD MET A 4 3.935 -4.329 -10.718 1.00 0.00 S ATOM 64 CE MET A 4 2.957 -3.194 -9.741 1.00 0.00 C ATOM 0 H MET A 4 6.886 -1.442 -10.296 1.00 0.00 H new ATOM 0 HA MET A 4 7.432 -3.018 -12.739 1.00 0.00 H new ATOM 0 HB2 MET A 4 6.501 -4.930 -11.709 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.622 -4.267 -10.536 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.761 -4.793 -9.241 1.00 0.00 H new ATOM 0 HG3 MET A 4 5.576 -3.071 -9.511 1.00 0.00 H new ATOM 0 HE1 MET A 4 1.899 -3.360 -9.941 1.00 0.00 H new ATOM 0 HE2 MET A 4 3.156 -3.360 -8.682 1.00 0.00 H new ATOM 0 HE3 MET A 4 3.219 -2.169 -10.003 1.00 0.00 H new ATOM 74 N TYR A 5 5.035 -2.983 -13.518 1.00 0.00 N ATOM 75 CA TYR A 5 3.759 -2.700 -14.167 1.00 0.00 C ATOM 76 C TYR A 5 3.102 -4.009 -14.606 1.00 0.00 C ATOM 77 O TYR A 5 3.695 -4.799 -15.338 1.00 0.00 O ATOM 78 CB TYR A 5 3.978 -1.757 -15.361 1.00 0.00 C ATOM 79 CG TYR A 5 4.542 -2.410 -16.612 1.00 0.00 C ATOM 80 CD1 TYR A 5 3.823 -3.365 -17.324 1.00 0.00 C ATOM 81 CD2 TYR A 5 5.794 -2.046 -17.095 1.00 0.00 C ATOM 82 CE1 TYR A 5 4.332 -3.940 -18.468 1.00 0.00 C ATOM 83 CE2 TYR A 5 6.313 -2.620 -18.240 1.00 0.00 C ATOM 84 CZ TYR A 5 5.578 -3.566 -18.923 1.00 0.00 C ATOM 85 OH TYR A 5 6.090 -4.137 -20.066 1.00 0.00 O ATOM 0 H TYR A 5 5.596 -3.684 -14.002 1.00 0.00 H new ATOM 0 HA TYR A 5 3.091 -2.204 -13.463 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.026 -1.290 -15.613 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.653 -0.958 -15.053 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.846 -3.662 -16.973 1.00 0.00 H new ATOM 0 HD2 TYR A 5 6.371 -1.302 -16.566 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.758 -4.680 -19.005 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.289 -2.329 -18.598 1.00 0.00 H new ATOM 0 HH TYR A 5 6.977 -3.763 -20.250 1.00 0.00 H new ATOM 95 N THR A 6 1.888 -4.260 -14.128 1.00 0.00 N ATOM 96 CA THR A 6 1.181 -5.495 -14.479 1.00 0.00 C ATOM 97 C THR A 6 -0.315 -5.381 -14.285 1.00 0.00 C ATOM 98 O THR A 6 -0.776 -5.211 -13.179 1.00 0.00 O ATOM 99 CB THR A 6 1.660 -6.683 -13.651 1.00 0.00 C ATOM 100 OG1 THR A 6 2.150 -6.269 -12.367 1.00 0.00 O ATOM 101 CG2 THR A 6 2.759 -7.440 -14.373 1.00 0.00 C ATOM 0 H THR A 6 1.375 -3.637 -13.504 1.00 0.00 H new ATOM 0 HA THR A 6 1.404 -5.656 -15.534 1.00 0.00 H new ATOM 0 HB THR A 6 0.798 -7.335 -13.509 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.866 -5.611 -12.487 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.083 -8.282 -13.761 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.381 -7.808 -15.327 1.00 0.00 H new ATOM 0 HG23 THR A 6 3.604 -6.774 -14.550 1.00 0.00 H new ATOM 109 N LEU A 7 -1.050 -5.482 -15.381 1.00 0.00 N ATOM 110 CA LEU A 7 -2.510 -5.393 -15.368 1.00 0.00 C ATOM 111 C LEU A 7 -3.131 -6.679 -15.887 1.00 0.00 C ATOM 112 O LEU A 7 -4.307 -6.952 -15.649 1.00 0.00 O ATOM 113 CB LEU A 7 -2.981 -4.247 -16.257 1.00 0.00 C ATOM 114 CG LEU A 7 -2.544 -2.856 -15.838 1.00 0.00 C ATOM 115 CD1 LEU A 7 -2.338 -1.964 -17.047 1.00 0.00 C ATOM 116 CD2 LEU A 7 -3.561 -2.253 -14.905 1.00 0.00 C ATOM 0 H LEU A 7 -0.654 -5.628 -16.310 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.820 -5.221 -14.337 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.623 -4.429 -17.270 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.070 -4.268 -16.296 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.591 -2.939 -15.315 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.025 -0.973 -16.719 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.569 -2.393 -17.689 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.272 -1.884 -17.603 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.238 -1.255 -14.610 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.525 -2.188 -15.410 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.658 -2.879 -14.018 1.00 0.00 H new ATOM 128 N GLY A 8 -2.335 -7.447 -16.617 1.00 0.00 N ATOM 129 CA GLY A 8 -2.803 -8.687 -17.187 1.00 0.00 C ATOM 130 C GLY A 8 -4.229 -8.592 -17.687 1.00 0.00 C ATOM 131 O GLY A 8 -4.468 -8.207 -18.832 1.00 0.00 O ATOM 0 H GLY A 8 -1.361 -7.226 -16.825 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.150 -8.974 -18.012 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.736 -9.476 -16.438 1.00 0.00 H new ATOM 135 N PRO A 9 -5.202 -8.937 -16.839 1.00 0.00 N ATOM 136 CA PRO A 9 -6.631 -8.891 -17.182 1.00 0.00 C ATOM 137 C PRO A 9 -7.095 -7.514 -17.657 1.00 0.00 C ATOM 138 O PRO A 9 -8.212 -7.373 -18.155 1.00 0.00 O ATOM 139 CB PRO A 9 -7.322 -9.245 -15.857 1.00 0.00 C ATOM 140 CG PRO A 9 -6.284 -8.997 -14.817 1.00 0.00 C ATOM 141 CD PRO A 9 -4.998 -9.404 -15.462 1.00 0.00 C ATOM 0 HA PRO A 9 -6.861 -9.563 -18.009 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.205 -8.627 -15.692 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.654 -10.283 -15.847 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.264 -7.949 -14.519 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.478 -9.580 -13.917 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.136 -8.931 -14.992 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.837 -10.481 -15.413 1.00 0.00 H new ATOM 149 N ASP A 10 -6.253 -6.497 -17.487 1.00 0.00 N ATOM 150 CA ASP A 10 -6.623 -5.144 -17.889 1.00 0.00 C ATOM 151 C ASP A 10 -5.864 -4.683 -19.141 1.00 0.00 C ATOM 152 O ASP A 10 -6.322 -4.894 -20.264 1.00 0.00 O ATOM 153 CB ASP A 10 -6.393 -4.164 -16.734 1.00 0.00 C ATOM 154 CG ASP A 10 -7.693 -3.673 -16.129 1.00 0.00 C ATOM 155 OD1 ASP A 10 -8.743 -3.806 -16.791 1.00 0.00 O ATOM 156 OD2 ASP A 10 -7.661 -3.155 -14.993 1.00 0.00 O ATOM 0 H ASP A 10 -5.322 -6.582 -17.079 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.683 -5.159 -18.141 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.796 -4.649 -15.962 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.817 -3.311 -17.093 1.00 0.00 H new ATOM 161 N GLY A 11 -4.709 -4.048 -18.942 1.00 0.00 N ATOM 162 CA GLY A 11 -3.916 -3.562 -20.061 1.00 0.00 C ATOM 163 C GLY A 11 -2.430 -3.584 -19.762 1.00 0.00 C ATOM 164 O GLY A 11 -1.695 -2.659 -20.107 1.00 0.00 O ATOM 0 H GLY A 11 -4.308 -3.861 -18.023 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.117 -4.175 -20.940 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.221 -2.544 -20.305 1.00 0.00 H new ATOM 168 N LYS A 12 -2.007 -4.649 -19.104 1.00 0.00 N ATOM 169 CA LYS A 12 -0.618 -4.854 -18.709 1.00 0.00 C ATOM 170 C LYS A 12 0.127 -3.559 -18.356 1.00 0.00 C ATOM 171 O LYS A 12 0.741 -2.952 -19.230 1.00 0.00 O ATOM 172 CB LYS A 12 0.137 -5.593 -19.814 1.00 0.00 C ATOM 173 CG LYS A 12 -0.329 -7.026 -20.016 1.00 0.00 C ATOM 174 CD LYS A 12 -0.744 -7.278 -21.456 1.00 0.00 C ATOM 175 CE LYS A 12 0.411 -7.045 -22.418 1.00 0.00 C ATOM 176 NZ LYS A 12 0.980 -8.325 -22.923 1.00 0.00 N ATOM 0 H LYS A 12 -2.626 -5.410 -18.823 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.650 -5.451 -17.798 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.021 -5.047 -20.750 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.201 -5.596 -19.576 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.472 -7.712 -19.741 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.168 -7.234 -19.352 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.103 -8.302 -21.558 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.574 -6.621 -21.717 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.067 -6.444 -23.259 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.192 -6.474 -21.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.764 -8.123 -23.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.332 -8.888 -22.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.242 -8.859 -23.424 1.00 0.00 H new ATOM 190 N ARG A 13 0.122 -3.169 -17.063 1.00 0.00 N ATOM 191 CA ARG A 13 0.862 -1.972 -16.626 1.00 0.00 C ATOM 192 C ARG A 13 0.520 -1.448 -15.220 1.00 0.00 C ATOM 193 O ARG A 13 0.736 -0.265 -14.959 1.00 0.00 O ATOM 194 CB ARG A 13 0.698 -0.814 -17.593 1.00 0.00 C ATOM 195 CG ARG A 13 1.783 -0.735 -18.658 1.00 0.00 C ATOM 196 CD ARG A 13 2.695 0.461 -18.436 1.00 0.00 C ATOM 197 NE ARG A 13 2.103 1.701 -18.929 1.00 0.00 N ATOM 198 CZ ARG A 13 2.202 2.114 -20.188 1.00 0.00 C ATOM 199 NH1 ARG A 13 2.862 1.385 -21.078 1.00 0.00 N ATOM 200 NH2 ARG A 13 1.640 3.257 -20.560 1.00 0.00 N ATOM 0 H ARG A 13 -0.377 -3.657 -16.319 1.00 0.00 H new ATOM 0 HA ARG A 13 1.891 -2.332 -16.601 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.272 -0.899 -18.083 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.689 0.118 -17.028 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.373 -1.651 -18.646 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.323 -0.665 -19.644 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.910 0.560 -17.372 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.647 0.289 -18.939 1.00 0.00 H new ATOM 0 HE ARG A 13 1.585 2.283 -18.271 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.295 0.505 -20.797 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.937 1.704 -22.044 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.131 3.820 -19.879 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.717 3.572 -21.527 1.00 0.00 H new ATOM 214 N ILE A 14 0.043 -2.276 -14.292 1.00 0.00 N ATOM 215 CA ILE A 14 -0.221 -1.770 -12.957 1.00 0.00 C ATOM 216 C ILE A 14 1.112 -1.305 -12.383 1.00 0.00 C ATOM 217 O ILE A 14 1.854 -2.088 -11.795 1.00 0.00 O ATOM 218 CB ILE A 14 -0.878 -2.834 -12.048 1.00 0.00 C ATOM 219 CG1 ILE A 14 -2.199 -3.308 -12.657 1.00 0.00 C ATOM 220 CG2 ILE A 14 -1.120 -2.286 -10.654 1.00 0.00 C ATOM 221 CD1 ILE A 14 -2.843 -4.446 -11.892 1.00 0.00 C ATOM 0 H ILE A 14 -0.161 -3.265 -14.436 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.932 -0.946 -13.008 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.194 -3.679 -11.971 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.893 -2.469 -12.697 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.023 -3.625 -13.685 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.583 -3.055 -10.036 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.170 -1.987 -10.211 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.781 -1.421 -10.713 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.775 -4.731 -12.380 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.167 -5.301 -11.874 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.051 -4.126 -10.871 1.00 0.00 H new ATOM 233 N TYR A 15 1.435 -0.039 -12.649 1.00 0.00 N ATOM 234 CA TYR A 15 2.708 0.558 -12.255 1.00 0.00 C ATOM 235 C TYR A 15 2.853 0.777 -10.757 1.00 0.00 C ATOM 236 O TYR A 15 1.877 0.973 -10.033 1.00 0.00 O ATOM 237 CB TYR A 15 2.890 1.899 -12.964 1.00 0.00 C ATOM 238 CG TYR A 15 4.024 1.911 -13.965 1.00 0.00 C ATOM 239 CD1 TYR A 15 5.155 1.125 -13.776 1.00 0.00 C ATOM 240 CD2 TYR A 15 3.962 2.708 -15.101 1.00 0.00 C ATOM 241 CE1 TYR A 15 6.191 1.136 -14.691 1.00 0.00 C ATOM 242 CE2 TYR A 15 4.994 2.722 -16.020 1.00 0.00 C ATOM 243 CZ TYR A 15 6.106 1.935 -15.810 1.00 0.00 C ATOM 244 OH TYR A 15 7.135 1.948 -16.723 1.00 0.00 O ATOM 0 H TYR A 15 0.817 0.603 -13.146 1.00 0.00 H new ATOM 0 HA TYR A 15 3.476 -0.158 -12.548 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.963 2.158 -13.476 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.068 2.673 -12.217 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.225 0.496 -12.901 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.093 3.327 -15.269 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.064 0.521 -14.529 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.930 3.347 -16.899 1.00 0.00 H new ATOM 0 HH TYR A 15 6.916 2.563 -17.454 1.00 0.00 H new ATOM 254 N THR A 16 4.110 0.774 -10.322 1.00 0.00 N ATOM 255 CA THR A 16 4.457 1.006 -8.925 1.00 0.00 C ATOM 256 C THR A 16 5.949 0.816 -8.680 1.00 0.00 C ATOM 257 O THR A 16 6.574 -0.071 -9.257 1.00 0.00 O ATOM 258 CB THR A 16 3.669 0.094 -7.972 1.00 0.00 C ATOM 259 OG1 THR A 16 3.592 0.671 -6.663 1.00 0.00 O ATOM 260 CG2 THR A 16 4.317 -1.278 -7.857 1.00 0.00 C ATOM 0 H THR A 16 4.915 0.611 -10.927 1.00 0.00 H new ATOM 0 HA THR A 16 4.188 2.041 -8.716 1.00 0.00 H new ATOM 0 HB THR A 16 2.668 -0.013 -8.390 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.652 0.806 -6.420 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.735 -1.899 -7.176 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.349 -1.749 -8.840 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.332 -1.170 -7.473 1.00 0.00 H new ATOM 268 N LEU A 17 6.512 1.650 -7.814 1.00 0.00 N ATOM 269 CA LEU A 17 7.931 1.570 -7.487 1.00 0.00 C ATOM 270 C LEU A 17 8.162 0.628 -6.309 1.00 0.00 C ATOM 271 O LEU A 17 9.073 0.833 -5.507 1.00 0.00 O ATOM 272 CB LEU A 17 8.481 2.960 -7.159 1.00 0.00 C ATOM 273 CG LEU A 17 9.366 3.579 -8.244 1.00 0.00 C ATOM 274 CD1 LEU A 17 10.540 2.666 -8.561 1.00 0.00 C ATOM 275 CD2 LEU A 17 8.553 3.859 -9.499 1.00 0.00 C ATOM 0 H LEU A 17 6.008 2.390 -7.325 1.00 0.00 H new ATOM 0 HA LEU A 17 8.458 1.176 -8.356 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.643 3.630 -6.969 1.00 0.00 H new ATOM 0 HB3 LEU A 17 9.055 2.898 -6.235 1.00 0.00 H new ATOM 0 HG LEU A 17 9.758 4.525 -7.870 1.00 0.00 H new ATOM 0 HD11 LEU A 17 11.158 3.123 -9.334 1.00 0.00 H new ATOM 0 HD12 LEU A 17 11.137 2.515 -7.662 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.168 1.704 -8.915 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.198 4.299 -10.260 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.132 2.927 -9.875 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.746 4.552 -9.263 1.00 0.00 H new ATOM 287 N LYS A 18 7.327 -0.403 -6.213 1.00 0.00 N ATOM 288 CA LYS A 18 7.432 -1.381 -5.136 1.00 0.00 C ATOM 289 C LYS A 18 7.722 -0.696 -3.804 1.00 0.00 C ATOM 290 O LYS A 18 6.805 -0.329 -3.071 1.00 0.00 O ATOM 291 CB LYS A 18 8.526 -2.403 -5.447 1.00 0.00 C ATOM 292 CG LYS A 18 7.986 -3.741 -5.928 1.00 0.00 C ATOM 293 CD LYS A 18 9.039 -4.522 -6.699 1.00 0.00 C ATOM 294 CE LYS A 18 8.886 -4.332 -8.200 1.00 0.00 C ATOM 295 NZ LYS A 18 10.114 -4.733 -8.939 1.00 0.00 N ATOM 0 H LYS A 18 6.568 -0.582 -6.871 1.00 0.00 H new ATOM 0 HA LYS A 18 6.476 -1.898 -5.057 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.190 -1.993 -6.208 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.128 -2.563 -4.552 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.650 -4.328 -5.073 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.116 -3.576 -6.563 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.033 -4.198 -6.390 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.959 -5.581 -6.455 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.040 -4.920 -8.556 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.660 -3.287 -8.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.848 -5.275 -9.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.641 -3.883 -9.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.712 -5.322 -8.325 1.00 0.00 H new ATOM 309 N LYS A 19 9.004 -0.528 -3.499 1.00 0.00 N ATOM 310 CA LYS A 19 9.419 0.113 -2.258 1.00 0.00 C ATOM 311 C LYS A 19 9.058 -0.751 -1.055 1.00 0.00 C ATOM 312 O LYS A 19 8.016 -1.407 -1.036 1.00 0.00 O ATOM 313 CB LYS A 19 8.769 1.496 -2.131 1.00 0.00 C ATOM 314 CG LYS A 19 8.662 2.004 -0.701 1.00 0.00 C ATOM 315 CD LYS A 19 9.260 3.393 -0.556 1.00 0.00 C ATOM 316 CE LYS A 19 10.751 3.328 -0.272 1.00 0.00 C ATOM 317 NZ LYS A 19 11.355 4.684 -0.157 1.00 0.00 N ATOM 0 H LYS A 19 9.775 -0.828 -4.096 1.00 0.00 H new ATOM 0 HA LYS A 19 10.502 0.233 -2.281 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.346 2.212 -2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.771 1.458 -2.567 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.615 2.024 -0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.174 1.315 -0.030 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.087 3.963 -1.469 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.757 3.925 0.252 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.921 2.776 0.652 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.248 2.776 -1.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.373 4.595 0.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.216 5.203 -1.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.898 5.203 0.620 1.00 0.00 H new ATOM 331 N VAL A 20 9.928 -0.744 -0.051 1.00 0.00 N ATOM 332 CA VAL A 20 9.707 -1.521 1.161 1.00 0.00 C ATOM 333 C VAL A 20 8.234 -1.511 1.557 1.00 0.00 C ATOM 334 O VAL A 20 7.598 -2.561 1.648 1.00 0.00 O ATOM 335 CB VAL A 20 10.552 -0.980 2.332 1.00 0.00 C ATOM 336 CG1 VAL A 20 10.085 -1.569 3.655 1.00 0.00 C ATOM 337 CG2 VAL A 20 12.028 -1.271 2.103 1.00 0.00 C ATOM 0 H VAL A 20 10.795 -0.207 -0.054 1.00 0.00 H new ATOM 0 HA VAL A 20 10.013 -2.545 0.946 1.00 0.00 H new ATOM 0 HB VAL A 20 10.418 0.101 2.379 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.696 -1.172 4.466 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.042 -1.303 3.824 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.182 -2.654 3.625 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.609 -0.882 2.939 1.00 0.00 H new ATOM 0 HG22 VAL A 20 12.179 -2.348 2.026 1.00 0.00 H new ATOM 0 HG23 VAL A 20 12.354 -0.792 1.180 1.00 0.00 H new ATOM 347 N THR A 21 7.698 -0.317 1.792 1.00 0.00 N ATOM 348 CA THR A 21 6.300 -0.171 2.178 1.00 0.00 C ATOM 349 C THR A 21 5.420 -1.186 1.457 1.00 0.00 C ATOM 350 O THR A 21 5.443 -1.282 0.231 1.00 0.00 O ATOM 351 CB THR A 21 5.780 1.248 1.878 1.00 0.00 C ATOM 352 OG1 THR A 21 4.574 1.526 2.600 1.00 0.00 O ATOM 353 CG2 THR A 21 5.503 1.421 0.392 1.00 0.00 C ATOM 0 H THR A 21 8.211 0.562 1.722 1.00 0.00 H new ATOM 0 HA THR A 21 6.249 -0.350 3.252 1.00 0.00 H new ATOM 0 HB THR A 21 6.558 1.943 2.193 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.269 2.434 2.391 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.137 2.431 0.205 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.422 1.258 -0.171 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.751 0.698 0.075 1.00 0.00 H new ATOM 361 N GLU A 22 4.644 -1.941 2.229 1.00 0.00 N ATOM 362 CA GLU A 22 3.754 -2.950 1.666 1.00 0.00 C ATOM 363 C GLU A 22 2.411 -2.336 1.284 1.00 0.00 C ATOM 364 O GLU A 22 1.573 -2.072 2.146 1.00 0.00 O ATOM 365 CB GLU A 22 3.542 -4.087 2.666 1.00 0.00 C ATOM 366 CG GLU A 22 2.938 -3.633 3.985 1.00 0.00 C ATOM 367 CD GLU A 22 3.442 -4.439 5.166 1.00 0.00 C ATOM 368 OE1 GLU A 22 4.499 -4.076 5.724 1.00 0.00 O ATOM 369 OE2 GLU A 22 2.781 -5.433 5.531 1.00 0.00 O ATOM 0 H GLU A 22 4.614 -1.873 3.246 1.00 0.00 H new ATOM 0 HA GLU A 22 4.220 -3.350 0.766 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.891 -4.838 2.217 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.499 -4.571 2.862 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.170 -2.580 4.143 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.852 -3.715 3.931 1.00 0.00 H new ATOM 376 N SER A 23 2.213 -2.112 -0.011 1.00 0.00 N ATOM 377 CA SER A 23 0.970 -1.530 -0.501 1.00 0.00 C ATOM 378 C SER A 23 0.528 -0.371 0.374 1.00 0.00 C ATOM 379 O SER A 23 1.254 0.069 1.265 1.00 0.00 O ATOM 380 CB SER A 23 -0.131 -2.587 -0.557 1.00 0.00 C ATOM 381 OG SER A 23 0.356 -3.857 -0.160 1.00 0.00 O ATOM 0 H SER A 23 2.896 -2.324 -0.738 1.00 0.00 H new ATOM 0 HA SER A 23 1.153 -1.153 -1.507 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.955 -2.292 0.092 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.529 -2.648 -1.570 1.00 0.00 H new ATOM 0 HG SER A 23 -0.370 -4.514 -0.204 1.00 0.00 H new ATOM 387 N GLY A 24 -0.668 0.120 0.102 1.00 0.00 N ATOM 388 CA GLY A 24 -1.203 1.236 0.860 1.00 0.00 C ATOM 389 C GLY A 24 -0.989 2.560 0.154 1.00 0.00 C ATOM 390 O GLY A 24 -0.457 2.593 -0.956 1.00 0.00 O ATOM 0 H GLY A 24 -1.282 -0.233 -0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.269 1.083 1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.729 1.268 1.841 1.00 0.00 H new ATOM 394 N GLU A 25 -1.403 3.653 0.791 1.00 0.00 N ATOM 395 CA GLU A 25 -1.251 4.982 0.205 1.00 0.00 C ATOM 396 C GLU A 25 -1.445 4.920 -1.306 1.00 0.00 C ATOM 397 O GLU A 25 -0.484 5.012 -2.070 1.00 0.00 O ATOM 398 CB GLU A 25 0.130 5.554 0.533 1.00 0.00 C ATOM 399 CG GLU A 25 0.431 5.602 2.022 1.00 0.00 C ATOM 400 CD GLU A 25 1.547 4.656 2.421 1.00 0.00 C ATOM 401 OE1 GLU A 25 2.410 4.361 1.568 1.00 0.00 O ATOM 402 OE2 GLU A 25 1.557 4.209 3.588 1.00 0.00 O ATOM 0 H GLU A 25 -1.845 3.645 1.710 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.012 5.636 0.631 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.891 4.952 0.036 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.203 6.561 0.123 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.705 6.619 2.301 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.471 5.350 2.580 1.00 0.00 H new ATOM 409 N ILE A 26 -2.690 4.744 -1.727 1.00 0.00 N ATOM 410 CA ILE A 26 -3.010 4.647 -3.144 1.00 0.00 C ATOM 411 C ILE A 26 -3.333 6.013 -3.747 1.00 0.00 C ATOM 412 O ILE A 26 -3.083 7.051 -3.132 1.00 0.00 O ATOM 413 CB ILE A 26 -4.190 3.676 -3.376 1.00 0.00 C ATOM 414 CG1 ILE A 26 -4.008 2.924 -4.693 1.00 0.00 C ATOM 415 CG2 ILE A 26 -5.526 4.409 -3.356 1.00 0.00 C ATOM 416 CD1 ILE A 26 -4.226 1.436 -4.562 1.00 0.00 C ATOM 0 H ILE A 26 -3.496 4.665 -1.106 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.125 4.257 -3.646 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.197 2.955 -2.559 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.704 3.323 -5.431 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.002 3.106 -5.072 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.334 3.697 -3.522 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.661 4.892 -2.388 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.539 5.163 -4.143 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.082 0.960 -5.532 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.513 1.025 -3.847 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.241 1.246 -4.212 1.00 0.00 H new ATOM 428 N THR A 27 -3.889 5.999 -4.955 1.00 0.00 N ATOM 429 CA THR A 27 -4.250 7.227 -5.650 1.00 0.00 C ATOM 430 C THR A 27 -5.046 6.923 -6.915 1.00 0.00 C ATOM 431 O THR A 27 -6.200 7.333 -7.048 1.00 0.00 O ATOM 432 CB THR A 27 -3.003 8.047 -6.030 1.00 0.00 C ATOM 433 OG1 THR A 27 -2.136 8.232 -4.904 1.00 0.00 O ATOM 434 CG2 THR A 27 -3.397 9.414 -6.565 1.00 0.00 C ATOM 0 H THR A 27 -4.099 5.146 -5.473 1.00 0.00 H new ATOM 0 HA THR A 27 -4.863 7.811 -4.964 1.00 0.00 H new ATOM 0 HB THR A 27 -2.477 7.485 -6.801 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.661 8.197 -4.077 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.500 9.975 -6.827 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.020 9.292 -7.451 1.00 0.00 H new ATOM 0 HG23 THR A 27 -3.954 9.957 -5.801 1.00 0.00 H new ATOM 442 N LYS A 28 -4.427 6.196 -7.843 1.00 0.00 N ATOM 443 CA LYS A 28 -5.086 5.836 -9.092 1.00 0.00 C ATOM 444 C LYS A 28 -4.678 4.446 -9.558 1.00 0.00 C ATOM 445 O LYS A 28 -4.309 4.240 -10.714 1.00 0.00 O ATOM 446 CB LYS A 28 -4.785 6.869 -10.180 1.00 0.00 C ATOM 447 CG LYS A 28 -5.990 7.217 -11.038 1.00 0.00 C ATOM 448 CD LYS A 28 -5.807 8.550 -11.741 1.00 0.00 C ATOM 449 CE LYS A 28 -7.082 8.987 -12.446 1.00 0.00 C ATOM 450 NZ LYS A 28 -6.803 9.572 -13.787 1.00 0.00 N ATOM 0 H LYS A 28 -3.473 5.847 -7.752 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.160 5.826 -8.904 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.408 7.778 -9.712 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.990 6.488 -10.822 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.149 6.433 -11.778 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.883 7.253 -10.415 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.513 9.308 -11.015 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.997 8.472 -12.466 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.748 8.131 -12.555 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.603 9.721 -11.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.698 9.857 -14.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.188 10.404 -13.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.328 8.864 -14.383 1.00 0.00 H new ATOM 464 N SER A 29 -4.782 3.499 -8.645 1.00 0.00 N ATOM 465 CA SER A 29 -4.466 2.104 -8.924 1.00 0.00 C ATOM 466 C SER A 29 -5.234 1.611 -10.136 1.00 0.00 C ATOM 467 O SER A 29 -6.202 2.240 -10.562 1.00 0.00 O ATOM 468 CB SER A 29 -4.868 1.258 -7.730 1.00 0.00 C ATOM 469 OG SER A 29 -5.842 1.927 -6.946 1.00 0.00 O ATOM 0 H SER A 29 -5.088 3.671 -7.687 1.00 0.00 H new ATOM 0 HA SER A 29 -3.397 2.023 -9.118 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.264 0.302 -8.072 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.991 1.040 -7.121 1.00 0.00 H new ATOM 0 HG SER A 29 -6.550 2.272 -7.529 1.00 0.00 H new ATOM 475 N ALA A 30 -4.834 0.461 -10.668 1.00 0.00 N ATOM 476 CA ALA A 30 -5.539 -0.109 -11.798 1.00 0.00 C ATOM 477 C ALA A 30 -6.678 -0.974 -11.321 1.00 0.00 C ATOM 478 O ALA A 30 -7.362 -1.632 -12.103 1.00 0.00 O ATOM 479 CB ALA A 30 -4.619 -0.904 -12.688 1.00 0.00 C ATOM 0 H ALA A 30 -4.037 -0.084 -10.338 1.00 0.00 H new ATOM 0 HA ALA A 30 -5.938 0.717 -12.388 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.186 -1.315 -13.523 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.831 -0.255 -13.069 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.174 -1.718 -12.116 1.00 0.00 H new ATOM 485 N HIS A 31 -6.875 -0.920 -10.028 1.00 0.00 N ATOM 486 CA HIS A 31 -7.932 -1.648 -9.358 1.00 0.00 C ATOM 487 C HIS A 31 -7.979 -3.122 -9.764 1.00 0.00 C ATOM 488 O HIS A 31 -7.494 -3.507 -10.827 1.00 0.00 O ATOM 489 CB HIS A 31 -9.249 -0.974 -9.682 1.00 0.00 C ATOM 490 CG HIS A 31 -9.373 0.400 -9.104 1.00 0.00 C ATOM 491 ND1 HIS A 31 -8.435 1.348 -8.875 1.00 0.00 N flip ATOM 492 CD2 HIS A 31 -10.573 0.943 -8.698 1.00 0.00 C flip ATOM 493 CE1 HIS A 31 -9.079 2.435 -8.338 1.00 0.00 C flip ATOM 494 NE2 HIS A 31 -10.368 2.166 -8.241 1.00 0.00 N flip ATOM 0 H HIS A 31 -6.299 -0.362 -9.398 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.738 -1.630 -8.286 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.362 -0.916 -10.765 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -10.066 -1.592 -9.309 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -11.531 0.447 -8.746 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.607 3.361 -8.043 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -11.083 2.795 -7.876 1.00 0.00 H new ATOM 503 N PRO A 32 -8.576 -3.969 -8.911 1.00 0.00 N ATOM 504 CA PRO A 32 -8.705 -5.400 -9.171 1.00 0.00 C ATOM 505 C PRO A 32 -9.980 -5.723 -9.943 1.00 0.00 C ATOM 506 O PRO A 32 -9.976 -6.524 -10.877 1.00 0.00 O ATOM 507 CB PRO A 32 -8.781 -5.971 -7.762 1.00 0.00 C ATOM 508 CG PRO A 32 -9.533 -4.935 -6.994 1.00 0.00 C ATOM 509 CD PRO A 32 -9.184 -3.600 -7.618 1.00 0.00 C ATOM 0 HA PRO A 32 -7.894 -5.800 -9.779 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -9.296 -6.931 -7.748 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -7.788 -6.136 -7.344 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -10.606 -5.118 -7.044 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -9.255 -4.955 -5.940 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -10.068 -2.978 -7.754 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -8.490 -3.036 -6.995 1.00 0.00 H new ATOM 517 N ALA A 33 -11.071 -5.086 -9.531 1.00 0.00 N ATOM 518 CA ALA A 33 -12.372 -5.279 -10.154 1.00 0.00 C ATOM 519 C ALA A 33 -13.423 -4.456 -9.420 1.00 0.00 C ATOM 520 O ALA A 33 -13.690 -4.690 -8.241 1.00 0.00 O ATOM 521 CB ALA A 33 -12.761 -6.748 -10.166 1.00 0.00 C ATOM 0 H ALA A 33 -11.077 -4.422 -8.756 1.00 0.00 H new ATOM 0 HA ALA A 33 -12.312 -4.942 -11.189 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.737 -6.862 -10.637 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.019 -7.316 -10.727 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -12.806 -7.121 -9.143 1.00 0.00 H new ATOM 527 N ARG A 34 -13.999 -3.480 -10.117 1.00 0.00 N ATOM 528 CA ARG A 34 -15.007 -2.603 -9.528 1.00 0.00 C ATOM 529 C ARG A 34 -14.338 -1.388 -8.885 1.00 0.00 C ATOM 530 O ARG A 34 -13.324 -0.898 -9.384 1.00 0.00 O ATOM 531 CB ARG A 34 -15.842 -3.363 -8.493 1.00 0.00 C ATOM 532 CG ARG A 34 -17.287 -2.899 -8.415 1.00 0.00 C ATOM 533 CD ARG A 34 -18.012 -3.530 -7.238 1.00 0.00 C ATOM 534 NE ARG A 34 -18.540 -4.852 -7.563 1.00 0.00 N ATOM 535 CZ ARG A 34 -19.556 -5.419 -6.922 1.00 0.00 C ATOM 536 NH1 ARG A 34 -20.153 -4.780 -5.925 1.00 0.00 N ATOM 537 NH2 ARG A 34 -19.978 -6.625 -7.279 1.00 0.00 N ATOM 0 H ARG A 34 -13.784 -3.276 -11.093 1.00 0.00 H new ATOM 0 HA ARG A 34 -15.673 -2.258 -10.319 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -15.823 -4.426 -8.734 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -15.380 -3.250 -7.512 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -17.317 -1.813 -8.323 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -17.803 -3.154 -9.341 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -17.328 -3.611 -6.393 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -18.830 -2.880 -6.926 1.00 0.00 H new ATOM 0 HE ARG A 34 -18.104 -5.370 -8.326 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -19.832 -3.852 -5.649 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -20.933 -5.217 -5.434 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -19.522 -7.118 -8.047 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -20.758 -7.059 -6.786 1.00 0.00 H new ATOM 551 N PHE A 35 -14.901 -0.900 -7.782 1.00 0.00 N ATOM 552 CA PHE A 35 -14.342 0.258 -7.093 1.00 0.00 C ATOM 553 C PHE A 35 -13.483 -0.169 -5.905 1.00 0.00 C ATOM 554 O PHE A 35 -13.994 -0.407 -4.811 1.00 0.00 O ATOM 555 CB PHE A 35 -15.462 1.186 -6.618 1.00 0.00 C ATOM 556 CG PHE A 35 -15.324 2.596 -7.117 1.00 0.00 C ATOM 557 CD1 PHE A 35 -14.209 3.352 -6.796 1.00 0.00 C ATOM 558 CD2 PHE A 35 -16.311 3.165 -7.907 1.00 0.00 C ATOM 559 CE1 PHE A 35 -14.078 4.649 -7.254 1.00 0.00 C ATOM 560 CE2 PHE A 35 -16.186 4.461 -8.369 1.00 0.00 C ATOM 561 CZ PHE A 35 -15.069 5.204 -8.042 1.00 0.00 C ATOM 0 H PHE A 35 -15.740 -1.287 -7.349 1.00 0.00 H new ATOM 0 HA PHE A 35 -13.708 0.794 -7.800 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -16.420 0.784 -6.948 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -15.478 1.195 -5.528 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -13.433 2.923 -6.180 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -17.187 2.589 -8.164 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -13.203 5.228 -6.997 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -16.961 4.892 -8.985 1.00 0.00 H new ATOM 0 HZ PHE A 35 -14.970 6.218 -8.401 1.00 0.00 H new ATOM 571 N SER A 36 -12.174 -0.263 -6.129 1.00 0.00 N ATOM 572 CA SER A 36 -11.243 -0.658 -5.077 1.00 0.00 C ATOM 573 C SER A 36 -9.801 -0.412 -5.511 1.00 0.00 C ATOM 574 O SER A 36 -9.161 -1.286 -6.098 1.00 0.00 O ATOM 575 CB SER A 36 -11.438 -2.133 -4.722 1.00 0.00 C ATOM 576 OG SER A 36 -10.194 -2.804 -4.626 1.00 0.00 O ATOM 0 H SER A 36 -11.735 -0.071 -7.030 1.00 0.00 H new ATOM 0 HA SER A 36 -11.448 -0.051 -4.195 1.00 0.00 H new ATOM 0 HB2 SER A 36 -11.973 -2.215 -3.776 1.00 0.00 H new ATOM 0 HB3 SER A 36 -12.056 -2.614 -5.480 1.00 0.00 H new ATOM 0 HG SER A 36 -9.650 -2.599 -5.415 1.00 0.00 H new ATOM 582 N PRO A 37 -9.272 0.787 -5.224 1.00 0.00 N ATOM 583 CA PRO A 37 -7.898 1.156 -5.583 1.00 0.00 C ATOM 584 C PRO A 37 -6.866 0.252 -4.927 1.00 0.00 C ATOM 585 O PRO A 37 -6.732 0.226 -3.706 1.00 0.00 O ATOM 586 CB PRO A 37 -7.759 2.594 -5.070 1.00 0.00 C ATOM 587 CG PRO A 37 -8.843 2.752 -4.060 1.00 0.00 C ATOM 588 CD PRO A 37 -9.970 1.877 -4.527 1.00 0.00 C ATOM 0 HA PRO A 37 -7.721 1.058 -6.654 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -6.778 2.761 -4.625 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -7.868 3.314 -5.881 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -8.501 2.453 -3.069 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -9.160 3.792 -3.987 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -10.566 1.507 -3.693 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -10.649 2.412 -5.191 1.00 0.00 H new ATOM 596 N ASP A 38 -6.136 -0.481 -5.756 1.00 0.00 N ATOM 597 CA ASP A 38 -5.105 -1.391 -5.272 1.00 0.00 C ATOM 598 C ASP A 38 -4.174 -1.795 -6.415 1.00 0.00 C ATOM 599 O ASP A 38 -3.857 -0.993 -7.289 1.00 0.00 O ATOM 600 CB ASP A 38 -5.759 -2.620 -4.628 1.00 0.00 C ATOM 601 CG ASP A 38 -6.690 -3.350 -5.567 1.00 0.00 C ATOM 602 OD1 ASP A 38 -6.312 -3.558 -6.738 1.00 0.00 O ATOM 603 OD2 ASP A 38 -7.798 -3.716 -5.128 1.00 0.00 O ATOM 0 H ASP A 38 -6.239 -0.464 -6.771 1.00 0.00 H new ATOM 0 HA ASP A 38 -4.504 -0.885 -4.516 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.981 -3.305 -4.291 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -6.314 -2.308 -3.743 1.00 0.00 H new ATOM 608 N ASP A 39 -3.718 -3.032 -6.413 1.00 0.00 N ATOM 609 CA ASP A 39 -2.830 -3.490 -7.464 1.00 0.00 C ATOM 610 C ASP A 39 -1.432 -2.928 -7.271 1.00 0.00 C ATOM 611 O ASP A 39 -0.536 -3.199 -8.067 1.00 0.00 O ATOM 612 CB ASP A 39 -3.386 -3.084 -8.831 1.00 0.00 C ATOM 613 CG ASP A 39 -4.897 -3.189 -8.892 1.00 0.00 C ATOM 614 OD1 ASP A 39 -5.576 -2.220 -8.497 1.00 0.00 O ATOM 615 OD2 ASP A 39 -5.402 -4.242 -9.336 1.00 0.00 O ATOM 0 H ASP A 39 -3.944 -3.731 -5.705 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.767 -4.577 -7.417 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.086 -2.060 -9.053 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.949 -3.719 -9.602 1.00 0.00 H new ATOM 620 N LYS A 40 -1.255 -2.136 -6.211 1.00 0.00 N ATOM 621 CA LYS A 40 0.035 -1.530 -5.921 1.00 0.00 C ATOM 622 C LYS A 40 0.249 -0.320 -6.815 1.00 0.00 C ATOM 623 O LYS A 40 1.327 0.262 -6.843 1.00 0.00 O ATOM 624 CB LYS A 40 1.160 -2.552 -6.129 1.00 0.00 C ATOM 625 CG LYS A 40 2.525 -2.070 -5.676 1.00 0.00 C ATOM 626 CD LYS A 40 2.592 -1.910 -4.166 1.00 0.00 C ATOM 627 CE LYS A 40 2.728 -0.451 -3.763 1.00 0.00 C ATOM 628 NZ LYS A 40 4.154 -0.039 -3.637 1.00 0.00 N ATOM 0 H LYS A 40 -1.991 -1.903 -5.544 1.00 0.00 H new ATOM 0 HA LYS A 40 0.049 -1.207 -4.880 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.911 -3.465 -5.589 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.210 -2.811 -7.187 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.287 -2.778 -6.001 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.751 -1.117 -6.153 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.693 -2.330 -3.715 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.438 -2.476 -3.777 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.233 0.178 -4.503 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.218 -0.288 -2.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.222 0.789 -3.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.708 -0.823 -3.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.529 0.205 -4.576 1.00 0.00 H new ATOM 642 N TYR A 41 -0.790 0.044 -7.559 1.00 0.00 N ATOM 643 CA TYR A 41 -0.712 1.170 -8.475 1.00 0.00 C ATOM 644 C TYR A 41 -1.389 2.410 -7.900 1.00 0.00 C ATOM 645 O TYR A 41 -2.449 2.330 -7.288 1.00 0.00 O ATOM 646 CB TYR A 41 -1.351 0.761 -9.800 1.00 0.00 C ATOM 647 CG TYR A 41 -1.355 1.821 -10.866 1.00 0.00 C ATOM 648 CD1 TYR A 41 -0.372 2.794 -10.919 1.00 0.00 C ATOM 649 CD2 TYR A 41 -2.349 1.834 -11.827 1.00 0.00 C ATOM 650 CE1 TYR A 41 -0.381 3.762 -11.906 1.00 0.00 C ATOM 651 CE2 TYR A 41 -2.370 2.795 -12.820 1.00 0.00 C ATOM 652 CZ TYR A 41 -1.383 3.758 -12.854 1.00 0.00 C ATOM 653 OH TYR A 41 -1.397 4.717 -13.841 1.00 0.00 O ATOM 0 H TYR A 41 -1.695 -0.426 -7.544 1.00 0.00 H new ATOM 0 HA TYR A 41 0.334 1.432 -8.634 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.826 -0.114 -10.183 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.380 0.457 -9.609 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.414 2.797 -10.178 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.122 1.080 -11.801 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.391 4.516 -11.935 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.153 2.792 -13.564 1.00 0.00 H new ATOM 0 HH TYR A 41 -2.168 4.571 -14.428 1.00 0.00 H new ATOM 663 N SER A 42 -0.759 3.557 -8.095 1.00 0.00 N ATOM 664 CA SER A 42 -1.291 4.817 -7.599 1.00 0.00 C ATOM 665 C SER A 42 -1.433 5.830 -8.730 1.00 0.00 C ATOM 666 O SER A 42 -2.497 5.954 -9.338 1.00 0.00 O ATOM 667 CB SER A 42 -0.380 5.381 -6.514 1.00 0.00 C ATOM 668 OG SER A 42 -0.436 6.797 -6.481 1.00 0.00 O ATOM 0 H SER A 42 0.126 3.642 -8.596 1.00 0.00 H new ATOM 0 HA SER A 42 -2.278 4.626 -7.178 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.674 4.980 -5.544 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.646 5.059 -6.694 1.00 0.00 H new ATOM 0 HG SER A 42 0.469 7.158 -6.378 1.00 0.00 H new ATOM 674 N ARG A 43 -0.353 6.553 -9.007 1.00 0.00 N ATOM 675 CA ARG A 43 -0.352 7.556 -10.064 1.00 0.00 C ATOM 676 C ARG A 43 1.048 8.119 -10.277 1.00 0.00 C ATOM 677 O ARG A 43 1.894 8.062 -9.384 1.00 0.00 O ATOM 678 CB ARG A 43 -1.322 8.687 -9.721 1.00 0.00 C ATOM 679 CG ARG A 43 -0.855 9.558 -8.566 1.00 0.00 C ATOM 680 CD ARG A 43 -1.206 11.020 -8.793 1.00 0.00 C ATOM 681 NE ARG A 43 -0.491 11.584 -9.934 1.00 0.00 N ATOM 682 CZ ARG A 43 -0.388 12.889 -10.164 1.00 0.00 C ATOM 683 NH1 ARG A 43 -0.952 13.757 -9.336 1.00 0.00 N ATOM 684 NH2 ARG A 43 0.278 13.326 -11.224 1.00 0.00 N ATOM 0 H ARG A 43 0.534 6.462 -8.512 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.675 7.076 -10.988 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.465 9.312 -10.602 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.293 8.259 -9.473 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.314 9.212 -7.640 1.00 0.00 H new ATOM 0 HG3 ARG A 43 0.223 9.456 -8.445 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.280 11.114 -8.956 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.968 11.593 -7.897 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.046 10.942 -10.590 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.466 13.424 -8.521 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.872 14.758 -9.514 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.712 12.660 -11.864 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.356 14.328 -11.400 1.00 0.00 H new ATOM 698 N GLN A 44 1.287 8.664 -11.465 1.00 0.00 N ATOM 699 CA GLN A 44 2.585 9.238 -11.795 1.00 0.00 C ATOM 700 C GLN A 44 2.515 10.022 -13.101 1.00 0.00 C ATOM 701 O GLN A 44 1.649 9.771 -13.940 1.00 0.00 O ATOM 702 CB GLN A 44 3.642 8.137 -11.903 1.00 0.00 C ATOM 703 CG GLN A 44 3.448 7.223 -13.100 1.00 0.00 C ATOM 704 CD GLN A 44 4.757 6.667 -13.627 1.00 0.00 C ATOM 705 OE1 GLN A 44 5.836 7.072 -13.193 1.00 0.00 O ATOM 706 NE2 GLN A 44 4.670 5.733 -14.566 1.00 0.00 N ATOM 0 H GLN A 44 0.598 8.720 -12.215 1.00 0.00 H new ATOM 0 HA GLN A 44 2.866 9.923 -10.995 1.00 0.00 H new ATOM 0 HB2 GLN A 44 4.628 8.597 -11.964 1.00 0.00 H new ATOM 0 HB3 GLN A 44 3.625 7.538 -10.993 1.00 0.00 H new ATOM 0 HG2 GLN A 44 2.793 6.398 -12.820 1.00 0.00 H new ATOM 0 HG3 GLN A 44 2.945 7.773 -13.895 1.00 0.00 H new ATOM 0 HE21 GLN A 44 3.755 5.426 -14.897 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.518 5.322 -14.956 1.00 0.00 H new ATOM 715 N ARG A 45 3.430 10.970 -13.267 1.00 0.00 N ATOM 716 CA ARG A 45 3.470 11.789 -14.472 1.00 0.00 C ATOM 717 C ARG A 45 4.812 12.503 -14.603 1.00 0.00 C ATOM 718 O ARG A 45 5.725 12.011 -15.265 1.00 0.00 O ATOM 719 CB ARG A 45 2.334 12.814 -14.456 1.00 0.00 C ATOM 720 CG ARG A 45 0.996 12.246 -14.903 1.00 0.00 C ATOM 721 CD ARG A 45 0.205 13.259 -15.714 1.00 0.00 C ATOM 722 NE ARG A 45 -0.922 12.644 -16.408 1.00 0.00 N ATOM 723 CZ ARG A 45 -1.719 13.300 -17.244 1.00 0.00 C ATOM 724 NH1 ARG A 45 -1.510 14.587 -17.488 1.00 0.00 N ATOM 725 NH2 ARG A 45 -2.723 12.672 -17.838 1.00 0.00 N ATOM 0 H ARG A 45 4.154 11.190 -12.583 1.00 0.00 H new ATOM 0 HA ARG A 45 3.345 11.130 -15.331 1.00 0.00 H new ATOM 0 HB2 ARG A 45 2.231 13.214 -13.447 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.600 13.649 -15.104 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.161 11.349 -15.500 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.417 11.945 -14.030 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.161 14.045 -15.054 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.863 13.734 -16.441 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.108 11.655 -16.242 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.737 15.073 -17.034 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.122 15.090 -18.130 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.886 11.682 -17.654 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.333 13.178 -18.479 1.00 0.00 H new ATOM 739 N VAL A 46 4.923 13.664 -13.967 1.00 0.00 N ATOM 740 CA VAL A 46 6.153 14.446 -14.013 1.00 0.00 C ATOM 741 C VAL A 46 6.796 14.538 -12.632 1.00 0.00 C ATOM 742 O VAL A 46 6.928 15.625 -12.070 1.00 0.00 O ATOM 743 CB VAL A 46 5.896 15.868 -14.543 1.00 0.00 C ATOM 744 CG1 VAL A 46 7.106 16.380 -15.309 1.00 0.00 C ATOM 745 CG2 VAL A 46 4.651 15.894 -15.417 1.00 0.00 C ATOM 0 H VAL A 46 4.176 14.084 -13.414 1.00 0.00 H new ATOM 0 HA VAL A 46 6.831 13.931 -14.694 1.00 0.00 H new ATOM 0 HB VAL A 46 5.729 16.529 -13.692 1.00 0.00 H new ATOM 0 HG11 VAL A 46 6.905 17.387 -15.676 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.973 16.401 -14.648 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.309 15.720 -16.153 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.484 16.907 -15.783 1.00 0.00 H new ATOM 0 HG22 VAL A 46 4.786 15.220 -16.263 1.00 0.00 H new ATOM 0 HG23 VAL A 46 3.789 15.573 -14.832 1.00 0.00 H new ATOM 755 N THR A 47 7.194 13.391 -12.092 1.00 0.00 N ATOM 756 CA THR A 47 7.825 13.342 -10.779 1.00 0.00 C ATOM 757 C THR A 47 8.319 11.936 -10.459 1.00 0.00 C ATOM 758 O THR A 47 9.375 11.762 -9.852 1.00 0.00 O ATOM 759 CB THR A 47 6.853 13.797 -9.672 1.00 0.00 C ATOM 760 OG1 THR A 47 5.824 14.646 -10.196 1.00 0.00 O ATOM 761 CG2 THR A 47 7.592 14.554 -8.579 1.00 0.00 C ATOM 0 H THR A 47 7.090 12.483 -12.544 1.00 0.00 H new ATOM 0 HA THR A 47 8.674 14.024 -10.810 1.00 0.00 H new ATOM 0 HB THR A 47 6.401 12.896 -9.258 1.00 0.00 H new ATOM 0 HG1 THR A 47 6.228 15.456 -10.572 1.00 0.00 H new ATOM 0 HG21 THR A 47 6.885 14.865 -7.810 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.349 13.907 -8.136 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.072 15.434 -9.007 1.00 0.00 H new ATOM 769 N LEU A 48 7.549 10.936 -10.873 1.00 0.00 N ATOM 770 CA LEU A 48 7.907 9.543 -10.632 1.00 0.00 C ATOM 771 C LEU A 48 8.047 9.265 -9.140 1.00 0.00 C ATOM 772 O LEU A 48 8.998 8.615 -8.706 1.00 0.00 O ATOM 773 CB LEU A 48 9.214 9.199 -11.351 1.00 0.00 C ATOM 774 CG LEU A 48 9.396 9.862 -12.717 1.00 0.00 C ATOM 775 CD1 LEU A 48 10.809 10.404 -12.864 1.00 0.00 C ATOM 776 CD2 LEU A 48 9.083 8.876 -13.833 1.00 0.00 C ATOM 0 H LEU A 48 6.672 11.064 -11.378 1.00 0.00 H new ATOM 0 HA LEU A 48 7.107 8.916 -11.025 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.049 9.485 -10.711 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.267 8.118 -11.479 1.00 0.00 H new ATOM 0 HG LEU A 48 8.699 10.697 -12.790 1.00 0.00 H new ATOM 0 HD11 LEU A 48 10.919 10.872 -13.842 1.00 0.00 H new ATOM 0 HD12 LEU A 48 10.998 11.143 -12.085 1.00 0.00 H new ATOM 0 HD13 LEU A 48 11.524 9.587 -12.770 1.00 0.00 H new ATOM 0 HD21 LEU A 48 9.218 9.364 -14.798 1.00 0.00 H new ATOM 0 HD22 LEU A 48 9.755 8.021 -13.762 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.052 8.536 -13.739 1.00 0.00 H new ATOM 788 N LYS A 49 7.090 9.757 -8.358 1.00 0.00 N ATOM 789 CA LYS A 49 7.108 9.558 -6.914 1.00 0.00 C ATOM 790 C LYS A 49 5.694 9.326 -6.382 1.00 0.00 C ATOM 791 O LYS A 49 5.181 8.210 -6.434 1.00 0.00 O ATOM 792 CB LYS A 49 7.749 10.759 -6.216 1.00 0.00 C ATOM 793 CG LYS A 49 9.236 10.902 -6.497 1.00 0.00 C ATOM 794 CD LYS A 49 10.065 10.691 -5.240 1.00 0.00 C ATOM 795 CE LYS A 49 11.518 11.077 -5.460 1.00 0.00 C ATOM 796 NZ LYS A 49 12.219 10.116 -6.356 1.00 0.00 N ATOM 0 H LYS A 49 6.294 10.295 -8.700 1.00 0.00 H new ATOM 0 HA LYS A 49 7.705 8.672 -6.700 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.238 11.668 -6.533 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.598 10.667 -5.140 1.00 0.00 H new ATOM 0 HG2 LYS A 49 9.535 10.179 -7.256 1.00 0.00 H new ATOM 0 HG3 LYS A 49 9.437 11.893 -6.904 1.00 0.00 H new ATOM 0 HD2 LYS A 49 9.649 11.284 -4.425 1.00 0.00 H new ATOM 0 HD3 LYS A 49 10.007 9.646 -4.936 1.00 0.00 H new ATOM 0 HE2 LYS A 49 11.567 12.077 -5.891 1.00 0.00 H new ATOM 0 HE3 LYS A 49 12.032 11.119 -4.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 13.207 10.415 -6.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 12.195 9.166 -5.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 11.745 10.095 -7.281 1.00 0.00 H new ATOM 810 N LYS A 50 5.067 10.386 -5.873 1.00 0.00 N ATOM 811 CA LYS A 50 3.714 10.284 -5.339 1.00 0.00 C ATOM 812 C LYS A 50 3.539 8.994 -4.543 1.00 0.00 C ATOM 813 O LYS A 50 4.515 8.322 -4.209 1.00 0.00 O ATOM 814 CB LYS A 50 2.692 10.340 -6.477 1.00 0.00 C ATOM 815 CG LYS A 50 1.957 11.667 -6.571 1.00 0.00 C ATOM 816 CD LYS A 50 2.924 12.840 -6.590 1.00 0.00 C ATOM 817 CE LYS A 50 2.526 13.906 -5.583 1.00 0.00 C ATOM 818 NZ LYS A 50 1.355 14.700 -6.047 1.00 0.00 N ATOM 0 H LYS A 50 5.474 11.320 -5.820 1.00 0.00 H new ATOM 0 HA LYS A 50 3.548 11.127 -4.668 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.202 10.149 -7.421 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.964 9.540 -6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.347 11.683 -7.474 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.277 11.768 -5.725 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.931 12.486 -6.368 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.951 13.274 -7.589 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.289 13.434 -4.629 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.370 14.573 -5.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.116 15.416 -5.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.589 15.171 -6.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.542 14.068 -6.190 1.00 0.00 H new ATOM 832 N ARG A 51 2.290 8.652 -4.246 1.00 0.00 N ATOM 833 CA ARG A 51 1.990 7.439 -3.493 1.00 0.00 C ATOM 834 C ARG A 51 1.888 6.240 -4.431 1.00 0.00 C ATOM 835 O ARG A 51 1.806 6.403 -5.645 1.00 0.00 O ATOM 836 CB ARG A 51 0.687 7.607 -2.711 1.00 0.00 C ATOM 837 CG ARG A 51 0.593 8.925 -1.962 1.00 0.00 C ATOM 838 CD ARG A 51 1.525 8.950 -0.762 1.00 0.00 C ATOM 839 NE ARG A 51 2.930 8.985 -1.161 1.00 0.00 N ATOM 840 CZ ARG A 51 3.926 8.575 -0.383 1.00 0.00 C ATOM 841 NH1 ARG A 51 3.671 8.099 0.828 1.00 0.00 N ATOM 842 NH2 ARG A 51 5.178 8.639 -0.817 1.00 0.00 N ATOM 0 H ARG A 51 1.470 9.196 -4.514 1.00 0.00 H new ATOM 0 HA ARG A 51 2.802 7.262 -2.788 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.153 7.530 -3.401 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.592 6.787 -2.000 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.842 9.746 -2.635 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -0.433 9.084 -1.631 1.00 0.00 H new ATOM 0 HD2 ARG A 51 1.301 9.822 -0.147 1.00 0.00 H new ATOM 0 HD3 ARG A 51 1.345 8.070 -0.145 1.00 0.00 H new ATOM 0 HE ARG A 51 3.159 9.344 -2.088 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.709 8.047 1.163 1.00 0.00 H new ATOM 0 HH12 ARG A 51 4.437 7.785 1.424 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.377 9.003 -1.749 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.942 8.324 -0.219 1.00 0.00 H new ATOM 856 N PHE A 52 1.891 5.041 -3.855 1.00 0.00 N ATOM 857 CA PHE A 52 1.800 3.804 -4.633 1.00 0.00 C ATOM 858 C PHE A 52 1.543 2.615 -3.712 1.00 0.00 C ATOM 859 O PHE A 52 2.385 2.274 -2.881 1.00 0.00 O ATOM 860 CB PHE A 52 3.094 3.565 -5.420 1.00 0.00 C ATOM 861 CG PHE A 52 3.097 4.141 -6.812 1.00 0.00 C ATOM 862 CD1 PHE A 52 2.555 3.432 -7.876 1.00 0.00 C ATOM 863 CD2 PHE A 52 3.658 5.383 -7.059 1.00 0.00 C ATOM 864 CE1 PHE A 52 2.572 3.955 -9.156 1.00 0.00 C ATOM 865 CE2 PHE A 52 3.676 5.912 -8.337 1.00 0.00 C ATOM 866 CZ PHE A 52 3.133 5.197 -9.386 1.00 0.00 C ATOM 0 H PHE A 52 1.956 4.897 -2.847 1.00 0.00 H new ATOM 0 HA PHE A 52 0.970 3.906 -5.332 1.00 0.00 H new ATOM 0 HB2 PHE A 52 3.927 3.993 -4.862 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.271 2.491 -5.485 1.00 0.00 H new ATOM 0 HD1 PHE A 52 2.115 2.461 -7.702 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.087 5.946 -6.243 1.00 0.00 H new ATOM 0 HE1 PHE A 52 2.147 3.394 -9.975 1.00 0.00 H new ATOM 0 HE2 PHE A 52 4.114 6.883 -8.514 1.00 0.00 H new ATOM 0 HZ PHE A 52 3.147 5.608 -10.385 1.00 0.00 H new ATOM 876 N GLY A 53 0.384 1.984 -3.862 1.00 0.00 N ATOM 877 CA GLY A 53 0.058 0.838 -3.030 1.00 0.00 C ATOM 878 C GLY A 53 -1.433 0.679 -2.795 1.00 0.00 C ATOM 879 O GLY A 53 -2.174 1.662 -2.770 1.00 0.00 O ATOM 0 H GLY A 53 -0.333 2.242 -4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.444 -0.066 -3.500 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.563 0.939 -2.069 1.00 0.00 H new ATOM 883 N LEU A 54 -1.869 -0.565 -2.614 1.00 0.00 N ATOM 884 CA LEU A 54 -3.277 -0.858 -2.370 1.00 0.00 C ATOM 885 C LEU A 54 -3.634 -0.692 -0.899 1.00 0.00 C ATOM 886 O LEU A 54 -2.873 -1.088 -0.015 1.00 0.00 O ATOM 887 CB LEU A 54 -3.610 -2.280 -2.816 1.00 0.00 C ATOM 888 CG LEU A 54 -2.797 -3.387 -2.145 1.00 0.00 C ATOM 889 CD1 LEU A 54 -3.710 -4.515 -1.689 1.00 0.00 C ATOM 890 CD2 LEU A 54 -1.730 -3.914 -3.092 1.00 0.00 C ATOM 0 H LEU A 54 -1.266 -1.387 -2.632 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.864 -0.146 -2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -4.667 -2.464 -2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.463 -2.348 -3.894 1.00 0.00 H new ATOM 0 HG LEU A 54 -2.302 -2.968 -1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -3.115 -5.295 -1.213 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -4.438 -4.128 -0.976 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -4.232 -4.931 -2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.161 -4.701 -2.597 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.205 -4.317 -3.987 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -1.059 -3.102 -3.372 1.00 0.00 H new ATOM 902 N VAL A 55 -4.802 -0.110 -0.643 1.00 0.00 N ATOM 903 CA VAL A 55 -5.261 0.101 0.723 1.00 0.00 C ATOM 904 C VAL A 55 -6.696 -0.400 0.965 1.00 0.00 C ATOM 905 O VAL A 55 -7.288 -0.067 1.991 1.00 0.00 O ATOM 906 CB VAL A 55 -5.196 1.592 1.108 1.00 0.00 C ATOM 907 CG1 VAL A 55 -4.857 1.746 2.583 1.00 0.00 C ATOM 908 CG2 VAL A 55 -4.187 2.332 0.242 1.00 0.00 C ATOM 0 H VAL A 55 -5.445 0.222 -1.362 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.585 -0.483 1.347 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.177 2.034 0.933 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.815 2.805 2.838 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.623 1.258 3.185 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.890 1.286 2.784 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.159 3.382 0.533 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.199 1.892 0.377 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.479 2.253 -0.805 1.00 0.00 H new ATOM 918 N PRO A 56 -7.297 -1.206 0.053 1.00 0.00 N ATOM 919 CA PRO A 56 -8.665 -1.705 0.253 1.00 0.00 C ATOM 920 C PRO A 56 -8.759 -2.667 1.432 1.00 0.00 C ATOM 921 O PRO A 56 -9.853 -3.018 1.874 1.00 0.00 O ATOM 922 CB PRO A 56 -8.981 -2.435 -1.055 1.00 0.00 C ATOM 923 CG PRO A 56 -7.652 -2.810 -1.606 1.00 0.00 C ATOM 924 CD PRO A 56 -6.726 -1.693 -1.220 1.00 0.00 C ATOM 0 HA PRO A 56 -9.361 -0.898 0.481 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -9.599 -3.315 -0.878 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -9.529 -1.793 -1.745 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -7.312 -3.761 -1.196 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -7.695 -2.927 -2.689 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -5.702 -2.044 -1.094 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -6.703 -0.909 -1.977 1.00 0.00 H new ATOM 932 N GLY A 57 -7.605 -3.089 1.937 1.00 0.00 N ATOM 933 CA GLY A 57 -7.577 -4.007 3.061 1.00 0.00 C ATOM 934 C GLY A 57 -7.249 -5.427 2.641 1.00 0.00 C ATOM 935 O GLY A 57 -6.115 -5.880 2.794 1.00 0.00 O ATOM 0 H GLY A 57 -6.688 -2.812 1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.838 -3.666 3.787 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.545 -3.994 3.561 1.00 0.00 H new ATOM 939 N GLN A 58 -8.245 -6.129 2.111 1.00 0.00 N ATOM 940 CA GLN A 58 -8.058 -7.506 1.667 1.00 0.00 C ATOM 941 C GLN A 58 -8.228 -7.616 0.156 1.00 0.00 C ATOM 942 O GLN A 58 -9.144 -6.962 -0.385 1.00 0.00 O ATOM 943 CB GLN A 58 -9.049 -8.437 2.372 1.00 0.00 C ATOM 944 CG GLN A 58 -10.017 -7.715 3.297 1.00 0.00 C ATOM 945 CD GLN A 58 -10.559 -8.615 4.390 1.00 0.00 C ATOM 946 OE1 GLN A 58 -11.230 -9.609 4.115 1.00 0.00 O ATOM 947 NE2 GLN A 58 -10.270 -8.269 5.639 1.00 0.00 N ATOM 948 OXT GLN A 58 -7.444 -8.356 -0.475 1.00 0.00 O ATOM 0 H GLN A 58 -9.190 -5.768 1.978 1.00 0.00 H new ATOM 0 HA GLN A 58 -7.043 -7.808 1.926 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -9.618 -8.983 1.620 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -8.492 -9.176 2.949 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -9.513 -6.862 3.751 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -10.847 -7.320 2.712 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -9.710 -7.436 5.821 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -10.608 -8.836 6.417 1.00 0.00 H new TER 957 GLN A 58