USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 47 ZNZN :(H bumps) USER MOD Set 1.1: A 24 THR OG1 : rot 180:sc= 0.478 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.524 X(o=1,f=0.5) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0278 USER MOD Single : A 3 MET CE :methyl -164:sc= 0 (180deg=-0.07) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 153:sc= -0.0536 (180deg=-0.579) USER MOD Single : A 14 THR OG1 : rot 97:sc= 1.25 USER MOD Single : A 20 SER OG : rot 118:sc= 1.23 USER MOD Single : A 22 HIS : no HE2:sc= -5.74! C(o=-5.7!,f=-4.5!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.279 USER MOD Single : A 40 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00865) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.201 2.148 -16.437 1.00 0.00 N ATOM 2 CA GLY A 1 21.747 2.626 -15.111 1.00 0.00 C ATOM 3 C GLY A 1 20.790 1.657 -14.448 1.00 0.00 C ATOM 4 O GLY A 1 19.779 1.269 -15.040 1.00 0.00 O ATOM 0 H1 GLY A 1 22.854 2.843 -16.852 1.00 0.00 H new ATOM 0 H2 GLY A 1 22.689 1.236 -16.329 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.379 2.028 -17.063 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.612 2.777 -14.466 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.260 3.595 -15.224 1.00 0.00 H new ATOM 10 N SER A 2 21.106 1.261 -13.222 1.00 0.00 N ATOM 11 CA SER A 2 20.262 0.344 -12.473 1.00 0.00 C ATOM 12 C SER A 2 19.294 1.121 -11.582 1.00 0.00 C ATOM 13 O SER A 2 19.710 1.807 -10.650 1.00 0.00 O ATOM 14 CB SER A 2 21.131 -0.591 -11.628 1.00 0.00 C ATOM 15 OG SER A 2 22.506 -0.457 -11.963 1.00 0.00 O ATOM 0 H SER A 2 21.944 1.563 -12.725 1.00 0.00 H new ATOM 0 HA SER A 2 19.680 -0.254 -13.174 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.988 -0.368 -10.571 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.815 -1.623 -11.782 1.00 0.00 H new ATOM 0 HG SER A 2 23.039 -1.064 -11.408 1.00 0.00 H new ATOM 21 N MET A 3 18.010 1.034 -11.891 1.00 0.00 N ATOM 22 CA MET A 3 16.989 1.740 -11.127 1.00 0.00 C ATOM 23 C MET A 3 16.576 0.925 -9.910 1.00 0.00 C ATOM 24 O MET A 3 16.770 -0.291 -9.873 1.00 0.00 O ATOM 25 CB MET A 3 15.771 2.024 -12.005 1.00 0.00 C ATOM 26 CG MET A 3 15.004 3.268 -11.598 1.00 0.00 C ATOM 27 SD MET A 3 13.488 2.888 -10.697 1.00 0.00 S ATOM 28 CE MET A 3 12.689 4.491 -10.690 1.00 0.00 C ATOM 0 H MET A 3 17.648 0.480 -12.667 1.00 0.00 H new ATOM 0 HA MET A 3 17.407 2.688 -10.787 1.00 0.00 H new ATOM 0 HB2 MET A 3 16.097 2.131 -13.040 1.00 0.00 H new ATOM 0 HB3 MET A 3 15.100 1.166 -11.969 1.00 0.00 H new ATOM 0 HG2 MET A 3 15.643 3.897 -10.978 1.00 0.00 H new ATOM 0 HG3 MET A 3 14.757 3.845 -12.489 1.00 0.00 H new ATOM 0 HE1 MET A 3 11.895 4.499 -9.943 1.00 0.00 H new ATOM 0 HE2 MET A 3 13.421 5.262 -10.449 1.00 0.00 H new ATOM 0 HE3 MET A 3 12.263 4.690 -11.674 1.00 0.00 H new ATOM 38 N ALA A 4 16.051 1.607 -8.898 1.00 0.00 N ATOM 39 CA ALA A 4 15.641 0.961 -7.660 1.00 0.00 C ATOM 40 C ALA A 4 14.473 0.016 -7.905 1.00 0.00 C ATOM 41 O ALA A 4 14.480 -1.119 -7.429 1.00 0.00 O ATOM 42 CB ALA A 4 15.276 2.010 -6.621 1.00 0.00 C ATOM 0 H ALA A 4 15.899 2.616 -8.913 1.00 0.00 H new ATOM 0 HA ALA A 4 16.476 0.371 -7.282 1.00 0.00 H new ATOM 0 HB1 ALA A 4 14.970 1.517 -5.698 1.00 0.00 H new ATOM 0 HB2 ALA A 4 16.141 2.644 -6.425 1.00 0.00 H new ATOM 0 HB3 ALA A 4 14.455 2.622 -6.995 1.00 0.00 H new ATOM 48 N ALA A 5 13.520 0.476 -8.718 1.00 0.00 N ATOM 49 CA ALA A 5 12.356 -0.318 -9.120 1.00 0.00 C ATOM 50 C ALA A 5 11.576 -0.844 -7.913 1.00 0.00 C ATOM 51 O ALA A 5 10.668 -0.177 -7.415 1.00 0.00 O ATOM 52 CB ALA A 5 12.777 -1.459 -10.037 1.00 0.00 C ATOM 0 H ALA A 5 13.534 1.414 -9.118 1.00 0.00 H new ATOM 0 HA ALA A 5 11.685 0.341 -9.671 1.00 0.00 H new ATOM 0 HB1 ALA A 5 11.899 -2.037 -10.325 1.00 0.00 H new ATOM 0 HB2 ALA A 5 13.252 -1.052 -10.930 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.482 -2.105 -9.514 1.00 0.00 H new ATOM 58 N HIS A 6 11.940 -2.031 -7.442 1.00 0.00 N ATOM 59 CA HIS A 6 11.293 -2.628 -6.280 1.00 0.00 C ATOM 60 C HIS A 6 11.621 -1.826 -5.024 1.00 0.00 C ATOM 61 O HIS A 6 10.775 -1.635 -4.151 1.00 0.00 O ATOM 62 CB HIS A 6 11.751 -4.079 -6.108 1.00 0.00 C ATOM 63 CG HIS A 6 10.728 -4.974 -5.476 1.00 0.00 C ATOM 64 ND1 HIS A 6 10.751 -5.315 -4.143 1.00 0.00 N ATOM 65 CD2 HIS A 6 9.654 -5.609 -6.004 1.00 0.00 C ATOM 66 CE1 HIS A 6 9.739 -6.119 -3.876 1.00 0.00 C ATOM 67 NE2 HIS A 6 9.059 -6.313 -4.987 1.00 0.00 N ATOM 0 H HIS A 6 12.682 -2.600 -7.849 1.00 0.00 H new ATOM 0 HA HIS A 6 10.214 -2.614 -6.436 1.00 0.00 H new ATOM 0 HB2 HIS A 6 12.017 -4.483 -7.085 1.00 0.00 H new ATOM 0 HB3 HIS A 6 12.656 -4.093 -5.500 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.327 -5.569 -7.033 1.00 0.00 H new ATOM 0 HE1 HIS A 6 9.508 -6.545 -2.911 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.225 -6.893 -5.077 1.00 0.00 H new ATOM 76 N SER A 7 12.844 -1.318 -4.966 1.00 0.00 N ATOM 77 CA SER A 7 13.290 -0.517 -3.836 1.00 0.00 C ATOM 78 C SER A 7 13.062 0.971 -4.089 1.00 0.00 C ATOM 79 O SER A 7 13.828 1.815 -3.622 1.00 0.00 O ATOM 80 CB SER A 7 14.771 -0.780 -3.570 1.00 0.00 C ATOM 81 OG SER A 7 15.163 -2.032 -4.106 1.00 0.00 O ATOM 0 H SER A 7 13.548 -1.448 -5.693 1.00 0.00 H new ATOM 0 HA SER A 7 12.705 -0.804 -2.962 1.00 0.00 H new ATOM 0 HB2 SER A 7 15.372 0.015 -4.013 1.00 0.00 H new ATOM 0 HB3 SER A 7 14.961 -0.763 -2.497 1.00 0.00 H new ATOM 0 HG SER A 7 16.115 -2.181 -3.927 1.00 0.00 H new ATOM 87 N ALA A 8 12.014 1.287 -4.833 1.00 0.00 N ATOM 88 CA ALA A 8 11.687 2.669 -5.136 1.00 0.00 C ATOM 89 C ALA A 8 10.491 3.132 -4.316 1.00 0.00 C ATOM 90 O ALA A 8 9.626 2.331 -3.956 1.00 0.00 O ATOM 91 CB ALA A 8 11.414 2.834 -6.621 1.00 0.00 C ATOM 0 H ALA A 8 11.375 0.603 -5.238 1.00 0.00 H new ATOM 0 HA ALA A 8 12.542 3.291 -4.870 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.170 3.875 -6.833 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.299 2.546 -7.188 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.576 2.199 -6.910 1.00 0.00 H new ATOM 97 N ASP A 9 10.475 4.413 -3.984 1.00 0.00 N ATOM 98 CA ASP A 9 9.411 4.990 -3.168 1.00 0.00 C ATOM 99 C ASP A 9 8.381 5.688 -4.048 1.00 0.00 C ATOM 100 O ASP A 9 7.902 6.779 -3.736 1.00 0.00 O ATOM 101 CB ASP A 9 9.998 5.980 -2.156 1.00 0.00 C ATOM 102 CG ASP A 9 9.034 6.328 -1.034 1.00 0.00 C ATOM 103 OD1 ASP A 9 8.004 5.641 -0.882 1.00 0.00 O ATOM 104 OD2 ASP A 9 9.306 7.300 -0.295 1.00 0.00 O ATOM 0 H ASP A 9 11.192 5.080 -4.268 1.00 0.00 H new ATOM 0 HA ASP A 9 8.915 4.184 -2.627 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.907 5.557 -1.728 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.286 6.894 -2.676 1.00 0.00 H new ATOM 109 N LEU A 10 7.992 5.016 -5.120 1.00 0.00 N ATOM 110 CA LEU A 10 6.944 5.523 -5.990 1.00 0.00 C ATOM 111 C LEU A 10 5.618 4.906 -5.575 1.00 0.00 C ATOM 112 O LEU A 10 4.583 5.138 -6.196 1.00 0.00 O ATOM 113 CB LEU A 10 7.244 5.201 -7.459 1.00 0.00 C ATOM 114 CG LEU A 10 8.707 4.878 -7.776 1.00 0.00 C ATOM 115 CD1 LEU A 10 8.797 3.940 -8.968 1.00 0.00 C ATOM 116 CD2 LEU A 10 9.489 6.154 -8.042 1.00 0.00 C ATOM 0 H LEU A 10 8.386 4.120 -5.408 1.00 0.00 H new ATOM 0 HA LEU A 10 6.894 6.608 -5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.629 4.353 -7.760 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.937 6.050 -8.069 1.00 0.00 H new ATOM 0 HG LEU A 10 9.146 4.380 -6.911 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.843 3.720 -9.180 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.270 3.013 -8.742 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.342 4.413 -9.838 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.526 5.905 -8.265 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.051 6.679 -8.891 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.451 6.794 -7.161 1.00 0.00 H new ATOM 128 N LYS A 11 5.673 4.115 -4.516 1.00 0.00 N ATOM 129 CA LYS A 11 4.506 3.448 -3.987 1.00 0.00 C ATOM 130 C LYS A 11 4.359 3.769 -2.500 1.00 0.00 C ATOM 131 O LYS A 11 4.904 4.760 -2.010 1.00 0.00 O ATOM 132 CB LYS A 11 4.626 1.936 -4.227 1.00 0.00 C ATOM 133 CG LYS A 11 5.789 1.284 -3.489 1.00 0.00 C ATOM 134 CD LYS A 11 5.393 -0.059 -2.904 1.00 0.00 C ATOM 135 CE LYS A 11 6.437 -1.128 -3.186 1.00 0.00 C ATOM 136 NZ LYS A 11 7.812 -0.671 -2.846 1.00 0.00 N ATOM 0 H LYS A 11 6.532 3.920 -4.002 1.00 0.00 H new ATOM 0 HA LYS A 11 3.611 3.803 -4.498 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.698 1.454 -3.920 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.740 1.756 -5.296 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.627 1.151 -4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.130 1.943 -2.691 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.256 0.040 -1.827 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.434 -0.368 -3.320 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.201 -2.025 -2.613 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.397 -1.404 -4.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.403 -1.494 -2.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.223 -0.172 -3.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.772 -0.027 -2.030 1.00 0.00 H new ATOM 150 N CYS A 12 3.602 2.954 -1.803 1.00 0.00 N ATOM 151 CA CYS A 12 3.337 3.144 -0.393 1.00 0.00 C ATOM 152 C CYS A 12 4.408 2.438 0.450 1.00 0.00 C ATOM 153 O CYS A 12 5.349 1.860 -0.098 1.00 0.00 O ATOM 154 CB CYS A 12 1.951 2.576 -0.122 1.00 0.00 C ATOM 155 SG CYS A 12 1.519 1.253 -1.285 1.00 0.00 S ATOM 0 H CYS A 12 3.148 2.132 -2.201 1.00 0.00 H new ATOM 0 HA CYS A 12 3.369 4.199 -0.123 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.910 2.191 0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.212 3.375 -0.191 1.00 0.00 H new ATOM 160 N PRO A 13 4.337 2.548 1.789 1.00 0.00 N ATOM 161 CA PRO A 13 5.340 1.957 2.688 1.00 0.00 C ATOM 162 C PRO A 13 5.405 0.428 2.602 1.00 0.00 C ATOM 163 O PRO A 13 6.434 -0.174 2.916 1.00 0.00 O ATOM 164 CB PRO A 13 4.869 2.384 4.078 1.00 0.00 C ATOM 165 CG PRO A 13 4.037 3.592 3.845 1.00 0.00 C ATOM 166 CD PRO A 13 3.359 3.364 2.531 1.00 0.00 C ATOM 0 HA PRO A 13 6.345 2.292 2.431 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.293 1.594 4.560 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.713 2.606 4.731 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.308 3.727 4.644 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.651 4.492 3.819 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.409 2.844 2.652 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.145 4.302 2.019 1.00 0.00 H new ATOM 174 N THR A 14 4.300 -0.197 2.224 1.00 0.00 N ATOM 175 CA THR A 14 4.229 -1.653 2.137 1.00 0.00 C ATOM 176 C THR A 14 5.030 -2.187 0.947 1.00 0.00 C ATOM 177 O THR A 14 4.810 -1.786 -0.195 1.00 0.00 O ATOM 178 CB THR A 14 2.768 -2.131 2.031 1.00 0.00 C ATOM 179 OG1 THR A 14 2.023 -1.654 3.158 1.00 0.00 O ATOM 180 CG2 THR A 14 2.686 -3.650 1.975 1.00 0.00 C ATOM 0 H THR A 14 3.435 0.281 1.971 1.00 0.00 H new ATOM 0 HA THR A 14 4.668 -2.047 3.054 1.00 0.00 H new ATOM 0 HB THR A 14 2.346 -1.731 1.109 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.552 -0.830 2.914 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.642 -3.956 1.901 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.233 -4.012 1.105 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.124 -4.072 2.880 1.00 0.00 H new ATOM 188 N PRO A 15 6.039 -3.034 1.216 1.00 0.00 N ATOM 189 CA PRO A 15 6.933 -3.572 0.179 1.00 0.00 C ATOM 190 C PRO A 15 6.208 -4.493 -0.798 1.00 0.00 C ATOM 191 O PRO A 15 6.525 -4.528 -1.987 1.00 0.00 O ATOM 192 CB PRO A 15 7.977 -4.364 0.977 1.00 0.00 C ATOM 193 CG PRO A 15 7.899 -3.815 2.355 1.00 0.00 C ATOM 194 CD PRO A 15 6.460 -3.451 2.561 1.00 0.00 C ATOM 0 HA PRO A 15 7.357 -2.778 -0.436 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.758 -5.432 0.964 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.975 -4.238 0.557 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.227 -4.551 3.090 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.544 -2.944 2.467 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.876 -4.297 2.925 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.345 -2.648 3.289 1.00 0.00 H new ATOM 202 N GLY A 16 5.237 -5.243 -0.290 1.00 0.00 N ATOM 203 CA GLY A 16 4.507 -6.179 -1.122 1.00 0.00 C ATOM 204 C GLY A 16 3.284 -5.557 -1.771 1.00 0.00 C ATOM 205 O GLY A 16 2.471 -6.254 -2.380 1.00 0.00 O ATOM 0 H GLY A 16 4.942 -5.219 0.686 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.170 -6.562 -1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.198 -7.032 -0.517 1.00 0.00 H new ATOM 209 N CYS A 17 3.143 -4.253 -1.624 1.00 0.00 N ATOM 210 CA CYS A 17 2.010 -3.535 -2.178 1.00 0.00 C ATOM 211 C CYS A 17 2.408 -2.815 -3.468 1.00 0.00 C ATOM 212 O CYS A 17 3.519 -2.997 -3.979 1.00 0.00 O ATOM 213 CB CYS A 17 1.507 -2.545 -1.135 1.00 0.00 C ATOM 214 SG CYS A 17 -0.221 -1.999 -1.314 1.00 0.00 S ATOM 0 H CYS A 17 3.806 -3.664 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 17 1.214 -4.236 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.624 -2.996 -0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.149 -1.665 -1.160 1.00 0.00 H new ATOM 219 N ASP A 18 1.480 -2.040 -4.015 1.00 0.00 N ATOM 220 CA ASP A 18 1.711 -1.335 -5.272 1.00 0.00 C ATOM 221 C ASP A 18 1.146 0.087 -5.225 1.00 0.00 C ATOM 222 O ASP A 18 1.584 0.965 -5.977 1.00 0.00 O ATOM 223 CB ASP A 18 1.087 -2.118 -6.433 1.00 0.00 C ATOM 224 CG ASP A 18 -0.344 -1.709 -6.736 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.186 -1.748 -5.818 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.638 -1.363 -7.899 1.00 0.00 O ATOM 0 H ASP A 18 0.558 -1.883 -3.608 1.00 0.00 H new ATOM 0 HA ASP A 18 2.787 -1.260 -5.427 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.695 -1.975 -7.326 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.111 -3.182 -6.198 1.00 0.00 H new ATOM 231 N GLY A 19 0.188 0.314 -4.335 1.00 0.00 N ATOM 232 CA GLY A 19 -0.399 1.634 -4.196 1.00 0.00 C ATOM 233 C GLY A 19 -1.826 1.707 -4.713 1.00 0.00 C ATOM 234 O GLY A 19 -2.505 2.715 -4.535 1.00 0.00 O ATOM 0 H GLY A 19 -0.194 -0.393 -3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.384 1.923 -3.145 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.214 2.357 -4.734 1.00 0.00 H new ATOM 238 N SER A 20 -2.298 0.641 -5.333 1.00 0.00 N ATOM 239 CA SER A 20 -3.654 0.608 -5.853 1.00 0.00 C ATOM 240 C SER A 20 -4.545 -0.272 -4.985 1.00 0.00 C ATOM 241 O SER A 20 -4.089 -1.264 -4.413 1.00 0.00 O ATOM 242 CB SER A 20 -3.652 0.092 -7.291 1.00 0.00 C ATOM 243 OG SER A 20 -2.480 0.504 -7.979 1.00 0.00 O ATOM 0 H SER A 20 -1.763 -0.213 -5.489 1.00 0.00 H new ATOM 0 HA SER A 20 -4.052 1.623 -5.838 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.714 -0.996 -7.290 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.534 0.461 -7.815 1.00 0.00 H new ATOM 0 HG SER A 20 -1.961 -0.284 -8.242 1.00 0.00 H new ATOM 249 N GLY A 21 -5.817 0.087 -4.905 1.00 0.00 N ATOM 250 CA GLY A 21 -6.764 -0.699 -4.144 1.00 0.00 C ATOM 251 C GLY A 21 -6.842 -0.279 -2.689 1.00 0.00 C ATOM 252 O GLY A 21 -6.193 0.679 -2.278 1.00 0.00 O ATOM 0 H GLY A 21 -6.211 0.913 -5.356 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.751 -0.608 -4.597 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.483 -1.751 -4.199 1.00 0.00 H new ATOM 256 N HIS A 22 -7.607 -1.035 -1.913 1.00 0.00 N ATOM 257 CA HIS A 22 -7.775 -0.817 -0.475 1.00 0.00 C ATOM 258 C HIS A 22 -8.286 -2.091 0.176 1.00 0.00 C ATOM 259 O HIS A 22 -8.992 -2.873 -0.458 1.00 0.00 O ATOM 260 CB HIS A 22 -8.769 0.318 -0.174 1.00 0.00 C ATOM 261 CG HIS A 22 -8.161 1.665 0.095 1.00 0.00 C ATOM 262 ND1 HIS A 22 -8.074 2.189 1.367 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.676 2.623 -0.731 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.570 3.403 1.311 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.314 3.692 0.053 1.00 0.00 N ATOM 0 H HIS A 22 -8.138 -1.831 -2.267 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.801 -0.537 -0.073 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.452 0.411 -1.018 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.368 0.031 0.691 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.357 1.709 2.221 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.590 2.559 -1.806 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.396 4.053 2.156 1.00 0.00 H new ATOM 274 N ILE A 23 -8.017 -2.248 1.464 1.00 0.00 N ATOM 275 CA ILE A 23 -8.536 -3.387 2.209 1.00 0.00 C ATOM 276 C ILE A 23 -10.047 -3.242 2.405 1.00 0.00 C ATOM 277 O ILE A 23 -10.781 -4.228 2.414 1.00 0.00 O ATOM 278 CB ILE A 23 -7.807 -3.552 3.573 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.953 -4.823 3.564 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.781 -3.582 4.748 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.627 -6.017 2.914 1.00 0.00 C ATOM 0 H ILE A 23 -7.446 -1.605 2.013 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.346 -4.291 1.630 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.164 -2.682 3.705 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.019 -4.617 3.041 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.693 -5.080 4.591 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.225 -3.699 5.678 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.345 -2.650 4.777 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.469 -4.419 4.629 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.957 -6.876 2.948 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.546 -6.252 3.450 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.862 -5.782 1.876 1.00 0.00 H new ATOM 293 N THR A 24 -10.504 -2.000 2.499 1.00 0.00 N ATOM 294 CA THR A 24 -11.920 -1.710 2.661 1.00 0.00 C ATOM 295 C THR A 24 -12.697 -1.992 1.369 1.00 0.00 C ATOM 296 O THR A 24 -13.898 -2.270 1.403 1.00 0.00 O ATOM 297 CB THR A 24 -12.135 -0.240 3.092 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.511 -0.004 3.409 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.704 0.720 1.998 1.00 0.00 C ATOM 0 H THR A 24 -9.908 -1.173 2.465 1.00 0.00 H new ATOM 0 HA THR A 24 -12.300 -2.367 3.443 1.00 0.00 H new ATOM 0 HB THR A 24 -11.523 -0.066 3.977 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.629 0.930 3.681 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.867 1.746 2.329 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.646 0.572 1.780 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.289 0.532 1.098 1.00 0.00 H new ATOM 307 N GLY A 25 -12.000 -1.943 0.236 1.00 0.00 N ATOM 308 CA GLY A 25 -12.640 -2.189 -1.043 1.00 0.00 C ATOM 309 C GLY A 25 -13.634 -1.100 -1.400 1.00 0.00 C ATOM 310 O GLY A 25 -14.733 -1.383 -1.877 1.00 0.00 O ATOM 0 H GLY A 25 -11.002 -1.737 0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.880 -2.256 -1.822 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.151 -3.151 -1.013 1.00 0.00 H new ATOM 314 N ASN A 26 -13.285 0.140 -1.080 1.00 0.00 N ATOM 315 CA ASN A 26 -14.196 1.262 -1.276 1.00 0.00 C ATOM 316 C ASN A 26 -13.524 2.418 -2.013 1.00 0.00 C ATOM 317 O ASN A 26 -14.166 3.419 -2.321 1.00 0.00 O ATOM 318 CB ASN A 26 -14.716 1.752 0.078 1.00 0.00 C ATOM 319 CG ASN A 26 -15.928 0.983 0.548 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.890 0.797 -0.198 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.885 0.519 1.784 1.00 0.00 N ATOM 0 H ASN A 26 -12.380 0.394 -0.684 1.00 0.00 H new ATOM 0 HA ASN A 26 -15.025 0.910 -1.889 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.923 1.663 0.821 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.968 2.810 0.005 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.669 -0.017 2.155 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.067 0.697 2.367 1.00 0.00 H new ATOM 328 N TYR A 27 -12.224 2.299 -2.265 1.00 0.00 N ATOM 329 CA TYR A 27 -11.478 3.356 -2.931 1.00 0.00 C ATOM 330 C TYR A 27 -10.835 2.818 -4.202 1.00 0.00 C ATOM 331 O TYR A 27 -10.999 1.645 -4.534 1.00 0.00 O ATOM 332 CB TYR A 27 -10.399 3.912 -2.002 1.00 0.00 C ATOM 333 CG TYR A 27 -10.919 4.483 -0.694 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.372 3.645 0.315 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.943 5.853 -0.464 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.846 4.150 1.509 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.415 6.370 0.732 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.864 5.511 1.717 1.00 0.00 C ATOM 339 OH TYR A 27 -12.334 6.010 2.914 1.00 0.00 O ATOM 0 H TYR A 27 -11.668 1.481 -2.017 1.00 0.00 H new ATOM 0 HA TYR A 27 -12.168 4.159 -3.190 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.687 3.118 -1.778 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.851 4.692 -2.530 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.353 2.576 0.163 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.588 6.526 -1.230 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.202 3.480 2.278 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.432 7.438 0.893 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.280 6.988 2.904 1.00 0.00 H new ATOM 349 N ALA A 28 -10.083 3.658 -4.892 1.00 0.00 N ATOM 350 CA ALA A 28 -9.417 3.243 -6.117 1.00 0.00 C ATOM 351 C ALA A 28 -7.931 2.995 -5.881 1.00 0.00 C ATOM 352 O ALA A 28 -7.386 1.975 -6.310 1.00 0.00 O ATOM 353 CB ALA A 28 -9.614 4.289 -7.205 1.00 0.00 C ATOM 0 H ALA A 28 -9.918 4.629 -4.627 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.866 2.305 -6.444 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.110 3.966 -8.116 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.679 4.412 -7.403 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.194 5.240 -6.876 1.00 0.00 H new ATOM 359 N SER A 29 -7.280 3.921 -5.190 1.00 0.00 N ATOM 360 CA SER A 29 -5.853 3.800 -4.916 1.00 0.00 C ATOM 361 C SER A 29 -5.472 4.538 -3.639 1.00 0.00 C ATOM 362 O SER A 29 -6.284 5.264 -3.066 1.00 0.00 O ATOM 363 CB SER A 29 -5.033 4.334 -6.095 1.00 0.00 C ATOM 364 OG SER A 29 -5.856 4.998 -7.045 1.00 0.00 O ATOM 0 H SER A 29 -7.715 4.762 -4.810 1.00 0.00 H new ATOM 0 HA SER A 29 -5.630 2.742 -4.778 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.272 5.022 -5.728 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.510 3.509 -6.579 1.00 0.00 H new ATOM 0 HG SER A 29 -5.302 5.328 -7.783 1.00 0.00 H new ATOM 370 N HIS A 30 -4.240 4.331 -3.198 1.00 0.00 N ATOM 371 CA HIS A 30 -3.723 4.960 -1.992 1.00 0.00 C ATOM 372 C HIS A 30 -2.224 5.233 -2.159 1.00 0.00 C ATOM 373 O HIS A 30 -1.679 5.040 -3.245 1.00 0.00 O ATOM 374 CB HIS A 30 -3.970 4.051 -0.780 1.00 0.00 C ATOM 375 CG HIS A 30 -3.287 2.720 -0.876 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.805 1.620 -1.543 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.072 2.340 -0.421 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.893 0.636 -1.477 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.843 1.039 -0.811 1.00 0.00 N ATOM 0 H HIS A 30 -3.570 3.721 -3.667 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.239 5.906 -1.826 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.628 4.561 0.121 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.043 3.892 -0.669 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.715 1.568 -2.001 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.394 2.954 0.153 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.010 -0.346 -1.911 1.00 0.00 H new ATOM 387 N ARG A 31 -1.549 5.614 -1.078 1.00 0.00 N ATOM 388 CA ARG A 31 -0.106 5.836 -1.120 1.00 0.00 C ATOM 389 C ARG A 31 0.503 5.759 0.274 1.00 0.00 C ATOM 390 O ARG A 31 1.688 6.029 0.465 1.00 0.00 O ATOM 391 CB ARG A 31 0.215 7.190 -1.751 1.00 0.00 C ATOM 392 CG ARG A 31 1.138 7.083 -2.952 1.00 0.00 C ATOM 393 CD ARG A 31 2.528 7.624 -2.652 1.00 0.00 C ATOM 394 NE ARG A 31 3.230 8.036 -3.869 1.00 0.00 N ATOM 395 CZ ARG A 31 4.557 7.998 -4.022 1.00 0.00 C ATOM 396 NH1 ARG A 31 5.332 7.532 -3.052 1.00 0.00 N ATOM 397 NH2 ARG A 31 5.101 8.419 -5.157 1.00 0.00 N ATOM 0 H ARG A 31 -1.976 5.775 -0.166 1.00 0.00 H new ATOM 0 HA ARG A 31 0.330 5.047 -1.733 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.714 7.672 -2.056 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.676 7.833 -1.002 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.213 6.040 -3.260 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.708 7.632 -3.790 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.448 8.474 -1.974 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.111 6.860 -2.138 1.00 0.00 H new ATOM 0 HE ARG A 31 2.670 8.374 -4.651 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.916 7.200 -2.182 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.344 7.506 -3.176 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.507 8.770 -5.908 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.113 8.392 -5.278 1.00 0.00 H new ATOM 411 N SER A 32 -0.300 5.339 1.236 1.00 0.00 N ATOM 412 CA SER A 32 0.169 5.165 2.600 1.00 0.00 C ATOM 413 C SER A 32 -0.328 3.836 3.165 1.00 0.00 C ATOM 414 O SER A 32 -1.161 3.167 2.549 1.00 0.00 O ATOM 415 CB SER A 32 -0.306 6.326 3.477 1.00 0.00 C ATOM 416 OG SER A 32 -0.841 7.380 2.692 1.00 0.00 O ATOM 0 H SER A 32 -1.284 5.111 1.097 1.00 0.00 H new ATOM 0 HA SER A 32 1.259 5.156 2.595 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.063 5.970 4.176 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.527 6.700 4.072 1.00 0.00 H new ATOM 0 HG SER A 32 -1.138 8.107 3.279 1.00 0.00 H new ATOM 422 N LEU A 33 0.173 3.465 4.341 1.00 0.00 N ATOM 423 CA LEU A 33 -0.163 2.194 4.964 1.00 0.00 C ATOM 424 C LEU A 33 -1.544 2.216 5.604 1.00 0.00 C ATOM 425 O LEU A 33 -1.903 1.309 6.350 1.00 0.00 O ATOM 426 CB LEU A 33 0.872 1.859 6.034 1.00 0.00 C ATOM 427 CG LEU A 33 1.775 0.682 5.701 1.00 0.00 C ATOM 428 CD1 LEU A 33 3.072 0.769 6.485 1.00 0.00 C ATOM 429 CD2 LEU A 33 1.063 -0.628 5.987 1.00 0.00 C ATOM 0 H LEU A 33 0.820 4.036 4.884 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.165 1.437 4.179 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.493 2.738 6.207 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.352 1.647 6.969 1.00 0.00 H new ATOM 0 HG LEU A 33 2.015 0.718 4.638 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.706 -0.081 6.234 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.589 1.695 6.232 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.853 0.756 7.553 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.722 -1.461 5.744 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.795 -0.674 7.043 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.160 -0.691 5.380 1.00 0.00 H new ATOM 441 N SER A 34 -2.312 3.250 5.319 1.00 0.00 N ATOM 442 CA SER A 34 -3.651 3.371 5.856 1.00 0.00 C ATOM 443 C SER A 34 -4.655 2.637 4.969 1.00 0.00 C ATOM 444 O SER A 34 -5.809 2.442 5.352 1.00 0.00 O ATOM 445 CB SER A 34 -4.026 4.848 5.964 1.00 0.00 C ATOM 446 OG SER A 34 -2.929 5.677 5.599 1.00 0.00 O ATOM 0 H SER A 34 -2.028 4.022 4.715 1.00 0.00 H new ATOM 0 HA SER A 34 -3.676 2.918 6.847 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.878 5.059 5.318 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.336 5.075 6.984 1.00 0.00 H new ATOM 0 HG SER A 34 -3.191 6.618 5.674 1.00 0.00 H new ATOM 452 N GLY A 35 -4.228 2.274 3.763 1.00 0.00 N ATOM 453 CA GLY A 35 -5.134 1.634 2.835 1.00 0.00 C ATOM 454 C GLY A 35 -4.501 0.500 2.062 1.00 0.00 C ATOM 455 O GLY A 35 -5.077 0.031 1.081 1.00 0.00 O ATOM 0 H GLY A 35 -3.278 2.411 3.417 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.995 1.253 3.384 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.508 2.379 2.132 1.00 0.00 H new ATOM 459 N CYS A 36 -3.338 0.041 2.516 1.00 0.00 N ATOM 460 CA CYS A 36 -2.649 -1.071 1.878 1.00 0.00 C ATOM 461 C CYS A 36 -3.442 -2.373 2.040 1.00 0.00 C ATOM 462 O CYS A 36 -3.560 -2.901 3.148 1.00 0.00 O ATOM 463 CB CYS A 36 -1.252 -1.244 2.485 1.00 0.00 C ATOM 464 SG CYS A 36 -0.017 -0.036 1.907 1.00 0.00 S ATOM 0 H CYS A 36 -2.853 0.426 3.327 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.559 -0.847 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.331 -1.172 3.570 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.893 -2.248 2.257 1.00 0.00 H new ATOM 469 N PRO A 37 -3.976 -2.919 0.936 1.00 0.00 N ATOM 470 CA PRO A 37 -4.720 -4.180 0.958 1.00 0.00 C ATOM 471 C PRO A 37 -3.788 -5.382 1.076 1.00 0.00 C ATOM 472 O PRO A 37 -4.228 -6.508 1.315 1.00 0.00 O ATOM 473 CB PRO A 37 -5.443 -4.183 -0.385 1.00 0.00 C ATOM 474 CG PRO A 37 -4.576 -3.376 -1.287 1.00 0.00 C ATOM 475 CD PRO A 37 -3.894 -2.349 -0.422 1.00 0.00 C ATOM 0 HA PRO A 37 -5.393 -4.254 1.812 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.571 -5.197 -0.763 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.438 -3.747 -0.299 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.843 -4.008 -1.788 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.168 -2.895 -2.066 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.860 -2.192 -0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.394 -1.382 -0.480 1.00 0.00 H new ATOM 483 N ARG A 38 -2.495 -5.123 0.942 1.00 0.00 N ATOM 484 CA ARG A 38 -1.485 -6.161 1.069 1.00 0.00 C ATOM 485 C ARG A 38 -0.564 -5.858 2.242 1.00 0.00 C ATOM 486 O ARG A 38 0.536 -6.408 2.339 1.00 0.00 O ATOM 487 CB ARG A 38 -0.674 -6.280 -0.222 1.00 0.00 C ATOM 488 CG ARG A 38 -1.475 -6.825 -1.390 1.00 0.00 C ATOM 489 CD ARG A 38 -1.318 -5.951 -2.618 1.00 0.00 C ATOM 490 NE ARG A 38 -2.606 -5.558 -3.191 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.772 -4.485 -3.961 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.741 -3.686 -4.195 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.964 -4.203 -4.478 1.00 0.00 N ATOM 0 H ARG A 38 -2.120 -4.195 0.744 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.987 -7.111 1.252 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.281 -5.298 -0.487 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.183 -6.929 -0.045 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.147 -7.839 -1.618 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.528 -6.885 -1.116 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.753 -5.057 -2.355 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.737 -6.486 -3.369 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.421 -6.138 -2.989 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.830 -3.896 -3.786 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.858 -2.861 -4.784 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.760 -4.811 -4.286 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.082 -3.379 -5.067 1.00 0.00 H new ATOM 507 N ALA A 39 -1.036 -5.002 3.145 1.00 0.00 N ATOM 508 CA ALA A 39 -0.280 -4.647 4.339 1.00 0.00 C ATOM 509 C ALA A 39 0.007 -5.883 5.176 1.00 0.00 C ATOM 510 O ALA A 39 -0.917 -6.507 5.705 1.00 0.00 O ATOM 511 CB ALA A 39 -1.035 -3.617 5.162 1.00 0.00 C ATOM 0 H ALA A 39 -1.943 -4.541 3.070 1.00 0.00 H new ATOM 0 HA ALA A 39 0.669 -4.212 4.026 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.455 -3.364 6.050 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.194 -2.719 4.565 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.999 -4.027 5.463 1.00 0.00 H new ATOM 517 N LYS A 40 1.278 -6.271 5.211 1.00 0.00 N ATOM 518 CA LYS A 40 1.725 -7.483 5.896 1.00 0.00 C ATOM 519 C LYS A 40 0.922 -8.701 5.448 1.00 0.00 C ATOM 520 O LYS A 40 0.623 -9.585 6.248 1.00 0.00 O ATOM 521 CB LYS A 40 1.633 -7.319 7.414 1.00 0.00 C ATOM 522 CG LYS A 40 2.983 -7.096 8.075 1.00 0.00 C ATOM 523 CD LYS A 40 3.284 -5.615 8.233 1.00 0.00 C ATOM 524 CE LYS A 40 2.964 -5.123 9.632 1.00 0.00 C ATOM 525 NZ LYS A 40 1.549 -4.690 9.758 1.00 0.00 N ATOM 0 H LYS A 40 2.033 -5.751 4.763 1.00 0.00 H new ATOM 0 HA LYS A 40 2.769 -7.644 5.626 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.980 -6.477 7.643 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.169 -8.208 7.841 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.995 -7.578 9.053 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.764 -7.566 7.478 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.336 -5.432 8.015 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.704 -5.046 7.506 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.166 -5.917 10.351 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.622 -4.291 9.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.385 -4.314 10.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.349 -3.950 9.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.921 -5.503 9.593 1.00 0.00 H new ATOM 539 N LYS A 41 0.554 -8.719 4.167 1.00 0.00 N ATOM 540 CA LYS A 41 -0.238 -9.806 3.598 1.00 0.00 C ATOM 541 C LYS A 41 0.472 -11.140 3.779 1.00 0.00 C ATOM 542 O LYS A 41 1.474 -11.411 3.110 1.00 0.00 O ATOM 543 CB LYS A 41 -0.499 -9.554 2.110 1.00 0.00 C ATOM 544 CG LYS A 41 -1.884 -9.971 1.652 1.00 0.00 C ATOM 545 CD LYS A 41 -1.872 -11.356 1.024 1.00 0.00 C ATOM 546 CE LYS A 41 -1.447 -11.306 -0.433 1.00 0.00 C ATOM 547 NZ LYS A 41 -0.487 -12.391 -0.769 1.00 0.00 N ATOM 0 H LYS A 41 0.795 -7.986 3.500 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.192 -9.843 4.125 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.362 -8.493 1.901 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.245 -10.093 1.524 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.567 -9.962 2.501 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.263 -9.247 0.931 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.192 -12.002 1.580 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.865 -11.799 1.099 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.327 -11.390 -1.071 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.991 -10.339 -0.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.222 -12.322 -1.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.364 -12.297 -0.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.931 -13.315 -0.591 1.00 0.00 H new ATOM 561 N SER A 42 -0.004 -11.928 4.742 1.00 0.00 N ATOM 562 CA SER A 42 0.610 -13.206 5.086 1.00 0.00 C ATOM 563 C SER A 42 2.072 -13.014 5.490 1.00 0.00 C ATOM 564 O SER A 42 2.920 -13.864 5.219 1.00 0.00 O ATOM 565 CB SER A 42 0.504 -14.183 3.910 1.00 0.00 C ATOM 566 OG SER A 42 -0.716 -14.002 3.202 1.00 0.00 O ATOM 0 H SER A 42 -0.824 -11.698 5.303 1.00 0.00 H new ATOM 0 HA SER A 42 0.073 -13.625 5.937 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.346 -14.035 3.234 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.566 -15.207 4.277 1.00 0.00 H new ATOM 0 HG SER A 42 -0.758 -14.636 2.456 1.00 0.00 H new ATOM 572 N GLY A 43 2.366 -11.860 6.079 1.00 0.00 N ATOM 573 CA GLY A 43 3.730 -11.540 6.442 1.00 0.00 C ATOM 574 C GLY A 43 4.532 -11.044 5.252 1.00 0.00 C ATOM 575 O GLY A 43 4.632 -11.726 4.234 1.00 0.00 O ATOM 0 H GLY A 43 1.681 -11.141 6.311 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.729 -10.778 7.222 1.00 0.00 H new ATOM 0 HA3 GLY A 43 4.211 -12.424 6.861 1.00 0.00 H new ATOM 579 N LEU A 44 5.052 -9.827 5.351 1.00 0.00 N ATOM 580 CA LEU A 44 5.794 -9.223 4.256 1.00 0.00 C ATOM 581 C LEU A 44 7.106 -9.951 4.001 1.00 0.00 C ATOM 582 O LEU A 44 7.624 -9.940 2.883 1.00 0.00 O ATOM 583 CB LEU A 44 6.072 -7.758 4.572 1.00 0.00 C ATOM 584 CG LEU A 44 4.838 -6.868 4.616 1.00 0.00 C ATOM 585 CD1 LEU A 44 5.172 -5.547 5.276 1.00 0.00 C ATOM 586 CD2 LEU A 44 4.283 -6.656 3.221 1.00 0.00 C ATOM 0 H LEU A 44 4.972 -9.239 6.181 1.00 0.00 H new ATOM 0 HA LEU A 44 5.186 -9.300 3.354 1.00 0.00 H new ATOM 0 HB2 LEU A 44 6.580 -7.699 5.535 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.760 -7.364 3.824 1.00 0.00 H new ATOM 0 HG LEU A 44 4.069 -7.362 5.209 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.282 -4.918 5.302 1.00 0.00 H new ATOM 0 HD12 LEU A 44 5.520 -5.726 6.293 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.955 -5.044 4.708 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.401 -6.017 3.273 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.039 -6.180 2.597 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.009 -7.618 2.788 1.00 0.00 H new ATOM 598 N ARG A 45 7.650 -10.563 5.041 1.00 0.00 N ATOM 599 CA ARG A 45 8.929 -11.249 4.941 1.00 0.00 C ATOM 600 C ARG A 45 8.738 -12.736 4.646 1.00 0.00 C ATOM 601 O ARG A 45 9.688 -13.518 4.693 1.00 0.00 O ATOM 602 CB ARG A 45 9.717 -11.064 6.238 1.00 0.00 C ATOM 603 CG ARG A 45 11.222 -11.222 6.075 1.00 0.00 C ATOM 604 CD ARG A 45 11.909 -11.418 7.417 1.00 0.00 C ATOM 605 NE ARG A 45 11.136 -12.279 8.312 1.00 0.00 N ATOM 606 CZ ARG A 45 10.619 -11.883 9.473 1.00 0.00 C ATOM 607 NH1 ARG A 45 10.804 -10.637 9.900 1.00 0.00 N ATOM 608 NH2 ARG A 45 9.918 -12.739 10.206 1.00 0.00 N ATOM 0 H ARG A 45 7.224 -10.599 5.967 1.00 0.00 H new ATOM 0 HA ARG A 45 9.488 -10.814 4.113 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.507 -10.073 6.640 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.363 -11.788 6.972 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.432 -12.075 5.429 1.00 0.00 H new ATOM 0 HG3 ARG A 45 11.630 -10.340 5.581 1.00 0.00 H new ATOM 0 HD2 ARG A 45 12.895 -11.854 7.258 1.00 0.00 H new ATOM 0 HD3 ARG A 45 12.062 -10.448 7.890 1.00 0.00 H new ATOM 0 HE ARG A 45 10.983 -13.247 8.028 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.344 -9.980 9.337 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.406 -10.339 10.790 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.778 -13.695 9.879 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.520 -12.441 11.096 1.00 0.00 H new ATOM 622 N VAL A 46 7.519 -13.121 4.308 1.00 0.00 N ATOM 623 CA VAL A 46 7.233 -14.503 3.961 1.00 0.00 C ATOM 624 C VAL A 46 6.782 -14.596 2.508 1.00 0.00 C ATOM 625 O VAL A 46 6.174 -13.622 2.015 1.00 0.00 O ATOM 626 CB VAL A 46 6.153 -15.126 4.873 1.00 0.00 C ATOM 627 CG1 VAL A 46 6.361 -16.628 4.994 1.00 0.00 C ATOM 628 CG2 VAL A 46 6.158 -14.477 6.250 1.00 0.00 C ATOM 629 OXT VAL A 46 7.056 -15.626 1.859 1.00 0.00 O ATOM 0 H VAL A 46 6.713 -12.498 4.266 1.00 0.00 H new ATOM 0 HA VAL A 46 8.156 -15.065 4.104 1.00 0.00 H new ATOM 0 HB VAL A 46 5.180 -14.943 4.417 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.592 -17.051 5.640 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.297 -17.085 4.006 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.344 -16.826 5.422 1.00 0.00 H new ATOM 0 HG21 VAL A 46 5.388 -14.935 6.871 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.133 -14.620 6.716 1.00 0.00 H new ATOM 0 HG23 VAL A 46 5.957 -13.410 6.150 1.00 0.00 H new TER 639 VAL A 46 HETATM 640 ZN ZN A 47 -0.212 0.087 -0.387 1.00 0.00 ZN