USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 416 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 48 GLN : amide:sc= -3.21! C(o=-5.6!,f=-21!) USER MOD Set 1.2: A 49 LYS NZ :NH3+ -147:sc= -2.35! (180deg=-4.75!) USER MOD Set 2.1: A 27 THR OG1 : rot 139:sc= 0.188 USER MOD Set 2.2: A 29 SER OG : rot 180:sc= 0.578 USER MOD Set 3.1: A 9 LYS NZ :NH3+ -173:sc= -1.68! (180deg=-2.59) USER MOD Set 3.2: A 41 ASN : amide:sc= -0.53 K(o=-2.2,f=-16!) USER MOD Single : A 6 LYS NZ :NH3+ -113:sc= -2.1! (180deg=-3.67!) USER MOD Single : A 13 THR OG1 : rot 110:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -141:sc= -4.6! (180deg=-8.25!) USER MOD Single : A 22 TYR OH : rot -93:sc= 0.613 USER MOD Single : A 23 TYR OH : rot 44:sc= 1.34 USER MOD Single : A 26 ASN : amide:sc= -0.0599 K(o=-0.06,f=-1.4) USER MOD Single : A 28 LYS NZ :NH3+ 143:sc= -4.42! (180deg=-7.81!) USER MOD Single : A 35 TYR OH : rot 133:sc= -0.25 USER MOD Single : A 43 ASN : amide:sc= -2.07 K(o=-2.1,f=-9.1!) USER MOD Single : A 44 LYS NZ :NH3+ -130:sc= 0.0994 (180deg=-6.08!) USER MOD Single : A 47 SER OG : rot 180:sc= -0.519 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 -5.550 -11.969 -0.440 1.00 0.00 N ATOM 33 CA ASP A 3 -4.757 -11.553 -1.650 1.00 0.00 C ATOM 34 C ASP A 3 -4.983 -10.114 -2.268 1.00 0.00 C ATOM 35 O ASP A 3 -5.436 -9.843 -3.365 1.00 0.00 O ATOM 36 CB ASP A 3 -5.035 -12.747 -2.601 1.00 0.00 C ATOM 37 CG ASP A 3 -4.008 -12.872 -3.687 1.00 0.00 C ATOM 38 OD1 ASP A 3 -3.355 -11.910 -4.042 1.00 0.00 O ATOM 39 OD2 ASP A 3 -3.912 -13.983 -4.158 1.00 0.00 O ATOM 0 HA ASP A 3 -3.709 -11.384 -1.403 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -5.060 -13.670 -2.022 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.021 -12.627 -3.051 1.00 0.00 H new ATOM 44 N ILE A 4 -4.585 -9.212 -1.430 1.00 0.00 N ATOM 45 CA ILE A 4 -4.623 -7.726 -1.635 1.00 0.00 C ATOM 46 C ILE A 4 -3.974 -7.242 -2.950 1.00 0.00 C ATOM 47 O ILE A 4 -4.016 -6.093 -3.357 1.00 0.00 O ATOM 48 CB ILE A 4 -3.949 -7.122 -0.372 1.00 0.00 C ATOM 49 CG1 ILE A 4 -2.448 -7.527 -0.239 1.00 0.00 C ATOM 50 CG2 ILE A 4 -4.679 -7.626 0.902 1.00 0.00 C ATOM 51 CD1 ILE A 4 -1.534 -6.595 -1.067 1.00 0.00 C ATOM 0 H ILE A 4 -4.196 -9.464 -0.521 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.653 -7.388 -1.750 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.014 -6.039 -0.476 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.152 -7.491 0.809 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.317 -8.557 -0.572 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -4.204 -7.201 1.786 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.724 -7.318 0.868 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.622 -8.714 0.948 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.496 -6.906 -0.951 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.814 -6.651 -2.119 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.647 -5.569 -0.716 1.00 0.00 H new ATOM 63 N CYS A 5 -3.363 -8.168 -3.619 1.00 0.00 N ATOM 64 CA CYS A 5 -2.683 -7.860 -4.909 1.00 0.00 C ATOM 65 C CYS A 5 -3.547 -8.142 -6.152 1.00 0.00 C ATOM 66 O CYS A 5 -3.126 -7.964 -7.276 1.00 0.00 O ATOM 67 CB CYS A 5 -1.386 -8.654 -4.838 1.00 0.00 C ATOM 68 SG CYS A 5 -0.205 -7.860 -3.724 1.00 0.00 S ATOM 0 H CYS A 5 -3.302 -9.143 -3.326 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.490 -6.794 -5.032 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.593 -9.667 -4.493 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.952 -8.739 -5.834 1.00 0.00 H new ATOM 73 N LYS A 6 -4.749 -8.586 -5.915 1.00 0.00 N ATOM 74 CA LYS A 6 -5.709 -8.881 -7.031 1.00 0.00 C ATOM 75 C LYS A 6 -6.900 -7.888 -6.922 1.00 0.00 C ATOM 76 O LYS A 6 -8.013 -8.140 -7.336 1.00 0.00 O ATOM 77 CB LYS A 6 -6.122 -10.362 -6.870 1.00 0.00 C ATOM 78 CG LYS A 6 -4.874 -11.244 -7.114 1.00 0.00 C ATOM 79 CD LYS A 6 -5.263 -12.725 -6.789 1.00 0.00 C ATOM 80 CE LYS A 6 -4.123 -13.730 -7.040 1.00 0.00 C ATOM 81 NZ LYS A 6 -2.914 -13.186 -6.355 1.00 0.00 N ATOM 0 H LYS A 6 -5.119 -8.762 -4.981 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.282 -8.748 -8.025 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.522 -10.538 -5.871 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.910 -10.615 -7.579 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.540 -11.155 -8.148 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.047 -10.919 -6.482 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.571 -12.791 -5.745 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.125 -13.007 -7.394 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.381 -14.714 -6.647 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.941 -13.851 -8.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.204 -12.918 -7.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.178 -12.349 -5.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.516 -13.911 -5.725 1.00 0.00 H new ATOM 95 N LEU A 7 -6.577 -6.763 -6.345 1.00 0.00 N ATOM 96 CA LEU A 7 -7.517 -5.642 -6.121 1.00 0.00 C ATOM 97 C LEU A 7 -7.230 -4.479 -7.124 1.00 0.00 C ATOM 98 O LEU A 7 -6.196 -4.446 -7.767 1.00 0.00 O ATOM 99 CB LEU A 7 -7.342 -5.117 -4.672 1.00 0.00 C ATOM 100 CG LEU A 7 -7.437 -6.212 -3.606 1.00 0.00 C ATOM 101 CD1 LEU A 7 -7.299 -5.515 -2.246 1.00 0.00 C ATOM 102 CD2 LEU A 7 -8.815 -6.876 -3.642 1.00 0.00 C ATOM 0 H LEU A 7 -5.636 -6.572 -6.001 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.536 -5.998 -6.275 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.374 -4.623 -4.588 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.103 -4.362 -4.474 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.669 -6.966 -3.777 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.360 -6.256 -1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.337 -5.006 -2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.102 -4.787 -2.127 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.865 -7.652 -2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.584 -6.128 -3.451 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.978 -7.322 -4.623 1.00 0.00 H new ATOM 114 N PRO A 8 -8.148 -3.552 -7.235 1.00 0.00 N ATOM 115 CA PRO A 8 -7.823 -2.165 -7.684 1.00 0.00 C ATOM 116 C PRO A 8 -7.136 -1.325 -6.574 1.00 0.00 C ATOM 117 O PRO A 8 -7.010 -1.717 -5.428 1.00 0.00 O ATOM 118 CB PRO A 8 -9.190 -1.641 -8.122 1.00 0.00 C ATOM 119 CG PRO A 8 -10.100 -2.275 -7.028 1.00 0.00 C ATOM 120 CD PRO A 8 -9.601 -3.734 -6.957 1.00 0.00 C ATOM 0 HA PRO A 8 -7.086 -2.116 -8.486 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.237 -0.552 -8.120 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.458 -1.970 -9.126 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.993 -1.766 -6.070 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.154 -2.223 -7.301 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.781 -4.184 -5.981 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.085 -4.372 -7.696 1.00 0.00 H new ATOM 128 N LYS A 9 -6.704 -0.160 -6.963 1.00 0.00 N ATOM 129 CA LYS A 9 -6.024 0.735 -5.972 1.00 0.00 C ATOM 130 C LYS A 9 -6.884 1.810 -5.267 1.00 0.00 C ATOM 131 O LYS A 9 -8.094 1.818 -5.350 1.00 0.00 O ATOM 132 CB LYS A 9 -4.799 1.410 -6.694 1.00 0.00 C ATOM 133 CG LYS A 9 -3.498 0.921 -6.007 1.00 0.00 C ATOM 134 CD LYS A 9 -3.550 1.194 -4.459 1.00 0.00 C ATOM 135 CE LYS A 9 -2.691 0.253 -3.672 1.00 0.00 C ATOM 136 NZ LYS A 9 -3.312 0.201 -2.313 1.00 0.00 N ATOM 0 H LYS A 9 -6.787 0.213 -7.909 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.737 0.082 -5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.791 1.148 -7.752 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.875 2.496 -6.635 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.364 -0.145 -6.189 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.638 1.430 -6.442 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.231 2.218 -4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.581 1.111 -4.115 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.665 -0.735 -4.132 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.662 0.608 -3.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.700 -0.344 -1.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.425 1.167 -1.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.244 -0.257 -2.374 1.00 0.00 H new ATOM 150 N ASP A 10 -6.167 2.674 -4.607 1.00 0.00 N ATOM 151 CA ASP A 10 -6.736 3.804 -3.827 1.00 0.00 C ATOM 152 C ASP A 10 -6.404 5.175 -4.534 1.00 0.00 C ATOM 153 O ASP A 10 -5.262 5.406 -4.880 1.00 0.00 O ATOM 154 CB ASP A 10 -6.093 3.721 -2.359 1.00 0.00 C ATOM 155 CG ASP A 10 -5.490 2.392 -1.942 1.00 0.00 C ATOM 156 OD1 ASP A 10 -5.989 1.344 -2.271 1.00 0.00 O ATOM 157 OD2 ASP A 10 -4.485 2.396 -1.253 1.00 0.00 O ATOM 0 H ASP A 10 -5.148 2.637 -4.577 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.822 3.742 -3.763 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.316 4.482 -2.286 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.865 3.984 -1.636 1.00 0.00 H new ATOM 162 N GLU A 11 -7.359 6.033 -4.745 1.00 0.00 N ATOM 163 CA GLU A 11 -7.105 7.367 -5.402 1.00 0.00 C ATOM 164 C GLU A 11 -7.670 8.564 -4.576 1.00 0.00 C ATOM 165 O GLU A 11 -6.918 9.267 -3.936 1.00 0.00 O ATOM 166 CB GLU A 11 -7.744 7.293 -6.881 1.00 0.00 C ATOM 167 CG GLU A 11 -8.958 6.276 -6.975 1.00 0.00 C ATOM 168 CD GLU A 11 -10.122 6.654 -6.087 1.00 0.00 C ATOM 169 OE1 GLU A 11 -10.068 6.279 -4.932 1.00 0.00 O ATOM 170 OE2 GLU A 11 -10.986 7.321 -6.610 1.00 0.00 O ATOM 0 H GLU A 11 -8.333 5.872 -4.487 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.033 7.556 -5.457 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.084 8.286 -7.175 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.972 6.997 -7.591 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -9.300 6.223 -8.009 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -8.611 5.279 -6.703 1.00 0.00 H new ATOM 177 N GLY A 12 -8.948 8.810 -4.550 1.00 0.00 N ATOM 178 CA GLY A 12 -9.507 9.964 -3.753 1.00 0.00 C ATOM 179 C GLY A 12 -9.953 9.501 -2.374 1.00 0.00 C ATOM 180 O GLY A 12 -11.111 9.572 -2.025 1.00 0.00 O ATOM 0 H GLY A 12 -9.647 8.260 -5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.751 10.743 -3.653 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.351 10.404 -4.284 1.00 0.00 H new ATOM 184 N THR A 13 -9.012 9.039 -1.594 1.00 0.00 N ATOM 185 CA THR A 13 -9.380 8.553 -0.200 1.00 0.00 C ATOM 186 C THR A 13 -9.682 9.766 0.687 1.00 0.00 C ATOM 187 O THR A 13 -10.569 9.722 1.512 1.00 0.00 O ATOM 188 CB THR A 13 -8.203 7.707 0.405 1.00 0.00 C ATOM 189 OG1 THR A 13 -8.659 7.213 1.657 1.00 0.00 O ATOM 190 CG2 THR A 13 -7.038 8.519 0.910 1.00 0.00 C ATOM 0 H THR A 13 -8.024 8.971 -1.839 1.00 0.00 H new ATOM 0 HA THR A 13 -10.263 7.917 -0.253 1.00 0.00 H new ATOM 0 HB THR A 13 -7.920 7.012 -0.386 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.797 6.245 1.596 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.275 7.851 1.309 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.618 9.101 0.090 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.378 9.193 1.697 1.00 0.00 H new ATOM 198 N CYS A 14 -8.901 10.787 0.478 1.00 0.00 N ATOM 199 CA CYS A 14 -9.002 12.099 1.202 1.00 0.00 C ATOM 200 C CYS A 14 -8.520 13.242 0.270 1.00 0.00 C ATOM 201 O CYS A 14 -8.466 13.075 -0.932 1.00 0.00 O ATOM 202 CB CYS A 14 -8.156 12.008 2.502 1.00 0.00 C ATOM 203 SG CYS A 14 -9.115 11.607 3.979 1.00 0.00 S ATOM 0 H CYS A 14 -8.147 10.768 -0.209 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.034 12.318 1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.383 11.252 2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.647 12.959 2.659 1.00 0.00 H new ATOM 208 N ARG A 15 -8.184 14.383 0.806 1.00 0.00 N ATOM 209 CA ARG A 15 -7.707 15.521 -0.064 1.00 0.00 C ATOM 210 C ARG A 15 -6.193 15.796 0.206 1.00 0.00 C ATOM 211 O ARG A 15 -5.680 16.882 0.030 1.00 0.00 O ATOM 212 CB ARG A 15 -8.628 16.743 0.271 1.00 0.00 C ATOM 213 CG ARG A 15 -8.276 17.944 -0.662 1.00 0.00 C ATOM 214 CD ARG A 15 -9.178 19.134 -0.375 1.00 0.00 C ATOM 215 NE ARG A 15 -8.494 20.284 -1.074 1.00 0.00 N ATOM 216 CZ ARG A 15 -9.027 20.932 -2.015 1.00 0.00 C ATOM 217 NH1 ARG A 15 -8.889 20.466 -3.167 1.00 0.00 N ATOM 218 NH2 ARG A 15 -9.645 21.983 -1.730 1.00 0.00 N ATOM 0 H ARG A 15 -8.215 14.586 1.805 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.779 15.297 -1.128 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.675 16.467 0.144 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.499 17.032 1.314 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.234 18.229 -0.518 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.383 17.644 -1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.185 18.974 -0.760 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.271 19.316 0.696 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.557 20.549 -0.771 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.366 19.602 -3.308 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -9.300 20.950 -3.965 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.706 22.292 -0.760 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.088 22.530 -2.468 1.00 0.00 H new ATOM 232 N ASP A 16 -5.531 14.760 0.620 1.00 0.00 N ATOM 233 CA ASP A 16 -4.069 14.791 0.942 1.00 0.00 C ATOM 234 C ASP A 16 -3.178 13.964 -0.036 1.00 0.00 C ATOM 235 O ASP A 16 -2.058 13.601 0.255 1.00 0.00 O ATOM 236 CB ASP A 16 -4.011 14.287 2.437 1.00 0.00 C ATOM 237 CG ASP A 16 -4.591 12.885 2.619 1.00 0.00 C ATOM 238 OD1 ASP A 16 -5.221 12.384 1.709 1.00 0.00 O ATOM 239 OD2 ASP A 16 -4.397 12.324 3.676 1.00 0.00 O ATOM 0 H ASP A 16 -5.960 13.845 0.757 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.646 15.788 0.822 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.975 14.292 2.776 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -4.557 14.985 3.071 1.00 0.00 H new ATOM 244 N PHE A 17 -3.707 13.701 -1.194 1.00 0.00 N ATOM 245 CA PHE A 17 -3.006 12.906 -2.268 1.00 0.00 C ATOM 246 C PHE A 17 -1.466 12.760 -2.254 1.00 0.00 C ATOM 247 O PHE A 17 -0.758 13.574 -2.810 1.00 0.00 O ATOM 248 CB PHE A 17 -3.373 13.453 -3.661 1.00 0.00 C ATOM 249 CG PHE A 17 -4.864 13.270 -3.944 1.00 0.00 C ATOM 250 CD1 PHE A 17 -5.807 14.140 -3.444 1.00 0.00 C ATOM 251 CD2 PHE A 17 -5.275 12.203 -4.715 1.00 0.00 C ATOM 252 CE1 PHE A 17 -7.146 13.942 -3.716 1.00 0.00 C ATOM 253 CE2 PHE A 17 -6.610 12.005 -4.987 1.00 0.00 C ATOM 254 CZ PHE A 17 -7.547 12.876 -4.487 1.00 0.00 C ATOM 0 H PHE A 17 -4.640 14.015 -1.463 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.377 11.908 -2.036 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.115 14.510 -3.720 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.788 12.939 -4.424 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -5.499 14.979 -2.838 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.542 11.515 -5.110 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.882 14.627 -3.322 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.920 11.166 -5.593 1.00 0.00 H new ATOM 0 HZ PHE A 17 -8.595 12.724 -4.699 1.00 0.00 H new ATOM 264 N ILE A 18 -0.963 11.737 -1.630 1.00 0.00 N ATOM 265 CA ILE A 18 0.534 11.546 -1.606 1.00 0.00 C ATOM 266 C ILE A 18 0.773 10.441 -2.668 1.00 0.00 C ATOM 267 O ILE A 18 -0.156 9.712 -2.986 1.00 0.00 O ATOM 268 CB ILE A 18 0.994 11.102 -0.144 1.00 0.00 C ATOM 269 CG1 ILE A 18 0.526 9.681 0.207 1.00 0.00 C ATOM 270 CG2 ILE A 18 0.423 12.044 0.933 1.00 0.00 C ATOM 271 CD1 ILE A 18 1.627 8.672 -0.150 1.00 0.00 C ATOM 0 H ILE A 18 -1.504 11.026 -1.138 1.00 0.00 H new ATOM 0 HA ILE A 18 1.106 12.446 -1.831 1.00 0.00 H new ATOM 0 HB ILE A 18 2.083 11.142 -0.157 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.291 9.617 1.269 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.388 9.444 -0.337 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.755 11.714 1.918 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.776 13.059 0.752 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.666 12.026 0.892 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.293 7.665 0.100 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.841 8.729 -1.217 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.530 8.905 0.414 1.00 0.00 H new ATOM 283 N LEU A 19 1.961 10.326 -3.193 1.00 0.00 N ATOM 284 CA LEU A 19 2.216 9.270 -4.231 1.00 0.00 C ATOM 285 C LEU A 19 2.818 7.953 -3.656 1.00 0.00 C ATOM 286 O LEU A 19 3.635 7.967 -2.754 1.00 0.00 O ATOM 287 CB LEU A 19 3.142 9.962 -5.313 1.00 0.00 C ATOM 288 CG LEU A 19 4.647 9.441 -5.323 1.00 0.00 C ATOM 289 CD1 LEU A 19 4.797 8.119 -6.102 1.00 0.00 C ATOM 290 CD2 LEU A 19 5.562 10.446 -6.023 1.00 0.00 C ATOM 0 H LEU A 19 2.764 10.908 -2.956 1.00 0.00 H new ATOM 0 HA LEU A 19 1.280 8.926 -4.671 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.709 9.802 -6.300 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.144 11.038 -5.137 1.00 0.00 H new ATOM 0 HG LEU A 19 4.919 9.302 -4.277 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.840 7.801 -6.082 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.175 7.352 -5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.482 8.268 -7.135 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.585 10.071 -6.019 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.231 10.584 -7.052 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.523 11.400 -5.498 1.00 0.00 H new ATOM 302 N LYS A 20 2.393 6.847 -4.198 1.00 0.00 N ATOM 303 CA LYS A 20 2.882 5.485 -3.754 1.00 0.00 C ATOM 304 C LYS A 20 2.996 4.531 -4.980 1.00 0.00 C ATOM 305 O LYS A 20 2.691 4.916 -6.094 1.00 0.00 O ATOM 306 CB LYS A 20 1.867 4.912 -2.674 1.00 0.00 C ATOM 307 CG LYS A 20 2.049 5.592 -1.273 1.00 0.00 C ATOM 308 CD LYS A 20 3.091 4.842 -0.361 1.00 0.00 C ATOM 309 CE LYS A 20 2.416 3.686 0.391 1.00 0.00 C ATOM 310 NZ LYS A 20 3.439 2.779 1.028 1.00 0.00 N ATOM 0 H LYS A 20 1.707 6.816 -4.953 1.00 0.00 H new ATOM 0 HA LYS A 20 3.873 5.567 -3.307 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.845 5.065 -3.021 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.012 3.836 -2.576 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.373 6.623 -1.414 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.086 5.627 -0.763 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.908 4.458 -0.972 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.528 5.541 0.352 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.753 4.086 1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.797 3.112 -0.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.130 1.790 0.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.355 2.901 0.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.537 3.020 2.035 1.00 0.00 H new ATOM 324 N TRP A 21 3.410 3.314 -4.751 1.00 0.00 N ATOM 325 CA TRP A 21 3.559 2.300 -5.837 1.00 0.00 C ATOM 326 C TRP A 21 2.524 1.227 -5.495 1.00 0.00 C ATOM 327 O TRP A 21 2.272 0.985 -4.331 1.00 0.00 O ATOM 328 CB TRP A 21 4.964 1.620 -5.831 1.00 0.00 C ATOM 329 CG TRP A 21 6.131 2.554 -6.173 1.00 0.00 C ATOM 330 CD1 TRP A 21 6.701 3.432 -5.309 1.00 0.00 C ATOM 331 CD2 TRP A 21 6.759 2.630 -7.370 1.00 0.00 C ATOM 332 NE1 TRP A 21 7.650 3.997 -6.042 1.00 0.00 N ATOM 333 CE2 TRP A 21 7.767 3.582 -7.291 1.00 0.00 C ATOM 334 CE3 TRP A 21 6.555 1.942 -8.570 1.00 0.00 C ATOM 335 CZ2 TRP A 21 8.574 3.848 -8.391 1.00 0.00 C ATOM 336 CZ3 TRP A 21 7.361 2.205 -9.677 1.00 0.00 C ATOM 337 CH2 TRP A 21 8.375 3.159 -9.593 1.00 0.00 C ATOM 0 H TRP A 21 3.660 2.969 -3.824 1.00 0.00 H new ATOM 0 HA TRP A 21 3.433 2.768 -6.813 1.00 0.00 H new ATOM 0 HB2 TRP A 21 5.139 1.188 -4.846 1.00 0.00 H new ATOM 0 HB3 TRP A 21 4.956 0.795 -6.544 1.00 0.00 H new ATOM 0 HD1 TRP A 21 6.444 3.623 -4.278 1.00 0.00 H new ATOM 0 HE1 TRP A 21 8.261 4.718 -5.660 1.00 0.00 H new ATOM 0 HE3 TRP A 21 5.770 1.204 -8.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 9.357 4.588 -8.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 7.200 1.669 -10.601 1.00 0.00 H new ATOM 0 HH2 TRP A 21 9.001 3.364 -10.448 1.00 0.00 H new ATOM 348 N TYR A 22 1.939 0.616 -6.463 1.00 0.00 N ATOM 349 CA TYR A 22 0.936 -0.441 -6.159 1.00 0.00 C ATOM 350 C TYR A 22 1.178 -1.622 -7.091 1.00 0.00 C ATOM 351 O TYR A 22 1.733 -1.430 -8.156 1.00 0.00 O ATOM 352 CB TYR A 22 -0.468 0.173 -6.352 1.00 0.00 C ATOM 353 CG TYR A 22 -1.016 0.027 -7.783 1.00 0.00 C ATOM 354 CD1 TYR A 22 -1.714 -1.120 -8.104 1.00 0.00 C ATOM 355 CD2 TYR A 22 -0.851 0.997 -8.750 1.00 0.00 C ATOM 356 CE1 TYR A 22 -2.244 -1.304 -9.368 1.00 0.00 C ATOM 357 CE2 TYR A 22 -1.390 0.798 -10.018 1.00 0.00 C ATOM 358 CZ TYR A 22 -2.085 -0.343 -10.328 1.00 0.00 C ATOM 359 OH TYR A 22 -2.629 -0.494 -11.581 1.00 0.00 O ATOM 0 H TYR A 22 2.103 0.794 -7.454 1.00 0.00 H new ATOM 0 HA TYR A 22 1.019 -0.803 -5.134 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.161 -0.301 -5.657 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.431 1.231 -6.093 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.848 -1.887 -7.355 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.308 1.903 -8.525 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.785 -2.210 -9.598 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.258 1.558 -10.774 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.965 -0.896 -12.179 1.00 0.00 H new ATOM 369 N TYR A 23 0.745 -2.772 -6.673 1.00 0.00 N ATOM 370 CA TYR A 23 0.924 -4.000 -7.498 1.00 0.00 C ATOM 371 C TYR A 23 -0.220 -4.084 -8.520 1.00 0.00 C ATOM 372 O TYR A 23 -1.382 -4.124 -8.148 1.00 0.00 O ATOM 373 CB TYR A 23 0.885 -5.196 -6.576 1.00 0.00 C ATOM 374 CG TYR A 23 1.231 -6.459 -7.376 1.00 0.00 C ATOM 375 CD1 TYR A 23 2.510 -6.696 -7.840 1.00 0.00 C ATOM 376 CD2 TYR A 23 0.244 -7.377 -7.646 1.00 0.00 C ATOM 377 CE1 TYR A 23 2.789 -7.848 -8.563 1.00 0.00 C ATOM 378 CE2 TYR A 23 0.533 -8.518 -8.365 1.00 0.00 C ATOM 379 CZ TYR A 23 1.789 -8.757 -8.823 1.00 0.00 C ATOM 380 OH TYR A 23 2.015 -9.917 -9.525 1.00 0.00 O ATOM 0 H TYR A 23 0.268 -2.919 -5.784 1.00 0.00 H new ATOM 0 HA TYR A 23 1.875 -3.976 -8.030 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.593 -5.063 -5.758 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.104 -5.294 -6.129 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.296 -5.983 -7.640 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.762 -7.204 -7.294 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.791 -8.031 -8.922 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.252 -9.232 -8.567 1.00 0.00 H new ATOM 0 HH TYR A 23 2.846 -10.332 -9.212 1.00 0.00 H new ATOM 390 N ASP A 24 0.176 -4.121 -9.750 1.00 0.00 N ATOM 391 CA ASP A 24 -0.764 -4.198 -10.886 1.00 0.00 C ATOM 392 C ASP A 24 -0.856 -5.670 -11.416 1.00 0.00 C ATOM 393 O ASP A 24 -0.072 -6.074 -12.256 1.00 0.00 O ATOM 394 CB ASP A 24 -0.204 -3.183 -11.890 1.00 0.00 C ATOM 395 CG ASP A 24 -1.070 -3.087 -13.125 1.00 0.00 C ATOM 396 OD1 ASP A 24 -1.591 -4.108 -13.537 1.00 0.00 O ATOM 397 OD2 ASP A 24 -1.134 -1.970 -13.579 1.00 0.00 O ATOM 0 H ASP A 24 1.158 -4.100 -10.026 1.00 0.00 H new ATOM 0 HA ASP A 24 -1.797 -3.951 -10.641 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.134 -2.203 -11.417 1.00 0.00 H new ATOM 0 HB3 ASP A 24 0.807 -3.473 -12.176 1.00 0.00 H new ATOM 402 N PRO A 25 -1.787 -6.454 -10.919 1.00 0.00 N ATOM 403 CA PRO A 25 -1.970 -7.866 -11.384 1.00 0.00 C ATOM 404 C PRO A 25 -2.022 -8.075 -12.928 1.00 0.00 C ATOM 405 O PRO A 25 -1.865 -9.192 -13.387 1.00 0.00 O ATOM 406 CB PRO A 25 -3.255 -8.302 -10.630 1.00 0.00 C ATOM 407 CG PRO A 25 -3.951 -6.955 -10.326 1.00 0.00 C ATOM 408 CD PRO A 25 -2.790 -6.075 -9.883 1.00 0.00 C ATOM 0 HA PRO A 25 -1.103 -8.486 -11.156 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.881 -8.951 -11.241 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.022 -8.851 -9.718 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.454 -6.551 -11.205 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -4.705 -7.055 -9.545 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.036 -5.013 -9.906 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -2.454 -6.302 -8.871 1.00 0.00 H new ATOM 416 N ASN A 26 -2.220 -7.021 -13.679 1.00 0.00 N ATOM 417 CA ASN A 26 -2.290 -7.121 -15.180 1.00 0.00 C ATOM 418 C ASN A 26 -0.885 -6.999 -15.824 1.00 0.00 C ATOM 419 O ASN A 26 -0.679 -7.317 -16.978 1.00 0.00 O ATOM 420 CB ASN A 26 -3.255 -6.000 -15.649 1.00 0.00 C ATOM 421 CG ASN A 26 -4.667 -6.309 -15.200 1.00 0.00 C ATOM 422 OD1 ASN A 26 -4.992 -6.481 -14.051 1.00 0.00 O ATOM 423 ND2 ASN A 26 -5.608 -6.404 -16.067 1.00 0.00 N ATOM 0 H ASN A 26 -2.339 -6.076 -13.314 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.662 -8.096 -15.494 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.937 -5.041 -15.241 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.221 -5.911 -16.735 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.560 -6.613 -15.766 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.404 -6.270 -17.057 1.00 0.00 H new ATOM 430 N THR A 27 0.043 -6.533 -15.044 1.00 0.00 N ATOM 431 CA THR A 27 1.486 -6.353 -15.480 1.00 0.00 C ATOM 432 C THR A 27 2.319 -7.403 -14.740 1.00 0.00 C ATOM 433 O THR A 27 3.203 -8.041 -15.272 1.00 0.00 O ATOM 434 CB THR A 27 2.062 -4.977 -15.076 1.00 0.00 C ATOM 435 OG1 THR A 27 1.987 -4.917 -13.657 1.00 0.00 O ATOM 436 CG2 THR A 27 1.177 -3.838 -15.497 1.00 0.00 C ATOM 0 H THR A 27 -0.130 -6.253 -14.079 1.00 0.00 H new ATOM 0 HA THR A 27 1.521 -6.443 -16.566 1.00 0.00 H new ATOM 0 HB THR A 27 3.053 -4.889 -15.522 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.806 -4.512 -13.303 1.00 0.00 H new ATOM 0 HG21 THR A 27 1.627 -2.894 -15.189 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.061 -3.848 -16.581 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.199 -3.944 -15.027 1.00 0.00 H new ATOM 444 N LYS A 28 1.962 -7.506 -13.494 1.00 0.00 N ATOM 445 CA LYS A 28 2.511 -8.394 -12.440 1.00 0.00 C ATOM 446 C LYS A 28 3.756 -7.736 -11.864 1.00 0.00 C ATOM 447 O LYS A 28 4.737 -8.338 -11.483 1.00 0.00 O ATOM 448 CB LYS A 28 2.860 -9.791 -13.020 1.00 0.00 C ATOM 449 CG LYS A 28 1.602 -10.463 -13.610 1.00 0.00 C ATOM 450 CD LYS A 28 2.000 -11.940 -14.044 1.00 0.00 C ATOM 451 CE LYS A 28 2.630 -12.716 -12.878 1.00 0.00 C ATOM 452 NZ LYS A 28 1.681 -12.622 -11.741 1.00 0.00 N ATOM 0 H LYS A 28 1.208 -6.926 -13.126 1.00 0.00 H new ATOM 0 HA LYS A 28 1.765 -8.539 -11.658 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.622 -9.690 -13.793 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.282 -10.421 -12.237 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.799 -10.484 -12.873 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.234 -9.899 -14.467 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.115 -12.468 -14.398 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.701 -11.899 -14.877 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.802 -13.756 -13.154 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.598 -12.293 -12.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.676 -13.521 -11.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.975 -11.853 -11.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.725 -12.427 -12.102 1.00 0.00 H new ATOM 466 N SER A 29 3.683 -6.449 -11.829 1.00 0.00 N ATOM 467 CA SER A 29 4.787 -5.634 -11.300 1.00 0.00 C ATOM 468 C SER A 29 4.133 -4.502 -10.467 1.00 0.00 C ATOM 469 O SER A 29 3.021 -4.649 -9.998 1.00 0.00 O ATOM 470 CB SER A 29 5.570 -5.142 -12.534 1.00 0.00 C ATOM 471 OG SER A 29 4.726 -4.152 -13.120 1.00 0.00 O ATOM 0 H SER A 29 2.879 -5.913 -12.155 1.00 0.00 H new ATOM 0 HA SER A 29 5.486 -6.155 -10.645 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.536 -4.723 -12.251 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.768 -5.957 -13.230 1.00 0.00 H new ATOM 0 HG SER A 29 5.158 -3.785 -13.919 1.00 0.00 H new ATOM 477 N CYS A 30 4.792 -3.395 -10.304 1.00 0.00 N ATOM 478 CA CYS A 30 4.227 -2.273 -9.508 1.00 0.00 C ATOM 479 C CYS A 30 4.356 -0.932 -10.260 1.00 0.00 C ATOM 480 O CYS A 30 5.386 -0.634 -10.837 1.00 0.00 O ATOM 481 CB CYS A 30 4.989 -2.315 -8.193 1.00 0.00 C ATOM 482 SG CYS A 30 4.979 -3.905 -7.336 1.00 0.00 S ATOM 0 H CYS A 30 5.716 -3.215 -10.696 1.00 0.00 H new ATOM 0 HA CYS A 30 3.156 -2.370 -9.333 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.024 -2.032 -8.384 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.570 -1.561 -7.527 1.00 0.00 H new ATOM 487 N ALA A 31 3.323 -0.147 -10.226 1.00 0.00 N ATOM 488 CA ALA A 31 3.321 1.169 -10.915 1.00 0.00 C ATOM 489 C ALA A 31 3.035 2.241 -9.857 1.00 0.00 C ATOM 490 O ALA A 31 2.721 1.932 -8.731 1.00 0.00 O ATOM 491 CB ALA A 31 2.237 1.075 -12.019 1.00 0.00 C ATOM 0 H ALA A 31 2.456 -0.368 -9.736 1.00 0.00 H new ATOM 0 HA ALA A 31 4.267 1.434 -11.387 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.189 2.018 -12.563 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.490 0.271 -12.710 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.269 0.870 -11.562 1.00 0.00 H new ATOM 497 N ARG A 32 3.137 3.465 -10.245 1.00 0.00 N ATOM 498 CA ARG A 32 2.895 4.609 -9.315 1.00 0.00 C ATOM 499 C ARG A 32 1.517 5.284 -9.424 1.00 0.00 C ATOM 500 O ARG A 32 0.946 5.408 -10.487 1.00 0.00 O ATOM 501 CB ARG A 32 4.028 5.641 -9.564 1.00 0.00 C ATOM 502 CG ARG A 32 5.098 5.469 -8.451 1.00 0.00 C ATOM 503 CD ARG A 32 6.343 6.329 -8.699 1.00 0.00 C ATOM 504 NE ARG A 32 6.931 5.797 -9.980 1.00 0.00 N ATOM 505 CZ ARG A 32 7.216 6.531 -10.968 1.00 0.00 C ATOM 506 NH1 ARG A 32 6.280 7.160 -11.509 1.00 0.00 N ATOM 507 NH2 ARG A 32 8.409 6.582 -11.342 1.00 0.00 N ATOM 0 H ARG A 32 3.385 3.741 -11.195 1.00 0.00 H new ATOM 0 HA ARG A 32 2.900 4.208 -8.301 1.00 0.00 H new ATOM 0 HB2 ARG A 32 4.474 5.486 -10.546 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.628 6.655 -9.552 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.662 5.735 -7.488 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.390 4.421 -8.391 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.083 7.384 -8.791 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.051 6.246 -7.875 1.00 0.00 H new ATOM 0 HE ARG A 32 7.108 4.795 -10.053 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.330 7.069 -11.150 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.467 7.764 -12.309 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.121 6.040 -10.852 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.670 7.166 -12.137 1.00 0.00 H new ATOM 521 N PHE A 33 1.038 5.703 -8.290 1.00 0.00 N ATOM 522 CA PHE A 33 -0.298 6.387 -8.209 1.00 0.00 C ATOM 523 C PHE A 33 -0.372 7.506 -7.123 1.00 0.00 C ATOM 524 O PHE A 33 0.502 7.622 -6.287 1.00 0.00 O ATOM 525 CB PHE A 33 -1.363 5.256 -7.962 1.00 0.00 C ATOM 526 CG PHE A 33 -1.372 4.734 -6.518 1.00 0.00 C ATOM 527 CD1 PHE A 33 -0.326 4.005 -5.992 1.00 0.00 C ATOM 528 CD2 PHE A 33 -2.461 4.996 -5.718 1.00 0.00 C ATOM 529 CE1 PHE A 33 -0.377 3.552 -4.687 1.00 0.00 C ATOM 530 CE2 PHE A 33 -2.512 4.545 -4.420 1.00 0.00 C ATOM 531 CZ PHE A 33 -1.471 3.825 -3.905 1.00 0.00 C ATOM 0 H PHE A 33 1.517 5.603 -7.395 1.00 0.00 H new ATOM 0 HA PHE A 33 -0.490 6.920 -9.140 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.353 5.639 -8.208 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.165 4.426 -8.640 1.00 0.00 H new ATOM 0 HD1 PHE A 33 0.537 3.787 -6.603 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -3.288 5.565 -6.116 1.00 0.00 H new ATOM 0 HE1 PHE A 33 0.446 2.982 -4.282 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.375 4.760 -3.807 1.00 0.00 H new ATOM 0 HZ PHE A 33 -1.509 3.472 -2.885 1.00 0.00 H new ATOM 541 N TRP A 34 -1.429 8.268 -7.183 1.00 0.00 N ATOM 542 CA TRP A 34 -1.722 9.420 -6.244 1.00 0.00 C ATOM 543 C TRP A 34 -2.928 9.063 -5.325 1.00 0.00 C ATOM 544 O TRP A 34 -4.009 8.923 -5.860 1.00 0.00 O ATOM 545 CB TRP A 34 -2.050 10.672 -7.138 1.00 0.00 C ATOM 546 CG TRP A 34 -0.802 11.409 -7.549 1.00 0.00 C ATOM 547 CD1 TRP A 34 -0.473 11.457 -8.835 1.00 0.00 C ATOM 548 CD2 TRP A 34 0.094 12.081 -6.795 1.00 0.00 C ATOM 549 NE1 TRP A 34 0.638 12.168 -8.840 1.00 0.00 N ATOM 550 CE2 TRP A 34 1.060 12.590 -7.660 1.00 0.00 C ATOM 551 CE3 TRP A 34 0.203 12.347 -5.423 1.00 0.00 C ATOM 552 CZ2 TRP A 34 2.119 13.344 -7.187 1.00 0.00 C ATOM 553 CZ3 TRP A 34 1.269 13.111 -4.949 1.00 0.00 C ATOM 554 CH2 TRP A 34 2.227 13.610 -5.825 1.00 0.00 C ATOM 0 H TRP A 34 -2.155 8.138 -7.888 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.869 9.629 -5.598 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.592 10.351 -8.028 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.707 11.347 -6.590 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -0.991 11.019 -9.675 1.00 0.00 H new ATOM 0 HE1 TRP A 34 1.141 12.379 -9.702 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.536 11.962 -4.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.861 13.726 -7.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 1.351 13.317 -3.892 1.00 0.00 H new ATOM 0 HH2 TRP A 34 3.050 14.201 -5.451 1.00 0.00 H new ATOM 565 N TYR A 35 -2.772 8.922 -4.028 1.00 0.00 N ATOM 566 CA TYR A 35 -3.981 8.572 -3.185 1.00 0.00 C ATOM 567 C TYR A 35 -4.309 9.436 -1.960 1.00 0.00 C ATOM 568 O TYR A 35 -5.446 9.769 -1.698 1.00 0.00 O ATOM 569 CB TYR A 35 -3.819 7.088 -2.764 1.00 0.00 C ATOM 570 CG TYR A 35 -3.366 6.775 -1.321 1.00 0.00 C ATOM 571 CD1 TYR A 35 -2.037 6.782 -0.946 1.00 0.00 C ATOM 572 CD2 TYR A 35 -4.315 6.448 -0.368 1.00 0.00 C ATOM 573 CE1 TYR A 35 -1.678 6.461 0.355 1.00 0.00 C ATOM 574 CE2 TYR A 35 -3.945 6.130 0.925 1.00 0.00 C ATOM 575 CZ TYR A 35 -2.628 6.133 1.287 1.00 0.00 C ATOM 576 OH TYR A 35 -2.271 5.794 2.571 1.00 0.00 O ATOM 0 H TYR A 35 -1.893 9.028 -3.522 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.840 8.775 -3.825 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -4.776 6.592 -2.926 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.102 6.627 -3.444 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.275 7.038 -1.667 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.360 6.441 -0.639 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.636 6.470 0.637 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.701 5.878 1.653 1.00 0.00 H new ATOM 0 HH TYR A 35 -2.838 6.279 3.207 1.00 0.00 H new ATOM 586 N GLY A 36 -3.289 9.767 -1.230 1.00 0.00 N ATOM 587 CA GLY A 36 -3.480 10.611 0.006 1.00 0.00 C ATOM 588 C GLY A 36 -2.978 9.836 1.187 1.00 0.00 C ATOM 589 O GLY A 36 -2.107 9.011 1.025 1.00 0.00 O ATOM 0 H GLY A 36 -2.325 9.497 -1.424 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.938 11.552 -0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.533 10.862 0.136 1.00 0.00 H new ATOM 593 N GLY A 37 -3.496 10.089 2.339 1.00 0.00 N ATOM 594 CA GLY A 37 -3.019 9.328 3.539 1.00 0.00 C ATOM 595 C GLY A 37 -4.117 8.533 4.203 1.00 0.00 C ATOM 596 O GLY A 37 -4.050 7.320 4.172 1.00 0.00 O ATOM 0 H GLY A 37 -4.224 10.781 2.517 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.218 8.652 3.240 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.595 10.026 4.261 1.00 0.00 H new ATOM 600 N CYS A 38 -5.066 9.238 4.748 1.00 0.00 N ATOM 601 CA CYS A 38 -6.244 8.621 5.467 1.00 0.00 C ATOM 602 C CYS A 38 -6.422 7.078 5.475 1.00 0.00 C ATOM 603 O CYS A 38 -6.198 6.469 6.502 1.00 0.00 O ATOM 604 CB CYS A 38 -7.502 9.291 4.895 1.00 0.00 C ATOM 605 SG CYS A 38 -7.703 11.039 5.298 1.00 0.00 S ATOM 0 H CYS A 38 -5.085 10.258 4.730 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.050 8.808 6.523 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.487 9.186 3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.377 8.750 5.256 1.00 0.00 H new ATOM 610 N GLY A 39 -6.819 6.465 4.381 1.00 0.00 N ATOM 611 CA GLY A 39 -6.990 4.956 4.396 1.00 0.00 C ATOM 612 C GLY A 39 -6.404 4.089 3.273 1.00 0.00 C ATOM 613 O GLY A 39 -5.319 3.557 3.396 1.00 0.00 O ATOM 0 H GLY A 39 -7.030 6.923 3.494 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -6.567 4.595 5.334 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -8.061 4.755 4.431 1.00 0.00 H new ATOM 617 N GLY A 40 -7.120 3.969 2.184 1.00 0.00 N ATOM 618 CA GLY A 40 -6.667 3.121 0.994 1.00 0.00 C ATOM 619 C GLY A 40 -6.339 1.654 1.384 1.00 0.00 C ATOM 620 O GLY A 40 -6.212 1.350 2.552 1.00 0.00 O ATOM 0 H GLY A 40 -8.022 4.426 2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.449 3.123 0.235 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.785 3.577 0.544 1.00 0.00 H new ATOM 624 N ASN A 41 -6.174 0.741 0.472 1.00 0.00 N ATOM 625 CA ASN A 41 -5.859 -0.672 0.896 1.00 0.00 C ATOM 626 C ASN A 41 -4.342 -1.068 0.852 1.00 0.00 C ATOM 627 O ASN A 41 -3.525 -0.446 0.188 1.00 0.00 O ATOM 628 CB ASN A 41 -6.694 -1.640 -0.010 1.00 0.00 C ATOM 629 CG ASN A 41 -6.291 -1.610 -1.470 1.00 0.00 C ATOM 630 OD1 ASN A 41 -5.139 -1.717 -1.826 1.00 0.00 O ATOM 631 ND2 ASN A 41 -7.192 -1.472 -2.374 1.00 0.00 N ATOM 0 H ASN A 41 -6.240 0.895 -0.534 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.127 -0.751 1.950 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -6.587 -2.657 0.366 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.749 -1.379 0.072 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.928 -1.455 -3.359 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -8.172 -1.379 -2.107 1.00 0.00 H new ATOM 638 N GLU A 42 -4.031 -2.086 1.596 1.00 0.00 N ATOM 639 CA GLU A 42 -2.688 -2.731 1.783 1.00 0.00 C ATOM 640 C GLU A 42 -1.711 -2.496 0.615 1.00 0.00 C ATOM 641 O GLU A 42 -0.636 -1.967 0.794 1.00 0.00 O ATOM 642 CB GLU A 42 -2.939 -4.264 2.004 1.00 0.00 C ATOM 643 CG GLU A 42 -4.212 -4.564 2.907 1.00 0.00 C ATOM 644 CD GLU A 42 -5.520 -4.273 2.170 1.00 0.00 C ATOM 645 OE1 GLU A 42 -5.702 -4.832 1.113 1.00 0.00 O ATOM 646 OE2 GLU A 42 -6.252 -3.471 2.716 1.00 0.00 O ATOM 0 H GLU A 42 -4.745 -2.556 2.152 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.200 -2.273 2.643 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.066 -4.749 1.036 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.058 -4.707 2.469 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.197 -5.608 3.219 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.164 -3.960 3.813 1.00 0.00 H new ATOM 653 N ASN A 43 -2.158 -2.898 -0.544 1.00 0.00 N ATOM 654 CA ASN A 43 -1.420 -2.800 -1.872 1.00 0.00 C ATOM 655 C ASN A 43 -0.621 -1.470 -2.160 1.00 0.00 C ATOM 656 O ASN A 43 0.000 -1.307 -3.184 1.00 0.00 O ATOM 657 CB ASN A 43 -2.549 -3.122 -2.933 1.00 0.00 C ATOM 658 CG ASN A 43 -2.132 -3.229 -4.390 1.00 0.00 C ATOM 659 OD1 ASN A 43 -1.430 -2.425 -4.941 1.00 0.00 O ATOM 660 ND2 ASN A 43 -2.543 -4.205 -5.107 1.00 0.00 N ATOM 0 H ASN A 43 -3.078 -3.327 -0.643 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.582 -3.496 -1.895 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.020 -4.063 -2.648 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.312 -2.348 -2.858 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.271 -4.267 -6.088 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.143 -4.921 -4.698 1.00 0.00 H new ATOM 667 N LYS A 44 -0.653 -0.529 -1.263 1.00 0.00 N ATOM 668 CA LYS A 44 0.084 0.778 -1.447 1.00 0.00 C ATOM 669 C LYS A 44 1.503 0.772 -0.793 1.00 0.00 C ATOM 670 O LYS A 44 1.686 0.885 0.405 1.00 0.00 O ATOM 671 CB LYS A 44 -0.818 1.913 -0.854 1.00 0.00 C ATOM 672 CG LYS A 44 -1.187 1.677 0.628 1.00 0.00 C ATOM 673 CD LYS A 44 -1.994 2.935 1.046 1.00 0.00 C ATOM 674 CE LYS A 44 -2.595 2.802 2.437 1.00 0.00 C ATOM 675 NZ LYS A 44 -3.622 1.728 2.329 1.00 0.00 N ATOM 0 H LYS A 44 -1.167 -0.600 -0.385 1.00 0.00 H new ATOM 0 HA LYS A 44 0.263 0.944 -2.509 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.300 2.867 -0.946 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.732 1.988 -1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.780 0.770 0.748 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.295 1.558 1.243 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -1.342 3.808 1.017 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.792 3.108 0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -1.832 2.542 3.170 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.043 3.741 2.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.517 2.061 2.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.769 1.487 1.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.298 0.885 2.844 1.00 0.00 H new ATOM 689 N PHE A 45 2.506 0.700 -1.617 1.00 0.00 N ATOM 690 CA PHE A 45 3.929 0.662 -1.152 1.00 0.00 C ATOM 691 C PHE A 45 4.683 1.981 -1.426 1.00 0.00 C ATOM 692 O PHE A 45 4.283 2.749 -2.264 1.00 0.00 O ATOM 693 CB PHE A 45 4.589 -0.517 -1.887 1.00 0.00 C ATOM 694 CG PHE A 45 3.834 -1.828 -1.604 1.00 0.00 C ATOM 695 CD1 PHE A 45 4.049 -2.500 -0.422 1.00 0.00 C ATOM 696 CD2 PHE A 45 2.952 -2.367 -2.520 1.00 0.00 C ATOM 697 CE1 PHE A 45 3.409 -3.690 -0.146 1.00 0.00 C ATOM 698 CE2 PHE A 45 2.308 -3.558 -2.250 1.00 0.00 C ATOM 699 CZ PHE A 45 2.534 -4.220 -1.067 1.00 0.00 C ATOM 0 H PHE A 45 2.400 0.664 -2.631 1.00 0.00 H new ATOM 0 HA PHE A 45 3.966 0.535 -0.070 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.600 -0.323 -2.959 1.00 0.00 H new ATOM 0 HB3 PHE A 45 5.627 -0.614 -1.570 1.00 0.00 H new ATOM 0 HD1 PHE A 45 4.733 -2.087 0.304 1.00 0.00 H new ATOM 0 HD2 PHE A 45 2.765 -1.854 -3.452 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.593 -4.203 0.787 1.00 0.00 H new ATOM 0 HE2 PHE A 45 1.622 -3.972 -2.974 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.028 -5.151 -0.861 1.00 0.00 H new ATOM 709 N GLY A 46 5.732 2.250 -0.720 1.00 0.00 N ATOM 710 CA GLY A 46 6.580 3.501 -0.895 1.00 0.00 C ATOM 711 C GLY A 46 7.575 3.332 -2.067 1.00 0.00 C ATOM 712 O GLY A 46 8.000 4.296 -2.669 1.00 0.00 O ATOM 0 H GLY A 46 6.073 1.633 0.017 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.935 4.360 -1.081 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.127 3.706 0.025 1.00 0.00 H new ATOM 716 N SER A 47 7.925 2.115 -2.377 1.00 0.00 N ATOM 717 CA SER A 47 8.895 1.828 -3.515 1.00 0.00 C ATOM 718 C SER A 47 8.531 0.636 -4.413 1.00 0.00 C ATOM 719 O SER A 47 7.840 -0.293 -4.042 1.00 0.00 O ATOM 720 CB SER A 47 10.366 1.571 -2.987 1.00 0.00 C ATOM 721 OG SER A 47 11.093 1.029 -4.101 1.00 0.00 O ATOM 0 H SER A 47 7.585 1.284 -1.894 1.00 0.00 H new ATOM 0 HA SER A 47 8.829 2.735 -4.115 1.00 0.00 H new ATOM 0 HB2 SER A 47 10.822 2.496 -2.635 1.00 0.00 H new ATOM 0 HB3 SER A 47 10.364 0.877 -2.147 1.00 0.00 H new ATOM 0 HG SER A 47 12.018 0.850 -3.832 1.00 0.00 H new ATOM 727 N GLN A 48 9.044 0.702 -5.606 1.00 0.00 N ATOM 728 CA GLN A 48 8.805 -0.372 -6.626 1.00 0.00 C ATOM 729 C GLN A 48 9.218 -1.739 -6.042 1.00 0.00 C ATOM 730 O GLN A 48 8.529 -2.733 -6.137 1.00 0.00 O ATOM 731 CB GLN A 48 9.634 0.003 -7.886 1.00 0.00 C ATOM 732 CG GLN A 48 9.472 -1.090 -9.012 1.00 0.00 C ATOM 733 CD GLN A 48 10.266 -2.370 -8.773 1.00 0.00 C ATOM 734 OE1 GLN A 48 11.476 -2.403 -8.706 1.00 0.00 O ATOM 735 NE2 GLN A 48 9.634 -3.477 -8.638 1.00 0.00 N ATOM 0 H GLN A 48 9.633 1.469 -5.931 1.00 0.00 H new ATOM 0 HA GLN A 48 7.752 -0.450 -6.897 1.00 0.00 H new ATOM 0 HB2 GLN A 48 9.309 0.972 -8.265 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.686 0.102 -7.618 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.416 -1.345 -9.104 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.780 -0.660 -9.965 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.615 -3.492 -8.688 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.150 -4.343 -8.481 1.00 0.00 H new ATOM 744 N LYS A 49 10.364 -1.720 -5.423 1.00 0.00 N ATOM 745 CA LYS A 49 10.923 -2.946 -4.802 1.00 0.00 C ATOM 746 C LYS A 49 10.072 -3.372 -3.609 1.00 0.00 C ATOM 747 O LYS A 49 9.778 -4.539 -3.476 1.00 0.00 O ATOM 748 CB LYS A 49 12.396 -2.613 -4.420 1.00 0.00 C ATOM 749 CG LYS A 49 13.262 -2.657 -5.705 1.00 0.00 C ATOM 750 CD LYS A 49 13.738 -4.135 -5.925 1.00 0.00 C ATOM 751 CE LYS A 49 14.179 -4.374 -7.371 1.00 0.00 C ATOM 752 NZ LYS A 49 12.935 -4.469 -8.160 1.00 0.00 N ATOM 0 H LYS A 49 10.946 -0.889 -5.321 1.00 0.00 H new ATOM 0 HA LYS A 49 10.910 -3.797 -5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 49 12.454 -1.627 -3.959 1.00 0.00 H new ATOM 0 HB3 LYS A 49 12.768 -3.330 -3.688 1.00 0.00 H new ATOM 0 HG2 LYS A 49 12.686 -2.311 -6.563 1.00 0.00 H new ATOM 0 HG3 LYS A 49 14.120 -1.992 -5.608 1.00 0.00 H new ATOM 0 HD2 LYS A 49 14.565 -4.356 -5.250 1.00 0.00 H new ATOM 0 HD3 LYS A 49 12.929 -4.820 -5.673 1.00 0.00 H new ATOM 0 HE2 LYS A 49 14.807 -3.558 -7.728 1.00 0.00 H new ATOM 0 HE3 LYS A 49 14.766 -5.289 -7.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 13.072 -5.137 -8.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 12.162 -4.805 -7.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 12.693 -3.532 -8.541 1.00 0.00 H new ATOM 766 N GLU A 50 9.713 -2.433 -2.783 1.00 0.00 N ATOM 767 CA GLU A 50 8.863 -2.724 -1.585 1.00 0.00 C ATOM 768 C GLU A 50 7.671 -3.619 -2.046 1.00 0.00 C ATOM 769 O GLU A 50 7.436 -4.708 -1.559 1.00 0.00 O ATOM 770 CB GLU A 50 8.476 -1.366 -1.077 1.00 0.00 C ATOM 771 CG GLU A 50 7.516 -1.417 0.156 1.00 0.00 C ATOM 772 CD GLU A 50 7.049 -0.019 0.532 1.00 0.00 C ATOM 773 OE1 GLU A 50 7.755 0.918 0.211 1.00 0.00 O ATOM 774 OE2 GLU A 50 5.990 0.109 1.122 1.00 0.00 O ATOM 0 H GLU A 50 9.976 -1.453 -2.885 1.00 0.00 H new ATOM 0 HA GLU A 50 9.345 -3.282 -0.782 1.00 0.00 H new ATOM 0 HB2 GLU A 50 9.377 -0.817 -0.804 1.00 0.00 H new ATOM 0 HB3 GLU A 50 7.995 -0.809 -1.881 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.655 -2.044 -0.073 1.00 0.00 H new ATOM 0 HG3 GLU A 50 8.027 -1.875 1.003 1.00 0.00 H new ATOM 781 N CYS A 51 6.971 -3.086 -3.012 1.00 0.00 N ATOM 782 CA CYS A 51 5.779 -3.777 -3.625 1.00 0.00 C ATOM 783 C CYS A 51 6.169 -5.142 -4.266 1.00 0.00 C ATOM 784 O CYS A 51 5.626 -6.195 -3.973 1.00 0.00 O ATOM 785 CB CYS A 51 5.214 -2.817 -4.664 1.00 0.00 C ATOM 786 SG CYS A 51 3.884 -3.441 -5.712 1.00 0.00 S ATOM 0 H CYS A 51 7.176 -2.173 -3.419 1.00 0.00 H new ATOM 0 HA CYS A 51 5.036 -4.012 -2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.850 -1.931 -4.145 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.032 -2.495 -5.309 1.00 0.00 H new ATOM 791 N GLU A 52 7.127 -5.082 -5.154 1.00 0.00 N ATOM 792 CA GLU A 52 7.633 -6.302 -5.865 1.00 0.00 C ATOM 793 C GLU A 52 7.920 -7.409 -4.829 1.00 0.00 C ATOM 794 O GLU A 52 7.462 -8.528 -4.921 1.00 0.00 O ATOM 795 CB GLU A 52 8.856 -5.802 -6.607 1.00 0.00 C ATOM 796 CG GLU A 52 9.560 -6.929 -7.405 1.00 0.00 C ATOM 797 CD GLU A 52 10.913 -6.430 -7.818 1.00 0.00 C ATOM 798 OE1 GLU A 52 11.801 -6.456 -6.988 1.00 0.00 O ATOM 799 OE2 GLU A 52 11.031 -6.009 -8.947 1.00 0.00 O ATOM 0 H GLU A 52 7.594 -4.217 -5.425 1.00 0.00 H new ATOM 0 HA GLU A 52 6.933 -6.757 -6.565 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.563 -5.004 -7.290 1.00 0.00 H new ATOM 0 HB3 GLU A 52 9.559 -5.370 -5.895 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.655 -7.826 -6.794 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.971 -7.201 -8.281 1.00 0.00 H new ATOM 806 N LYS A 53 8.681 -7.048 -3.844 1.00 0.00 N ATOM 807 CA LYS A 53 9.064 -7.979 -2.748 1.00 0.00 C ATOM 808 C LYS A 53 7.873 -8.717 -2.101 1.00 0.00 C ATOM 809 O LYS A 53 8.057 -9.795 -1.570 1.00 0.00 O ATOM 810 CB LYS A 53 9.858 -7.125 -1.715 1.00 0.00 C ATOM 811 CG LYS A 53 10.531 -8.029 -0.636 1.00 0.00 C ATOM 812 CD LYS A 53 11.306 -9.206 -1.316 1.00 0.00 C ATOM 813 CE LYS A 53 12.279 -8.698 -2.384 1.00 0.00 C ATOM 814 NZ LYS A 53 12.701 -9.894 -3.181 1.00 0.00 N ATOM 0 H LYS A 53 9.070 -6.110 -3.747 1.00 0.00 H new ATOM 0 HA LYS A 53 9.670 -8.790 -3.151 1.00 0.00 H new ATOM 0 HB2 LYS A 53 10.620 -6.541 -2.231 1.00 0.00 H new ATOM 0 HB3 LYS A 53 9.186 -6.416 -1.232 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.216 -7.435 -0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 53 9.773 -8.426 0.039 1.00 0.00 H new ATOM 0 HD2 LYS A 53 11.855 -9.766 -0.559 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.595 -9.896 -1.770 1.00 0.00 H new ATOM 0 HE2 LYS A 53 11.800 -7.956 -3.023 1.00 0.00 H new ATOM 0 HE3 LYS A 53 13.141 -8.215 -1.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 13.366 -9.599 -3.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 13.164 -10.583 -2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 11.865 -10.332 -3.619 1.00 0.00 H new ATOM 828 N VAL A 54 6.724 -8.109 -2.174 1.00 0.00 N ATOM 829 CA VAL A 54 5.474 -8.685 -1.602 1.00 0.00 C ATOM 830 C VAL A 54 4.671 -9.496 -2.659 1.00 0.00 C ATOM 831 O VAL A 54 4.317 -10.632 -2.409 1.00 0.00 O ATOM 832 CB VAL A 54 4.697 -7.462 -1.036 1.00 0.00 C ATOM 833 CG1 VAL A 54 3.317 -7.891 -0.523 1.00 0.00 C ATOM 834 CG2 VAL A 54 5.465 -6.880 0.164 1.00 0.00 C ATOM 0 H VAL A 54 6.595 -7.203 -2.623 1.00 0.00 H new ATOM 0 HA VAL A 54 5.673 -9.415 -0.818 1.00 0.00 H new ATOM 0 HB VAL A 54 4.592 -6.729 -1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.788 -7.022 -0.131 1.00 0.00 H new ATOM 0 HG12 VAL A 54 2.744 -8.326 -1.342 1.00 0.00 H new ATOM 0 HG13 VAL A 54 3.437 -8.630 0.269 1.00 0.00 H new ATOM 0 HG21 VAL A 54 4.922 -6.023 0.562 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.560 -7.641 0.939 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.457 -6.564 -0.158 1.00 0.00 H new ATOM 844 N CYS A 55 4.407 -8.919 -3.803 1.00 0.00 N ATOM 845 CA CYS A 55 3.624 -9.661 -4.874 1.00 0.00 C ATOM 846 C CYS A 55 4.209 -9.832 -6.313 1.00 0.00 C ATOM 847 O CYS A 55 3.536 -10.336 -7.184 1.00 0.00 O ATOM 848 CB CYS A 55 2.256 -8.968 -4.921 1.00 0.00 C ATOM 849 SG CYS A 55 1.198 -9.280 -3.489 1.00 0.00 S ATOM 0 H CYS A 55 4.692 -7.972 -4.054 1.00 0.00 H new ATOM 0 HA CYS A 55 3.627 -10.706 -4.563 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.412 -7.893 -5.012 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.731 -9.291 -5.820 1.00 0.00 H new ATOM 854 N ALA A 56 5.431 -9.417 -6.494 1.00 0.00 N ATOM 855 CA ALA A 56 6.234 -9.475 -7.800 1.00 0.00 C ATOM 856 C ALA A 56 5.672 -9.956 -9.207 1.00 0.00 C ATOM 857 O ALA A 56 4.530 -10.305 -9.381 1.00 0.00 O ATOM 858 CB ALA A 56 7.413 -10.298 -7.395 1.00 0.00 C ATOM 0 H ALA A 56 5.968 -9.001 -5.733 1.00 0.00 H new ATOM 0 HA ALA A 56 6.346 -8.434 -8.103 1.00 0.00 H new ATOM 0 HB1 ALA A 56 8.081 -10.421 -8.247 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.945 -9.798 -6.586 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.074 -11.277 -7.056 1.00 0.00 H new ATOM 864 N PRO A 57 6.503 -9.957 -10.228 1.00 0.00 N ATOM 865 CA PRO A 57 6.286 -10.849 -11.426 1.00 0.00 C ATOM 866 C PRO A 57 6.027 -12.383 -11.211 1.00 0.00 C ATOM 867 O PRO A 57 6.704 -13.211 -11.791 1.00 0.00 O ATOM 868 CB PRO A 57 7.544 -10.523 -12.291 1.00 0.00 C ATOM 869 CG PRO A 57 8.579 -10.038 -11.237 1.00 0.00 C ATOM 870 CD PRO A 57 7.730 -9.117 -10.371 1.00 0.00 C ATOM 0 HA PRO A 57 5.323 -10.632 -11.888 1.00 0.00 H new ATOM 0 HB2 PRO A 57 7.900 -11.400 -12.832 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.334 -9.754 -13.034 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.999 -10.865 -10.665 1.00 0.00 H new ATOM 0 HG3 PRO A 57 9.415 -9.511 -11.697 1.00 0.00 H new ATOM 0 HD2 PRO A 57 8.199 -8.897 -9.412 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.527 -8.161 -10.853 1.00 0.00 H new ATOM 878 N VAL A 58 5.057 -12.707 -10.402 1.00 0.00 N ATOM 879 CA VAL A 58 4.678 -14.129 -10.087 1.00 0.00 C ATOM 880 C VAL A 58 3.147 -14.289 -10.293 1.00 0.00 C ATOM 881 O VAL A 58 2.752 -15.031 -11.177 1.00 0.00 O ATOM 882 CB VAL A 58 5.083 -14.427 -8.615 1.00 0.00 C ATOM 883 CG1 VAL A 58 4.826 -15.911 -8.311 1.00 0.00 C ATOM 884 CG2 VAL A 58 6.584 -14.167 -8.402 1.00 0.00 C ATOM 885 OXT VAL A 58 2.381 -13.654 -9.582 1.00 0.00 O ATOM 0 H VAL A 58 4.481 -12.016 -9.921 1.00 0.00 H new ATOM 0 HA VAL A 58 5.191 -14.833 -10.742 1.00 0.00 H new ATOM 0 HB VAL A 58 4.497 -13.780 -7.963 1.00 0.00 H new ATOM 0 HG11 VAL A 58 5.108 -16.125 -7.280 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.768 -16.133 -8.451 1.00 0.00 H new ATOM 0 HG13 VAL A 58 5.419 -16.529 -8.986 1.00 0.00 H new ATOM 0 HG21 VAL A 58 6.847 -14.381 -7.366 1.00 0.00 H new ATOM 0 HG22 VAL A 58 7.162 -14.811 -9.064 1.00 0.00 H new ATOM 0 HG23 VAL A 58 6.808 -13.124 -8.625 1.00 0.00 H new