USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 469 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 34 CYS SG : rot 172:sc= -3.38! USER MOD Set 1.2: A 37 CYS SG : rot -67:sc= -1.43 USER MOD Set 1.3: A 55 CYS SG : rot 125:sc= -2.82! USER MOD Set 1.4: A 58 HIS : no HD1:sc= -1.61 K(o=-9.2,f=-11) USER MOD Set 2.1: A 8 CYS SG : rot -177:sc= -4.57! USER MOD Set 2.2: A 11 CYS SG : rot 180:sc= 0.00794 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -4.83 K(o=-10,f=-14!) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -0.758 K(o=-10,f=-13) USER MOD Single : A 21 ASN : amide:sc= -2.83! K(o=-2.8!,f=-0.2) USER MOD Single : A 23 MET CE :methyl -161:sc= -1.36 (180deg=-3.25!) USER MOD Single : A 25 LYS NZ :NH3+ 151:sc= -0.215 (180deg=-1.28!) USER MOD Single : A 26 GLN : amide:sc= -7.72! K(o=-7.7!,f=-1.6) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.128) USER MOD Single : A 44 HIS : no HD1:sc= -0.115 X(o=-0.12,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.356 K(o=-0.36,f=-1.8!) USER MOD Single : A 47 TYR OH : rot 8:sc= -1.2 USER MOD Single : A 50 LYS NZ :NH3+ 145:sc= -3.61! (180deg=-6.21!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.154 K(o=-0.15,f=-4.9!) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N VAL A 5 3.301 18.577 2.732 1.00 0.00 N ATOM 46 CA VAL A 5 2.073 17.799 3.071 1.00 0.00 C ATOM 47 C VAL A 5 1.796 16.752 1.978 1.00 0.00 C ATOM 48 O VAL A 5 1.540 17.098 0.842 1.00 0.00 O ATOM 49 CB VAL A 5 0.876 18.755 3.201 1.00 0.00 C ATOM 50 CG1 VAL A 5 -0.397 18.063 2.729 1.00 0.00 C ATOM 51 CG2 VAL A 5 0.680 19.148 4.667 1.00 0.00 C ATOM 0 HA VAL A 5 2.224 17.284 4.020 1.00 0.00 H new ATOM 0 HB VAL A 5 1.075 19.638 2.594 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.240 18.747 2.825 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.285 17.768 1.686 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.577 17.178 3.339 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.170 19.825 4.752 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.492 18.254 5.261 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.578 19.645 5.034 1.00 0.00 H new ATOM 61 N PRO A 6 1.845 15.498 2.361 1.00 0.00 N ATOM 62 CA PRO A 6 1.593 14.378 1.446 1.00 0.00 C ATOM 63 C PRO A 6 0.104 14.189 1.272 1.00 0.00 C ATOM 64 O PRO A 6 -0.694 14.698 2.033 1.00 0.00 O ATOM 65 CB PRO A 6 2.197 13.159 2.150 1.00 0.00 C ATOM 66 CG PRO A 6 2.549 13.598 3.593 1.00 0.00 C ATOM 67 CD PRO A 6 2.173 15.078 3.729 1.00 0.00 C ATOM 0 HA PRO A 6 2.022 14.539 0.457 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.489 12.330 2.161 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.087 12.812 1.625 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.005 12.996 4.320 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.611 13.453 3.790 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.325 15.213 4.400 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.998 15.662 4.137 1.00 0.00 H new ATOM 75 N ILE A 7 -0.275 13.457 0.275 1.00 0.00 N ATOM 76 CA ILE A 7 -1.715 13.221 0.038 1.00 0.00 C ATOM 77 C ILE A 7 -1.944 11.744 -0.243 1.00 0.00 C ATOM 78 O ILE A 7 -1.394 11.171 -1.163 1.00 0.00 O ATOM 79 CB ILE A 7 -2.169 14.084 -1.129 1.00 0.00 C ATOM 80 CG1 ILE A 7 -2.332 15.509 -0.610 1.00 0.00 C ATOM 81 CG2 ILE A 7 -3.501 13.561 -1.653 1.00 0.00 C ATOM 82 CD1 ILE A 7 -2.619 16.471 -1.757 1.00 0.00 C ATOM 0 H ILE A 7 0.354 13.009 -0.391 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.298 13.492 0.918 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.443 14.059 -1.942 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.145 15.546 0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.426 15.817 -0.088 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.830 14.177 -2.490 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.381 12.530 -1.986 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.246 13.601 -0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.732 17.482 -1.365 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.792 16.448 -2.467 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.538 16.173 -2.261 1.00 0.00 H new ATOM 94 N CYS A 8 -2.736 11.122 0.579 1.00 0.00 N ATOM 95 CA CYS A 8 -2.995 9.673 0.413 1.00 0.00 C ATOM 96 C CYS A 8 -3.702 9.417 -0.907 1.00 0.00 C ATOM 97 O CYS A 8 -4.775 9.923 -1.168 1.00 0.00 O ATOM 98 CB CYS A 8 -3.848 9.162 1.573 1.00 0.00 C ATOM 99 SG CYS A 8 -4.297 7.432 1.280 1.00 0.00 S ATOM 0 H CYS A 8 -3.218 11.560 1.364 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.044 9.141 0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.298 9.252 2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.747 9.770 1.672 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.068 7.015 2.240 1.00 0.00 H new ATOM 104 N GLY A 9 -3.099 8.624 -1.739 1.00 0.00 N ATOM 105 CA GLY A 9 -3.716 8.313 -3.051 1.00 0.00 C ATOM 106 C GLY A 9 -5.008 7.534 -2.822 1.00 0.00 C ATOM 107 O GLY A 9 -5.732 7.220 -3.746 1.00 0.00 O ATOM 0 H GLY A 9 -2.200 8.175 -1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.923 9.233 -3.597 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.028 7.729 -3.661 1.00 0.00 H new ATOM 111 N ALA A 10 -5.300 7.217 -1.591 1.00 0.00 N ATOM 112 CA ALA A 10 -6.541 6.453 -1.290 1.00 0.00 C ATOM 113 C ALA A 10 -7.716 7.424 -1.164 1.00 0.00 C ATOM 114 O ALA A 10 -8.839 7.105 -1.500 1.00 0.00 O ATOM 115 CB ALA A 10 -6.361 5.687 0.023 1.00 0.00 C ATOM 0 H ALA A 10 -4.730 7.455 -0.779 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.741 5.746 -2.095 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.269 5.127 0.245 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.523 4.997 -0.070 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.163 6.391 0.831 1.00 0.00 H new ATOM 121 N CYS A 11 -7.459 8.610 -0.684 1.00 0.00 N ATOM 122 CA CYS A 11 -8.546 9.619 -0.532 1.00 0.00 C ATOM 123 C CYS A 11 -8.105 10.922 -1.193 1.00 0.00 C ATOM 124 O CYS A 11 -8.805 11.914 -1.149 1.00 0.00 O ATOM 125 CB CYS A 11 -8.809 9.883 0.962 1.00 0.00 C ATOM 126 SG CYS A 11 -7.613 8.971 1.965 1.00 0.00 S ATOM 0 H CYS A 11 -6.535 8.926 -0.388 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.457 9.245 -1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.734 10.950 1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.823 9.578 1.222 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.839 9.199 3.225 1.00 0.00 H new ATOM 131 N ARG A 12 -6.937 10.945 -1.777 1.00 0.00 N ATOM 132 CA ARG A 12 -6.461 12.206 -2.394 1.00 0.00 C ATOM 133 C ARG A 12 -6.618 13.298 -1.341 1.00 0.00 C ATOM 134 O ARG A 12 -6.932 14.435 -1.632 1.00 0.00 O ATOM 135 CB ARG A 12 -7.305 12.542 -3.629 1.00 0.00 C ATOM 136 CG ARG A 12 -6.840 11.704 -4.830 1.00 0.00 C ATOM 137 CD ARG A 12 -7.459 10.299 -4.765 1.00 0.00 C ATOM 138 NE ARG A 12 -6.424 9.271 -5.102 1.00 0.00 N ATOM 139 CZ ARG A 12 -5.612 9.437 -6.114 1.00 0.00 C ATOM 140 NH1 ARG A 12 -5.745 10.466 -6.906 1.00 0.00 N ATOM 141 NH2 ARG A 12 -4.679 8.556 -6.347 1.00 0.00 N ATOM 0 H ARG A 12 -6.301 10.151 -1.851 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.423 12.116 -2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.357 12.346 -3.424 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.218 13.604 -3.861 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.129 12.195 -5.759 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.752 11.631 -4.833 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.857 10.113 -3.768 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.295 10.228 -5.461 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.351 8.427 -4.533 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.486 11.147 -6.738 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.108 10.589 -7.693 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.584 7.741 -5.741 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.044 8.682 -7.135 1.00 0.00 H new ATOM 155 N ARG A 13 -6.416 12.927 -0.104 1.00 0.00 N ATOM 156 CA ARG A 13 -6.558 13.883 1.025 1.00 0.00 C ATOM 157 C ARG A 13 -5.172 14.092 1.653 1.00 0.00 C ATOM 158 O ARG A 13 -4.423 13.144 1.789 1.00 0.00 O ATOM 159 CB ARG A 13 -7.525 13.264 2.047 1.00 0.00 C ATOM 160 CG ARG A 13 -7.655 14.156 3.282 1.00 0.00 C ATOM 161 CD ARG A 13 -8.378 13.391 4.394 1.00 0.00 C ATOM 162 NE ARG A 13 -9.370 14.285 5.068 1.00 0.00 N ATOM 163 CZ ARG A 13 -9.059 15.513 5.395 1.00 0.00 C ATOM 164 NH1 ARG A 13 -7.845 15.957 5.216 1.00 0.00 N ATOM 165 NH2 ARG A 13 -9.962 16.291 5.926 1.00 0.00 N ATOM 0 H ARG A 13 -6.153 11.981 0.173 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.948 14.845 0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.504 13.124 1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.167 12.277 2.342 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.668 14.468 3.624 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -8.207 15.062 3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.885 12.520 3.978 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.656 13.022 5.122 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.304 13.932 5.276 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.132 15.346 4.819 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.609 16.916 5.473 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.907 15.941 6.085 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.723 17.249 6.182 1.00 0.00 H new ATOM 179 N PRO A 14 -4.849 15.316 2.004 1.00 0.00 N ATOM 180 CA PRO A 14 -3.535 15.621 2.594 1.00 0.00 C ATOM 181 C PRO A 14 -3.247 14.728 3.800 1.00 0.00 C ATOM 182 O PRO A 14 -3.900 14.808 4.821 1.00 0.00 O ATOM 183 CB PRO A 14 -3.613 17.100 2.989 1.00 0.00 C ATOM 184 CG PRO A 14 -4.942 17.665 2.436 1.00 0.00 C ATOM 185 CD PRO A 14 -5.741 16.485 1.854 1.00 0.00 C ATOM 0 HA PRO A 14 -2.719 15.434 1.896 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.573 17.209 4.073 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.765 17.650 2.582 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.508 18.158 3.227 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.750 18.414 1.668 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.678 16.339 2.391 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.996 16.657 0.808 1.00 0.00 H new ATOM 193 N ILE A 15 -2.252 13.887 3.687 1.00 0.00 N ATOM 194 CA ILE A 15 -1.901 12.996 4.832 1.00 0.00 C ATOM 195 C ILE A 15 -1.299 13.853 5.946 1.00 0.00 C ATOM 196 O ILE A 15 -0.845 14.955 5.708 1.00 0.00 O ATOM 197 CB ILE A 15 -0.897 11.926 4.383 1.00 0.00 C ATOM 198 CG1 ILE A 15 -1.576 10.964 3.402 1.00 0.00 C ATOM 199 CG2 ILE A 15 -0.411 11.134 5.601 1.00 0.00 C ATOM 200 CD1 ILE A 15 -0.554 10.481 2.370 1.00 0.00 C ATOM 0 H ILE A 15 -1.670 13.779 2.856 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.795 12.490 5.196 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.050 12.411 3.897 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.994 10.114 3.941 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.406 11.464 2.902 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.302 10.374 5.280 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.072 11.811 6.306 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.261 10.653 6.085 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.037 9.797 1.672 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.157 11.336 1.823 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.261 9.965 2.878 1.00 0.00 H new ATOM 212 N GLU A 16 -1.299 13.378 7.162 1.00 0.00 N ATOM 213 CA GLU A 16 -0.733 14.204 8.270 1.00 0.00 C ATOM 214 C GLU A 16 -0.407 13.323 9.478 1.00 0.00 C ATOM 215 O GLU A 16 -0.970 13.470 10.545 1.00 0.00 O ATOM 216 CB GLU A 16 -1.746 15.282 8.671 1.00 0.00 C ATOM 217 CG GLU A 16 -3.160 14.700 8.621 1.00 0.00 C ATOM 218 CD GLU A 16 -4.103 15.570 9.455 1.00 0.00 C ATOM 219 OE1 GLU A 16 -4.400 16.671 9.021 1.00 0.00 O ATOM 220 OE2 GLU A 16 -4.513 15.120 10.513 1.00 0.00 O ATOM 0 H GLU A 16 -1.662 12.465 7.436 1.00 0.00 H new ATOM 0 HA GLU A 16 0.187 14.677 7.926 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.527 15.646 9.675 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.669 16.136 7.998 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.509 14.654 7.589 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.158 13.679 9.003 1.00 0.00 H new ATOM 227 N GLY A 17 0.506 12.417 9.307 1.00 0.00 N ATOM 228 CA GLY A 17 0.906 11.513 10.422 1.00 0.00 C ATOM 229 C GLY A 17 2.014 10.608 9.909 1.00 0.00 C ATOM 230 O GLY A 17 3.163 10.994 9.831 1.00 0.00 O ATOM 0 H GLY A 17 1.002 12.259 8.430 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.251 12.092 11.279 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.055 10.922 10.759 1.00 0.00 H new ATOM 234 N ARG A 18 1.664 9.423 9.521 1.00 0.00 N ATOM 235 CA ARG A 18 2.670 8.486 8.960 1.00 0.00 C ATOM 236 C ARG A 18 2.286 8.239 7.506 1.00 0.00 C ATOM 237 O ARG A 18 1.140 7.986 7.193 1.00 0.00 O ATOM 238 CB ARG A 18 2.659 7.184 9.748 1.00 0.00 C ATOM 239 CG ARG A 18 3.027 7.476 11.202 1.00 0.00 C ATOM 240 CD ARG A 18 3.236 6.156 11.956 1.00 0.00 C ATOM 241 NE ARG A 18 2.571 6.222 13.295 1.00 0.00 N ATOM 242 CZ ARG A 18 2.688 7.281 14.054 1.00 0.00 C ATOM 243 NH1 ARG A 18 3.458 8.271 13.695 1.00 0.00 N ATOM 244 NH2 ARG A 18 2.048 7.336 15.191 1.00 0.00 N ATOM 0 H ARG A 18 0.713 9.056 9.568 1.00 0.00 H new ATOM 0 HA ARG A 18 3.676 8.901 9.023 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.674 6.721 9.695 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.367 6.477 9.316 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.935 8.078 11.244 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.237 8.057 11.678 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.826 5.328 11.377 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.302 5.962 12.079 1.00 0.00 H new ATOM 0 HE ARG A 18 2.018 5.429 13.621 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.974 8.223 12.817 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.544 9.093 14.293 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.460 6.555 15.484 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.136 8.159 15.786 1.00 0.00 H new ATOM 258 N VAL A 19 3.221 8.361 6.611 1.00 0.00 N ATOM 259 CA VAL A 19 2.892 8.191 5.163 1.00 0.00 C ATOM 260 C VAL A 19 3.520 6.924 4.593 1.00 0.00 C ATOM 261 O VAL A 19 4.473 6.387 5.120 1.00 0.00 O ATOM 262 CB VAL A 19 3.436 9.397 4.391 1.00 0.00 C ATOM 263 CG1 VAL A 19 3.017 9.312 2.916 1.00 0.00 C ATOM 264 CG2 VAL A 19 2.881 10.690 4.996 1.00 0.00 C ATOM 0 H VAL A 19 4.198 8.571 6.814 1.00 0.00 H new ATOM 0 HA VAL A 19 1.809 8.114 5.063 1.00 0.00 H new ATOM 0 HB VAL A 19 4.524 9.395 4.459 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.409 10.174 2.376 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.415 8.397 2.477 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.929 9.304 2.847 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.270 11.546 4.445 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.793 10.683 4.934 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.185 10.763 6.040 1.00 0.00 H new ATOM 274 N VAL A 20 2.998 6.472 3.484 1.00 0.00 N ATOM 275 CA VAL A 20 3.550 5.269 2.811 1.00 0.00 C ATOM 276 C VAL A 20 3.830 5.651 1.364 1.00 0.00 C ATOM 277 O VAL A 20 2.935 5.997 0.626 1.00 0.00 O ATOM 278 CB VAL A 20 2.538 4.121 2.858 1.00 0.00 C ATOM 279 CG1 VAL A 20 2.842 3.118 1.738 1.00 0.00 C ATOM 280 CG2 VAL A 20 2.641 3.413 4.209 1.00 0.00 C ATOM 0 H VAL A 20 2.199 6.895 3.011 1.00 0.00 H new ATOM 0 HA VAL A 20 4.459 4.935 3.311 1.00 0.00 H new ATOM 0 HB VAL A 20 1.532 4.520 2.725 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.120 2.302 1.774 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.775 3.619 0.772 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.848 2.719 1.870 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.922 2.595 4.247 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.648 3.017 4.336 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.426 4.122 5.009 1.00 0.00 H new ATOM 290 N ASN A 21 5.061 5.613 0.955 1.00 0.00 N ATOM 291 CA ASN A 21 5.375 5.998 -0.445 1.00 0.00 C ATOM 292 C ASN A 21 5.281 4.770 -1.346 1.00 0.00 C ATOM 293 O ASN A 21 6.133 3.903 -1.330 1.00 0.00 O ATOM 294 CB ASN A 21 6.785 6.578 -0.508 1.00 0.00 C ATOM 295 CG ASN A 21 6.848 7.859 0.326 1.00 0.00 C ATOM 296 OD1 ASN A 21 7.877 8.499 0.399 1.00 0.00 O ATOM 297 ND2 ASN A 21 5.782 8.261 0.963 1.00 0.00 N ATOM 0 H ASN A 21 5.860 5.334 1.524 1.00 0.00 H new ATOM 0 HA ASN A 21 4.661 6.748 -0.786 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.506 5.851 -0.133 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.056 6.791 -1.542 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.813 9.113 1.522 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.918 7.723 0.901 1.00 0.00 H new ATOM 304 N ALA A 22 4.246 4.691 -2.133 1.00 0.00 N ATOM 305 CA ALA A 22 4.079 3.525 -3.042 1.00 0.00 C ATOM 306 C ALA A 22 3.462 4.008 -4.352 1.00 0.00 C ATOM 307 O ALA A 22 2.847 5.054 -4.403 1.00 0.00 O ATOM 308 CB ALA A 22 3.148 2.505 -2.388 1.00 0.00 C ATOM 0 H ALA A 22 3.504 5.389 -2.186 1.00 0.00 H new ATOM 0 HA ALA A 22 5.046 3.061 -3.236 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.023 1.649 -3.051 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.579 2.173 -1.443 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.177 2.965 -2.202 1.00 0.00 H new ATOM 314 N MET A 23 3.623 3.267 -5.412 1.00 0.00 N ATOM 315 CA MET A 23 3.043 3.707 -6.707 1.00 0.00 C ATOM 316 C MET A 23 3.620 5.070 -7.043 1.00 0.00 C ATOM 317 O MET A 23 3.094 5.811 -7.849 1.00 0.00 O ATOM 318 CB MET A 23 1.523 3.824 -6.580 1.00 0.00 C ATOM 319 CG MET A 23 0.958 2.601 -5.851 1.00 0.00 C ATOM 320 SD MET A 23 0.985 1.181 -6.970 1.00 0.00 S ATOM 321 CE MET A 23 1.345 -0.095 -5.739 1.00 0.00 C ATOM 0 H MET A 23 4.128 2.381 -5.437 1.00 0.00 H new ATOM 0 HA MET A 23 3.281 2.985 -7.488 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.265 4.732 -6.036 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.073 3.907 -7.569 1.00 0.00 H new ATOM 0 HG2 MET A 23 1.548 2.389 -4.960 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.061 2.799 -5.519 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.733 -0.983 -6.238 1.00 0.00 H new ATOM 0 HE2 MET A 23 2.087 0.279 -5.034 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.431 -0.351 -5.202 1.00 0.00 H new ATOM 331 N GLY A 24 4.692 5.405 -6.403 1.00 0.00 N ATOM 332 CA GLY A 24 5.321 6.729 -6.640 1.00 0.00 C ATOM 333 C GLY A 24 4.425 7.796 -6.018 1.00 0.00 C ATOM 334 O GLY A 24 4.521 8.968 -6.321 1.00 0.00 O ATOM 0 H GLY A 24 5.167 4.817 -5.719 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.317 6.762 -6.197 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.441 6.908 -7.709 1.00 0.00 H new ATOM 338 N LYS A 25 3.542 7.377 -5.153 1.00 0.00 N ATOM 339 CA LYS A 25 2.602 8.324 -4.491 1.00 0.00 C ATOM 340 C LYS A 25 2.797 8.270 -2.977 1.00 0.00 C ATOM 341 O LYS A 25 3.838 7.897 -2.480 1.00 0.00 O ATOM 342 CB LYS A 25 1.163 7.905 -4.822 1.00 0.00 C ATOM 343 CG LYS A 25 0.917 8.005 -6.338 1.00 0.00 C ATOM 344 CD LYS A 25 -0.306 8.890 -6.605 1.00 0.00 C ATOM 345 CE LYS A 25 -0.686 8.808 -8.084 1.00 0.00 C ATOM 346 NZ LYS A 25 -0.895 7.382 -8.466 1.00 0.00 N ATOM 0 H LYS A 25 3.431 6.402 -4.873 1.00 0.00 H new ATOM 0 HA LYS A 25 2.794 9.337 -4.846 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.987 6.884 -4.484 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.459 8.543 -4.289 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.795 8.422 -6.832 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.757 7.011 -6.757 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.143 8.567 -5.986 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.087 9.922 -6.332 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.594 9.382 -8.269 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.100 9.248 -8.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.587 7.328 -9.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.008 6.970 -8.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.252 6.852 -7.646 1.00 0.00 H new ATOM 360 N GLN A 26 1.782 8.638 -2.253 1.00 0.00 N ATOM 361 CA GLN A 26 1.833 8.621 -0.769 1.00 0.00 C ATOM 362 C GLN A 26 0.514 8.013 -0.293 1.00 0.00 C ATOM 363 O GLN A 26 -0.508 8.199 -0.923 1.00 0.00 O ATOM 364 CB GLN A 26 1.969 10.060 -0.269 1.00 0.00 C ATOM 365 CG GLN A 26 3.441 10.499 -0.388 1.00 0.00 C ATOM 366 CD GLN A 26 3.536 11.989 -0.745 1.00 0.00 C ATOM 367 OE1 GLN A 26 4.619 12.520 -0.886 1.00 0.00 O ATOM 368 NE2 GLN A 26 2.447 12.690 -0.896 1.00 0.00 N ATOM 0 H GLN A 26 0.894 8.959 -2.640 1.00 0.00 H new ATOM 0 HA GLN A 26 2.676 8.042 -0.392 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.331 10.723 -0.853 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.638 10.131 0.767 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.959 10.312 0.553 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.942 9.904 -1.152 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.535 12.248 -0.778 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.507 13.681 -1.132 1.00 0.00 H new ATOM 377 N TRP A 27 0.509 7.262 0.774 1.00 0.00 N ATOM 378 CA TRP A 27 -0.773 6.639 1.214 1.00 0.00 C ATOM 379 C TRP A 27 -0.863 6.629 2.736 1.00 0.00 C ATOM 380 O TRP A 27 0.104 6.351 3.416 1.00 0.00 O ATOM 381 CB TRP A 27 -0.809 5.199 0.697 1.00 0.00 C ATOM 382 CG TRP A 27 -0.598 5.195 -0.781 1.00 0.00 C ATOM 383 CD1 TRP A 27 0.604 5.251 -1.402 1.00 0.00 C ATOM 384 CD2 TRP A 27 -1.596 5.131 -1.831 1.00 0.00 C ATOM 385 NE1 TRP A 27 0.400 5.234 -2.771 1.00 0.00 N ATOM 386 CE2 TRP A 27 -0.943 5.160 -3.084 1.00 0.00 C ATOM 387 CE3 TRP A 27 -2.994 5.054 -1.813 1.00 0.00 C ATOM 388 CZ2 TRP A 27 -1.659 5.116 -4.280 1.00 0.00 C ATOM 389 CZ3 TRP A 27 -3.721 5.009 -3.009 1.00 0.00 C ATOM 390 CH2 TRP A 27 -3.055 5.040 -4.242 1.00 0.00 C ATOM 0 H TRP A 27 1.323 7.054 1.353 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.612 7.211 0.819 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -0.037 4.606 1.187 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.767 4.738 0.940 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.564 5.301 -0.910 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.149 5.271 -3.463 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -3.516 5.029 -0.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.140 5.140 -5.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -4.799 4.950 -2.981 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.619 5.005 -5.162 1.00 0.00 H new ATOM 401 N HIS A 28 -2.023 6.888 3.290 1.00 0.00 N ATOM 402 CA HIS A 28 -2.126 6.834 4.772 1.00 0.00 C ATOM 403 C HIS A 28 -1.651 5.442 5.181 1.00 0.00 C ATOM 404 O HIS A 28 -1.972 4.462 4.539 1.00 0.00 O ATOM 405 CB HIS A 28 -3.576 7.014 5.232 1.00 0.00 C ATOM 406 CG HIS A 28 -3.968 8.464 5.172 1.00 0.00 C ATOM 407 ND1 HIS A 28 -4.901 8.929 4.264 1.00 0.00 N ATOM 408 CD2 HIS A 28 -3.582 9.554 5.908 1.00 0.00 C ATOM 409 CE1 HIS A 28 -5.047 10.250 4.470 1.00 0.00 C ATOM 410 NE2 HIS A 28 -4.265 10.683 5.463 1.00 0.00 N ATOM 0 H HIS A 28 -2.880 7.128 2.791 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.532 7.629 5.222 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.241 6.425 4.600 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -3.690 6.641 6.250 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.390 8.371 3.564 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.859 9.539 6.710 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.714 10.883 3.903 1.00 0.00 H new ATOM 418 N VAL A 29 -0.892 5.331 6.221 1.00 0.00 N ATOM 419 CA VAL A 29 -0.411 3.988 6.627 1.00 0.00 C ATOM 420 C VAL A 29 -1.612 3.082 6.883 1.00 0.00 C ATOM 421 O VAL A 29 -1.499 1.872 6.897 1.00 0.00 O ATOM 422 CB VAL A 29 0.431 4.121 7.893 1.00 0.00 C ATOM 423 CG1 VAL A 29 0.507 2.773 8.612 1.00 0.00 C ATOM 424 CG2 VAL A 29 1.837 4.575 7.506 1.00 0.00 C ATOM 0 H VAL A 29 -0.582 6.105 6.808 1.00 0.00 H new ATOM 0 HA VAL A 29 0.200 3.552 5.837 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.025 4.852 8.561 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.109 2.876 9.515 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.498 2.447 8.881 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.963 2.034 7.953 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.448 4.673 8.404 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.287 3.839 6.840 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.781 5.538 6.998 1.00 0.00 H new ATOM 434 N GLU A 30 -2.762 3.660 7.092 1.00 0.00 N ATOM 435 CA GLU A 30 -3.971 2.833 7.357 1.00 0.00 C ATOM 436 C GLU A 30 -4.769 2.622 6.064 1.00 0.00 C ATOM 437 O GLU A 30 -5.764 1.926 6.056 1.00 0.00 O ATOM 438 CB GLU A 30 -4.853 3.536 8.392 1.00 0.00 C ATOM 439 CG GLU A 30 -5.012 5.010 8.012 1.00 0.00 C ATOM 440 CD GLU A 30 -6.163 5.621 8.813 1.00 0.00 C ATOM 441 OE1 GLU A 30 -7.302 5.288 8.526 1.00 0.00 O ATOM 442 OE2 GLU A 30 -5.888 6.412 9.701 1.00 0.00 O ATOM 0 H GLU A 30 -2.916 4.668 7.091 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.656 1.862 7.739 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.830 3.055 8.440 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.407 3.451 9.383 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.087 5.551 8.214 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.209 5.102 6.944 1.00 0.00 H new ATOM 449 N HIS A 31 -4.349 3.214 4.971 1.00 0.00 N ATOM 450 CA HIS A 31 -5.102 3.036 3.688 1.00 0.00 C ATOM 451 C HIS A 31 -4.236 2.306 2.668 1.00 0.00 C ATOM 452 O HIS A 31 -4.718 1.867 1.642 1.00 0.00 O ATOM 453 CB HIS A 31 -5.514 4.402 3.127 1.00 0.00 C ATOM 454 CG HIS A 31 -6.479 5.059 4.077 1.00 0.00 C ATOM 455 ND1 HIS A 31 -6.716 6.432 4.086 1.00 0.00 N ATOM 456 CD2 HIS A 31 -7.288 4.538 5.060 1.00 0.00 C ATOM 457 CE1 HIS A 31 -7.629 6.675 5.044 1.00 0.00 C ATOM 458 NE2 HIS A 31 -8.009 5.560 5.667 1.00 0.00 N ATOM 0 H HIS A 31 -3.523 3.809 4.911 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.996 2.444 3.887 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.635 5.032 2.990 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.976 4.281 2.147 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.353 3.492 5.321 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.009 7.658 5.280 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.684 5.475 6.427 1.00 0.00 H new ATOM 466 N PHE A 32 -2.973 2.135 2.937 1.00 0.00 N ATOM 467 CA PHE A 32 -2.131 1.393 1.965 1.00 0.00 C ATOM 468 C PHE A 32 -2.411 -0.083 2.173 1.00 0.00 C ATOM 469 O PHE A 32 -2.018 -0.669 3.161 1.00 0.00 O ATOM 470 CB PHE A 32 -0.645 1.675 2.184 1.00 0.00 C ATOM 471 CG PHE A 32 0.118 1.168 0.982 1.00 0.00 C ATOM 472 CD1 PHE A 32 -0.148 1.698 -0.289 1.00 0.00 C ATOM 473 CD2 PHE A 32 1.073 0.156 1.129 1.00 0.00 C ATOM 474 CE1 PHE A 32 0.541 1.219 -1.406 1.00 0.00 C ATOM 475 CE2 PHE A 32 1.761 -0.323 0.007 1.00 0.00 C ATOM 476 CZ PHE A 32 1.494 0.208 -1.259 1.00 0.00 C ATOM 0 H PHE A 32 -2.495 2.471 3.773 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.371 1.707 0.949 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.477 2.744 2.317 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.295 1.182 3.091 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.887 2.478 -0.404 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.279 -0.255 2.106 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.337 1.630 -2.383 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.499 -1.104 0.120 1.00 0.00 H new ATOM 0 HZ PHE A 32 2.025 -0.164 -2.123 1.00 0.00 H new ATOM 486 N VAL A 33 -3.137 -0.678 1.274 1.00 0.00 N ATOM 487 CA VAL A 33 -3.505 -2.106 1.440 1.00 0.00 C ATOM 488 C VAL A 33 -3.278 -2.886 0.154 1.00 0.00 C ATOM 489 O VAL A 33 -2.956 -2.344 -0.885 1.00 0.00 O ATOM 490 CB VAL A 33 -4.992 -2.189 1.778 1.00 0.00 C ATOM 491 CG1 VAL A 33 -5.302 -1.393 3.055 1.00 0.00 C ATOM 492 CG2 VAL A 33 -5.797 -1.618 0.606 1.00 0.00 C ATOM 0 H VAL A 33 -3.493 -0.234 0.427 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.886 -2.530 2.230 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.264 -3.231 1.949 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.366 -1.465 3.279 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.728 -1.801 3.887 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.032 -0.347 2.907 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.861 -1.672 0.835 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.513 -0.579 0.442 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.590 -2.197 -0.294 1.00 0.00 H new ATOM 502 N CYS A 34 -3.477 -4.166 0.235 1.00 0.00 N ATOM 503 CA CYS A 34 -3.321 -5.042 -0.951 1.00 0.00 C ATOM 504 C CYS A 34 -4.325 -4.628 -2.026 1.00 0.00 C ATOM 505 O CYS A 34 -5.403 -4.148 -1.733 1.00 0.00 O ATOM 506 CB CYS A 34 -3.592 -6.478 -0.520 1.00 0.00 C ATOM 507 SG CYS A 34 -4.024 -7.496 -1.953 1.00 0.00 S ATOM 0 H CYS A 34 -3.747 -4.652 1.090 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.313 -4.955 -1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.711 -6.889 -0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.404 -6.499 0.207 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.074 -8.746 -1.598 1.00 0.00 H new ATOM 512 N ALA A 35 -3.980 -4.809 -3.269 1.00 0.00 N ATOM 513 CA ALA A 35 -4.908 -4.425 -4.364 1.00 0.00 C ATOM 514 C ALA A 35 -5.783 -5.626 -4.743 1.00 0.00 C ATOM 515 O ALA A 35 -6.238 -5.746 -5.864 1.00 0.00 O ATOM 516 CB ALA A 35 -4.081 -3.985 -5.569 1.00 0.00 C ATOM 0 H ALA A 35 -3.092 -5.208 -3.574 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.553 -3.609 -4.039 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.747 -3.699 -6.383 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.460 -3.133 -5.293 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.444 -4.808 -5.893 1.00 0.00 H new ATOM 522 N LYS A 36 -6.022 -6.517 -3.814 1.00 0.00 N ATOM 523 CA LYS A 36 -6.869 -7.716 -4.115 1.00 0.00 C ATOM 524 C LYS A 36 -7.810 -8.006 -2.943 1.00 0.00 C ATOM 525 O LYS A 36 -8.900 -8.511 -3.125 1.00 0.00 O ATOM 526 CB LYS A 36 -5.970 -8.940 -4.335 1.00 0.00 C ATOM 527 CG LYS A 36 -6.823 -10.167 -4.680 1.00 0.00 C ATOM 528 CD LYS A 36 -7.628 -9.904 -5.960 1.00 0.00 C ATOM 529 CE LYS A 36 -7.929 -11.231 -6.661 1.00 0.00 C ATOM 530 NZ LYS A 36 -9.025 -11.033 -7.651 1.00 0.00 N ATOM 0 H LYS A 36 -5.668 -6.468 -2.859 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.454 -7.512 -5.012 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.263 -8.741 -5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.384 -9.136 -3.437 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.183 -11.039 -4.816 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.499 -10.394 -3.856 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.558 -9.391 -5.717 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.067 -9.249 -6.626 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.034 -11.601 -7.162 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.218 -11.984 -5.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.230 -11.935 -8.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.879 -10.699 -7.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.732 -10.327 -8.357 1.00 0.00 H new ATOM 544 N CYS A 37 -7.390 -7.718 -1.740 1.00 0.00 N ATOM 545 CA CYS A 37 -8.253 -8.009 -0.553 1.00 0.00 C ATOM 546 C CYS A 37 -8.392 -6.762 0.320 1.00 0.00 C ATOM 547 O CYS A 37 -9.267 -6.680 1.157 1.00 0.00 O ATOM 548 CB CYS A 37 -7.598 -9.119 0.263 1.00 0.00 C ATOM 549 SG CYS A 37 -6.020 -8.518 0.905 1.00 0.00 S ATOM 0 H CYS A 37 -6.487 -7.294 -1.526 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.243 -8.315 -0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.250 -9.418 1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.441 -10.001 -0.358 1.00 0.00 H new ATOM 0 HG CYS A 37 -5.197 -8.319 -0.082 1.00 0.00 H new ATOM 554 N GLU A 38 -7.538 -5.794 0.134 1.00 0.00 N ATOM 555 CA GLU A 38 -7.617 -4.556 0.948 1.00 0.00 C ATOM 556 C GLU A 38 -7.130 -4.828 2.370 1.00 0.00 C ATOM 557 O GLU A 38 -7.748 -4.422 3.334 1.00 0.00 O ATOM 558 CB GLU A 38 -9.057 -4.024 0.982 1.00 0.00 C ATOM 559 CG GLU A 38 -9.706 -4.182 -0.401 1.00 0.00 C ATOM 560 CD GLU A 38 -10.745 -3.079 -0.611 1.00 0.00 C ATOM 561 OE1 GLU A 38 -11.889 -3.292 -0.246 1.00 0.00 O ATOM 562 OE2 GLU A 38 -10.379 -2.040 -1.135 1.00 0.00 O ATOM 0 H GLU A 38 -6.784 -5.811 -0.553 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.977 -3.802 0.490 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.637 -4.566 1.729 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.059 -2.975 1.277 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.944 -4.131 -1.179 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.179 -5.161 -0.482 1.00 0.00 H new ATOM 569 N LYS A 39 -6.007 -5.482 2.506 1.00 0.00 N ATOM 570 CA LYS A 39 -5.452 -5.745 3.864 1.00 0.00 C ATOM 571 C LYS A 39 -4.324 -4.729 4.111 1.00 0.00 C ATOM 572 O LYS A 39 -3.297 -4.795 3.463 1.00 0.00 O ATOM 573 CB LYS A 39 -4.889 -7.168 3.928 1.00 0.00 C ATOM 574 CG LYS A 39 -4.757 -7.608 5.395 1.00 0.00 C ATOM 575 CD LYS A 39 -3.341 -7.323 5.902 1.00 0.00 C ATOM 576 CE LYS A 39 -3.206 -7.812 7.344 1.00 0.00 C ATOM 577 NZ LYS A 39 -3.119 -9.300 7.359 1.00 0.00 N ATOM 0 H LYS A 39 -5.450 -5.846 1.733 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.230 -5.647 4.621 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.544 -7.853 3.390 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.916 -7.207 3.438 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.485 -7.078 6.009 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.977 -8.672 5.485 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.609 -7.823 5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.133 -6.254 5.848 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.317 -7.381 7.804 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.062 -7.481 7.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.826 -9.621 8.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.049 -9.704 7.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.421 -9.614 6.655 1.00 0.00 H new ATOM 591 N PRO A 40 -4.549 -3.789 5.002 1.00 0.00 N ATOM 592 CA PRO A 40 -3.562 -2.731 5.284 1.00 0.00 C ATOM 593 C PRO A 40 -2.325 -3.270 5.990 1.00 0.00 C ATOM 594 O PRO A 40 -2.403 -4.047 6.920 1.00 0.00 O ATOM 595 CB PRO A 40 -4.290 -1.748 6.204 1.00 0.00 C ATOM 596 CG PRO A 40 -5.636 -2.390 6.600 1.00 0.00 C ATOM 597 CD PRO A 40 -5.789 -3.694 5.798 1.00 0.00 C ATOM 0 HA PRO A 40 -3.209 -2.276 4.358 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.691 -1.537 7.090 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.454 -0.798 5.696 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.661 -2.595 7.670 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.461 -1.711 6.386 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -5.903 -4.554 6.458 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.670 -3.664 5.157 1.00 0.00 H new ATOM 605 N PHE A 41 -1.183 -2.817 5.566 1.00 0.00 N ATOM 606 CA PHE A 41 0.088 -3.247 6.222 1.00 0.00 C ATOM 607 C PHE A 41 0.492 -2.193 7.252 1.00 0.00 C ATOM 608 O PHE A 41 1.558 -1.616 7.174 1.00 0.00 O ATOM 609 CB PHE A 41 1.209 -3.386 5.193 1.00 0.00 C ATOM 610 CG PHE A 41 0.639 -3.823 3.873 1.00 0.00 C ATOM 611 CD1 PHE A 41 0.047 -2.885 3.022 1.00 0.00 C ATOM 612 CD2 PHE A 41 0.719 -5.164 3.492 1.00 0.00 C ATOM 613 CE1 PHE A 41 -0.466 -3.290 1.785 1.00 0.00 C ATOM 614 CE2 PHE A 41 0.205 -5.570 2.260 1.00 0.00 C ATOM 615 CZ PHE A 41 -0.387 -4.636 1.403 1.00 0.00 C ATOM 0 H PHE A 41 -1.070 -2.164 4.790 1.00 0.00 H new ATOM 0 HA PHE A 41 -0.072 -4.213 6.700 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.729 -2.435 5.078 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.945 -4.112 5.540 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.014 -1.849 3.319 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.178 -5.886 4.150 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.922 -2.566 1.126 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.264 -6.608 1.967 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.782 -4.952 0.449 1.00 0.00 H new ATOM 625 N LEU A 42 -0.349 -1.931 8.211 1.00 0.00 N ATOM 626 CA LEU A 42 -0.010 -0.905 9.241 1.00 0.00 C ATOM 627 C LEU A 42 1.473 -1.018 9.598 1.00 0.00 C ATOM 628 O LEU A 42 2.223 -0.067 9.498 1.00 0.00 O ATOM 629 CB LEU A 42 -0.854 -1.155 10.494 1.00 0.00 C ATOM 630 CG LEU A 42 -2.199 -0.435 10.353 1.00 0.00 C ATOM 631 CD1 LEU A 42 -2.889 -0.922 9.093 1.00 0.00 C ATOM 632 CD2 LEU A 42 -3.086 -0.740 11.561 1.00 0.00 C ATOM 0 H LEU A 42 -1.257 -2.381 8.329 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.216 0.092 8.851 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.014 -2.224 10.631 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.328 -0.796 11.378 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.029 0.640 10.297 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.848 -0.415 8.984 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.263 -0.704 8.228 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.053 -1.997 9.160 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.040 -0.224 11.452 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.260 -1.814 11.623 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.591 -0.400 12.471 1.00 0.00 H new ATOM 644 N GLY A 43 1.898 -2.180 10.001 1.00 0.00 N ATOM 645 CA GLY A 43 3.334 -2.379 10.355 1.00 0.00 C ATOM 646 C GLY A 43 3.826 -3.691 9.746 1.00 0.00 C ATOM 647 O GLY A 43 4.679 -4.361 10.297 1.00 0.00 O ATOM 0 H GLY A 43 1.311 -3.008 10.102 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.931 -1.546 9.984 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.454 -2.400 11.438 1.00 0.00 H new ATOM 651 N HIS A 44 3.287 -4.068 8.616 1.00 0.00 N ATOM 652 CA HIS A 44 3.712 -5.348 7.967 1.00 0.00 C ATOM 653 C HIS A 44 4.434 -5.059 6.644 1.00 0.00 C ATOM 654 O HIS A 44 4.628 -3.921 6.261 1.00 0.00 O ATOM 655 CB HIS A 44 2.475 -6.211 7.690 1.00 0.00 C ATOM 656 CG HIS A 44 2.106 -6.985 8.926 1.00 0.00 C ATOM 657 ND1 HIS A 44 1.585 -8.268 8.866 1.00 0.00 N ATOM 658 CD2 HIS A 44 2.174 -6.672 10.261 1.00 0.00 C ATOM 659 CE1 HIS A 44 1.363 -8.676 10.128 1.00 0.00 C ATOM 660 NE2 HIS A 44 1.704 -7.741 11.018 1.00 0.00 N ATOM 0 H HIS A 44 2.570 -3.546 8.113 1.00 0.00 H new ATOM 0 HA HIS A 44 4.392 -5.876 8.635 1.00 0.00 H new ATOM 0 HB2 HIS A 44 1.641 -5.580 7.383 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.676 -6.897 6.867 1.00 0.00 H new ATOM 0 HD2 HIS A 44 2.537 -5.738 10.663 1.00 0.00 H new ATOM 0 HE1 HIS A 44 0.958 -9.642 10.390 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.635 -7.798 12.034 1.00 0.00 H new ATOM 668 N ARG A 45 4.829 -6.093 5.948 1.00 0.00 N ATOM 669 CA ARG A 45 5.541 -5.917 4.646 1.00 0.00 C ATOM 670 C ARG A 45 4.534 -6.096 3.503 1.00 0.00 C ATOM 671 O ARG A 45 3.802 -7.064 3.462 1.00 0.00 O ATOM 672 CB ARG A 45 6.663 -6.976 4.559 1.00 0.00 C ATOM 673 CG ARG A 45 6.888 -7.449 3.115 1.00 0.00 C ATOM 674 CD ARG A 45 7.427 -6.302 2.264 1.00 0.00 C ATOM 675 NE ARG A 45 8.813 -5.970 2.696 1.00 0.00 N ATOM 676 CZ ARG A 45 9.579 -5.243 1.928 1.00 0.00 C ATOM 677 NH1 ARG A 45 9.131 -4.808 0.783 1.00 0.00 N ATOM 678 NH2 ARG A 45 10.794 -4.952 2.307 1.00 0.00 N ATOM 0 H ARG A 45 4.687 -7.063 6.229 1.00 0.00 H new ATOM 0 HA ARG A 45 5.981 -4.923 4.571 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.589 -6.558 4.953 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.407 -7.830 5.186 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.591 -8.282 3.103 1.00 0.00 H new ATOM 0 HG3 ARG A 45 5.952 -7.815 2.694 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.421 -6.583 1.211 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.784 -5.427 2.365 1.00 0.00 H new ATOM 0 HE ARG A 45 9.164 -6.310 3.591 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.182 -5.036 0.487 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.730 -4.240 0.184 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.144 -5.293 3.202 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.393 -4.384 1.708 1.00 0.00 H new ATOM 692 N HIS A 46 4.487 -5.173 2.575 1.00 0.00 N ATOM 693 CA HIS A 46 3.523 -5.302 1.439 1.00 0.00 C ATOM 694 C HIS A 46 4.244 -5.801 0.193 1.00 0.00 C ATOM 695 O HIS A 46 5.445 -5.979 0.175 1.00 0.00 O ATOM 696 CB HIS A 46 2.900 -3.945 1.122 1.00 0.00 C ATOM 697 CG HIS A 46 3.958 -2.881 1.199 1.00 0.00 C ATOM 698 ND1 HIS A 46 4.299 -2.258 2.390 1.00 0.00 N ATOM 699 CD2 HIS A 46 4.763 -2.320 0.238 1.00 0.00 C ATOM 700 CE1 HIS A 46 5.270 -1.369 2.118 1.00 0.00 C ATOM 701 NE2 HIS A 46 5.592 -1.366 0.821 1.00 0.00 N ATOM 0 H HIS A 46 5.073 -4.338 2.555 1.00 0.00 H new ATOM 0 HA HIS A 46 2.747 -6.010 1.730 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.455 -3.960 0.127 1.00 0.00 H new ATOM 0 HB3 HIS A 46 2.097 -3.727 1.827 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.754 -2.580 -0.810 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.734 -0.734 2.858 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.294 -0.789 0.358 1.00 0.00 H new ATOM 709 N TYR A 47 3.498 -6.037 -0.848 1.00 0.00 N ATOM 710 CA TYR A 47 4.092 -6.539 -2.114 1.00 0.00 C ATOM 711 C TYR A 47 3.479 -5.762 -3.289 1.00 0.00 C ATOM 712 O TYR A 47 2.293 -5.502 -3.317 1.00 0.00 O ATOM 713 CB TYR A 47 3.779 -8.029 -2.200 1.00 0.00 C ATOM 714 CG TYR A 47 4.047 -8.634 -0.838 1.00 0.00 C ATOM 715 CD1 TYR A 47 3.165 -8.386 0.225 1.00 0.00 C ATOM 716 CD2 TYR A 47 5.193 -9.406 -0.623 1.00 0.00 C ATOM 717 CE1 TYR A 47 3.427 -8.910 1.492 1.00 0.00 C ATOM 718 CE2 TYR A 47 5.457 -9.922 0.653 1.00 0.00 C ATOM 719 CZ TYR A 47 4.574 -9.675 1.706 1.00 0.00 C ATOM 720 OH TYR A 47 4.844 -10.177 2.964 1.00 0.00 O ATOM 0 H TYR A 47 2.487 -5.901 -0.874 1.00 0.00 H new ATOM 0 HA TYR A 47 5.172 -6.395 -2.147 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.740 -8.186 -2.491 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.398 -8.507 -2.959 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.281 -7.788 0.062 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.873 -9.604 -1.438 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.742 -8.723 2.306 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.346 -10.512 0.822 1.00 0.00 H new ATOM 0 HH TYR A 47 4.077 -10.015 3.552 1.00 0.00 H new ATOM 730 N GLU A 48 4.288 -5.354 -4.236 1.00 0.00 N ATOM 731 CA GLU A 48 3.761 -4.549 -5.387 1.00 0.00 C ATOM 732 C GLU A 48 3.750 -5.363 -6.678 1.00 0.00 C ATOM 733 O GLU A 48 4.588 -6.213 -6.905 1.00 0.00 O ATOM 734 CB GLU A 48 4.656 -3.320 -5.583 1.00 0.00 C ATOM 735 CG GLU A 48 4.252 -2.226 -4.595 1.00 0.00 C ATOM 736 CD GLU A 48 5.358 -1.172 -4.516 1.00 0.00 C ATOM 737 OE1 GLU A 48 6.192 -1.148 -5.407 1.00 0.00 O ATOM 738 OE2 GLU A 48 5.353 -0.405 -3.567 1.00 0.00 O ATOM 0 H GLU A 48 5.290 -5.542 -4.264 1.00 0.00 H new ATOM 0 HA GLU A 48 2.737 -4.253 -5.159 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.701 -3.591 -5.433 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.566 -2.952 -6.605 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.317 -1.764 -4.911 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.077 -2.658 -3.610 1.00 0.00 H new ATOM 745 N ARG A 49 2.801 -5.087 -7.535 1.00 0.00 N ATOM 746 CA ARG A 49 2.723 -5.819 -8.833 1.00 0.00 C ATOM 747 C ARG A 49 2.040 -4.952 -9.895 1.00 0.00 C ATOM 748 O ARG A 49 0.950 -4.451 -9.700 1.00 0.00 O ATOM 749 CB ARG A 49 1.907 -7.097 -8.663 1.00 0.00 C ATOM 750 CG ARG A 49 1.889 -7.870 -9.998 1.00 0.00 C ATOM 751 CD ARG A 49 0.443 -8.043 -10.466 1.00 0.00 C ATOM 752 NE ARG A 49 -0.426 -8.318 -9.287 1.00 0.00 N ATOM 753 CZ ARG A 49 -0.070 -9.189 -8.385 1.00 0.00 C ATOM 754 NH1 ARG A 49 0.920 -10.007 -8.611 1.00 0.00 N ATOM 755 NH2 ARG A 49 -0.746 -9.279 -7.278 1.00 0.00 N ATOM 0 H ARG A 49 2.076 -4.385 -7.391 1.00 0.00 H new ATOM 0 HA ARG A 49 3.739 -6.059 -9.148 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.339 -7.716 -7.877 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.890 -6.855 -8.356 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.464 -7.331 -10.751 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.361 -8.844 -9.873 1.00 0.00 H new ATOM 0 HD2 ARG A 49 0.105 -7.143 -10.980 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.376 -8.863 -11.181 1.00 0.00 H new ATOM 0 HE ARG A 49 -1.310 -7.819 -9.185 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.421 -9.968 -9.498 1.00 0.00 H new ATOM 0 HH12 ARG A 49 1.193 -10.686 -7.900 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -1.549 -8.670 -7.120 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -0.473 -9.958 -6.568 1.00 0.00 H new ATOM 769 N LYS A 50 2.672 -4.791 -11.025 1.00 0.00 N ATOM 770 CA LYS A 50 2.074 -3.983 -12.122 1.00 0.00 C ATOM 771 C LYS A 50 1.716 -2.604 -11.601 1.00 0.00 C ATOM 772 O LYS A 50 0.862 -1.927 -12.139 1.00 0.00 O ATOM 773 CB LYS A 50 0.811 -4.672 -12.652 1.00 0.00 C ATOM 774 CG LYS A 50 1.186 -5.937 -13.440 1.00 0.00 C ATOM 775 CD LYS A 50 0.087 -6.259 -14.458 1.00 0.00 C ATOM 776 CE LYS A 50 -1.189 -6.677 -13.725 1.00 0.00 C ATOM 777 NZ LYS A 50 -1.801 -5.487 -13.070 1.00 0.00 N ATOM 0 H LYS A 50 3.587 -5.190 -11.236 1.00 0.00 H new ATOM 0 HA LYS A 50 2.798 -3.891 -12.931 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.155 -4.933 -11.822 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.256 -3.987 -13.293 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.137 -5.789 -13.952 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.319 -6.776 -12.757 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.110 -5.388 -15.083 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.416 -7.059 -15.121 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.895 -7.122 -14.427 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.959 -7.438 -12.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.837 -5.569 -13.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.485 -5.435 -12.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.508 -4.625 -13.573 1.00 0.00 H new ATOM 791 N GLY A 51 2.360 -2.174 -10.561 1.00 0.00 N ATOM 792 CA GLY A 51 2.048 -0.830 -10.021 1.00 0.00 C ATOM 793 C GLY A 51 0.838 -0.929 -9.102 1.00 0.00 C ATOM 794 O GLY A 51 0.047 -0.015 -8.989 1.00 0.00 O ATOM 0 H GLY A 51 3.085 -2.691 -10.063 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.905 -0.437 -9.473 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.845 -0.135 -10.836 1.00 0.00 H new ATOM 798 N LEU A 52 0.691 -2.042 -8.450 1.00 0.00 N ATOM 799 CA LEU A 52 -0.456 -2.228 -7.523 1.00 0.00 C ATOM 800 C LEU A 52 0.005 -3.047 -6.325 1.00 0.00 C ATOM 801 O LEU A 52 0.799 -3.958 -6.450 1.00 0.00 O ATOM 802 CB LEU A 52 -1.592 -2.960 -8.241 1.00 0.00 C ATOM 803 CG LEU A 52 -2.410 -1.974 -9.073 1.00 0.00 C ATOM 804 CD1 LEU A 52 -3.491 -2.748 -9.830 1.00 0.00 C ATOM 805 CD2 LEU A 52 -3.060 -0.930 -8.151 1.00 0.00 C ATOM 0 H LEU A 52 1.322 -2.840 -8.519 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.818 -1.256 -7.189 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.183 -3.739 -8.885 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.235 -3.453 -7.512 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.762 -1.459 -9.782 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.083 -2.055 -10.428 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.022 -3.483 -10.484 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.140 -3.258 -9.118 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.642 -0.229 -8.749 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.715 -1.431 -7.439 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.284 -0.388 -7.611 1.00 0.00 H new ATOM 817 N ALA A 53 -0.472 -2.720 -5.162 1.00 0.00 N ATOM 818 CA ALA A 53 -0.043 -3.470 -3.952 1.00 0.00 C ATOM 819 C ALA A 53 -0.764 -4.808 -3.866 1.00 0.00 C ATOM 820 O ALA A 53 -1.867 -4.971 -4.346 1.00 0.00 O ATOM 821 CB ALA A 53 -0.380 -2.663 -2.702 1.00 0.00 C ATOM 0 H ALA A 53 -1.140 -1.967 -4.995 1.00 0.00 H new ATOM 0 HA ALA A 53 1.032 -3.639 -4.020 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.065 -3.215 -1.817 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.139 -1.705 -2.736 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -1.456 -2.492 -2.659 1.00 0.00 H new ATOM 827 N TYR A 54 -0.149 -5.761 -3.229 1.00 0.00 N ATOM 828 CA TYR A 54 -0.788 -7.089 -3.070 1.00 0.00 C ATOM 829 C TYR A 54 -0.229 -7.746 -1.824 1.00 0.00 C ATOM 830 O TYR A 54 0.947 -7.670 -1.563 1.00 0.00 O ATOM 831 CB TYR A 54 -0.467 -7.966 -4.269 1.00 0.00 C ATOM 832 CG TYR A 54 -1.300 -7.537 -5.436 1.00 0.00 C ATOM 833 CD1 TYR A 54 -2.608 -8.009 -5.577 1.00 0.00 C ATOM 834 CD2 TYR A 54 -0.759 -6.672 -6.385 1.00 0.00 C ATOM 835 CE1 TYR A 54 -3.377 -7.604 -6.678 1.00 0.00 C ATOM 836 CE2 TYR A 54 -1.519 -6.272 -7.476 1.00 0.00 C ATOM 837 CZ TYR A 54 -2.829 -6.734 -7.629 1.00 0.00 C ATOM 838 OH TYR A 54 -3.581 -6.335 -8.714 1.00 0.00 O ATOM 0 H TYR A 54 0.776 -5.674 -2.809 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.868 -6.966 -2.991 1.00 0.00 H new ATOM 0 HB2 TYR A 54 0.592 -7.890 -4.516 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -0.664 -9.011 -4.032 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -3.024 -8.682 -4.842 1.00 0.00 H new ATOM 0 HD2 TYR A 54 0.253 -6.312 -6.272 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.389 -7.962 -6.792 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.096 -5.601 -8.209 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.051 -5.731 -9.275 1.00 0.00 H new ATOM 848 N CYS A 55 -1.039 -8.399 -1.048 1.00 0.00 N ATOM 849 CA CYS A 55 -0.480 -9.049 0.159 1.00 0.00 C ATOM 850 C CYS A 55 0.620 -10.017 -0.282 1.00 0.00 C ATOM 851 O CYS A 55 0.836 -10.232 -1.459 1.00 0.00 O ATOM 852 CB CYS A 55 -1.556 -9.851 0.888 1.00 0.00 C ATOM 853 SG CYS A 55 -2.797 -8.737 1.571 1.00 0.00 S ATOM 0 H CYS A 55 -2.043 -8.510 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 55 -0.092 -8.281 0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -2.026 -10.554 0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -1.104 -10.439 1.687 1.00 0.00 H new ATOM 0 HG CYS A 55 -3.974 -9.082 1.140 1.00 0.00 H new ATOM 858 N GLU A 56 1.303 -10.615 0.649 1.00 0.00 N ATOM 859 CA GLU A 56 2.375 -11.587 0.280 1.00 0.00 C ATOM 860 C GLU A 56 1.755 -12.765 -0.477 1.00 0.00 C ATOM 861 O GLU A 56 2.359 -13.345 -1.357 1.00 0.00 O ATOM 862 CB GLU A 56 3.043 -12.128 1.555 1.00 0.00 C ATOM 863 CG GLU A 56 4.471 -12.625 1.248 1.00 0.00 C ATOM 864 CD GLU A 56 4.528 -14.150 1.377 1.00 0.00 C ATOM 865 OE1 GLU A 56 4.071 -14.819 0.464 1.00 0.00 O ATOM 866 OE2 GLU A 56 5.029 -14.621 2.385 1.00 0.00 O ATOM 0 H GLU A 56 1.169 -10.476 1.650 1.00 0.00 H new ATOM 0 HA GLU A 56 3.113 -11.083 -0.344 1.00 0.00 H new ATOM 0 HB2 GLU A 56 3.079 -11.346 2.314 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.448 -12.944 1.966 1.00 0.00 H new ATOM 0 HG2 GLU A 56 4.762 -12.325 0.241 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.181 -12.166 1.935 1.00 0.00 H new ATOM 873 N THR A 57 0.558 -13.137 -0.114 1.00 0.00 N ATOM 874 CA THR A 57 -0.110 -14.296 -0.773 1.00 0.00 C ATOM 875 C THR A 57 -0.850 -13.861 -2.033 1.00 0.00 C ATOM 876 O THR A 57 -0.774 -14.515 -3.051 1.00 0.00 O ATOM 877 CB THR A 57 -1.102 -14.932 0.203 1.00 0.00 C ATOM 878 OG1 THR A 57 -0.394 -15.467 1.312 1.00 0.00 O ATOM 879 CG2 THR A 57 -1.871 -16.051 -0.502 1.00 0.00 C ATOM 0 H THR A 57 0.009 -12.684 0.617 1.00 0.00 H new ATOM 0 HA THR A 57 0.656 -15.018 -1.056 1.00 0.00 H new ATOM 0 HB THR A 57 -1.806 -14.176 0.550 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.028 -15.873 1.939 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.577 -16.503 0.195 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.414 -15.639 -1.353 1.00 0.00 H new ATOM 0 HG23 THR A 57 -1.171 -16.810 -0.851 1.00 0.00 H new ATOM 887 N HIS A 58 -1.566 -12.777 -1.989 1.00 0.00 N ATOM 888 CA HIS A 58 -2.294 -12.355 -3.203 1.00 0.00 C ATOM 889 C HIS A 58 -1.270 -11.952 -4.246 1.00 0.00 C ATOM 890 O HIS A 58 -1.365 -12.320 -5.398 1.00 0.00 O ATOM 891 CB HIS A 58 -3.232 -11.198 -2.872 1.00 0.00 C ATOM 892 CG HIS A 58 -4.247 -11.682 -1.862 1.00 0.00 C ATOM 893 ND1 HIS A 58 -4.679 -10.926 -0.769 1.00 0.00 N ATOM 894 CD2 HIS A 58 -4.923 -12.876 -1.769 1.00 0.00 C ATOM 895 CE1 HIS A 58 -5.568 -11.674 -0.089 1.00 0.00 C ATOM 896 NE2 HIS A 58 -5.751 -12.867 -0.654 1.00 0.00 N ATOM 0 H HIS A 58 -1.676 -12.174 -1.174 1.00 0.00 H new ATOM 0 HA HIS A 58 -2.905 -13.170 -3.590 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.669 -10.356 -2.470 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -3.732 -10.845 -3.774 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -4.825 -13.699 -2.461 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -6.073 -11.346 0.808 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -6.368 -13.614 -0.335 1.00 0.00 H new ATOM 904 N TYR A 59 -0.259 -11.242 -3.847 1.00 0.00 N ATOM 905 CA TYR A 59 0.783 -10.865 -4.810 1.00 0.00 C ATOM 906 C TYR A 59 1.232 -12.124 -5.505 1.00 0.00 C ATOM 907 O TYR A 59 1.215 -12.244 -6.714 1.00 0.00 O ATOM 908 CB TYR A 59 1.965 -10.285 -4.049 1.00 0.00 C ATOM 909 CG TYR A 59 3.139 -10.122 -4.982 1.00 0.00 C ATOM 910 CD1 TYR A 59 2.931 -9.730 -6.305 1.00 0.00 C ATOM 911 CD2 TYR A 59 4.437 -10.371 -4.522 1.00 0.00 C ATOM 912 CE1 TYR A 59 4.012 -9.585 -7.167 1.00 0.00 C ATOM 913 CE2 TYR A 59 5.525 -10.222 -5.387 1.00 0.00 C ATOM 914 CZ TYR A 59 5.312 -9.829 -6.712 1.00 0.00 C ATOM 915 OH TYR A 59 6.383 -9.684 -7.571 1.00 0.00 O ATOM 0 H TYR A 59 -0.116 -10.910 -2.893 1.00 0.00 H new ATOM 0 HA TYR A 59 0.407 -10.133 -5.525 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.695 -9.321 -3.617 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.234 -10.941 -3.221 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.929 -9.539 -6.660 1.00 0.00 H new ATOM 0 HD2 TYR A 59 4.598 -10.678 -3.499 1.00 0.00 H new ATOM 0 HE1 TYR A 59 3.848 -9.283 -8.191 1.00 0.00 H new ATOM 0 HE2 TYR A 59 6.528 -10.410 -5.033 1.00 0.00 H new ATOM 0 HH TYR A 59 7.214 -9.891 -7.095 1.00 0.00 H new ATOM 925 N ASN A 60 1.640 -13.065 -4.722 1.00 0.00 N ATOM 926 CA ASN A 60 2.107 -14.339 -5.287 1.00 0.00 C ATOM 927 C ASN A 60 0.932 -15.069 -5.933 1.00 0.00 C ATOM 928 O ASN A 60 1.040 -15.587 -7.026 1.00 0.00 O ATOM 929 CB ASN A 60 2.711 -15.206 -4.183 1.00 0.00 C ATOM 930 CG ASN A 60 4.120 -14.709 -3.851 1.00 0.00 C ATOM 931 OD1 ASN A 60 5.069 -15.030 -4.538 1.00 0.00 O ATOM 932 ND2 ASN A 60 4.296 -13.933 -2.818 1.00 0.00 N ATOM 0 H ASN A 60 1.670 -13.004 -3.704 1.00 0.00 H new ATOM 0 HA ASN A 60 2.870 -14.142 -6.040 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.083 -15.169 -3.293 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.748 -16.247 -4.504 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.230 -13.596 -2.587 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.499 -13.663 -2.241 1.00 0.00 H new ATOM 939 N GLN A 61 -0.198 -15.103 -5.280 1.00 0.00 N ATOM 940 CA GLN A 61 -1.367 -15.794 -5.898 1.00 0.00 C ATOM 941 C GLN A 61 -1.579 -15.187 -7.275 1.00 0.00 C ATOM 942 O GLN A 61 -1.908 -15.857 -8.233 1.00 0.00 O ATOM 943 CB GLN A 61 -2.625 -15.576 -5.053 1.00 0.00 C ATOM 944 CG GLN A 61 -3.731 -16.525 -5.520 1.00 0.00 C ATOM 945 CD GLN A 61 -4.822 -16.604 -4.451 1.00 0.00 C ATOM 946 OE1 GLN A 61 -5.469 -15.620 -4.153 1.00 0.00 O ATOM 947 NE2 GLN A 61 -5.056 -17.742 -3.856 1.00 0.00 N ATOM 0 H GLN A 61 -0.362 -14.690 -4.362 1.00 0.00 H new ATOM 0 HA GLN A 61 -1.178 -16.866 -5.962 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -2.403 -15.751 -4.000 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -2.959 -14.542 -5.140 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -4.154 -16.172 -6.461 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -3.319 -17.516 -5.708 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -4.513 -18.569 -4.105 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -5.781 -17.804 -3.142 1.00 0.00 H new ATOM 956 N LEU A 62 -1.379 -13.909 -7.362 1.00 0.00 N ATOM 957 CA LEU A 62 -1.544 -13.199 -8.655 1.00 0.00 C ATOM 958 C LEU A 62 -0.344 -13.496 -9.556 1.00 0.00 C ATOM 959 O LEU A 62 -0.465 -13.590 -10.761 1.00 0.00 O ATOM 960 CB LEU A 62 -1.604 -11.691 -8.389 1.00 0.00 C ATOM 961 CG LEU A 62 -3.055 -11.231 -8.142 1.00 0.00 C ATOM 962 CD1 LEU A 62 -3.339 -11.123 -6.643 1.00 0.00 C ATOM 963 CD2 LEU A 62 -3.279 -9.862 -8.793 1.00 0.00 C ATOM 0 H LEU A 62 -1.104 -13.315 -6.580 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.460 -13.532 -9.142 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.989 -11.446 -7.523 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.187 -11.151 -9.239 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.729 -11.968 -8.579 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.368 -10.797 -6.490 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.193 -12.096 -6.174 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.659 -10.399 -6.195 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -4.305 -9.539 -8.617 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.591 -9.136 -8.360 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.101 -9.936 -9.866 1.00 0.00 H new ATOM 975 N PHE A 63 0.817 -13.619 -8.979 1.00 0.00 N ATOM 976 CA PHE A 63 2.034 -13.884 -9.800 1.00 0.00 C ATOM 977 C PHE A 63 3.096 -14.581 -8.954 1.00 0.00 C ATOM 978 O PHE A 63 3.256 -15.785 -8.995 1.00 0.00 O ATOM 979 CB PHE A 63 2.594 -12.548 -10.302 1.00 0.00 C ATOM 980 CG PHE A 63 1.931 -12.174 -11.603 1.00 0.00 C ATOM 981 CD1 PHE A 63 2.465 -12.615 -12.820 1.00 0.00 C ATOM 982 CD2 PHE A 63 0.780 -11.387 -11.588 1.00 0.00 C ATOM 983 CE1 PHE A 63 1.842 -12.264 -14.023 1.00 0.00 C ATOM 984 CE2 PHE A 63 0.155 -11.034 -12.790 1.00 0.00 C ATOM 985 CZ PHE A 63 0.687 -11.473 -14.009 1.00 0.00 C ATOM 0 H PHE A 63 0.978 -13.548 -7.974 1.00 0.00 H new ATOM 0 HA PHE A 63 1.769 -14.525 -10.641 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.423 -11.769 -9.559 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.672 -12.624 -10.441 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.356 -13.225 -12.830 1.00 0.00 H new ATOM 0 HD2 PHE A 63 0.370 -11.049 -10.648 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.252 -12.603 -14.963 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -0.736 -10.424 -12.777 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.207 -11.202 -14.937 1.00 0.00 H new ATOM 995 N GLY A 64 3.828 -13.821 -8.196 1.00 0.00 N ATOM 996 CA GLY A 64 4.900 -14.415 -7.345 1.00 0.00 C ATOM 997 C GLY A 64 6.169 -14.599 -8.176 1.00 0.00 C ATOM 998 O GLY A 64 6.942 -15.510 -7.955 1.00 0.00 O ATOM 0 H GLY A 64 3.733 -12.808 -8.126 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.102 -13.767 -6.492 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.572 -15.375 -6.946 1.00 0.00 H new