USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 459 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -173:sc= -0.0019 (180deg=-0.0524) USER MOD Single : A 17 LYS NZ :NH3+ -144:sc= 0.986 (180deg=-0.507!) USER MOD Single : A 20 SER OG : rot -7:sc= 0.219 USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0255 X(o=-0.026,f=0) USER MOD Single : A 35 TYR OH : rot -38:sc= 0.683 USER MOD Single : A 36 SER OG : rot -73:sc= 1.12 USER MOD Single : A 41 ASN : amide:sc= -1.17 K(o=-1.2,f=-6.9!) USER MOD Single : A 43 ASN : amide:sc= 2.74 K(o=2.7,f=-7!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.212 USER MOD Single : A 54 THR OG1 : rot 75:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.746 -7.817 7.261 1.00 0.64 N ATOM 12 CA ALA A 2 6.130 -8.560 6.160 1.00 0.70 C ATOM 13 C ALA A 2 6.913 -8.508 4.839 1.00 0.63 C ATOM 14 O ALA A 2 7.129 -7.432 4.300 1.00 0.82 O ATOM 15 CB ALA A 2 4.723 -7.992 5.948 1.00 1.02 C ATOM 0 HA ALA A 2 6.116 -9.612 6.444 1.00 0.70 H new ATOM 0 HB1 ALA A 2 4.235 -8.525 5.132 1.00 1.02 H new ATOM 0 HB2 ALA A 2 4.140 -8.113 6.861 1.00 1.02 H new ATOM 0 HB3 ALA A 2 4.792 -6.933 5.700 1.00 1.02 H new ATOM 21 N LYS A 3 7.290 -9.664 4.281 1.00 0.76 N ATOM 22 CA LYS A 3 8.047 -9.766 3.032 1.00 0.71 C ATOM 23 C LYS A 3 7.512 -8.822 1.940 1.00 0.54 C ATOM 24 O LYS A 3 8.250 -7.997 1.401 1.00 0.50 O ATOM 25 CB LYS A 3 8.076 -11.240 2.571 1.00 0.94 C ATOM 26 CG LYS A 3 9.499 -11.821 2.579 1.00 1.19 C ATOM 27 CD LYS A 3 9.492 -13.344 2.347 1.00 1.77 C ATOM 28 CE LYS A 3 9.457 -14.155 3.653 1.00 3.12 C ATOM 29 NZ LYS A 3 10.766 -14.168 4.343 1.00 3.88 N ATOM 0 H LYS A 3 7.072 -10.571 4.694 1.00 0.76 H new ATOM 0 HA LYS A 3 9.070 -9.438 3.219 1.00 0.71 H new ATOM 0 HB2 LYS A 3 7.438 -11.836 3.224 1.00 0.94 H new ATOM 0 HB3 LYS A 3 7.661 -11.313 1.566 1.00 0.94 H new ATOM 0 HG2 LYS A 3 10.094 -11.337 1.805 1.00 1.19 H new ATOM 0 HG3 LYS A 3 9.977 -11.600 3.533 1.00 1.19 H new ATOM 0 HD2 LYS A 3 8.627 -13.609 1.739 1.00 1.77 H new ATOM 0 HD3 LYS A 3 10.379 -13.622 1.778 1.00 1.77 H new ATOM 0 HE2 LYS A 3 8.703 -13.735 4.318 1.00 3.12 H new ATOM 0 HE3 LYS A 3 9.154 -15.179 3.434 1.00 3.12 H new ATOM 0 HZ1 LYS A 3 10.692 -14.727 5.217 1.00 3.88 H new ATOM 0 HZ2 LYS A 3 11.483 -14.593 3.720 1.00 3.88 H new ATOM 0 HZ3 LYS A 3 11.045 -13.194 4.577 1.00 3.88 H new ATOM 43 N TYR A 4 6.214 -8.918 1.632 1.00 0.46 N ATOM 44 CA TYR A 4 5.576 -8.116 0.596 1.00 0.45 C ATOM 45 C TYR A 4 5.647 -6.609 0.842 1.00 0.33 C ATOM 46 O TYR A 4 5.476 -5.831 -0.089 1.00 0.45 O ATOM 47 CB TYR A 4 4.125 -8.555 0.445 1.00 0.50 C ATOM 48 CG TYR A 4 3.305 -8.545 1.720 1.00 0.39 C ATOM 49 CD1 TYR A 4 2.613 -7.384 2.115 1.00 0.41 C ATOM 50 CD2 TYR A 4 3.152 -9.734 2.459 1.00 0.60 C ATOM 51 CE1 TYR A 4 1.739 -7.425 3.214 1.00 0.54 C ATOM 52 CE2 TYR A 4 2.316 -9.760 3.587 1.00 0.53 C ATOM 53 CZ TYR A 4 1.581 -8.618 3.941 1.00 0.38 C ATOM 54 OH TYR A 4 0.710 -8.684 4.986 1.00 0.53 O ATOM 0 H TYR A 4 5.576 -9.561 2.101 1.00 0.46 H new ATOM 0 HA TYR A 4 6.133 -8.291 -0.324 1.00 0.45 H new ATOM 0 HB2 TYR A 4 3.641 -7.904 -0.283 1.00 0.50 H new ATOM 0 HB3 TYR A 4 4.110 -9.563 0.032 1.00 0.50 H new ATOM 0 HD1 TYR A 4 2.754 -6.461 1.572 1.00 0.41 H new ATOM 0 HD2 TYR A 4 3.679 -10.627 2.158 1.00 0.60 H new ATOM 0 HE1 TYR A 4 1.189 -6.541 3.500 1.00 0.54 H new ATOM 0 HE2 TYR A 4 2.239 -10.658 4.182 1.00 0.53 H new ATOM 0 HH TYR A 4 0.729 -9.585 5.372 1.00 0.53 H new ATOM 64 N CYS A 5 5.908 -6.192 2.078 1.00 0.27 N ATOM 65 CA CYS A 5 6.086 -4.791 2.455 1.00 0.36 C ATOM 66 C CYS A 5 7.172 -4.099 1.621 1.00 0.35 C ATOM 67 O CYS A 5 7.170 -2.882 1.464 1.00 0.43 O ATOM 68 CB CYS A 5 6.428 -4.736 3.941 1.00 0.42 C ATOM 69 SG CYS A 5 6.312 -3.129 4.716 1.00 0.64 S ATOM 0 H CYS A 5 6.004 -6.834 2.865 1.00 0.27 H new ATOM 0 HA CYS A 5 5.159 -4.252 2.258 1.00 0.36 H new ATOM 0 HB2 CYS A 5 5.766 -5.421 4.471 1.00 0.42 H new ATOM 0 HB3 CYS A 5 7.444 -5.108 4.073 1.00 0.42 H new ATOM 74 N LYS A 6 8.109 -4.885 1.078 1.00 0.27 N ATOM 75 CA LYS A 6 9.132 -4.429 0.152 1.00 0.27 C ATOM 76 C LYS A 6 8.568 -3.981 -1.204 1.00 0.29 C ATOM 77 O LYS A 6 9.219 -3.201 -1.899 1.00 0.32 O ATOM 78 CB LYS A 6 10.185 -5.539 0.051 1.00 0.28 C ATOM 79 CG LYS A 6 11.260 -5.228 -0.986 1.00 1.78 C ATOM 80 CD LYS A 6 12.589 -5.880 -0.596 1.00 2.13 C ATOM 81 CE LYS A 6 13.512 -5.975 -1.824 1.00 3.57 C ATOM 82 NZ LYS A 6 14.889 -6.384 -1.474 1.00 4.50 N ATOM 0 H LYS A 6 8.171 -5.883 1.281 1.00 0.27 H new ATOM 0 HA LYS A 6 9.600 -3.521 0.532 1.00 0.27 H new ATOM 0 HB2 LYS A 6 10.654 -5.681 1.025 1.00 0.28 H new ATOM 0 HB3 LYS A 6 9.696 -6.478 -0.207 1.00 0.28 H new ATOM 0 HG2 LYS A 6 10.945 -5.590 -1.965 1.00 1.78 H new ATOM 0 HG3 LYS A 6 11.389 -4.149 -1.072 1.00 1.78 H new ATOM 0 HD2 LYS A 6 13.073 -5.297 0.188 1.00 2.13 H new ATOM 0 HD3 LYS A 6 12.409 -6.875 -0.189 1.00 2.13 H new ATOM 0 HE2 LYS A 6 13.094 -6.690 -2.533 1.00 3.57 H new ATOM 0 HE3 LYS A 6 13.541 -5.008 -2.327 1.00 3.57 H new ATOM 0 HZ1 LYS A 6 15.467 -6.432 -2.337 1.00 4.50 H new ATOM 0 HZ2 LYS A 6 15.302 -5.689 -0.819 1.00 4.50 H new ATOM 0 HZ3 LYS A 6 14.868 -7.319 -1.019 1.00 4.50 H new ATOM 96 N LEU A 7 7.386 -4.453 -1.609 1.00 0.32 N ATOM 97 CA LEU A 7 6.766 -4.003 -2.848 1.00 0.28 C ATOM 98 C LEU A 7 6.547 -2.487 -2.792 1.00 0.27 C ATOM 99 O LEU A 7 6.155 -1.975 -1.745 1.00 0.31 O ATOM 100 CB LEU A 7 5.423 -4.707 -3.051 1.00 0.27 C ATOM 101 CG LEU A 7 5.581 -6.203 -3.369 1.00 0.40 C ATOM 102 CD1 LEU A 7 4.388 -7.034 -2.884 1.00 0.29 C ATOM 103 CD2 LEU A 7 5.714 -6.411 -4.879 1.00 0.72 C ATOM 0 H LEU A 7 6.843 -5.146 -1.094 1.00 0.32 H new ATOM 0 HA LEU A 7 7.424 -4.246 -3.682 1.00 0.28 H new ATOM 0 HB2 LEU A 7 4.818 -4.593 -2.152 1.00 0.27 H new ATOM 0 HB3 LEU A 7 4.882 -4.222 -3.863 1.00 0.27 H new ATOM 0 HG LEU A 7 6.477 -6.536 -2.846 1.00 0.40 H new ATOM 0 HD11 LEU A 7 4.550 -8.083 -3.133 1.00 0.29 H new ATOM 0 HD12 LEU A 7 4.287 -6.929 -1.804 1.00 0.29 H new ATOM 0 HD13 LEU A 7 3.478 -6.682 -3.370 1.00 0.29 H new ATOM 0 HD21 LEU A 7 5.825 -7.474 -5.091 1.00 0.72 H new ATOM 0 HD22 LEU A 7 4.822 -6.033 -5.378 1.00 0.72 H new ATOM 0 HD23 LEU A 7 6.590 -5.874 -5.244 1.00 0.72 H new ATOM 115 N PRO A 8 6.796 -1.757 -3.888 1.00 0.29 N ATOM 116 CA PRO A 8 6.720 -0.308 -3.911 1.00 0.31 C ATOM 117 C PRO A 8 5.266 0.174 -3.959 1.00 0.33 C ATOM 118 O PRO A 8 4.328 -0.623 -3.987 1.00 0.29 O ATOM 119 CB PRO A 8 7.485 0.089 -5.179 1.00 0.38 C ATOM 120 CG PRO A 8 7.177 -1.070 -6.127 1.00 0.44 C ATOM 121 CD PRO A 8 7.189 -2.277 -5.187 1.00 0.36 C ATOM 0 HA PRO A 8 7.143 0.144 -3.014 1.00 0.31 H new ATOM 0 HB2 PRO A 8 7.141 1.043 -5.579 1.00 0.38 H new ATOM 0 HB3 PRO A 8 8.554 0.188 -4.993 1.00 0.38 H new ATOM 0 HG2 PRO A 8 6.212 -0.947 -6.618 1.00 0.44 H new ATOM 0 HG3 PRO A 8 7.926 -1.161 -6.914 1.00 0.44 H new ATOM 0 HD2 PRO A 8 6.497 -3.047 -5.528 1.00 0.36 H new ATOM 0 HD3 PRO A 8 8.178 -2.733 -5.145 1.00 0.36 H new ATOM 129 N LEU A 9 5.102 1.501 -4.024 1.00 0.46 N ATOM 130 CA LEU A 9 3.836 2.138 -4.358 1.00 0.38 C ATOM 131 C LEU A 9 3.299 1.515 -5.640 1.00 0.42 C ATOM 132 O LEU A 9 3.989 1.490 -6.658 1.00 0.90 O ATOM 133 CB LEU A 9 4.037 3.649 -4.527 1.00 0.34 C ATOM 134 CG LEU A 9 2.757 4.415 -4.908 1.00 0.27 C ATOM 135 CD1 LEU A 9 1.553 4.061 -4.023 1.00 0.28 C ATOM 136 CD2 LEU A 9 3.038 5.919 -4.802 1.00 0.34 C ATOM 0 H LEU A 9 5.856 2.164 -3.843 1.00 0.46 H new ATOM 0 HA LEU A 9 3.116 1.984 -3.555 1.00 0.38 H new ATOM 0 HB2 LEU A 9 4.429 4.059 -3.596 1.00 0.34 H new ATOM 0 HB3 LEU A 9 4.792 3.821 -5.294 1.00 0.34 H new ATOM 0 HG LEU A 9 2.494 4.127 -5.926 1.00 0.27 H new ATOM 0 HD11 LEU A 9 0.684 4.635 -4.344 1.00 0.28 H new ATOM 0 HD12 LEU A 9 1.337 2.996 -4.111 1.00 0.28 H new ATOM 0 HD13 LEU A 9 1.782 4.300 -2.984 1.00 0.28 H new ATOM 0 HD21 LEU A 9 2.140 6.477 -5.069 1.00 0.34 H new ATOM 0 HD22 LEU A 9 3.327 6.164 -3.780 1.00 0.34 H new ATOM 0 HD23 LEU A 9 3.847 6.187 -5.482 1.00 0.34 H new ATOM 148 N ARG A 10 2.083 0.984 -5.561 1.00 0.44 N ATOM 149 CA ARG A 10 1.470 0.194 -6.602 1.00 0.42 C ATOM 150 C ARG A 10 0.033 0.678 -6.749 1.00 0.40 C ATOM 151 O ARG A 10 -0.868 0.180 -6.077 1.00 0.57 O ATOM 152 CB ARG A 10 1.557 -1.274 -6.174 1.00 0.53 C ATOM 153 CG ARG A 10 0.931 -2.238 -7.190 1.00 0.68 C ATOM 154 CD ARG A 10 1.699 -2.433 -8.506 1.00 0.81 C ATOM 155 NE ARG A 10 2.696 -3.511 -8.401 1.00 2.04 N ATOM 156 CZ ARG A 10 3.212 -4.177 -9.449 1.00 2.44 C ATOM 157 NH1 ARG A 10 2.944 -3.772 -10.695 1.00 2.00 N ATOM 158 NH2 ARG A 10 3.994 -5.244 -9.249 1.00 4.11 N ATOM 0 H ARG A 10 1.486 1.100 -4.742 1.00 0.44 H new ATOM 0 HA ARG A 10 1.964 0.294 -7.569 1.00 0.42 H new ATOM 0 HB2 ARG A 10 2.603 -1.541 -6.026 1.00 0.53 H new ATOM 0 HB3 ARG A 10 1.058 -1.396 -5.212 1.00 0.53 H new ATOM 0 HG2 ARG A 10 0.817 -3.211 -6.713 1.00 0.68 H new ATOM 0 HG3 ARG A 10 -0.071 -1.881 -7.428 1.00 0.68 H new ATOM 0 HD2 ARG A 10 0.996 -2.664 -9.306 1.00 0.81 H new ATOM 0 HD3 ARG A 10 2.197 -1.502 -8.778 1.00 0.81 H new ATOM 0 HE ARG A 10 3.018 -3.771 -7.469 1.00 2.04 H new ATOM 0 HH11 ARG A 10 2.349 -2.958 -10.850 1.00 2.00 H new ATOM 0 HH12 ARG A 10 3.335 -4.277 -11.490 1.00 2.00 H new ATOM 0 HH21 ARG A 10 4.200 -5.554 -8.300 1.00 4.11 H new ATOM 0 HH22 ARG A 10 4.384 -5.747 -10.046 1.00 4.11 H new ATOM 172 N ILE A 11 -0.183 1.656 -7.628 1.00 0.34 N ATOM 173 CA ILE A 11 -1.523 2.142 -7.902 1.00 0.33 C ATOM 174 C ILE A 11 -2.300 1.088 -8.678 1.00 0.29 C ATOM 175 O ILE A 11 -3.503 0.930 -8.477 1.00 0.30 O ATOM 176 CB ILE A 11 -1.479 3.489 -8.634 1.00 0.42 C ATOM 177 CG1 ILE A 11 -0.454 4.449 -8.010 1.00 0.67 C ATOM 178 CG2 ILE A 11 -2.883 4.118 -8.607 1.00 0.36 C ATOM 179 CD1 ILE A 11 -0.581 4.605 -6.512 1.00 1.60 C ATOM 0 H ILE A 11 0.554 2.122 -8.158 1.00 0.34 H new ATOM 0 HA ILE A 11 -2.044 2.318 -6.961 1.00 0.33 H new ATOM 0 HB ILE A 11 -1.166 3.312 -9.663 1.00 0.42 H new ATOM 0 HG12 ILE A 11 0.549 4.092 -8.243 1.00 0.67 H new ATOM 0 HG13 ILE A 11 -0.560 5.429 -8.476 1.00 0.67 H new ATOM 0 HG21 ILE A 11 -2.862 5.077 -9.125 1.00 0.36 H new ATOM 0 HG22 ILE A 11 -3.589 3.453 -9.103 1.00 0.36 H new ATOM 0 HG23 ILE A 11 -3.193 4.271 -7.573 1.00 0.36 H new ATOM 0 HD11 ILE A 11 0.179 5.299 -6.153 1.00 1.60 H new ATOM 0 HD12 ILE A 11 -1.570 4.993 -6.269 1.00 1.60 H new ATOM 0 HD13 ILE A 11 -0.443 3.636 -6.032 1.00 1.60 H new ATOM 191 N GLY A 12 -1.591 0.371 -9.552 1.00 0.39 N ATOM 192 CA GLY A 12 -2.184 -0.517 -10.529 1.00 0.38 C ATOM 193 C GLY A 12 -2.570 0.295 -11.760 1.00 0.39 C ATOM 194 O GLY A 12 -2.667 1.519 -11.686 1.00 0.53 O ATOM 0 H GLY A 12 -0.572 0.398 -9.594 1.00 0.39 H new ATOM 0 HA2 GLY A 12 -1.480 -1.303 -10.801 1.00 0.38 H new ATOM 0 HA3 GLY A 12 -3.063 -1.007 -10.109 1.00 0.38 H new ATOM 198 N PRO A 13 -2.769 -0.361 -12.908 1.00 0.45 N ATOM 199 CA PRO A 13 -3.014 0.337 -14.152 1.00 0.54 C ATOM 200 C PRO A 13 -4.443 0.881 -14.252 1.00 0.60 C ATOM 201 O PRO A 13 -4.726 1.573 -15.230 1.00 1.08 O ATOM 202 CB PRO A 13 -2.704 -0.690 -15.249 1.00 0.71 C ATOM 203 CG PRO A 13 -3.049 -2.022 -14.583 1.00 0.77 C ATOM 204 CD PRO A 13 -2.632 -1.791 -13.128 1.00 0.58 C ATOM 0 HA PRO A 13 -2.388 1.225 -14.240 1.00 0.54 H new ATOM 0 HB2 PRO A 13 -3.304 -0.519 -16.143 1.00 0.71 H new ATOM 0 HB3 PRO A 13 -1.658 -0.651 -15.554 1.00 0.71 H new ATOM 0 HG2 PRO A 13 -4.111 -2.254 -14.668 1.00 0.77 H new ATOM 0 HG3 PRO A 13 -2.505 -2.852 -15.033 1.00 0.77 H new ATOM 0 HD2 PRO A 13 -3.265 -2.356 -12.444 1.00 0.58 H new ATOM 0 HD3 PRO A 13 -1.606 -2.118 -12.957 1.00 0.58 H new ATOM 212 N CYS A 14 -5.367 0.576 -13.320 1.00 0.40 N ATOM 213 CA CYS A 14 -6.744 0.965 -13.566 1.00 0.40 C ATOM 214 C CYS A 14 -6.956 2.421 -13.183 1.00 0.58 C ATOM 215 O CYS A 14 -6.169 3.015 -12.449 1.00 0.92 O ATOM 216 CB CYS A 14 -7.676 0.023 -12.827 1.00 0.45 C ATOM 217 SG CYS A 14 -8.255 -1.368 -13.830 1.00 0.88 S ATOM 0 H CYS A 14 -5.189 0.089 -12.442 1.00 0.40 H new ATOM 0 HA CYS A 14 -6.972 0.884 -14.629 1.00 0.40 H new ATOM 0 HB2 CYS A 14 -7.163 -0.365 -11.947 1.00 0.45 H new ATOM 0 HB3 CYS A 14 -8.539 0.586 -12.471 1.00 0.45 H new ATOM 222 N LYS A 15 -8.051 2.997 -13.674 1.00 0.67 N ATOM 223 CA LYS A 15 -8.221 4.450 -13.737 1.00 0.93 C ATOM 224 C LYS A 15 -9.374 4.800 -12.802 1.00 0.84 C ATOM 225 O LYS A 15 -10.276 5.571 -13.120 1.00 1.16 O ATOM 226 CB LYS A 15 -8.368 4.900 -15.208 1.00 1.32 C ATOM 227 CG LYS A 15 -7.666 6.234 -15.524 1.00 2.99 C ATOM 228 CD LYS A 15 -8.401 7.489 -15.022 1.00 4.07 C ATOM 229 CE LYS A 15 -9.724 7.776 -15.751 1.00 4.39 C ATOM 230 NZ LYS A 15 -9.535 8.054 -17.191 1.00 4.94 N ATOM 0 H LYS A 15 -8.846 2.472 -14.039 1.00 0.67 H new ATOM 0 HA LYS A 15 -7.352 5.008 -13.387 1.00 0.93 H new ATOM 0 HB2 LYS A 15 -7.963 4.124 -15.858 1.00 1.32 H new ATOM 0 HB3 LYS A 15 -9.428 4.993 -15.445 1.00 1.32 H new ATOM 0 HG2 LYS A 15 -6.668 6.215 -15.085 1.00 2.99 H new ATOM 0 HG3 LYS A 15 -7.538 6.313 -16.604 1.00 2.99 H new ATOM 0 HD2 LYS A 15 -8.603 7.377 -13.957 1.00 4.07 H new ATOM 0 HD3 LYS A 15 -7.743 8.351 -15.133 1.00 4.07 H new ATOM 0 HE2 LYS A 15 -10.391 6.921 -15.635 1.00 4.39 H new ATOM 0 HE3 LYS A 15 -10.215 8.629 -15.282 1.00 4.39 H new ATOM 0 HZ1 LYS A 15 -10.439 8.356 -17.608 1.00 4.94 H new ATOM 0 HZ2 LYS A 15 -8.830 8.809 -17.309 1.00 4.94 H new ATOM 0 HZ3 LYS A 15 -9.203 7.193 -17.670 1.00 4.94 H new ATOM 244 N ARG A 16 -9.302 4.156 -11.639 1.00 0.53 N ATOM 245 CA ARG A 16 -10.153 4.302 -10.482 1.00 0.44 C ATOM 246 C ARG A 16 -9.432 5.198 -9.473 1.00 0.51 C ATOM 247 O ARG A 16 -8.315 5.653 -9.719 1.00 0.73 O ATOM 248 CB ARG A 16 -10.383 2.900 -9.897 1.00 0.57 C ATOM 249 CG ARG A 16 -11.621 2.172 -10.431 1.00 0.80 C ATOM 250 CD ARG A 16 -12.891 2.649 -9.708 1.00 1.62 C ATOM 251 NE ARG A 16 -13.914 1.591 -9.652 1.00 2.08 N ATOM 252 CZ ARG A 16 -14.803 1.293 -10.612 1.00 3.19 C ATOM 253 NH1 ARG A 16 -14.800 1.979 -11.759 1.00 4.10 N ATOM 254 NH2 ARG A 16 -15.686 0.307 -10.415 1.00 4.24 N ATOM 0 H ARG A 16 -8.577 3.457 -11.478 1.00 0.53 H new ATOM 0 HA ARG A 16 -11.113 4.753 -10.734 1.00 0.44 H new ATOM 0 HB2 ARG A 16 -9.504 2.289 -10.101 1.00 0.57 H new ATOM 0 HB3 ARG A 16 -10.468 2.984 -8.814 1.00 0.57 H new ATOM 0 HG2 ARG A 16 -11.719 2.350 -11.502 1.00 0.80 H new ATOM 0 HG3 ARG A 16 -11.502 1.097 -10.296 1.00 0.80 H new ATOM 0 HD2 ARG A 16 -12.637 2.964 -8.696 1.00 1.62 H new ATOM 0 HD3 ARG A 16 -13.297 3.521 -10.221 1.00 1.62 H new ATOM 0 HE ARG A 16 -13.950 1.030 -8.801 1.00 2.08 H new ATOM 0 HH11 ARG A 16 -14.123 2.728 -11.904 1.00 4.10 H new ATOM 0 HH12 ARG A 16 -15.475 1.754 -12.490 1.00 4.10 H new ATOM 0 HH21 ARG A 16 -15.681 -0.214 -9.538 1.00 4.24 H new ATOM 0 HH22 ARG A 16 -16.364 0.077 -11.142 1.00 4.24 H new ATOM 268 N LYS A 17 -10.073 5.433 -8.329 1.00 0.44 N ATOM 269 CA LYS A 17 -9.527 6.202 -7.227 1.00 0.55 C ATOM 270 C LYS A 17 -10.158 5.627 -5.954 1.00 0.44 C ATOM 271 O LYS A 17 -11.351 5.829 -5.735 1.00 0.60 O ATOM 272 CB LYS A 17 -9.895 7.682 -7.449 1.00 0.84 C ATOM 273 CG LYS A 17 -8.879 8.672 -6.868 1.00 1.63 C ATOM 274 CD LYS A 17 -7.635 8.810 -7.768 1.00 2.50 C ATOM 275 CE LYS A 17 -7.112 10.257 -7.790 1.00 3.38 C ATOM 276 NZ LYS A 17 -6.484 10.673 -6.518 1.00 4.33 N ATOM 0 H LYS A 17 -11.012 5.081 -8.144 1.00 0.44 H new ATOM 0 HA LYS A 17 -8.441 6.144 -7.150 1.00 0.55 H new ATOM 0 HB2 LYS A 17 -9.993 7.865 -8.519 1.00 0.84 H new ATOM 0 HB3 LYS A 17 -10.870 7.874 -7.002 1.00 0.84 H new ATOM 0 HG2 LYS A 17 -9.350 9.647 -6.747 1.00 1.63 H new ATOM 0 HG3 LYS A 17 -8.575 8.340 -5.875 1.00 1.63 H new ATOM 0 HD2 LYS A 17 -6.850 8.144 -7.410 1.00 2.50 H new ATOM 0 HD3 LYS A 17 -7.882 8.496 -8.782 1.00 2.50 H new ATOM 0 HE2 LYS A 17 -6.386 10.361 -8.596 1.00 3.38 H new ATOM 0 HE3 LYS A 17 -7.938 10.931 -8.016 1.00 3.38 H new ATOM 0 HZ1 LYS A 17 -6.699 11.674 -6.336 1.00 4.33 H new ATOM 0 HZ2 LYS A 17 -6.857 10.092 -5.740 1.00 4.33 H new ATOM 0 HZ3 LYS A 17 -5.454 10.546 -6.582 1.00 4.33 H new ATOM 290 N ILE A 18 -9.410 4.851 -5.166 1.00 0.33 N ATOM 291 CA ILE A 18 -9.887 4.267 -3.916 1.00 0.29 C ATOM 292 C ILE A 18 -8.823 4.531 -2.849 1.00 0.26 C ATOM 293 O ILE A 18 -7.708 4.036 -3.002 1.00 0.35 O ATOM 294 CB ILE A 18 -10.130 2.752 -4.086 1.00 0.31 C ATOM 295 CG1 ILE A 18 -11.152 2.480 -5.205 1.00 0.37 C ATOM 296 CG2 ILE A 18 -10.617 2.147 -2.758 1.00 0.41 C ATOM 297 CD1 ILE A 18 -11.423 0.986 -5.410 1.00 0.63 C ATOM 0 H ILE A 18 -8.443 4.609 -5.384 1.00 0.33 H new ATOM 0 HA ILE A 18 -10.836 4.715 -3.621 1.00 0.29 H new ATOM 0 HB ILE A 18 -9.188 2.281 -4.368 1.00 0.31 H new ATOM 0 HG12 ILE A 18 -12.088 2.985 -4.967 1.00 0.37 H new ATOM 0 HG13 ILE A 18 -10.786 2.910 -6.138 1.00 0.37 H new ATOM 0 HG21 ILE A 18 -10.786 1.078 -2.886 1.00 0.41 H new ATOM 0 HG22 ILE A 18 -9.862 2.305 -1.988 1.00 0.41 H new ATOM 0 HG23 ILE A 18 -11.548 2.629 -2.458 1.00 0.41 H new ATOM 0 HD11 ILE A 18 -12.151 0.855 -6.211 1.00 0.63 H new ATOM 0 HD12 ILE A 18 -10.495 0.481 -5.677 1.00 0.63 H new ATOM 0 HD13 ILE A 18 -11.817 0.558 -4.488 1.00 0.63 H new ATOM 309 N PRO A 19 -9.123 5.263 -1.765 1.00 0.24 N ATOM 310 CA PRO A 19 -8.132 5.540 -0.741 1.00 0.27 C ATOM 311 C PRO A 19 -7.644 4.226 -0.124 1.00 0.33 C ATOM 312 O PRO A 19 -8.433 3.309 0.100 1.00 0.64 O ATOM 313 CB PRO A 19 -8.830 6.456 0.270 1.00 0.43 C ATOM 314 CG PRO A 19 -10.310 6.114 0.104 1.00 0.50 C ATOM 315 CD PRO A 19 -10.422 5.797 -1.387 1.00 0.37 C ATOM 0 HA PRO A 19 -7.240 6.031 -1.130 1.00 0.27 H new ATOM 0 HB2 PRO A 19 -8.486 6.266 1.287 1.00 0.43 H new ATOM 0 HB3 PRO A 19 -8.636 7.508 0.059 1.00 0.43 H new ATOM 0 HG2 PRO A 19 -10.600 5.263 0.721 1.00 0.50 H new ATOM 0 HG3 PRO A 19 -10.952 6.948 0.389 1.00 0.50 H new ATOM 0 HD2 PRO A 19 -11.215 5.074 -1.577 1.00 0.37 H new ATOM 0 HD3 PRO A 19 -10.662 6.691 -1.962 1.00 0.37 H new ATOM 323 N SER A 20 -6.338 4.091 0.106 1.00 0.19 N ATOM 324 CA SER A 20 -5.756 2.991 0.865 1.00 0.18 C ATOM 325 C SER A 20 -4.495 3.515 1.547 1.00 0.16 C ATOM 326 O SER A 20 -4.068 4.640 1.292 1.00 0.16 O ATOM 327 CB SER A 20 -5.424 1.791 -0.041 1.00 0.22 C ATOM 328 OG SER A 20 -6.557 1.377 -0.784 1.00 0.32 O ATOM 0 H SER A 20 -5.645 4.756 -0.237 1.00 0.19 H new ATOM 0 HA SER A 20 -6.473 2.635 1.604 1.00 0.18 H new ATOM 0 HB2 SER A 20 -4.618 2.060 -0.723 1.00 0.22 H new ATOM 0 HB3 SER A 20 -5.063 0.962 0.568 1.00 0.22 H new ATOM 0 HG SER A 20 -7.347 1.869 -0.477 1.00 0.32 H new ATOM 334 N PHE A 21 -3.876 2.678 2.377 1.00 0.22 N ATOM 335 CA PHE A 21 -2.526 2.881 2.870 1.00 0.18 C ATOM 336 C PHE A 21 -1.663 1.763 2.303 1.00 0.21 C ATOM 337 O PHE A 21 -2.171 0.678 2.029 1.00 0.30 O ATOM 338 CB PHE A 21 -2.497 2.876 4.403 1.00 0.18 C ATOM 339 CG PHE A 21 -3.258 4.025 5.032 1.00 0.18 C ATOM 340 CD1 PHE A 21 -4.660 3.962 5.133 1.00 0.23 C ATOM 341 CD2 PHE A 21 -2.584 5.201 5.412 1.00 0.18 C ATOM 342 CE1 PHE A 21 -5.383 5.058 5.633 1.00 0.28 C ATOM 343 CE2 PHE A 21 -3.306 6.297 5.911 1.00 0.22 C ATOM 344 CZ PHE A 21 -4.706 6.226 6.021 1.00 0.28 C ATOM 0 H PHE A 21 -4.311 1.825 2.729 1.00 0.22 H new ATOM 0 HA PHE A 21 -2.145 3.852 2.552 1.00 0.18 H new ATOM 0 HB2 PHE A 21 -2.915 1.936 4.762 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -1.460 2.912 4.738 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -5.182 3.068 4.825 1.00 0.23 H new ATOM 0 HD2 PHE A 21 -1.510 5.260 5.320 1.00 0.18 H new ATOM 0 HE1 PHE A 21 -6.458 5.003 5.719 1.00 0.28 H new ATOM 0 HE2 PHE A 21 -2.786 7.195 6.210 1.00 0.22 H new ATOM 0 HZ PHE A 21 -5.261 7.070 6.404 1.00 0.28 H new ATOM 354 N TYR A 22 -0.372 2.016 2.127 1.00 0.20 N ATOM 355 CA TYR A 22 0.624 1.025 1.773 1.00 0.21 C ATOM 356 C TYR A 22 1.882 1.369 2.552 1.00 0.21 C ATOM 357 O TYR A 22 1.914 2.401 3.222 1.00 0.30 O ATOM 358 CB TYR A 22 0.906 1.059 0.271 1.00 0.24 C ATOM 359 CG TYR A 22 1.766 2.207 -0.210 1.00 0.33 C ATOM 360 CD1 TYR A 22 1.329 3.536 -0.060 1.00 0.42 C ATOM 361 CD2 TYR A 22 3.060 1.946 -0.697 1.00 0.41 C ATOM 362 CE1 TYR A 22 2.165 4.594 -0.433 1.00 0.53 C ATOM 363 CE2 TYR A 22 3.899 3.007 -1.063 1.00 0.53 C ATOM 364 CZ TYR A 22 3.433 4.328 -0.965 1.00 0.58 C ATOM 365 OH TYR A 22 4.216 5.378 -1.343 1.00 0.73 O ATOM 0 H TYR A 22 0.019 2.952 2.232 1.00 0.20 H new ATOM 0 HA TYR A 22 0.274 0.022 2.016 1.00 0.21 H new ATOM 0 HB2 TYR A 22 1.390 0.124 -0.010 1.00 0.24 H new ATOM 0 HB3 TYR A 22 -0.046 1.096 -0.258 1.00 0.24 H new ATOM 0 HD1 TYR A 22 0.348 3.739 0.343 1.00 0.42 H new ATOM 0 HD2 TYR A 22 3.407 0.927 -0.789 1.00 0.41 H new ATOM 0 HE1 TYR A 22 1.833 5.614 -0.311 1.00 0.53 H new ATOM 0 HE2 TYR A 22 4.899 2.810 -1.419 1.00 0.53 H new ATOM 0 HH TYR A 22 4.010 6.157 -0.785 1.00 0.73 H new ATOM 375 N TYR A 23 2.926 0.551 2.430 1.00 0.26 N ATOM 376 CA TYR A 23 4.217 0.859 3.018 1.00 0.31 C ATOM 377 C TYR A 23 5.225 1.143 1.912 1.00 0.29 C ATOM 378 O TYR A 23 5.465 0.279 1.073 1.00 0.38 O ATOM 379 CB TYR A 23 4.654 -0.303 3.903 1.00 0.33 C ATOM 380 CG TYR A 23 5.892 -0.011 4.724 1.00 0.37 C ATOM 381 CD1 TYR A 23 7.153 -0.187 4.121 1.00 0.42 C ATOM 382 CD2 TYR A 23 5.811 0.109 6.122 1.00 0.36 C ATOM 383 CE1 TYR A 23 8.283 -0.432 4.920 1.00 0.45 C ATOM 384 CE2 TYR A 23 6.971 0.020 6.910 1.00 0.44 C ATOM 385 CZ TYR A 23 8.193 -0.322 6.315 1.00 0.50 C ATOM 386 OH TYR A 23 9.276 -0.595 7.094 1.00 0.80 O ATOM 0 H TYR A 23 2.896 -0.335 1.925 1.00 0.26 H new ATOM 0 HA TYR A 23 4.150 1.751 3.641 1.00 0.31 H new ATOM 0 HB2 TYR A 23 3.836 -0.564 4.575 1.00 0.33 H new ATOM 0 HB3 TYR A 23 4.842 -1.175 3.276 1.00 0.33 H new ATOM 0 HD1 TYR A 23 7.251 -0.134 3.047 1.00 0.42 H new ATOM 0 HD2 TYR A 23 4.853 0.270 6.593 1.00 0.36 H new ATOM 0 HE1 TYR A 23 9.221 -0.705 4.459 1.00 0.45 H new ATOM 0 HE2 TYR A 23 6.921 0.215 7.971 1.00 0.44 H new ATOM 0 HH TYR A 23 9.041 -0.468 8.037 1.00 0.80 H new ATOM 396 N LYS A 24 5.848 2.323 1.900 1.00 0.28 N ATOM 397 CA LYS A 24 6.918 2.577 0.942 1.00 0.33 C ATOM 398 C LYS A 24 8.231 2.073 1.528 1.00 0.29 C ATOM 399 O LYS A 24 8.657 2.533 2.582 1.00 0.49 O ATOM 400 CB LYS A 24 7.016 4.059 0.604 1.00 0.49 C ATOM 401 CG LYS A 24 8.119 4.331 -0.427 1.00 0.64 C ATOM 402 CD LYS A 24 7.791 3.862 -1.852 1.00 2.51 C ATOM 403 CE LYS A 24 8.648 4.663 -2.844 1.00 2.72 C ATOM 404 NZ LYS A 24 8.350 4.332 -4.256 1.00 4.31 N ATOM 0 H LYS A 24 5.635 3.099 2.527 1.00 0.28 H new ATOM 0 HA LYS A 24 6.700 2.047 0.015 1.00 0.33 H new ATOM 0 HB2 LYS A 24 6.059 4.408 0.215 1.00 0.49 H new ATOM 0 HB3 LYS A 24 7.218 4.627 1.512 1.00 0.49 H new ATOM 0 HG2 LYS A 24 8.322 5.402 -0.449 1.00 0.64 H new ATOM 0 HG3 LYS A 24 9.035 3.839 -0.098 1.00 0.64 H new ATOM 0 HD2 LYS A 24 7.992 2.796 -1.954 1.00 2.51 H new ATOM 0 HD3 LYS A 24 6.732 4.009 -2.064 1.00 2.51 H new ATOM 0 HE2 LYS A 24 8.483 5.728 -2.682 1.00 2.72 H new ATOM 0 HE3 LYS A 24 9.702 4.470 -2.645 1.00 2.72 H new ATOM 0 HZ1 LYS A 24 8.956 4.901 -4.881 1.00 4.31 H new ATOM 0 HZ2 LYS A 24 8.533 3.322 -4.422 1.00 4.31 H new ATOM 0 HZ3 LYS A 24 7.351 4.541 -4.458 1.00 4.31 H new ATOM 418 N TRP A 25 8.876 1.132 0.840 1.00 0.59 N ATOM 419 CA TRP A 25 10.064 0.455 1.341 1.00 0.49 C ATOM 420 C TRP A 25 11.282 1.362 1.217 1.00 0.43 C ATOM 421 O TRP A 25 12.132 1.410 2.099 1.00 0.36 O ATOM 422 CB TRP A 25 10.261 -0.866 0.594 1.00 0.62 C ATOM 423 CG TRP A 25 11.407 -1.697 1.094 1.00 0.66 C ATOM 424 CD1 TRP A 25 12.646 -1.708 0.562 1.00 0.73 C ATOM 425 CD2 TRP A 25 11.462 -2.612 2.234 1.00 0.72 C ATOM 426 NE1 TRP A 25 13.479 -2.499 1.325 1.00 0.79 N ATOM 427 CE2 TRP A 25 12.799 -3.087 2.371 1.00 0.80 C ATOM 428 CE3 TRP A 25 10.513 -3.115 3.146 1.00 0.75 C ATOM 429 CZ2 TRP A 25 13.185 -3.969 3.391 1.00 0.90 C ATOM 430 CZ3 TRP A 25 10.883 -4.003 4.172 1.00 0.87 C ATOM 431 CH2 TRP A 25 12.219 -4.419 4.305 1.00 0.95 C ATOM 0 H TRP A 25 8.585 0.818 -0.086 1.00 0.59 H new ATOM 0 HA TRP A 25 9.934 0.227 2.399 1.00 0.49 H new ATOM 0 HB2 TRP A 25 9.344 -1.451 0.668 1.00 0.62 H new ATOM 0 HB3 TRP A 25 10.418 -0.652 -0.463 1.00 0.62 H new ATOM 0 HD1 TRP A 25 12.942 -1.176 -0.330 1.00 0.73 H new ATOM 0 HE1 TRP A 25 14.473 -2.632 1.139 1.00 0.79 H new ATOM 0 HE3 TRP A 25 9.480 -2.812 3.055 1.00 0.75 H new ATOM 0 HZ2 TRP A 25 14.211 -4.297 3.472 1.00 0.90 H new ATOM 0 HZ3 TRP A 25 10.136 -4.367 4.862 1.00 0.87 H new ATOM 0 HH2 TRP A 25 12.502 -5.083 5.108 1.00 0.95 H new ATOM 442 N LYS A 26 11.367 2.095 0.100 1.00 0.57 N ATOM 443 CA LYS A 26 12.449 3.047 -0.133 1.00 0.63 C ATOM 444 C LYS A 26 12.504 4.095 0.991 1.00 0.56 C ATOM 445 O LYS A 26 13.558 4.670 1.248 1.00 0.71 O ATOM 446 CB LYS A 26 12.320 3.694 -1.529 1.00 0.88 C ATOM 447 CG LYS A 26 13.711 3.937 -2.136 1.00 1.17 C ATOM 448 CD LYS A 26 13.691 4.607 -3.520 1.00 1.61 C ATOM 449 CE LYS A 26 13.264 6.086 -3.458 1.00 2.60 C ATOM 450 NZ LYS A 26 14.046 6.939 -4.384 1.00 3.63 N ATOM 0 H LYS A 26 10.690 2.042 -0.661 1.00 0.57 H new ATOM 0 HA LYS A 26 13.397 2.508 -0.117 1.00 0.63 H new ATOM 0 HB2 LYS A 26 11.738 3.047 -2.185 1.00 0.88 H new ATOM 0 HB3 LYS A 26 11.780 4.638 -1.451 1.00 0.88 H new ATOM 0 HG2 LYS A 26 14.289 4.559 -1.453 1.00 1.17 H new ATOM 0 HG3 LYS A 26 14.231 2.983 -2.215 1.00 1.17 H new ATOM 0 HD2 LYS A 26 14.683 4.538 -3.967 1.00 1.61 H new ATOM 0 HD3 LYS A 26 13.008 4.063 -4.173 1.00 1.61 H new ATOM 0 HE2 LYS A 26 12.205 6.166 -3.702 1.00 2.60 H new ATOM 0 HE3 LYS A 26 13.385 6.454 -2.439 1.00 2.60 H new ATOM 0 HZ1 LYS A 26 13.722 7.924 -4.306 1.00 3.63 H new ATOM 0 HZ2 LYS A 26 15.055 6.886 -4.137 1.00 3.63 H new ATOM 0 HZ3 LYS A 26 13.911 6.607 -5.360 1.00 3.63 H new ATOM 464 N ALA A 27 11.361 4.332 1.646 1.00 0.44 N ATOM 465 CA ALA A 27 11.218 5.182 2.820 1.00 0.38 C ATOM 466 C ALA A 27 11.325 4.357 4.115 1.00 0.45 C ATOM 467 O ALA A 27 11.864 4.828 5.111 1.00 0.68 O ATOM 468 CB ALA A 27 9.858 5.881 2.722 1.00 0.50 C ATOM 0 H ALA A 27 10.476 3.916 1.355 1.00 0.44 H new ATOM 0 HA ALA A 27 12.019 5.920 2.852 1.00 0.38 H new ATOM 0 HB1 ALA A 27 9.718 6.528 3.588 1.00 0.50 H new ATOM 0 HB2 ALA A 27 9.822 6.480 1.812 1.00 0.50 H new ATOM 0 HB3 ALA A 27 9.066 5.133 2.696 1.00 0.50 H new ATOM 474 N LYS A 28 10.784 3.137 4.087 1.00 0.42 N ATOM 475 CA LYS A 28 10.474 2.269 5.212 1.00 0.43 C ATOM 476 C LYS A 28 9.426 2.904 6.126 1.00 0.39 C ATOM 477 O LYS A 28 9.696 3.127 7.303 1.00 0.54 O ATOM 478 CB LYS A 28 11.716 1.758 5.966 1.00 0.61 C ATOM 479 CG LYS A 28 12.518 0.717 5.167 1.00 0.88 C ATOM 480 CD LYS A 28 13.898 1.239 4.750 1.00 1.51 C ATOM 481 CE LYS A 28 14.853 1.234 5.956 1.00 2.02 C ATOM 482 NZ LYS A 28 16.169 1.819 5.630 1.00 2.99 N ATOM 0 H LYS A 28 10.533 2.700 3.200 1.00 0.42 H new ATOM 0 HA LYS A 28 10.030 1.365 4.795 1.00 0.43 H new ATOM 0 HB2 LYS A 28 12.363 2.602 6.204 1.00 0.61 H new ATOM 0 HB3 LYS A 28 11.404 1.319 6.914 1.00 0.61 H new ATOM 0 HG2 LYS A 28 12.640 -0.184 5.768 1.00 0.88 H new ATOM 0 HG3 LYS A 28 11.956 0.433 4.277 1.00 0.88 H new ATOM 0 HD2 LYS A 28 14.304 0.617 3.952 1.00 1.51 H new ATOM 0 HD3 LYS A 28 13.808 2.250 4.352 1.00 1.51 H new ATOM 0 HE2 LYS A 28 14.402 1.793 6.776 1.00 2.02 H new ATOM 0 HE3 LYS A 28 14.989 0.210 6.305 1.00 2.02 H new ATOM 0 HZ1 LYS A 28 16.778 1.794 6.472 1.00 2.99 H new ATOM 0 HZ2 LYS A 28 16.613 1.271 4.865 1.00 2.99 H new ATOM 0 HZ3 LYS A 28 16.044 2.805 5.322 1.00 2.99 H new ATOM 496 N GLN A 29 8.216 3.158 5.608 1.00 0.38 N ATOM 497 CA GLN A 29 7.123 3.673 6.433 1.00 0.33 C ATOM 498 C GLN A 29 5.759 3.520 5.752 1.00 0.23 C ATOM 499 O GLN A 29 5.690 3.427 4.524 1.00 0.21 O ATOM 500 CB GLN A 29 7.406 5.139 6.820 1.00 0.43 C ATOM 501 CG GLN A 29 7.539 5.292 8.344 1.00 1.63 C ATOM 502 CD GLN A 29 8.196 6.606 8.754 1.00 1.89 C ATOM 503 OE1 GLN A 29 9.037 6.632 9.644 1.00 3.15 O ATOM 504 NE2 GLN A 29 7.821 7.714 8.122 1.00 1.32 N ATOM 0 H GLN A 29 7.974 3.015 4.628 1.00 0.38 H new ATOM 0 HA GLN A 29 7.075 3.074 7.343 1.00 0.33 H new ATOM 0 HB2 GLN A 29 8.323 5.476 6.336 1.00 0.43 H new ATOM 0 HB3 GLN A 29 6.600 5.777 6.456 1.00 0.43 H new ATOM 0 HG2 GLN A 29 6.550 5.229 8.798 1.00 1.63 H new ATOM 0 HG3 GLN A 29 8.124 4.461 8.738 1.00 1.63 H new ATOM 0 HE21 GLN A 29 7.119 7.667 7.384 1.00 1.32 H new ATOM 0 HE22 GLN A 29 8.236 8.611 8.375 1.00 1.32 H new ATOM 513 N CYS A 30 4.689 3.493 6.563 1.00 0.23 N ATOM 514 CA CYS A 30 3.298 3.395 6.113 1.00 0.21 C ATOM 515 C CYS A 30 2.793 4.771 5.700 1.00 0.25 C ATOM 516 O CYS A 30 2.996 5.728 6.442 1.00 0.30 O ATOM 517 CB CYS A 30 2.392 2.863 7.227 1.00 0.26 C ATOM 518 SG CYS A 30 2.646 1.147 7.715 1.00 0.26 S ATOM 0 H CYS A 30 4.774 3.540 7.578 1.00 0.23 H new ATOM 0 HA CYS A 30 3.269 2.706 5.269 1.00 0.21 H new ATOM 0 HB2 CYS A 30 2.527 3.492 8.107 1.00 0.26 H new ATOM 0 HB3 CYS A 30 1.356 2.978 6.909 1.00 0.26 H new ATOM 523 N LEU A 31 2.128 4.866 4.545 1.00 0.25 N ATOM 524 CA LEU A 31 1.713 6.118 3.925 1.00 0.24 C ATOM 525 C LEU A 31 0.326 5.936 3.291 1.00 0.24 C ATOM 526 O LEU A 31 0.037 4.836 2.813 1.00 0.28 O ATOM 527 CB LEU A 31 2.707 6.508 2.814 1.00 0.26 C ATOM 528 CG LEU A 31 4.183 6.660 3.225 1.00 0.27 C ATOM 529 CD1 LEU A 31 5.009 6.958 1.969 1.00 0.35 C ATOM 530 CD2 LEU A 31 4.412 7.797 4.225 1.00 0.28 C ATOM 0 H LEU A 31 1.857 4.046 4.003 1.00 0.25 H new ATOM 0 HA LEU A 31 1.684 6.897 4.687 1.00 0.24 H new ATOM 0 HB2 LEU A 31 2.649 5.756 2.027 1.00 0.26 H new ATOM 0 HB3 LEU A 31 2.377 7.451 2.378 1.00 0.26 H new ATOM 0 HG LEU A 31 4.483 5.729 3.706 1.00 0.27 H new ATOM 0 HD11 LEU A 31 6.059 7.069 2.242 1.00 0.35 H new ATOM 0 HD12 LEU A 31 4.903 6.137 1.260 1.00 0.35 H new ATOM 0 HD13 LEU A 31 4.654 7.881 1.510 1.00 0.35 H new ATOM 0 HD21 LEU A 31 5.471 7.853 4.476 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.093 8.741 3.782 1.00 0.28 H new ATOM 0 HD23 LEU A 31 3.835 7.607 5.130 1.00 0.28 H new ATOM 542 N PRO A 32 -0.525 6.979 3.277 1.00 0.23 N ATOM 543 CA PRO A 32 -1.783 6.986 2.543 1.00 0.23 C ATOM 544 C PRO A 32 -1.517 7.095 1.041 1.00 0.25 C ATOM 545 O PRO A 32 -0.470 7.603 0.638 1.00 0.31 O ATOM 546 CB PRO A 32 -2.530 8.237 3.020 1.00 0.26 C ATOM 547 CG PRO A 32 -1.402 9.198 3.391 1.00 0.30 C ATOM 548 CD PRO A 32 -0.303 8.271 3.912 1.00 0.24 C ATOM 0 HA PRO A 32 -2.353 6.073 2.716 1.00 0.23 H new ATOM 0 HB2 PRO A 32 -3.168 8.648 2.237 1.00 0.26 H new ATOM 0 HB3 PRO A 32 -3.172 8.021 3.874 1.00 0.26 H new ATOM 0 HG2 PRO A 32 -1.066 9.775 2.529 1.00 0.30 H new ATOM 0 HG3 PRO A 32 -1.717 9.914 4.150 1.00 0.30 H new ATOM 0 HD2 PRO A 32 0.684 8.661 3.665 1.00 0.24 H new ATOM 0 HD3 PRO A 32 -0.349 8.184 4.998 1.00 0.24 H new ATOM 556 N PHE A 33 -2.479 6.671 0.214 1.00 0.23 N ATOM 557 CA PHE A 33 -2.486 6.924 -1.220 1.00 0.26 C ATOM 558 C PHE A 33 -3.864 6.572 -1.798 1.00 0.24 C ATOM 559 O PHE A 33 -4.738 6.142 -1.045 1.00 0.27 O ATOM 560 CB PHE A 33 -1.358 6.136 -1.898 1.00 0.30 C ATOM 561 CG PHE A 33 -1.687 4.693 -2.209 1.00 0.28 C ATOM 562 CD1 PHE A 33 -1.853 3.729 -1.201 1.00 0.31 C ATOM 563 CD2 PHE A 33 -1.864 4.326 -3.545 1.00 0.51 C ATOM 564 CE1 PHE A 33 -2.016 2.378 -1.552 1.00 0.49 C ATOM 565 CE2 PHE A 33 -1.996 2.978 -3.900 1.00 0.66 C ATOM 566 CZ PHE A 33 -2.028 1.998 -2.907 1.00 0.64 C ATOM 0 H PHE A 33 -3.285 6.134 0.534 1.00 0.23 H new ATOM 0 HA PHE A 33 -2.304 7.982 -1.412 1.00 0.26 H new ATOM 0 HB2 PHE A 33 -1.089 6.640 -2.826 1.00 0.30 H new ATOM 0 HB3 PHE A 33 -0.479 6.162 -1.255 1.00 0.30 H new ATOM 0 HD1 PHE A 33 -1.855 4.024 -0.162 1.00 0.31 H new ATOM 0 HD2 PHE A 33 -1.899 5.088 -4.310 1.00 0.51 H new ATOM 0 HE1 PHE A 33 -2.132 1.631 -0.781 1.00 0.49 H new ATOM 0 HE2 PHE A 33 -2.073 2.697 -4.940 1.00 0.66 H new ATOM 0 HZ PHE A 33 -2.062 0.953 -3.177 1.00 0.64 H new ATOM 576 N ASP A 34 -4.056 6.725 -3.116 1.00 0.23 N ATOM 577 CA ASP A 34 -5.257 6.293 -3.812 1.00 0.27 C ATOM 578 C ASP A 34 -4.864 5.125 -4.701 1.00 0.31 C ATOM 579 O ASP A 34 -4.127 5.311 -5.665 1.00 0.46 O ATOM 580 CB ASP A 34 -5.809 7.427 -4.689 1.00 0.40 C ATOM 581 CG ASP A 34 -6.772 8.353 -3.971 1.00 0.63 C ATOM 582 OD1 ASP A 34 -7.660 7.848 -3.256 1.00 1.91 O ATOM 583 OD2 ASP A 34 -6.679 9.563 -4.272 1.00 1.74 O ATOM 0 H ASP A 34 -3.366 7.159 -3.729 1.00 0.23 H new ATOM 0 HA ASP A 34 -6.026 6.010 -3.094 1.00 0.27 H new ATOM 0 HB2 ASP A 34 -4.975 8.014 -5.072 1.00 0.40 H new ATOM 0 HB3 ASP A 34 -6.315 6.992 -5.551 1.00 0.40 H new ATOM 588 N TYR A 35 -5.356 3.934 -4.378 1.00 0.29 N ATOM 589 CA TYR A 35 -5.238 2.750 -5.203 1.00 0.28 C ATOM 590 C TYR A 35 -6.212 2.838 -6.376 1.00 0.30 C ATOM 591 O TYR A 35 -7.226 3.532 -6.289 1.00 0.37 O ATOM 592 CB TYR A 35 -5.543 1.532 -4.324 1.00 0.28 C ATOM 593 CG TYR A 35 -5.443 0.199 -5.030 1.00 0.27 C ATOM 594 CD1 TYR A 35 -4.262 -0.139 -5.712 1.00 0.39 C ATOM 595 CD2 TYR A 35 -6.501 -0.727 -4.960 1.00 0.30 C ATOM 596 CE1 TYR A 35 -4.188 -1.339 -6.431 1.00 0.43 C ATOM 597 CE2 TYR A 35 -6.360 -1.990 -5.558 1.00 0.36 C ATOM 598 CZ TYR A 35 -5.242 -2.261 -6.358 1.00 0.39 C ATOM 599 OH TYR A 35 -5.192 -3.410 -7.076 1.00 0.56 O ATOM 0 H TYR A 35 -5.862 3.767 -3.508 1.00 0.29 H new ATOM 0 HA TYR A 35 -4.232 2.662 -5.614 1.00 0.28 H new ATOM 0 HB2 TYR A 35 -4.856 1.531 -3.478 1.00 0.28 H new ATOM 0 HB3 TYR A 35 -6.549 1.638 -3.918 1.00 0.28 H new ATOM 0 HD1 TYR A 35 -3.412 0.526 -5.682 1.00 0.39 H new ATOM 0 HD2 TYR A 35 -7.416 -0.468 -4.449 1.00 0.30 H new ATOM 0 HE1 TYR A 35 -3.322 -1.553 -7.040 1.00 0.43 H new ATOM 0 HE2 TYR A 35 -7.111 -2.750 -5.402 1.00 0.36 H new ATOM 0 HH TYR A 35 -4.790 -3.231 -7.952 1.00 0.56 H new ATOM 609 N SER A 36 -5.932 2.113 -7.465 1.00 0.30 N ATOM 610 CA SER A 36 -6.923 1.944 -8.509 1.00 0.39 C ATOM 611 C SER A 36 -7.991 0.953 -8.036 1.00 0.54 C ATOM 612 O SER A 36 -9.112 1.323 -7.707 1.00 0.98 O ATOM 613 CB SER A 36 -6.257 1.518 -9.826 1.00 0.44 C ATOM 614 OG SER A 36 -5.730 0.197 -9.816 1.00 0.44 O ATOM 0 H SER A 36 -5.042 1.646 -7.636 1.00 0.30 H new ATOM 0 HA SER A 36 -7.417 2.894 -8.711 1.00 0.39 H new ATOM 0 HB2 SER A 36 -6.987 1.599 -10.631 1.00 0.44 H new ATOM 0 HB3 SER A 36 -5.452 2.216 -10.054 1.00 0.44 H new ATOM 0 HG SER A 36 -4.913 0.175 -9.275 1.00 0.44 H new ATOM 620 N GLY A 37 -7.636 -0.327 -8.037 1.00 0.49 N ATOM 621 CA GLY A 37 -8.570 -1.435 -7.928 1.00 0.54 C ATOM 622 C GLY A 37 -7.998 -2.688 -8.592 1.00 0.52 C ATOM 623 O GLY A 37 -8.311 -3.798 -8.174 1.00 0.84 O ATOM 0 H GLY A 37 -6.665 -0.628 -8.116 1.00 0.49 H new ATOM 0 HA2 GLY A 37 -8.781 -1.638 -6.878 1.00 0.54 H new ATOM 0 HA3 GLY A 37 -9.516 -1.168 -8.398 1.00 0.54 H new ATOM 627 N CYS A 38 -7.175 -2.510 -9.633 1.00 0.46 N ATOM 628 CA CYS A 38 -6.647 -3.594 -10.457 1.00 0.47 C ATOM 629 C CYS A 38 -5.149 -3.728 -10.196 1.00 0.53 C ATOM 630 O CYS A 38 -4.549 -2.818 -9.628 1.00 1.08 O ATOM 631 CB CYS A 38 -6.887 -3.263 -11.933 1.00 0.84 C ATOM 632 SG CYS A 38 -8.584 -2.798 -12.367 1.00 1.19 S ATOM 0 H CYS A 38 -6.854 -1.588 -9.928 1.00 0.46 H new ATOM 0 HA CYS A 38 -7.146 -4.531 -10.211 1.00 0.47 H new ATOM 0 HB2 CYS A 38 -6.222 -2.447 -12.216 1.00 0.84 H new ATOM 0 HB3 CYS A 38 -6.602 -4.128 -12.532 1.00 0.84 H new ATOM 637 N GLY A 39 -4.544 -4.845 -10.614 1.00 0.48 N ATOM 638 CA GLY A 39 -3.099 -5.078 -10.631 1.00 0.54 C ATOM 639 C GLY A 39 -2.330 -4.455 -9.461 1.00 0.65 C ATOM 640 O GLY A 39 -1.351 -3.740 -9.676 1.00 1.44 O ATOM 0 H GLY A 39 -5.072 -5.644 -10.964 1.00 0.48 H new ATOM 0 HA2 GLY A 39 -2.919 -6.153 -10.633 1.00 0.54 H new ATOM 0 HA3 GLY A 39 -2.693 -4.685 -11.563 1.00 0.54 H new ATOM 644 N GLY A 40 -2.777 -4.719 -8.228 1.00 0.59 N ATOM 645 CA GLY A 40 -2.121 -4.224 -7.027 1.00 0.47 C ATOM 646 C GLY A 40 -1.082 -5.225 -6.534 1.00 0.52 C ATOM 647 O GLY A 40 -0.443 -5.922 -7.320 1.00 0.98 O ATOM 0 H GLY A 40 -3.606 -5.284 -8.042 1.00 0.59 H new ATOM 0 HA2 GLY A 40 -1.642 -3.267 -7.235 1.00 0.47 H new ATOM 0 HA3 GLY A 40 -2.862 -4.047 -6.248 1.00 0.47 H new ATOM 651 N ASN A 41 -0.920 -5.292 -5.214 1.00 0.54 N ATOM 652 CA ASN A 41 -0.073 -6.241 -4.520 1.00 0.51 C ATOM 653 C ASN A 41 -0.642 -6.448 -3.112 1.00 0.51 C ATOM 654 O ASN A 41 -1.713 -5.927 -2.800 1.00 0.57 O ATOM 655 CB ASN A 41 1.359 -5.696 -4.497 1.00 0.48 C ATOM 656 CG ASN A 41 1.475 -4.345 -3.790 1.00 0.46 C ATOM 657 OD1 ASN A 41 0.705 -4.025 -2.895 1.00 0.51 O ATOM 658 ND2 ASN A 41 2.441 -3.536 -4.192 1.00 0.49 N ATOM 0 H ASN A 41 -1.400 -4.655 -4.577 1.00 0.54 H new ATOM 0 HA ASN A 41 -0.049 -7.208 -5.022 1.00 0.51 H new ATOM 0 HB2 ASN A 41 2.008 -6.417 -3.999 1.00 0.48 H new ATOM 0 HB3 ASN A 41 1.720 -5.596 -5.521 1.00 0.48 H new ATOM 0 HD21 ASN A 41 2.557 -2.622 -3.754 1.00 0.49 H new ATOM 0 HD22 ASN A 41 3.070 -3.826 -4.940 1.00 0.49 H new ATOM 665 N ALA A 42 0.091 -7.175 -2.261 1.00 0.48 N ATOM 666 CA ALA A 42 -0.297 -7.406 -0.871 1.00 0.47 C ATOM 667 C ALA A 42 -0.014 -6.188 0.022 1.00 0.39 C ATOM 668 O ALA A 42 -0.545 -6.090 1.126 1.00 0.53 O ATOM 669 CB ALA A 42 0.433 -8.647 -0.346 1.00 0.55 C ATOM 0 H ALA A 42 0.972 -7.619 -2.521 1.00 0.48 H new ATOM 0 HA ALA A 42 -1.374 -7.570 -0.839 1.00 0.47 H new ATOM 0 HB1 ALA A 42 0.148 -8.825 0.691 1.00 0.55 H new ATOM 0 HB2 ALA A 42 0.161 -9.512 -0.951 1.00 0.55 H new ATOM 0 HB3 ALA A 42 1.510 -8.488 -0.404 1.00 0.55 H new ATOM 675 N ASN A 43 0.832 -5.258 -0.431 1.00 0.38 N ATOM 676 CA ASN A 43 1.231 -4.082 0.328 1.00 0.34 C ATOM 677 C ASN A 43 0.140 -3.018 0.211 1.00 0.35 C ATOM 678 O ASN A 43 0.358 -1.955 -0.362 1.00 0.50 O ATOM 679 CB ASN A 43 2.576 -3.562 -0.203 1.00 0.39 C ATOM 680 CG ASN A 43 3.232 -2.561 0.733 1.00 0.29 C ATOM 681 OD1 ASN A 43 2.660 -2.148 1.737 1.00 0.29 O ATOM 682 ND2 ASN A 43 4.444 -2.142 0.399 1.00 0.31 N ATOM 0 H ASN A 43 1.264 -5.308 -1.354 1.00 0.38 H new ATOM 0 HA ASN A 43 1.357 -4.335 1.381 1.00 0.34 H new ATOM 0 HB2 ASN A 43 3.251 -4.404 -0.357 1.00 0.39 H new ATOM 0 HB3 ASN A 43 2.421 -3.095 -1.176 1.00 0.39 H new ATOM 0 HD21 ASN A 43 4.926 -1.458 0.983 1.00 0.31 H new ATOM 0 HD22 ASN A 43 4.895 -2.503 -0.442 1.00 0.31 H new ATOM 689 N ARG A 44 -1.059 -3.318 0.711 1.00 0.30 N ATOM 690 CA ARG A 44 -2.204 -2.432 0.588 1.00 0.34 C ATOM 691 C ARG A 44 -3.177 -2.752 1.721 1.00 0.33 C ATOM 692 O ARG A 44 -3.600 -3.895 1.875 1.00 0.50 O ATOM 693 CB ARG A 44 -2.836 -2.598 -0.795 1.00 0.60 C ATOM 694 CG ARG A 44 -3.868 -1.488 -1.030 1.00 0.27 C ATOM 695 CD ARG A 44 -4.410 -1.536 -2.457 1.00 0.42 C ATOM 696 NE ARG A 44 -4.810 -2.894 -2.860 1.00 1.46 N ATOM 697 CZ ARG A 44 -5.944 -3.516 -2.505 1.00 3.42 C ATOM 698 NH1 ARG A 44 -6.852 -2.879 -1.758 1.00 4.58 N ATOM 699 NH2 ARG A 44 -6.159 -4.778 -2.898 1.00 4.39 N ATOM 0 H ARG A 44 -1.258 -4.184 1.212 1.00 0.30 H new ATOM 0 HA ARG A 44 -1.909 -1.386 0.676 1.00 0.34 H new ATOM 0 HB2 ARG A 44 -2.065 -2.559 -1.564 1.00 0.60 H new ATOM 0 HB3 ARG A 44 -3.314 -3.574 -0.872 1.00 0.60 H new ATOM 0 HG2 ARG A 44 -4.690 -1.595 -0.322 1.00 0.27 H new ATOM 0 HG3 ARG A 44 -3.411 -0.516 -0.844 1.00 0.27 H new ATOM 0 HD2 ARG A 44 -5.267 -0.868 -2.540 1.00 0.42 H new ATOM 0 HD3 ARG A 44 -3.650 -1.165 -3.144 1.00 0.42 H new ATOM 0 HE ARG A 44 -4.168 -3.408 -3.463 1.00 1.46 H new ATOM 0 HH11 ARG A 44 -6.683 -1.919 -1.458 1.00 4.58 H new ATOM 0 HH12 ARG A 44 -7.714 -3.353 -1.489 1.00 4.58 H new ATOM 0 HH21 ARG A 44 -5.462 -5.261 -3.464 1.00 4.39 H new ATOM 0 HH22 ARG A 44 -7.020 -5.256 -2.631 1.00 4.39 H new ATOM 713 N PHE A 45 -3.500 -1.731 2.507 1.00 0.27 N ATOM 714 CA PHE A 45 -4.202 -1.795 3.775 1.00 0.31 C ATOM 715 C PHE A 45 -5.315 -0.760 3.722 1.00 0.32 C ATOM 716 O PHE A 45 -5.154 0.288 3.095 1.00 0.36 O ATOM 717 CB PHE A 45 -3.188 -1.505 4.881 1.00 0.31 C ATOM 718 CG PHE A 45 -2.001 -2.453 4.872 1.00 0.36 C ATOM 719 CD1 PHE A 45 -2.114 -3.713 5.477 1.00 0.50 C ATOM 720 CD2 PHE A 45 -0.810 -2.113 4.204 1.00 0.36 C ATOM 721 CE1 PHE A 45 -0.987 -4.539 5.605 1.00 0.57 C ATOM 722 CE2 PHE A 45 0.312 -2.956 4.291 1.00 0.49 C ATOM 723 CZ PHE A 45 0.236 -4.147 5.034 1.00 0.59 C ATOM 0 H PHE A 45 -3.260 -0.773 2.254 1.00 0.27 H new ATOM 0 HA PHE A 45 -4.645 -2.771 3.973 1.00 0.31 H new ATOM 0 HB2 PHE A 45 -2.828 -0.482 4.775 1.00 0.31 H new ATOM 0 HB3 PHE A 45 -3.687 -1.568 5.848 1.00 0.31 H new ATOM 0 HD1 PHE A 45 -3.072 -4.049 5.846 1.00 0.50 H new ATOM 0 HD2 PHE A 45 -0.758 -1.204 3.624 1.00 0.36 H new ATOM 0 HE1 PHE A 45 -1.059 -5.474 6.141 1.00 0.57 H new ATOM 0 HE2 PHE A 45 1.230 -2.689 3.788 1.00 0.49 H new ATOM 0 HZ PHE A 45 1.116 -4.760 5.166 1.00 0.59 H new ATOM 733 N LYS A 46 -6.447 -1.050 4.358 1.00 0.37 N ATOM 734 CA LYS A 46 -7.537 -0.097 4.453 1.00 0.42 C ATOM 735 C LYS A 46 -7.226 0.932 5.538 1.00 0.42 C ATOM 736 O LYS A 46 -7.804 2.017 5.513 1.00 0.46 O ATOM 737 CB LYS A 46 -8.869 -0.817 4.700 1.00 0.51 C ATOM 738 CG LYS A 46 -9.261 -1.644 3.465 1.00 1.74 C ATOM 739 CD LYS A 46 -10.562 -2.436 3.662 1.00 2.38 C ATOM 740 CE LYS A 46 -11.797 -1.529 3.786 1.00 2.79 C ATOM 741 NZ LYS A 46 -13.045 -2.309 3.920 1.00 3.80 N ATOM 0 H LYS A 46 -6.629 -1.943 4.816 1.00 0.37 H new ATOM 0 HA LYS A 46 -7.639 0.434 3.507 1.00 0.42 H new ATOM 0 HB2 LYS A 46 -8.783 -1.468 5.570 1.00 0.51 H new ATOM 0 HB3 LYS A 46 -9.649 -0.089 4.922 1.00 0.51 H new ATOM 0 HG2 LYS A 46 -9.373 -0.978 2.609 1.00 1.74 H new ATOM 0 HG3 LYS A 46 -8.453 -2.336 3.227 1.00 1.74 H new ATOM 0 HD2 LYS A 46 -10.699 -3.116 2.821 1.00 2.38 H new ATOM 0 HD3 LYS A 46 -10.476 -3.050 4.558 1.00 2.38 H new ATOM 0 HE2 LYS A 46 -11.682 -0.877 4.652 1.00 2.79 H new ATOM 0 HE3 LYS A 46 -11.864 -0.886 2.909 1.00 2.79 H new ATOM 0 HZ1 LYS A 46 -13.853 -1.660 4.001 1.00 3.80 H new ATOM 0 HZ2 LYS A 46 -13.169 -2.913 3.082 1.00 3.80 H new ATOM 0 HZ3 LYS A 46 -12.993 -2.904 4.771 1.00 3.80 H new ATOM 755 N THR A 47 -6.316 0.620 6.471 1.00 0.38 N ATOM 756 CA THR A 47 -5.934 1.573 7.511 1.00 0.36 C ATOM 757 C THR A 47 -4.416 1.652 7.675 1.00 0.31 C ATOM 758 O THR A 47 -3.686 0.684 7.443 1.00 0.35 O ATOM 759 CB THR A 47 -6.628 1.250 8.843 1.00 0.38 C ATOM 760 OG1 THR A 47 -6.117 0.050 9.359 1.00 0.47 O ATOM 761 CG2 THR A 47 -8.149 1.115 8.703 1.00 0.53 C ATOM 0 H THR A 47 -5.836 -0.279 6.523 1.00 0.38 H new ATOM 0 HA THR A 47 -6.274 2.558 7.192 1.00 0.36 H new ATOM 0 HB THR A 47 -6.428 2.085 9.515 1.00 0.38 H new ATOM 0 HG1 THR A 47 -6.559 -0.155 10.210 1.00 0.47 H new ATOM 0 HG21 THR A 47 -8.585 0.887 9.676 1.00 0.53 H new ATOM 0 HG22 THR A 47 -8.565 2.051 8.330 1.00 0.53 H new ATOM 0 HG23 THR A 47 -8.380 0.311 8.004 1.00 0.53 H new ATOM 769 N ILE A 48 -3.948 2.821 8.114 1.00 0.32 N ATOM 770 CA ILE A 48 -2.556 3.026 8.475 1.00 0.29 C ATOM 771 C ILE A 48 -2.184 2.097 9.618 1.00 0.25 C ATOM 772 O ILE A 48 -1.077 1.584 9.628 1.00 0.28 O ATOM 773 CB ILE A 48 -2.303 4.512 8.806 1.00 0.38 C ATOM 774 CG1 ILE A 48 -0.926 5.027 8.372 1.00 0.73 C ATOM 775 CG2 ILE A 48 -2.674 4.888 10.246 1.00 0.36 C ATOM 776 CD1 ILE A 48 0.157 4.771 9.403 1.00 1.42 C ATOM 0 H ILE A 48 -4.530 3.651 8.227 1.00 0.32 H new ATOM 0 HA ILE A 48 -1.911 2.779 7.632 1.00 0.29 H new ATOM 0 HB ILE A 48 -3.006 5.057 8.176 1.00 0.38 H new ATOM 0 HG12 ILE A 48 -0.646 4.550 7.433 1.00 0.73 H new ATOM 0 HG13 ILE A 48 -0.990 6.098 8.179 1.00 0.73 H new ATOM 0 HG21 ILE A 48 -2.471 5.946 10.410 1.00 0.36 H new ATOM 0 HG22 ILE A 48 -3.733 4.692 10.412 1.00 0.36 H new ATOM 0 HG23 ILE A 48 -2.082 4.293 10.941 1.00 0.36 H new ATOM 0 HD11 ILE A 48 1.107 5.159 9.036 1.00 1.42 H new ATOM 0 HD12 ILE A 48 -0.103 5.271 10.336 1.00 1.42 H new ATOM 0 HD13 ILE A 48 0.246 3.699 9.579 1.00 1.42 H new ATOM 788 N GLU A 49 -3.089 1.861 10.570 1.00 0.26 N ATOM 789 CA GLU A 49 -2.775 1.041 11.730 1.00 0.28 C ATOM 790 C GLU A 49 -2.641 -0.431 11.334 1.00 0.29 C ATOM 791 O GLU A 49 -1.764 -1.130 11.836 1.00 0.33 O ATOM 792 CB GLU A 49 -3.801 1.286 12.840 1.00 0.35 C ATOM 793 CG GLU A 49 -3.697 2.723 13.380 1.00 1.85 C ATOM 794 CD GLU A 49 -2.357 3.010 14.050 1.00 3.17 C ATOM 795 OE1 GLU A 49 -2.066 2.353 15.071 1.00 3.74 O ATOM 796 OE2 GLU A 49 -1.630 3.882 13.523 1.00 4.42 O ATOM 0 H GLU A 49 -4.041 2.227 10.556 1.00 0.26 H new ATOM 0 HA GLU A 49 -1.804 1.331 12.133 1.00 0.28 H new ATOM 0 HB2 GLU A 49 -4.806 1.110 12.456 1.00 0.35 H new ATOM 0 HB3 GLU A 49 -3.640 0.576 13.652 1.00 0.35 H new ATOM 0 HG2 GLU A 49 -3.845 3.426 12.560 1.00 1.85 H new ATOM 0 HG3 GLU A 49 -4.500 2.895 14.097 1.00 1.85 H new ATOM 803 N GLU A 50 -3.467 -0.899 10.397 1.00 0.29 N ATOM 804 CA GLU A 50 -3.313 -2.222 9.807 1.00 0.36 C ATOM 805 C GLU A 50 -1.912 -2.342 9.178 1.00 0.32 C ATOM 806 O GLU A 50 -1.163 -3.265 9.507 1.00 0.39 O ATOM 807 CB GLU A 50 -4.474 -2.397 8.820 1.00 0.52 C ATOM 808 CG GLU A 50 -4.696 -3.751 8.145 1.00 1.33 C ATOM 809 CD GLU A 50 -5.653 -3.620 6.951 1.00 2.83 C ATOM 810 OE1 GLU A 50 -5.940 -2.466 6.544 1.00 4.04 O ATOM 811 OE2 GLU A 50 -6.084 -4.676 6.449 1.00 3.67 O ATOM 0 H GLU A 50 -4.258 -0.371 10.029 1.00 0.29 H new ATOM 0 HA GLU A 50 -3.366 -3.030 10.537 1.00 0.36 H new ATOM 0 HB2 GLU A 50 -5.392 -2.142 9.349 1.00 0.52 H new ATOM 0 HB3 GLU A 50 -4.345 -1.657 8.031 1.00 0.52 H new ATOM 0 HG2 GLU A 50 -3.741 -4.154 7.808 1.00 1.33 H new ATOM 0 HG3 GLU A 50 -5.104 -4.459 8.867 1.00 1.33 H new ATOM 818 N CYS A 51 -1.521 -1.376 8.332 1.00 0.24 N ATOM 819 CA CYS A 51 -0.171 -1.358 7.757 1.00 0.21 C ATOM 820 C CYS A 51 0.891 -1.375 8.847 1.00 0.22 C ATOM 821 O CYS A 51 1.791 -2.219 8.848 1.00 0.24 O ATOM 822 CB CYS A 51 0.049 -0.153 6.825 1.00 0.19 C ATOM 823 SG CYS A 51 1.734 0.031 6.211 1.00 0.23 S ATOM 0 H CYS A 51 -2.117 -0.604 8.034 1.00 0.24 H new ATOM 0 HA CYS A 51 -0.077 -2.264 7.158 1.00 0.21 H new ATOM 0 HB2 CYS A 51 -0.625 -0.243 5.973 1.00 0.19 H new ATOM 0 HB3 CYS A 51 -0.230 0.756 7.358 1.00 0.19 H new ATOM 828 N ARG A 52 0.766 -0.429 9.779 1.00 0.25 N ATOM 829 CA ARG A 52 1.677 -0.247 10.889 1.00 0.34 C ATOM 830 C ARG A 52 1.907 -1.586 11.560 1.00 0.32 C ATOM 831 O ARG A 52 3.039 -2.046 11.641 1.00 0.39 O ATOM 832 CB ARG A 52 1.094 0.767 11.889 1.00 0.66 C ATOM 833 CG ARG A 52 2.127 1.203 12.935 1.00 0.92 C ATOM 834 CD ARG A 52 2.732 2.549 12.525 1.00 0.92 C ATOM 835 NE ARG A 52 1.783 3.624 12.868 1.00 0.87 N ATOM 836 CZ ARG A 52 1.652 4.168 14.089 1.00 1.78 C ATOM 837 NH1 ARG A 52 2.557 3.907 15.040 1.00 2.12 N ATOM 838 NH2 ARG A 52 0.613 4.957 14.360 1.00 2.92 N ATOM 0 H ARG A 52 0.002 0.247 9.774 1.00 0.25 H new ATOM 0 HA ARG A 52 2.629 0.142 10.527 1.00 0.34 H new ATOM 0 HB2 ARG A 52 0.734 1.642 11.349 1.00 0.66 H new ATOM 0 HB3 ARG A 52 0.233 0.326 12.392 1.00 0.66 H new ATOM 0 HG2 ARG A 52 1.656 1.287 13.914 1.00 0.92 H new ATOM 0 HG3 ARG A 52 2.911 0.451 13.023 1.00 0.92 H new ATOM 0 HD2 ARG A 52 3.681 2.707 13.037 1.00 0.92 H new ATOM 0 HD3 ARG A 52 2.941 2.558 11.455 1.00 0.92 H new ATOM 0 HE ARG A 52 1.183 3.980 12.124 1.00 0.87 H new ATOM 0 HH11 ARG A 52 3.347 3.294 14.838 1.00 2.12 H new ATOM 0 HH12 ARG A 52 2.457 4.321 15.967 1.00 2.12 H new ATOM 0 HH21 ARG A 52 -0.084 5.148 13.640 1.00 2.92 H new ATOM 0 HH22 ARG A 52 0.514 5.370 15.288 1.00 2.92 H new ATOM 852 N ARG A 53 0.827 -2.224 11.998 1.00 0.34 N ATOM 853 CA ARG A 53 0.945 -3.397 12.841 1.00 0.38 C ATOM 854 C ARG A 53 1.434 -4.604 12.045 1.00 0.39 C ATOM 855 O ARG A 53 1.999 -5.537 12.613 1.00 0.49 O ATOM 856 CB ARG A 53 -0.381 -3.635 13.558 1.00 0.54 C ATOM 857 CG ARG A 53 -0.251 -4.770 14.582 1.00 1.43 C ATOM 858 CD ARG A 53 -1.054 -4.420 15.829 1.00 1.96 C ATOM 859 NE ARG A 53 -0.401 -3.313 16.553 1.00 2.73 N ATOM 860 CZ ARG A 53 -1.003 -2.571 17.492 1.00 3.78 C ATOM 861 NH1 ARG A 53 -2.290 -2.790 17.798 1.00 4.16 N ATOM 862 NH2 ARG A 53 -0.306 -1.624 18.122 1.00 5.27 N ATOM 0 H ARG A 53 -0.131 -1.948 11.783 1.00 0.34 H new ATOM 0 HA ARG A 53 1.705 -3.231 13.605 1.00 0.38 H new ATOM 0 HB2 ARG A 53 -0.697 -2.721 14.060 1.00 0.54 H new ATOM 0 HB3 ARG A 53 -1.154 -3.883 12.830 1.00 0.54 H new ATOM 0 HG2 ARG A 53 -0.613 -5.705 14.153 1.00 1.43 H new ATOM 0 HG3 ARG A 53 0.797 -4.923 14.841 1.00 1.43 H new ATOM 0 HD2 ARG A 53 -2.069 -4.135 15.551 1.00 1.96 H new ATOM 0 HD3 ARG A 53 -1.134 -5.293 16.477 1.00 1.96 H new ATOM 0 HE ARG A 53 0.570 -3.099 16.324 1.00 2.73 H new ATOM 0 HH11 ARG A 53 -2.811 -3.522 17.316 1.00 4.16 H new ATOM 0 HH12 ARG A 53 -2.748 -2.225 18.513 1.00 4.16 H new ATOM 0 HH21 ARG A 53 0.675 -1.471 17.887 1.00 5.27 H new ATOM 0 HH22 ARG A 53 -0.754 -1.053 18.839 1.00 5.27 H new ATOM 876 N THR A 54 1.224 -4.595 10.728 1.00 0.34 N ATOM 877 CA THR A 54 1.755 -5.629 9.862 1.00 0.38 C ATOM 878 C THR A 54 3.273 -5.485 9.683 1.00 0.37 C ATOM 879 O THR A 54 3.990 -6.488 9.725 1.00 0.51 O ATOM 880 CB THR A 54 1.013 -5.592 8.521 1.00 0.43 C ATOM 881 OG1 THR A 54 -0.369 -5.784 8.737 1.00 0.47 O ATOM 882 CG2 THR A 54 1.505 -6.703 7.594 1.00 0.56 C ATOM 0 H THR A 54 0.686 -3.876 10.243 1.00 0.34 H new ATOM 0 HA THR A 54 1.593 -6.603 10.324 1.00 0.38 H new ATOM 0 HB THR A 54 1.202 -4.622 8.061 1.00 0.43 H new ATOM 0 HG1 THR A 54 -0.758 -4.967 9.115 1.00 0.47 H new ATOM 0 HG21 THR A 54 0.963 -6.655 6.649 1.00 0.56 H new ATOM 0 HG22 THR A 54 2.571 -6.576 7.408 1.00 0.56 H new ATOM 0 HG23 THR A 54 1.332 -7.672 8.063 1.00 0.56 H new ATOM 890 N CYS A 55 3.765 -4.273 9.390 1.00 0.28 N ATOM 891 CA CYS A 55 5.144 -4.101 8.914 1.00 0.35 C ATOM 892 C CYS A 55 6.079 -3.501 9.968 1.00 0.45 C ATOM 893 O CYS A 55 7.225 -3.929 10.105 1.00 0.60 O ATOM 894 CB CYS A 55 5.140 -3.330 7.598 1.00 0.51 C ATOM 895 SG CYS A 55 6.727 -3.442 6.732 1.00 1.37 S ATOM 0 H CYS A 55 3.235 -3.406 9.473 1.00 0.28 H new ATOM 0 HA CYS A 55 5.563 -5.089 8.725 1.00 0.35 H new ATOM 0 HB2 CYS A 55 4.349 -3.717 6.955 1.00 0.51 H new ATOM 0 HB3 CYS A 55 4.908 -2.283 7.793 1.00 0.51 H new ATOM 900 N VAL A 56 5.564 -2.539 10.724 1.00 0.45 N ATOM 901 CA VAL A 56 6.077 -2.028 11.995 1.00 0.45 C ATOM 902 C VAL A 56 5.416 -2.889 13.104 1.00 0.55 C ATOM 903 O VAL A 56 4.916 -3.976 12.808 1.00 0.62 O ATOM 904 CB VAL A 56 5.809 -0.492 12.073 1.00 0.44 C ATOM 905 CG1 VAL A 56 6.634 0.250 13.142 1.00 0.52 C ATOM 906 CG2 VAL A 56 6.100 0.216 10.735 1.00 0.45 C ATOM 0 H VAL A 56 4.710 -2.056 10.445 1.00 0.45 H new ATOM 0 HA VAL A 56 7.157 -2.119 12.114 1.00 0.45 H new ATOM 0 HB VAL A 56 4.753 -0.441 12.337 1.00 0.44 H new ATOM 0 HG11 VAL A 56 6.383 1.310 13.124 1.00 0.52 H new ATOM 0 HG12 VAL A 56 6.407 -0.160 14.126 1.00 0.52 H new ATOM 0 HG13 VAL A 56 7.696 0.125 12.933 1.00 0.52 H new ATOM 0 HG21 VAL A 56 5.900 1.283 10.837 1.00 0.45 H new ATOM 0 HG22 VAL A 56 7.145 0.067 10.465 1.00 0.45 H new ATOM 0 HG23 VAL A 56 5.461 -0.201 9.956 1.00 0.45 H new ATOM 916 N GLY A 57 5.427 -2.451 14.368 1.00 0.80 N ATOM 917 CA GLY A 57 4.530 -2.960 15.418 1.00 1.22 C ATOM 918 C GLY A 57 3.280 -2.074 15.625 1.00 2.91 C ATOM 919 O GLY A 57 2.248 -2.562 16.116 1.00 3.93 O ATOM 0 H GLY A 57 6.065 -1.726 14.697 1.00 0.80 H new ATOM 0 HA2 GLY A 57 4.214 -3.971 15.160 1.00 1.22 H new ATOM 0 HA3 GLY A 57 5.080 -3.028 16.357 1.00 1.22 H new