USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 399 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 42 SER OG : rot -117:sc= 1.26 USER MOD Set 1.2: A 44 ASN : amide:sc= 1.09 K(o=2.3,f=-8.5!) USER MOD Set 2.1: A 27 GLN : amide:sc= 0.52 K(o=2.4,f=1.3) USER MOD Set 2.2: A 36 THR OG1 : rot 144:sc= 1.84 USER MOD Single : A 1 VAL N :NH3+ -115:sc= -0.0145 (180deg=-0.106) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 178:sc= 1.17 (180deg=1.11) USER MOD Single : A 4 LYS NZ :NH3+ 177:sc= 1.2 (180deg=1.19) USER MOD Single : A 6 SER OG : rot 180:sc= 0.191 USER MOD Single : A 7 HIS : no HD1:sc= 0.0408 K(o=0.041,f=-2.9!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.442 K(o=0.44,f=-0.15) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1.05 K(o=1,f=-2.2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0332 USER MOD Single : A 32 SER OG : rot 33:sc= 1.27 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -146:sc= 1.16 (180deg=0.415) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.624 8.222 -17.907 1.00 5.60 N ATOM 2 CA VAL A 1 -7.450 7.329 -17.757 1.00 4.82 C ATOM 3 C VAL A 1 -7.854 5.980 -17.180 1.00 4.47 C ATOM 4 O VAL A 1 -8.845 5.888 -16.452 1.00 4.56 O ATOM 5 CB VAL A 1 -6.310 7.936 -16.917 1.00 4.54 C ATOM 6 CG1 VAL A 1 -5.729 9.177 -17.598 1.00 4.88 C ATOM 7 CG2 VAL A 1 -6.728 8.287 -15.485 1.00 5.06 C ATOM 0 H1 VAL A 1 -8.786 8.416 -18.916 1.00 5.60 H new ATOM 0 H2 VAL A 1 -9.465 7.761 -17.504 1.00 5.60 H new ATOM 0 H3 VAL A 1 -8.446 9.116 -17.406 1.00 5.60 H new ATOM 0 HA VAL A 1 -7.061 7.194 -18.766 1.00 4.82 H new ATOM 0 HB VAL A 1 -5.549 7.159 -16.850 1.00 4.54 H new ATOM 0 HG11 VAL A 1 -4.926 9.586 -16.985 1.00 4.88 H new ATOM 0 HG12 VAL A 1 -5.335 8.904 -18.577 1.00 4.88 H new ATOM 0 HG13 VAL A 1 -6.512 9.926 -17.718 1.00 4.88 H new ATOM 0 HG21 VAL A 1 -5.877 8.709 -14.951 1.00 5.06 H new ATOM 0 HG22 VAL A 1 -7.538 9.016 -15.511 1.00 5.06 H new ATOM 0 HG23 VAL A 1 -7.066 7.386 -14.974 1.00 5.06 H new ATOM 19 N THR A 2 -7.084 4.933 -17.482 1.00 4.38 N ATOM 20 CA THR A 2 -7.294 3.581 -16.939 1.00 4.19 C ATOM 21 C THR A 2 -7.062 3.566 -15.428 1.00 3.51 C ATOM 22 O THR A 2 -6.116 4.187 -14.935 1.00 3.41 O ATOM 23 CB THR A 2 -6.369 2.555 -17.617 1.00 4.64 C ATOM 24 OG1 THR A 2 -6.445 2.680 -19.021 1.00 5.21 O ATOM 25 CG2 THR A 2 -6.747 1.107 -17.298 1.00 5.23 C ATOM 0 H THR A 2 -6.288 4.996 -18.116 1.00 4.38 H new ATOM 0 HA THR A 2 -8.327 3.302 -17.145 1.00 4.19 H new ATOM 0 HB THR A 2 -5.370 2.766 -17.234 1.00 4.64 H new ATOM 0 HG1 THR A 2 -5.851 2.023 -19.441 1.00 5.21 H new ATOM 0 HG21 THR A 2 -6.058 0.431 -17.805 1.00 5.23 H new ATOM 0 HG22 THR A 2 -6.689 0.944 -16.222 1.00 5.23 H new ATOM 0 HG23 THR A 2 -7.764 0.913 -17.640 1.00 5.23 H new ATOM 33 N LYS A 3 -7.902 2.842 -14.684 1.00 3.29 N ATOM 34 CA LYS A 3 -7.802 2.686 -13.227 1.00 2.75 C ATOM 35 C LYS A 3 -6.493 1.994 -12.813 1.00 2.18 C ATOM 36 O LYS A 3 -5.932 1.207 -13.589 1.00 2.13 O ATOM 37 CB LYS A 3 -9.044 1.913 -12.732 1.00 2.97 C ATOM 38 CG LYS A 3 -9.522 2.342 -11.339 1.00 2.94 C ATOM 39 CD LYS A 3 -10.236 3.706 -11.371 1.00 3.09 C ATOM 40 CE LYS A 3 -10.587 4.254 -9.984 1.00 3.41 C ATOM 41 NZ LYS A 3 -11.507 3.374 -9.233 1.00 3.77 N ATOM 0 H LYS A 3 -8.690 2.335 -15.086 1.00 3.29 H new ATOM 0 HA LYS A 3 -7.778 3.670 -12.758 1.00 2.75 H new ATOM 0 HB2 LYS A 3 -9.857 2.054 -13.445 1.00 2.97 H new ATOM 0 HB3 LYS A 3 -8.815 0.847 -12.716 1.00 2.97 H new ATOM 0 HG2 LYS A 3 -10.199 1.587 -10.939 1.00 2.94 H new ATOM 0 HG3 LYS A 3 -8.669 2.395 -10.663 1.00 2.94 H new ATOM 0 HD2 LYS A 3 -9.600 4.426 -11.885 1.00 3.09 H new ATOM 0 HD3 LYS A 3 -11.151 3.613 -11.957 1.00 3.09 H new ATOM 0 HE2 LYS A 3 -9.671 4.388 -9.409 1.00 3.41 H new ATOM 0 HE3 LYS A 3 -11.042 5.239 -10.092 1.00 3.41 H new ATOM 0 HZ1 LYS A 3 -11.682 3.778 -8.291 1.00 3.77 H new ATOM 0 HZ2 LYS A 3 -12.407 3.293 -9.748 1.00 3.77 H new ATOM 0 HZ3 LYS A 3 -11.080 2.431 -9.131 1.00 3.77 H new ATOM 55 N LYS A 4 -6.013 2.228 -11.585 1.00 1.91 N ATOM 56 CA LYS A 4 -4.886 1.464 -11.013 1.00 1.55 C ATOM 57 C LYS A 4 -5.211 -0.014 -10.860 1.00 1.24 C ATOM 58 O LYS A 4 -6.367 -0.438 -10.906 1.00 1.32 O ATOM 59 CB LYS A 4 -4.455 2.049 -9.654 1.00 1.60 C ATOM 60 CG LYS A 4 -3.632 3.313 -9.863 1.00 1.96 C ATOM 61 CD LYS A 4 -2.147 3.061 -10.117 1.00 2.10 C ATOM 62 CE LYS A 4 -1.506 4.426 -10.359 1.00 3.08 C ATOM 63 NZ LYS A 4 -0.193 4.313 -11.028 1.00 3.46 N ATOM 0 H LYS A 4 -6.387 2.944 -10.962 1.00 1.91 H new ATOM 0 HA LYS A 4 -4.060 1.553 -11.718 1.00 1.55 H new ATOM 0 HB2 LYS A 4 -5.335 2.275 -9.051 1.00 1.60 H new ATOM 0 HB3 LYS A 4 -3.871 1.313 -9.102 1.00 1.60 H new ATOM 0 HG2 LYS A 4 -4.044 3.866 -10.707 1.00 1.96 H new ATOM 0 HG3 LYS A 4 -3.735 3.949 -8.984 1.00 1.96 H new ATOM 0 HD2 LYS A 4 -1.687 2.563 -9.263 1.00 2.10 H new ATOM 0 HD3 LYS A 4 -2.007 2.409 -10.979 1.00 2.10 H new ATOM 0 HE2 LYS A 4 -2.172 5.036 -10.969 1.00 3.08 H new ATOM 0 HE3 LYS A 4 -1.384 4.943 -9.407 1.00 3.08 H new ATOM 0 HZ1 LYS A 4 0.183 5.264 -11.218 1.00 3.46 H new ATOM 0 HZ2 LYS A 4 0.467 3.797 -10.412 1.00 3.46 H new ATOM 0 HZ3 LYS A 4 -0.304 3.799 -11.925 1.00 3.46 H new ATOM 77 N ALA A 5 -4.152 -0.777 -10.634 1.00 1.05 N ATOM 78 CA ALA A 5 -4.292 -2.163 -10.180 1.00 0.83 C ATOM 79 C ALA A 5 -5.053 -2.204 -8.845 1.00 0.68 C ATOM 80 O ALA A 5 -4.882 -1.309 -8.011 1.00 0.69 O ATOM 81 CB ALA A 5 -2.923 -2.832 -10.051 1.00 0.88 C ATOM 0 H ALA A 5 -3.188 -0.467 -10.755 1.00 1.05 H new ATOM 0 HA ALA A 5 -4.864 -2.719 -10.922 1.00 0.83 H new ATOM 0 HB1 ALA A 5 -3.051 -3.860 -9.713 1.00 0.88 H new ATOM 0 HB2 ALA A 5 -2.423 -2.828 -11.020 1.00 0.88 H new ATOM 0 HB3 ALA A 5 -2.317 -2.285 -9.328 1.00 0.88 H new ATOM 87 N SER A 6 -5.898 -3.212 -8.612 1.00 0.66 N ATOM 88 CA SER A 6 -6.622 -3.261 -7.339 1.00 0.65 C ATOM 89 C SER A 6 -5.698 -3.651 -6.184 1.00 0.53 C ATOM 90 O SER A 6 -4.789 -4.470 -6.311 1.00 0.46 O ATOM 91 CB SER A 6 -7.943 -4.040 -7.386 1.00 0.70 C ATOM 92 OG SER A 6 -7.797 -5.444 -7.332 1.00 0.72 O ATOM 0 H SER A 6 -6.093 -3.976 -9.259 1.00 0.66 H new ATOM 0 HA SER A 6 -6.953 -2.242 -7.137 1.00 0.65 H new ATOM 0 HB2 SER A 6 -8.569 -3.720 -6.553 1.00 0.70 H new ATOM 0 HB3 SER A 6 -8.473 -3.777 -8.302 1.00 0.70 H new ATOM 0 HG SER A 6 -8.681 -5.866 -7.365 1.00 0.72 H new ATOM 98 N HIS A 7 -5.967 -3.045 -5.031 1.00 0.58 N ATOM 99 CA HIS A 7 -5.404 -3.365 -3.710 1.00 0.52 C ATOM 100 C HIS A 7 -5.348 -4.885 -3.459 1.00 0.47 C ATOM 101 O HIS A 7 -4.314 -5.443 -3.089 1.00 0.56 O ATOM 102 CB HIS A 7 -6.281 -2.624 -2.674 1.00 0.84 C ATOM 103 CG HIS A 7 -7.743 -2.474 -3.063 1.00 1.13 C ATOM 104 ND1 HIS A 7 -8.633 -3.521 -3.340 1.00 1.69 N ATOM 105 CD2 HIS A 7 -8.315 -1.305 -3.479 1.00 1.27 C ATOM 106 CE1 HIS A 7 -9.714 -2.955 -3.907 1.00 2.03 C ATOM 107 NE2 HIS A 7 -9.547 -1.626 -4.006 1.00 1.73 N ATOM 0 H HIS A 7 -6.625 -2.267 -4.985 1.00 0.58 H new ATOM 0 HA HIS A 7 -4.367 -3.037 -3.636 1.00 0.52 H new ATOM 0 HB2 HIS A 7 -6.226 -3.157 -1.725 1.00 0.84 H new ATOM 0 HB3 HIS A 7 -5.861 -1.632 -2.507 1.00 0.84 H new ATOM 0 HD2 HIS A 7 -7.884 -0.317 -3.408 1.00 1.27 H new ATOM 0 HE1 HIS A 7 -10.591 -3.493 -4.236 1.00 2.03 H new ATOM 0 HE2 HIS A 7 -10.217 -0.967 -4.403 1.00 1.73 H new ATOM 115 N LYS A 8 -6.450 -5.562 -3.773 1.00 0.59 N ATOM 116 CA LYS A 8 -6.630 -7.021 -3.788 1.00 0.67 C ATOM 117 C LYS A 8 -5.720 -7.752 -4.779 1.00 0.56 C ATOM 118 O LYS A 8 -5.077 -8.730 -4.405 1.00 0.64 O ATOM 119 CB LYS A 8 -8.103 -7.297 -4.073 1.00 0.85 C ATOM 120 CG LYS A 8 -8.434 -8.784 -4.198 1.00 1.78 C ATOM 121 CD LYS A 8 -8.201 -9.581 -2.903 1.00 2.47 C ATOM 122 CE LYS A 8 -8.728 -11.023 -2.974 1.00 3.46 C ATOM 123 NZ LYS A 8 -8.058 -11.819 -4.030 1.00 4.64 N ATOM 0 H LYS A 8 -7.305 -5.075 -4.044 1.00 0.59 H new ATOM 0 HA LYS A 8 -6.336 -7.415 -2.815 1.00 0.67 H new ATOM 0 HB2 LYS A 8 -8.706 -6.865 -3.274 1.00 0.85 H new ATOM 0 HB3 LYS A 8 -8.387 -6.791 -4.996 1.00 0.85 H new ATOM 0 HG2 LYS A 8 -9.477 -8.891 -4.497 1.00 1.78 H new ATOM 0 HG3 LYS A 8 -7.828 -9.216 -4.994 1.00 1.78 H new ATOM 0 HD2 LYS A 8 -7.133 -9.602 -2.685 1.00 2.47 H new ATOM 0 HD3 LYS A 8 -8.686 -9.065 -2.074 1.00 2.47 H new ATOM 0 HE2 LYS A 8 -8.581 -11.508 -2.009 1.00 3.46 H new ATOM 0 HE3 LYS A 8 -9.801 -11.006 -3.162 1.00 3.46 H new ATOM 0 HZ1 LYS A 8 -8.448 -12.783 -4.038 1.00 4.64 H new ATOM 0 HZ2 LYS A 8 -8.219 -11.373 -4.956 1.00 4.64 H new ATOM 0 HZ3 LYS A 8 -7.037 -11.860 -3.838 1.00 4.64 H new ATOM 137 N ASP A 9 -5.662 -7.320 -6.034 1.00 0.49 N ATOM 138 CA ASP A 9 -4.745 -7.888 -7.049 1.00 0.53 C ATOM 139 C ASP A 9 -3.264 -7.795 -6.634 1.00 0.54 C ATOM 140 O ASP A 9 -2.491 -8.727 -6.865 1.00 0.70 O ATOM 141 CB ASP A 9 -4.924 -7.195 -8.409 1.00 0.63 C ATOM 142 CG ASP A 9 -5.024 -8.207 -9.554 1.00 1.17 C ATOM 143 OD1 ASP A 9 -3.961 -8.631 -10.071 1.00 2.03 O ATOM 144 OD2 ASP A 9 -6.162 -8.570 -9.941 1.00 2.04 O ATOM 0 H ASP A 9 -6.247 -6.564 -6.390 1.00 0.49 H new ATOM 0 HA ASP A 9 -5.011 -8.942 -7.131 1.00 0.53 H new ATOM 0 HB2 ASP A 9 -5.824 -6.580 -8.388 1.00 0.63 H new ATOM 0 HB3 ASP A 9 -4.084 -6.525 -8.589 1.00 0.63 H new ATOM 149 N ALA A 10 -2.875 -6.703 -5.969 1.00 0.46 N ATOM 150 CA ALA A 10 -1.548 -6.517 -5.374 1.00 0.55 C ATOM 151 C ALA A 10 -1.368 -7.231 -4.015 1.00 0.55 C ATOM 152 O ALA A 10 -0.277 -7.222 -3.451 1.00 0.68 O ATOM 153 CB ALA A 10 -1.283 -5.015 -5.270 1.00 0.59 C ATOM 0 H ALA A 10 -3.491 -5.903 -5.826 1.00 0.46 H new ATOM 0 HA ALA A 10 -0.810 -6.989 -6.023 1.00 0.55 H new ATOM 0 HB1 ALA A 10 -0.300 -4.849 -4.829 1.00 0.59 H new ATOM 0 HB2 ALA A 10 -1.315 -4.570 -6.265 1.00 0.59 H new ATOM 0 HB3 ALA A 10 -2.045 -4.554 -4.642 1.00 0.59 H new ATOM 159 N GLY A 11 -2.415 -7.865 -3.485 1.00 0.53 N ATOM 160 CA GLY A 11 -2.374 -8.682 -2.271 1.00 0.70 C ATOM 161 C GLY A 11 -2.229 -7.922 -0.957 1.00 0.65 C ATOM 162 O GLY A 11 -1.547 -8.414 -0.055 1.00 0.77 O ATOM 0 H GLY A 11 -3.345 -7.823 -3.902 1.00 0.53 H new ATOM 0 HA2 GLY A 11 -3.287 -9.275 -2.225 1.00 0.70 H new ATOM 0 HA3 GLY A 11 -1.543 -9.382 -2.356 1.00 0.70 H new ATOM 166 N TYR A 12 -2.847 -6.742 -0.861 1.00 0.56 N ATOM 167 CA TYR A 12 -2.798 -5.871 0.317 1.00 0.56 C ATOM 168 C TYR A 12 -3.416 -6.454 1.604 1.00 0.64 C ATOM 169 O TYR A 12 -4.199 -7.407 1.575 1.00 0.80 O ATOM 170 CB TYR A 12 -3.400 -4.493 -0.003 1.00 0.60 C ATOM 171 CG TYR A 12 -4.897 -4.335 0.240 1.00 1.18 C ATOM 172 CD1 TYR A 12 -5.824 -5.309 -0.193 1.00 2.73 C ATOM 173 CD2 TYR A 12 -5.365 -3.182 0.900 1.00 1.82 C ATOM 174 CE1 TYR A 12 -7.206 -5.121 0.013 1.00 3.36 C ATOM 175 CE2 TYR A 12 -6.742 -2.996 1.118 1.00 2.23 C ATOM 176 CZ TYR A 12 -7.667 -3.962 0.672 1.00 2.62 C ATOM 177 OH TYR A 12 -8.998 -3.759 0.865 1.00 3.35 O ATOM 0 H TYR A 12 -3.410 -6.356 -1.619 1.00 0.56 H new ATOM 0 HA TYR A 12 -1.737 -5.773 0.545 1.00 0.56 H new ATOM 0 HB2 TYR A 12 -2.876 -3.745 0.592 1.00 0.60 H new ATOM 0 HB3 TYR A 12 -3.198 -4.266 -1.050 1.00 0.60 H new ATOM 0 HD1 TYR A 12 -5.472 -6.204 -0.685 1.00 2.73 H new ATOM 0 HD2 TYR A 12 -4.662 -2.436 1.241 1.00 1.82 H new ATOM 0 HE1 TYR A 12 -7.910 -5.863 -0.333 1.00 3.36 H new ATOM 0 HE2 TYR A 12 -7.092 -2.111 1.628 1.00 2.23 H new ATOM 0 HH TYR A 12 -9.135 -2.911 1.336 1.00 3.35 H new ATOM 187 N GLN A 13 -3.091 -5.833 2.738 1.00 0.65 N ATOM 188 CA GLN A 13 -3.629 -6.149 4.068 1.00 0.71 C ATOM 189 C GLN A 13 -3.917 -4.876 4.891 1.00 0.71 C ATOM 190 O GLN A 13 -3.725 -3.753 4.424 1.00 0.87 O ATOM 191 CB GLN A 13 -2.682 -7.139 4.782 1.00 0.72 C ATOM 192 CG GLN A 13 -1.193 -6.758 4.736 1.00 0.75 C ATOM 193 CD GLN A 13 -0.297 -7.701 5.511 1.00 0.79 C ATOM 194 OE1 GLN A 13 -0.563 -8.881 5.716 1.00 0.96 O ATOM 195 NE2 GLN A 13 0.796 -7.195 6.014 1.00 0.73 N ATOM 0 H GLN A 13 -2.420 -5.065 2.760 1.00 0.65 H new ATOM 0 HA GLN A 13 -4.597 -6.637 3.958 1.00 0.71 H new ATOM 0 HB2 GLN A 13 -2.988 -7.224 5.825 1.00 0.72 H new ATOM 0 HB3 GLN A 13 -2.804 -8.124 4.332 1.00 0.72 H new ATOM 0 HG2 GLN A 13 -0.866 -6.733 3.697 1.00 0.75 H new ATOM 0 HG3 GLN A 13 -1.073 -5.750 5.132 1.00 0.75 H new ATOM 0 HE21 GLN A 13 1.027 -6.215 5.850 1.00 0.73 H new ATOM 0 HE22 GLN A 13 1.419 -7.779 6.571 1.00 0.73 H new ATOM 204 N GLU A 14 -4.389 -5.032 6.131 1.00 0.70 N ATOM 205 CA GLU A 14 -4.623 -3.913 7.068 1.00 0.74 C ATOM 206 C GLU A 14 -3.346 -3.368 7.747 1.00 0.66 C ATOM 207 O GLU A 14 -3.399 -2.361 8.463 1.00 0.78 O ATOM 208 CB GLU A 14 -5.687 -4.322 8.103 1.00 0.99 C ATOM 209 CG GLU A 14 -5.225 -5.378 9.121 1.00 1.13 C ATOM 210 CD GLU A 14 -6.383 -5.807 10.029 1.00 1.37 C ATOM 211 OE1 GLU A 14 -6.830 -6.977 9.951 1.00 1.99 O ATOM 212 OE2 GLU A 14 -6.898 -4.986 10.828 1.00 2.15 O ATOM 0 H GLU A 14 -4.624 -5.944 6.523 1.00 0.70 H new ATOM 0 HA GLU A 14 -4.989 -3.077 6.472 1.00 0.74 H new ATOM 0 HB2 GLU A 14 -6.008 -3.432 8.644 1.00 0.99 H new ATOM 0 HB3 GLU A 14 -6.560 -4.705 7.574 1.00 0.99 H new ATOM 0 HG2 GLU A 14 -4.829 -6.247 8.595 1.00 1.13 H new ATOM 0 HG3 GLU A 14 -4.413 -4.975 9.726 1.00 1.13 H new ATOM 219 N SER A 15 -2.201 -4.033 7.549 1.00 0.58 N ATOM 220 CA SER A 15 -0.987 -3.842 8.361 1.00 0.53 C ATOM 221 C SER A 15 0.348 -3.898 7.604 1.00 0.60 C ATOM 222 O SER A 15 0.417 -4.379 6.470 1.00 0.92 O ATOM 223 CB SER A 15 -0.966 -4.881 9.491 1.00 0.65 C ATOM 224 OG SER A 15 -1.330 -6.171 9.033 1.00 0.95 O ATOM 0 H SER A 15 -2.088 -4.728 6.811 1.00 0.58 H new ATOM 0 HA SER A 15 -1.058 -2.820 8.734 1.00 0.53 H new ATOM 0 HB2 SER A 15 0.031 -4.920 9.929 1.00 0.65 H new ATOM 0 HB3 SER A 15 -1.649 -4.571 10.281 1.00 0.65 H new ATOM 0 HG SER A 15 -1.303 -6.803 9.781 1.00 0.95 H new ATOM 230 N PRO A 16 1.449 -3.454 8.239 1.00 0.42 N ATOM 231 CA PRO A 16 2.799 -3.746 7.767 1.00 0.35 C ATOM 232 C PRO A 16 3.114 -5.255 7.791 1.00 0.32 C ATOM 233 O PRO A 16 2.582 -6.013 8.612 1.00 0.45 O ATOM 234 CB PRO A 16 3.749 -2.969 8.687 1.00 0.35 C ATOM 235 CG PRO A 16 2.862 -1.998 9.471 1.00 0.43 C ATOM 236 CD PRO A 16 1.491 -2.667 9.462 1.00 0.39 C ATOM 0 HA PRO A 16 2.911 -3.444 6.726 1.00 0.35 H new ATOM 0 HB2 PRO A 16 4.282 -3.642 9.359 1.00 0.35 H new ATOM 0 HB3 PRO A 16 4.502 -2.433 8.110 1.00 0.35 H new ATOM 0 HG2 PRO A 16 3.229 -1.853 10.487 1.00 0.43 H new ATOM 0 HG3 PRO A 16 2.831 -1.016 9.000 1.00 0.43 H new ATOM 0 HD2 PRO A 16 1.357 -3.299 10.340 1.00 0.39 H new ATOM 0 HD3 PRO A 16 0.693 -1.925 9.479 1.00 0.39 H new ATOM 244 N ASN A 17 4.028 -5.683 6.926 1.00 0.36 N ATOM 245 CA ASN A 17 4.607 -7.025 6.859 1.00 0.48 C ATOM 246 C ASN A 17 6.093 -6.954 7.246 1.00 0.53 C ATOM 247 O ASN A 17 6.914 -6.459 6.470 1.00 0.52 O ATOM 248 CB ASN A 17 4.386 -7.561 5.431 1.00 0.66 C ATOM 249 CG ASN A 17 5.145 -8.843 5.104 1.00 0.85 C ATOM 250 OD1 ASN A 17 5.775 -9.483 5.936 1.00 0.84 O ATOM 251 ND2 ASN A 17 5.117 -9.275 3.869 1.00 1.13 N ATOM 0 H ASN A 17 4.409 -5.066 6.208 1.00 0.36 H new ATOM 0 HA ASN A 17 4.131 -7.711 7.560 1.00 0.48 H new ATOM 0 HB2 ASN A 17 3.321 -7.739 5.286 1.00 0.66 H new ATOM 0 HB3 ASN A 17 4.680 -6.790 4.719 1.00 0.66 H new ATOM 0 HD21 ASN A 17 5.614 -10.129 3.616 1.00 1.13 H new ATOM 0 HD22 ASN A 17 4.598 -8.758 3.159 1.00 1.13 H new ATOM 258 N GLY A 18 6.446 -7.460 8.432 1.00 0.85 N ATOM 259 CA GLY A 18 7.834 -7.529 8.894 1.00 1.17 C ATOM 260 C GLY A 18 8.451 -6.144 9.101 1.00 1.09 C ATOM 261 O GLY A 18 8.244 -5.521 10.145 1.00 1.58 O ATOM 0 H GLY A 18 5.773 -7.835 9.101 1.00 0.85 H new ATOM 0 HA2 GLY A 18 7.875 -8.085 9.830 1.00 1.17 H new ATOM 0 HA3 GLY A 18 8.428 -8.083 8.168 1.00 1.17 H new ATOM 265 N ALA A 19 9.211 -5.661 8.115 1.00 0.84 N ATOM 266 CA ALA A 19 9.788 -4.315 8.063 1.00 0.82 C ATOM 267 C ALA A 19 9.131 -3.384 7.016 1.00 0.72 C ATOM 268 O ALA A 19 9.488 -2.201 6.955 1.00 0.93 O ATOM 269 CB ALA A 19 11.297 -4.456 7.814 1.00 0.93 C ATOM 0 H ALA A 19 9.451 -6.220 7.297 1.00 0.84 H new ATOM 0 HA ALA A 19 9.593 -3.829 9.019 1.00 0.82 H new ATOM 0 HB1 ALA A 19 11.753 -3.467 7.771 1.00 0.93 H new ATOM 0 HB2 ALA A 19 11.748 -5.028 8.625 1.00 0.93 H new ATOM 0 HB3 ALA A 19 11.463 -4.974 6.869 1.00 0.93 H new ATOM 275 N LYS A 20 8.198 -3.878 6.181 1.00 0.54 N ATOM 276 CA LYS A 20 7.614 -3.133 5.050 1.00 0.50 C ATOM 277 C LYS A 20 6.173 -2.705 5.342 1.00 0.41 C ATOM 278 O LYS A 20 5.358 -3.520 5.765 1.00 0.37 O ATOM 279 CB LYS A 20 7.659 -3.987 3.767 1.00 0.57 C ATOM 280 CG LYS A 20 9.060 -4.498 3.374 1.00 0.69 C ATOM 281 CD LYS A 20 9.126 -6.036 3.394 1.00 0.81 C ATOM 282 CE LYS A 20 10.504 -6.585 2.996 1.00 1.03 C ATOM 283 NZ LYS A 20 11.540 -6.289 4.014 1.00 1.92 N ATOM 0 H LYS A 20 7.823 -4.822 6.275 1.00 0.54 H new ATOM 0 HA LYS A 20 8.210 -2.232 4.905 1.00 0.50 H new ATOM 0 HB2 LYS A 20 6.999 -4.845 3.896 1.00 0.57 H new ATOM 0 HB3 LYS A 20 7.259 -3.398 2.942 1.00 0.57 H new ATOM 0 HG2 LYS A 20 9.315 -4.135 2.378 1.00 0.69 H new ATOM 0 HG3 LYS A 20 9.802 -4.092 4.061 1.00 0.69 H new ATOM 0 HD2 LYS A 20 8.875 -6.392 4.393 1.00 0.81 H new ATOM 0 HD3 LYS A 20 8.373 -6.435 2.715 1.00 0.81 H new ATOM 0 HE2 LYS A 20 10.436 -7.663 2.852 1.00 1.03 H new ATOM 0 HE3 LYS A 20 10.803 -6.154 2.040 1.00 1.03 H new ATOM 0 HZ1 LYS A 20 12.453 -6.678 3.703 1.00 1.92 H new ATOM 0 HZ2 LYS A 20 11.625 -5.259 4.134 1.00 1.92 H new ATOM 0 HZ3 LYS A 20 11.270 -6.722 4.920 1.00 1.92 H new ATOM 297 N ARG A 21 5.831 -1.452 5.043 1.00 0.43 N ATOM 298 CA ARG A 21 4.455 -0.907 5.068 1.00 0.40 C ATOM 299 C ARG A 21 4.140 -0.187 3.755 1.00 0.59 C ATOM 300 O ARG A 21 5.008 -0.144 2.878 1.00 1.01 O ATOM 301 CB ARG A 21 4.247 -0.099 6.375 1.00 0.41 C ATOM 302 CG ARG A 21 4.282 1.440 6.349 1.00 0.42 C ATOM 303 CD ARG A 21 4.118 1.965 7.786 1.00 0.53 C ATOM 304 NE ARG A 21 3.698 3.376 7.823 1.00 0.58 N ATOM 305 CZ ARG A 21 4.426 4.439 8.101 1.00 1.12 C ATOM 306 NH1 ARG A 21 5.725 4.401 8.180 1.00 1.87 N ATOM 307 NH2 ARG A 21 3.845 5.585 8.294 1.00 1.21 N ATOM 0 H ARG A 21 6.523 -0.756 4.765 1.00 0.43 H new ATOM 0 HA ARG A 21 3.707 -1.698 5.109 1.00 0.40 H new ATOM 0 HB2 ARG A 21 3.281 -0.393 6.786 1.00 0.41 H new ATOM 0 HB3 ARG A 21 5.008 -0.427 7.082 1.00 0.41 H new ATOM 0 HG2 ARG A 21 5.224 1.789 5.925 1.00 0.42 H new ATOM 0 HG3 ARG A 21 3.484 1.825 5.713 1.00 0.42 H new ATOM 0 HD2 ARG A 21 3.382 1.356 8.311 1.00 0.53 H new ATOM 0 HD3 ARG A 21 5.062 1.855 8.320 1.00 0.53 H new ATOM 0 HE ARG A 21 2.717 3.554 7.605 1.00 0.58 H new ATOM 0 HH11 ARG A 21 6.220 3.523 8.024 1.00 1.87 H new ATOM 0 HH12 ARG A 21 6.248 5.249 8.398 1.00 1.87 H new ATOM 0 HH21 ARG A 21 2.830 5.659 8.230 1.00 1.21 H new ATOM 0 HH22 ARG A 21 4.404 6.410 8.509 1.00 1.21 H new ATOM 321 N CYS A 22 2.953 0.415 3.641 1.00 0.45 N ATOM 322 CA CYS A 22 2.747 1.573 2.762 1.00 0.45 C ATOM 323 C CYS A 22 3.648 2.750 3.212 1.00 0.71 C ATOM 324 O CYS A 22 4.862 2.581 3.268 1.00 1.55 O ATOM 325 CB CYS A 22 1.247 1.886 2.646 1.00 0.36 C ATOM 326 SG CYS A 22 0.358 0.489 1.962 1.00 0.32 S ATOM 0 H CYS A 22 2.118 0.120 4.147 1.00 0.45 H new ATOM 0 HA CYS A 22 3.065 1.354 1.743 1.00 0.45 H new ATOM 0 HB2 CYS A 22 0.845 2.133 3.629 1.00 0.36 H new ATOM 0 HB3 CYS A 22 1.101 2.761 2.013 1.00 0.36 H new ATOM 331 N GLY A 23 3.120 3.919 3.582 1.00 0.72 N ATOM 332 CA GLY A 23 3.866 5.024 4.223 1.00 0.86 C ATOM 333 C GLY A 23 5.189 5.416 3.542 1.00 1.29 C ATOM 334 O GLY A 23 5.206 6.203 2.602 1.00 2.11 O ATOM 0 H GLY A 23 2.133 4.137 3.443 1.00 0.72 H new ATOM 0 HA2 GLY A 23 3.221 5.902 4.257 1.00 0.86 H new ATOM 0 HA3 GLY A 23 4.078 4.745 5.255 1.00 0.86 H new ATOM 338 N THR A 24 6.300 4.833 3.996 1.00 1.44 N ATOM 339 CA THR A 24 7.669 4.940 3.447 1.00 1.99 C ATOM 340 C THR A 24 7.938 4.119 2.164 1.00 1.86 C ATOM 341 O THR A 24 9.071 4.092 1.686 1.00 2.65 O ATOM 342 CB THR A 24 8.671 4.506 4.532 1.00 2.47 C ATOM 343 OG1 THR A 24 8.288 3.244 5.043 1.00 2.80 O ATOM 344 CG2 THR A 24 8.701 5.485 5.705 1.00 3.08 C ATOM 0 H THR A 24 6.273 4.228 4.817 1.00 1.44 H new ATOM 0 HA THR A 24 7.788 5.984 3.156 1.00 1.99 H new ATOM 0 HB THR A 24 9.657 4.473 4.069 1.00 2.47 H new ATOM 0 HG1 THR A 24 8.925 2.964 5.733 1.00 2.80 H new ATOM 0 HG21 THR A 24 9.421 5.141 6.448 1.00 3.08 H new ATOM 0 HG22 THR A 24 8.992 6.473 5.347 1.00 3.08 H new ATOM 0 HG23 THR A 24 7.711 5.541 6.158 1.00 3.08 H new ATOM 352 N CYS A 25 6.928 3.440 1.602 1.00 1.24 N ATOM 353 CA CYS A 25 7.024 2.452 0.512 1.00 1.00 C ATOM 354 C CYS A 25 7.731 2.906 -0.779 1.00 0.93 C ATOM 355 O CYS A 25 8.259 2.073 -1.517 1.00 1.94 O ATOM 356 CB CYS A 25 5.598 1.991 0.175 1.00 1.03 C ATOM 357 SG CYS A 25 5.581 0.812 -1.190 1.00 0.63 S ATOM 0 H CYS A 25 5.965 3.572 1.912 1.00 1.24 H new ATOM 0 HA CYS A 25 7.664 1.656 0.893 1.00 1.00 H new ATOM 0 HB2 CYS A 25 5.146 1.534 1.055 1.00 1.03 H new ATOM 0 HB3 CYS A 25 4.988 2.856 -0.084 1.00 1.03 H new ATOM 362 N ARG A 26 7.728 4.210 -1.064 1.00 1.79 N ATOM 363 CA ARG A 26 8.057 4.863 -2.351 1.00 1.87 C ATOM 364 C ARG A 26 7.024 4.673 -3.453 1.00 1.23 C ATOM 365 O ARG A 26 7.067 5.401 -4.446 1.00 1.67 O ATOM 366 CB ARG A 26 9.489 4.550 -2.821 1.00 2.48 C ATOM 367 CG ARG A 26 10.492 4.769 -1.684 1.00 3.27 C ATOM 368 CD ARG A 26 11.794 5.400 -2.190 1.00 3.87 C ATOM 369 NE ARG A 26 12.567 5.979 -1.077 1.00 4.81 N ATOM 370 CZ ARG A 26 13.270 7.097 -1.084 1.00 5.87 C ATOM 371 NH1 ARG A 26 13.577 7.741 -2.173 1.00 6.54 N ATOM 372 NH2 ARG A 26 13.688 7.573 0.047 1.00 6.87 N ATOM 0 H ARG A 26 7.478 4.897 -0.353 1.00 1.79 H new ATOM 0 HA ARG A 26 8.016 5.929 -2.130 1.00 1.87 H new ATOM 0 HB2 ARG A 26 9.546 3.519 -3.169 1.00 2.48 H new ATOM 0 HB3 ARG A 26 9.747 5.187 -3.668 1.00 2.48 H new ATOM 0 HG2 ARG A 26 10.047 5.412 -0.925 1.00 3.27 H new ATOM 0 HG3 ARG A 26 10.712 3.815 -1.204 1.00 3.27 H new ATOM 0 HD2 ARG A 26 12.393 4.646 -2.700 1.00 3.87 H new ATOM 0 HD3 ARG A 26 11.566 6.175 -2.922 1.00 3.87 H new ATOM 0 HE ARG A 26 12.558 5.457 -0.201 1.00 4.81 H new ATOM 0 HH11 ARG A 26 13.272 7.386 -3.079 1.00 6.54 H new ATOM 0 HH12 ARG A 26 14.123 8.601 -2.120 1.00 6.54 H new ATOM 0 HH21 ARG A 26 13.472 7.085 0.917 1.00 6.87 H new ATOM 0 HH22 ARG A 26 14.233 8.435 0.067 1.00 6.87 H new ATOM 386 N GLN A 27 6.057 3.781 -3.259 1.00 0.70 N ATOM 387 CA GLN A 27 4.808 3.757 -4.019 1.00 1.08 C ATOM 388 C GLN A 27 3.648 4.447 -3.272 1.00 1.09 C ATOM 389 O GLN A 27 2.649 4.772 -3.902 1.00 2.02 O ATOM 390 CB GLN A 27 4.472 2.307 -4.383 1.00 1.61 C ATOM 391 CG GLN A 27 5.500 1.639 -5.317 1.00 2.16 C ATOM 392 CD GLN A 27 5.466 2.168 -6.749 1.00 2.37 C ATOM 393 OE1 GLN A 27 6.399 2.788 -7.243 1.00 2.41 O ATOM 394 NE2 GLN A 27 4.403 1.919 -7.476 1.00 3.31 N ATOM 0 H GLN A 27 6.119 3.042 -2.559 1.00 0.70 H new ATOM 0 HA GLN A 27 4.948 4.333 -4.934 1.00 1.08 H new ATOM 0 HB2 GLN A 27 4.396 1.722 -3.467 1.00 1.61 H new ATOM 0 HB3 GLN A 27 3.492 2.281 -4.860 1.00 1.61 H new ATOM 0 HG2 GLN A 27 6.499 1.788 -4.908 1.00 2.16 H new ATOM 0 HG3 GLN A 27 5.319 0.564 -5.332 1.00 2.16 H new ATOM 0 HE21 GLN A 27 3.620 1.403 -7.075 1.00 3.31 H new ATOM 0 HE22 GLN A 27 4.359 2.241 -8.443 1.00 3.31 H new ATOM 403 N PHE A 28 3.765 4.743 -1.970 1.00 0.59 N ATOM 404 CA PHE A 28 2.715 5.454 -1.228 1.00 0.54 C ATOM 405 C PHE A 28 2.608 6.927 -1.652 1.00 0.60 C ATOM 406 O PHE A 28 3.607 7.553 -2.024 1.00 0.83 O ATOM 407 CB PHE A 28 2.952 5.365 0.286 1.00 0.58 C ATOM 408 CG PHE A 28 1.817 5.942 1.115 1.00 0.56 C ATOM 409 CD1 PHE A 28 0.539 5.350 1.067 1.00 2.13 C ATOM 410 CD2 PHE A 28 2.015 7.105 1.884 1.00 1.89 C ATOM 411 CE1 PHE A 28 -0.533 5.926 1.773 1.00 2.20 C ATOM 412 CE2 PHE A 28 0.946 7.673 2.601 1.00 1.87 C ATOM 413 CZ PHE A 28 -0.331 7.087 2.538 1.00 0.73 C ATOM 0 H PHE A 28 4.580 4.500 -1.407 1.00 0.59 H new ATOM 0 HA PHE A 28 1.773 4.963 -1.470 1.00 0.54 H new ATOM 0 HB2 PHE A 28 3.097 4.320 0.562 1.00 0.58 H new ATOM 0 HB3 PHE A 28 3.874 5.891 0.532 1.00 0.58 H new ATOM 0 HD1 PHE A 28 0.382 4.452 0.487 1.00 2.13 H new ATOM 0 HD2 PHE A 28 2.992 7.563 1.924 1.00 1.89 H new ATOM 0 HE1 PHE A 28 -1.513 5.475 1.727 1.00 2.20 H new ATOM 0 HE2 PHE A 28 1.106 8.558 3.199 1.00 1.87 H new ATOM 0 HZ PHE A 28 -1.156 7.529 3.077 1.00 0.73 H new ATOM 423 N ARG A 29 1.404 7.502 -1.557 1.00 0.56 N ATOM 424 CA ARG A 29 1.108 8.886 -1.943 1.00 0.69 C ATOM 425 C ARG A 29 0.079 9.503 -0.965 1.00 0.68 C ATOM 426 O ARG A 29 -1.066 9.057 -0.928 1.00 0.76 O ATOM 427 CB ARG A 29 0.631 8.828 -3.407 1.00 0.81 C ATOM 428 CG ARG A 29 0.321 10.186 -4.031 1.00 1.02 C ATOM 429 CD ARG A 29 1.580 11.034 -4.291 1.00 1.17 C ATOM 430 NE ARG A 29 1.232 12.379 -4.792 1.00 1.41 N ATOM 431 CZ ARG A 29 2.025 13.257 -5.389 1.00 1.77 C ATOM 432 NH1 ARG A 29 3.277 13.037 -5.659 1.00 2.24 N ATOM 433 NH2 ARG A 29 1.576 14.423 -5.744 1.00 2.05 N ATOM 0 H ARG A 29 0.588 7.005 -1.200 1.00 0.56 H new ATOM 0 HA ARG A 29 1.977 9.541 -1.881 1.00 0.69 H new ATOM 0 HB2 ARG A 29 1.397 8.335 -4.005 1.00 0.81 H new ATOM 0 HB3 ARG A 29 -0.263 8.207 -3.459 1.00 0.81 H new ATOM 0 HG2 ARG A 29 -0.208 10.034 -4.972 1.00 1.02 H new ATOM 0 HG3 ARG A 29 -0.351 10.737 -3.373 1.00 1.02 H new ATOM 0 HD2 ARG A 29 2.155 11.125 -3.370 1.00 1.17 H new ATOM 0 HD3 ARG A 29 2.218 10.528 -5.016 1.00 1.17 H new ATOM 0 HE ARG A 29 0.262 12.668 -4.663 1.00 1.41 H new ATOM 0 HH11 ARG A 29 3.704 12.145 -5.409 1.00 2.24 H new ATOM 0 HH12 ARG A 29 3.833 13.756 -6.121 1.00 2.24 H new ATOM 0 HH21 ARG A 29 0.603 14.671 -5.564 1.00 2.05 H new ATOM 0 HH22 ARG A 29 2.196 15.090 -6.203 1.00 2.05 H new ATOM 447 N PRO A 30 0.449 10.499 -0.140 1.00 0.69 N ATOM 448 CA PRO A 30 -0.428 11.003 0.921 1.00 0.74 C ATOM 449 C PRO A 30 -1.602 11.850 0.378 1.00 0.79 C ATOM 450 O PRO A 30 -1.455 12.472 -0.678 1.00 0.84 O ATOM 451 CB PRO A 30 0.488 11.820 1.839 1.00 0.89 C ATOM 452 CG PRO A 30 1.572 12.330 0.890 1.00 1.27 C ATOM 453 CD PRO A 30 1.739 11.173 -0.094 1.00 0.83 C ATOM 0 HA PRO A 30 -0.914 10.183 1.450 1.00 0.74 H new ATOM 0 HB2 PRO A 30 -0.048 12.641 2.315 1.00 0.89 H new ATOM 0 HB3 PRO A 30 0.908 11.208 2.637 1.00 0.89 H new ATOM 0 HG2 PRO A 30 1.268 13.248 0.386 1.00 1.27 H new ATOM 0 HG3 PRO A 30 2.500 12.548 1.418 1.00 1.27 H new ATOM 0 HD2 PRO A 30 2.025 11.538 -1.081 1.00 0.83 H new ATOM 0 HD3 PRO A 30 2.524 10.492 0.234 1.00 0.83 H new ATOM 461 N PRO A 31 -2.739 11.937 1.103 1.00 0.84 N ATOM 462 CA PRO A 31 -3.023 11.276 2.384 1.00 0.83 C ATOM 463 C PRO A 31 -3.536 9.829 2.271 1.00 0.72 C ATOM 464 O PRO A 31 -3.395 9.077 3.239 1.00 0.75 O ATOM 465 CB PRO A 31 -4.095 12.157 3.040 1.00 0.98 C ATOM 466 CG PRO A 31 -4.877 12.706 1.849 1.00 1.02 C ATOM 467 CD PRO A 31 -3.776 12.919 0.815 1.00 1.01 C ATOM 0 HA PRO A 31 -2.099 11.183 2.955 1.00 0.83 H new ATOM 0 HB2 PRO A 31 -4.734 11.581 3.710 1.00 0.98 H new ATOM 0 HB3 PRO A 31 -3.651 12.957 3.633 1.00 0.98 H new ATOM 0 HG2 PRO A 31 -5.634 12.004 1.500 1.00 1.02 H new ATOM 0 HG3 PRO A 31 -5.392 13.635 2.093 1.00 1.02 H new ATOM 0 HD2 PRO A 31 -4.163 12.789 -0.196 1.00 1.01 H new ATOM 0 HD3 PRO A 31 -3.378 13.932 0.876 1.00 1.01 H new ATOM 475 N SER A 32 -4.153 9.439 1.146 1.00 0.72 N ATOM 476 CA SER A 32 -4.851 8.149 0.980 1.00 0.77 C ATOM 477 C SER A 32 -4.817 7.658 -0.480 1.00 0.86 C ATOM 478 O SER A 32 -5.849 7.319 -1.070 1.00 1.23 O ATOM 479 CB SER A 32 -6.280 8.246 1.547 1.00 0.94 C ATOM 480 OG SER A 32 -6.874 6.972 1.758 1.00 2.14 O ATOM 0 H SER A 32 -4.183 10.020 0.308 1.00 0.72 H new ATOM 0 HA SER A 32 -4.320 7.390 1.554 1.00 0.77 H new ATOM 0 HB2 SER A 32 -6.256 8.792 2.490 1.00 0.94 H new ATOM 0 HB3 SER A 32 -6.900 8.822 0.861 1.00 0.94 H new ATOM 0 HG SER A 32 -6.181 6.325 2.007 1.00 2.14 H new ATOM 486 N SER A 33 -3.621 7.651 -1.078 1.00 0.70 N ATOM 487 CA SER A 33 -3.344 7.185 -2.444 1.00 0.78 C ATOM 488 C SER A 33 -2.074 6.321 -2.518 1.00 0.60 C ATOM 489 O SER A 33 -1.244 6.275 -1.610 1.00 0.51 O ATOM 490 CB SER A 33 -3.223 8.366 -3.415 1.00 0.96 C ATOM 491 OG SER A 33 -4.465 9.020 -3.562 1.00 1.10 O ATOM 0 H SER A 33 -2.782 7.984 -0.604 1.00 0.70 H new ATOM 0 HA SER A 33 -4.191 6.564 -2.737 1.00 0.78 H new ATOM 0 HB2 SER A 33 -2.477 9.070 -3.048 1.00 0.96 H new ATOM 0 HB3 SER A 33 -2.876 8.011 -4.385 1.00 0.96 H new ATOM 0 HG SER A 33 -4.368 9.771 -4.184 1.00 1.10 H new ATOM 497 N CYS A 34 -1.925 5.617 -3.636 1.00 0.56 N ATOM 498 CA CYS A 34 -0.760 4.825 -4.010 1.00 0.39 C ATOM 499 C CYS A 34 -0.473 4.960 -5.515 1.00 0.47 C ATOM 500 O CYS A 34 -1.335 5.368 -6.305 1.00 0.65 O ATOM 501 CB CYS A 34 -1.013 3.375 -3.576 1.00 0.27 C ATOM 502 SG CYS A 34 0.364 2.282 -3.931 1.00 0.36 S ATOM 0 H CYS A 34 -2.657 5.583 -4.346 1.00 0.56 H new ATOM 0 HA CYS A 34 0.135 5.186 -3.504 1.00 0.39 H new ATOM 0 HB2 CYS A 34 -1.219 3.353 -2.506 1.00 0.27 H new ATOM 0 HB3 CYS A 34 -1.904 3.002 -4.080 1.00 0.27 H new ATOM 507 N ILE A 35 0.756 4.630 -5.890 1.00 0.47 N ATOM 508 CA ILE A 35 1.290 4.566 -7.256 1.00 0.63 C ATOM 509 C ILE A 35 1.196 3.121 -7.777 1.00 0.61 C ATOM 510 O ILE A 35 1.083 2.913 -8.982 1.00 0.83 O ATOM 511 CB ILE A 35 2.738 5.125 -7.274 1.00 1.00 C ATOM 512 CG1 ILE A 35 2.769 6.596 -6.783 1.00 1.16 C ATOM 513 CG2 ILE A 35 3.382 5.036 -8.671 1.00 1.37 C ATOM 514 CD1 ILE A 35 4.177 7.169 -6.575 1.00 1.96 C ATOM 0 H ILE A 35 1.464 4.380 -5.199 1.00 0.47 H new ATOM 0 HA ILE A 35 0.700 5.187 -7.930 1.00 0.63 H new ATOM 0 HB ILE A 35 3.319 4.502 -6.594 1.00 1.00 H new ATOM 0 HG12 ILE A 35 2.241 7.218 -7.506 1.00 1.16 H new ATOM 0 HG13 ILE A 35 2.221 6.664 -5.843 1.00 1.16 H new ATOM 0 HG21 ILE A 35 4.394 5.439 -8.632 1.00 1.37 H new ATOM 0 HG22 ILE A 35 3.419 3.994 -8.989 1.00 1.37 H new ATOM 0 HG23 ILE A 35 2.789 5.612 -9.382 1.00 1.37 H new ATOM 0 HD11 ILE A 35 4.103 8.201 -6.232 1.00 1.96 H new ATOM 0 HD12 ILE A 35 4.705 6.575 -5.829 1.00 1.96 H new ATOM 0 HD13 ILE A 35 4.725 7.138 -7.517 1.00 1.96 H new ATOM 526 N THR A 36 1.161 2.116 -6.893 1.00 0.60 N ATOM 527 CA THR A 36 0.844 0.727 -7.267 1.00 0.83 C ATOM 528 C THR A 36 -0.662 0.525 -7.347 1.00 0.78 C ATOM 529 O THR A 36 -1.167 0.109 -8.392 1.00 1.11 O ATOM 530 CB THR A 36 1.408 -0.275 -6.252 1.00 1.24 C ATOM 531 OG1 THR A 36 2.794 -0.092 -6.093 1.00 1.34 O ATOM 532 CG2 THR A 36 1.209 -1.735 -6.649 1.00 2.36 C ATOM 0 H THR A 36 1.351 2.240 -5.899 1.00 0.60 H new ATOM 0 HA THR A 36 1.303 0.550 -8.240 1.00 0.83 H new ATOM 0 HB THR A 36 0.855 -0.078 -5.333 1.00 1.24 H new ATOM 0 HG1 THR A 36 3.041 -0.256 -5.159 1.00 1.34 H new ATOM 0 HG21 THR A 36 1.634 -2.382 -5.882 1.00 2.36 H new ATOM 0 HG22 THR A 36 0.144 -1.943 -6.749 1.00 2.36 H new ATOM 0 HG23 THR A 36 1.707 -1.925 -7.600 1.00 2.36 H new ATOM 540 N VAL A 37 -1.377 0.801 -6.250 1.00 0.68 N ATOM 541 CA VAL A 37 -2.756 0.330 -6.054 1.00 0.72 C ATOM 542 C VAL A 37 -3.812 1.426 -6.153 1.00 0.68 C ATOM 543 O VAL A 37 -3.528 2.619 -6.052 1.00 0.68 O ATOM 544 CB VAL A 37 -2.931 -0.495 -4.761 1.00 0.90 C ATOM 545 CG1 VAL A 37 -1.979 -1.691 -4.717 1.00 1.73 C ATOM 546 CG2 VAL A 37 -2.750 0.310 -3.478 1.00 2.06 C ATOM 0 H VAL A 37 -1.018 1.356 -5.473 1.00 0.68 H new ATOM 0 HA VAL A 37 -2.931 -0.336 -6.899 1.00 0.72 H new ATOM 0 HB VAL A 37 -3.966 -0.834 -4.800 1.00 0.90 H new ATOM 0 HG11 VAL A 37 -2.134 -2.245 -3.791 1.00 1.73 H new ATOM 0 HG12 VAL A 37 -2.175 -2.343 -5.568 1.00 1.73 H new ATOM 0 HG13 VAL A 37 -0.949 -1.338 -4.760 1.00 1.73 H new ATOM 0 HG21 VAL A 37 -2.889 -0.343 -2.616 1.00 2.06 H new ATOM 0 HG22 VAL A 37 -1.746 0.735 -3.453 1.00 2.06 H new ATOM 0 HG23 VAL A 37 -3.485 1.114 -3.446 1.00 2.06 H new ATOM 556 N GLU A 38 -5.055 0.990 -6.333 1.00 0.72 N ATOM 557 CA GLU A 38 -6.308 1.735 -6.177 1.00 0.77 C ATOM 558 C GLU A 38 -6.435 2.573 -4.890 1.00 0.76 C ATOM 559 O GLU A 38 -5.715 2.386 -3.911 1.00 0.81 O ATOM 560 CB GLU A 38 -7.447 0.698 -6.190 1.00 0.92 C ATOM 561 CG GLU A 38 -7.995 0.425 -7.592 1.00 1.14 C ATOM 562 CD GLU A 38 -9.014 1.494 -7.986 1.00 1.69 C ATOM 563 OE1 GLU A 38 -8.679 2.702 -7.968 1.00 2.90 O ATOM 564 OE2 GLU A 38 -10.187 1.142 -8.255 1.00 2.41 O ATOM 0 H GLU A 38 -5.230 0.026 -6.616 1.00 0.72 H new ATOM 0 HA GLU A 38 -6.345 2.457 -6.993 1.00 0.77 H new ATOM 0 HB2 GLU A 38 -7.085 -0.236 -5.760 1.00 0.92 H new ATOM 0 HB3 GLU A 38 -8.258 1.050 -5.552 1.00 0.92 H new ATOM 0 HG2 GLU A 38 -7.177 0.411 -8.312 1.00 1.14 H new ATOM 0 HG3 GLU A 38 -8.462 -0.559 -7.621 1.00 1.14 H new ATOM 571 N SER A 39 -7.391 3.504 -4.890 1.00 0.85 N ATOM 572 CA SER A 39 -7.790 4.317 -3.726 1.00 0.90 C ATOM 573 C SER A 39 -9.263 4.050 -3.338 1.00 1.08 C ATOM 574 O SER A 39 -10.046 3.658 -4.217 1.00 1.25 O ATOM 575 CB SER A 39 -7.559 5.811 -4.010 1.00 0.91 C ATOM 576 OG SER A 39 -8.293 6.234 -5.145 1.00 1.69 O ATOM 0 H SER A 39 -7.931 3.725 -5.727 1.00 0.85 H new ATOM 0 HA SER A 39 -7.167 4.027 -2.879 1.00 0.90 H new ATOM 0 HB2 SER A 39 -7.855 6.399 -3.142 1.00 0.91 H new ATOM 0 HB3 SER A 39 -6.497 5.994 -4.171 1.00 0.91 H new ATOM 0 HG SER A 39 -8.130 7.187 -5.303 1.00 1.69 H new ATOM 582 N PRO A 40 -9.684 4.259 -2.070 1.00 1.11 N ATOM 583 CA PRO A 40 -8.887 4.697 -0.914 1.00 0.96 C ATOM 584 C PRO A 40 -7.911 3.623 -0.410 1.00 0.80 C ATOM 585 O PRO A 40 -8.149 2.423 -0.561 1.00 0.93 O ATOM 586 CB PRO A 40 -9.909 5.046 0.174 1.00 1.09 C ATOM 587 CG PRO A 40 -11.084 4.122 -0.139 1.00 1.44 C ATOM 588 CD PRO A 40 -11.073 4.078 -1.665 1.00 1.34 C ATOM 0 HA PRO A 40 -8.257 5.542 -1.191 1.00 0.96 H new ATOM 0 HB2 PRO A 40 -9.511 4.866 1.173 1.00 1.09 H new ATOM 0 HB3 PRO A 40 -10.200 6.096 0.131 1.00 1.09 H new ATOM 0 HG2 PRO A 40 -10.949 3.132 0.296 1.00 1.44 H new ATOM 0 HG3 PRO A 40 -12.024 4.515 0.249 1.00 1.44 H new ATOM 0 HD2 PRO A 40 -11.463 3.128 -2.029 1.00 1.34 H new ATOM 0 HD3 PRO A 40 -11.705 4.863 -2.081 1.00 1.34 H new ATOM 596 N ILE A 41 -6.807 4.069 0.195 1.00 0.67 N ATOM 597 CA ILE A 41 -5.699 3.222 0.675 1.00 0.62 C ATOM 598 C ILE A 41 -5.028 3.851 1.910 1.00 0.63 C ATOM 599 O ILE A 41 -5.024 5.076 2.063 1.00 0.77 O ATOM 600 CB ILE A 41 -4.739 2.910 -0.501 1.00 0.74 C ATOM 601 CG1 ILE A 41 -3.563 1.979 -0.136 1.00 1.03 C ATOM 602 CG2 ILE A 41 -4.255 4.163 -1.241 1.00 1.97 C ATOM 603 CD1 ILE A 41 -2.271 2.651 0.355 1.00 2.87 C ATOM 0 H ILE A 41 -6.649 5.061 0.373 1.00 0.67 H new ATOM 0 HA ILE A 41 -6.074 2.259 1.023 1.00 0.62 H new ATOM 0 HB ILE A 41 -5.361 2.346 -1.197 1.00 0.74 H new ATOM 0 HG12 ILE A 41 -3.903 1.291 0.638 1.00 1.03 H new ATOM 0 HG13 ILE A 41 -3.321 1.378 -1.013 1.00 1.03 H new ATOM 0 HG21 ILE A 41 -3.587 3.872 -2.052 1.00 1.97 H new ATOM 0 HG22 ILE A 41 -5.112 4.697 -1.651 1.00 1.97 H new ATOM 0 HG23 ILE A 41 -3.721 4.812 -0.547 1.00 1.97 H new ATOM 0 HD11 ILE A 41 -1.526 1.887 0.577 1.00 2.87 H new ATOM 0 HD12 ILE A 41 -1.890 3.316 -0.420 1.00 2.87 H new ATOM 0 HD13 ILE A 41 -2.480 3.227 1.256 1.00 2.87 H new ATOM 615 N SER A 42 -4.498 3.028 2.819 1.00 0.67 N ATOM 616 CA SER A 42 -3.999 3.441 4.142 1.00 0.72 C ATOM 617 C SER A 42 -2.472 3.533 4.218 1.00 0.55 C ATOM 618 O SER A 42 -1.765 2.768 3.568 1.00 0.53 O ATOM 619 CB SER A 42 -4.500 2.438 5.176 1.00 0.91 C ATOM 620 OG SER A 42 -4.396 2.965 6.483 1.00 1.24 O ATOM 0 H SER A 42 -4.400 2.026 2.654 1.00 0.67 H new ATOM 0 HA SER A 42 -4.376 4.445 4.337 1.00 0.72 H new ATOM 0 HB2 SER A 42 -5.538 2.180 4.965 1.00 0.91 H new ATOM 0 HB3 SER A 42 -3.922 1.517 5.104 1.00 0.91 H new ATOM 0 HG SER A 42 -3.770 2.422 7.006 1.00 1.24 H new ATOM 626 N GLU A 43 -1.930 4.401 5.078 1.00 0.57 N ATOM 627 CA GLU A 43 -0.475 4.608 5.216 1.00 0.54 C ATOM 628 C GLU A 43 0.312 3.429 5.830 1.00 0.48 C ATOM 629 O GLU A 43 1.524 3.527 6.004 1.00 0.56 O ATOM 630 CB GLU A 43 -0.167 5.905 5.981 1.00 0.69 C ATOM 631 CG GLU A 43 -0.553 5.859 7.464 1.00 0.78 C ATOM 632 CD GLU A 43 0.430 6.635 8.351 1.00 1.33 C ATOM 633 OE1 GLU A 43 1.187 5.982 9.113 1.00 2.79 O ATOM 634 OE2 GLU A 43 0.444 7.892 8.318 1.00 1.68 O ATOM 0 H GLU A 43 -2.486 4.985 5.703 1.00 0.57 H new ATOM 0 HA GLU A 43 -0.121 4.684 4.188 1.00 0.54 H new ATOM 0 HB2 GLU A 43 0.899 6.119 5.900 1.00 0.69 H new ATOM 0 HB3 GLU A 43 -0.695 6.731 5.504 1.00 0.69 H new ATOM 0 HG2 GLU A 43 -1.554 6.272 7.589 1.00 0.78 H new ATOM 0 HG3 GLU A 43 -0.593 4.821 7.794 1.00 0.78 H new ATOM 641 N ASN A 44 -0.349 2.327 6.176 1.00 0.50 N ATOM 642 CA ASN A 44 0.223 1.152 6.838 1.00 0.49 C ATOM 643 C ASN A 44 0.039 -0.167 6.059 1.00 0.59 C ATOM 644 O ASN A 44 0.968 -0.972 6.022 1.00 1.44 O ATOM 645 CB ASN A 44 -0.361 1.063 8.263 1.00 0.67 C ATOM 646 CG ASN A 44 -1.868 1.106 8.373 1.00 1.22 C ATOM 647 OD1 ASN A 44 -2.624 1.157 7.412 1.00 2.05 O ATOM 648 ND2 ASN A 44 -2.333 1.198 9.585 1.00 1.43 N ATOM 0 H ASN A 44 -1.347 2.222 5.994 1.00 0.50 H new ATOM 0 HA ASN A 44 1.304 1.286 6.878 1.00 0.49 H new ATOM 0 HB2 ASN A 44 -0.011 0.137 8.719 1.00 0.67 H new ATOM 0 HB3 ASN A 44 0.049 1.883 8.852 1.00 0.67 H new ATOM 0 HD21 ASN A 44 -3.335 1.314 9.740 1.00 1.43 H new ATOM 0 HD22 ASN A 44 -1.696 1.155 10.380 1.00 1.43 H new ATOM 655 N GLY A 45 -1.129 -0.385 5.455 1.00 0.72 N ATOM 656 CA GLY A 45 -1.574 -1.647 4.855 1.00 0.79 C ATOM 657 C GLY A 45 -0.872 -2.102 3.574 1.00 1.01 C ATOM 658 O GLY A 45 -1.474 -2.067 2.502 1.00 2.22 O ATOM 0 H GLY A 45 -1.829 0.352 5.365 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -1.458 -2.434 5.600 1.00 0.79 H new ATOM 0 HA3 GLY A 45 -2.640 -1.562 4.643 1.00 0.79 H new ATOM 662 N TRP A 46 0.374 -2.551 3.736 1.00 0.59 N ATOM 663 CA TRP A 46 1.290 -3.108 2.734 1.00 0.48 C ATOM 664 C TRP A 46 0.631 -3.994 1.665 1.00 0.43 C ATOM 665 O TRP A 46 -0.220 -4.826 1.989 1.00 0.42 O ATOM 666 CB TRP A 46 2.292 -3.972 3.514 1.00 0.53 C ATOM 667 CG TRP A 46 3.303 -4.752 2.735 1.00 0.62 C ATOM 668 CD1 TRP A 46 4.491 -4.291 2.286 1.00 0.72 C ATOM 669 CD2 TRP A 46 3.220 -6.141 2.286 1.00 0.73 C ATOM 670 NE1 TRP A 46 5.169 -5.309 1.642 1.00 0.86 N ATOM 671 CE2 TRP A 46 4.434 -6.475 1.616 1.00 0.85 C ATOM 672 CE3 TRP A 46 2.233 -7.148 2.361 1.00 0.83 C ATOM 673 CZ2 TRP A 46 4.660 -7.750 1.075 1.00 1.00 C ATOM 674 CZ3 TRP A 46 2.441 -8.420 1.795 1.00 0.99 C ATOM 675 CH2 TRP A 46 3.654 -8.727 1.156 1.00 1.05 C ATOM 0 H TRP A 46 0.810 -2.533 4.658 1.00 0.59 H new ATOM 0 HA TRP A 46 1.731 -2.273 2.190 1.00 0.48 H new ATOM 0 HB2 TRP A 46 2.831 -3.320 4.201 1.00 0.53 H new ATOM 0 HB3 TRP A 46 1.724 -4.676 4.122 1.00 0.53 H new ATOM 0 HD1 TRP A 46 4.855 -3.282 2.411 1.00 0.72 H new ATOM 0 HE1 TRP A 46 6.099 -5.210 1.236 1.00 0.86 H new ATOM 0 HE3 TRP A 46 1.300 -6.938 2.863 1.00 0.83 H new ATOM 0 HZ2 TRP A 46 5.602 -7.979 0.599 1.00 1.00 H new ATOM 0 HZ3 TRP A 46 1.662 -9.166 1.852 1.00 0.99 H new ATOM 0 HH2 TRP A 46 3.812 -9.707 0.730 1.00 1.05 H new ATOM 686 N CYS A 47 1.125 -3.905 0.423 1.00 0.47 N ATOM 687 CA CYS A 47 0.874 -4.846 -0.673 1.00 0.40 C ATOM 688 C CYS A 47 2.179 -5.483 -1.185 1.00 0.38 C ATOM 689 O CYS A 47 3.284 -5.054 -0.859 1.00 0.49 O ATOM 690 CB CYS A 47 0.124 -4.109 -1.790 1.00 0.40 C ATOM 691 SG CYS A 47 1.260 -3.200 -2.855 1.00 0.37 S ATOM 0 H CYS A 47 1.738 -3.139 0.144 1.00 0.47 H new ATOM 0 HA CYS A 47 0.259 -5.669 -0.309 1.00 0.40 H new ATOM 0 HB2 CYS A 47 -0.441 -4.826 -2.386 1.00 0.40 H new ATOM 0 HB3 CYS A 47 -0.598 -3.419 -1.352 1.00 0.40 H new ATOM 696 N ARG A 48 2.070 -6.523 -2.018 1.00 0.45 N ATOM 697 CA ARG A 48 3.198 -7.366 -2.461 1.00 0.58 C ATOM 698 C ARG A 48 4.153 -6.688 -3.458 1.00 0.89 C ATOM 699 O ARG A 48 5.205 -7.266 -3.751 1.00 1.13 O ATOM 700 CB ARG A 48 2.639 -8.663 -3.079 1.00 0.75 C ATOM 701 CG ARG A 48 1.780 -9.525 -2.133 1.00 1.15 C ATOM 702 CD ARG A 48 1.027 -10.630 -2.894 1.00 2.24 C ATOM 703 NE ARG A 48 1.944 -11.559 -3.587 1.00 2.55 N ATOM 704 CZ ARG A 48 2.265 -11.564 -4.869 1.00 3.74 C ATOM 705 NH1 ARG A 48 1.631 -10.884 -5.775 1.00 4.95 N ATOM 706 NH2 ARG A 48 3.263 -12.272 -5.295 1.00 4.29 N ATOM 0 H ARG A 48 1.176 -6.813 -2.415 1.00 0.45 H new ATOM 0 HA ARG A 48 3.797 -7.568 -1.573 1.00 0.58 H new ATOM 0 HB2 ARG A 48 2.039 -8.402 -3.951 1.00 0.75 H new ATOM 0 HB3 ARG A 48 3.474 -9.266 -3.435 1.00 0.75 H new ATOM 0 HG2 ARG A 48 2.418 -9.977 -1.373 1.00 1.15 H new ATOM 0 HG3 ARG A 48 1.064 -8.890 -1.612 1.00 1.15 H new ATOM 0 HD2 ARG A 48 0.405 -11.190 -2.195 1.00 2.24 H new ATOM 0 HD3 ARG A 48 0.356 -10.174 -3.622 1.00 2.24 H new ATOM 0 HE ARG A 48 2.379 -12.279 -3.010 1.00 2.55 H new ATOM 0 HH11 ARG A 48 0.835 -10.303 -5.512 1.00 4.95 H new ATOM 0 HH12 ARG A 48 1.929 -10.931 -6.749 1.00 4.95 H new ATOM 0 HH21 ARG A 48 3.808 -12.832 -4.639 1.00 4.29 H new ATOM 0 HH22 ARG A 48 3.504 -12.270 -6.286 1.00 4.29 H new ATOM 720 N LEU A 49 3.792 -5.529 -4.024 1.00 1.00 N ATOM 721 CA LEU A 49 4.341 -5.007 -5.294 1.00 1.10 C ATOM 722 C LEU A 49 5.039 -3.629 -5.184 1.00 1.02 C ATOM 723 O LEU A 49 5.179 -2.912 -6.179 1.00 1.16 O ATOM 724 CB LEU A 49 3.237 -5.039 -6.374 1.00 1.27 C ATOM 725 CG LEU A 49 2.604 -6.412 -6.672 1.00 1.96 C ATOM 726 CD1 LEU A 49 1.548 -6.261 -7.770 1.00 2.06 C ATOM 727 CD2 LEU A 49 3.625 -7.451 -7.143 1.00 3.44 C ATOM 0 H LEU A 49 3.096 -4.911 -3.607 1.00 1.00 H new ATOM 0 HA LEU A 49 5.155 -5.669 -5.590 1.00 1.10 H new ATOM 0 HB2 LEU A 49 2.443 -4.356 -6.070 1.00 1.27 H new ATOM 0 HB3 LEU A 49 3.656 -4.648 -7.301 1.00 1.27 H new ATOM 0 HG LEU A 49 2.168 -6.762 -5.736 1.00 1.96 H new ATOM 0 HD11 LEU A 49 1.101 -7.232 -7.981 1.00 2.06 H new ATOM 0 HD12 LEU A 49 0.774 -5.569 -7.438 1.00 2.06 H new ATOM 0 HD13 LEU A 49 2.017 -5.874 -8.675 1.00 2.06 H new ATOM 0 HD21 LEU A 49 3.119 -8.397 -7.337 1.00 3.44 H new ATOM 0 HD22 LEU A 49 4.104 -7.102 -8.058 1.00 3.44 H new ATOM 0 HD23 LEU A 49 4.380 -7.595 -6.370 1.00 3.44 H new ATOM 739 N TYR A 50 5.502 -3.269 -3.986 1.00 1.14 N ATOM 740 CA TYR A 50 6.268 -2.051 -3.670 1.00 1.18 C ATOM 741 C TYR A 50 7.536 -1.834 -4.528 1.00 1.47 C ATOM 742 O TYR A 50 8.003 -2.733 -5.236 1.00 1.93 O ATOM 743 CB TYR A 50 6.638 -2.091 -2.178 1.00 1.48 C ATOM 744 CG TYR A 50 7.363 -3.350 -1.740 1.00 1.33 C ATOM 745 CD1 TYR A 50 8.763 -3.457 -1.847 1.00 2.49 C ATOM 746 CD2 TYR A 50 6.610 -4.435 -1.257 1.00 2.40 C ATOM 747 CE1 TYR A 50 9.406 -4.653 -1.473 1.00 3.48 C ATOM 748 CE2 TYR A 50 7.247 -5.646 -0.924 1.00 2.99 C ATOM 749 CZ TYR A 50 8.649 -5.755 -1.023 1.00 3.30 C ATOM 750 OH TYR A 50 9.273 -6.914 -0.686 1.00 4.46 O ATOM 0 H TYR A 50 5.347 -3.848 -3.161 1.00 1.14 H new ATOM 0 HA TYR A 50 5.625 -1.204 -3.909 1.00 1.18 H new ATOM 0 HB2 TYR A 50 7.264 -1.229 -1.949 1.00 1.48 H new ATOM 0 HB3 TYR A 50 5.727 -1.988 -1.588 1.00 1.48 H new ATOM 0 HD1 TYR A 50 9.343 -2.623 -2.215 1.00 2.49 H new ATOM 0 HD2 TYR A 50 5.541 -4.339 -1.141 1.00 2.40 H new ATOM 0 HE1 TYR A 50 10.482 -4.727 -1.531 1.00 3.48 H new ATOM 0 HE2 TYR A 50 6.662 -6.491 -0.593 1.00 2.99 H new ATOM 0 HH TYR A 50 8.607 -7.572 -0.396 1.00 4.46 H new ATOM 760 N ALA A 51 8.112 -0.629 -4.436 1.00 1.65 N ATOM 761 CA ALA A 51 9.388 -0.243 -5.053 1.00 2.22 C ATOM 762 C ALA A 51 10.554 -0.254 -4.043 1.00 2.62 C ATOM 763 O ALA A 51 10.334 -0.282 -2.828 1.00 2.74 O ATOM 764 CB ALA A 51 9.227 1.142 -5.699 1.00 2.66 C ATOM 0 H ALA A 51 7.686 0.134 -3.909 1.00 1.65 H new ATOM 0 HA ALA A 51 9.642 -0.979 -5.816 1.00 2.22 H new ATOM 0 HB1 ALA A 51 10.168 1.440 -6.161 1.00 2.66 H new ATOM 0 HB2 ALA A 51 8.447 1.100 -6.459 1.00 2.66 H new ATOM 0 HB3 ALA A 51 8.951 1.870 -4.936 1.00 2.66 H new ATOM 770 N GLY A 52 11.792 -0.202 -4.548 1.00 3.54 N ATOM 771 CA GLY A 52 13.012 -0.104 -3.744 1.00 4.40 C ATOM 772 C GLY A 52 13.189 1.253 -3.047 1.00 4.57 C ATOM 773 O GLY A 52 12.667 2.273 -3.509 1.00 5.17 O ATOM 0 H GLY A 52 11.976 -0.228 -5.551 1.00 3.54 H new ATOM 0 HA2 GLY A 52 13.003 -0.891 -2.990 1.00 4.40 H new ATOM 0 HA3 GLY A 52 13.874 -0.287 -4.385 1.00 4.40 H new ATOM 777 N LYS A 53 13.915 1.262 -1.920 1.00 4.62 N ATOM 778 CA LYS A 53 14.164 2.406 -1.045 1.00 4.96 C ATOM 779 C LYS A 53 15.613 2.888 -1.182 1.00 5.64 C ATOM 780 O LYS A 53 16.529 2.160 -1.578 1.00 5.71 O ATOM 781 CB LYS A 53 13.813 2.046 0.418 1.00 5.04 C ATOM 782 CG LYS A 53 12.322 2.030 0.790 1.00 5.44 C ATOM 783 CD LYS A 53 11.519 1.013 -0.020 1.00 5.68 C ATOM 784 CE LYS A 53 10.176 0.703 0.636 1.00 7.01 C ATOM 785 NZ LYS A 53 9.463 -0.350 -0.122 1.00 7.96 N ATOM 0 H LYS A 53 14.370 0.416 -1.578 1.00 4.62 H new ATOM 0 HA LYS A 53 13.519 3.231 -1.348 1.00 4.96 H new ATOM 0 HB2 LYS A 53 14.227 1.061 0.634 1.00 5.04 H new ATOM 0 HB3 LYS A 53 14.319 2.755 1.073 1.00 5.04 H new ATOM 0 HG2 LYS A 53 12.220 1.804 1.851 1.00 5.44 H new ATOM 0 HG3 LYS A 53 11.903 3.024 0.634 1.00 5.44 H new ATOM 0 HD2 LYS A 53 11.352 1.399 -1.026 1.00 5.68 H new ATOM 0 HD3 LYS A 53 12.095 0.093 -0.123 1.00 5.68 H new ATOM 0 HE2 LYS A 53 10.333 0.377 1.664 1.00 7.01 H new ATOM 0 HE3 LYS A 53 9.567 1.606 0.677 1.00 7.01 H new ATOM 0 HZ1 LYS A 53 8.439 -0.174 -0.081 1.00 7.96 H new ATOM 0 HZ2 LYS A 53 9.777 -0.337 -1.113 1.00 7.96 H new ATOM 0 HZ3 LYS A 53 9.671 -1.280 0.295 1.00 7.96 H new ATOM 799 N ALA A 54 15.789 4.140 -0.794 1.00 6.75 N ATOM 800 CA ALA A 54 17.053 4.895 -0.801 1.00 7.89 C ATOM 801 C ALA A 54 17.831 4.796 0.518 1.00 9.07 C ATOM 802 O ALA A 54 17.221 4.542 1.584 1.00 9.67 O ATOM 803 CB ALA A 54 16.781 6.350 -1.209 1.00 9.01 C ATOM 0 H ALA A 54 15.012 4.700 -0.442 1.00 6.75 H new ATOM 0 HA ALA A 54 17.708 4.436 -1.542 1.00 7.89 H new ATOM 0 HB1 ALA A 54 17.718 6.908 -1.214 1.00 9.01 H new ATOM 0 HB2 ALA A 54 16.340 6.372 -2.206 1.00 9.01 H new ATOM 0 HB3 ALA A 54 16.092 6.805 -0.498 1.00 9.01 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 0.923 1.319 -2.055 1.00 0.28 FE HETATM 811 FE2 SF4 A 101 3.415 0.407 -1.294 1.00 0.28 FE HETATM 812 FE3 SF4 A 101 1.269 0.176 0.096 1.00 0.21 FE HETATM 813 FE4 SF4 A 101 1.442 -1.367 -1.715 1.00 0.31 FE HETATM 814 S1 SF4 A 101 2.865 -1.366 0.006 1.00 0.28 S HETATM 815 S2 SF4 A 101 -0.412 -0.276 -1.134 1.00 0.30 S HETATM 816 S3 SF4 A 101 2.467 0.003 -3.214 1.00 0.32 S HETATM 817 S4 SF4 A 101 2.194 2.154 -0.479 1.00 0.29 S