USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 580 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 1 SER N :NH3+ 176:sc= 0 (180deg=-0.0132) USER MOD Single : A 1 SER OG : rot 180:sc= -2.81! USER MOD Single : A 2 HIS : no HD1:sc= -0.871! C(o=-0.87!,f=-3.7!) USER MOD Single : A 3 SER OG : rot -81:sc= 1.08 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 60:sc= -0.114 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.36 USER MOD Single : A 14 THR OG1 : rot 71:sc= 1.06 USER MOD Single : A 15 GLN : amide:sc= -2.23! X(o=-2.2!,f=-2.6) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.26 K(o=-1.3,f=-2.6!) USER MOD Single : A 40 SER OG : rot 167:sc= 0.195 USER MOD Single : A 41 SER OG : rot 131:sc= -2.19 USER MOD Single : A 44 THR OG1 : rot 102:sc= -1.12 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot -130:sc= -0.0214 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 30:sc= -1.5 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 MET CE :methyl -132:sc= 0 (180deg=-0.788) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.289 -6.337 11.516 1.00 5.63 N ATOM 2 CA SER A 1 -3.512 -5.976 10.126 1.00 4.82 C ATOM 3 C SER A 1 -2.353 -5.115 9.617 1.00 3.69 C ATOM 4 O SER A 1 -2.571 -4.050 9.043 1.00 3.94 O ATOM 5 CB SER A 1 -4.838 -5.233 9.955 1.00 5.13 C ATOM 6 OG SER A 1 -5.881 -6.098 9.511 1.00 6.36 O ATOM 0 H1 SER A 1 -4.111 -6.864 11.874 1.00 5.63 H new ATOM 0 H2 SER A 1 -2.439 -6.931 11.588 1.00 5.63 H new ATOM 0 H3 SER A 1 -3.157 -5.474 12.082 1.00 5.63 H new ATOM 0 HA SER A 1 -3.562 -6.893 9.539 1.00 4.82 H new ATOM 0 HB2 SER A 1 -5.124 -4.778 10.903 1.00 5.13 H new ATOM 0 HB3 SER A 1 -4.710 -4.422 9.238 1.00 5.13 H new ATOM 0 HG SER A 1 -6.712 -5.587 9.416 1.00 6.36 H new ATOM 12 N HIS A 2 -1.145 -5.611 9.846 1.00 3.40 N ATOM 13 CA HIS A 2 0.048 -4.902 9.417 1.00 2.85 C ATOM 14 C HIS A 2 0.568 -5.513 8.115 1.00 2.41 C ATOM 15 O HIS A 2 -0.077 -6.382 7.532 1.00 2.79 O ATOM 16 CB HIS A 2 1.100 -4.889 10.527 1.00 3.84 C ATOM 17 CG HIS A 2 1.007 -6.059 11.476 1.00 4.56 C ATOM 18 ND1 HIS A 2 0.715 -7.345 11.054 1.00 5.12 N ATOM 19 CD2 HIS A 2 1.169 -6.126 12.829 1.00 5.61 C ATOM 20 CE1 HIS A 2 0.705 -8.141 12.113 1.00 6.09 C ATOM 21 NE2 HIS A 2 0.985 -7.383 13.212 1.00 6.34 N ATOM 0 H HIS A 2 -0.968 -6.495 10.323 1.00 3.40 H new ATOM 0 HA HIS A 2 -0.197 -3.859 9.216 1.00 2.85 H new ATOM 0 HB2 HIS A 2 2.091 -4.880 10.074 1.00 3.84 H new ATOM 0 HB3 HIS A 2 1.001 -3.964 11.096 1.00 3.84 H new ATOM 0 HD2 HIS A 2 1.407 -5.296 13.478 1.00 5.61 H new ATOM 0 HE1 HIS A 2 0.510 -9.203 12.107 1.00 6.09 H new ATOM 0 HE2 HIS A 2 1.043 -7.726 14.171 1.00 6.34 H new ATOM 29 N SER A 3 1.731 -5.033 7.696 1.00 2.22 N ATOM 30 CA SER A 3 2.345 -5.521 6.473 1.00 1.98 C ATOM 31 C SER A 3 1.773 -4.775 5.267 1.00 1.84 C ATOM 32 O SER A 3 0.580 -4.478 5.224 1.00 2.02 O ATOM 33 CB SER A 3 2.134 -7.028 6.315 1.00 2.09 C ATOM 34 OG SER A 3 0.947 -7.327 5.585 1.00 2.24 O ATOM 0 H SER A 3 2.263 -4.311 8.182 1.00 2.22 H new ATOM 0 HA SER A 3 3.418 -5.336 6.531 1.00 1.98 H new ATOM 0 HB2 SER A 3 2.993 -7.463 5.804 1.00 2.09 H new ATOM 0 HB3 SER A 3 2.081 -7.492 7.300 1.00 2.09 H new ATOM 0 HG SER A 3 0.172 -7.268 6.182 1.00 2.24 H new ATOM 40 N VAL A 4 2.651 -4.493 4.315 1.00 1.87 N ATOM 41 CA VAL A 4 2.247 -3.788 3.110 1.00 1.80 C ATOM 42 C VAL A 4 2.993 -4.372 1.908 1.00 1.82 C ATOM 43 O VAL A 4 3.053 -3.750 0.849 1.00 2.30 O ATOM 44 CB VAL A 4 2.476 -2.285 3.283 1.00 1.98 C ATOM 45 CG1 VAL A 4 1.585 -1.482 2.333 1.00 3.20 C ATOM 46 CG2 VAL A 4 2.253 -1.860 4.735 1.00 1.84 C ATOM 0 H VAL A 4 3.640 -4.740 4.354 1.00 1.87 H new ATOM 0 HA VAL A 4 1.181 -3.923 2.927 1.00 1.80 H new ATOM 0 HB VAL A 4 3.514 -2.073 3.028 1.00 1.98 H new ATOM 0 HG11 VAL A 4 1.767 -0.417 2.476 1.00 3.20 H new ATOM 0 HG12 VAL A 4 1.814 -1.754 1.303 1.00 3.20 H new ATOM 0 HG13 VAL A 4 0.538 -1.702 2.543 1.00 3.20 H new ATOM 0 HG21 VAL A 4 2.422 -0.787 4.830 1.00 1.84 H new ATOM 0 HG22 VAL A 4 1.230 -2.093 5.029 1.00 1.84 H new ATOM 0 HG23 VAL A 4 2.948 -2.396 5.382 1.00 1.84 H new ATOM 56 N LYS A 5 3.542 -5.560 2.114 1.00 1.62 N ATOM 57 CA LYS A 5 4.281 -6.234 1.060 1.00 1.63 C ATOM 58 C LYS A 5 3.567 -6.021 -0.276 1.00 1.63 C ATOM 59 O LYS A 5 2.339 -6.059 -0.340 1.00 2.03 O ATOM 60 CB LYS A 5 4.495 -7.708 1.415 1.00 1.66 C ATOM 61 CG LYS A 5 5.975 -8.085 1.321 1.00 2.31 C ATOM 62 CD LYS A 5 6.384 -8.345 -0.130 1.00 2.95 C ATOM 63 CE LYS A 5 6.041 -9.777 -0.548 1.00 2.91 C ATOM 64 NZ LYS A 5 6.746 -10.133 -1.800 1.00 3.70 N ATOM 0 H LYS A 5 3.490 -6.073 2.994 1.00 1.62 H new ATOM 0 HA LYS A 5 5.278 -5.805 0.960 1.00 1.63 H new ATOM 0 HB2 LYS A 5 4.131 -7.899 2.424 1.00 1.66 H new ATOM 0 HB3 LYS A 5 3.912 -8.336 0.741 1.00 1.66 H new ATOM 0 HG2 LYS A 5 6.585 -7.283 1.736 1.00 2.31 H new ATOM 0 HG3 LYS A 5 6.166 -8.974 1.921 1.00 2.31 H new ATOM 0 HD2 LYS A 5 5.876 -7.639 -0.787 1.00 2.95 H new ATOM 0 HD3 LYS A 5 7.454 -8.175 -0.246 1.00 2.95 H new ATOM 0 HE2 LYS A 5 6.322 -10.471 0.244 1.00 2.91 H new ATOM 0 HE3 LYS A 5 4.965 -9.873 -0.690 1.00 2.91 H new ATOM 0 HZ1 LYS A 5 6.503 -11.107 -2.070 1.00 3.70 H new ATOM 0 HZ2 LYS A 5 6.458 -9.481 -2.558 1.00 3.70 H new ATOM 0 HZ3 LYS A 5 7.773 -10.061 -1.653 1.00 3.70 H new ATOM 78 N ILE A 6 4.366 -5.801 -1.309 1.00 1.66 N ATOM 79 CA ILE A 6 3.826 -5.582 -2.640 1.00 1.66 C ATOM 80 C ILE A 6 2.680 -6.565 -2.889 1.00 1.30 C ATOM 81 O ILE A 6 2.909 -7.761 -3.061 1.00 1.47 O ATOM 82 CB ILE A 6 4.937 -5.655 -3.689 1.00 2.07 C ATOM 83 CG1 ILE A 6 5.917 -4.490 -3.532 1.00 2.45 C ATOM 84 CG2 ILE A 6 4.353 -5.728 -5.102 1.00 2.62 C ATOM 85 CD1 ILE A 6 7.198 -4.943 -2.829 1.00 2.73 C ATOM 0 H ILE A 6 5.384 -5.770 -1.251 1.00 1.66 H new ATOM 0 HA ILE A 6 3.409 -4.578 -2.721 1.00 1.66 H new ATOM 0 HB ILE A 6 5.501 -6.573 -3.526 1.00 2.07 H new ATOM 0 HG12 ILE A 6 6.161 -4.081 -4.512 1.00 2.45 H new ATOM 0 HG13 ILE A 6 5.448 -3.690 -2.960 1.00 2.45 H new ATOM 0 HG21 ILE A 6 5.164 -5.779 -5.829 1.00 2.62 H new ATOM 0 HG22 ILE A 6 3.728 -6.617 -5.192 1.00 2.62 H new ATOM 0 HG23 ILE A 6 3.750 -4.840 -5.293 1.00 2.62 H new ATOM 0 HD11 ILE A 6 7.877 -4.096 -2.730 1.00 2.73 H new ATOM 0 HD12 ILE A 6 6.953 -5.329 -1.840 1.00 2.73 H new ATOM 0 HD13 ILE A 6 7.678 -5.726 -3.416 1.00 2.73 H new ATOM 97 N TYR A 7 1.470 -6.023 -2.900 1.00 1.18 N ATOM 98 CA TYR A 7 0.288 -6.837 -3.125 1.00 0.83 C ATOM 99 C TYR A 7 -0.798 -6.039 -3.846 1.00 0.69 C ATOM 100 O TYR A 7 -0.759 -4.809 -3.869 1.00 0.82 O ATOM 101 CB TYR A 7 -0.222 -7.233 -1.738 1.00 0.78 C ATOM 102 CG TYR A 7 0.572 -8.363 -1.081 1.00 0.98 C ATOM 103 CD1 TYR A 7 0.982 -9.445 -1.833 1.00 2.34 C ATOM 104 CD2 TYR A 7 0.879 -8.301 0.263 1.00 1.74 C ATOM 105 CE1 TYR A 7 1.730 -10.509 -1.215 1.00 2.51 C ATOM 106 CE2 TYR A 7 1.627 -9.365 0.881 1.00 1.88 C ATOM 107 CZ TYR A 7 2.015 -10.417 0.111 1.00 1.51 C ATOM 108 OH TYR A 7 2.722 -11.423 0.695 1.00 1.79 O ATOM 0 H TYR A 7 1.284 -5.030 -2.757 1.00 1.18 H new ATOM 0 HA TYR A 7 0.530 -7.701 -3.744 1.00 0.83 H new ATOM 0 HB2 TYR A 7 -0.194 -6.358 -1.089 1.00 0.78 H new ATOM 0 HB3 TYR A 7 -1.266 -7.536 -1.819 1.00 0.78 H new ATOM 0 HD1 TYR A 7 0.742 -9.494 -2.885 1.00 2.34 H new ATOM 0 HD2 TYR A 7 0.558 -7.454 0.852 1.00 1.74 H new ATOM 0 HE1 TYR A 7 2.057 -11.361 -1.792 1.00 2.51 H new ATOM 0 HE2 TYR A 7 1.874 -9.329 1.932 1.00 1.88 H new ATOM 0 HH TYR A 7 3.594 -11.507 0.257 1.00 1.79 H new ATOM 118 N ASP A 8 -1.745 -6.769 -4.419 1.00 0.53 N ATOM 119 CA ASP A 8 -2.840 -6.144 -5.140 1.00 0.54 C ATOM 120 C ASP A 8 -3.986 -5.856 -4.167 1.00 0.49 C ATOM 121 O ASP A 8 -5.151 -6.086 -4.489 1.00 0.72 O ATOM 122 CB ASP A 8 -3.373 -7.065 -6.238 1.00 0.70 C ATOM 123 CG ASP A 8 -4.301 -8.180 -5.755 1.00 1.03 C ATOM 124 OD1 ASP A 8 -3.765 -9.163 -5.200 1.00 1.60 O ATOM 125 OD2 ASP A 8 -5.526 -8.025 -5.949 1.00 2.32 O ATOM 0 H ASP A 8 -1.776 -7.788 -4.398 1.00 0.53 H new ATOM 0 HA ASP A 8 -2.466 -5.225 -5.591 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -3.908 -6.460 -6.970 1.00 0.70 H new ATOM 0 HB3 ASP A 8 -2.526 -7.517 -6.755 1.00 0.70 H new ATOM 130 N THR A 9 -3.616 -5.358 -2.997 1.00 0.47 N ATOM 131 CA THR A 9 -4.598 -5.036 -1.975 1.00 0.60 C ATOM 132 C THR A 9 -5.058 -3.584 -2.116 1.00 0.50 C ATOM 133 O THR A 9 -4.450 -2.678 -1.548 1.00 0.56 O ATOM 134 CB THR A 9 -3.980 -5.348 -0.611 1.00 0.85 C ATOM 135 OG1 THR A 9 -4.993 -4.981 0.321 1.00 1.02 O ATOM 136 CG2 THR A 9 -2.810 -4.421 -0.272 1.00 0.93 C ATOM 0 H THR A 9 -2.649 -5.169 -2.733 1.00 0.47 H new ATOM 0 HA THR A 9 -5.498 -5.641 -2.086 1.00 0.60 H new ATOM 0 HB THR A 9 -3.640 -6.383 -0.595 1.00 0.85 H new ATOM 0 HG1 THR A 9 -4.676 -5.152 1.233 1.00 1.02 H new ATOM 0 HG21 THR A 9 -2.408 -4.685 0.706 1.00 0.93 H new ATOM 0 HG22 THR A 9 -2.030 -4.529 -1.026 1.00 0.93 H new ATOM 0 HG23 THR A 9 -3.158 -3.388 -0.254 1.00 0.93 H new ATOM 144 N CYS A 10 -6.128 -3.408 -2.877 1.00 0.49 N ATOM 145 CA CYS A 10 -6.678 -2.081 -3.101 1.00 0.44 C ATOM 146 C CYS A 10 -8.115 -2.235 -3.599 1.00 0.59 C ATOM 147 O CYS A 10 -8.538 -3.332 -3.960 1.00 1.19 O ATOM 148 CB CYS A 10 -5.820 -1.271 -4.074 1.00 0.38 C ATOM 149 SG CYS A 10 -6.066 0.541 -3.988 1.00 0.42 S ATOM 0 H CYS A 10 -6.629 -4.162 -3.347 1.00 0.49 H new ATOM 0 HA CYS A 10 -6.677 -1.521 -2.166 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -4.770 -1.491 -3.880 1.00 0.38 H new ATOM 0 HB3 CYS A 10 -6.033 -1.605 -5.089 1.00 0.38 H new ATOM 154 N ILE A 11 -8.829 -1.117 -3.603 1.00 0.54 N ATOM 155 CA ILE A 11 -10.211 -1.114 -4.051 1.00 0.61 C ATOM 156 C ILE A 11 -10.568 0.277 -4.576 1.00 0.59 C ATOM 157 O ILE A 11 -11.171 0.406 -5.641 1.00 0.86 O ATOM 158 CB ILE A 11 -11.136 -1.606 -2.936 1.00 0.71 C ATOM 159 CG1 ILE A 11 -11.102 -0.658 -1.735 1.00 0.84 C ATOM 160 CG2 ILE A 11 -10.801 -3.046 -2.540 1.00 0.91 C ATOM 161 CD1 ILE A 11 -12.132 0.463 -1.891 1.00 1.25 C ATOM 0 H ILE A 11 -8.476 -0.208 -3.303 1.00 0.54 H new ATOM 0 HA ILE A 11 -10.346 -1.812 -4.877 1.00 0.61 H new ATOM 0 HB ILE A 11 -12.158 -1.606 -3.316 1.00 0.71 H new ATOM 0 HG12 ILE A 11 -11.303 -1.216 -0.821 1.00 0.84 H new ATOM 0 HG13 ILE A 11 -10.105 -0.229 -1.634 1.00 0.84 H new ATOM 0 HG21 ILE A 11 -11.473 -3.371 -1.746 1.00 0.91 H new ATOM 0 HG22 ILE A 11 -10.920 -3.698 -3.405 1.00 0.91 H new ATOM 0 HG23 ILE A 11 -9.771 -3.096 -2.187 1.00 0.91 H new ATOM 0 HD11 ILE A 11 -12.087 1.122 -1.024 1.00 1.25 H new ATOM 0 HD12 ILE A 11 -11.914 1.035 -2.793 1.00 1.25 H new ATOM 0 HD13 ILE A 11 -13.130 0.032 -1.967 1.00 1.25 H new ATOM 173 N GLY A 12 -10.181 1.284 -3.806 1.00 0.71 N ATOM 174 CA GLY A 12 -10.454 2.661 -4.182 1.00 0.93 C ATOM 175 C GLY A 12 -10.858 3.492 -2.963 1.00 1.13 C ATOM 176 O GLY A 12 -11.805 4.274 -3.027 1.00 1.57 O ATOM 0 H GLY A 12 -9.681 1.174 -2.924 1.00 0.71 H new ATOM 0 HA2 GLY A 12 -9.570 3.097 -4.647 1.00 0.93 H new ATOM 0 HA3 GLY A 12 -11.251 2.688 -4.925 1.00 0.93 H new ATOM 180 N CYS A 13 -10.120 3.295 -1.880 1.00 0.97 N ATOM 181 CA CYS A 13 -10.391 4.016 -0.649 1.00 1.18 C ATOM 182 C CYS A 13 -9.303 5.075 -0.463 1.00 1.37 C ATOM 183 O CYS A 13 -8.407 5.203 -1.297 1.00 1.55 O ATOM 184 CB CYS A 13 -10.479 3.073 0.553 1.00 1.06 C ATOM 185 SG CYS A 13 -8.949 2.953 1.549 1.00 0.88 S ATOM 0 H CYS A 13 -9.335 2.646 -1.830 1.00 0.97 H new ATOM 0 HA CYS A 13 -11.364 4.503 -0.718 1.00 1.18 H new ATOM 0 HB2 CYS A 13 -11.291 3.406 1.199 1.00 1.06 H new ATOM 0 HB3 CYS A 13 -10.743 2.077 0.197 1.00 1.06 H new ATOM 190 N THR A 14 -9.416 5.808 0.634 1.00 1.65 N ATOM 191 CA THR A 14 -8.452 6.852 0.939 1.00 1.88 C ATOM 192 C THR A 14 -7.730 6.544 2.253 1.00 1.64 C ATOM 193 O THR A 14 -8.108 7.053 3.308 1.00 2.53 O ATOM 194 CB THR A 14 -9.194 8.190 0.954 1.00 2.58 C ATOM 195 OG1 THR A 14 -9.875 8.196 2.205 1.00 3.67 O ATOM 196 CG2 THR A 14 -10.317 8.248 -0.083 1.00 3.00 C ATOM 0 H THR A 14 -10.160 5.700 1.323 1.00 1.65 H new ATOM 0 HA THR A 14 -7.672 6.904 0.180 1.00 1.88 H new ATOM 0 HB THR A 14 -8.487 8.999 0.769 1.00 2.58 H new ATOM 0 HG1 THR A 14 -9.226 8.311 2.930 1.00 3.67 H new ATOM 0 HG21 THR A 14 -10.811 9.218 -0.030 1.00 3.00 H new ATOM 0 HG22 THR A 14 -9.899 8.107 -1.080 1.00 3.00 H new ATOM 0 HG23 THR A 14 -11.042 7.460 0.121 1.00 3.00 H new ATOM 204 N GLN A 15 -6.704 5.713 2.146 1.00 0.71 N ATOM 205 CA GLN A 15 -5.926 5.330 3.311 1.00 0.60 C ATOM 206 C GLN A 15 -4.750 4.442 2.898 1.00 0.81 C ATOM 207 O GLN A 15 -4.857 3.668 1.949 1.00 2.16 O ATOM 208 CB GLN A 15 -6.803 4.630 4.351 1.00 0.70 C ATOM 209 CG GLN A 15 -6.698 3.109 4.221 1.00 0.67 C ATOM 210 CD GLN A 15 -7.597 2.408 5.242 1.00 0.92 C ATOM 211 OE1 GLN A 15 -8.368 3.027 5.957 1.00 1.31 O ATOM 212 NE2 GLN A 15 -7.457 1.085 5.268 1.00 0.83 N ATOM 0 H GLN A 15 -6.393 5.294 1.269 1.00 0.71 H new ATOM 0 HA GLN A 15 -5.528 6.235 3.770 1.00 0.60 H new ATOM 0 HB2 GLN A 15 -6.500 4.935 5.353 1.00 0.70 H new ATOM 0 HB3 GLN A 15 -7.841 4.939 4.224 1.00 0.70 H new ATOM 0 HG2 GLN A 15 -6.982 2.806 3.213 1.00 0.67 H new ATOM 0 HG3 GLN A 15 -5.664 2.798 4.368 1.00 0.67 H new ATOM 0 HE21 GLN A 15 -6.793 0.630 4.642 1.00 0.83 H new ATOM 0 HE22 GLN A 15 -8.014 0.526 5.914 1.00 0.83 H new ATOM 221 N CYS A 16 -3.657 4.584 3.630 1.00 0.75 N ATOM 222 CA CYS A 16 -2.462 3.805 3.351 1.00 0.52 C ATOM 223 C CYS A 16 -1.598 4.587 2.360 1.00 0.49 C ATOM 224 O CYS A 16 -0.377 4.634 2.497 1.00 0.70 O ATOM 225 CB CYS A 16 -2.807 2.409 2.830 1.00 0.49 C ATOM 226 SG CYS A 16 -2.709 2.223 1.012 1.00 0.58 S ATOM 0 H CYS A 16 -3.572 5.227 4.417 1.00 0.75 H new ATOM 0 HA CYS A 16 -1.903 3.649 4.274 1.00 0.52 H new ATOM 0 HB2 CYS A 16 -2.133 1.687 3.292 1.00 0.49 H new ATOM 0 HB3 CYS A 16 -3.816 2.155 3.153 1.00 0.49 H new ATOM 231 N VAL A 17 -2.267 5.182 1.383 1.00 0.55 N ATOM 232 CA VAL A 17 -1.576 5.959 0.368 1.00 0.60 C ATOM 233 C VAL A 17 -1.472 7.414 0.829 1.00 0.62 C ATOM 234 O VAL A 17 -1.086 8.289 0.056 1.00 0.76 O ATOM 235 CB VAL A 17 -2.285 5.810 -0.980 1.00 0.65 C ATOM 236 CG1 VAL A 17 -1.469 6.451 -2.103 1.00 0.82 C ATOM 237 CG2 VAL A 17 -2.578 4.339 -1.285 1.00 0.97 C ATOM 0 H VAL A 17 -3.280 5.142 1.273 1.00 0.55 H new ATOM 0 HA VAL A 17 -0.561 5.587 0.229 1.00 0.60 H new ATOM 0 HB VAL A 17 -3.238 6.336 -0.917 1.00 0.65 H new ATOM 0 HG11 VAL A 17 -1.996 6.331 -3.050 1.00 0.82 H new ATOM 0 HG12 VAL A 17 -1.335 7.512 -1.895 1.00 0.82 H new ATOM 0 HG13 VAL A 17 -0.494 5.967 -2.166 1.00 0.82 H new ATOM 0 HG21 VAL A 17 -3.082 4.261 -2.248 1.00 0.97 H new ATOM 0 HG22 VAL A 17 -1.642 3.781 -1.319 1.00 0.97 H new ATOM 0 HG23 VAL A 17 -3.219 3.926 -0.506 1.00 0.97 H new ATOM 247 N ARG A 18 -1.824 7.629 2.089 1.00 0.57 N ATOM 248 CA ARG A 18 -1.775 8.962 2.664 1.00 0.60 C ATOM 249 C ARG A 18 -0.860 8.980 3.889 1.00 0.57 C ATOM 250 O ARG A 18 0.012 9.840 4.005 1.00 0.59 O ATOM 251 CB ARG A 18 -3.171 9.438 3.071 1.00 0.71 C ATOM 252 CG ARG A 18 -3.636 10.596 2.187 1.00 0.84 C ATOM 253 CD ARG A 18 -4.120 10.087 0.828 1.00 0.96 C ATOM 254 NE ARG A 18 -3.601 10.957 -0.252 1.00 1.12 N ATOM 255 CZ ARG A 18 -4.122 11.016 -1.485 1.00 1.72 C ATOM 256 NH1 ARG A 18 -5.179 10.257 -1.803 1.00 2.66 N ATOM 257 NH2 ARG A 18 -3.586 11.834 -2.400 1.00 1.84 N ATOM 0 H ARG A 18 -2.144 6.901 2.728 1.00 0.57 H new ATOM 0 HA ARG A 18 -1.381 9.636 1.903 1.00 0.60 H new ATOM 0 HB2 ARG A 18 -3.877 8.611 2.995 1.00 0.71 H new ATOM 0 HB3 ARG A 18 -3.161 9.754 4.114 1.00 0.71 H new ATOM 0 HG2 ARG A 18 -4.441 11.138 2.684 1.00 0.84 H new ATOM 0 HG3 ARG A 18 -2.817 11.301 2.045 1.00 0.84 H new ATOM 0 HD2 ARG A 18 -3.784 9.062 0.674 1.00 0.96 H new ATOM 0 HD3 ARG A 18 -5.210 10.072 0.803 1.00 0.96 H new ATOM 0 HE ARG A 18 -2.796 11.548 -0.044 1.00 1.12 H new ATOM 0 HH11 ARG A 18 -5.587 9.634 -1.106 1.00 2.66 H new ATOM 0 HH12 ARG A 18 -5.575 10.302 -2.742 1.00 2.66 H new ATOM 0 HH21 ARG A 18 -2.781 12.412 -2.158 1.00 1.84 H new ATOM 0 HH22 ARG A 18 -3.983 11.879 -3.339 1.00 1.84 H new ATOM 271 N ALA A 19 -1.087 8.018 4.772 1.00 0.64 N ATOM 272 CA ALA A 19 -0.294 7.912 5.985 1.00 0.75 C ATOM 273 C ALA A 19 1.082 7.338 5.639 1.00 0.91 C ATOM 274 O ALA A 19 1.307 6.136 5.769 1.00 1.97 O ATOM 275 CB ALA A 19 -1.041 7.058 7.011 1.00 0.71 C ATOM 0 H ALA A 19 -1.809 7.305 4.671 1.00 0.64 H new ATOM 0 HA ALA A 19 -0.140 8.895 6.431 1.00 0.75 H new ATOM 0 HB1 ALA A 19 -0.446 6.979 7.921 1.00 0.71 H new ATOM 0 HB2 ALA A 19 -1.999 7.523 7.243 1.00 0.71 H new ATOM 0 HB3 ALA A 19 -1.211 6.063 6.601 1.00 0.71 H new ATOM 281 N CYS A 20 1.966 8.226 5.206 1.00 0.86 N ATOM 282 CA CYS A 20 3.314 7.823 4.842 1.00 0.78 C ATOM 283 C CYS A 20 4.124 9.082 4.529 1.00 0.95 C ATOM 284 O CYS A 20 4.082 9.590 3.411 1.00 1.15 O ATOM 285 CB CYS A 20 3.313 6.839 3.669 1.00 0.64 C ATOM 286 SG CYS A 20 4.886 5.939 3.421 1.00 0.71 S ATOM 0 H CYS A 20 1.775 9.222 5.099 1.00 0.86 H new ATOM 0 HA CYS A 20 3.775 7.293 5.676 1.00 0.78 H new ATOM 0 HB2 CYS A 20 2.515 6.112 3.823 1.00 0.64 H new ATOM 0 HB3 CYS A 20 3.075 7.384 2.756 1.00 0.64 H new ATOM 291 N PRO A 21 4.862 9.562 5.566 1.00 0.95 N ATOM 292 CA PRO A 21 5.681 10.752 5.413 1.00 1.14 C ATOM 293 C PRO A 21 6.946 10.449 4.608 1.00 1.16 C ATOM 294 O PRO A 21 7.402 11.280 3.826 1.00 1.52 O ATOM 295 CB PRO A 21 5.976 11.212 6.832 1.00 1.18 C ATOM 296 CG PRO A 21 5.707 10.011 7.723 1.00 1.02 C ATOM 297 CD PRO A 21 4.936 8.987 6.906 1.00 0.86 C ATOM 0 HA PRO A 21 5.178 11.538 4.850 1.00 1.14 H new ATOM 0 HB2 PRO A 21 7.009 11.546 6.928 1.00 1.18 H new ATOM 0 HB3 PRO A 21 5.342 12.054 7.109 1.00 1.18 H new ATOM 0 HG2 PRO A 21 6.644 9.585 8.083 1.00 1.02 H new ATOM 0 HG3 PRO A 21 5.134 10.308 8.601 1.00 1.02 H new ATOM 0 HD2 PRO A 21 5.446 8.024 6.896 1.00 0.86 H new ATOM 0 HD3 PRO A 21 3.942 8.818 7.320 1.00 0.86 H new ATOM 305 N LEU A 22 7.476 9.255 4.828 1.00 0.99 N ATOM 306 CA LEU A 22 8.679 8.831 4.132 1.00 1.12 C ATOM 307 C LEU A 22 8.373 8.672 2.642 1.00 1.24 C ATOM 308 O LEU A 22 9.286 8.577 1.823 1.00 2.14 O ATOM 309 CB LEU A 22 9.255 7.570 4.780 1.00 1.09 C ATOM 310 CG LEU A 22 10.177 7.793 5.981 1.00 1.03 C ATOM 311 CD1 LEU A 22 9.388 7.757 7.291 1.00 1.36 C ATOM 312 CD2 LEU A 22 11.332 6.789 5.979 1.00 1.74 C ATOM 0 H LEU A 22 7.095 8.568 5.478 1.00 0.99 H new ATOM 0 HA LEU A 22 9.456 9.590 4.218 1.00 1.12 H new ATOM 0 HB2 LEU A 22 8.426 6.937 5.096 1.00 1.09 H new ATOM 0 HB3 LEU A 22 9.807 7.016 4.021 1.00 1.09 H new ATOM 0 HG LEU A 22 10.615 8.787 5.896 1.00 1.03 H new ATOM 0 HD11 LEU A 22 10.066 7.918 8.129 1.00 1.36 H new ATOM 0 HD12 LEU A 22 8.631 8.541 7.281 1.00 1.36 H new ATOM 0 HD13 LEU A 22 8.904 6.786 7.398 1.00 1.36 H new ATOM 0 HD21 LEU A 22 11.972 6.969 6.843 1.00 1.74 H new ATOM 0 HD22 LEU A 22 10.933 5.776 6.028 1.00 1.74 H new ATOM 0 HD23 LEU A 22 11.914 6.906 5.065 1.00 1.74 H new ATOM 324 N ASP A 23 7.083 8.649 2.335 1.00 0.98 N ATOM 325 CA ASP A 23 6.645 8.504 0.957 1.00 1.09 C ATOM 326 C ASP A 23 7.114 7.151 0.418 1.00 1.03 C ATOM 327 O ASP A 23 8.143 7.069 -0.251 1.00 1.41 O ATOM 328 CB ASP A 23 7.242 9.600 0.071 1.00 1.50 C ATOM 329 CG ASP A 23 6.255 10.681 -0.373 1.00 2.37 C ATOM 330 OD1 ASP A 23 5.153 10.294 -0.820 1.00 3.29 O ATOM 331 OD2 ASP A 23 6.624 11.869 -0.255 1.00 3.01 O ATOM 0 H ASP A 23 6.328 8.728 3.017 1.00 0.98 H new ATOM 0 HA ASP A 23 5.558 8.579 0.938 1.00 1.09 H new ATOM 0 HB2 ASP A 23 8.061 10.076 0.610 1.00 1.50 H new ATOM 0 HB3 ASP A 23 7.672 9.135 -0.816 1.00 1.50 H new ATOM 336 N VAL A 24 6.336 6.124 0.728 1.00 0.80 N ATOM 337 CA VAL A 24 6.660 4.780 0.282 1.00 0.93 C ATOM 338 C VAL A 24 5.502 4.232 -0.554 1.00 0.96 C ATOM 339 O VAL A 24 5.685 3.874 -1.717 1.00 1.68 O ATOM 340 CB VAL A 24 6.999 3.897 1.485 1.00 0.98 C ATOM 341 CG1 VAL A 24 7.072 2.423 1.080 1.00 1.76 C ATOM 342 CG2 VAL A 24 8.302 4.349 2.148 1.00 1.51 C ATOM 0 H VAL A 24 5.483 6.196 1.282 1.00 0.80 H new ATOM 0 HA VAL A 24 7.544 4.792 -0.355 1.00 0.93 H new ATOM 0 HB VAL A 24 6.197 4.004 2.216 1.00 0.98 H new ATOM 0 HG11 VAL A 24 7.314 1.817 1.953 1.00 1.76 H new ATOM 0 HG12 VAL A 24 6.110 2.109 0.676 1.00 1.76 H new ATOM 0 HG13 VAL A 24 7.844 2.292 0.322 1.00 1.76 H new ATOM 0 HG21 VAL A 24 8.519 3.705 3.000 1.00 1.51 H new ATOM 0 HG22 VAL A 24 9.118 4.286 1.428 1.00 1.51 H new ATOM 0 HG23 VAL A 24 8.198 5.379 2.489 1.00 1.51 H new ATOM 352 N LEU A 25 4.334 4.184 0.071 1.00 0.68 N ATOM 353 CA LEU A 25 3.146 3.686 -0.602 1.00 0.63 C ATOM 354 C LEU A 25 2.936 4.466 -1.901 1.00 0.57 C ATOM 355 O LEU A 25 2.365 5.555 -1.890 1.00 0.70 O ATOM 356 CB LEU A 25 1.941 3.724 0.341 1.00 0.69 C ATOM 357 CG LEU A 25 1.989 2.763 1.531 1.00 0.62 C ATOM 358 CD1 LEU A 25 2.468 3.478 2.795 1.00 0.82 C ATOM 359 CD2 LEU A 25 0.635 2.079 1.737 1.00 0.91 C ATOM 0 H LEU A 25 4.185 4.482 1.035 1.00 0.68 H new ATOM 0 HA LEU A 25 3.274 2.639 -0.876 1.00 0.63 H new ATOM 0 HB2 LEU A 25 1.836 4.739 0.724 1.00 0.69 H new ATOM 0 HB3 LEU A 25 1.044 3.508 -0.239 1.00 0.69 H new ATOM 0 HG LEU A 25 2.715 1.981 1.310 1.00 0.62 H new ATOM 0 HD11 LEU A 25 2.493 2.772 3.625 1.00 0.82 H new ATOM 0 HD12 LEU A 25 3.468 3.879 2.630 1.00 0.82 H new ATOM 0 HD13 LEU A 25 1.785 4.294 3.033 1.00 0.82 H new ATOM 0 HD21 LEU A 25 0.696 1.401 2.589 1.00 0.91 H new ATOM 0 HD22 LEU A 25 -0.129 2.833 1.927 1.00 0.91 H new ATOM 0 HD23 LEU A 25 0.373 1.515 0.842 1.00 0.91 H new ATOM 371 N GLU A 26 3.408 3.877 -2.990 1.00 0.48 N ATOM 372 CA GLU A 26 3.280 4.503 -4.294 1.00 0.51 C ATOM 373 C GLU A 26 2.420 3.635 -5.217 1.00 0.44 C ATOM 374 O GLU A 26 1.807 2.667 -4.770 1.00 0.42 O ATOM 375 CB GLU A 26 4.652 4.768 -4.914 1.00 0.67 C ATOM 376 CG GLU A 26 5.516 5.624 -3.986 1.00 0.72 C ATOM 377 CD GLU A 26 5.566 7.076 -4.467 1.00 1.02 C ATOM 378 OE1 GLU A 26 4.473 7.634 -4.702 1.00 2.08 O ATOM 379 OE2 GLU A 26 6.696 7.595 -4.590 1.00 1.70 O ATOM 0 H GLU A 26 3.880 2.973 -2.995 1.00 0.48 H new ATOM 0 HA GLU A 26 2.785 5.466 -4.165 1.00 0.51 H new ATOM 0 HB2 GLU A 26 5.154 3.821 -5.114 1.00 0.67 H new ATOM 0 HB3 GLU A 26 4.531 5.273 -5.872 1.00 0.67 H new ATOM 0 HG2 GLU A 26 5.115 5.586 -2.973 1.00 0.72 H new ATOM 0 HG3 GLU A 26 6.526 5.216 -3.945 1.00 0.72 H new ATOM 386 N MET A 27 2.403 4.014 -6.486 1.00 0.52 N ATOM 387 CA MET A 27 1.630 3.282 -7.476 1.00 0.51 C ATOM 388 C MET A 27 2.487 2.219 -8.164 1.00 0.51 C ATOM 389 O MET A 27 3.631 2.481 -8.531 1.00 0.55 O ATOM 390 CB MET A 27 1.086 4.258 -8.522 1.00 0.59 C ATOM 391 CG MET A 27 2.221 5.055 -9.170 1.00 1.12 C ATOM 392 SD MET A 27 2.063 5.004 -10.947 1.00 1.84 S ATOM 393 CE MET A 27 1.686 6.718 -11.273 1.00 2.64 C ATOM 0 H MET A 27 2.912 4.819 -6.852 1.00 0.52 H new ATOM 0 HA MET A 27 0.804 2.782 -6.969 1.00 0.51 H new ATOM 0 HB2 MET A 27 0.539 3.708 -9.288 1.00 0.59 H new ATOM 0 HB3 MET A 27 0.378 4.942 -8.054 1.00 0.59 H new ATOM 0 HG2 MET A 27 2.195 6.088 -8.824 1.00 1.12 H new ATOM 0 HG3 MET A 27 3.184 4.642 -8.870 1.00 1.12 H new ATOM 0 HE1 MET A 27 1.555 6.864 -12.345 1.00 2.64 H new ATOM 0 HE2 MET A 27 0.768 6.994 -10.754 1.00 2.64 H new ATOM 0 HE3 MET A 27 2.505 7.344 -10.919 1.00 2.64 H new ATOM 403 N VAL A 28 1.900 1.041 -8.320 1.00 0.49 N ATOM 404 CA VAL A 28 2.595 -0.063 -8.959 1.00 0.51 C ATOM 405 C VAL A 28 1.756 -0.579 -10.130 1.00 0.49 C ATOM 406 O VAL A 28 0.621 -0.146 -10.323 1.00 0.44 O ATOM 407 CB VAL A 28 2.914 -1.148 -7.928 1.00 0.53 C ATOM 408 CG1 VAL A 28 3.180 -0.535 -6.552 1.00 0.59 C ATOM 409 CG2 VAL A 28 1.790 -2.184 -7.858 1.00 0.58 C ATOM 0 H VAL A 28 0.951 0.827 -8.015 1.00 0.49 H new ATOM 0 HA VAL A 28 3.550 0.271 -9.365 1.00 0.51 H new ATOM 0 HB VAL A 28 3.822 -1.659 -8.249 1.00 0.53 H new ATOM 0 HG11 VAL A 28 3.404 -1.327 -5.838 1.00 0.59 H new ATOM 0 HG12 VAL A 28 4.028 0.147 -6.615 1.00 0.59 H new ATOM 0 HG13 VAL A 28 2.298 0.013 -6.221 1.00 0.59 H new ATOM 0 HG21 VAL A 28 2.041 -2.944 -7.118 1.00 0.58 H new ATOM 0 HG22 VAL A 28 0.860 -1.693 -7.572 1.00 0.58 H new ATOM 0 HG23 VAL A 28 1.667 -2.654 -8.834 1.00 0.58 H new ATOM 419 N PRO A 29 2.363 -1.520 -10.900 1.00 0.57 N ATOM 420 CA PRO A 29 1.685 -2.100 -12.048 1.00 0.58 C ATOM 421 C PRO A 29 0.618 -3.102 -11.604 1.00 0.55 C ATOM 422 O PRO A 29 0.934 -4.125 -10.999 1.00 0.59 O ATOM 423 CB PRO A 29 2.789 -2.736 -12.877 1.00 0.70 C ATOM 424 CG PRO A 29 3.976 -2.895 -11.940 1.00 0.75 C ATOM 425 CD PRO A 29 3.707 -2.056 -10.701 1.00 0.67 C ATOM 0 HA PRO A 29 1.142 -1.359 -12.635 1.00 0.58 H new ATOM 0 HB2 PRO A 29 2.473 -3.701 -13.274 1.00 0.70 H new ATOM 0 HB3 PRO A 29 3.047 -2.109 -13.731 1.00 0.70 H new ATOM 0 HG2 PRO A 29 4.112 -3.942 -11.670 1.00 0.75 H new ATOM 0 HG3 PRO A 29 4.895 -2.570 -12.429 1.00 0.75 H new ATOM 0 HD2 PRO A 29 3.762 -2.659 -9.795 1.00 0.67 H new ATOM 0 HD3 PRO A 29 4.441 -1.257 -10.597 1.00 0.67 H new ATOM 433 N TRP A 30 -0.626 -2.772 -11.924 1.00 0.51 N ATOM 434 CA TRP A 30 -1.743 -3.631 -11.566 1.00 0.52 C ATOM 435 C TRP A 30 -2.670 -3.729 -12.778 1.00 0.60 C ATOM 436 O TRP A 30 -2.462 -3.048 -13.781 1.00 1.09 O ATOM 437 CB TRP A 30 -2.450 -3.115 -10.311 1.00 0.44 C ATOM 438 CG TRP A 30 -3.640 -3.971 -9.871 1.00 0.47 C ATOM 439 CD1 TRP A 30 -4.920 -3.597 -9.733 1.00 0.49 C ATOM 440 CD2 TRP A 30 -3.608 -5.369 -9.516 1.00 0.53 C ATOM 441 NE1 TRP A 30 -5.711 -4.648 -9.316 1.00 0.55 N ATOM 442 CE2 TRP A 30 -4.888 -5.759 -9.180 1.00 0.57 C ATOM 443 CE3 TRP A 30 -2.533 -6.274 -9.479 1.00 0.58 C ATOM 444 CZ2 TRP A 30 -5.213 -7.062 -8.783 1.00 0.66 C ATOM 445 CZ3 TRP A 30 -2.874 -7.572 -9.081 1.00 0.66 C ATOM 446 CH2 TRP A 30 -4.159 -7.980 -8.740 1.00 0.70 C ATOM 0 H TRP A 30 -0.884 -1.923 -12.427 1.00 0.51 H new ATOM 0 HA TRP A 30 -1.395 -4.632 -11.313 1.00 0.52 H new ATOM 0 HB2 TRP A 30 -1.729 -3.066 -9.495 1.00 0.44 H new ATOM 0 HB3 TRP A 30 -2.795 -2.097 -10.493 1.00 0.44 H new ATOM 0 HD1 TRP A 30 -5.286 -2.599 -9.924 1.00 0.49 H new ATOM 0 HE1 TRP A 30 -6.715 -4.615 -9.140 1.00 0.55 H new ATOM 0 HE3 TRP A 30 -1.523 -5.990 -9.737 1.00 0.58 H new ATOM 0 HZ2 TRP A 30 -6.223 -7.343 -8.524 1.00 0.66 H new ATOM 0 HZ3 TRP A 30 -2.084 -8.308 -9.036 1.00 0.66 H new ATOM 0 HH2 TRP A 30 -4.342 -9.002 -8.443 1.00 0.70 H new ATOM 457 N ASP A 31 -3.675 -4.583 -12.646 1.00 0.73 N ATOM 458 CA ASP A 31 -4.636 -4.780 -13.718 1.00 0.75 C ATOM 459 C ASP A 31 -6.042 -4.880 -13.126 1.00 0.86 C ATOM 460 O ASP A 31 -6.718 -5.894 -13.292 1.00 1.73 O ATOM 461 CB ASP A 31 -4.351 -6.074 -14.482 1.00 0.74 C ATOM 462 CG ASP A 31 -4.719 -6.043 -15.967 1.00 0.83 C ATOM 463 OD1 ASP A 31 -5.935 -5.970 -16.249 1.00 2.11 O ATOM 464 OD2 ASP A 31 -3.777 -6.092 -16.788 1.00 1.64 O ATOM 0 H ASP A 31 -3.844 -5.146 -11.813 1.00 0.73 H new ATOM 0 HA ASP A 31 -4.557 -3.934 -14.400 1.00 0.75 H new ATOM 0 HB2 ASP A 31 -3.290 -6.306 -14.391 1.00 0.74 H new ATOM 0 HB3 ASP A 31 -4.897 -6.888 -14.005 1.00 0.74 H new ATOM 469 N GLY A 32 -6.441 -3.815 -12.447 1.00 0.68 N ATOM 470 CA GLY A 32 -7.756 -3.771 -11.828 1.00 0.70 C ATOM 471 C GLY A 32 -8.236 -2.328 -11.664 1.00 0.75 C ATOM 472 O GLY A 32 -9.429 -2.050 -11.781 1.00 0.87 O ATOM 0 H GLY A 32 -5.877 -2.976 -12.311 1.00 0.68 H new ATOM 0 HA2 GLY A 32 -8.468 -4.328 -12.438 1.00 0.70 H new ATOM 0 HA3 GLY A 32 -7.720 -4.259 -10.854 1.00 0.70 H new ATOM 476 N CYS A 33 -7.283 -1.447 -11.397 1.00 0.69 N ATOM 477 CA CYS A 33 -7.594 -0.040 -11.216 1.00 0.75 C ATOM 478 C CYS A 33 -7.946 0.554 -12.581 1.00 0.75 C ATOM 479 O CYS A 33 -7.689 -0.061 -13.615 1.00 0.73 O ATOM 480 CB CYS A 33 -6.442 0.714 -10.546 1.00 0.76 C ATOM 481 SG CYS A 33 -7.033 1.530 -9.018 1.00 1.08 S ATOM 0 H CYS A 33 -6.295 -1.681 -11.302 1.00 0.69 H new ATOM 0 HA CYS A 33 -8.447 0.062 -10.545 1.00 0.75 H new ATOM 0 HB2 CYS A 33 -5.633 0.023 -10.309 1.00 0.76 H new ATOM 0 HB3 CYS A 33 -6.036 1.458 -11.232 1.00 0.76 H new ATOM 0 HG CYS A 33 -6.048 2.165 -8.456 1.00 1.08 H new ATOM 487 N LYS A 34 -8.529 1.743 -12.541 1.00 0.82 N ATOM 488 CA LYS A 34 -8.919 2.428 -13.763 1.00 0.87 C ATOM 489 C LYS A 34 -7.670 2.724 -14.597 1.00 0.81 C ATOM 490 O LYS A 34 -7.759 2.908 -15.810 1.00 0.86 O ATOM 491 CB LYS A 34 -9.751 3.669 -13.440 1.00 0.97 C ATOM 492 CG LYS A 34 -11.062 3.671 -14.230 1.00 1.22 C ATOM 493 CD LYS A 34 -11.358 5.060 -14.797 1.00 2.15 C ATOM 494 CE LYS A 34 -12.272 4.970 -16.021 1.00 2.88 C ATOM 495 NZ LYS A 34 -13.565 5.638 -15.753 1.00 3.54 N ATOM 0 H LYS A 34 -8.741 2.250 -11.682 1.00 0.82 H new ATOM 0 HA LYS A 34 -9.563 1.790 -14.368 1.00 0.87 H new ATOM 0 HB2 LYS A 34 -9.966 3.699 -12.372 1.00 0.97 H new ATOM 0 HB3 LYS A 34 -9.179 4.566 -13.676 1.00 0.97 H new ATOM 0 HG2 LYS A 34 -11.002 2.948 -15.043 1.00 1.22 H new ATOM 0 HG3 LYS A 34 -11.881 3.356 -13.583 1.00 1.22 H new ATOM 0 HD2 LYS A 34 -11.829 5.676 -14.031 1.00 2.15 H new ATOM 0 HD3 LYS A 34 -10.424 5.551 -15.071 1.00 2.15 H new ATOM 0 HE2 LYS A 34 -11.787 5.435 -16.879 1.00 2.88 H new ATOM 0 HE3 LYS A 34 -12.443 3.925 -16.279 1.00 2.88 H new ATOM 0 HZ1 LYS A 34 -14.173 5.568 -16.594 1.00 3.54 H new ATOM 0 HZ2 LYS A 34 -14.034 5.177 -14.947 1.00 3.54 H new ATOM 0 HZ3 LYS A 34 -13.398 6.640 -15.529 1.00 3.54 H new ATOM 509 N ALA A 35 -6.536 2.761 -13.913 1.00 0.74 N ATOM 510 CA ALA A 35 -5.271 3.032 -14.575 1.00 0.71 C ATOM 511 C ALA A 35 -4.365 1.805 -14.458 1.00 0.66 C ATOM 512 O ALA A 35 -3.150 1.908 -14.616 1.00 0.69 O ATOM 513 CB ALA A 35 -4.636 4.285 -13.970 1.00 0.72 C ATOM 0 H ALA A 35 -6.467 2.608 -12.907 1.00 0.74 H new ATOM 0 HA ALA A 35 -5.428 3.226 -15.636 1.00 0.71 H new ATOM 0 HB1 ALA A 35 -3.687 4.488 -14.467 1.00 0.72 H new ATOM 0 HB2 ALA A 35 -5.306 5.134 -14.106 1.00 0.72 H new ATOM 0 HB3 ALA A 35 -4.462 4.127 -12.906 1.00 0.72 H new ATOM 519 N GLY A 36 -4.992 0.671 -14.182 1.00 0.61 N ATOM 520 CA GLY A 36 -4.258 -0.576 -14.041 1.00 0.58 C ATOM 521 C GLY A 36 -2.998 -0.377 -13.196 1.00 0.53 C ATOM 522 O GLY A 36 -1.901 -0.741 -13.616 1.00 0.56 O ATOM 0 H GLY A 36 -6.000 0.589 -14.052 1.00 0.61 H new ATOM 0 HA2 GLY A 36 -4.897 -1.328 -13.577 1.00 0.58 H new ATOM 0 HA3 GLY A 36 -3.984 -0.954 -15.026 1.00 0.58 H new ATOM 526 N GLN A 37 -3.198 0.200 -12.020 1.00 0.50 N ATOM 527 CA GLN A 37 -2.093 0.450 -11.112 1.00 0.47 C ATOM 528 C GLN A 37 -2.584 0.441 -9.662 1.00 0.42 C ATOM 529 O GLN A 37 -3.440 1.241 -9.288 1.00 0.45 O ATOM 530 CB GLN A 37 -1.396 1.771 -11.447 1.00 0.53 C ATOM 531 CG GLN A 37 -2.401 2.924 -11.492 1.00 0.56 C ATOM 532 CD GLN A 37 -2.167 3.902 -10.339 1.00 0.58 C ATOM 533 OE1 GLN A 37 -1.219 4.671 -10.326 1.00 0.63 O ATOM 534 NE2 GLN A 37 -3.078 3.829 -9.373 1.00 0.57 N ATOM 0 H GLN A 37 -4.110 0.501 -11.676 1.00 0.50 H new ATOM 0 HA GLN A 37 -1.362 -0.349 -11.232 1.00 0.47 H new ATOM 0 HB2 GLN A 37 -0.629 1.981 -10.702 1.00 0.53 H new ATOM 0 HB3 GLN A 37 -0.891 1.686 -12.409 1.00 0.53 H new ATOM 0 HG2 GLN A 37 -2.314 3.450 -12.443 1.00 0.56 H new ATOM 0 HG3 GLN A 37 -3.415 2.529 -11.438 1.00 0.56 H new ATOM 0 HE21 GLN A 37 -3.847 3.163 -9.446 1.00 0.57 H new ATOM 0 HE22 GLN A 37 -3.008 4.439 -8.559 1.00 0.57 H new ATOM 543 N ILE A 38 -2.020 -0.473 -8.886 1.00 0.40 N ATOM 544 CA ILE A 38 -2.389 -0.596 -7.487 1.00 0.39 C ATOM 545 C ILE A 38 -1.362 0.141 -6.626 1.00 0.39 C ATOM 546 O ILE A 38 -0.160 0.047 -6.870 1.00 0.44 O ATOM 547 CB ILE A 38 -2.567 -2.068 -7.107 1.00 0.42 C ATOM 548 CG1 ILE A 38 -3.609 -2.226 -5.998 1.00 0.50 C ATOM 549 CG2 ILE A 38 -1.227 -2.703 -6.730 1.00 0.48 C ATOM 550 CD1 ILE A 38 -4.778 -3.097 -6.463 1.00 0.51 C ATOM 0 H ILE A 38 -1.310 -1.135 -9.200 1.00 0.40 H new ATOM 0 HA ILE A 38 -3.355 -0.124 -7.305 1.00 0.39 H new ATOM 0 HB ILE A 38 -2.942 -2.603 -7.979 1.00 0.42 H new ATOM 0 HG12 ILE A 38 -3.145 -2.673 -5.119 1.00 0.50 H new ATOM 0 HG13 ILE A 38 -3.978 -1.245 -5.699 1.00 0.50 H new ATOM 0 HG21 ILE A 38 -1.382 -3.749 -6.464 1.00 0.48 H new ATOM 0 HG22 ILE A 38 -0.544 -2.641 -7.577 1.00 0.48 H new ATOM 0 HG23 ILE A 38 -0.799 -2.172 -5.880 1.00 0.48 H new ATOM 0 HD11 ILE A 38 -5.504 -3.193 -5.656 1.00 0.51 H new ATOM 0 HD12 ILE A 38 -5.255 -2.634 -7.327 1.00 0.51 H new ATOM 0 HD13 ILE A 38 -4.409 -4.085 -6.738 1.00 0.51 H new ATOM 562 N ALA A 39 -1.872 0.857 -5.634 1.00 0.42 N ATOM 563 CA ALA A 39 -1.014 1.611 -4.736 1.00 0.44 C ATOM 564 C ALA A 39 -0.365 0.652 -3.734 1.00 0.43 C ATOM 565 O ALA A 39 -1.034 0.140 -2.837 1.00 0.48 O ATOM 566 CB ALA A 39 -1.830 2.706 -4.049 1.00 0.53 C ATOM 0 H ALA A 39 -2.869 0.931 -5.433 1.00 0.42 H new ATOM 0 HA ALA A 39 -0.214 2.101 -5.291 1.00 0.44 H new ATOM 0 HB1 ALA A 39 -1.186 3.271 -3.375 1.00 0.53 H new ATOM 0 HB2 ALA A 39 -2.246 3.376 -4.801 1.00 0.53 H new ATOM 0 HB3 ALA A 39 -2.641 2.252 -3.480 1.00 0.53 H new ATOM 572 N SER A 40 0.928 0.436 -3.922 1.00 0.43 N ATOM 573 CA SER A 40 1.674 -0.452 -3.047 1.00 0.47 C ATOM 574 C SER A 40 3.032 0.166 -2.709 1.00 0.45 C ATOM 575 O SER A 40 3.319 1.297 -3.101 1.00 0.54 O ATOM 576 CB SER A 40 1.862 -1.828 -3.689 1.00 0.52 C ATOM 577 OG SER A 40 0.733 -2.673 -3.479 1.00 0.91 O ATOM 0 H SER A 40 1.479 0.861 -4.668 1.00 0.43 H new ATOM 0 HA SER A 40 1.104 -0.585 -2.128 1.00 0.47 H new ATOM 0 HB2 SER A 40 2.032 -1.709 -4.759 1.00 0.52 H new ATOM 0 HB3 SER A 40 2.752 -2.303 -3.276 1.00 0.52 H new ATOM 0 HG SER A 40 0.791 -3.450 -4.074 1.00 0.91 H new ATOM 583 N SER A 41 3.832 -0.604 -1.985 1.00 0.52 N ATOM 584 CA SER A 41 5.154 -0.146 -1.591 1.00 0.64 C ATOM 585 C SER A 41 6.227 -1.037 -2.219 1.00 0.94 C ATOM 586 O SER A 41 6.646 -2.026 -1.620 1.00 1.52 O ATOM 587 CB SER A 41 5.300 -0.134 -0.067 1.00 1.07 C ATOM 588 OG SER A 41 4.387 0.770 0.550 1.00 2.18 O ATOM 0 H SER A 41 3.590 -1.541 -1.661 1.00 0.52 H new ATOM 0 HA SER A 41 5.283 0.875 -1.951 1.00 0.64 H new ATOM 0 HB2 SER A 41 5.133 -1.139 0.321 1.00 1.07 H new ATOM 0 HB3 SER A 41 6.320 0.144 0.197 1.00 1.07 H new ATOM 0 HG SER A 41 3.923 0.316 1.284 1.00 2.18 H new ATOM 594 N PRO A 42 6.649 -0.646 -3.450 1.00 0.95 N ATOM 595 CA PRO A 42 7.665 -1.399 -4.167 1.00 1.34 C ATOM 596 C PRO A 42 9.053 -1.151 -3.574 1.00 1.14 C ATOM 597 O PRO A 42 9.699 -2.078 -3.090 1.00 1.77 O ATOM 598 CB PRO A 42 7.546 -0.943 -5.612 1.00 1.72 C ATOM 599 CG PRO A 42 6.793 0.377 -5.572 1.00 1.72 C ATOM 600 CD PRO A 42 6.174 0.519 -4.191 1.00 1.22 C ATOM 0 HA PRO A 42 7.522 -2.477 -4.090 1.00 1.34 H new ATOM 0 HB2 PRO A 42 8.530 -0.818 -6.064 1.00 1.72 H new ATOM 0 HB3 PRO A 42 7.011 -1.680 -6.211 1.00 1.72 H new ATOM 0 HG2 PRO A 42 7.469 1.208 -5.775 1.00 1.72 H new ATOM 0 HG3 PRO A 42 6.021 0.399 -6.341 1.00 1.72 H new ATOM 0 HD2 PRO A 42 6.485 1.447 -3.711 1.00 1.22 H new ATOM 0 HD3 PRO A 42 5.085 0.537 -4.245 1.00 1.22 H new ATOM 608 N ARG A 43 9.470 0.106 -3.631 1.00 0.75 N ATOM 609 CA ARG A 43 10.769 0.488 -3.104 1.00 1.16 C ATOM 610 C ARG A 43 10.635 0.973 -1.660 1.00 1.30 C ATOM 611 O ARG A 43 10.622 2.176 -1.404 1.00 2.39 O ATOM 612 CB ARG A 43 11.401 1.595 -3.950 1.00 1.54 C ATOM 613 CG ARG A 43 11.381 1.231 -5.436 1.00 1.48 C ATOM 614 CD ARG A 43 12.459 0.196 -5.762 1.00 1.60 C ATOM 615 NE ARG A 43 11.858 -1.154 -5.840 1.00 2.18 N ATOM 616 CZ ARG A 43 12.545 -2.294 -5.679 1.00 3.33 C ATOM 617 NH1 ARG A 43 13.862 -2.252 -5.430 1.00 4.28 N ATOM 618 NH2 ARG A 43 11.917 -3.473 -5.767 1.00 4.00 N ATOM 0 H ARG A 43 8.931 0.872 -4.034 1.00 0.75 H new ATOM 0 HA ARG A 43 11.412 -0.392 -3.136 1.00 1.16 H new ATOM 0 HB2 ARG A 43 10.862 2.529 -3.794 1.00 1.54 H new ATOM 0 HB3 ARG A 43 12.429 1.762 -3.627 1.00 1.54 H new ATOM 0 HG2 ARG A 43 10.401 0.837 -5.704 1.00 1.48 H new ATOM 0 HG3 ARG A 43 11.539 2.127 -6.036 1.00 1.48 H new ATOM 0 HD2 ARG A 43 12.939 0.445 -6.709 1.00 1.60 H new ATOM 0 HD3 ARG A 43 13.235 0.214 -4.997 1.00 1.60 H new ATOM 0 HE ARG A 43 10.858 -1.222 -6.028 1.00 2.18 H new ATOM 0 HH11 ARG A 43 14.340 -1.353 -5.363 1.00 4.28 H new ATOM 0 HH12 ARG A 43 14.386 -3.119 -5.307 1.00 4.28 H new ATOM 0 HH21 ARG A 43 10.915 -3.504 -5.957 1.00 4.00 H new ATOM 0 HH22 ARG A 43 12.440 -4.340 -5.644 1.00 4.00 H new ATOM 632 N THR A 44 10.537 0.011 -0.753 1.00 0.84 N ATOM 633 CA THR A 44 10.405 0.324 0.659 1.00 0.85 C ATOM 634 C THR A 44 11.784 0.450 1.309 1.00 1.09 C ATOM 635 O THR A 44 11.944 0.165 2.495 1.00 1.27 O ATOM 636 CB THR A 44 9.526 -0.750 1.302 1.00 1.09 C ATOM 637 OG1 THR A 44 8.323 -0.717 0.539 1.00 1.05 O ATOM 638 CG2 THR A 44 9.080 -0.373 2.717 1.00 1.34 C ATOM 0 H THR A 44 10.546 -0.986 -0.970 1.00 0.84 H new ATOM 0 HA THR A 44 9.922 1.290 0.806 1.00 0.85 H new ATOM 0 HB THR A 44 10.071 -1.694 1.333 1.00 1.09 H new ATOM 0 HG1 THR A 44 8.317 -1.464 -0.095 1.00 1.05 H new ATOM 0 HG21 THR A 44 8.459 -1.169 3.127 1.00 1.34 H new ATOM 0 HG22 THR A 44 9.957 -0.234 3.350 1.00 1.34 H new ATOM 0 HG23 THR A 44 8.507 0.553 2.683 1.00 1.34 H new ATOM 646 N GLU A 45 12.746 0.879 0.505 1.00 1.24 N ATOM 647 CA GLU A 45 14.106 1.047 0.987 1.00 1.59 C ATOM 648 C GLU A 45 14.155 2.124 2.073 1.00 1.50 C ATOM 649 O GLU A 45 15.072 2.141 2.894 1.00 1.68 O ATOM 650 CB GLU A 45 15.057 1.383 -0.162 1.00 1.89 C ATOM 651 CG GLU A 45 14.958 2.862 -0.541 1.00 2.02 C ATOM 652 CD GLU A 45 16.015 3.233 -1.584 1.00 2.44 C ATOM 653 OE1 GLU A 45 16.240 2.396 -2.485 1.00 3.16 O ATOM 654 OE2 GLU A 45 16.573 4.344 -1.457 1.00 2.87 O ATOM 0 H GLU A 45 12.610 1.115 -0.478 1.00 1.24 H new ATOM 0 HA GLU A 45 14.435 0.104 1.423 1.00 1.59 H new ATOM 0 HB2 GLU A 45 16.081 1.146 0.127 1.00 1.89 H new ATOM 0 HB3 GLU A 45 14.819 0.765 -1.028 1.00 1.89 H new ATOM 0 HG2 GLU A 45 13.964 3.075 -0.934 1.00 2.02 H new ATOM 0 HG3 GLU A 45 15.088 3.478 0.349 1.00 2.02 H new ATOM 661 N ASP A 46 13.158 2.996 2.042 1.00 1.27 N ATOM 662 CA ASP A 46 13.077 4.073 3.014 1.00 1.25 C ATOM 663 C ASP A 46 11.794 3.919 3.833 1.00 1.04 C ATOM 664 O ASP A 46 10.713 4.285 3.375 1.00 1.83 O ATOM 665 CB ASP A 46 13.036 5.437 2.321 1.00 1.51 C ATOM 666 CG ASP A 46 14.393 6.128 2.171 1.00 2.05 C ATOM 667 OD1 ASP A 46 15.398 5.390 2.079 1.00 3.07 O ATOM 668 OD2 ASP A 46 14.394 7.377 2.152 1.00 2.50 O ATOM 0 H ASP A 46 12.400 2.979 1.360 1.00 1.27 H new ATOM 0 HA ASP A 46 13.959 4.019 3.653 1.00 1.25 H new ATOM 0 HB2 ASP A 46 12.598 5.311 1.331 1.00 1.51 H new ATOM 0 HB3 ASP A 46 12.371 6.093 2.883 1.00 1.51 H new ATOM 673 N CYS A 47 11.957 3.378 5.032 1.00 1.25 N ATOM 674 CA CYS A 47 10.825 3.172 5.919 1.00 0.99 C ATOM 675 C CYS A 47 11.267 2.246 7.054 1.00 1.35 C ATOM 676 O CYS A 47 11.663 1.107 6.812 1.00 1.72 O ATOM 677 CB CYS A 47 9.612 2.617 5.170 1.00 0.82 C ATOM 678 SG CYS A 47 8.432 1.680 6.208 1.00 0.97 S ATOM 0 H CYS A 47 12.855 3.076 5.409 1.00 1.25 H new ATOM 0 HA CYS A 47 10.506 4.128 6.334 1.00 0.99 H new ATOM 0 HB2 CYS A 47 9.082 3.446 4.700 1.00 0.82 H new ATOM 0 HB3 CYS A 47 9.964 1.968 4.368 1.00 0.82 H new ATOM 683 N VAL A 48 11.185 2.769 8.268 1.00 1.47 N ATOM 684 CA VAL A 48 11.571 2.003 9.441 1.00 1.91 C ATOM 685 C VAL A 48 10.426 2.020 10.456 1.00 1.75 C ATOM 686 O VAL A 48 10.633 2.335 11.626 1.00 2.08 O ATOM 687 CB VAL A 48 12.883 2.546 10.011 1.00 2.36 C ATOM 688 CG1 VAL A 48 12.795 4.054 10.251 1.00 2.62 C ATOM 689 CG2 VAL A 48 13.269 1.809 11.296 1.00 3.42 C ATOM 0 H VAL A 48 10.857 3.714 8.465 1.00 1.47 H new ATOM 0 HA VAL A 48 11.753 0.962 9.174 1.00 1.91 H new ATOM 0 HB VAL A 48 13.666 2.369 9.274 1.00 2.36 H new ATOM 0 HG11 VAL A 48 13.741 4.414 10.656 1.00 2.62 H new ATOM 0 HG12 VAL A 48 12.588 4.561 9.309 1.00 2.62 H new ATOM 0 HG13 VAL A 48 11.994 4.264 10.960 1.00 2.62 H new ATOM 0 HG21 VAL A 48 14.205 2.214 11.681 1.00 3.42 H new ATOM 0 HG22 VAL A 48 12.484 1.940 12.041 1.00 3.42 H new ATOM 0 HG23 VAL A 48 13.393 0.747 11.083 1.00 3.42 H new ATOM 699 N GLY A 49 9.243 1.674 9.970 1.00 1.62 N ATOM 700 CA GLY A 49 8.064 1.645 10.820 1.00 1.83 C ATOM 701 C GLY A 49 7.913 2.958 11.591 1.00 1.46 C ATOM 702 O GLY A 49 8.297 3.045 12.756 1.00 1.54 O ATOM 0 H GLY A 49 9.075 1.411 8.999 1.00 1.62 H new ATOM 0 HA2 GLY A 49 7.176 1.472 10.211 1.00 1.83 H new ATOM 0 HA3 GLY A 49 8.137 0.814 11.521 1.00 1.83 H new ATOM 706 N CYS A 50 7.350 3.945 10.910 1.00 1.26 N ATOM 707 CA CYS A 50 7.142 5.249 11.516 1.00 1.15 C ATOM 708 C CYS A 50 5.726 5.290 12.095 1.00 1.59 C ATOM 709 O CYS A 50 5.184 6.365 12.345 1.00 2.99 O ATOM 710 CB CYS A 50 7.382 6.382 10.517 1.00 1.01 C ATOM 711 SG CYS A 50 5.940 6.806 9.475 1.00 1.01 S ATOM 0 H CYS A 50 7.031 3.868 9.944 1.00 1.26 H new ATOM 0 HA CYS A 50 7.866 5.399 12.317 1.00 1.15 H new ATOM 0 HB2 CYS A 50 7.690 7.272 11.066 1.00 1.01 H new ATOM 0 HB3 CYS A 50 8.212 6.105 9.868 1.00 1.01 H new ATOM 716 N LYS A 51 5.168 4.104 12.291 1.00 1.56 N ATOM 717 CA LYS A 51 3.825 3.990 12.837 1.00 1.84 C ATOM 718 C LYS A 51 2.921 5.032 12.174 1.00 1.36 C ATOM 719 O LYS A 51 2.497 5.990 12.818 1.00 2.02 O ATOM 720 CB LYS A 51 3.857 4.086 14.363 1.00 2.61 C ATOM 721 CG LYS A 51 3.011 2.980 14.999 1.00 3.49 C ATOM 722 CD LYS A 51 1.914 3.571 15.886 1.00 4.34 C ATOM 723 CE LYS A 51 1.826 2.827 17.220 1.00 5.26 C ATOM 724 NZ LYS A 51 1.920 3.776 18.351 1.00 5.93 N ATOM 0 H LYS A 51 5.621 3.214 12.082 1.00 1.56 H new ATOM 0 HA LYS A 51 3.403 3.010 12.612 1.00 1.84 H new ATOM 0 HB2 LYS A 51 4.886 4.010 14.714 1.00 2.61 H new ATOM 0 HB3 LYS A 51 3.484 5.061 14.678 1.00 2.61 H new ATOM 0 HG2 LYS A 51 2.561 2.367 14.218 1.00 3.49 H new ATOM 0 HG3 LYS A 51 3.649 2.324 15.592 1.00 3.49 H new ATOM 0 HD2 LYS A 51 2.117 4.626 16.067 1.00 4.34 H new ATOM 0 HD3 LYS A 51 0.955 3.515 15.371 1.00 4.34 H new ATOM 0 HE2 LYS A 51 0.886 2.278 17.276 1.00 5.26 H new ATOM 0 HE3 LYS A 51 2.628 2.092 17.287 1.00 5.26 H new ATOM 0 HZ1 LYS A 51 1.858 3.254 19.248 1.00 5.93 H new ATOM 0 HZ2 LYS A 51 2.828 4.281 18.306 1.00 5.93 H new ATOM 0 HZ3 LYS A 51 1.140 4.461 18.295 1.00 5.93 H new ATOM 738 N ARG A 52 2.652 4.808 10.895 1.00 0.96 N ATOM 739 CA ARG A 52 1.806 5.715 10.140 1.00 1.28 C ATOM 740 C ARG A 52 0.754 4.929 9.355 1.00 1.20 C ATOM 741 O ARG A 52 -0.445 5.137 9.537 1.00 2.20 O ATOM 742 CB ARG A 52 2.633 6.558 9.167 1.00 2.09 C ATOM 743 CG ARG A 52 3.006 7.905 9.789 1.00 2.80 C ATOM 744 CD ARG A 52 1.823 8.875 9.747 1.00 3.43 C ATOM 745 NE ARG A 52 1.252 9.038 11.102 1.00 3.61 N ATOM 746 CZ ARG A 52 0.246 9.871 11.399 1.00 4.45 C ATOM 747 NH1 ARG A 52 -0.306 10.623 10.438 1.00 5.41 N ATOM 748 NH2 ARG A 52 -0.207 9.952 12.658 1.00 4.82 N ATOM 0 H ARG A 52 3.005 4.012 10.364 1.00 0.96 H new ATOM 0 HA ARG A 52 1.314 6.379 10.851 1.00 1.28 H new ATOM 0 HB2 ARG A 52 3.539 6.018 8.891 1.00 2.09 H new ATOM 0 HB3 ARG A 52 2.067 6.721 8.250 1.00 2.09 H new ATOM 0 HG2 ARG A 52 3.323 7.757 10.821 1.00 2.80 H new ATOM 0 HG3 ARG A 52 3.853 8.335 9.254 1.00 2.80 H new ATOM 0 HD2 ARG A 52 2.148 9.841 9.362 1.00 3.43 H new ATOM 0 HD3 ARG A 52 1.060 8.501 9.065 1.00 3.43 H new ATOM 0 HE ARG A 52 1.650 8.481 11.858 1.00 3.61 H new ATOM 0 HH11 ARG A 52 0.040 10.561 9.480 1.00 5.41 H new ATOM 0 HH12 ARG A 52 -1.072 11.257 10.664 1.00 5.41 H new ATOM 0 HH21 ARG A 52 0.214 9.379 13.389 1.00 4.82 H new ATOM 0 HH22 ARG A 52 -0.973 10.586 12.885 1.00 4.82 H new ATOM 762 N CYS A 53 1.240 4.043 8.499 1.00 0.92 N ATOM 763 CA CYS A 53 0.357 3.224 7.685 1.00 0.66 C ATOM 764 C CYS A 53 -0.601 2.479 8.618 1.00 0.93 C ATOM 765 O CYS A 53 -1.551 3.064 9.136 1.00 2.48 O ATOM 766 CB CYS A 53 1.140 2.266 6.786 1.00 0.70 C ATOM 767 SG CYS A 53 2.662 1.581 7.537 1.00 0.72 S ATOM 0 H CYS A 53 2.235 3.874 8.351 1.00 0.92 H new ATOM 0 HA CYS A 53 -0.215 3.861 7.011 1.00 0.66 H new ATOM 0 HB2 CYS A 53 0.487 1.440 6.503 1.00 0.70 H new ATOM 0 HB3 CYS A 53 1.408 2.789 5.868 1.00 0.70 H new ATOM 772 N GLU A 54 -0.318 1.197 8.802 1.00 1.32 N ATOM 773 CA GLU A 54 -1.142 0.366 9.663 1.00 1.29 C ATOM 774 C GLU A 54 -2.415 -0.060 8.929 1.00 1.60 C ATOM 775 O GLU A 54 -2.771 -1.237 8.929 1.00 3.01 O ATOM 776 CB GLU A 54 -1.477 1.091 10.967 1.00 1.36 C ATOM 777 CG GLU A 54 -1.915 0.101 12.049 1.00 2.12 C ATOM 778 CD GLU A 54 -1.933 0.764 13.427 1.00 2.34 C ATOM 779 OE1 GLU A 54 -2.302 1.957 13.476 1.00 2.85 O ATOM 780 OE2 GLU A 54 -1.580 0.064 14.399 1.00 3.09 O ATOM 0 H GLU A 54 0.470 0.714 8.370 1.00 1.32 H new ATOM 0 HA GLU A 54 -0.577 -0.530 9.919 1.00 1.29 H new ATOM 0 HB2 GLU A 54 -0.606 1.649 11.311 1.00 1.36 H new ATOM 0 HB3 GLU A 54 -2.271 1.816 10.790 1.00 1.36 H new ATOM 0 HG2 GLU A 54 -2.907 -0.284 11.814 1.00 2.12 H new ATOM 0 HG3 GLU A 54 -1.237 -0.752 12.061 1.00 2.12 H new ATOM 787 N THR A 55 -3.065 0.921 8.320 1.00 0.76 N ATOM 788 CA THR A 55 -4.291 0.663 7.584 1.00 0.85 C ATOM 789 C THR A 55 -4.209 -0.688 6.871 1.00 1.40 C ATOM 790 O THR A 55 -5.017 -1.580 7.128 1.00 2.71 O ATOM 791 CB THR A 55 -4.529 1.838 6.634 1.00 1.23 C ATOM 792 OG1 THR A 55 -3.263 2.042 6.012 1.00 2.86 O ATOM 793 CG2 THR A 55 -4.793 3.149 7.379 1.00 1.26 C ATOM 0 H THR A 55 -2.766 1.896 8.321 1.00 0.76 H new ATOM 0 HA THR A 55 -5.147 0.591 8.254 1.00 0.85 H new ATOM 0 HB THR A 55 -5.374 1.614 5.983 1.00 1.23 H new ATOM 0 HG1 THR A 55 -3.021 2.990 6.066 1.00 2.86 H new ATOM 0 HG21 THR A 55 -4.955 3.951 6.658 1.00 1.26 H new ATOM 0 HG22 THR A 55 -5.678 3.040 8.006 1.00 1.26 H new ATOM 0 HG23 THR A 55 -3.934 3.392 8.004 1.00 1.26 H new ATOM 801 N ALA A 56 -3.226 -0.797 5.988 1.00 0.94 N ATOM 802 CA ALA A 56 -3.029 -2.024 5.236 1.00 1.38 C ATOM 803 C ALA A 56 -4.383 -2.538 4.743 1.00 1.55 C ATOM 804 O ALA A 56 -4.675 -3.728 4.850 1.00 3.23 O ATOM 805 CB ALA A 56 -2.300 -3.047 6.109 1.00 1.71 C ATOM 0 H ALA A 56 -2.558 -0.055 5.777 1.00 0.94 H new ATOM 0 HA ALA A 56 -2.407 -1.841 4.360 1.00 1.38 H new ATOM 0 HB1 ALA A 56 -2.152 -3.968 5.544 1.00 1.71 H new ATOM 0 HB2 ALA A 56 -1.332 -2.646 6.408 1.00 1.71 H new ATOM 0 HB3 ALA A 56 -2.896 -3.258 6.997 1.00 1.71 H new ATOM 811 N CYS A 57 -5.174 -1.616 4.215 1.00 0.74 N ATOM 812 CA CYS A 57 -6.490 -1.962 3.705 1.00 0.72 C ATOM 813 C CYS A 57 -7.356 -2.416 4.881 1.00 1.15 C ATOM 814 O CYS A 57 -6.848 -2.973 5.852 1.00 1.44 O ATOM 815 CB CYS A 57 -6.412 -3.027 2.609 1.00 0.54 C ATOM 816 SG CYS A 57 -7.292 -2.603 1.062 1.00 0.66 S ATOM 0 H CYS A 57 -4.929 -0.630 4.129 1.00 0.74 H new ATOM 0 HA CYS A 57 -6.942 -1.087 3.237 1.00 0.72 H new ATOM 0 HB2 CYS A 57 -5.363 -3.211 2.375 1.00 0.54 H new ATOM 0 HB3 CYS A 57 -6.820 -3.960 2.999 1.00 0.54 H new ATOM 821 N PRO A 58 -8.685 -2.155 4.751 1.00 1.54 N ATOM 822 CA PRO A 58 -9.627 -2.531 5.791 1.00 2.05 C ATOM 823 C PRO A 58 -9.886 -4.039 5.777 1.00 1.97 C ATOM 824 O PRO A 58 -11.037 -4.474 5.775 1.00 2.78 O ATOM 825 CB PRO A 58 -10.874 -1.710 5.508 1.00 2.65 C ATOM 826 CG PRO A 58 -10.756 -1.257 4.063 1.00 2.55 C ATOM 827 CD PRO A 58 -9.323 -1.497 3.615 1.00 1.82 C ATOM 0 HA PRO A 58 -9.251 -2.326 6.793 1.00 2.05 H new ATOM 0 HB2 PRO A 58 -11.775 -2.304 5.659 1.00 2.65 H new ATOM 0 HB3 PRO A 58 -10.940 -0.855 6.181 1.00 2.65 H new ATOM 0 HG2 PRO A 58 -11.451 -1.810 3.431 1.00 2.55 H new ATOM 0 HG3 PRO A 58 -11.013 -0.202 3.972 1.00 2.55 H new ATOM 0 HD2 PRO A 58 -9.286 -2.123 2.723 1.00 1.82 H new ATOM 0 HD3 PRO A 58 -8.823 -0.560 3.368 1.00 1.82 H new ATOM 835 N THR A 59 -8.798 -4.795 5.766 1.00 1.96 N ATOM 836 CA THR A 59 -8.894 -6.244 5.751 1.00 2.00 C ATOM 837 C THR A 59 -9.376 -6.733 4.384 1.00 1.86 C ATOM 838 O THR A 59 -9.485 -7.937 4.154 1.00 2.29 O ATOM 839 CB THR A 59 -9.806 -6.670 6.905 1.00 2.45 C ATOM 840 OG1 THR A 59 -9.279 -5.979 8.035 1.00 3.00 O ATOM 841 CG2 THR A 59 -9.644 -8.148 7.263 1.00 2.90 C ATOM 0 H THR A 59 -7.845 -4.431 5.767 1.00 1.96 H new ATOM 0 HA THR A 59 -7.918 -6.706 5.901 1.00 2.00 H new ATOM 0 HB THR A 59 -10.845 -6.473 6.640 1.00 2.45 H new ATOM 0 HG1 THR A 59 -9.812 -6.196 8.829 1.00 3.00 H new ATOM 0 HG21 THR A 59 -10.313 -8.398 8.087 1.00 2.90 H new ATOM 0 HG22 THR A 59 -9.890 -8.761 6.396 1.00 2.90 H new ATOM 0 HG23 THR A 59 -8.613 -8.339 7.562 1.00 2.90 H new ATOM 849 N ASP A 60 -9.653 -5.775 3.513 1.00 2.35 N ATOM 850 CA ASP A 60 -10.123 -6.092 2.175 1.00 2.46 C ATOM 851 C ASP A 60 -9.314 -7.268 1.622 1.00 1.91 C ATOM 852 O ASP A 60 -9.823 -8.057 0.827 1.00 2.12 O ATOM 853 CB ASP A 60 -9.935 -4.904 1.229 1.00 2.72 C ATOM 854 CG ASP A 60 -11.232 -4.278 0.713 1.00 3.63 C ATOM 855 OD1 ASP A 60 -12.285 -4.931 0.884 1.00 3.43 O ATOM 856 OD2 ASP A 60 -11.143 -3.161 0.158 1.00 4.96 O ATOM 0 H ASP A 60 -9.561 -4.778 3.707 1.00 2.35 H new ATOM 0 HA ASP A 60 -11.183 -6.338 2.239 1.00 2.46 H new ATOM 0 HB2 ASP A 60 -9.358 -4.136 1.744 1.00 2.72 H new ATOM 0 HB3 ASP A 60 -9.341 -5.229 0.375 1.00 2.72 H new ATOM 861 N PHE A 61 -8.067 -7.348 2.065 1.00 1.44 N ATOM 862 CA PHE A 61 -7.185 -8.414 1.624 1.00 1.33 C ATOM 863 C PHE A 61 -6.298 -8.901 2.772 1.00 1.59 C ATOM 864 O PHE A 61 -6.585 -9.923 3.393 1.00 2.31 O ATOM 865 CB PHE A 61 -6.297 -7.833 0.521 1.00 1.13 C ATOM 866 CG PHE A 61 -6.838 -8.055 -0.893 1.00 1.20 C ATOM 867 CD1 PHE A 61 -7.961 -7.406 -1.301 1.00 1.85 C ATOM 868 CD2 PHE A 61 -6.193 -8.899 -1.742 1.00 2.16 C ATOM 869 CE1 PHE A 61 -8.462 -7.611 -2.614 1.00 2.05 C ATOM 870 CE2 PHE A 61 -6.695 -9.105 -3.055 1.00 2.39 C ATOM 871 CZ PHE A 61 -7.819 -8.457 -3.463 1.00 1.80 C ATOM 0 H PHE A 61 -7.648 -6.692 2.724 1.00 1.44 H new ATOM 0 HA PHE A 61 -7.773 -9.261 1.269 1.00 1.33 H new ATOM 0 HB2 PHE A 61 -6.178 -6.763 0.690 1.00 1.13 H new ATOM 0 HB3 PHE A 61 -5.305 -8.279 0.594 1.00 1.13 H new ATOM 0 HD1 PHE A 61 -8.472 -6.735 -0.627 1.00 1.85 H new ATOM 0 HD2 PHE A 61 -5.300 -9.412 -1.418 1.00 2.16 H new ATOM 0 HE1 PHE A 61 -9.354 -7.095 -2.938 1.00 2.05 H new ATOM 0 HE2 PHE A 61 -6.184 -9.776 -3.729 1.00 2.39 H new ATOM 0 HZ PHE A 61 -8.201 -8.614 -4.461 1.00 1.80 H new ATOM 881 N LEU A 62 -5.238 -8.146 3.020 1.00 1.24 N ATOM 882 CA LEU A 62 -4.308 -8.487 4.083 1.00 1.52 C ATOM 883 C LEU A 62 -4.080 -10.000 4.089 1.00 1.22 C ATOM 884 O LEU A 62 -4.765 -10.731 4.803 1.00 1.83 O ATOM 885 CB LEU A 62 -4.797 -7.934 5.422 1.00 2.35 C ATOM 886 CG LEU A 62 -4.385 -6.496 5.744 1.00 2.17 C ATOM 887 CD1 LEU A 62 -5.410 -5.824 6.662 1.00 3.40 C ATOM 888 CD2 LEU A 62 -2.973 -6.448 6.332 1.00 2.81 C ATOM 0 H LEU A 62 -5.002 -7.299 2.503 1.00 1.24 H new ATOM 0 HA LEU A 62 -3.340 -8.018 3.906 1.00 1.52 H new ATOM 0 HB2 LEU A 62 -5.885 -7.992 5.441 1.00 2.35 H new ATOM 0 HB3 LEU A 62 -4.429 -8.583 6.217 1.00 2.35 H new ATOM 0 HG LEU A 62 -4.366 -5.930 4.812 1.00 2.17 H new ATOM 0 HD11 LEU A 62 -5.093 -4.803 6.875 1.00 3.40 H new ATOM 0 HD12 LEU A 62 -6.383 -5.807 6.170 1.00 3.40 H new ATOM 0 HD13 LEU A 62 -5.485 -6.383 7.595 1.00 3.40 H new ATOM 0 HD21 LEU A 62 -2.705 -5.414 6.552 1.00 2.81 H new ATOM 0 HD22 LEU A 62 -2.941 -7.034 7.250 1.00 2.81 H new ATOM 0 HD23 LEU A 62 -2.265 -6.861 5.613 1.00 2.81 H new ATOM 900 N SER A 63 -3.117 -10.425 3.284 1.00 1.64 N ATOM 901 CA SER A 63 -2.790 -11.838 3.189 1.00 2.43 C ATOM 902 C SER A 63 -1.272 -12.022 3.149 1.00 2.94 C ATOM 903 O SER A 63 -0.598 -11.467 2.283 1.00 4.67 O ATOM 904 CB SER A 63 -3.434 -12.469 1.952 1.00 3.51 C ATOM 905 OG SER A 63 -4.818 -12.745 2.152 1.00 3.74 O ATOM 0 H SER A 63 -2.553 -9.816 2.692 1.00 1.64 H new ATOM 0 HA SER A 63 -3.187 -12.342 4.070 1.00 2.43 H new ATOM 0 HB2 SER A 63 -3.318 -11.798 1.101 1.00 3.51 H new ATOM 0 HB3 SER A 63 -2.912 -13.393 1.703 1.00 3.51 H new ATOM 0 HG SER A 63 -5.192 -13.145 1.340 1.00 3.74 H new ATOM 911 N ILE A 64 -0.779 -12.806 4.097 1.00 2.40 N ATOM 912 CA ILE A 64 0.647 -13.071 4.183 1.00 3.24 C ATOM 913 C ILE A 64 1.377 -11.787 4.582 1.00 2.64 C ATOM 914 O ILE A 64 0.953 -10.691 4.223 1.00 4.00 O ATOM 915 CB ILE A 64 1.156 -13.688 2.878 1.00 4.94 C ATOM 916 CG1 ILE A 64 0.371 -14.953 2.527 1.00 5.57 C ATOM 917 CG2 ILE A 64 2.662 -13.947 2.946 1.00 6.05 C ATOM 918 CD1 ILE A 64 -0.772 -14.639 1.559 1.00 6.16 C ATOM 0 H ILE A 64 -1.342 -13.266 4.812 1.00 2.40 H new ATOM 0 HA ILE A 64 0.852 -13.808 4.959 1.00 3.24 H new ATOM 0 HB ILE A 64 0.989 -12.973 2.073 1.00 4.94 H new ATOM 0 HG12 ILE A 64 1.040 -15.688 2.079 1.00 5.57 H new ATOM 0 HG13 ILE A 64 -0.030 -15.400 3.436 1.00 5.57 H new ATOM 0 HG21 ILE A 64 2.999 -14.386 2.007 1.00 6.05 H new ATOM 0 HG22 ILE A 64 3.186 -13.006 3.115 1.00 6.05 H new ATOM 0 HG23 ILE A 64 2.876 -14.634 3.765 1.00 6.05 H new ATOM 0 HD11 ILE A 64 -1.314 -15.556 1.326 1.00 6.16 H new ATOM 0 HD12 ILE A 64 -1.452 -13.923 2.019 1.00 6.16 H new ATOM 0 HD13 ILE A 64 -0.365 -14.215 0.641 1.00 6.16 H new ATOM 930 N ARG A 65 2.463 -11.967 5.320 1.00 2.23 N ATOM 931 CA ARG A 65 3.256 -10.837 5.771 1.00 1.84 C ATOM 932 C ARG A 65 2.552 -10.122 6.925 1.00 1.54 C ATOM 933 O ARG A 65 1.396 -9.721 6.798 1.00 2.54 O ATOM 934 CB ARG A 65 3.496 -9.843 4.634 1.00 1.76 C ATOM 935 CG ARG A 65 3.912 -10.566 3.351 1.00 2.28 C ATOM 936 CD ARG A 65 5.315 -11.160 3.487 1.00 2.53 C ATOM 937 NE ARG A 65 5.521 -12.210 2.464 1.00 3.09 N ATOM 938 CZ ARG A 65 6.444 -13.178 2.556 1.00 3.35 C ATOM 939 NH1 ARG A 65 7.252 -13.233 3.623 1.00 3.69 N ATOM 940 NH2 ARG A 65 6.559 -14.088 1.580 1.00 4.10 N ATOM 0 H ARG A 65 2.812 -12.879 5.616 1.00 2.23 H new ATOM 0 HA ARG A 65 4.218 -11.221 6.110 1.00 1.84 H new ATOM 0 HB2 ARG A 65 2.589 -9.267 4.453 1.00 1.76 H new ATOM 0 HB3 ARG A 65 4.272 -9.134 4.924 1.00 1.76 H new ATOM 0 HG2 ARG A 65 3.198 -11.359 3.128 1.00 2.28 H new ATOM 0 HG3 ARG A 65 3.888 -9.870 2.513 1.00 2.28 H new ATOM 0 HD2 ARG A 65 6.064 -10.376 3.371 1.00 2.53 H new ATOM 0 HD3 ARG A 65 5.446 -11.581 4.484 1.00 2.53 H new ATOM 0 HE ARG A 65 4.923 -12.196 1.638 1.00 3.09 H new ATOM 0 HH11 ARG A 65 7.165 -12.539 4.365 1.00 3.69 H new ATOM 0 HH12 ARG A 65 7.954 -13.969 3.693 1.00 3.69 H new ATOM 0 HH21 ARG A 65 5.944 -14.044 0.767 1.00 4.10 H new ATOM 0 HH22 ARG A 65 7.261 -14.825 1.650 1.00 4.10 H new ATOM 954 N VAL A 66 3.277 -9.982 8.025 1.00 1.76 N ATOM 955 CA VAL A 66 2.736 -9.322 9.201 1.00 1.68 C ATOM 956 C VAL A 66 3.814 -8.432 9.822 1.00 1.79 C ATOM 957 O VAL A 66 4.458 -8.820 10.797 1.00 2.68 O ATOM 958 CB VAL A 66 2.182 -10.361 10.176 1.00 2.22 C ATOM 959 CG1 VAL A 66 0.766 -10.786 9.780 1.00 3.53 C ATOM 960 CG2 VAL A 66 3.112 -11.573 10.272 1.00 3.25 C ATOM 0 H VAL A 66 4.236 -10.315 8.127 1.00 1.76 H new ATOM 0 HA VAL A 66 1.901 -8.677 8.927 1.00 1.68 H new ATOM 0 HB VAL A 66 2.129 -9.900 11.162 1.00 2.22 H new ATOM 0 HG11 VAL A 66 0.396 -11.526 10.490 1.00 3.53 H new ATOM 0 HG12 VAL A 66 0.110 -9.916 9.787 1.00 3.53 H new ATOM 0 HG13 VAL A 66 0.783 -11.220 8.780 1.00 3.53 H new ATOM 0 HG21 VAL A 66 2.695 -12.297 10.972 1.00 3.25 H new ATOM 0 HG22 VAL A 66 3.212 -12.034 9.289 1.00 3.25 H new ATOM 0 HG23 VAL A 66 4.093 -11.252 10.623 1.00 3.25 H new ATOM 970 N TYR A 67 3.979 -7.257 9.235 1.00 1.53 N ATOM 971 CA TYR A 67 4.968 -6.310 9.718 1.00 1.84 C ATOM 972 C TYR A 67 4.466 -4.871 9.577 1.00 2.18 C ATOM 973 O TYR A 67 4.013 -4.470 8.507 1.00 3.91 O ATOM 974 CB TYR A 67 6.201 -6.496 8.831 1.00 2.41 C ATOM 975 CG TYR A 67 6.290 -7.874 8.172 1.00 2.39 C ATOM 976 CD1 TYR A 67 6.449 -9.003 8.950 1.00 3.58 C ATOM 977 CD2 TYR A 67 6.212 -7.987 6.798 1.00 2.71 C ATOM 978 CE1 TYR A 67 6.532 -10.299 8.329 1.00 4.27 C ATOM 979 CE2 TYR A 67 6.296 -9.284 6.178 1.00 3.31 C ATOM 980 CZ TYR A 67 6.451 -10.376 6.974 1.00 3.79 C ATOM 981 OH TYR A 67 6.531 -11.600 6.387 1.00 4.77 O ATOM 0 H TYR A 67 3.443 -6.939 8.428 1.00 1.53 H new ATOM 0 HA TYR A 67 5.182 -6.485 10.773 1.00 1.84 H new ATOM 0 HB2 TYR A 67 6.195 -5.732 8.053 1.00 2.41 H new ATOM 0 HB3 TYR A 67 7.096 -6.333 9.431 1.00 2.41 H new ATOM 0 HD1 TYR A 67 6.511 -8.914 10.025 1.00 3.58 H new ATOM 0 HD2 TYR A 67 6.088 -7.104 6.189 1.00 2.71 H new ATOM 0 HE1 TYR A 67 6.656 -11.190 8.926 1.00 4.27 H new ATOM 0 HE2 TYR A 67 6.237 -9.387 5.105 1.00 3.31 H new ATOM 0 HH TYR A 67 6.172 -12.279 6.996 1.00 4.77 H new ATOM 991 N LEU A 68 4.563 -4.134 10.674 1.00 1.93 N ATOM 992 CA LEU A 68 4.124 -2.749 10.686 1.00 2.18 C ATOM 993 C LEU A 68 4.633 -2.047 9.426 1.00 4.51 C ATOM 994 O LEU A 68 4.021 -1.090 8.954 1.00 6.14 O ATOM 995 CB LEU A 68 4.546 -2.064 11.987 1.00 2.96 C ATOM 996 CG LEU A 68 3.438 -1.339 12.754 1.00 3.16 C ATOM 997 CD1 LEU A 68 3.969 -0.764 14.070 1.00 4.52 C ATOM 998 CD2 LEU A 68 2.780 -0.267 11.884 1.00 3.00 C ATOM 0 H LEU A 68 4.939 -4.470 11.561 1.00 1.93 H new ATOM 0 HA LEU A 68 3.036 -2.693 10.664 1.00 2.18 H new ATOM 0 HB2 LEU A 68 4.984 -2.815 12.644 1.00 2.96 H new ATOM 0 HB3 LEU A 68 5.332 -1.345 11.757 1.00 2.96 H new ATOM 0 HG LEU A 68 2.666 -2.065 13.008 1.00 3.16 H new ATOM 0 HD11 LEU A 68 3.162 -0.254 14.596 1.00 4.52 H new ATOM 0 HD12 LEU A 68 4.353 -1.573 14.692 1.00 4.52 H new ATOM 0 HD13 LEU A 68 4.770 -0.056 13.860 1.00 4.52 H new ATOM 0 HD21 LEU A 68 1.996 0.233 12.453 1.00 3.00 H new ATOM 0 HD22 LEU A 68 3.529 0.464 11.578 1.00 3.00 H new ATOM 0 HD23 LEU A 68 2.345 -0.733 10.999 1.00 3.00 H new ATOM 1010 N GLY A 69 5.749 -2.548 8.918 1.00 5.30 N ATOM 1011 CA GLY A 69 6.349 -1.980 7.723 1.00 7.87 C ATOM 1012 C GLY A 69 7.872 -2.129 7.748 1.00 8.72 C ATOM 1013 O GLY A 69 8.527 -2.019 6.714 1.00 10.75 O ATOM 0 H GLY A 69 6.254 -3.342 9.312 1.00 5.30 H new ATOM 0 HA2 GLY A 69 5.946 -2.475 6.839 1.00 7.87 H new ATOM 0 HA3 GLY A 69 6.085 -0.925 7.646 1.00 7.87 H new ATOM 1017 N ALA A 70 8.389 -2.375 8.943 1.00 7.36 N ATOM 1018 CA ALA A 70 9.823 -2.541 9.118 1.00 8.29 C ATOM 1019 C ALA A 70 10.102 -3.084 10.520 1.00 6.83 C ATOM 1020 O ALA A 70 10.563 -4.214 10.672 1.00 6.88 O ATOM 1021 CB ALA A 70 10.526 -1.206 8.858 1.00 9.81 C ATOM 0 H ALA A 70 7.841 -2.463 9.799 1.00 7.36 H new ATOM 0 HA ALA A 70 10.217 -3.262 8.402 1.00 8.29 H new ATOM 0 HB1 ALA A 70 11.601 -1.329 8.989 1.00 9.81 H new ATOM 0 HB2 ALA A 70 10.320 -0.879 7.839 1.00 9.81 H new ATOM 0 HB3 ALA A 70 10.158 -0.458 9.561 1.00 9.81 H new ATOM 1027 N GLU A 71 9.810 -2.254 11.511 1.00 6.05 N ATOM 1028 CA GLU A 71 10.024 -2.637 12.896 1.00 5.46 C ATOM 1029 C GLU A 71 11.481 -3.054 13.112 1.00 5.13 C ATOM 1030 O GLU A 71 12.182 -3.388 12.159 1.00 5.65 O ATOM 1031 CB GLU A 71 9.067 -3.756 13.309 1.00 4.60 C ATOM 1032 CG GLU A 71 7.666 -3.517 12.743 1.00 5.47 C ATOM 1033 CD GLU A 71 7.256 -4.648 11.797 1.00 5.42 C ATOM 1034 OE1 GLU A 71 7.734 -4.622 10.642 1.00 5.69 O ATOM 1035 OE2 GLU A 71 6.474 -5.511 12.249 1.00 5.93 O ATOM 0 H GLU A 71 9.427 -1.318 11.382 1.00 6.05 H new ATOM 0 HA GLU A 71 9.816 -1.774 13.528 1.00 5.46 H new ATOM 0 HB2 GLU A 71 9.448 -4.714 12.955 1.00 4.60 H new ATOM 0 HB3 GLU A 71 9.019 -3.815 14.396 1.00 4.60 H new ATOM 0 HG2 GLU A 71 6.948 -3.443 13.560 1.00 5.47 H new ATOM 0 HG3 GLU A 71 7.642 -2.566 12.210 1.00 5.47 H new ATOM 1042 N THR A 72 11.891 -3.020 14.372 1.00 5.07 N ATOM 1043 CA THR A 72 13.251 -3.390 14.726 1.00 5.31 C ATOM 1044 C THR A 72 13.260 -4.237 15.999 1.00 5.09 C ATOM 1045 O THR A 72 14.075 -4.015 16.893 1.00 5.79 O ATOM 1046 CB THR A 72 14.074 -2.105 14.846 1.00 6.72 C ATOM 1047 OG1 THR A 72 13.265 -1.248 15.648 1.00 7.13 O ATOM 1048 CG2 THR A 72 14.196 -1.361 13.514 1.00 7.88 C ATOM 0 H THR A 72 11.306 -2.742 15.160 1.00 5.07 H new ATOM 0 HA THR A 72 13.704 -4.014 13.955 1.00 5.31 H new ATOM 0 HB THR A 72 15.069 -2.345 15.221 1.00 6.72 H new ATOM 0 HG1 THR A 72 13.724 -0.392 15.778 1.00 7.13 H new ATOM 0 HG21 THR A 72 14.789 -0.457 13.655 1.00 7.88 H new ATOM 0 HG22 THR A 72 14.683 -2.004 12.781 1.00 7.88 H new ATOM 0 HG23 THR A 72 13.203 -1.091 13.156 1.00 7.88 H new ATOM 1056 N THR A 73 12.342 -5.192 16.041 1.00 4.68 N ATOM 1057 CA THR A 73 12.233 -6.075 17.190 1.00 5.28 C ATOM 1058 C THR A 73 12.529 -7.519 16.782 1.00 5.46 C ATOM 1059 O THR A 73 13.333 -8.196 17.423 1.00 6.18 O ATOM 1060 CB THR A 73 10.842 -5.889 17.798 1.00 5.98 C ATOM 1061 OG1 THR A 73 10.941 -4.667 18.524 1.00 7.29 O ATOM 1062 CG2 THR A 73 10.527 -6.935 18.871 1.00 6.78 C ATOM 0 H THR A 73 11.667 -5.373 15.298 1.00 4.68 H new ATOM 0 HA THR A 73 12.973 -5.827 17.951 1.00 5.28 H new ATOM 0 HB THR A 73 10.092 -5.940 17.009 1.00 5.98 H new ATOM 0 HG1 THR A 73 10.081 -4.469 18.950 1.00 7.29 H new ATOM 0 HG21 THR A 73 9.528 -6.758 19.270 1.00 6.78 H new ATOM 0 HG22 THR A 73 10.571 -7.932 18.432 1.00 6.78 H new ATOM 0 HG23 THR A 73 11.258 -6.861 19.676 1.00 6.78 H new ATOM 1070 N ARG A 74 11.864 -7.949 15.720 1.00 5.32 N ATOM 1071 CA ARG A 74 12.047 -9.301 15.219 1.00 6.33 C ATOM 1072 C ARG A 74 12.739 -9.273 13.855 1.00 6.56 C ATOM 1073 O ARG A 74 13.332 -10.266 13.435 1.00 7.72 O ATOM 1074 CB ARG A 74 10.707 -10.026 15.089 1.00 7.11 C ATOM 1075 CG ARG A 74 9.822 -9.358 14.034 1.00 6.97 C ATOM 1076 CD ARG A 74 8.942 -8.275 14.662 1.00 6.66 C ATOM 1077 NE ARG A 74 7.545 -8.753 14.760 1.00 8.02 N ATOM 1078 CZ ARG A 74 6.600 -8.165 15.506 1.00 9.02 C ATOM 1079 NH1 ARG A 74 6.897 -7.073 16.223 1.00 8.99 N ATOM 1080 NH2 ARG A 74 5.358 -8.668 15.533 1.00 10.41 N ATOM 0 H ARG A 74 11.198 -7.385 15.192 1.00 5.32 H new ATOM 0 HA ARG A 74 12.670 -9.838 15.935 1.00 6.33 H new ATOM 0 HB2 ARG A 74 10.878 -11.068 14.819 1.00 7.11 H new ATOM 0 HB3 ARG A 74 10.195 -10.026 16.051 1.00 7.11 H new ATOM 0 HG2 ARG A 74 10.446 -8.918 13.256 1.00 6.97 H new ATOM 0 HG3 ARG A 74 9.194 -10.108 13.553 1.00 6.97 H new ATOM 0 HD2 ARG A 74 9.318 -8.018 15.652 1.00 6.66 H new ATOM 0 HD3 ARG A 74 8.983 -7.367 14.060 1.00 6.66 H new ATOM 0 HE ARG A 74 7.285 -9.582 14.226 1.00 8.02 H new ATOM 0 HH11 ARG A 74 7.842 -6.690 16.201 1.00 8.99 H new ATOM 0 HH12 ARG A 74 6.178 -6.625 16.791 1.00 8.99 H new ATOM 0 HH21 ARG A 74 5.132 -9.499 14.986 1.00 10.41 H new ATOM 0 HH22 ARG A 74 4.639 -8.220 16.101 1.00 10.41 H new ATOM 1094 N SER A 75 12.639 -8.126 13.199 1.00 5.89 N ATOM 1095 CA SER A 75 13.247 -7.955 11.891 1.00 6.75 C ATOM 1096 C SER A 75 14.441 -7.004 11.989 1.00 6.79 C ATOM 1097 O SER A 75 14.869 -6.434 10.986 1.00 7.79 O ATOM 1098 CB SER A 75 12.231 -7.430 10.875 1.00 7.06 C ATOM 1099 OG SER A 75 12.126 -8.278 9.735 1.00 8.47 O ATOM 0 H SER A 75 12.145 -7.305 13.550 1.00 5.89 H new ATOM 0 HA SER A 75 13.594 -8.929 11.546 1.00 6.75 H new ATOM 0 HB2 SER A 75 11.255 -7.342 11.352 1.00 7.06 H new ATOM 0 HB3 SER A 75 12.522 -6.429 10.556 1.00 7.06 H new ATOM 0 HG SER A 75 11.466 -7.908 9.112 1.00 8.47 H new ATOM 1105 N MET A 76 14.945 -6.863 13.206 1.00 6.19 N ATOM 1106 CA MET A 76 16.082 -5.989 13.447 1.00 6.82 C ATOM 1107 C MET A 76 17.207 -6.266 12.448 1.00 8.13 C ATOM 1108 O MET A 76 17.736 -5.341 11.833 1.00 9.06 O ATOM 1109 CB MET A 76 16.598 -6.207 14.871 1.00 6.89 C ATOM 1110 CG MET A 76 16.498 -4.920 15.693 1.00 7.11 C ATOM 1111 SD MET A 76 17.985 -3.951 15.493 1.00 8.54 S ATOM 1112 CE MET A 76 17.650 -2.628 16.644 1.00 9.07 C ATOM 0 H MET A 76 14.588 -7.338 14.035 1.00 6.19 H new ATOM 0 HA MET A 76 15.757 -4.956 13.322 1.00 6.82 H new ATOM 0 HB2 MET A 76 16.022 -6.997 15.354 1.00 6.89 H new ATOM 0 HB3 MET A 76 17.635 -6.543 14.839 1.00 6.89 H new ATOM 0 HG2 MET A 76 15.631 -4.341 15.374 1.00 7.11 H new ATOM 0 HG3 MET A 76 16.350 -5.161 16.746 1.00 7.11 H new ATOM 0 HE1 MET A 76 17.850 -1.670 16.165 1.00 9.07 H new ATOM 0 HE2 MET A 76 16.605 -2.669 16.951 1.00 9.07 H new ATOM 0 HE3 MET A 76 18.290 -2.737 17.520 1.00 9.07 H new ATOM 1122 N GLY A 77 17.540 -7.542 12.318 1.00 8.57 N ATOM 1123 CA GLY A 77 18.594 -7.950 11.405 1.00 10.07 C ATOM 1124 C GLY A 77 19.810 -8.477 12.170 1.00 10.45 C ATOM 1125 O GLY A 77 20.942 -8.343 11.710 1.00 11.51 O ATOM 0 H GLY A 77 17.099 -8.306 12.829 1.00 8.57 H new ATOM 0 HA2 GLY A 77 18.219 -8.723 10.734 1.00 10.07 H new ATOM 0 HA3 GLY A 77 18.889 -7.104 10.784 1.00 10.07 H new ATOM 1129 N LEU A 78 19.532 -9.066 13.325 1.00 9.85 N ATOM 1130 CA LEU A 78 20.589 -9.614 14.157 1.00 10.42 C ATOM 1131 C LEU A 78 20.692 -11.122 13.918 1.00 11.00 C ATOM 1132 O LEU A 78 21.774 -11.637 13.642 1.00 12.02 O ATOM 1133 CB LEU A 78 20.365 -9.239 15.623 1.00 10.07 C ATOM 1134 CG LEU A 78 19.776 -7.850 15.877 1.00 9.51 C ATOM 1135 CD1 LEU A 78 20.113 -7.360 17.288 1.00 9.15 C ATOM 1136 CD2 LEU A 78 20.226 -6.858 14.804 1.00 9.99 C ATOM 0 H LEU A 78 18.591 -9.175 13.703 1.00 9.85 H new ATOM 0 HA LEU A 78 21.551 -9.181 13.883 1.00 10.42 H new ATOM 0 HB2 LEU A 78 19.702 -9.980 16.070 1.00 10.07 H new ATOM 0 HB3 LEU A 78 21.319 -9.308 16.145 1.00 10.07 H new ATOM 0 HG LEU A 78 18.690 -7.924 15.812 1.00 9.51 H new ATOM 0 HD11 LEU A 78 19.682 -6.371 17.442 1.00 9.15 H new ATOM 0 HD12 LEU A 78 19.702 -8.053 18.022 1.00 9.15 H new ATOM 0 HD13 LEU A 78 21.195 -7.307 17.406 1.00 9.15 H new ATOM 0 HD21 LEU A 78 19.793 -5.879 15.009 1.00 9.99 H new ATOM 0 HD22 LEU A 78 21.313 -6.782 14.811 1.00 9.99 H new ATOM 0 HD23 LEU A 78 19.893 -7.204 13.826 1.00 9.99 H new ATOM 1148 N ALA A 79 19.552 -11.786 14.031 1.00 10.60 N ATOM 1149 CA ALA A 79 19.500 -13.224 13.830 1.00 11.50 C ATOM 1150 C ALA A 79 18.299 -13.569 12.947 1.00 11.88 C ATOM 1151 O ALA A 79 18.450 -14.212 11.910 1.00 12.84 O ATOM 1152 CB ALA A 79 19.446 -13.927 15.188 1.00 11.58 C ATOM 0 H ALA A 79 18.656 -11.355 14.259 1.00 10.60 H new ATOM 0 HA ALA A 79 20.396 -13.572 13.317 1.00 11.50 H new ATOM 0 HB1 ALA A 79 19.407 -15.006 15.038 1.00 11.58 H new ATOM 0 HB2 ALA A 79 20.335 -13.673 15.765 1.00 11.58 H new ATOM 0 HB3 ALA A 79 18.557 -13.604 15.730 1.00 11.58 H new ATOM 1158 N TYR A 80 17.132 -13.124 13.390 1.00 11.32 N ATOM 1159 CA TYR A 80 15.906 -13.377 12.654 1.00 11.84 C ATOM 1160 C TYR A 80 16.147 -13.301 11.144 1.00 12.64 C ATOM 1161 O TYR A 80 15.673 -14.151 10.392 1.00 13.61 O ATOM 1162 CB TYR A 80 14.933 -12.268 13.059 1.00 11.10 C ATOM 1163 CG TYR A 80 14.761 -12.114 14.571 1.00 11.58 C ATOM 1164 CD1 TYR A 80 13.883 -12.934 15.252 1.00 12.53 C ATOM 1165 CD2 TYR A 80 15.482 -11.156 15.254 1.00 11.47 C ATOM 1166 CE1 TYR A 80 13.720 -12.788 16.676 1.00 13.40 C ATOM 1167 CE2 TYR A 80 15.318 -11.011 16.678 1.00 12.38 C ATOM 1168 CZ TYR A 80 14.446 -11.835 17.318 1.00 13.29 C ATOM 1169 OH TYR A 80 14.291 -11.699 18.663 1.00 14.43 O ATOM 0 H TYR A 80 17.010 -12.589 14.250 1.00 11.32 H new ATOM 0 HA TYR A 80 15.522 -14.372 12.879 1.00 11.84 H new ATOM 0 HB2 TYR A 80 15.283 -11.322 12.645 1.00 11.10 H new ATOM 0 HB3 TYR A 80 13.960 -12.471 12.612 1.00 11.10 H new ATOM 0 HD1 TYR A 80 13.319 -13.684 14.718 1.00 12.53 H new ATOM 0 HD2 TYR A 80 16.169 -10.515 14.721 1.00 11.47 H new ATOM 0 HE1 TYR A 80 13.036 -13.422 17.221 1.00 13.40 H new ATOM 0 HE2 TYR A 80 15.875 -10.265 17.225 1.00 12.38 H new ATOM 0 HH TYR A 80 14.873 -10.980 18.988 1.00 14.43 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -6.308 1.003 -1.872 1.00 0.46 FE HETATM 1181 FE2 SF4 A 81 -7.527 1.851 0.317 1.00 0.60 FE HETATM 1182 FE3 SF4 A 81 -4.681 1.539 0.382 1.00 0.49 FE HETATM 1183 FE4 SF4 A 81 -6.465 -0.693 0.416 1.00 0.53 FE HETATM 1184 S1 SF4 A 81 -6.227 0.801 2.043 1.00 0.55 S HETATM 1185 S2 SF4 A 81 -4.653 -0.246 -0.939 1.00 0.53 S HETATM 1186 S3 SF4 A 81 -8.157 0.179 -0.959 1.00 0.53 S HETATM 1187 S4 SF4 A 81 -6.071 3.130 -0.768 1.00 0.60 S HETATM 1188 FE1 SF4 A 82 6.906 3.117 6.810 1.00 0.82 FE HETATM 1189 FE2 SF4 A 82 5.772 5.192 8.018 1.00 0.76 FE HETATM 1190 FE3 SF4 A 82 4.251 2.988 7.035 1.00 0.63 FE HETATM 1191 FE4 SF4 A 82 5.216 4.809 5.255 1.00 0.58 FE HETATM 1192 S1 SF4 A 82 3.728 5.204 6.856 1.00 0.72 S HETATM 1193 S2 SF4 A 82 5.451 2.417 5.257 1.00 0.77 S HETATM 1194 S3 SF4 A 82 7.358 5.220 6.257 1.00 0.70 S HETATM 1195 S4 SF4 A 82 5.753 3.156 8.902 1.00 1.08 S