USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 558 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 ALA N :NH3+ -162:sc= 1.07 (180deg=-0.21!) USER MOD Single : A 2 TYR OH : rot -17:sc= 1.23 USER MOD Single : A 5 THR OG1 : rot -58:sc= 0.797 USER MOD Single : A 11 THR OG1 : rot 39:sc= 1.72 USER MOD Single : A 12 LYS NZ :NH3+ 159:sc= 2.62 (180deg=1.42) USER MOD Single : A 15 SER OG : rot 59:sc= 1.21 USER MOD Single : A 24 CYS SG : rot -89:sc= 0.42 USER MOD Single : A 26 HIS : no HD1:sc= -0.758 X(o=-0.76,f=-1) USER MOD Single : A 31 GLN : amide:sc= 0.0112 K(o=0.011,f=-4.2!) USER MOD Single : A 32 TYR OH : rot 41:sc= 1.28 USER MOD Single : A 33 TYR OH : rot 1:sc= 1.23 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 97:sc= 1.18 USER MOD Single : A 56 HIS : no HE2:sc= 0.48 K(o=0.48,f=-4.7!) USER MOD Single : A 65 LYS NZ :NH3+ -167:sc= 3.61 (180deg=3.27) USER MOD Single : A 66 SER OG : rot -108:sc= 1.25 USER MOD Single : A 67 TYR OH : rot -161:sc= 1.24 USER MOD Single : A 69 GLN : amide:sc= 0.0953 X(o=0.095,f=-0.22) USER MOD Single : A 70 LYS NZ :NH3+ 164:sc= 2.45 (180deg=1.56) USER MOD Single : A 71 ASN : amide:sc= -0.295 K(o=-0.3,f=-1.4) USER MOD Single : A 76 LYS NZ :NH3+ 161:sc= 1.59! (180deg=1.55!) USER MOD Single : A 77 LYS NZ :NH3+ 177:sc= 2.63 (180deg=2.37) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.354 3.010 7.646 1.00 0.00 N ATOM 2 CA ALA A 1 -5.897 2.946 6.258 1.00 0.00 C ATOM 3 C ALA A 1 -5.281 1.587 5.952 1.00 0.00 C ATOM 4 O ALA A 1 -4.843 0.901 6.877 1.00 0.00 O ATOM 5 CB ALA A 1 -4.893 4.050 6.002 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.027 3.796 7.754 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.822 2.116 7.899 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.539 3.164 8.273 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.755 3.082 5.600 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.554 4.001 4.967 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.361 5.017 6.184 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.040 3.928 6.670 1.00 0.00 H new ATOM 13 N TYR A 2 -5.221 1.224 4.667 1.00 0.00 N ATOM 14 CA TYR A 2 -4.561 0.025 4.169 1.00 0.00 C ATOM 15 C TYR A 2 -3.208 0.421 3.585 1.00 0.00 C ATOM 16 O TYR A 2 -3.127 1.431 2.893 1.00 0.00 O ATOM 17 CB TYR A 2 -5.427 -0.619 3.082 1.00 0.00 C ATOM 18 CG TYR A 2 -6.518 -1.553 3.569 1.00 0.00 C ATOM 19 CD1 TYR A 2 -6.184 -2.870 3.936 1.00 0.00 C ATOM 20 CD2 TYR A 2 -7.871 -1.199 3.414 1.00 0.00 C ATOM 21 CE1 TYR A 2 -7.186 -3.847 4.047 1.00 0.00 C ATOM 22 CE2 TYR A 2 -8.873 -2.176 3.538 1.00 0.00 C ATOM 23 CZ TYR A 2 -8.526 -3.513 3.788 1.00 0.00 C ATOM 24 OH TYR A 2 -9.478 -4.483 3.701 1.00 0.00 O ATOM 0 H TYR A 2 -5.646 1.779 3.924 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.419 -0.690 4.979 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.890 0.175 2.496 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.775 -1.174 2.407 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -5.154 -3.130 4.133 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -8.140 -0.175 3.199 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -6.927 -4.856 4.332 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.912 -1.898 3.441 1.00 0.00 H new ATOM 0 HH TYR A 2 -9.047 -5.354 3.577 1.00 0.00 H new ATOM 34 N VAL A 3 -2.152 -0.348 3.869 1.00 0.00 N ATOM 35 CA VAL A 3 -0.794 -0.040 3.432 1.00 0.00 C ATOM 36 C VAL A 3 -0.064 -1.302 2.958 1.00 0.00 C ATOM 37 O VAL A 3 -0.243 -2.382 3.524 1.00 0.00 O ATOM 38 CB VAL A 3 -0.028 0.666 4.564 1.00 0.00 C ATOM 39 CG1 VAL A 3 1.322 1.186 4.060 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.808 1.875 5.090 1.00 0.00 C ATOM 0 H VAL A 3 -2.220 -1.208 4.413 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.845 0.636 2.579 1.00 0.00 H new ATOM 0 HB VAL A 3 0.110 -0.070 5.356 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.848 1.682 4.876 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.921 0.351 3.696 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.159 1.896 3.249 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.242 2.354 5.889 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.965 2.587 4.280 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.773 1.546 5.476 1.00 0.00 H new ATOM 50 N ILE A 4 0.750 -1.143 1.906 1.00 0.00 N ATOM 51 CA ILE A 4 1.625 -2.153 1.339 1.00 0.00 C ATOM 52 C ILE A 4 2.704 -2.570 2.335 1.00 0.00 C ATOM 53 O ILE A 4 3.057 -1.799 3.227 1.00 0.00 O ATOM 54 CB ILE A 4 2.271 -1.589 0.059 1.00 0.00 C ATOM 55 CG1 ILE A 4 3.209 -0.384 0.286 1.00 0.00 C ATOM 56 CG2 ILE A 4 1.217 -1.184 -0.975 1.00 0.00 C ATOM 57 CD1 ILE A 4 4.687 -0.778 0.374 1.00 0.00 C ATOM 0 H ILE A 4 0.812 -0.255 1.408 1.00 0.00 H new ATOM 0 HA ILE A 4 1.037 -3.039 1.100 1.00 0.00 H new ATOM 0 HB ILE A 4 2.879 -2.415 -0.309 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.078 0.329 -0.528 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.920 0.125 1.205 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.711 -0.791 -1.864 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.620 -2.055 -1.247 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.568 -0.417 -0.552 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.292 0.114 0.534 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.831 -1.468 1.205 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.991 -1.261 -0.555 1.00 0.00 H new ATOM 69 N THR A 5 3.269 -3.766 2.157 1.00 0.00 N ATOM 70 CA THR A 5 4.435 -4.199 2.906 1.00 0.00 C ATOM 71 C THR A 5 5.320 -5.077 2.028 1.00 0.00 C ATOM 72 O THR A 5 4.858 -5.637 1.037 1.00 0.00 O ATOM 73 CB THR A 5 4.024 -4.951 4.180 1.00 0.00 C ATOM 74 OG1 THR A 5 3.151 -6.030 3.901 1.00 0.00 O ATOM 75 CG2 THR A 5 3.390 -4.016 5.208 1.00 0.00 C ATOM 0 H THR A 5 2.926 -4.456 1.489 1.00 0.00 H new ATOM 0 HA THR A 5 4.999 -3.316 3.207 1.00 0.00 H new ATOM 0 HB THR A 5 4.941 -5.359 4.605 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.351 -5.694 3.446 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.113 -4.585 6.095 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.104 -3.240 5.483 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.500 -3.555 4.780 1.00 0.00 H new ATOM 83 N GLU A 6 6.580 -5.184 2.446 1.00 0.00 N ATOM 84 CA GLU A 6 7.645 -6.068 1.995 1.00 0.00 C ATOM 85 C GLU A 6 7.322 -7.040 0.832 1.00 0.00 C ATOM 86 O GLU A 6 7.891 -6.849 -0.243 1.00 0.00 O ATOM 87 CB GLU A 6 8.322 -6.610 3.258 1.00 0.00 C ATOM 88 CG GLU A 6 9.684 -7.249 3.046 1.00 0.00 C ATOM 89 CD GLU A 6 10.611 -6.887 4.203 1.00 0.00 C ATOM 90 OE1 GLU A 6 11.077 -5.726 4.189 1.00 0.00 O ATOM 91 OE2 GLU A 6 10.748 -7.710 5.133 1.00 0.00 O ATOM 0 H GLU A 6 6.914 -4.580 3.197 1.00 0.00 H new ATOM 0 HA GLU A 6 8.387 -5.511 1.423 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.430 -5.792 3.971 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.662 -7.346 3.716 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.581 -8.332 2.976 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.113 -6.908 2.104 1.00 0.00 H new ATOM 98 N PRO A 7 6.436 -8.051 0.950 1.00 0.00 N ATOM 99 CA PRO A 7 6.165 -8.973 -0.154 1.00 0.00 C ATOM 100 C PRO A 7 5.714 -8.296 -1.458 1.00 0.00 C ATOM 101 O PRO A 7 5.904 -8.860 -2.532 1.00 0.00 O ATOM 102 CB PRO A 7 5.106 -9.953 0.358 1.00 0.00 C ATOM 103 CG PRO A 7 5.292 -9.914 1.871 1.00 0.00 C ATOM 104 CD PRO A 7 5.663 -8.454 2.115 1.00 0.00 C ATOM 0 HA PRO A 7 7.093 -9.472 -0.433 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.101 -9.646 0.069 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.260 -10.956 -0.040 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.382 -10.196 2.400 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.077 -10.594 2.202 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.772 -7.836 2.228 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.245 -8.344 3.030 1.00 0.00 H new ATOM 112 N CYS A 8 5.114 -7.103 -1.380 1.00 0.00 N ATOM 113 CA CYS A 8 4.748 -6.303 -2.543 1.00 0.00 C ATOM 114 C CYS A 8 5.957 -5.992 -3.436 1.00 0.00 C ATOM 115 O CYS A 8 5.812 -5.884 -4.655 1.00 0.00 O ATOM 116 CB CYS A 8 4.116 -5.014 -2.068 1.00 0.00 C ATOM 117 SG CYS A 8 4.110 -3.630 -3.235 1.00 0.00 S ATOM 0 H CYS A 8 4.868 -6.664 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 8 4.044 -6.878 -3.144 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.085 -5.225 -1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.635 -4.694 -1.164 1.00 0.00 H new ATOM 122 N ILE A 9 7.145 -5.812 -2.845 1.00 0.00 N ATOM 123 CA ILE A 9 8.289 -5.292 -3.577 1.00 0.00 C ATOM 124 C ILE A 9 8.860 -6.349 -4.528 1.00 0.00 C ATOM 125 O ILE A 9 9.842 -7.026 -4.226 1.00 0.00 O ATOM 126 CB ILE A 9 9.311 -4.619 -2.639 1.00 0.00 C ATOM 127 CG1 ILE A 9 8.657 -3.395 -1.966 1.00 0.00 C ATOM 128 CG2 ILE A 9 10.524 -4.094 -3.425 1.00 0.00 C ATOM 129 CD1 ILE A 9 8.086 -3.670 -0.590 1.00 0.00 C ATOM 0 H ILE A 9 7.331 -6.021 -1.864 1.00 0.00 H new ATOM 0 HA ILE A 9 7.959 -4.482 -4.228 1.00 0.00 H new ATOM 0 HB ILE A 9 9.629 -5.364 -1.910 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.398 -2.600 -1.886 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.859 -3.024 -2.610 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.228 -3.625 -2.737 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.014 -4.923 -3.935 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.192 -3.361 -4.160 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.646 -2.757 -0.190 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.319 -4.441 -0.662 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.882 -4.010 0.073 1.00 0.00 H new ATOM 141 N GLY A 10 8.246 -6.446 -5.708 1.00 0.00 N ATOM 142 CA GLY A 10 8.693 -7.232 -6.844 1.00 0.00 C ATOM 143 C GLY A 10 8.688 -6.348 -8.089 1.00 0.00 C ATOM 144 O GLY A 10 7.925 -6.591 -9.020 1.00 0.00 O ATOM 0 H GLY A 10 7.377 -5.949 -5.901 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.695 -7.622 -6.662 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.038 -8.091 -6.989 1.00 0.00 H new ATOM 148 N THR A 11 9.553 -5.326 -8.085 1.00 0.00 N ATOM 149 CA THR A 11 9.669 -4.296 -9.117 1.00 0.00 C ATOM 150 C THR A 11 8.312 -3.662 -9.469 1.00 0.00 C ATOM 151 O THR A 11 7.399 -3.631 -8.642 1.00 0.00 O ATOM 152 CB THR A 11 10.524 -4.782 -10.314 1.00 0.00 C ATOM 153 OG1 THR A 11 10.775 -3.749 -11.248 1.00 0.00 O ATOM 154 CG2 THR A 11 9.937 -5.959 -11.100 1.00 0.00 C ATOM 0 H THR A 11 10.221 -5.191 -7.326 1.00 0.00 H new ATOM 0 HA THR A 11 10.235 -3.459 -8.708 1.00 0.00 H new ATOM 0 HB THR A 11 11.441 -5.116 -9.829 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.937 -2.909 -10.771 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.610 -6.223 -11.916 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.817 -6.816 -10.437 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.966 -5.677 -11.507 1.00 0.00 H new ATOM 162 N LYS A 12 8.200 -3.097 -10.672 1.00 0.00 N ATOM 163 CA LYS A 12 7.069 -2.283 -11.069 1.00 0.00 C ATOM 164 C LYS A 12 5.872 -3.160 -11.408 1.00 0.00 C ATOM 165 O LYS A 12 5.774 -3.738 -12.490 1.00 0.00 O ATOM 166 CB LYS A 12 7.463 -1.334 -12.200 1.00 0.00 C ATOM 167 CG LYS A 12 6.442 -0.188 -12.323 1.00 0.00 C ATOM 168 CD LYS A 12 6.932 0.954 -13.228 1.00 0.00 C ATOM 169 CE LYS A 12 8.347 1.445 -12.880 1.00 0.00 C ATOM 170 NZ LYS A 12 8.511 1.728 -11.442 1.00 0.00 N ATOM 0 H LYS A 12 8.906 -3.198 -11.402 1.00 0.00 H new ATOM 0 HA LYS A 12 6.763 -1.655 -10.232 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.456 -0.926 -12.011 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.518 -1.882 -13.140 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.506 -0.583 -12.719 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.227 0.208 -11.331 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.917 0.618 -14.265 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.237 1.790 -13.154 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.074 0.692 -13.184 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.565 2.347 -13.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.521 1.706 -11.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.123 2.669 -11.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.005 1.009 -10.887 1.00 0.00 H new ATOM 184 N CYS A 13 4.966 -3.235 -10.443 1.00 0.00 N ATOM 185 CA CYS A 13 3.698 -3.924 -10.516 1.00 0.00 C ATOM 186 C CYS A 13 2.688 -3.068 -11.295 1.00 0.00 C ATOM 187 O CYS A 13 2.985 -1.950 -11.714 1.00 0.00 O ATOM 188 CB CYS A 13 3.291 -4.116 -9.081 1.00 0.00 C ATOM 189 SG CYS A 13 1.842 -5.117 -8.711 1.00 0.00 S ATOM 0 H CYS A 13 5.111 -2.788 -9.538 1.00 0.00 H new ATOM 0 HA CYS A 13 3.751 -4.878 -11.040 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.138 -4.556 -8.555 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.127 -3.128 -8.651 1.00 0.00 H new ATOM 194 N ALA A 14 1.484 -3.598 -11.486 1.00 0.00 N ATOM 195 CA ALA A 14 0.294 -2.931 -11.978 1.00 0.00 C ATOM 196 C ALA A 14 -0.826 -3.787 -11.404 1.00 0.00 C ATOM 197 O ALA A 14 -0.681 -5.007 -11.451 1.00 0.00 O ATOM 198 CB ALA A 14 0.247 -2.938 -13.508 1.00 0.00 C ATOM 0 H ALA A 14 1.307 -4.582 -11.284 1.00 0.00 H new ATOM 0 HA ALA A 14 0.239 -1.882 -11.689 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.656 -2.431 -13.847 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.122 -2.421 -13.901 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.242 -3.967 -13.867 1.00 0.00 H new ATOM 204 N SER A 15 -1.870 -3.184 -10.827 1.00 0.00 N ATOM 205 CA SER A 15 -3.017 -3.822 -10.178 1.00 0.00 C ATOM 206 C SER A 15 -3.605 -2.812 -9.192 1.00 0.00 C ATOM 207 O SER A 15 -4.676 -2.263 -9.430 1.00 0.00 O ATOM 208 CB SER A 15 -2.682 -5.156 -9.476 1.00 0.00 C ATOM 209 OG SER A 15 -2.703 -6.246 -10.375 1.00 0.00 O ATOM 0 H SER A 15 -1.940 -2.167 -10.800 1.00 0.00 H new ATOM 0 HA SER A 15 -3.739 -4.095 -10.948 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.697 -5.086 -9.014 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.398 -5.334 -8.674 1.00 0.00 H new ATOM 0 HG SER A 15 -2.053 -6.091 -11.092 1.00 0.00 H new ATOM 215 N CYS A 16 -2.879 -2.494 -8.113 1.00 0.00 N ATOM 216 CA CYS A 16 -3.288 -1.448 -7.179 1.00 0.00 C ATOM 217 C CYS A 16 -3.004 -0.051 -7.761 1.00 0.00 C ATOM 218 O CYS A 16 -2.574 0.837 -7.039 1.00 0.00 O ATOM 219 CB CYS A 16 -2.620 -1.635 -5.828 1.00 0.00 C ATOM 220 SG CYS A 16 -0.825 -1.429 -5.792 1.00 0.00 S ATOM 0 H CYS A 16 -2.001 -2.952 -7.868 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.364 -1.529 -7.027 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.061 -0.926 -5.127 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.858 -2.634 -5.463 1.00 0.00 H new ATOM 225 N VAL A 17 -3.240 0.181 -9.057 1.00 0.00 N ATOM 226 CA VAL A 17 -3.047 1.499 -9.651 1.00 0.00 C ATOM 227 C VAL A 17 -4.420 2.061 -10.007 1.00 0.00 C ATOM 228 O VAL A 17 -4.961 2.923 -9.318 1.00 0.00 O ATOM 229 CB VAL A 17 -2.069 1.438 -10.836 1.00 0.00 C ATOM 230 CG1 VAL A 17 -1.827 2.823 -11.454 1.00 0.00 C ATOM 231 CG2 VAL A 17 -0.725 0.844 -10.402 1.00 0.00 C ATOM 0 H VAL A 17 -3.565 -0.531 -9.711 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.577 2.181 -8.943 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.530 0.798 -11.589 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.130 2.733 -12.287 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.772 3.231 -11.813 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.407 3.489 -10.700 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.049 0.811 -11.256 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.289 1.464 -9.619 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.879 -0.166 -10.022 1.00 0.00 H new ATOM 241 N GLU A 18 -5.021 1.527 -11.065 1.00 0.00 N ATOM 242 CA GLU A 18 -6.213 2.050 -11.706 1.00 0.00 C ATOM 243 C GLU A 18 -7.505 1.659 -10.981 1.00 0.00 C ATOM 244 O GLU A 18 -8.503 1.325 -11.615 1.00 0.00 O ATOM 245 CB GLU A 18 -6.190 1.618 -13.177 1.00 0.00 C ATOM 246 CG GLU A 18 -6.149 0.091 -13.347 1.00 0.00 C ATOM 247 CD GLU A 18 -4.740 -0.492 -13.409 1.00 0.00 C ATOM 248 OE1 GLU A 18 -4.181 -0.724 -12.312 1.00 0.00 O ATOM 249 OE2 GLU A 18 -4.241 -0.666 -14.539 1.00 0.00 O ATOM 0 H GLU A 18 -4.672 0.681 -11.516 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.205 3.139 -11.652 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.073 2.012 -13.681 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.321 2.057 -13.667 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.685 -0.371 -12.518 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.682 -0.177 -14.260 1.00 0.00 H new ATOM 256 N VAL A 19 -7.490 1.711 -9.648 1.00 0.00 N ATOM 257 CA VAL A 19 -8.607 1.267 -8.824 1.00 0.00 C ATOM 258 C VAL A 19 -8.918 2.219 -7.668 1.00 0.00 C ATOM 259 O VAL A 19 -10.086 2.362 -7.309 1.00 0.00 O ATOM 260 CB VAL A 19 -8.378 -0.188 -8.371 1.00 0.00 C ATOM 261 CG1 VAL A 19 -7.238 -0.330 -7.353 1.00 0.00 C ATOM 262 CG2 VAL A 19 -9.675 -0.777 -7.804 1.00 0.00 C ATOM 0 H VAL A 19 -6.698 2.064 -9.111 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.508 1.289 -9.437 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.076 -0.748 -9.256 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.128 -1.378 -7.074 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.308 0.028 -7.796 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.467 0.259 -6.465 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.500 -1.805 -7.488 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.000 -0.185 -6.949 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -10.448 -0.760 -8.572 1.00 0.00 H new ATOM 272 N CYS A 20 -7.912 2.851 -7.048 1.00 0.00 N ATOM 273 CA CYS A 20 -8.175 3.604 -5.829 1.00 0.00 C ATOM 274 C CYS A 20 -9.088 4.810 -6.114 1.00 0.00 C ATOM 275 O CYS A 20 -8.790 5.609 -7.004 1.00 0.00 O ATOM 276 CB CYS A 20 -6.904 4.037 -5.152 1.00 0.00 C ATOM 277 SG CYS A 20 -7.100 4.949 -3.593 1.00 0.00 S ATOM 0 H CYS A 20 -6.942 2.854 -7.362 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.695 2.937 -5.141 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.300 3.151 -4.958 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.341 4.661 -5.846 1.00 0.00 H new ATOM 282 N PRO A 21 -10.192 4.960 -5.361 1.00 0.00 N ATOM 283 CA PRO A 21 -11.115 6.080 -5.450 1.00 0.00 C ATOM 284 C PRO A 21 -10.436 7.453 -5.481 1.00 0.00 C ATOM 285 O PRO A 21 -10.942 8.366 -6.128 1.00 0.00 O ATOM 286 CB PRO A 21 -12.015 5.963 -4.213 1.00 0.00 C ATOM 287 CG PRO A 21 -12.013 4.471 -3.898 1.00 0.00 C ATOM 288 CD PRO A 21 -10.622 4.026 -4.338 1.00 0.00 C ATOM 0 HA PRO A 21 -11.661 6.025 -6.392 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -11.626 6.548 -3.379 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.022 6.327 -4.416 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.180 4.283 -2.837 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.796 3.943 -4.442 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -9.930 4.028 -3.496 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.646 3.008 -4.728 1.00 0.00 H new ATOM 296 N VAL A 22 -9.337 7.613 -4.734 1.00 0.00 N ATOM 297 CA VAL A 22 -8.702 8.903 -4.491 1.00 0.00 C ATOM 298 C VAL A 22 -7.192 8.837 -4.755 1.00 0.00 C ATOM 299 O VAL A 22 -6.408 9.376 -3.978 1.00 0.00 O ATOM 300 CB VAL A 22 -9.048 9.396 -3.069 1.00 0.00 C ATOM 301 CG1 VAL A 22 -10.531 9.777 -2.969 1.00 0.00 C ATOM 302 CG2 VAL A 22 -8.715 8.360 -1.983 1.00 0.00 C ATOM 0 H VAL A 22 -8.861 6.835 -4.277 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.094 9.638 -5.194 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.428 10.275 -2.893 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.751 10.121 -1.958 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.751 10.574 -3.680 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.146 8.907 -3.198 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.979 8.761 -1.004 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.281 7.447 -2.166 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.648 8.137 -2.008 1.00 0.00 H new ATOM 312 N ASP A 23 -6.797 8.218 -5.876 1.00 0.00 N ATOM 313 CA ASP A 23 -5.411 8.176 -6.342 1.00 0.00 C ATOM 314 C ASP A 23 -4.505 7.596 -5.247 1.00 0.00 C ATOM 315 O ASP A 23 -4.659 6.431 -4.918 1.00 0.00 O ATOM 316 CB ASP A 23 -4.996 9.556 -6.874 1.00 0.00 C ATOM 317 CG ASP A 23 -3.580 9.545 -7.424 1.00 0.00 C ATOM 318 OD1 ASP A 23 -3.416 9.133 -8.590 1.00 0.00 O ATOM 319 OD2 ASP A 23 -2.689 9.937 -6.639 1.00 0.00 O ATOM 0 H ASP A 23 -7.444 7.726 -6.492 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.303 7.498 -7.189 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.688 9.867 -7.657 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.069 10.292 -6.073 1.00 0.00 H new ATOM 324 N CYS A 24 -3.557 8.339 -4.671 1.00 0.00 N ATOM 325 CA CYS A 24 -2.791 7.963 -3.477 1.00 0.00 C ATOM 326 C CYS A 24 -1.789 6.810 -3.634 1.00 0.00 C ATOM 327 O CYS A 24 -0.885 6.692 -2.808 1.00 0.00 O ATOM 328 CB CYS A 24 -3.685 7.765 -2.243 1.00 0.00 C ATOM 329 SG CYS A 24 -4.076 6.025 -1.927 1.00 0.00 S ATOM 0 H CYS A 24 -3.291 9.254 -5.036 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.159 8.837 -3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.187 8.185 -1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.612 8.321 -2.379 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.159 5.700 -2.569 1.00 0.00 H new ATOM 335 N ILE A 25 -1.935 5.970 -4.664 1.00 0.00 N ATOM 336 CA ILE A 25 -0.983 4.930 -5.035 1.00 0.00 C ATOM 337 C ILE A 25 0.159 5.540 -5.862 1.00 0.00 C ATOM 338 O ILE A 25 -0.010 5.849 -7.038 1.00 0.00 O ATOM 339 CB ILE A 25 -1.699 3.726 -5.700 1.00 0.00 C ATOM 340 CG1 ILE A 25 -2.987 4.020 -6.493 1.00 0.00 C ATOM 341 CG2 ILE A 25 -2.092 2.761 -4.573 1.00 0.00 C ATOM 342 CD1 ILE A 25 -2.808 4.986 -7.669 1.00 0.00 C ATOM 0 H ILE A 25 -2.748 6.000 -5.280 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.518 4.512 -4.142 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.988 3.344 -6.432 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.388 3.079 -6.871 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.731 4.433 -5.812 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.601 1.895 -4.996 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.196 2.433 -4.046 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.758 3.268 -3.875 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.766 5.133 -8.168 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.440 5.943 -7.301 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.091 4.569 -8.376 1.00 0.00 H new ATOM 354 N HIS A 26 1.330 5.739 -5.245 1.00 0.00 N ATOM 355 CA HIS A 26 2.442 6.495 -5.804 1.00 0.00 C ATOM 356 C HIS A 26 3.680 5.630 -5.984 1.00 0.00 C ATOM 357 O HIS A 26 3.995 4.851 -5.097 1.00 0.00 O ATOM 358 CB HIS A 26 2.798 7.598 -4.812 1.00 0.00 C ATOM 359 CG HIS A 26 1.706 8.628 -4.683 1.00 0.00 C ATOM 360 ND1 HIS A 26 1.155 9.364 -5.709 1.00 0.00 N ATOM 361 CD2 HIS A 26 1.019 8.939 -3.543 1.00 0.00 C ATOM 362 CE1 HIS A 26 0.182 10.129 -5.185 1.00 0.00 C ATOM 363 NE2 HIS A 26 0.073 9.917 -3.863 1.00 0.00 N ATOM 0 H HIS A 26 1.529 5.365 -4.317 1.00 0.00 H new ATOM 0 HA HIS A 26 2.141 6.883 -6.777 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.994 7.155 -3.835 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.719 8.086 -5.131 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.179 8.505 -2.567 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.428 10.819 -5.749 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.572 10.378 -3.221 1.00 0.00 H new ATOM 371 N GLU A 27 4.461 5.812 -7.048 1.00 0.00 N ATOM 372 CA GLU A 27 5.764 5.157 -7.135 1.00 0.00 C ATOM 373 C GLU A 27 6.754 5.878 -6.227 1.00 0.00 C ATOM 374 O GLU A 27 7.586 6.671 -6.660 1.00 0.00 O ATOM 375 CB GLU A 27 6.268 5.102 -8.564 1.00 0.00 C ATOM 376 CG GLU A 27 5.371 4.190 -9.397 1.00 0.00 C ATOM 377 CD GLU A 27 5.835 4.091 -10.838 1.00 0.00 C ATOM 378 OE1 GLU A 27 7.048 3.857 -11.031 1.00 0.00 O ATOM 379 OE2 GLU A 27 4.964 4.193 -11.726 1.00 0.00 O ATOM 0 H GLU A 27 4.220 6.397 -7.848 1.00 0.00 H new ATOM 0 HA GLU A 27 5.659 4.125 -6.800 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.281 6.104 -8.993 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.294 4.734 -8.583 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.355 3.195 -8.953 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.349 4.567 -9.371 1.00 0.00 H new ATOM 386 N GLY A 28 6.619 5.583 -4.944 1.00 0.00 N ATOM 387 CA GLY A 28 7.521 6.024 -3.900 1.00 0.00 C ATOM 388 C GLY A 28 8.897 5.402 -4.114 1.00 0.00 C ATOM 389 O GLY A 28 9.916 6.076 -3.972 1.00 0.00 O ATOM 0 H GLY A 28 5.852 5.011 -4.592 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.597 7.111 -3.907 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.130 5.739 -2.923 1.00 0.00 H new ATOM 393 N GLU A 29 8.908 4.110 -4.452 1.00 0.00 N ATOM 394 CA GLU A 29 10.104 3.360 -4.786 1.00 0.00 C ATOM 395 C GLU A 29 9.989 3.048 -6.281 1.00 0.00 C ATOM 396 O GLU A 29 9.830 3.957 -7.091 1.00 0.00 O ATOM 397 CB GLU A 29 10.159 2.109 -3.889 1.00 0.00 C ATOM 398 CG GLU A 29 10.301 2.448 -2.398 1.00 0.00 C ATOM 399 CD GLU A 29 10.086 1.231 -1.503 1.00 0.00 C ATOM 400 OE1 GLU A 29 9.741 0.155 -2.047 1.00 0.00 O ATOM 401 OE2 GLU A 29 10.167 1.423 -0.270 1.00 0.00 O ATOM 0 H GLU A 29 8.058 3.549 -4.500 1.00 0.00 H new ATOM 0 HA GLU A 29 11.035 3.898 -4.610 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.253 1.521 -4.038 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.998 1.485 -4.196 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.293 2.860 -2.215 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.581 3.222 -2.134 1.00 0.00 H new ATOM 408 N ASP A 30 9.990 1.762 -6.636 1.00 0.00 N ATOM 409 CA ASP A 30 9.725 1.275 -7.985 1.00 0.00 C ATOM 410 C ASP A 30 8.286 0.745 -8.109 1.00 0.00 C ATOM 411 O ASP A 30 7.824 0.435 -9.208 1.00 0.00 O ATOM 412 CB ASP A 30 10.732 0.157 -8.282 1.00 0.00 C ATOM 413 CG ASP A 30 10.736 -0.235 -9.751 1.00 0.00 C ATOM 414 OD1 ASP A 30 10.678 0.691 -10.592 1.00 0.00 O ATOM 415 OD2 ASP A 30 10.789 -1.453 -10.014 1.00 0.00 O ATOM 0 H ASP A 30 10.181 1.012 -5.972 1.00 0.00 H new ATOM 0 HA ASP A 30 9.832 2.089 -8.702 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.731 0.483 -7.992 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.493 -0.716 -7.675 1.00 0.00 H new ATOM 420 N GLN A 31 7.599 0.643 -6.968 1.00 0.00 N ATOM 421 CA GLN A 31 6.324 -0.012 -6.738 1.00 0.00 C ATOM 422 C GLN A 31 5.391 0.974 -6.032 1.00 0.00 C ATOM 423 O GLN A 31 5.855 1.978 -5.486 1.00 0.00 O ATOM 424 CB GLN A 31 6.582 -1.289 -5.917 1.00 0.00 C ATOM 425 CG GLN A 31 7.434 -1.072 -4.667 1.00 0.00 C ATOM 426 CD GLN A 31 6.569 -0.707 -3.470 1.00 0.00 C ATOM 427 OE1 GLN A 31 5.356 -0.554 -3.557 1.00 0.00 O ATOM 428 NE2 GLN A 31 7.166 -0.584 -2.309 1.00 0.00 N ATOM 0 H GLN A 31 7.961 1.057 -6.109 1.00 0.00 H new ATOM 0 HA GLN A 31 5.839 -0.308 -7.668 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.624 -1.715 -5.620 1.00 0.00 H new ATOM 0 HB3 GLN A 31 7.074 -2.024 -6.555 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.000 -1.977 -4.448 1.00 0.00 H new ATOM 0 HG3 GLN A 31 8.159 -0.279 -4.851 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.176 -0.712 -2.239 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.621 -0.361 -1.476 1.00 0.00 H new ATOM 437 N TYR A 32 4.086 0.696 -6.071 1.00 0.00 N ATOM 438 CA TYR A 32 3.057 1.630 -5.645 1.00 0.00 C ATOM 439 C TYR A 32 2.882 1.646 -4.123 1.00 0.00 C ATOM 440 O TYR A 32 2.549 0.637 -3.511 1.00 0.00 O ATOM 441 CB TYR A 32 1.754 1.340 -6.393 1.00 0.00 C ATOM 442 CG TYR A 32 1.887 1.599 -7.880 1.00 0.00 C ATOM 443 CD1 TYR A 32 1.736 2.907 -8.378 1.00 0.00 C ATOM 444 CD2 TYR A 32 2.384 0.588 -8.724 1.00 0.00 C ATOM 445 CE1 TYR A 32 2.068 3.200 -9.713 1.00 0.00 C ATOM 446 CE2 TYR A 32 2.781 0.901 -10.033 1.00 0.00 C ATOM 447 CZ TYR A 32 2.618 2.201 -10.533 1.00 0.00 C ATOM 448 OH TYR A 32 3.009 2.478 -11.806 1.00 0.00 O ATOM 0 H TYR A 32 3.716 -0.195 -6.404 1.00 0.00 H new ATOM 0 HA TYR A 32 3.374 2.640 -5.905 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.465 0.302 -6.230 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.956 1.961 -5.986 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.364 3.689 -7.732 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.460 -0.428 -8.364 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.900 4.192 -10.107 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.215 0.136 -10.659 1.00 0.00 H new ATOM 0 HH TYR A 32 3.456 3.350 -11.828 1.00 0.00 H new ATOM 458 N TYR A 33 3.081 2.828 -3.543 1.00 0.00 N ATOM 459 CA TYR A 33 3.038 3.183 -2.140 1.00 0.00 C ATOM 460 C TYR A 33 1.699 3.864 -1.910 1.00 0.00 C ATOM 461 O TYR A 33 1.408 4.841 -2.592 1.00 0.00 O ATOM 462 CB TYR A 33 4.167 4.189 -1.858 1.00 0.00 C ATOM 463 CG TYR A 33 5.254 3.666 -0.958 1.00 0.00 C ATOM 464 CD1 TYR A 33 6.044 2.585 -1.372 1.00 0.00 C ATOM 465 CD2 TYR A 33 5.479 4.260 0.293 1.00 0.00 C ATOM 466 CE1 TYR A 33 7.066 2.118 -0.533 1.00 0.00 C ATOM 467 CE2 TYR A 33 6.467 3.748 1.151 1.00 0.00 C ATOM 468 CZ TYR A 33 7.309 2.720 0.707 1.00 0.00 C ATOM 469 OH TYR A 33 8.406 2.378 1.438 1.00 0.00 O ATOM 0 H TYR A 33 3.300 3.644 -4.114 1.00 0.00 H new ATOM 0 HA TYR A 33 3.157 2.312 -1.495 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.611 4.493 -2.806 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.737 5.083 -1.406 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.867 2.116 -2.329 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.891 5.113 0.597 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.674 1.283 -0.848 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.577 4.146 2.149 1.00 0.00 H new ATOM 0 HH TYR A 33 8.929 1.709 0.949 1.00 0.00 H new ATOM 479 N ILE A 34 0.892 3.371 -0.976 1.00 0.00 N ATOM 480 CA ILE A 34 -0.405 3.933 -0.666 1.00 0.00 C ATOM 481 C ILE A 34 -0.226 5.001 0.413 1.00 0.00 C ATOM 482 O ILE A 34 0.310 4.673 1.470 1.00 0.00 O ATOM 483 CB ILE A 34 -1.328 2.801 -0.159 1.00 0.00 C ATOM 484 CG1 ILE A 34 -1.734 1.856 -1.305 1.00 0.00 C ATOM 485 CG2 ILE A 34 -2.566 3.391 0.531 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.305 0.523 -0.816 1.00 0.00 C ATOM 0 H ILE A 34 1.130 2.558 -0.408 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.854 4.388 -1.549 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.773 2.212 0.571 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.475 2.353 -1.931 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.864 1.662 -1.933 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.207 2.582 0.883 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.254 4.001 1.378 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.118 4.009 -0.178 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.571 -0.095 -1.673 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.558 0.006 -0.214 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.194 0.707 -0.212 1.00 0.00 H new ATOM 498 N ASP A 35 -0.683 6.245 0.211 1.00 0.00 N ATOM 499 CA ASP A 35 -0.715 7.172 1.345 1.00 0.00 C ATOM 500 C ASP A 35 -1.811 6.711 2.318 1.00 0.00 C ATOM 501 O ASP A 35 -2.991 6.800 1.966 1.00 0.00 O ATOM 502 CB ASP A 35 -1.002 8.631 0.960 1.00 0.00 C ATOM 503 CG ASP A 35 -0.698 9.548 2.139 1.00 0.00 C ATOM 504 OD1 ASP A 35 -0.893 9.128 3.297 1.00 0.00 O ATOM 505 OD2 ASP A 35 -0.201 10.678 1.951 1.00 0.00 O ATOM 0 H ASP A 35 -1.018 6.617 -0.678 1.00 0.00 H new ATOM 0 HA ASP A 35 0.280 7.153 1.789 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.395 8.916 0.101 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.045 8.739 0.663 1.00 0.00 H new ATOM 510 N PRO A 36 -1.485 6.258 3.539 1.00 0.00 N ATOM 511 CA PRO A 36 -2.499 5.851 4.483 1.00 0.00 C ATOM 512 C PRO A 36 -3.413 7.021 4.842 1.00 0.00 C ATOM 513 O PRO A 36 -4.584 6.828 5.142 1.00 0.00 O ATOM 514 CB PRO A 36 -1.744 5.353 5.715 1.00 0.00 C ATOM 515 CG PRO A 36 -0.418 6.107 5.657 1.00 0.00 C ATOM 516 CD PRO A 36 -0.172 6.191 4.155 1.00 0.00 C ATOM 0 HA PRO A 36 -3.141 5.075 4.067 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.289 5.571 6.634 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.593 4.274 5.683 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.488 7.093 6.116 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.379 5.572 6.173 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.422 7.070 3.905 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.382 5.321 3.801 1.00 0.00 H new ATOM 524 N ASP A 37 -2.879 8.238 4.846 1.00 0.00 N ATOM 525 CA ASP A 37 -3.602 9.398 5.323 1.00 0.00 C ATOM 526 C ASP A 37 -4.568 9.903 4.248 1.00 0.00 C ATOM 527 O ASP A 37 -5.535 10.586 4.581 1.00 0.00 O ATOM 528 CB ASP A 37 -2.600 10.449 5.819 1.00 0.00 C ATOM 529 CG ASP A 37 -1.663 9.831 6.848 1.00 0.00 C ATOM 530 OD1 ASP A 37 -2.166 9.356 7.887 1.00 0.00 O ATOM 531 OD2 ASP A 37 -0.442 9.750 6.576 1.00 0.00 O ATOM 0 H ASP A 37 -1.935 8.441 4.518 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.230 9.141 6.176 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.025 10.840 4.980 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.133 11.292 6.260 1.00 0.00 H new ATOM 536 N VAL A 38 -4.336 9.560 2.971 1.00 0.00 N ATOM 537 CA VAL A 38 -5.309 9.816 1.912 1.00 0.00 C ATOM 538 C VAL A 38 -6.297 8.645 1.787 1.00 0.00 C ATOM 539 O VAL A 38 -7.477 8.876 1.527 1.00 0.00 O ATOM 540 CB VAL A 38 -4.597 10.150 0.588 1.00 0.00 C ATOM 541 CG1 VAL A 38 -5.601 10.446 -0.533 1.00 0.00 C ATOM 542 CG2 VAL A 38 -3.688 11.376 0.757 1.00 0.00 C ATOM 0 H VAL A 38 -3.481 9.105 2.653 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.900 10.693 2.175 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.004 9.276 0.318 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.062 10.677 -1.452 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.235 9.574 -0.694 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.220 11.297 -0.251 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.194 11.596 -0.189 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.287 12.234 1.061 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.937 11.170 1.519 1.00 0.00 H new ATOM 552 N CYS A 39 -5.842 7.396 1.953 1.00 0.00 N ATOM 553 CA CYS A 39 -6.735 6.237 1.930 1.00 0.00 C ATOM 554 C CYS A 39 -7.800 6.332 3.039 1.00 0.00 C ATOM 555 O CYS A 39 -7.558 6.893 4.105 1.00 0.00 O ATOM 556 CB CYS A 39 -5.925 4.973 2.061 1.00 0.00 C ATOM 557 SG CYS A 39 -6.881 3.446 2.226 1.00 0.00 S ATOM 0 H CYS A 39 -4.860 7.166 2.105 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.264 6.220 0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.280 4.884 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.274 5.068 2.930 1.00 0.00 H new ATOM 562 N ILE A 40 -8.992 5.786 2.774 1.00 0.00 N ATOM 563 CA ILE A 40 -10.154 5.827 3.659 1.00 0.00 C ATOM 564 C ILE A 40 -10.645 4.406 3.992 1.00 0.00 C ATOM 565 O ILE A 40 -11.848 4.165 4.059 1.00 0.00 O ATOM 566 CB ILE A 40 -11.244 6.708 3.009 1.00 0.00 C ATOM 567 CG1 ILE A 40 -11.553 6.242 1.573 1.00 0.00 C ATOM 568 CG2 ILE A 40 -10.807 8.181 3.014 1.00 0.00 C ATOM 569 CD1 ILE A 40 -12.857 6.831 1.027 1.00 0.00 C ATOM 0 H ILE A 40 -9.177 5.286 1.905 1.00 0.00 H new ATOM 0 HA ILE A 40 -9.884 6.276 4.615 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.157 6.609 3.596 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -10.729 6.526 0.918 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -11.615 5.154 1.554 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -11.583 8.792 2.553 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -10.648 8.510 4.041 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.880 8.287 2.451 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -13.023 6.468 0.013 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -13.688 6.526 1.662 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -12.789 7.919 1.017 1.00 0.00 H new ATOM 581 N ASP A 41 -9.709 3.466 4.186 1.00 0.00 N ATOM 582 CA ASP A 41 -9.949 2.051 4.514 1.00 0.00 C ATOM 583 C ASP A 41 -11.023 1.411 3.620 1.00 0.00 C ATOM 584 O ASP A 41 -11.842 0.619 4.085 1.00 0.00 O ATOM 585 CB ASP A 41 -10.271 1.853 6.010 1.00 0.00 C ATOM 586 CG ASP A 41 -9.097 2.120 6.929 1.00 0.00 C ATOM 587 OD1 ASP A 41 -8.196 1.261 7.108 1.00 0.00 O ATOM 588 OD2 ASP A 41 -9.000 3.239 7.460 1.00 0.00 O ATOM 0 H ASP A 41 -8.714 3.681 4.115 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.015 1.529 4.307 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.093 2.513 6.285 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.617 0.831 6.165 1.00 0.00 H new ATOM 593 N CYS A 42 -11.024 1.740 2.326 1.00 0.00 N ATOM 594 CA CYS A 42 -12.022 1.214 1.404 1.00 0.00 C ATOM 595 C CYS A 42 -11.748 -0.253 1.042 1.00 0.00 C ATOM 596 O CYS A 42 -10.618 -0.730 1.131 1.00 0.00 O ATOM 597 CB CYS A 42 -12.110 2.069 0.169 1.00 0.00 C ATOM 598 SG CYS A 42 -11.118 1.500 -1.228 1.00 0.00 S ATOM 0 H CYS A 42 -10.344 2.368 1.897 1.00 0.00 H new ATOM 0 HA CYS A 42 -12.986 1.245 1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.153 2.122 -0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -11.802 3.083 0.425 1.00 0.00 H new ATOM 603 N GLY A 43 -12.778 -0.964 0.577 1.00 0.00 N ATOM 604 CA GLY A 43 -12.655 -2.349 0.143 1.00 0.00 C ATOM 605 C GLY A 43 -12.182 -2.439 -1.308 1.00 0.00 C ATOM 606 O GLY A 43 -12.905 -2.950 -2.161 1.00 0.00 O ATOM 0 H GLY A 43 -13.723 -0.589 0.492 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.952 -2.873 0.790 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -13.617 -2.851 0.245 1.00 0.00 H new ATOM 610 N ALA A 44 -10.967 -1.965 -1.593 1.00 0.00 N ATOM 611 CA ALA A 44 -10.313 -2.100 -2.892 1.00 0.00 C ATOM 612 C ALA A 44 -8.809 -1.950 -2.687 1.00 0.00 C ATOM 613 O ALA A 44 -8.394 -1.674 -1.565 1.00 0.00 O ATOM 614 CB ALA A 44 -10.862 -1.075 -3.890 1.00 0.00 C ATOM 0 H ALA A 44 -10.399 -1.465 -0.909 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.519 -3.082 -3.318 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.359 -1.196 -4.849 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -11.933 -1.231 -4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -10.685 -0.068 -3.512 1.00 0.00 H new ATOM 620 N CYS A 45 -8.019 -2.159 -3.749 1.00 0.00 N ATOM 621 CA CYS A 45 -6.558 -2.277 -3.762 1.00 0.00 C ATOM 622 C CYS A 45 -6.085 -3.537 -3.023 1.00 0.00 C ATOM 623 O CYS A 45 -5.456 -4.402 -3.633 1.00 0.00 O ATOM 624 CB CYS A 45 -5.822 -1.003 -3.404 1.00 0.00 C ATOM 625 SG CYS A 45 -5.620 -0.596 -1.657 1.00 0.00 S ATOM 0 H CYS A 45 -8.413 -2.256 -4.685 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.268 -2.422 -4.803 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.829 -1.056 -3.850 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.342 -0.173 -3.881 1.00 0.00 H new ATOM 630 N GLU A 46 -6.456 -3.701 -1.751 1.00 0.00 N ATOM 631 CA GLU A 46 -6.115 -4.871 -0.945 1.00 0.00 C ATOM 632 C GLU A 46 -6.405 -6.178 -1.693 1.00 0.00 C ATOM 633 O GLU A 46 -5.486 -6.903 -2.075 1.00 0.00 O ATOM 634 CB GLU A 46 -6.818 -4.782 0.417 1.00 0.00 C ATOM 635 CG GLU A 46 -6.506 -5.994 1.311 1.00 0.00 C ATOM 636 CD GLU A 46 -7.763 -6.796 1.620 1.00 0.00 C ATOM 637 OE1 GLU A 46 -8.189 -7.549 0.720 1.00 0.00 O ATOM 638 OE2 GLU A 46 -8.302 -6.603 2.731 1.00 0.00 O ATOM 0 H GLU A 46 -7.012 -3.011 -1.245 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.041 -4.879 -0.759 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.509 -3.869 0.925 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.895 -4.713 0.264 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.777 -6.635 0.816 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.052 -5.654 2.242 1.00 0.00 H new ATOM 645 N ALA A 47 -7.684 -6.448 -1.952 1.00 0.00 N ATOM 646 CA ALA A 47 -8.123 -7.659 -2.632 1.00 0.00 C ATOM 647 C ALA A 47 -7.624 -7.725 -4.080 1.00 0.00 C ATOM 648 O ALA A 47 -7.655 -8.787 -4.696 1.00 0.00 O ATOM 649 CB ALA A 47 -9.651 -7.724 -2.588 1.00 0.00 C ATOM 0 H ALA A 47 -8.449 -5.825 -1.692 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.695 -8.518 -2.115 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.991 -8.627 -3.094 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -9.985 -7.742 -1.550 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -10.067 -6.849 -3.088 1.00 0.00 H new ATOM 655 N VAL A 48 -7.206 -6.588 -4.640 1.00 0.00 N ATOM 656 CA VAL A 48 -6.722 -6.497 -6.003 1.00 0.00 C ATOM 657 C VAL A 48 -5.261 -6.960 -6.059 1.00 0.00 C ATOM 658 O VAL A 48 -4.880 -7.586 -7.045 1.00 0.00 O ATOM 659 CB VAL A 48 -6.964 -5.065 -6.507 1.00 0.00 C ATOM 660 CG1 VAL A 48 -6.254 -4.708 -7.810 1.00 0.00 C ATOM 661 CG2 VAL A 48 -8.464 -4.817 -6.698 1.00 0.00 C ATOM 0 H VAL A 48 -7.197 -5.696 -4.145 1.00 0.00 H new ATOM 0 HA VAL A 48 -7.262 -7.161 -6.678 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.540 -4.427 -5.732 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.488 -3.678 -8.081 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.177 -4.813 -7.678 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.590 -5.377 -8.602 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.622 -3.799 -7.055 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -8.859 -5.523 -7.428 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -8.979 -4.952 -5.747 1.00 0.00 H new ATOM 671 N CYS A 49 -4.443 -6.692 -5.030 1.00 0.00 N ATOM 672 CA CYS A 49 -3.089 -7.243 -4.981 1.00 0.00 C ATOM 673 C CYS A 49 -3.198 -8.778 -4.973 1.00 0.00 C ATOM 674 O CYS A 49 -3.688 -9.338 -3.991 1.00 0.00 O ATOM 675 CB CYS A 49 -2.335 -6.747 -3.763 1.00 0.00 C ATOM 676 SG CYS A 49 -0.567 -7.067 -3.738 1.00 0.00 S ATOM 0 H CYS A 49 -4.694 -6.106 -4.234 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.527 -6.912 -5.854 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.489 -5.671 -3.679 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.778 -7.202 -2.877 1.00 0.00 H new ATOM 681 N PRO A 50 -2.738 -9.496 -6.015 1.00 0.00 N ATOM 682 CA PRO A 50 -2.941 -10.940 -6.119 1.00 0.00 C ATOM 683 C PRO A 50 -2.183 -11.732 -5.044 1.00 0.00 C ATOM 684 O PRO A 50 -2.285 -12.955 -4.995 1.00 0.00 O ATOM 685 CB PRO A 50 -2.490 -11.323 -7.534 1.00 0.00 C ATOM 686 CG PRO A 50 -1.528 -10.208 -7.947 1.00 0.00 C ATOM 687 CD PRO A 50 -2.000 -8.985 -7.160 1.00 0.00 C ATOM 0 HA PRO A 50 -3.988 -11.191 -5.948 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.997 -12.295 -7.544 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.338 -11.388 -8.216 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.497 -10.463 -7.703 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.567 -10.028 -9.021 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.153 -8.379 -6.838 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.632 -8.346 -7.777 1.00 0.00 H new ATOM 695 N VAL A 51 -1.412 -11.040 -4.202 1.00 0.00 N ATOM 696 CA VAL A 51 -0.607 -11.589 -3.130 1.00 0.00 C ATOM 697 C VAL A 51 -1.229 -11.228 -1.771 1.00 0.00 C ATOM 698 O VAL A 51 -0.900 -11.854 -0.766 1.00 0.00 O ATOM 699 CB VAL A 51 0.847 -11.074 -3.286 1.00 0.00 C ATOM 700 CG1 VAL A 51 1.140 -10.481 -4.676 1.00 0.00 C ATOM 701 CG2 VAL A 51 1.208 -9.988 -2.271 1.00 0.00 C ATOM 0 H VAL A 51 -1.335 -10.025 -4.261 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.581 -12.678 -3.180 1.00 0.00 H new ATOM 0 HB VAL A 51 1.447 -11.969 -3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.175 -10.140 -4.715 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.980 -11.244 -5.438 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.473 -9.639 -4.860 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.238 -9.668 -2.431 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.540 -9.136 -2.397 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.104 -10.385 -1.261 1.00 0.00 H new ATOM 711 N SER A 52 -2.076 -10.189 -1.724 1.00 0.00 N ATOM 712 CA SER A 52 -2.589 -9.611 -0.491 1.00 0.00 C ATOM 713 C SER A 52 -1.454 -9.252 0.479 1.00 0.00 C ATOM 714 O SER A 52 -1.449 -9.677 1.632 1.00 0.00 O ATOM 715 CB SER A 52 -3.630 -10.553 0.122 1.00 0.00 C ATOM 716 OG SER A 52 -4.596 -10.894 -0.857 1.00 0.00 O ATOM 0 H SER A 52 -2.425 -9.724 -2.562 1.00 0.00 H new ATOM 0 HA SER A 52 -3.088 -8.668 -0.715 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.144 -11.454 0.497 1.00 0.00 H new ATOM 0 HB3 SER A 52 -4.113 -10.073 0.973 1.00 0.00 H new ATOM 0 HG SER A 52 -5.260 -11.498 -0.464 1.00 0.00 H new ATOM 722 N ALA A 53 -0.497 -8.442 0.010 1.00 0.00 N ATOM 723 CA ALA A 53 0.577 -7.884 0.835 1.00 0.00 C ATOM 724 C ALA A 53 0.102 -6.641 1.588 1.00 0.00 C ATOM 725 O ALA A 53 0.768 -6.169 2.511 1.00 0.00 O ATOM 726 CB ALA A 53 1.770 -7.507 -0.047 1.00 0.00 C ATOM 0 H ALA A 53 -0.448 -8.153 -0.967 1.00 0.00 H new ATOM 0 HA ALA A 53 0.873 -8.643 1.559 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.565 -7.093 0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.137 -8.395 -0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.459 -6.764 -0.782 1.00 0.00 H new ATOM 732 N ILE A 54 -1.024 -6.080 1.148 1.00 0.00 N ATOM 733 CA ILE A 54 -1.630 -4.913 1.743 1.00 0.00 C ATOM 734 C ILE A 54 -2.399 -5.371 2.980 1.00 0.00 C ATOM 735 O ILE A 54 -3.193 -6.305 2.894 1.00 0.00 O ATOM 736 CB ILE A 54 -2.545 -4.236 0.710 1.00 0.00 C ATOM 737 CG1 ILE A 54 -1.752 -3.870 -0.557 1.00 0.00 C ATOM 738 CG2 ILE A 54 -3.192 -3.003 1.350 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.590 -3.283 -1.699 1.00 0.00 C ATOM 0 H ILE A 54 -1.544 -6.441 0.348 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.883 -4.178 2.044 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.333 -4.925 0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -0.978 -3.151 -0.288 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.245 -4.764 -0.921 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.843 -2.516 0.624 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.779 -3.308 2.216 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.415 -2.307 1.665 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -1.943 -3.057 -2.547 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.347 -4.005 -2.003 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.076 -2.368 -1.360 1.00 0.00 H new ATOM 751 N TYR A 55 -2.168 -4.723 4.121 1.00 0.00 N ATOM 752 CA TYR A 55 -2.911 -4.941 5.347 1.00 0.00 C ATOM 753 C TYR A 55 -3.266 -3.579 5.907 1.00 0.00 C ATOM 754 O TYR A 55 -2.718 -2.570 5.467 1.00 0.00 O ATOM 755 CB TYR A 55 -2.021 -5.675 6.343 1.00 0.00 C ATOM 756 CG TYR A 55 -1.730 -7.110 5.956 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.788 -8.035 5.878 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.459 -7.458 5.459 1.00 0.00 C ATOM 759 CE1 TYR A 55 -2.582 -9.288 5.276 1.00 0.00 C ATOM 760 CE2 TYR A 55 -0.256 -8.711 4.858 1.00 0.00 C ATOM 761 CZ TYR A 55 -1.324 -9.617 4.750 1.00 0.00 C ATOM 762 OH TYR A 55 -1.157 -10.789 4.079 1.00 0.00 O ATOM 0 H TYR A 55 -1.439 -4.015 4.214 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.808 -5.532 5.162 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.079 -5.136 6.441 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.499 -5.662 7.323 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.758 -7.782 6.281 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.361 -6.760 5.540 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.393 -9.999 5.218 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.720 -8.978 4.479 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.227 -10.627 3.115 1.00 0.00 H new ATOM 772 N HIS A 56 -4.160 -3.536 6.891 1.00 0.00 N ATOM 773 CA HIS A 56 -4.400 -2.292 7.580 1.00 0.00 C ATOM 774 C HIS A 56 -3.141 -1.869 8.322 1.00 0.00 C ATOM 775 O HIS A 56 -2.379 -2.709 8.804 1.00 0.00 O ATOM 776 CB HIS A 56 -5.609 -2.372 8.486 1.00 0.00 C ATOM 777 CG HIS A 56 -6.928 -2.452 7.763 1.00 0.00 C ATOM 778 ND1 HIS A 56 -7.793 -1.418 7.457 1.00 0.00 N ATOM 779 CD2 HIS A 56 -7.532 -3.619 7.393 1.00 0.00 C ATOM 780 CE1 HIS A 56 -8.901 -1.972 6.938 1.00 0.00 C ATOM 781 NE2 HIS A 56 -8.794 -3.309 6.885 1.00 0.00 N ATOM 0 H HIS A 56 -4.712 -4.330 7.216 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.635 -1.522 6.845 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -5.508 -3.246 9.129 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -5.618 -1.497 9.136 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -7.622 -0.422 7.599 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -7.108 -4.608 7.478 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -9.765 -1.415 6.607 1.00 0.00 H new ATOM 789 N GLU A 57 -2.903 -0.563 8.388 1.00 0.00 N ATOM 790 CA GLU A 57 -1.708 -0.010 8.978 1.00 0.00 C ATOM 791 C GLU A 57 -1.442 -0.497 10.396 1.00 0.00 C ATOM 792 O GLU A 57 -0.309 -0.806 10.764 1.00 0.00 O ATOM 793 CB GLU A 57 -1.781 1.506 8.868 1.00 0.00 C ATOM 794 CG GLU A 57 -2.832 2.099 9.782 1.00 0.00 C ATOM 795 CD GLU A 57 -3.156 3.541 9.436 1.00 0.00 C ATOM 796 OE1 GLU A 57 -2.258 4.407 9.557 1.00 0.00 O ATOM 797 OE2 GLU A 57 -4.311 3.751 9.021 1.00 0.00 O ATOM 0 H GLU A 57 -3.547 0.141 8.027 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.843 -0.372 8.423 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.808 1.933 9.112 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.001 1.783 7.837 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.741 1.501 9.721 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.484 2.046 10.814 1.00 0.00 H new ATOM 804 N ASP A 58 -2.506 -0.585 11.181 1.00 0.00 N ATOM 805 CA ASP A 58 -2.474 -1.124 12.520 1.00 0.00 C ATOM 806 C ASP A 58 -2.129 -2.611 12.500 1.00 0.00 C ATOM 807 O ASP A 58 -1.479 -3.109 13.422 1.00 0.00 O ATOM 808 CB ASP A 58 -3.829 -0.875 13.179 1.00 0.00 C ATOM 809 CG ASP A 58 -4.919 -1.707 12.532 1.00 0.00 C ATOM 810 OD1 ASP A 58 -5.177 -1.412 11.348 1.00 0.00 O ATOM 811 OD2 ASP A 58 -5.426 -2.633 13.196 1.00 0.00 O ATOM 0 H ASP A 58 -3.434 -0.275 10.892 1.00 0.00 H new ATOM 0 HA ASP A 58 -1.696 -0.626 13.099 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -3.768 -1.114 14.241 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -4.083 0.182 13.104 1.00 0.00 H new ATOM 816 N PHE A 59 -2.534 -3.305 11.436 1.00 0.00 N ATOM 817 CA PHE A 59 -2.478 -4.754 11.357 1.00 0.00 C ATOM 818 C PHE A 59 -1.071 -5.200 10.976 1.00 0.00 C ATOM 819 O PHE A 59 -0.583 -6.222 11.452 1.00 0.00 O ATOM 820 CB PHE A 59 -3.517 -5.225 10.342 1.00 0.00 C ATOM 821 CG PHE A 59 -3.890 -6.686 10.447 1.00 0.00 C ATOM 822 CD1 PHE A 59 -3.125 -7.675 9.802 1.00 0.00 C ATOM 823 CD2 PHE A 59 -5.018 -7.051 11.204 1.00 0.00 C ATOM 824 CE1 PHE A 59 -3.505 -9.026 9.896 1.00 0.00 C ATOM 825 CE2 PHE A 59 -5.400 -8.400 11.293 1.00 0.00 C ATOM 826 CZ PHE A 59 -4.647 -9.387 10.634 1.00 0.00 C ATOM 0 H PHE A 59 -2.914 -2.866 10.598 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.707 -5.200 12.325 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -4.419 -4.625 10.462 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -3.137 -5.033 9.339 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -2.248 -7.398 9.236 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -5.591 -6.293 11.717 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -2.920 -9.787 9.401 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -6.271 -8.678 11.867 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.945 -10.423 10.694 1.00 0.00 H new ATOM 836 N VAL A 60 -0.420 -4.427 10.104 1.00 0.00 N ATOM 837 CA VAL A 60 0.960 -4.665 9.708 1.00 0.00 C ATOM 838 C VAL A 60 1.844 -4.877 10.950 1.00 0.00 C ATOM 839 O VAL A 60 1.800 -4.037 11.849 1.00 0.00 O ATOM 840 CB VAL A 60 1.441 -3.491 8.835 1.00 0.00 C ATOM 841 CG1 VAL A 60 2.962 -3.525 8.666 1.00 0.00 C ATOM 842 CG2 VAL A 60 0.751 -3.612 7.472 1.00 0.00 C ATOM 0 H VAL A 60 -0.842 -3.615 9.653 1.00 0.00 H new ATOM 0 HA VAL A 60 1.031 -5.577 9.115 1.00 0.00 H new ATOM 0 HB VAL A 60 1.187 -2.543 9.310 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.278 -2.686 8.046 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.438 -3.453 9.644 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.254 -4.460 8.188 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.071 -2.793 6.828 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.020 -4.562 7.011 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.330 -3.567 7.606 1.00 0.00 H new ATOM 852 N PRO A 61 2.629 -5.967 11.036 1.00 0.00 N ATOM 853 CA PRO A 61 3.530 -6.212 12.158 1.00 0.00 C ATOM 854 C PRO A 61 4.478 -5.035 12.404 1.00 0.00 C ATOM 855 O PRO A 61 4.946 -4.409 11.456 1.00 0.00 O ATOM 856 CB PRO A 61 4.316 -7.475 11.792 1.00 0.00 C ATOM 857 CG PRO A 61 3.382 -8.216 10.838 1.00 0.00 C ATOM 858 CD PRO A 61 2.668 -7.085 10.103 1.00 0.00 C ATOM 0 HA PRO A 61 2.967 -6.334 13.083 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.266 -7.232 11.315 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.546 -8.074 12.673 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.934 -8.858 10.151 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.680 -8.854 11.375 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.200 -6.815 9.191 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.662 -7.384 9.809 1.00 0.00 H new ATOM 866 N GLU A 62 4.766 -4.735 13.669 1.00 0.00 N ATOM 867 CA GLU A 62 5.655 -3.722 14.175 1.00 0.00 C ATOM 868 C GLU A 62 6.963 -3.628 13.379 1.00 0.00 C ATOM 869 O GLU A 62 7.378 -2.532 13.006 1.00 0.00 O ATOM 870 CB GLU A 62 5.879 -4.132 15.633 1.00 0.00 C ATOM 871 CG GLU A 62 4.793 -3.617 16.595 1.00 0.00 C ATOM 872 CD GLU A 62 3.378 -4.013 16.197 1.00 0.00 C ATOM 873 OE1 GLU A 62 3.196 -5.168 15.761 1.00 0.00 O ATOM 874 OE2 GLU A 62 2.498 -3.126 16.244 1.00 0.00 O ATOM 0 H GLU A 62 4.332 -5.255 14.432 1.00 0.00 H new ATOM 0 HA GLU A 62 5.235 -2.720 14.085 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.919 -5.220 15.693 1.00 0.00 H new ATOM 0 HB3 GLU A 62 6.849 -3.759 15.961 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.998 -3.997 17.596 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.854 -2.530 16.648 1.00 0.00 H new ATOM 881 N GLU A 63 7.594 -4.762 13.077 1.00 0.00 N ATOM 882 CA GLU A 63 8.769 -4.840 12.223 1.00 0.00 C ATOM 883 C GLU A 63 8.563 -4.034 10.935 1.00 0.00 C ATOM 884 O GLU A 63 9.431 -3.272 10.511 1.00 0.00 O ATOM 885 CB GLU A 63 9.066 -6.308 11.883 1.00 0.00 C ATOM 886 CG GLU A 63 9.310 -7.203 13.111 1.00 0.00 C ATOM 887 CD GLU A 63 8.059 -7.899 13.648 1.00 0.00 C ATOM 888 OE1 GLU A 63 6.967 -7.299 13.539 1.00 0.00 O ATOM 889 OE2 GLU A 63 8.222 -9.023 14.165 1.00 0.00 O ATOM 0 H GLU A 63 7.292 -5.670 13.429 1.00 0.00 H new ATOM 0 HA GLU A 63 9.616 -4.414 12.760 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.230 -6.713 11.312 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.943 -6.349 11.237 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.049 -7.961 12.851 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.742 -6.596 13.907 1.00 0.00 H new ATOM 896 N TRP A 64 7.395 -4.217 10.318 1.00 0.00 N ATOM 897 CA TRP A 64 7.008 -3.621 9.053 1.00 0.00 C ATOM 898 C TRP A 64 6.181 -2.344 9.233 1.00 0.00 C ATOM 899 O TRP A 64 5.960 -1.634 8.254 1.00 0.00 O ATOM 900 CB TRP A 64 6.283 -4.676 8.210 1.00 0.00 C ATOM 901 CG TRP A 64 7.116 -5.788 7.636 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.469 -5.810 7.530 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.654 -7.015 6.991 1.00 0.00 C ATOM 904 NE1 TRP A 64 8.863 -6.949 6.862 1.00 0.00 N ATOM 905 CE2 TRP A 64 7.791 -7.734 6.521 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.388 -7.578 6.708 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.690 -8.931 5.804 1.00 0.00 C ATOM 908 CZ3 TRP A 64 5.271 -8.761 5.950 1.00 0.00 C ATOM 909 CH2 TRP A 64 6.421 -9.418 5.472 1.00 0.00 C ATOM 0 H TRP A 64 6.665 -4.812 10.710 1.00 0.00 H new ATOM 0 HA TRP A 64 7.906 -3.301 8.524 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.502 -5.122 8.826 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.786 -4.166 7.385 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.135 -5.050 7.911 1.00 0.00 H new ATOM 0 HE1 TRP A 64 9.833 -7.180 6.647 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.496 -7.094 7.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.578 -9.471 5.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 4.293 -9.166 5.735 1.00 0.00 H new ATOM 0 HH2 TRP A 64 6.324 -10.296 4.850 1.00 0.00 H new ATOM 920 N LYS A 65 5.779 -1.966 10.455 1.00 0.00 N ATOM 921 CA LYS A 65 5.188 -0.671 10.716 1.00 0.00 C ATOM 922 C LYS A 65 6.159 0.452 10.317 1.00 0.00 C ATOM 923 O LYS A 65 5.741 1.579 10.053 1.00 0.00 O ATOM 924 CB LYS A 65 4.753 -0.623 12.182 1.00 0.00 C ATOM 925 CG LYS A 65 3.377 -1.272 12.407 1.00 0.00 C ATOM 926 CD LYS A 65 2.784 -0.869 13.769 1.00 0.00 C ATOM 927 CE LYS A 65 1.306 -1.269 13.919 1.00 0.00 C ATOM 928 NZ LYS A 65 1.107 -2.725 14.058 1.00 0.00 N ATOM 0 H LYS A 65 5.860 -2.558 11.282 1.00 0.00 H new ATOM 0 HA LYS A 65 4.298 -0.515 10.106 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.496 -1.132 12.796 1.00 0.00 H new ATOM 0 HB3 LYS A 65 4.721 0.414 12.515 1.00 0.00 H new ATOM 0 HG2 LYS A 65 2.697 -0.973 11.609 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.471 -2.357 12.356 1.00 0.00 H new ATOM 0 HD2 LYS A 65 3.364 -1.336 14.565 1.00 0.00 H new ATOM 0 HD3 LYS A 65 2.878 0.209 13.896 1.00 0.00 H new ATOM 0 HE2 LYS A 65 0.888 -0.767 14.791 1.00 0.00 H new ATOM 0 HE3 LYS A 65 0.751 -0.915 13.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 0.099 -2.951 13.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 1.665 -3.222 13.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.416 -3.029 15.003 1.00 0.00 H new ATOM 942 N SER A 66 7.453 0.140 10.206 1.00 0.00 N ATOM 943 CA SER A 66 8.446 1.011 9.603 1.00 0.00 C ATOM 944 C SER A 66 7.944 1.500 8.234 1.00 0.00 C ATOM 945 O SER A 66 7.979 2.697 7.941 1.00 0.00 O ATOM 946 CB SER A 66 9.739 0.201 9.462 1.00 0.00 C ATOM 947 OG SER A 66 9.433 -1.062 8.895 1.00 0.00 O ATOM 0 H SER A 66 7.839 -0.743 10.541 1.00 0.00 H new ATOM 0 HA SER A 66 8.627 1.892 10.219 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.450 0.734 8.832 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.211 0.072 10.436 1.00 0.00 H new ATOM 0 HG SER A 66 9.520 -1.758 9.580 1.00 0.00 H new ATOM 953 N TYR A 67 7.425 0.587 7.405 1.00 0.00 N ATOM 954 CA TYR A 67 6.847 0.960 6.124 1.00 0.00 C ATOM 955 C TYR A 67 5.641 1.866 6.309 1.00 0.00 C ATOM 956 O TYR A 67 5.423 2.726 5.470 1.00 0.00 O ATOM 957 CB TYR A 67 6.394 -0.240 5.293 1.00 0.00 C ATOM 958 CG TYR A 67 7.504 -1.086 4.700 1.00 0.00 C ATOM 959 CD1 TYR A 67 8.062 -0.737 3.455 1.00 0.00 C ATOM 960 CD2 TYR A 67 7.942 -2.251 5.357 1.00 0.00 C ATOM 961 CE1 TYR A 67 9.044 -1.555 2.869 1.00 0.00 C ATOM 962 CE2 TYR A 67 8.933 -3.062 4.775 1.00 0.00 C ATOM 963 CZ TYR A 67 9.485 -2.715 3.529 1.00 0.00 C ATOM 964 OH TYR A 67 10.425 -3.504 2.938 1.00 0.00 O ATOM 0 H TYR A 67 7.397 -0.413 7.605 1.00 0.00 H new ATOM 0 HA TYR A 67 7.648 1.475 5.593 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.771 -0.878 5.920 1.00 0.00 H new ATOM 0 HB3 TYR A 67 5.764 0.121 4.480 1.00 0.00 H new ATOM 0 HD1 TYR A 67 7.735 0.160 2.950 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.516 -2.523 6.311 1.00 0.00 H new ATOM 0 HE1 TYR A 67 9.461 -1.291 1.908 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.270 -3.952 5.285 1.00 0.00 H new ATOM 0 HH TYR A 67 10.414 -4.392 3.352 1.00 0.00 H new ATOM 974 N ILE A 68 4.820 1.682 7.341 1.00 0.00 N ATOM 975 CA ILE A 68 3.643 2.505 7.541 1.00 0.00 C ATOM 976 C ILE A 68 4.124 3.921 7.829 1.00 0.00 C ATOM 977 O ILE A 68 3.642 4.880 7.229 1.00 0.00 O ATOM 978 CB ILE A 68 2.788 1.876 8.654 1.00 0.00 C ATOM 979 CG1 ILE A 68 1.929 0.721 8.122 1.00 0.00 C ATOM 980 CG2 ILE A 68 1.890 2.899 9.345 1.00 0.00 C ATOM 981 CD1 ILE A 68 2.670 -0.217 7.169 1.00 0.00 C ATOM 0 H ILE A 68 4.955 0.964 8.052 1.00 0.00 H new ATOM 0 HA ILE A 68 2.997 2.558 6.665 1.00 0.00 H new ATOM 0 HB ILE A 68 3.493 1.487 9.389 1.00 0.00 H new ATOM 0 HG12 ILE A 68 1.553 0.142 8.966 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.061 1.134 7.607 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.307 2.405 10.122 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.505 3.679 9.793 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.216 3.344 8.613 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.995 -1.006 6.837 1.00 0.00 H new ATOM 0 HD12 ILE A 68 3.022 0.346 6.305 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.522 -0.661 7.684 1.00 0.00 H new ATOM 993 N GLN A 69 5.123 4.047 8.704 1.00 0.00 N ATOM 994 CA GLN A 69 5.747 5.329 8.959 1.00 0.00 C ATOM 995 C GLN A 69 6.303 5.928 7.664 1.00 0.00 C ATOM 996 O GLN A 69 6.142 7.124 7.437 1.00 0.00 O ATOM 997 CB GLN A 69 6.820 5.186 10.043 1.00 0.00 C ATOM 998 CG GLN A 69 7.420 6.533 10.465 1.00 0.00 C ATOM 999 CD GLN A 69 6.372 7.529 10.951 1.00 0.00 C ATOM 1000 OE1 GLN A 69 6.006 7.537 12.122 1.00 0.00 O ATOM 1001 NE2 GLN A 69 5.877 8.378 10.055 1.00 0.00 N ATOM 0 H GLN A 69 5.511 3.273 9.243 1.00 0.00 H new ATOM 0 HA GLN A 69 4.996 6.026 9.332 1.00 0.00 H new ATOM 0 HB2 GLN A 69 6.386 4.697 10.915 1.00 0.00 H new ATOM 0 HB3 GLN A 69 7.616 4.537 9.677 1.00 0.00 H new ATOM 0 HG2 GLN A 69 8.150 6.367 11.258 1.00 0.00 H new ATOM 0 HG3 GLN A 69 7.959 6.964 9.621 1.00 0.00 H new ATOM 0 HE21 GLN A 69 6.202 8.346 9.089 1.00 0.00 H new ATOM 0 HE22 GLN A 69 5.173 9.061 10.334 1.00 0.00 H new ATOM 1010 N LYS A 70 6.944 5.120 6.815 1.00 0.00 N ATOM 1011 CA LYS A 70 7.509 5.600 5.558 1.00 0.00 C ATOM 1012 C LYS A 70 6.421 6.079 4.597 1.00 0.00 C ATOM 1013 O LYS A 70 6.563 7.131 3.967 1.00 0.00 O ATOM 1014 CB LYS A 70 8.374 4.508 4.908 1.00 0.00 C ATOM 1015 CG LYS A 70 9.167 5.012 3.693 1.00 0.00 C ATOM 1016 CD LYS A 70 10.290 5.999 4.057 1.00 0.00 C ATOM 1017 CE LYS A 70 10.462 7.063 2.963 1.00 0.00 C ATOM 1018 NZ LYS A 70 9.346 8.035 2.947 1.00 0.00 N ATOM 0 H LYS A 70 7.083 4.123 6.981 1.00 0.00 H new ATOM 0 HA LYS A 70 8.143 6.458 5.783 1.00 0.00 H new ATOM 0 HB2 LYS A 70 9.069 4.114 5.650 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.734 3.681 4.599 1.00 0.00 H new ATOM 0 HG2 LYS A 70 9.600 4.158 3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.481 5.495 2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 70 10.061 6.482 5.007 1.00 0.00 H new ATOM 0 HD3 LYS A 70 11.226 5.457 4.193 1.00 0.00 H new ATOM 0 HE2 LYS A 70 11.401 7.594 3.119 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.530 6.574 1.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 9.623 8.873 2.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 8.509 7.596 2.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 9.120 8.321 3.921 1.00 0.00 H new ATOM 1032 N ASN A 71 5.370 5.272 4.456 1.00 0.00 N ATOM 1033 CA ASN A 71 4.189 5.577 3.660 1.00 0.00 C ATOM 1034 C ASN A 71 3.522 6.868 4.145 1.00 0.00 C ATOM 1035 O ASN A 71 3.132 7.701 3.331 1.00 0.00 O ATOM 1036 CB ASN A 71 3.205 4.401 3.651 1.00 0.00 C ATOM 1037 CG ASN A 71 3.488 3.307 2.615 1.00 0.00 C ATOM 1038 OD1 ASN A 71 2.917 3.297 1.529 1.00 0.00 O ATOM 1039 ND2 ASN A 71 4.341 2.346 2.943 1.00 0.00 N ATOM 0 H ASN A 71 5.319 4.359 4.909 1.00 0.00 H new ATOM 0 HA ASN A 71 4.509 5.737 2.630 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.202 3.946 4.641 1.00 0.00 H new ATOM 0 HB3 ASN A 71 2.202 4.791 3.476 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.529 1.586 2.289 1.00 0.00 H new ATOM 0 HD22 ASN A 71 4.809 2.367 3.849 1.00 0.00 H new ATOM 1046 N ARG A 72 3.408 7.061 5.464 1.00 0.00 N ATOM 1047 CA ARG A 72 2.899 8.269 6.080 1.00 0.00 C ATOM 1048 C ARG A 72 3.760 9.435 5.613 1.00 0.00 C ATOM 1049 O ARG A 72 3.292 10.366 4.955 1.00 0.00 O ATOM 1050 CB ARG A 72 2.998 8.062 7.594 1.00 0.00 C ATOM 1051 CG ARG A 72 2.324 9.135 8.445 1.00 0.00 C ATOM 1052 CD ARG A 72 1.380 8.420 9.404 1.00 0.00 C ATOM 1053 NE ARG A 72 0.222 7.909 8.660 1.00 0.00 N ATOM 1054 CZ ARG A 72 -0.591 6.914 9.052 1.00 0.00 C ATOM 1055 NH1 ARG A 72 -0.145 5.917 9.818 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -1.866 6.888 8.687 1.00 0.00 N ATOM 0 H ARG A 72 3.679 6.351 6.145 1.00 0.00 H new ATOM 0 HA ARG A 72 1.865 8.483 5.810 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.558 7.096 7.841 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.052 8.012 7.869 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.067 9.713 8.995 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.776 9.837 7.817 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.899 7.599 9.898 1.00 0.00 H new ATOM 0 HD3 ARG A 72 1.051 9.105 10.185 1.00 0.00 H new ATOM 0 HE ARG A 72 0.016 8.350 7.764 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.830 5.901 10.117 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.779 5.171 10.105 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -2.244 7.631 8.099 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.469 6.125 8.994 1.00 0.00 H new ATOM 1070 N ASP A 73 5.037 9.323 5.972 1.00 0.00 N ATOM 1071 CA ASP A 73 6.086 10.309 5.835 1.00 0.00 C ATOM 1072 C ASP A 73 6.206 10.857 4.425 1.00 0.00 C ATOM 1073 O ASP A 73 6.225 12.080 4.261 1.00 0.00 O ATOM 1074 CB ASP A 73 7.365 9.585 6.257 1.00 0.00 C ATOM 1075 CG ASP A 73 8.633 10.297 5.824 1.00 0.00 C ATOM 1076 OD1 ASP A 73 8.858 11.426 6.299 1.00 0.00 O ATOM 1077 OD2 ASP A 73 9.328 9.721 4.959 1.00 0.00 O ATOM 0 H ASP A 73 5.385 8.465 6.401 1.00 0.00 H new ATOM 0 HA ASP A 73 5.876 11.184 6.450 1.00 0.00 H new ATOM 0 HB2 ASP A 73 7.371 9.476 7.342 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.360 8.580 5.836 1.00 0.00 H new ATOM 1082 N PHE A 74 6.305 9.943 3.453 1.00 0.00 N ATOM 1083 CA PHE A 74 6.526 10.213 2.036 1.00 0.00 C ATOM 1084 C PHE A 74 5.891 11.510 1.554 1.00 0.00 C ATOM 1085 O PHE A 74 6.535 12.307 0.879 1.00 0.00 O ATOM 1086 CB PHE A 74 6.009 9.051 1.190 1.00 0.00 C ATOM 1087 CG PHE A 74 7.079 8.282 0.452 1.00 0.00 C ATOM 1088 CD1 PHE A 74 7.673 8.851 -0.688 1.00 0.00 C ATOM 1089 CD2 PHE A 74 7.381 6.960 0.811 1.00 0.00 C ATOM 1090 CE1 PHE A 74 8.602 8.111 -1.434 1.00 0.00 C ATOM 1091 CE2 PHE A 74 8.387 6.260 0.125 1.00 0.00 C ATOM 1092 CZ PHE A 74 9.034 6.857 -0.967 1.00 0.00 C ATOM 0 H PHE A 74 6.229 8.945 3.648 1.00 0.00 H new ATOM 0 HA PHE A 74 7.604 10.324 1.917 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.466 8.362 1.837 1.00 0.00 H new ATOM 0 HB3 PHE A 74 5.293 9.438 0.465 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.415 9.856 -0.989 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.841 6.481 1.614 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.985 8.503 -2.365 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.662 5.264 0.438 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.861 6.355 -1.447 1.00 0.00 H new ATOM 1102 N PHE A 75 4.605 11.666 1.861 1.00 0.00 N ATOM 1103 CA PHE A 75 3.780 12.720 1.304 1.00 0.00 C ATOM 1104 C PHE A 75 3.417 13.768 2.354 1.00 0.00 C ATOM 1105 O PHE A 75 2.692 14.705 2.031 1.00 0.00 O ATOM 1106 CB PHE A 75 2.530 12.087 0.688 1.00 0.00 C ATOM 1107 CG PHE A 75 2.775 10.752 0.003 1.00 0.00 C ATOM 1108 CD1 PHE A 75 3.422 10.709 -1.245 1.00 0.00 C ATOM 1109 CD2 PHE A 75 2.491 9.549 0.680 1.00 0.00 C ATOM 1110 CE1 PHE A 75 3.763 9.472 -1.821 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.784 8.312 0.083 1.00 0.00 C ATOM 1112 CZ PHE A 75 3.437 8.275 -1.158 1.00 0.00 C ATOM 0 H PHE A 75 4.108 11.056 2.510 1.00 0.00 H new ATOM 0 HA PHE A 75 4.341 13.245 0.531 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.784 11.949 1.471 1.00 0.00 H new ATOM 0 HB3 PHE A 75 2.106 12.781 -0.037 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.657 11.628 -1.762 1.00 0.00 H new ATOM 0 HD2 PHE A 75 2.046 9.579 1.663 1.00 0.00 H new ATOM 0 HE1 PHE A 75 4.275 9.441 -2.772 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.508 7.393 0.578 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.690 7.325 -1.605 1.00 0.00 H new ATOM 1122 N LYS A 76 3.849 13.608 3.614 1.00 0.00 N ATOM 1123 CA LYS A 76 3.420 14.529 4.662 1.00 0.00 C ATOM 1124 C LYS A 76 4.219 15.834 4.612 1.00 0.00 C ATOM 1125 O LYS A 76 3.675 16.891 4.917 1.00 0.00 O ATOM 1126 CB LYS A 76 3.456 13.844 6.042 1.00 0.00 C ATOM 1127 CG LYS A 76 2.066 13.750 6.704 1.00 0.00 C ATOM 1128 CD LYS A 76 1.299 12.465 6.361 1.00 0.00 C ATOM 1129 CE LYS A 76 0.772 12.356 4.921 1.00 0.00 C ATOM 1130 NZ LYS A 76 0.676 10.949 4.494 1.00 0.00 N ATOM 0 H LYS A 76 4.479 12.867 3.921 1.00 0.00 H new ATOM 0 HA LYS A 76 2.381 14.805 4.483 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.869 12.841 5.933 1.00 0.00 H new ATOM 0 HB3 LYS A 76 4.128 14.396 6.698 1.00 0.00 H new ATOM 0 HG2 LYS A 76 2.185 13.813 7.786 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.470 14.610 6.398 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.952 11.614 6.553 1.00 0.00 H new ATOM 0 HD3 LYS A 76 0.453 12.378 7.043 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -0.209 12.827 4.853 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.434 12.899 4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 0.037 10.877 3.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 1.619 10.602 4.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 0.304 10.373 5.276 1.00 0.00 H new ATOM 1144 N LYS A 77 5.500 15.765 4.242 1.00 0.00 N ATOM 1145 CA LYS A 77 6.379 16.884 4.019 1.00 0.00 C ATOM 1146 C LYS A 77 7.578 16.338 3.248 1.00 0.00 C ATOM 1147 O LYS A 77 8.307 17.146 2.642 1.00 0.00 O ATOM 1148 CB LYS A 77 6.805 17.514 5.348 1.00 0.00 C ATOM 1149 CG LYS A 77 7.823 16.734 6.199 1.00 0.00 C ATOM 1150 CD LYS A 77 7.219 15.536 6.948 1.00 0.00 C ATOM 1151 CE LYS A 77 8.077 14.273 6.811 1.00 0.00 C ATOM 1152 NZ LYS A 77 8.050 13.683 5.456 1.00 0.00 N ATOM 1153 OXT LYS A 77 7.769 15.102 3.350 1.00 0.00 O ATOM 0 H LYS A 77 5.964 14.871 4.085 1.00 0.00 H new ATOM 0 HA LYS A 77 5.884 17.674 3.454 1.00 0.00 H new ATOM 0 HB2 LYS A 77 7.224 18.498 5.137 1.00 0.00 H new ATOM 0 HB3 LYS A 77 5.910 17.671 5.950 1.00 0.00 H new ATOM 0 HG2 LYS A 77 8.626 16.379 5.553 1.00 0.00 H new ATOM 0 HG3 LYS A 77 8.273 17.413 6.923 1.00 0.00 H new ATOM 0 HD2 LYS A 77 7.111 15.787 8.003 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.219 15.337 6.564 1.00 0.00 H new ATOM 0 HE2 LYS A 77 9.107 14.514 7.073 1.00 0.00 H new ATOM 0 HE3 LYS A 77 7.731 13.529 7.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 8.690 12.864 5.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 7.082 13.376 5.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 8.359 14.393 4.762 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.536 -4.050 -4.437 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.564 -4.683 -6.735 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.349 -3.120 -5.331 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.493 -5.576 -4.673 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.485 -6.114 -5.391 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.273 -2.751 -6.244 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.618 -3.832 -3.393 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.583 -4.960 -6.380 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.360 3.485 -2.187 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.279 2.886 0.292 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.051 1.949 -1.158 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.668 1.122 -1.343 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.534 2.957 -0.990 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -8.831 4.030 -0.556 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.079 1.567 -2.937 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -7.808 0.790 0.399 1.00 0.00 S