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 Set 1.1: A 1 ALA N :NH3+ 150:sc= 0.316! (180deg=-0.144) USER MOD Set 1.2: A 56 HIS : no HE2:sc= -1.02 K(o=-0.71,f=-14!) USER MOD Set 2.1: A 33 TYR OH : rot 147:sc= 2.11 USER MOD Set 2.2: A 70 LYS NZ :NH3+ -176:sc= 1.38 (180deg=0.0156) USER MOD Single : A 2 TYR OH : rot 140:sc= 1.25 USER MOD Single : A 5 THR OG1 : rot -54:sc= 0.751 USER MOD Single : A 11 THR OG1 : rot -61:sc= 1.27 USER MOD Single : A 12 LYS NZ :NH3+ 170:sc= 2.48 (180deg=2.16) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 6:sc= -0.0792 USER MOD Single : A 26 HIS : no HD1:sc= -0.206 X(o=-0.21,f=-0.29) USER MOD Single : A 31 GLN : amide:sc= -0.799 K(o=-0.8,f=-5.6!) USER MOD Single : A 32 TYR OH : rot -63:sc= 1.27 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 94:sc= 1.18 USER MOD Single : A 65 LYS NZ :NH3+ -166:sc= 3.6 (180deg=3.5) USER MOD Single : A 66 SER OG : rot 99:sc= 1.17 USER MOD Single : A 67 TYR OH : rot -179:sc= 1.22 USER MOD Single : A 69 GLN : amide:sc= -0.266 X(o=-0.27,f=-0.24) USER MOD Single : A 71 ASN : amide:sc= -0.166 K(o=-0.17,f=-1.8) USER MOD Single : A 76 LYS NZ :NH3+ 172:sc= 2.36 (180deg=1.66) USER MOD Single : A 77 LYS NZ :NH3+ 164:sc= -0.0601! (180deg=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.060 2.700 7.463 1.00 0.00 N ATOM 2 CA ALA A 1 -6.030 3.002 6.466 1.00 0.00 C ATOM 3 C ALA A 1 -5.233 1.749 6.097 1.00 0.00 C ATOM 4 O ALA A 1 -4.632 1.123 6.973 1.00 0.00 O ATOM 5 CB ALA A 1 -5.106 4.062 7.040 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.228 3.539 8.054 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.942 2.434 6.981 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.742 1.912 8.063 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.505 3.367 5.555 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.331 4.302 6.312 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.680 4.960 7.268 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.643 3.686 7.953 1.00 0.00 H new ATOM 13 N TYR A 2 -5.223 1.383 4.813 1.00 0.00 N ATOM 14 CA TYR A 2 -4.460 0.246 4.318 1.00 0.00 C ATOM 15 C TYR A 2 -3.079 0.699 3.853 1.00 0.00 C ATOM 16 O TYR A 2 -2.935 1.806 3.342 1.00 0.00 O ATOM 17 CB TYR A 2 -5.211 -0.417 3.164 1.00 0.00 C ATOM 18 CG TYR A 2 -6.446 -1.195 3.569 1.00 0.00 C ATOM 19 CD1 TYR A 2 -7.703 -0.563 3.591 1.00 0.00 C ATOM 20 CD2 TYR A 2 -6.357 -2.580 3.804 1.00 0.00 C ATOM 21 CE1 TYR A 2 -8.871 -1.327 3.755 1.00 0.00 C ATOM 22 CE2 TYR A 2 -7.527 -3.348 3.931 1.00 0.00 C ATOM 23 CZ TYR A 2 -8.784 -2.726 3.860 1.00 0.00 C ATOM 24 OH TYR A 2 -9.919 -3.478 3.846 1.00 0.00 O ATOM 0 H TYR A 2 -5.748 1.872 4.088 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.336 -0.476 5.125 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.503 0.353 2.450 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.529 -1.091 2.646 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.770 0.509 3.482 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -5.389 -3.053 3.887 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.834 -0.840 3.800 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.460 -4.415 4.083 1.00 0.00 H new ATOM 0 HH TYR A 2 -9.767 -4.290 3.320 1.00 0.00 H new ATOM 34 N VAL A 3 -2.070 -0.157 4.030 1.00 0.00 N ATOM 35 CA VAL A 3 -0.696 0.099 3.618 1.00 0.00 C ATOM 36 C VAL A 3 -0.066 -1.149 2.982 1.00 0.00 C ATOM 37 O VAL A 3 -0.323 -2.277 3.408 1.00 0.00 O ATOM 38 CB VAL A 3 0.121 0.629 4.810 1.00 0.00 C ATOM 39 CG1 VAL A 3 1.579 0.846 4.403 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.441 1.976 5.277 1.00 0.00 C ATOM 0 H VAL A 3 -2.193 -1.067 4.474 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.694 0.870 2.848 1.00 0.00 H new ATOM 0 HB VAL A 3 0.060 -0.108 5.611 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.143 1.221 5.257 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.009 -0.099 4.071 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.626 1.571 3.591 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.144 2.342 6.121 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.388 2.695 4.460 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.480 1.850 5.583 1.00 0.00 H new ATOM 50 N ILE A 4 0.757 -0.912 1.952 1.00 0.00 N ATOM 51 CA ILE A 4 1.549 -1.895 1.220 1.00 0.00 C ATOM 52 C ILE A 4 2.819 -2.203 2.013 1.00 0.00 C ATOM 53 O ILE A 4 3.407 -1.298 2.604 1.00 0.00 O ATOM 54 CB ILE A 4 1.891 -1.324 -0.172 1.00 0.00 C ATOM 55 CG1 ILE A 4 0.611 -1.230 -1.016 1.00 0.00 C ATOM 56 CG2 ILE A 4 2.901 -2.231 -0.887 1.00 0.00 C ATOM 57 CD1 ILE A 4 0.731 -0.379 -2.277 1.00 0.00 C ATOM 0 H ILE A 4 0.892 0.032 1.589 1.00 0.00 H new ATOM 0 HA ILE A 4 0.989 -2.821 1.090 1.00 0.00 H new ATOM 0 HB ILE A 4 2.328 -0.333 -0.047 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.308 -2.237 -1.303 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -0.187 -0.822 -0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.133 -1.815 -1.868 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.814 -2.296 -0.295 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.475 -3.227 -1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.223 -0.374 -2.805 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.000 0.641 -2.003 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.502 -0.796 -2.925 1.00 0.00 H new ATOM 69 N THR A 5 3.252 -3.467 2.011 1.00 0.00 N ATOM 70 CA THR A 5 4.450 -3.896 2.714 1.00 0.00 C ATOM 71 C THR A 5 5.324 -4.792 1.841 1.00 0.00 C ATOM 72 O THR A 5 4.885 -5.298 0.812 1.00 0.00 O ATOM 73 CB THR A 5 4.057 -4.620 4.007 1.00 0.00 C ATOM 74 OG1 THR A 5 3.198 -5.717 3.754 1.00 0.00 O ATOM 75 CG2 THR A 5 3.387 -3.659 4.983 1.00 0.00 C ATOM 0 H THR A 5 2.774 -4.221 1.517 1.00 0.00 H new ATOM 0 HA THR A 5 5.038 -3.011 2.960 1.00 0.00 H new ATOM 0 HB THR A 5 4.976 -5.002 4.452 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.420 -5.412 3.242 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.117 -4.194 5.893 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.076 -2.851 5.228 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.489 -3.244 4.526 1.00 0.00 H new ATOM 83 N GLU A 6 6.556 -4.982 2.317 1.00 0.00 N ATOM 84 CA GLU A 6 7.605 -5.880 1.855 1.00 0.00 C ATOM 85 C GLU A 6 7.211 -6.904 0.771 1.00 0.00 C ATOM 86 O GLU A 6 7.772 -6.815 -0.321 1.00 0.00 O ATOM 87 CB GLU A 6 8.332 -6.404 3.099 1.00 0.00 C ATOM 88 CG GLU A 6 9.704 -7.006 2.845 1.00 0.00 C ATOM 89 CD GLU A 6 10.680 -6.591 3.943 1.00 0.00 C ATOM 90 OE1 GLU A 6 11.113 -5.419 3.880 1.00 0.00 O ATOM 91 OE2 GLU A 6 10.902 -7.394 4.874 1.00 0.00 O ATOM 0 H GLU A 6 6.873 -4.448 3.126 1.00 0.00 H new ATOM 0 HA GLU A 6 8.320 -5.325 1.248 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.439 -5.584 3.809 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.705 -7.158 3.575 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.630 -8.093 2.808 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.078 -6.678 1.875 1.00 0.00 H new ATOM 98 N PRO A 7 6.269 -7.847 0.972 1.00 0.00 N ATOM 99 CA PRO A 7 5.971 -8.857 -0.041 1.00 0.00 C ATOM 100 C PRO A 7 5.534 -8.291 -1.399 1.00 0.00 C ATOM 101 O PRO A 7 5.609 -8.999 -2.400 1.00 0.00 O ATOM 102 CB PRO A 7 4.895 -9.764 0.564 1.00 0.00 C ATOM 103 CG PRO A 7 5.077 -9.567 2.067 1.00 0.00 C ATOM 104 CD PRO A 7 5.443 -8.087 2.146 1.00 0.00 C ATOM 0 HA PRO A 7 6.884 -9.403 -0.278 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.896 -9.476 0.238 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.037 -10.805 0.274 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.167 -9.793 2.622 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.863 -10.205 2.471 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.553 -7.458 2.139 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.985 -7.862 3.064 1.00 0.00 H new ATOM 112 N CYS A 8 5.072 -7.038 -1.451 1.00 0.00 N ATOM 113 CA CYS A 8 4.765 -6.354 -2.699 1.00 0.00 C ATOM 114 C CYS A 8 5.994 -6.209 -3.608 1.00 0.00 C ATOM 115 O CYS A 8 5.839 -6.266 -4.827 1.00 0.00 O ATOM 116 CB CYS A 8 4.203 -4.991 -2.387 1.00 0.00 C ATOM 117 SG CYS A 8 4.200 -3.819 -3.765 1.00 0.00 S ATOM 0 H CYS A 8 4.901 -6.471 -0.620 1.00 0.00 H new ATOM 0 HA CYS A 8 4.036 -6.958 -3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.179 -5.111 -2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.776 -4.559 -1.566 1.00 0.00 H new ATOM 122 N ILE A 9 7.181 -5.979 -3.022 1.00 0.00 N ATOM 123 CA ILE A 9 8.395 -5.593 -3.747 1.00 0.00 C ATOM 124 C ILE A 9 8.542 -6.353 -5.069 1.00 0.00 C ATOM 125 O ILE A 9 8.725 -7.570 -5.081 1.00 0.00 O ATOM 126 CB ILE A 9 9.614 -5.578 -2.816 1.00 0.00 C ATOM 127 CG1 ILE A 9 9.573 -4.192 -2.156 1.00 0.00 C ATOM 128 CG2 ILE A 9 10.990 -5.733 -3.488 1.00 0.00 C ATOM 129 CD1 ILE A 9 10.343 -4.206 -0.864 1.00 0.00 C ATOM 0 H ILE A 9 7.322 -6.058 -2.015 1.00 0.00 H new ATOM 0 HA ILE A 9 8.309 -4.558 -4.077 1.00 0.00 H new ATOM 0 HB ILE A 9 9.535 -6.437 -2.150 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.996 -3.448 -2.831 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.539 -3.902 -1.968 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.771 -5.707 -2.728 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.031 -6.685 -4.018 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.144 -4.917 -4.194 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.305 -3.217 -0.407 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.902 -4.936 -0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.381 -4.475 -1.062 1.00 0.00 H new ATOM 141 N GLY A 10 8.437 -5.621 -6.182 1.00 0.00 N ATOM 142 CA GLY A 10 8.329 -6.195 -7.505 1.00 0.00 C ATOM 143 C GLY A 10 8.186 -5.074 -8.531 1.00 0.00 C ATOM 144 O GLY A 10 7.376 -4.161 -8.367 1.00 0.00 O ATOM 0 H GLY A 10 8.425 -4.601 -6.178 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.211 -6.796 -7.726 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.468 -6.862 -7.555 1.00 0.00 H new ATOM 148 N THR A 11 9.004 -5.143 -9.578 1.00 0.00 N ATOM 149 CA THR A 11 9.201 -4.102 -10.564 1.00 0.00 C ATOM 150 C THR A 11 7.925 -3.591 -11.231 1.00 0.00 C ATOM 151 O THR A 11 7.428 -4.187 -12.183 1.00 0.00 O ATOM 152 CB THR A 11 10.293 -4.568 -11.521 1.00 0.00 C ATOM 153 OG1 THR A 11 11.368 -5.048 -10.733 1.00 0.00 O ATOM 154 CG2 THR A 11 10.800 -3.463 -12.450 1.00 0.00 C ATOM 0 H THR A 11 9.572 -5.970 -9.764 1.00 0.00 H new ATOM 0 HA THR A 11 9.536 -3.195 -10.061 1.00 0.00 H new ATOM 0 HB THR A 11 9.874 -5.340 -12.167 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.713 -4.321 -10.173 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.575 -3.864 -13.103 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.974 -3.088 -13.054 1.00 0.00 H new ATOM 0 HG23 THR A 11 11.213 -2.648 -11.855 1.00 0.00 H new ATOM 162 N LYS A 12 7.446 -2.442 -10.738 1.00 0.00 N ATOM 163 CA LYS A 12 6.318 -1.683 -11.258 1.00 0.00 C ATOM 164 C LYS A 12 5.102 -2.574 -11.555 1.00 0.00 C ATOM 165 O LYS A 12 4.547 -2.568 -12.653 1.00 0.00 O ATOM 166 CB LYS A 12 6.757 -0.771 -12.423 1.00 0.00 C ATOM 167 CG LYS A 12 7.605 0.424 -11.943 1.00 0.00 C ATOM 168 CD LYS A 12 9.124 0.178 -11.950 1.00 0.00 C ATOM 169 CE LYS A 12 9.904 1.267 -11.184 1.00 0.00 C ATOM 170 NZ LYS A 12 9.706 1.159 -9.724 1.00 0.00 N ATOM 0 H LYS A 12 7.863 -1.998 -9.920 1.00 0.00 H new ATOM 0 HA LYS A 12 5.964 -1.009 -10.478 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.331 -1.355 -13.142 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.874 -0.401 -12.944 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.387 1.284 -12.576 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.298 0.687 -10.931 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.333 -0.795 -11.505 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.478 0.140 -12.980 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.966 1.183 -11.414 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.581 2.251 -11.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.371 1.792 -9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.731 1.431 -9.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.876 0.178 -9.422 1.00 0.00 H new ATOM 184 N CYS A 13 4.663 -3.302 -10.525 1.00 0.00 N ATOM 185 CA CYS A 13 3.410 -4.046 -10.516 1.00 0.00 C ATOM 186 C CYS A 13 2.216 -3.090 -10.674 1.00 0.00 C ATOM 187 O CYS A 13 1.721 -2.502 -9.710 1.00 0.00 O ATOM 188 CB CYS A 13 3.307 -4.805 -9.226 1.00 0.00 C ATOM 189 SG CYS A 13 1.668 -5.499 -8.896 1.00 0.00 S ATOM 0 H CYS A 13 5.186 -3.390 -9.654 1.00 0.00 H new ATOM 0 HA CYS A 13 3.394 -4.744 -11.353 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.036 -5.615 -9.236 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.579 -4.141 -8.405 1.00 0.00 H new ATOM 194 N ALA A 14 1.737 -2.925 -11.905 1.00 0.00 N ATOM 195 CA ALA A 14 0.615 -2.044 -12.176 1.00 0.00 C ATOM 196 C ALA A 14 -0.705 -2.789 -11.956 1.00 0.00 C ATOM 197 O ALA A 14 -1.337 -3.215 -12.918 1.00 0.00 O ATOM 198 CB ALA A 14 0.735 -1.488 -13.597 1.00 0.00 C ATOM 0 H ALA A 14 2.113 -3.393 -12.729 1.00 0.00 H new ATOM 0 HA ALA A 14 0.627 -1.201 -11.485 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.107 -0.827 -13.801 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.666 -0.930 -13.692 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.731 -2.311 -14.311 1.00 0.00 H new ATOM 204 N SER A 15 -1.114 -2.950 -10.691 1.00 0.00 N ATOM 205 CA SER A 15 -2.419 -3.514 -10.336 1.00 0.00 C ATOM 206 C SER A 15 -3.155 -2.606 -9.346 1.00 0.00 C ATOM 207 O SER A 15 -4.236 -2.108 -9.658 1.00 0.00 O ATOM 208 CB SER A 15 -2.267 -4.944 -9.812 1.00 0.00 C ATOM 209 OG SER A 15 -1.617 -5.750 -10.774 1.00 0.00 O ATOM 0 H SER A 15 -0.546 -2.691 -9.884 1.00 0.00 H new ATOM 0 HA SER A 15 -3.033 -3.566 -11.235 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.695 -4.940 -8.884 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.247 -5.360 -9.581 1.00 0.00 H new ATOM 0 HG SER A 15 -1.524 -6.662 -10.428 1.00 0.00 H new ATOM 215 N CYS A 16 -2.569 -2.350 -8.171 1.00 0.00 N ATOM 216 CA CYS A 16 -3.095 -1.367 -7.226 1.00 0.00 C ATOM 217 C CYS A 16 -2.797 0.052 -7.753 1.00 0.00 C ATOM 218 O CYS A 16 -2.003 0.798 -7.188 1.00 0.00 O ATOM 219 CB CYS A 16 -2.590 -1.637 -5.819 1.00 0.00 C ATOM 220 SG CYS A 16 -0.801 -1.589 -5.552 1.00 0.00 S ATOM 0 H CYS A 16 -1.721 -2.818 -7.852 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.179 -1.452 -7.150 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.050 -0.909 -5.151 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.950 -2.620 -5.515 1.00 0.00 H new ATOM 225 N VAL A 17 -3.434 0.410 -8.875 1.00 0.00 N ATOM 226 CA VAL A 17 -3.275 1.691 -9.562 1.00 0.00 C ATOM 227 C VAL A 17 -4.629 2.417 -9.638 1.00 0.00 C ATOM 228 O VAL A 17 -5.268 2.595 -8.599 1.00 0.00 O ATOM 229 CB VAL A 17 -2.528 1.499 -10.897 1.00 0.00 C ATOM 230 CG1 VAL A 17 -1.044 1.206 -10.631 1.00 0.00 C ATOM 231 CG2 VAL A 17 -3.107 0.369 -11.759 1.00 0.00 C ATOM 0 H VAL A 17 -4.097 -0.208 -9.343 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.632 2.364 -8.995 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.649 2.430 -11.451 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.524 1.072 -11.579 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.600 2.041 -10.089 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.954 0.297 -10.036 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.536 0.287 -12.684 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.049 -0.572 -11.212 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.148 0.588 -11.994 1.00 0.00 H new ATOM 241 N GLU A 18 -5.123 2.818 -10.817 1.00 0.00 N ATOM 242 CA GLU A 18 -6.287 3.696 -10.975 1.00 0.00 C ATOM 243 C GLU A 18 -7.643 3.085 -10.567 1.00 0.00 C ATOM 244 O GLU A 18 -8.697 3.571 -10.970 1.00 0.00 O ATOM 245 CB GLU A 18 -6.311 4.278 -12.396 1.00 0.00 C ATOM 246 CG GLU A 18 -6.531 3.221 -13.489 1.00 0.00 C ATOM 247 CD GLU A 18 -5.257 2.589 -14.038 1.00 0.00 C ATOM 248 OE1 GLU A 18 -4.225 2.680 -13.340 1.00 0.00 O ATOM 249 OE2 GLU A 18 -5.343 2.016 -15.143 1.00 0.00 O ATOM 0 H GLU A 18 -4.714 2.534 -11.707 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.155 4.501 -10.252 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.102 5.025 -12.460 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.369 4.793 -12.585 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.167 2.432 -13.088 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.076 3.681 -14.314 1.00 0.00 H new ATOM 256 N VAL A 19 -7.627 2.043 -9.737 1.00 0.00 N ATOM 257 CA VAL A 19 -8.791 1.477 -9.086 1.00 0.00 C ATOM 258 C VAL A 19 -9.131 2.307 -7.843 1.00 0.00 C ATOM 259 O VAL A 19 -10.287 2.337 -7.425 1.00 0.00 O ATOM 260 CB VAL A 19 -8.537 -0.007 -8.750 1.00 0.00 C ATOM 261 CG1 VAL A 19 -8.310 -0.821 -10.033 1.00 0.00 C ATOM 262 CG2 VAL A 19 -7.353 -0.225 -7.793 1.00 0.00 C ATOM 0 H VAL A 19 -6.764 1.556 -9.495 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.652 1.511 -9.754 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.434 -0.353 -8.237 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.133 -1.865 -9.775 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -9.192 -0.749 -10.670 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.445 -0.427 -10.566 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.232 -1.291 -7.600 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.442 0.167 -8.246 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -7.544 0.294 -6.854 1.00 0.00 H new ATOM 272 N CYS A 20 -8.137 2.970 -7.231 1.00 0.00 N ATOM 273 CA CYS A 20 -8.363 3.728 -6.008 1.00 0.00 C ATOM 274 C CYS A 20 -9.255 4.951 -6.298 1.00 0.00 C ATOM 275 O CYS A 20 -8.909 5.762 -7.156 1.00 0.00 O ATOM 276 CB CYS A 20 -7.051 4.122 -5.384 1.00 0.00 C ATOM 277 SG CYS A 20 -7.109 5.049 -3.824 1.00 0.00 S ATOM 0 H CYS A 20 -7.175 2.992 -7.568 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.889 3.100 -5.288 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.473 3.213 -5.214 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.499 4.719 -6.110 1.00 0.00 H new ATOM 282 N PRO A 21 -10.394 5.098 -5.595 1.00 0.00 N ATOM 283 CA PRO A 21 -11.401 6.127 -5.828 1.00 0.00 C ATOM 284 C PRO A 21 -10.841 7.536 -6.018 1.00 0.00 C ATOM 285 O PRO A 21 -11.313 8.271 -6.883 1.00 0.00 O ATOM 286 CB PRO A 21 -12.327 6.088 -4.608 1.00 0.00 C ATOM 287 CG PRO A 21 -12.210 4.655 -4.099 1.00 0.00 C ATOM 288 CD PRO A 21 -10.798 4.232 -4.506 1.00 0.00 C ATOM 0 HA PRO A 21 -11.912 5.911 -6.767 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -12.018 6.807 -3.849 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.354 6.332 -4.879 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.347 4.603 -3.019 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.965 4.009 -4.547 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.111 4.323 -3.665 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.783 3.188 -4.818 1.00 0.00 H new ATOM 296 N VAL A 22 -9.893 7.933 -5.162 1.00 0.00 N ATOM 297 CA VAL A 22 -9.399 9.304 -5.089 1.00 0.00 C ATOM 298 C VAL A 22 -7.885 9.389 -5.293 1.00 0.00 C ATOM 299 O VAL A 22 -7.318 10.443 -5.022 1.00 0.00 O ATOM 300 CB VAL A 22 -9.836 9.945 -3.755 1.00 0.00 C ATOM 301 CG1 VAL A 22 -11.356 10.143 -3.719 1.00 0.00 C ATOM 302 CG2 VAL A 22 -9.388 9.131 -2.531 1.00 0.00 C ATOM 0 H VAL A 22 -9.446 7.303 -4.496 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.842 9.869 -5.909 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.341 10.915 -3.702 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -11.642 10.596 -2.770 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.657 10.796 -4.538 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.851 9.178 -3.824 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.723 9.629 -1.621 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.822 8.132 -2.579 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.301 9.054 -2.524 1.00 0.00 H new ATOM 312 N ASP A 23 -7.256 8.308 -5.777 1.00 0.00 N ATOM 313 CA ASP A 23 -5.810 8.170 -5.952 1.00 0.00 C ATOM 314 C ASP A 23 -5.051 8.319 -4.634 1.00 0.00 C ATOM 315 O ASP A 23 -4.992 9.387 -4.031 1.00 0.00 O ATOM 316 CB ASP A 23 -5.258 9.144 -6.995 1.00 0.00 C ATOM 317 CG ASP A 23 -3.771 8.930 -7.272 1.00 0.00 C ATOM 318 OD1 ASP A 23 -3.184 8.016 -6.651 1.00 0.00 O ATOM 319 OD2 ASP A 23 -3.245 9.695 -8.108 1.00 0.00 O ATOM 0 H ASP A 23 -7.766 7.474 -6.068 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.650 7.156 -6.320 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.817 9.030 -7.924 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.416 10.166 -6.651 1.00 0.00 H new ATOM 324 N CYS A 24 -4.470 7.220 -4.170 1.00 0.00 N ATOM 325 CA CYS A 24 -3.572 7.211 -3.026 1.00 0.00 C ATOM 326 C CYS A 24 -2.349 6.350 -3.331 1.00 0.00 C ATOM 327 O CYS A 24 -1.550 6.130 -2.425 1.00 0.00 O ATOM 328 CB CYS A 24 -4.306 6.558 -1.852 1.00 0.00 C ATOM 329 SG CYS A 24 -5.752 7.480 -1.306 1.00 0.00 S ATOM 0 H CYS A 24 -4.612 6.299 -4.584 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.265 8.232 -2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.614 5.553 -2.140 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.615 6.452 -1.015 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.958 8.480 -2.110 1.00 0.00 H new ATOM 335 N ILE A 25 -2.224 5.823 -4.556 1.00 0.00 N ATOM 336 CA ILE A 25 -1.253 4.789 -4.906 1.00 0.00 C ATOM 337 C ILE A 25 -0.070 5.373 -5.680 1.00 0.00 C ATOM 338 O ILE A 25 -0.203 5.867 -6.795 1.00 0.00 O ATOM 339 CB ILE A 25 -1.946 3.589 -5.598 1.00 0.00 C ATOM 340 CG1 ILE A 25 -3.167 3.923 -6.469 1.00 0.00 C ATOM 341 CG2 ILE A 25 -2.414 2.578 -4.534 1.00 0.00 C ATOM 342 CD1 ILE A 25 -2.836 4.786 -7.689 1.00 0.00 C ATOM 0 H ILE A 25 -2.807 6.111 -5.342 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.819 4.385 -3.991 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.182 3.195 -6.268 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.626 2.994 -6.806 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.907 4.441 -5.859 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.901 1.735 -5.023 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.554 2.221 -3.968 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.119 3.062 -3.858 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.747 4.980 -8.255 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.405 5.731 -7.360 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.120 4.262 -8.322 1.00 0.00 H new ATOM 354 N HIS A 26 1.109 5.333 -5.062 1.00 0.00 N ATOM 355 CA HIS A 26 2.303 6.012 -5.518 1.00 0.00 C ATOM 356 C HIS A 26 3.471 5.034 -5.516 1.00 0.00 C ATOM 357 O HIS A 26 3.354 3.972 -4.929 1.00 0.00 O ATOM 358 CB HIS A 26 2.548 7.118 -4.497 1.00 0.00 C ATOM 359 CG HIS A 26 1.382 8.075 -4.408 1.00 0.00 C ATOM 360 ND1 HIS A 26 0.766 8.709 -5.466 1.00 0.00 N ATOM 361 CD2 HIS A 26 0.574 8.235 -3.317 1.00 0.00 C ATOM 362 CE1 HIS A 26 -0.366 9.269 -5.005 1.00 0.00 C ATOM 363 NE2 HIS A 26 -0.520 9.017 -3.694 1.00 0.00 N ATOM 0 H HIS A 26 1.256 4.806 -4.201 1.00 0.00 H new ATOM 0 HA HIS A 26 2.198 6.407 -6.528 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.728 6.674 -3.518 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.449 7.668 -4.768 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.751 7.827 -2.333 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.057 9.842 -5.606 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.282 9.333 -3.095 1.00 0.00 H new ATOM 371 N GLU A 27 4.598 5.368 -6.138 1.00 0.00 N ATOM 372 CA GLU A 27 5.844 4.625 -5.988 1.00 0.00 C ATOM 373 C GLU A 27 6.816 5.433 -5.137 1.00 0.00 C ATOM 374 O GLU A 27 6.551 6.568 -4.743 1.00 0.00 O ATOM 375 CB GLU A 27 6.480 4.304 -7.346 1.00 0.00 C ATOM 376 CG GLU A 27 5.599 3.321 -8.097 1.00 0.00 C ATOM 377 CD GLU A 27 6.269 2.765 -9.345 1.00 0.00 C ATOM 378 OE1 GLU A 27 7.465 2.409 -9.242 1.00 0.00 O ATOM 379 OE2 GLU A 27 5.577 2.658 -10.380 1.00 0.00 O ATOM 0 H GLU A 27 4.672 6.169 -6.765 1.00 0.00 H new ATOM 0 HA GLU A 27 5.618 3.678 -5.498 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.602 5.218 -7.928 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.475 3.882 -7.203 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.334 2.497 -7.434 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.669 3.815 -8.379 1.00 0.00 H new ATOM 386 N GLY A 28 7.966 4.817 -4.890 1.00 0.00 N ATOM 387 CA GLY A 28 9.135 5.435 -4.297 1.00 0.00 C ATOM 388 C GLY A 28 10.377 4.706 -4.779 1.00 0.00 C ATOM 389 O GLY A 28 11.360 5.339 -5.157 1.00 0.00 O ATOM 0 H GLY A 28 8.110 3.831 -5.109 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.185 6.488 -4.574 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.072 5.394 -3.210 1.00 0.00 H new ATOM 393 N GLU A 29 10.300 3.372 -4.794 1.00 0.00 N ATOM 394 CA GLU A 29 11.411 2.511 -5.151 1.00 0.00 C ATOM 395 C GLU A 29 10.933 1.502 -6.203 1.00 0.00 C ATOM 396 O GLU A 29 10.879 1.829 -7.393 1.00 0.00 O ATOM 397 CB GLU A 29 12.000 1.874 -3.877 1.00 0.00 C ATOM 398 CG GLU A 29 12.573 2.915 -2.894 1.00 0.00 C ATOM 399 CD GLU A 29 11.551 3.472 -1.906 1.00 0.00 C ATOM 400 OE1 GLU A 29 10.868 2.671 -1.233 1.00 0.00 O ATOM 401 OE2 GLU A 29 11.472 4.707 -1.729 1.00 0.00 O ATOM 0 H GLU A 29 9.450 2.862 -4.554 1.00 0.00 H new ATOM 0 HA GLU A 29 12.228 3.072 -5.605 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.225 1.296 -3.374 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.788 1.175 -4.158 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.391 2.459 -2.335 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.998 3.741 -3.464 1.00 0.00 H new ATOM 408 N ASP A 30 10.573 0.286 -5.775 1.00 0.00 N ATOM 409 CA ASP A 30 10.157 -0.788 -6.670 1.00 0.00 C ATOM 410 C ASP A 30 9.050 -1.626 -6.026 1.00 0.00 C ATOM 411 O ASP A 30 9.117 -2.848 -5.889 1.00 0.00 O ATOM 412 CB ASP A 30 11.392 -1.576 -7.147 1.00 0.00 C ATOM 413 CG ASP A 30 11.268 -2.031 -8.593 1.00 0.00 C ATOM 414 OD1 ASP A 30 10.687 -1.250 -9.382 1.00 0.00 O ATOM 415 OD2 ASP A 30 11.760 -3.136 -8.909 1.00 0.00 O ATOM 0 H ASP A 30 10.564 0.023 -4.790 1.00 0.00 H new ATOM 0 HA ASP A 30 9.703 -0.385 -7.575 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.280 -0.953 -7.040 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.534 -2.446 -6.506 1.00 0.00 H new ATOM 420 N GLN A 31 8.017 -0.893 -5.617 1.00 0.00 N ATOM 421 CA GLN A 31 6.791 -1.323 -4.974 1.00 0.00 C ATOM 422 C GLN A 31 5.822 -0.157 -5.150 1.00 0.00 C ATOM 423 O GLN A 31 6.217 0.864 -5.714 1.00 0.00 O ATOM 424 CB GLN A 31 7.036 -1.617 -3.483 1.00 0.00 C ATOM 425 CG GLN A 31 8.048 -0.686 -2.797 1.00 0.00 C ATOM 426 CD GLN A 31 7.760 0.795 -3.002 1.00 0.00 C ATOM 427 OE1 GLN A 31 8.546 1.530 -3.595 1.00 0.00 O ATOM 428 NE2 GLN A 31 6.603 1.234 -2.538 1.00 0.00 N ATOM 0 H GLN A 31 8.025 0.119 -5.744 1.00 0.00 H new ATOM 0 HA GLN A 31 6.399 -2.243 -5.408 1.00 0.00 H new ATOM 0 HB2 GLN A 31 6.086 -1.550 -2.954 1.00 0.00 H new ATOM 0 HB3 GLN A 31 7.384 -2.645 -3.383 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.057 -0.900 -1.728 1.00 0.00 H new ATOM 0 HG3 GLN A 31 9.046 -0.908 -3.175 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.974 0.596 -2.050 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.339 2.211 -2.668 1.00 0.00 H new ATOM 437 N TYR A 32 4.603 -0.277 -4.623 1.00 0.00 N ATOM 438 CA TYR A 32 3.687 0.849 -4.522 1.00 0.00 C ATOM 439 C TYR A 32 3.552 1.244 -3.049 1.00 0.00 C ATOM 440 O TYR A 32 3.968 0.503 -2.155 1.00 0.00 O ATOM 441 CB TYR A 32 2.352 0.538 -5.213 1.00 0.00 C ATOM 442 CG TYR A 32 2.341 0.932 -6.679 1.00 0.00 C ATOM 443 CD1 TYR A 32 3.146 0.239 -7.603 1.00 0.00 C ATOM 444 CD2 TYR A 32 1.670 2.102 -7.080 1.00 0.00 C ATOM 445 CE1 TYR A 32 3.324 0.749 -8.901 1.00 0.00 C ATOM 446 CE2 TYR A 32 1.824 2.593 -8.387 1.00 0.00 C ATOM 447 CZ TYR A 32 2.682 1.939 -9.285 1.00 0.00 C ATOM 448 OH TYR A 32 2.973 2.517 -10.482 1.00 0.00 O ATOM 0 H TYR A 32 4.229 -1.153 -4.258 1.00 0.00 H new ATOM 0 HA TYR A 32 4.082 1.714 -5.055 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.144 -0.528 -5.127 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.549 1.063 -4.695 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.627 -0.684 -7.315 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.034 2.624 -6.380 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.955 0.226 -9.604 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.283 3.473 -8.701 1.00 0.00 H new ATOM 0 HH TYR A 32 3.915 2.787 -10.495 1.00 0.00 H new ATOM 458 N TYR A 33 3.020 2.442 -2.809 1.00 0.00 N ATOM 459 CA TYR A 33 2.851 3.089 -1.527 1.00 0.00 C ATOM 460 C TYR A 33 1.447 3.673 -1.529 1.00 0.00 C ATOM 461 O TYR A 33 1.149 4.502 -2.383 1.00 0.00 O ATOM 462 CB TYR A 33 3.907 4.209 -1.381 1.00 0.00 C ATOM 463 CG TYR A 33 5.265 3.779 -0.836 1.00 0.00 C ATOM 464 CD1 TYR A 33 5.350 2.815 0.184 1.00 0.00 C ATOM 465 CD2 TYR A 33 6.457 4.316 -1.357 1.00 0.00 C ATOM 466 CE1 TYR A 33 6.588 2.332 0.619 1.00 0.00 C ATOM 467 CE2 TYR A 33 7.693 3.731 -1.022 1.00 0.00 C ATOM 468 CZ TYR A 33 7.749 2.706 -0.062 1.00 0.00 C ATOM 469 OH TYR A 33 8.935 2.152 0.306 1.00 0.00 O ATOM 0 H TYR A 33 2.672 3.023 -3.572 1.00 0.00 H new ATOM 0 HA TYR A 33 2.980 2.396 -0.695 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.058 4.668 -2.358 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.502 4.980 -0.726 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.444 2.442 0.639 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.424 5.174 -2.012 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.646 1.675 1.474 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.599 4.070 -1.503 1.00 0.00 H new ATOM 0 HH TYR A 33 9.510 2.056 -0.482 1.00 0.00 H new ATOM 479 N ILE A 34 0.589 3.224 -0.610 1.00 0.00 N ATOM 480 CA ILE A 34 -0.731 3.781 -0.414 1.00 0.00 C ATOM 481 C ILE A 34 -0.584 4.896 0.619 1.00 0.00 C ATOM 482 O ILE A 34 -0.059 4.617 1.694 1.00 0.00 O ATOM 483 CB ILE A 34 -1.719 2.704 0.091 1.00 0.00 C ATOM 484 CG1 ILE A 34 -2.168 1.766 -1.046 1.00 0.00 C ATOM 485 CG2 ILE A 34 -2.955 3.371 0.720 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.833 0.490 -0.526 1.00 0.00 C ATOM 0 H ILE A 34 0.804 2.453 0.022 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.132 4.162 -1.353 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.198 2.108 0.841 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.865 2.296 -1.696 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.304 1.499 -1.655 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.644 2.603 1.072 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.645 3.993 1.560 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.453 3.991 -0.026 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.130 -0.135 -1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.129 -0.057 0.101 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.714 0.752 0.060 1.00 0.00 H new ATOM 498 N ASP A 35 -1.046 6.125 0.355 1.00 0.00 N ATOM 499 CA ASP A 35 -1.113 7.102 1.440 1.00 0.00 C ATOM 500 C ASP A 35 -2.171 6.619 2.442 1.00 0.00 C ATOM 501 O ASP A 35 -3.355 6.590 2.096 1.00 0.00 O ATOM 502 CB ASP A 35 -1.485 8.519 0.983 1.00 0.00 C ATOM 503 CG ASP A 35 -1.218 9.491 2.121 1.00 0.00 C ATOM 504 OD1 ASP A 35 -1.719 9.237 3.234 1.00 0.00 O ATOM 505 OD2 ASP A 35 -0.450 10.461 1.959 1.00 0.00 O ATOM 0 H ASP A 35 -1.364 6.453 -0.557 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.116 7.169 1.876 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.901 8.797 0.105 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.535 8.558 0.693 1.00 0.00 H new ATOM 510 N PRO A 36 -1.797 6.248 3.674 1.00 0.00 N ATOM 511 CA PRO A 36 -2.749 5.742 4.640 1.00 0.00 C ATOM 512 C PRO A 36 -3.726 6.837 5.054 1.00 0.00 C ATOM 513 O PRO A 36 -4.867 6.559 5.407 1.00 0.00 O ATOM 514 CB PRO A 36 -1.908 5.283 5.833 1.00 0.00 C ATOM 515 CG PRO A 36 -0.640 6.130 5.755 1.00 0.00 C ATOM 516 CD PRO A 36 -0.481 6.399 4.264 1.00 0.00 C ATOM 0 HA PRO A 36 -3.349 4.928 4.233 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.434 5.442 6.774 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.679 4.219 5.771 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.741 7.056 6.321 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.222 5.600 6.161 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.091 7.402 4.091 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.227 5.700 3.817 1.00 0.00 H new ATOM 524 N ASP A 37 -3.262 8.082 5.045 1.00 0.00 N ATOM 525 CA ASP A 37 -3.998 9.217 5.552 1.00 0.00 C ATOM 526 C ASP A 37 -4.968 9.710 4.478 1.00 0.00 C ATOM 527 O ASP A 37 -6.014 10.255 4.826 1.00 0.00 O ATOM 528 CB ASP A 37 -3.006 10.283 6.039 1.00 0.00 C ATOM 529 CG ASP A 37 -1.989 9.675 6.997 1.00 0.00 C ATOM 530 OD1 ASP A 37 -2.409 9.219 8.078 1.00 0.00 O ATOM 531 OD2 ASP A 37 -0.792 9.590 6.629 1.00 0.00 O ATOM 0 H ASP A 37 -2.343 8.327 4.676 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.608 8.947 6.414 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.491 10.724 5.186 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.546 11.089 6.537 1.00 0.00 H new ATOM 536 N VAL A 38 -4.657 9.511 3.185 1.00 0.00 N ATOM 537 CA VAL A 38 -5.621 9.817 2.127 1.00 0.00 C ATOM 538 C VAL A 38 -6.575 8.636 1.887 1.00 0.00 C ATOM 539 O VAL A 38 -7.726 8.861 1.518 1.00 0.00 O ATOM 540 CB VAL A 38 -4.935 10.312 0.837 1.00 0.00 C ATOM 541 CG1 VAL A 38 -5.970 10.854 -0.164 1.00 0.00 C ATOM 542 CG2 VAL A 38 -3.944 11.450 1.113 1.00 0.00 C ATOM 0 H VAL A 38 -3.763 9.147 2.857 1.00 0.00 H new ATOM 0 HA VAL A 38 -6.234 10.651 2.469 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.409 9.449 0.429 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.460 11.197 -1.065 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.674 10.063 -0.424 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.510 11.687 0.286 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.484 11.767 0.177 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.472 12.291 1.562 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.170 11.101 1.797 1.00 0.00 H new ATOM 552 N CYS A 39 -6.134 7.383 2.081 1.00 0.00 N ATOM 553 CA CYS A 39 -7.012 6.225 1.919 1.00 0.00 C ATOM 554 C CYS A 39 -8.233 6.315 2.848 1.00 0.00 C ATOM 555 O CYS A 39 -8.100 6.535 4.050 1.00 0.00 O ATOM 556 CB CYS A 39 -6.261 4.942 2.167 1.00 0.00 C ATOM 557 SG CYS A 39 -7.302 3.465 2.115 1.00 0.00 S ATOM 0 H CYS A 39 -5.177 7.152 2.349 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.368 6.226 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.471 4.845 1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.775 4.999 3.141 1.00 0.00 H new ATOM 562 N ILE A 40 -9.433 6.125 2.286 1.00 0.00 N ATOM 563 CA ILE A 40 -10.705 6.207 3.000 1.00 0.00 C ATOM 564 C ILE A 40 -11.280 4.808 3.285 1.00 0.00 C ATOM 565 O ILE A 40 -12.496 4.628 3.287 1.00 0.00 O ATOM 566 CB ILE A 40 -11.683 7.101 2.206 1.00 0.00 C ATOM 567 CG1 ILE A 40 -11.875 6.591 0.764 1.00 0.00 C ATOM 568 CG2 ILE A 40 -11.193 8.556 2.207 1.00 0.00 C ATOM 569 CD1 ILE A 40 -13.048 7.272 0.054 1.00 0.00 C ATOM 0 H ILE A 40 -9.545 5.904 1.296 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.543 6.667 3.975 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.654 7.056 2.700 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -10.961 6.763 0.196 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -12.041 5.514 0.782 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -11.891 9.175 1.644 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.132 8.919 3.233 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -10.207 8.608 1.745 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -13.140 6.877 -0.958 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -13.969 7.078 0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -12.872 8.347 0.009 1.00 0.00 H new ATOM 581 N ASP A 41 -10.408 3.820 3.517 1.00 0.00 N ATOM 582 CA ASP A 41 -10.747 2.430 3.840 1.00 0.00 C ATOM 583 C ASP A 41 -11.833 1.843 2.939 1.00 0.00 C ATOM 584 O ASP A 41 -12.716 1.110 3.384 1.00 0.00 O ATOM 585 CB ASP A 41 -11.073 2.276 5.333 1.00 0.00 C ATOM 586 CG ASP A 41 -9.810 2.304 6.160 1.00 0.00 C ATOM 587 OD1 ASP A 41 -8.877 1.495 5.959 1.00 0.00 O ATOM 588 OD2 ASP A 41 -9.616 3.181 7.016 1.00 0.00 O ATOM 0 H ASP A 41 -9.400 3.975 3.483 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.858 1.835 3.631 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.739 3.079 5.650 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.602 1.338 5.500 1.00 0.00 H new ATOM 593 N CYS A 42 -11.729 2.122 1.641 1.00 0.00 N ATOM 594 CA CYS A 42 -12.664 1.604 0.656 1.00 0.00 C ATOM 595 C CYS A 42 -12.456 0.102 0.387 1.00 0.00 C ATOM 596 O CYS A 42 -13.369 -0.587 -0.069 1.00 0.00 O ATOM 597 CB CYS A 42 -12.551 2.416 -0.608 1.00 0.00 C ATOM 598 SG CYS A 42 -11.407 1.767 -1.840 1.00 0.00 S ATOM 0 H CYS A 42 -10.995 2.712 1.248 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.674 1.699 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.540 2.494 -1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -12.240 3.427 -0.344 1.00 0.00 H new ATOM 603 N GLY A 43 -11.245 -0.397 0.656 1.00 0.00 N ATOM 604 CA GLY A 43 -10.798 -1.726 0.277 1.00 0.00 C ATOM 605 C GLY A 43 -10.374 -1.768 -1.196 1.00 0.00 C ATOM 606 O GLY A 43 -9.757 -0.831 -1.716 1.00 0.00 O ATOM 0 H GLY A 43 -10.534 0.134 1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.961 -2.025 0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -11.599 -2.445 0.448 1.00 0.00 H new ATOM 610 N ALA A 44 -10.701 -2.868 -1.877 1.00 0.00 N ATOM 611 CA ALA A 44 -10.509 -3.056 -3.314 1.00 0.00 C ATOM 612 C ALA A 44 -9.043 -3.344 -3.641 1.00 0.00 C ATOM 613 O ALA A 44 -8.722 -4.451 -4.066 1.00 0.00 O ATOM 614 CB ALA A 44 -11.074 -1.884 -4.142 1.00 0.00 C ATOM 0 H ALA A 44 -11.122 -3.680 -1.426 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.086 -3.933 -3.605 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.906 -2.073 -5.202 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -12.144 -1.789 -3.956 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -10.572 -0.960 -3.854 1.00 0.00 H new ATOM 620 N CYS A 45 -8.155 -2.366 -3.435 1.00 0.00 N ATOM 621 CA CYS A 45 -6.723 -2.472 -3.711 1.00 0.00 C ATOM 622 C CYS A 45 -6.149 -3.756 -3.080 1.00 0.00 C ATOM 623 O CYS A 45 -5.521 -4.573 -3.756 1.00 0.00 O ATOM 624 CB CYS A 45 -6.035 -1.191 -3.295 1.00 0.00 C ATOM 625 SG CYS A 45 -6.200 -0.724 -1.553 1.00 0.00 S ATOM 0 H CYS A 45 -8.422 -1.455 -3.062 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.537 -2.578 -4.780 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.974 -1.281 -3.526 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.426 -0.378 -3.906 1.00 0.00 H new ATOM 630 N GLU A 46 -6.448 -3.967 -1.798 1.00 0.00 N ATOM 631 CA GLU A 46 -6.224 -5.195 -1.038 1.00 0.00 C ATOM 632 C GLU A 46 -6.546 -6.463 -1.836 1.00 0.00 C ATOM 633 O GLU A 46 -5.720 -7.370 -1.920 1.00 0.00 O ATOM 634 CB GLU A 46 -7.051 -5.155 0.264 1.00 0.00 C ATOM 635 CG GLU A 46 -8.337 -4.316 0.125 1.00 0.00 C ATOM 636 CD GLU A 46 -9.560 -4.900 0.808 1.00 0.00 C ATOM 637 OE1 GLU A 46 -9.443 -5.263 2.000 1.00 0.00 O ATOM 638 OE2 GLU A 46 -10.603 -4.915 0.114 1.00 0.00 O ATOM 0 H GLU A 46 -6.880 -3.239 -1.228 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.160 -5.241 -0.805 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.315 -6.172 0.554 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.439 -4.744 1.066 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.151 -3.323 0.533 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -8.557 -4.189 -0.935 1.00 0.00 H new ATOM 645 N ALA A 47 -7.759 -6.544 -2.386 1.00 0.00 N ATOM 646 CA ALA A 47 -8.210 -7.701 -3.144 1.00 0.00 C ATOM 647 C ALA A 47 -7.532 -7.743 -4.515 1.00 0.00 C ATOM 648 O ALA A 47 -7.266 -8.821 -5.043 1.00 0.00 O ATOM 649 CB ALA A 47 -9.735 -7.669 -3.275 1.00 0.00 C ATOM 0 H ALA A 47 -8.456 -5.802 -2.315 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.930 -8.611 -2.613 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -10.070 -8.537 -3.843 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -10.186 -7.689 -2.283 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -10.037 -6.758 -3.792 1.00 0.00 H new ATOM 655 N VAL A 48 -7.263 -6.574 -5.103 1.00 0.00 N ATOM 656 CA VAL A 48 -6.593 -6.470 -6.384 1.00 0.00 C ATOM 657 C VAL A 48 -5.173 -7.038 -6.306 1.00 0.00 C ATOM 658 O VAL A 48 -4.751 -7.675 -7.267 1.00 0.00 O ATOM 659 CB VAL A 48 -6.669 -5.024 -6.909 1.00 0.00 C ATOM 660 CG1 VAL A 48 -5.651 -4.746 -8.016 1.00 0.00 C ATOM 661 CG2 VAL A 48 -8.090 -4.696 -7.407 1.00 0.00 C ATOM 0 H VAL A 48 -7.509 -5.673 -4.694 1.00 0.00 H new ATOM 0 HA VAL A 48 -7.109 -7.086 -7.121 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.422 -4.376 -6.068 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.749 -3.713 -8.349 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.644 -4.910 -7.634 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -5.834 -5.417 -8.856 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.119 -3.670 -7.773 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -8.359 -5.377 -8.214 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -8.798 -4.809 -6.586 1.00 0.00 H new ATOM 671 N CYS A 49 -4.435 -6.844 -5.205 1.00 0.00 N ATOM 672 CA CYS A 49 -3.137 -7.504 -5.043 1.00 0.00 C ATOM 673 C CYS A 49 -3.367 -9.019 -4.870 1.00 0.00 C ATOM 674 O CYS A 49 -3.800 -9.442 -3.795 1.00 0.00 O ATOM 675 CB CYS A 49 -2.376 -6.926 -3.864 1.00 0.00 C ATOM 676 SG CYS A 49 -0.619 -7.301 -3.798 1.00 0.00 S ATOM 0 H CYS A 49 -4.710 -6.245 -4.426 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.528 -7.332 -5.931 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.496 -5.843 -3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.839 -7.288 -2.946 1.00 0.00 H new ATOM 681 N PRO A 50 -3.042 -9.891 -5.848 1.00 0.00 N ATOM 682 CA PRO A 50 -3.385 -11.313 -5.784 1.00 0.00 C ATOM 683 C PRO A 50 -2.537 -12.094 -4.765 1.00 0.00 C ATOM 684 O PRO A 50 -2.550 -13.323 -4.756 1.00 0.00 O ATOM 685 CB PRO A 50 -3.170 -11.831 -7.209 1.00 0.00 C ATOM 686 CG PRO A 50 -2.028 -10.955 -7.726 1.00 0.00 C ATOM 687 CD PRO A 50 -2.290 -9.603 -7.060 1.00 0.00 C ATOM 0 HA PRO A 50 -4.410 -11.452 -5.439 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -2.904 -12.888 -7.218 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -4.068 -11.723 -7.817 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -1.054 -11.358 -7.448 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -2.042 -10.877 -8.813 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.354 -9.095 -6.827 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.853 -8.945 -7.722 1.00 0.00 H new ATOM 695 N VAL A 51 -1.790 -11.381 -3.923 1.00 0.00 N ATOM 696 CA VAL A 51 -0.903 -11.878 -2.890 1.00 0.00 C ATOM 697 C VAL A 51 -1.426 -11.402 -1.527 1.00 0.00 C ATOM 698 O VAL A 51 -1.147 -12.026 -0.506 1.00 0.00 O ATOM 699 CB VAL A 51 0.542 -11.398 -3.184 1.00 0.00 C ATOM 700 CG1 VAL A 51 0.716 -10.824 -4.602 1.00 0.00 C ATOM 701 CG2 VAL A 51 1.035 -10.315 -2.220 1.00 0.00 C ATOM 0 H VAL A 51 -1.795 -10.361 -3.954 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.879 -12.968 -2.873 1.00 0.00 H new ATOM 0 HB VAL A 51 1.129 -12.308 -3.064 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.749 -10.507 -4.742 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.469 -11.590 -5.337 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.053 -9.968 -4.732 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.052 -10.027 -2.485 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.383 -9.444 -2.287 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.021 -10.701 -1.201 1.00 0.00 H new ATOM 711 N SER A 52 -2.161 -10.280 -1.497 1.00 0.00 N ATOM 712 CA SER A 52 -2.558 -9.612 -0.270 1.00 0.00 C ATOM 713 C SER A 52 -1.318 -9.175 0.532 1.00 0.00 C ATOM 714 O SER A 52 -1.128 -9.560 1.682 1.00 0.00 O ATOM 715 CB SER A 52 -3.563 -10.488 0.506 1.00 0.00 C ATOM 716 OG SER A 52 -4.731 -9.745 0.802 1.00 0.00 O ATOM 0 H SER A 52 -2.495 -9.813 -2.340 1.00 0.00 H new ATOM 0 HA SER A 52 -3.089 -8.687 -0.493 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.822 -11.367 -0.084 1.00 0.00 H new ATOM 0 HB3 SER A 52 -3.107 -10.847 1.429 1.00 0.00 H new ATOM 0 HG SER A 52 -5.363 -10.311 1.293 1.00 0.00 H new ATOM 722 N ALA A 53 -0.469 -8.342 -0.084 1.00 0.00 N ATOM 723 CA ALA A 53 0.657 -7.683 0.587 1.00 0.00 C ATOM 724 C ALA A 53 0.198 -6.425 1.333 1.00 0.00 C ATOM 725 O ALA A 53 0.962 -5.823 2.092 1.00 0.00 O ATOM 726 CB ALA A 53 1.716 -7.297 -0.449 1.00 0.00 C ATOM 0 H ALA A 53 -0.546 -8.105 -1.073 1.00 0.00 H new ATOM 0 HA ALA A 53 1.077 -8.381 1.311 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.552 -6.807 0.050 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.071 -8.193 -0.957 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.280 -6.615 -1.179 1.00 0.00 H new ATOM 732 N ILE A 54 -1.039 -6.007 1.062 1.00 0.00 N ATOM 733 CA ILE A 54 -1.673 -4.836 1.623 1.00 0.00 C ATOM 734 C ILE A 54 -2.384 -5.273 2.896 1.00 0.00 C ATOM 735 O ILE A 54 -3.168 -6.219 2.864 1.00 0.00 O ATOM 736 CB ILE A 54 -2.663 -4.263 0.594 1.00 0.00 C ATOM 737 CG1 ILE A 54 -1.947 -4.074 -0.754 1.00 0.00 C ATOM 738 CG2 ILE A 54 -3.247 -2.948 1.122 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.774 -3.381 -1.837 1.00 0.00 C ATOM 0 H ILE A 54 -1.647 -6.507 0.413 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.950 -4.056 1.861 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.491 -4.955 0.438 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.038 -3.496 -0.587 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.639 -5.052 -1.124 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.948 -2.543 0.393 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.767 -3.132 2.062 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.441 -2.233 1.287 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.182 -3.295 -2.748 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.670 -3.967 -2.041 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.060 -2.386 -1.495 1.00 0.00 H new ATOM 751 N TYR A 55 -2.119 -4.593 4.010 1.00 0.00 N ATOM 752 CA TYR A 55 -2.750 -4.857 5.285 1.00 0.00 C ATOM 753 C TYR A 55 -3.154 -3.523 5.888 1.00 0.00 C ATOM 754 O TYR A 55 -2.720 -2.477 5.413 1.00 0.00 O ATOM 755 CB TYR A 55 -1.727 -5.542 6.181 1.00 0.00 C ATOM 756 CG TYR A 55 -1.327 -6.928 5.723 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.269 -7.971 5.758 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.057 -7.148 5.157 1.00 0.00 C ATOM 759 CE1 TYR A 55 -1.944 -9.230 5.226 1.00 0.00 C ATOM 760 CE2 TYR A 55 0.267 -8.407 4.627 1.00 0.00 C ATOM 761 CZ TYR A 55 -0.678 -9.445 4.659 1.00 0.00 C ATOM 762 OH TYR A 55 -0.409 -10.628 4.044 1.00 0.00 O ATOM 0 H TYR A 55 -1.444 -3.829 4.043 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.628 -5.494 5.176 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.835 -4.919 6.236 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.132 -5.609 7.191 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.243 -7.804 6.194 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.668 -6.348 5.130 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.667 -10.032 5.253 1.00 0.00 H new ATOM 0 HE2 TYR A 55 1.242 -8.577 4.195 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.592 -10.547 3.085 1.00 0.00 H new ATOM 772 N HIS A 56 -3.954 -3.539 6.951 1.00 0.00 N ATOM 773 CA HIS A 56 -4.196 -2.318 7.697 1.00 0.00 C ATOM 774 C HIS A 56 -2.892 -1.884 8.346 1.00 0.00 C ATOM 775 O HIS A 56 -2.128 -2.742 8.794 1.00 0.00 O ATOM 776 CB HIS A 56 -5.256 -2.549 8.773 1.00 0.00 C ATOM 777 CG HIS A 56 -5.930 -1.277 9.209 1.00 0.00 C ATOM 778 ND1 HIS A 56 -5.784 -0.654 10.426 1.00 0.00 N ATOM 779 CD2 HIS A 56 -6.727 -0.489 8.427 1.00 0.00 C ATOM 780 CE1 HIS A 56 -6.472 0.499 10.374 1.00 0.00 C ATOM 781 NE2 HIS A 56 -7.054 0.648 9.172 1.00 0.00 N ATOM 0 H HIS A 56 -4.434 -4.366 7.306 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.559 -1.544 7.021 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.007 -3.242 8.394 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.792 -3.024 9.638 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -5.251 -1.003 11.222 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -7.046 -0.705 7.418 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -6.547 1.208 11.186 1.00 0.00 H new ATOM 789 N GLU A 57 -2.634 -0.579 8.443 1.00 0.00 N ATOM 790 CA GLU A 57 -1.411 -0.131 9.069 1.00 0.00 C ATOM 791 C GLU A 57 -1.190 -0.715 10.461 1.00 0.00 C ATOM 792 O GLU A 57 -0.083 -1.115 10.818 1.00 0.00 O ATOM 793 CB GLU A 57 -1.322 1.385 9.017 1.00 0.00 C ATOM 794 CG GLU A 57 -2.410 2.101 9.783 1.00 0.00 C ATOM 795 CD GLU A 57 -2.078 3.581 9.923 1.00 0.00 C ATOM 796 OE1 GLU A 57 -1.113 3.891 10.654 1.00 0.00 O ATOM 797 OE2 GLU A 57 -2.735 4.410 9.264 1.00 0.00 O ATOM 0 H GLU A 57 -3.245 0.163 8.102 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.576 -0.527 8.491 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.354 1.694 9.411 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.358 1.703 7.975 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.363 1.983 9.268 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.523 1.653 10.770 1.00 0.00 H new ATOM 804 N ASP A 58 -2.281 -0.817 11.210 1.00 0.00 N ATOM 805 CA ASP A 58 -2.287 -1.451 12.516 1.00 0.00 C ATOM 806 C ASP A 58 -1.796 -2.894 12.448 1.00 0.00 C ATOM 807 O ASP A 58 -1.035 -3.351 13.303 1.00 0.00 O ATOM 808 CB ASP A 58 -3.690 -1.401 13.114 1.00 0.00 C ATOM 809 CG ASP A 58 -3.698 -2.025 14.499 1.00 0.00 C ATOM 810 OD1 ASP A 58 -2.997 -1.470 15.371 1.00 0.00 O ATOM 811 OD2 ASP A 58 -4.396 -3.050 14.643 1.00 0.00 O ATOM 0 H ASP A 58 -3.192 -0.458 10.923 1.00 0.00 H new ATOM 0 HA ASP A 58 -1.599 -0.899 13.156 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -4.031 -0.367 13.172 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -4.388 -1.931 12.465 1.00 0.00 H new ATOM 816 N PHE A 59 -2.226 -3.600 11.404 1.00 0.00 N ATOM 817 CA PHE A 59 -2.052 -5.032 11.281 1.00 0.00 C ATOM 818 C PHE A 59 -0.623 -5.363 10.869 1.00 0.00 C ATOM 819 O PHE A 59 -0.108 -6.421 11.220 1.00 0.00 O ATOM 820 CB PHE A 59 -3.039 -5.564 10.240 1.00 0.00 C ATOM 821 CG PHE A 59 -4.525 -5.512 10.557 1.00 0.00 C ATOM 822 CD1 PHE A 59 -5.017 -4.974 11.765 1.00 0.00 C ATOM 823 CD2 PHE A 59 -5.434 -5.987 9.592 1.00 0.00 C ATOM 824 CE1 PHE A 59 -6.400 -4.864 11.978 1.00 0.00 C ATOM 825 CE2 PHE A 59 -6.819 -5.885 9.810 1.00 0.00 C ATOM 826 CZ PHE A 59 -7.303 -5.312 10.998 1.00 0.00 C ATOM 0 H PHE A 59 -2.712 -3.180 10.612 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.244 -5.504 12.245 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.877 -5.009 9.316 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.779 -6.603 10.037 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.327 -4.646 12.528 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -5.065 -6.432 8.680 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -6.771 -4.434 12.897 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -7.511 -6.247 9.064 1.00 0.00 H new ATOM 0 HZ PHE A 59 -8.367 -5.216 11.158 1.00 0.00 H new ATOM 836 N VAL A 60 0.011 -4.477 10.100 1.00 0.00 N ATOM 837 CA VAL A 60 1.393 -4.666 9.693 1.00 0.00 C ATOM 838 C VAL A 60 2.282 -4.840 10.939 1.00 0.00 C ATOM 839 O VAL A 60 2.211 -3.995 11.832 1.00 0.00 O ATOM 840 CB VAL A 60 1.826 -3.487 8.805 1.00 0.00 C ATOM 841 CG1 VAL A 60 3.332 -3.545 8.545 1.00 0.00 C ATOM 842 CG2 VAL A 60 1.060 -3.583 7.480 1.00 0.00 C ATOM 0 H VAL A 60 -0.417 -3.621 9.748 1.00 0.00 H new ATOM 0 HA VAL A 60 1.500 -5.574 9.100 1.00 0.00 H new ATOM 0 HB VAL A 60 1.604 -2.543 9.302 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.625 -2.705 7.915 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.867 -3.492 9.493 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.578 -4.480 8.041 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.350 -2.756 6.831 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.296 -4.528 6.991 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.011 -3.533 7.675 1.00 0.00 H new ATOM 852 N PRO A 61 3.099 -5.908 11.034 1.00 0.00 N ATOM 853 CA PRO A 61 4.018 -6.113 12.148 1.00 0.00 C ATOM 854 C PRO A 61 4.932 -4.907 12.378 1.00 0.00 C ATOM 855 O PRO A 61 5.342 -4.247 11.427 1.00 0.00 O ATOM 856 CB PRO A 61 4.841 -7.352 11.786 1.00 0.00 C ATOM 857 CG PRO A 61 3.914 -8.137 10.862 1.00 0.00 C ATOM 858 CD PRO A 61 3.158 -7.038 10.119 1.00 0.00 C ATOM 0 HA PRO A 61 3.465 -6.243 13.078 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.772 -7.084 11.287 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.108 -7.929 12.671 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.473 -8.776 10.178 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.239 -8.784 11.422 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.670 -6.767 9.196 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.157 -7.370 9.843 1.00 0.00 H new ATOM 866 N GLU A 62 5.257 -4.623 13.637 1.00 0.00 N ATOM 867 CA GLU A 62 6.098 -3.567 14.133 1.00 0.00 C ATOM 868 C GLU A 62 7.382 -3.397 13.309 1.00 0.00 C ATOM 869 O GLU A 62 7.728 -2.279 12.935 1.00 0.00 O ATOM 870 CB GLU A 62 6.368 -3.971 15.584 1.00 0.00 C ATOM 871 CG GLU A 62 5.250 -3.544 16.552 1.00 0.00 C ATOM 872 CD GLU A 62 3.872 -4.061 16.158 1.00 0.00 C ATOM 873 OE1 GLU A 62 3.792 -5.246 15.773 1.00 0.00 O ATOM 874 OE2 GLU A 62 2.928 -3.241 16.156 1.00 0.00 O ATOM 0 H GLU A 62 4.895 -5.192 14.402 1.00 0.00 H new ATOM 0 HA GLU A 62 5.626 -2.587 14.060 1.00 0.00 H new ATOM 0 HB2 GLU A 62 6.491 -5.053 15.636 1.00 0.00 H new ATOM 0 HB3 GLU A 62 7.309 -3.527 15.908 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.491 -3.902 17.553 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.220 -2.456 16.602 1.00 0.00 H new ATOM 881 N GLU A 63 8.066 -4.491 12.980 1.00 0.00 N ATOM 882 CA GLU A 63 9.213 -4.489 12.081 1.00 0.00 C ATOM 883 C GLU A 63 8.903 -3.678 10.816 1.00 0.00 C ATOM 884 O GLU A 63 9.675 -2.814 10.394 1.00 0.00 O ATOM 885 CB GLU A 63 9.585 -5.930 11.709 1.00 0.00 C ATOM 886 CG GLU A 63 9.840 -6.845 12.919 1.00 0.00 C ATOM 887 CD GLU A 63 8.617 -7.669 13.325 1.00 0.00 C ATOM 888 OE1 GLU A 63 7.550 -7.047 13.520 1.00 0.00 O ATOM 889 OE2 GLU A 63 8.772 -8.904 13.423 1.00 0.00 O ATOM 0 H GLU A 63 7.833 -5.417 13.338 1.00 0.00 H new ATOM 0 HA GLU A 63 10.057 -4.023 12.590 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.783 -6.357 11.107 1.00 0.00 H new ATOM 0 HB3 GLU A 63 10.478 -5.914 11.085 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.664 -7.520 12.687 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.156 -6.236 13.766 1.00 0.00 H new ATOM 896 N TRP A 64 7.749 -3.966 10.217 1.00 0.00 N ATOM 897 CA TRP A 64 7.286 -3.371 8.980 1.00 0.00 C ATOM 898 C TRP A 64 6.443 -2.114 9.215 1.00 0.00 C ATOM 899 O TRP A 64 6.183 -1.395 8.253 1.00 0.00 O ATOM 900 CB TRP A 64 6.548 -4.434 8.157 1.00 0.00 C ATOM 901 CG TRP A 64 7.375 -5.527 7.539 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.721 -5.531 7.376 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.902 -6.762 6.912 1.00 0.00 C ATOM 904 NE1 TRP A 64 9.102 -6.667 6.695 1.00 0.00 N ATOM 905 CE2 TRP A 64 8.029 -7.469 6.404 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.633 -7.340 6.680 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.916 -8.677 5.705 1.00 0.00 C ATOM 908 CZ3 TRP A 64 5.503 -8.540 5.951 1.00 0.00 C ATOM 909 CH2 TRP A 64 6.641 -9.190 5.439 1.00 0.00 C ATOM 0 H TRP A 64 7.092 -4.646 10.600 1.00 0.00 H new ATOM 0 HA TRP A 64 8.149 -3.028 8.409 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.801 -4.899 8.800 1.00 0.00 H new ATOM 0 HB3 TRP A 64 6.009 -3.926 7.357 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.392 -4.761 7.726 1.00 0.00 H new ATOM 0 HE1 TRP A 64 10.065 -6.885 6.439 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.749 -6.855 7.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.799 -9.205 5.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 4.523 -8.963 5.785 1.00 0.00 H new ATOM 0 HH2 TRP A 64 6.531 -10.083 4.842 1.00 0.00 H new ATOM 920 N LYS A 65 6.071 -1.763 10.454 1.00 0.00 N ATOM 921 CA LYS A 65 5.467 -0.484 10.756 1.00 0.00 C ATOM 922 C LYS A 65 6.407 0.658 10.326 1.00 0.00 C ATOM 923 O LYS A 65 5.953 1.763 10.030 1.00 0.00 O ATOM 924 CB LYS A 65 5.050 -0.464 12.227 1.00 0.00 C ATOM 925 CG LYS A 65 3.695 -1.159 12.451 1.00 0.00 C ATOM 926 CD LYS A 65 3.089 -0.803 13.820 1.00 0.00 C ATOM 927 CE LYS A 65 1.618 -1.241 13.956 1.00 0.00 C ATOM 928 NZ LYS A 65 1.455 -2.705 14.049 1.00 0.00 N ATOM 0 H LYS A 65 6.186 -2.368 11.267 1.00 0.00 H new ATOM 0 HA LYS A 65 4.553 -0.327 10.183 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.814 -0.957 12.827 1.00 0.00 H new ATOM 0 HB3 LYS A 65 4.990 0.568 12.573 1.00 0.00 H new ATOM 0 HG2 LYS A 65 3.003 -0.869 11.661 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.825 -2.239 12.381 1.00 0.00 H new ATOM 0 HD2 LYS A 65 3.678 -1.275 14.606 1.00 0.00 H new ATOM 0 HD3 LYS A 65 3.158 0.274 13.973 1.00 0.00 H new ATOM 0 HE2 LYS A 65 1.188 -0.777 14.843 1.00 0.00 H new ATOM 0 HE3 LYS A 65 1.055 -0.873 13.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 0.456 -2.953 13.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 2.038 -3.166 13.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.756 -3.029 14.991 1.00 0.00 H new ATOM 942 N SER A 66 7.706 0.380 10.197 1.00 0.00 N ATOM 943 CA SER A 66 8.650 1.286 9.562 1.00 0.00 C ATOM 944 C SER A 66 8.107 1.763 8.202 1.00 0.00 C ATOM 945 O SER A 66 8.148 2.952 7.882 1.00 0.00 O ATOM 946 CB SER A 66 9.991 0.572 9.408 1.00 0.00 C ATOM 947 OG SER A 66 10.327 -0.105 10.606 1.00 0.00 O ATOM 0 H SER A 66 8.129 -0.485 10.533 1.00 0.00 H new ATOM 0 HA SER A 66 8.790 2.171 10.182 1.00 0.00 H new ATOM 0 HB2 SER A 66 9.940 -0.138 8.583 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.769 1.294 9.160 1.00 0.00 H new ATOM 0 HG SER A 66 10.093 -1.053 10.523 1.00 0.00 H new ATOM 953 N TYR A 67 7.549 0.842 7.406 1.00 0.00 N ATOM 954 CA TYR A 67 6.917 1.209 6.151 1.00 0.00 C ATOM 955 C TYR A 67 5.678 2.062 6.379 1.00 0.00 C ATOM 956 O TYR A 67 5.389 2.896 5.537 1.00 0.00 O ATOM 957 CB TYR A 67 6.508 0.007 5.299 1.00 0.00 C ATOM 958 CG TYR A 67 7.645 -0.792 4.691 1.00 0.00 C ATOM 959 CD1 TYR A 67 8.256 -0.336 3.510 1.00 0.00 C ATOM 960 CD2 TYR A 67 8.024 -2.032 5.237 1.00 0.00 C ATOM 961 CE1 TYR A 67 9.224 -1.125 2.866 1.00 0.00 C ATOM 962 CE2 TYR A 67 9.014 -2.807 4.608 1.00 0.00 C ATOM 963 CZ TYR A 67 9.606 -2.361 3.413 1.00 0.00 C ATOM 964 OH TYR A 67 10.544 -3.110 2.770 1.00 0.00 O ATOM 0 H TYR A 67 7.527 -0.156 7.615 1.00 0.00 H new ATOM 0 HA TYR A 67 7.679 1.772 5.613 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.908 -0.663 5.915 1.00 0.00 H new ATOM 0 HB3 TYR A 67 5.866 0.360 4.492 1.00 0.00 H new ATOM 0 HD1 TYR A 67 7.981 0.623 3.097 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.553 -2.389 6.141 1.00 0.00 H new ATOM 0 HE1 TYR A 67 9.676 -0.780 1.948 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.320 -3.747 5.043 1.00 0.00 H new ATOM 0 HH TYR A 67 10.691 -3.944 3.263 1.00 0.00 H new ATOM 974 N ILE A 68 4.906 1.875 7.448 1.00 0.00 N ATOM 975 CA ILE A 68 3.726 2.685 7.684 1.00 0.00 C ATOM 976 C ILE A 68 4.197 4.121 7.890 1.00 0.00 C ATOM 977 O ILE A 68 3.671 5.049 7.276 1.00 0.00 O ATOM 978 CB ILE A 68 2.945 2.094 8.869 1.00 0.00 C ATOM 979 CG1 ILE A 68 2.103 0.884 8.445 1.00 0.00 C ATOM 980 CG2 ILE A 68 2.045 3.132 9.532 1.00 0.00 C ATOM 981 CD1 ILE A 68 2.839 -0.165 7.616 1.00 0.00 C ATOM 0 H ILE A 68 5.082 1.168 8.161 1.00 0.00 H new ATOM 0 HA ILE A 68 3.032 2.687 6.844 1.00 0.00 H new ATOM 0 HB ILE A 68 3.691 1.768 9.593 1.00 0.00 H new ATOM 0 HG12 ILE A 68 1.709 0.404 9.341 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.247 1.241 7.872 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.512 2.673 10.364 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.653 3.957 9.902 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.326 3.509 8.804 1.00 0.00 H new ATOM 0 HD11 ILE A 68 2.156 -0.978 7.368 1.00 0.00 H new ATOM 0 HD12 ILE A 68 3.209 0.291 6.698 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.678 -0.559 8.189 1.00 0.00 H new ATOM 993 N GLN A 69 5.237 4.295 8.709 1.00 0.00 N ATOM 994 CA GLN A 69 5.841 5.602 8.896 1.00 0.00 C ATOM 995 C GLN A 69 6.304 6.183 7.554 1.00 0.00 C ATOM 996 O GLN A 69 6.049 7.352 7.278 1.00 0.00 O ATOM 997 CB GLN A 69 6.969 5.511 9.932 1.00 0.00 C ATOM 998 CG GLN A 69 7.498 6.889 10.352 1.00 0.00 C ATOM 999 CD GLN A 69 6.421 7.765 10.981 1.00 0.00 C ATOM 1000 OE1 GLN A 69 6.110 7.629 12.160 1.00 0.00 O ATOM 1001 NE2 GLN A 69 5.836 8.670 10.202 1.00 0.00 N ATOM 0 H GLN A 69 5.672 3.546 9.248 1.00 0.00 H new ATOM 0 HA GLN A 69 5.098 6.296 9.289 1.00 0.00 H new ATOM 0 HB2 GLN A 69 6.606 4.981 10.813 1.00 0.00 H new ATOM 0 HB3 GLN A 69 7.788 4.921 9.521 1.00 0.00 H new ATOM 0 HG2 GLN A 69 8.315 6.759 11.061 1.00 0.00 H new ATOM 0 HG3 GLN A 69 7.910 7.397 9.480 1.00 0.00 H new ATOM 0 HE21 GLN A 69 6.116 8.760 9.225 1.00 0.00 H new ATOM 0 HE22 GLN A 69 5.107 9.275 10.581 1.00 0.00 H new ATOM 1010 N LYS A 70 6.950 5.379 6.703 1.00 0.00 N ATOM 1011 CA LYS A 70 7.388 5.821 5.380 1.00 0.00 C ATOM 1012 C LYS A 70 6.207 6.257 4.526 1.00 0.00 C ATOM 1013 O LYS A 70 6.218 7.332 3.935 1.00 0.00 O ATOM 1014 CB LYS A 70 8.161 4.688 4.690 1.00 0.00 C ATOM 1015 CG LYS A 70 8.712 5.016 3.292 1.00 0.00 C ATOM 1016 CD LYS A 70 10.028 4.252 3.067 1.00 0.00 C ATOM 1017 CE LYS A 70 10.851 4.812 1.902 1.00 0.00 C ATOM 1018 NZ LYS A 70 10.253 4.559 0.579 1.00 0.00 N ATOM 0 H LYS A 70 7.182 4.408 6.913 1.00 0.00 H new ATOM 0 HA LYS A 70 8.043 6.684 5.501 1.00 0.00 H new ATOM 0 HB2 LYS A 70 8.994 4.398 5.330 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.505 3.822 4.608 1.00 0.00 H new ATOM 0 HG2 LYS A 70 7.984 4.741 2.529 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.881 6.089 3.199 1.00 0.00 H new ATOM 0 HD2 LYS A 70 10.625 4.290 3.978 1.00 0.00 H new ATOM 0 HD3 LYS A 70 9.805 3.202 2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 70 10.971 5.887 2.037 1.00 0.00 H new ATOM 0 HE3 LYS A 70 11.849 4.374 1.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 10.894 4.904 -0.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 10.100 3.538 0.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 9.342 5.056 0.509 1.00 0.00 H new ATOM 1032 N ASN A 71 5.196 5.402 4.450 1.00 0.00 N ATOM 1033 CA ASN A 71 3.990 5.652 3.681 1.00 0.00 C ATOM 1034 C ASN A 71 3.316 6.947 4.156 1.00 0.00 C ATOM 1035 O ASN A 71 2.814 7.719 3.345 1.00 0.00 O ATOM 1036 CB ASN A 71 3.014 4.480 3.801 1.00 0.00 C ATOM 1037 CG ASN A 71 3.226 3.341 2.811 1.00 0.00 C ATOM 1038 OD1 ASN A 71 2.542 3.247 1.794 1.00 0.00 O ATOM 1039 ND2 ASN A 71 4.130 2.418 3.122 1.00 0.00 N ATOM 0 H ASN A 71 5.193 4.502 4.929 1.00 0.00 H new ATOM 0 HA ASN A 71 4.271 5.760 2.633 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.082 4.076 4.811 1.00 0.00 H new ATOM 0 HB3 ASN A 71 2.000 4.861 3.677 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.267 1.612 2.512 1.00 0.00 H new ATOM 0 HD22 ASN A 71 4.687 2.515 3.971 1.00 0.00 H new ATOM 1046 N ARG A 72 3.299 7.190 5.471 1.00 0.00 N ATOM 1047 CA ARG A 72 2.761 8.393 6.070 1.00 0.00 C ATOM 1048 C ARG A 72 3.532 9.590 5.551 1.00 0.00 C ATOM 1049 O ARG A 72 2.956 10.517 4.982 1.00 0.00 O ATOM 1050 CB ARG A 72 2.945 8.293 7.583 1.00 0.00 C ATOM 1051 CG ARG A 72 2.233 9.408 8.350 1.00 0.00 C ATOM 1052 CD ARG A 72 1.359 8.746 9.406 1.00 0.00 C ATOM 1053 NE ARG A 72 0.235 8.063 8.752 1.00 0.00 N ATOM 1054 CZ ARG A 72 -0.452 7.016 9.241 1.00 0.00 C ATOM 1055 NH1 ARG A 72 0.120 6.173 10.103 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -1.711 6.823 8.860 1.00 0.00 N ATOM 0 H ARG A 72 3.671 6.532 6.156 1.00 0.00 H new ATOM 0 HA ARG A 72 1.705 8.505 5.823 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.570 7.328 7.925 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.009 8.322 7.816 1.00 0.00 H new ATOM 0 HG2 ARG A 72 2.957 10.077 8.815 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.628 10.013 7.675 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.946 8.032 9.984 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.987 9.494 10.106 1.00 0.00 H new ATOM 0 HE ARG A 72 -0.052 8.417 7.839 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.086 6.320 10.396 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.409 5.381 10.469 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -2.149 7.467 8.201 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.239 6.031 9.226 1.00 0.00 H new ATOM 1070 N ASP A 73 4.840 9.527 5.801 1.00 0.00 N ATOM 1071 CA ASP A 73 5.812 10.568 5.643 1.00 0.00 C ATOM 1072 C ASP A 73 5.997 10.992 4.194 1.00 0.00 C ATOM 1073 O ASP A 73 6.111 12.185 3.934 1.00 0.00 O ATOM 1074 CB ASP A 73 7.095 9.986 6.231 1.00 0.00 C ATOM 1075 CG ASP A 73 8.219 10.972 6.038 1.00 0.00 C ATOM 1076 OD1 ASP A 73 8.799 10.996 4.933 1.00 0.00 O ATOM 1077 OD2 ASP A 73 8.313 11.893 6.878 1.00 0.00 O ATOM 0 H ASP A 73 5.265 8.667 6.148 1.00 0.00 H new ATOM 0 HA ASP A 73 5.499 11.482 6.147 1.00 0.00 H new ATOM 0 HB2 ASP A 73 6.960 9.773 7.291 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.336 9.041 5.745 1.00 0.00 H new ATOM 1082 N PHE A 74 6.043 10.037 3.269 1.00 0.00 N ATOM 1083 CA PHE A 74 6.309 10.263 1.851 1.00 0.00 C ATOM 1084 C PHE A 74 5.627 11.515 1.298 1.00 0.00 C ATOM 1085 O PHE A 74 6.246 12.296 0.579 1.00 0.00 O ATOM 1086 CB PHE A 74 5.930 9.016 1.051 1.00 0.00 C ATOM 1087 CG PHE A 74 7.084 8.255 0.426 1.00 0.00 C ATOM 1088 CD1 PHE A 74 8.298 8.087 1.121 1.00 0.00 C ATOM 1089 CD2 PHE A 74 7.002 7.892 -0.929 1.00 0.00 C ATOM 1090 CE1 PHE A 74 9.449 7.674 0.429 1.00 0.00 C ATOM 1091 CE2 PHE A 74 8.142 7.439 -1.606 1.00 0.00 C ATOM 1092 CZ PHE A 74 9.363 7.305 -0.923 1.00 0.00 C ATOM 0 H PHE A 74 5.891 9.053 3.493 1.00 0.00 H new ATOM 0 HA PHE A 74 7.378 10.448 1.746 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.386 8.338 1.708 1.00 0.00 H new ATOM 0 HB3 PHE A 74 5.243 9.311 0.258 1.00 0.00 H new ATOM 0 HD1 PHE A 74 8.344 8.275 2.183 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.058 7.962 -1.450 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.401 7.640 0.938 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.082 7.192 -2.656 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.232 6.920 -1.436 1.00 0.00 H new ATOM 1102 N PHE A 75 4.347 11.683 1.623 1.00 0.00 N ATOM 1103 CA PHE A 75 3.502 12.728 1.061 1.00 0.00 C ATOM 1104 C PHE A 75 3.246 13.855 2.067 1.00 0.00 C ATOM 1105 O PHE A 75 2.436 14.739 1.800 1.00 0.00 O ATOM 1106 CB PHE A 75 2.206 12.082 0.565 1.00 0.00 C ATOM 1107 CG PHE A 75 2.411 10.712 -0.064 1.00 0.00 C ATOM 1108 CD1 PHE A 75 3.014 10.604 -1.332 1.00 0.00 C ATOM 1109 CD2 PHE A 75 2.196 9.551 0.702 1.00 0.00 C ATOM 1110 CE1 PHE A 75 3.372 9.342 -1.835 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.509 8.286 0.180 1.00 0.00 C ATOM 1112 CZ PHE A 75 3.115 8.183 -1.080 1.00 0.00 C ATOM 0 H PHE A 75 3.863 11.087 2.294 1.00 0.00 H new ATOM 0 HA PHE A 75 4.010 13.201 0.220 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.513 11.989 1.401 1.00 0.00 H new ATOM 0 HB3 PHE A 75 1.737 12.742 -0.165 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.201 11.492 -1.918 1.00 0.00 H new ATOM 0 HD2 PHE A 75 1.787 9.634 1.698 1.00 0.00 H new ATOM 0 HE1 PHE A 75 3.845 9.261 -2.803 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.284 7.395 0.747 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.385 7.213 -1.471 1.00 0.00 H new ATOM 1122 N LYS A 76 3.892 13.801 3.236 1.00 0.00 N ATOM 1123 CA LYS A 76 3.801 14.768 4.318 1.00 0.00 C ATOM 1124 C LYS A 76 5.231 15.253 4.580 1.00 0.00 C ATOM 1125 O LYS A 76 6.147 14.920 3.831 1.00 0.00 O ATOM 1126 CB LYS A 76 3.246 14.045 5.564 1.00 0.00 C ATOM 1127 CG LYS A 76 1.720 13.876 5.621 1.00 0.00 C ATOM 1128 CD LYS A 76 1.121 13.103 4.437 1.00 0.00 C ATOM 1129 CE LYS A 76 -0.049 12.194 4.853 1.00 0.00 C ATOM 1130 NZ LYS A 76 0.233 10.782 4.536 1.00 0.00 N ATOM 0 H LYS A 76 4.527 13.035 3.458 1.00 0.00 H new ATOM 0 HA LYS A 76 3.148 15.607 4.078 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.703 13.057 5.620 1.00 0.00 H new ATOM 0 HB3 LYS A 76 3.564 14.594 6.450 1.00 0.00 H new ATOM 0 HG2 LYS A 76 1.458 13.360 6.545 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.259 14.863 5.665 1.00 0.00 H new ATOM 0 HD2 LYS A 76 0.776 13.811 3.683 1.00 0.00 H new ATOM 0 HD3 LYS A 76 1.899 12.497 3.973 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -0.232 12.300 5.922 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -0.958 12.510 4.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -0.508 10.179 4.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.250 10.655 3.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 1.156 10.515 4.933 1.00 0.00 H new ATOM 1144 N LYS A 77 5.445 15.997 5.658 1.00 0.00 N ATOM 1145 CA LYS A 77 6.706 16.391 6.257 1.00 0.00 C ATOM 1146 C LYS A 77 6.291 17.143 7.526 1.00 0.00 C ATOM 1147 O LYS A 77 7.197 17.489 8.313 1.00 0.00 O ATOM 1148 CB LYS A 77 7.582 17.265 5.337 1.00 0.00 C ATOM 1149 CG LYS A 77 8.642 16.547 4.473 1.00 0.00 C ATOM 1150 CD LYS A 77 9.587 15.603 5.248 1.00 0.00 C ATOM 1151 CE LYS A 77 9.516 14.142 4.764 1.00 0.00 C ATOM 1152 NZ LYS A 77 8.190 13.548 4.913 1.00 0.00 N ATOM 1153 OXT LYS A 77 5.060 17.325 7.684 1.00 0.00 O ATOM 0 H LYS A 77 4.658 16.375 6.184 1.00 0.00 H new ATOM 0 HA LYS A 77 7.337 15.525 6.457 1.00 0.00 H new ATOM 0 HB2 LYS A 77 6.922 17.818 4.669 1.00 0.00 H new ATOM 0 HB3 LYS A 77 8.095 17.999 5.958 1.00 0.00 H new ATOM 0 HG2 LYS A 77 8.131 15.971 3.702 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.243 17.300 3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 77 10.611 15.963 5.148 1.00 0.00 H new ATOM 0 HD3 LYS A 77 9.338 15.640 6.308 1.00 0.00 H new ATOM 0 HE2 LYS A 77 9.810 14.099 3.715 1.00 0.00 H new ATOM 0 HE3 LYS A 77 10.238 13.546 5.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 8.130 12.684 4.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 8.026 13.310 5.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.468 14.226 4.596 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.525 -4.359 -4.731 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.408 -4.995 -6.922 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.291 -3.404 -5.384 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.453 -5.869 -4.794 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.396 -6.431 -5.624 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.110 -3.067 -6.474 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.724 -4.157 -3.499 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.731 -5.203 -6.421 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.479 3.587 -2.390 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.605 3.007 0.113 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.324 2.111 -1.524 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.989 1.171 -1.449 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.758 2.957 -1.053 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -9.055 4.194 -0.869 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.172 1.673 -3.184 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -8.288 0.958 0.203 1.00 0.00 S