USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 492 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 37 CYS SG : rot -52:sc= -4.09! USER MOD Set 1.2: A 40 CYS SG : rot 64:sc= -3.05! USER MOD Set 2.1: A 35 TYR OH : rot 95:sc= -2.27! USER MOD Set 2.2: A 36 HIS : no HD1:sc= -32.8! C(o=-35!,f=-39!) USER MOD Set 2.3: A 38 GLN : amide:sc= 0.241 K(o=-35,f=-38!) USER MOD Set 3.1: A 15 GLN : amide:sc= 0.552 K(o=2.5,f=-2.9) USER MOD Set 3.2: A 16 LYS NZ :NH3+ 172:sc= 1.92 (180deg=0.559) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.85 K(o=-1.9,f=-0.97) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0022 USER MOD Single : A 18 SER OG : rot -16:sc= 0.76 USER MOD Single : A 24 GLN : amide:sc= -0.533 K(o=-0.53,f=-5!) USER MOD Single : A 25 ASN : amide:sc= -0.254 X(o=-0.25,f=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.019 USER MOD Single : A 29 GLN : amide:sc= -0.0431 X(o=-0.043,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.1) USER MOD Single : A 44 SER OG : rot 127:sc= 0.184 USER MOD Single : A 49 TYR OH : rot 30:sc= -1.12 USER MOD Single : A 53 SER OG : rot 141:sc= -0.264 USER MOD Single : A 56 LYS NZ :NH3+ -156:sc= 1.41 (180deg=0.741) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -3.78! C(o=-3.8!,f=-4.3!) USER MOD Single : A 70 GLN : amide:sc= -0.0684 X(o=-0.068,f=-0.058) USER MOD Single : A 72 GLN : amide:sc= -0.99 X(o=-0.99,f=-0.56) USER MOD Single : A 73 TYR OH : rot 21:sc= -0.207 USER MOD ----------------------------------------------------------------- ATOM 37 N ASP A 3 58.170 -5.037 1.847 1.00 0.00 N ATOM 38 CA ASP A 3 57.001 -4.238 2.285 1.00 0.00 C ATOM 39 C ASP A 3 55.936 -4.256 1.159 1.00 0.00 C ATOM 40 O ASP A 3 56.167 -4.790 0.080 1.00 0.00 O ATOM 41 CB ASP A 3 57.490 -2.806 2.519 1.00 0.00 C ATOM 42 CG ASP A 3 56.801 -2.146 3.723 1.00 0.00 C ATOM 43 OD1 ASP A 3 55.582 -2.130 3.767 1.00 0.00 O ATOM 44 OD2 ASP A 3 57.515 -1.625 4.563 1.00 0.00 O ATOM 0 HA ASP A 3 56.560 -4.641 3.196 1.00 0.00 H new ATOM 0 HB2 ASP A 3 58.568 -2.814 2.679 1.00 0.00 H new ATOM 0 HB3 ASP A 3 57.305 -2.210 1.625 1.00 0.00 H new ATOM 49 N ARG A 4 54.795 -3.651 1.412 1.00 0.00 N ATOM 50 CA ARG A 4 53.664 -3.556 0.418 1.00 0.00 C ATOM 51 C ARG A 4 53.192 -4.969 -0.056 1.00 0.00 C ATOM 52 O ARG A 4 52.220 -5.492 0.462 1.00 0.00 O ATOM 53 CB ARG A 4 54.122 -2.659 -0.757 1.00 0.00 C ATOM 54 CG ARG A 4 52.963 -2.394 -1.740 1.00 0.00 C ATOM 55 CD ARG A 4 53.095 -3.306 -2.974 1.00 0.00 C ATOM 56 NE ARG A 4 54.476 -3.232 -3.546 1.00 0.00 N ATOM 57 CZ ARG A 4 55.025 -4.264 -4.104 1.00 0.00 C ATOM 58 NH1 ARG A 4 54.608 -4.698 -5.252 1.00 0.00 N ATOM 59 NH2 ARG A 4 56.014 -4.843 -3.507 1.00 0.00 N ATOM 0 H ARG A 4 54.592 -3.200 2.304 1.00 0.00 H new ATOM 0 HA ARG A 4 52.793 -3.102 0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 4 54.498 -1.712 -0.370 1.00 0.00 H new ATOM 0 HB3 ARG A 4 54.947 -3.138 -1.284 1.00 0.00 H new ATOM 0 HG2 ARG A 4 52.008 -2.574 -1.246 1.00 0.00 H new ATOM 0 HG3 ARG A 4 52.970 -1.349 -2.049 1.00 0.00 H new ATOM 0 HD2 ARG A 4 52.866 -4.335 -2.697 1.00 0.00 H new ATOM 0 HD3 ARG A 4 52.367 -3.010 -3.730 1.00 0.00 H new ATOM 0 HE ARG A 4 54.993 -2.354 -3.496 1.00 0.00 H new ATOM 0 HH11 ARG A 4 53.839 -4.226 -5.727 1.00 0.00 H new ATOM 0 HH12 ARG A 4 55.049 -5.512 -5.680 1.00 0.00 H new ATOM 0 HH21 ARG A 4 56.349 -4.486 -2.612 1.00 0.00 H new ATOM 0 HH22 ARG A 4 56.459 -5.657 -3.931 1.00 0.00 H new ATOM 73 N ARG A 5 53.866 -5.577 -1.023 1.00 0.00 N ATOM 74 CA ARG A 5 53.469 -6.941 -1.536 1.00 0.00 C ATOM 75 C ARG A 5 54.735 -7.777 -1.883 1.00 0.00 C ATOM 76 O ARG A 5 54.722 -8.531 -2.837 1.00 0.00 O ATOM 77 CB ARG A 5 52.599 -6.776 -2.809 1.00 0.00 C ATOM 78 CG ARG A 5 51.164 -6.352 -2.450 1.00 0.00 C ATOM 79 CD ARG A 5 50.238 -7.573 -2.477 1.00 0.00 C ATOM 80 NE ARG A 5 49.945 -8.015 -1.073 1.00 0.00 N ATOM 81 CZ ARG A 5 48.967 -8.833 -0.842 1.00 0.00 C ATOM 82 NH1 ARG A 5 49.132 -10.103 -1.030 1.00 0.00 N ATOM 83 NH2 ARG A 5 47.831 -8.377 -0.426 1.00 0.00 N ATOM 0 H ARG A 5 54.685 -5.178 -1.482 1.00 0.00 H new ATOM 0 HA ARG A 5 52.903 -7.460 -0.762 1.00 0.00 H new ATOM 0 HB2 ARG A 5 53.048 -6.031 -3.466 1.00 0.00 H new ATOM 0 HB3 ARG A 5 52.576 -7.715 -3.362 1.00 0.00 H new ATOM 0 HG2 ARG A 5 51.147 -5.894 -1.461 1.00 0.00 H new ATOM 0 HG3 ARG A 5 50.810 -5.600 -3.156 1.00 0.00 H new ATOM 0 HD2 ARG A 5 49.310 -7.326 -2.992 1.00 0.00 H new ATOM 0 HD3 ARG A 5 50.706 -8.385 -3.034 1.00 0.00 H new ATOM 0 HE ARG A 5 50.516 -7.671 -0.301 1.00 0.00 H new ATOM 0 HH11 ARG A 5 50.030 -10.457 -1.359 1.00 0.00 H new ATOM 0 HH12 ARG A 5 48.364 -10.749 -0.849 1.00 0.00 H new ATOM 0 HH21 ARG A 5 47.706 -7.375 -0.280 1.00 0.00 H new ATOM 0 HH22 ARG A 5 47.060 -9.019 -0.244 1.00 0.00 H new ATOM 97 N ILE A 6 55.801 -7.679 -1.077 1.00 0.00 N ATOM 98 CA ILE A 6 57.058 -8.456 -1.281 1.00 0.00 C ATOM 99 C ILE A 6 57.723 -8.210 -2.686 1.00 0.00 C ATOM 100 O ILE A 6 57.160 -8.590 -3.699 1.00 0.00 O ATOM 101 CB ILE A 6 56.713 -9.938 -0.989 1.00 0.00 C ATOM 102 CG1 ILE A 6 57.231 -10.279 0.413 1.00 0.00 C ATOM 103 CG2 ILE A 6 57.297 -10.905 -2.024 1.00 0.00 C ATOM 104 CD1 ILE A 6 58.760 -10.400 0.403 1.00 0.00 C ATOM 0 H ILE A 6 55.829 -7.064 -0.264 1.00 0.00 H new ATOM 0 HA ILE A 6 57.835 -8.118 -0.595 1.00 0.00 H new ATOM 0 HB ILE A 6 55.631 -10.056 -1.047 1.00 0.00 H new ATOM 0 HG12 ILE A 6 56.926 -9.506 1.118 1.00 0.00 H new ATOM 0 HG13 ILE A 6 56.788 -11.215 0.754 1.00 0.00 H new ATOM 0 HG21 ILE A 6 57.020 -11.927 -1.764 1.00 0.00 H new ATOM 0 HG22 ILE A 6 56.903 -10.663 -3.011 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.383 -10.815 -2.034 1.00 0.00 H new ATOM 0 HD11 ILE A 6 59.112 -10.642 1.406 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.058 -11.189 -0.287 1.00 0.00 H new ATOM 0 HD13 ILE A 6 59.198 -9.454 0.083 1.00 0.00 H new ATOM 116 N PRO A 7 58.942 -7.583 -2.686 1.00 0.00 N ATOM 117 CA PRO A 7 59.657 -7.303 -3.982 1.00 0.00 C ATOM 118 C PRO A 7 58.696 -6.944 -5.139 1.00 0.00 C ATOM 119 O PRO A 7 57.762 -6.187 -4.952 1.00 0.00 O ATOM 120 CB PRO A 7 60.448 -8.610 -4.218 1.00 0.00 C ATOM 121 CG PRO A 7 60.618 -9.287 -2.873 1.00 0.00 C ATOM 122 CD PRO A 7 59.808 -8.482 -1.868 1.00 0.00 C ATOM 0 HA PRO A 7 60.300 -6.424 -3.937 1.00 0.00 H new ATOM 0 HB2 PRO A 7 59.915 -9.261 -4.911 1.00 0.00 H new ATOM 0 HB3 PRO A 7 61.419 -8.396 -4.665 1.00 0.00 H new ATOM 0 HG2 PRO A 7 60.268 -10.319 -2.913 1.00 0.00 H new ATOM 0 HG3 PRO A 7 61.669 -9.317 -2.586 1.00 0.00 H new ATOM 0 HD2 PRO A 7 59.208 -9.135 -1.234 1.00 0.00 H new ATOM 0 HD3 PRO A 7 60.459 -7.907 -1.209 1.00 0.00 H new ATOM 130 N GLY A 8 58.897 -7.500 -6.316 1.00 0.00 N ATOM 131 CA GLY A 8 57.959 -7.227 -7.464 1.00 0.00 C ATOM 132 C GLY A 8 56.553 -7.714 -7.058 1.00 0.00 C ATOM 133 O GLY A 8 55.584 -6.982 -7.174 1.00 0.00 O ATOM 0 H GLY A 8 59.669 -8.131 -6.533 1.00 0.00 H new ATOM 0 HA2 GLY A 8 57.941 -6.162 -7.696 1.00 0.00 H new ATOM 0 HA3 GLY A 8 58.296 -7.744 -8.363 1.00 0.00 H new ATOM 137 N THR A 9 56.467 -8.933 -6.529 1.00 0.00 N ATOM 138 CA THR A 9 55.156 -9.509 -6.041 1.00 0.00 C ATOM 139 C THR A 9 55.375 -10.919 -5.430 1.00 0.00 C ATOM 140 O THR A 9 54.925 -11.169 -4.334 1.00 0.00 O ATOM 141 CB THR A 9 54.106 -9.560 -7.173 1.00 0.00 C ATOM 142 OG1 THR A 9 52.863 -10.068 -6.686 1.00 0.00 O ATOM 143 CG2 THR A 9 54.610 -10.434 -8.300 1.00 0.00 C ATOM 0 H THR A 9 57.265 -9.558 -6.416 1.00 0.00 H new ATOM 0 HA THR A 9 54.770 -8.850 -5.263 1.00 0.00 H new ATOM 0 HB THR A 9 53.946 -8.547 -7.543 1.00 0.00 H new ATOM 0 HG1 THR A 9 52.210 -10.091 -7.417 1.00 0.00 H new ATOM 0 HG21 THR A 9 53.866 -10.467 -9.096 1.00 0.00 H new ATOM 0 HG22 THR A 9 55.541 -10.023 -8.690 1.00 0.00 H new ATOM 0 HG23 THR A 9 54.787 -11.443 -7.927 1.00 0.00 H new ATOM 151 N ALA A 10 56.066 -11.826 -6.143 1.00 0.00 N ATOM 152 CA ALA A 10 56.336 -13.232 -5.663 1.00 0.00 C ATOM 153 C ALA A 10 55.012 -14.031 -5.494 1.00 0.00 C ATOM 154 O ALA A 10 54.074 -13.590 -4.856 1.00 0.00 O ATOM 155 CB ALA A 10 57.146 -13.186 -4.365 1.00 0.00 C ATOM 0 H ALA A 10 56.459 -11.627 -7.063 1.00 0.00 H new ATOM 0 HA ALA A 10 56.925 -13.758 -6.414 1.00 0.00 H new ATOM 0 HB1 ALA A 10 57.339 -14.202 -4.021 1.00 0.00 H new ATOM 0 HB2 ALA A 10 58.093 -12.677 -4.545 1.00 0.00 H new ATOM 0 HB3 ALA A 10 56.583 -12.646 -3.604 1.00 0.00 H new ATOM 161 N GLU A 11 54.928 -15.204 -6.088 1.00 0.00 N ATOM 162 CA GLU A 11 53.669 -16.030 -5.989 1.00 0.00 C ATOM 163 C GLU A 11 53.616 -16.778 -4.640 1.00 0.00 C ATOM 164 O GLU A 11 52.748 -16.517 -3.836 1.00 0.00 O ATOM 165 CB GLU A 11 53.615 -17.031 -7.162 1.00 0.00 C ATOM 166 CG GLU A 11 52.230 -17.713 -7.223 1.00 0.00 C ATOM 167 CD GLU A 11 52.198 -18.960 -6.325 1.00 0.00 C ATOM 168 OE1 GLU A 11 52.916 -19.901 -6.616 1.00 0.00 O ATOM 169 OE2 GLU A 11 51.455 -18.949 -5.360 1.00 0.00 O ATOM 0 H GLU A 11 55.676 -15.627 -6.638 1.00 0.00 H new ATOM 0 HA GLU A 11 52.805 -15.368 -6.043 1.00 0.00 H new ATOM 0 HB2 GLU A 11 53.814 -16.513 -8.100 1.00 0.00 H new ATOM 0 HB3 GLU A 11 54.394 -17.784 -7.042 1.00 0.00 H new ATOM 0 HG2 GLU A 11 51.459 -17.011 -6.906 1.00 0.00 H new ATOM 0 HG3 GLU A 11 52.002 -17.993 -8.251 1.00 0.00 H new ATOM 176 N GLU A 12 54.526 -17.711 -4.414 1.00 0.00 N ATOM 177 CA GLU A 12 54.562 -18.540 -3.137 1.00 0.00 C ATOM 178 C GLU A 12 54.301 -17.731 -1.831 1.00 0.00 C ATOM 179 O GLU A 12 53.799 -18.291 -0.867 1.00 0.00 O ATOM 180 CB GLU A 12 55.921 -19.294 -2.991 1.00 0.00 C ATOM 181 CG GLU A 12 57.132 -18.533 -3.612 1.00 0.00 C ATOM 182 CD GLU A 12 57.287 -17.127 -3.016 1.00 0.00 C ATOM 183 OE1 GLU A 12 57.721 -17.024 -1.884 1.00 0.00 O ATOM 184 OE2 GLU A 12 56.963 -16.176 -3.708 1.00 0.00 O ATOM 0 H GLU A 12 55.267 -17.942 -5.076 1.00 0.00 H new ATOM 0 HA GLU A 12 53.738 -19.244 -3.250 1.00 0.00 H new ATOM 0 HB2 GLU A 12 56.117 -19.469 -1.933 1.00 0.00 H new ATOM 0 HB3 GLU A 12 55.836 -20.272 -3.465 1.00 0.00 H new ATOM 0 HG2 GLU A 12 58.045 -19.103 -3.442 1.00 0.00 H new ATOM 0 HG3 GLU A 12 57.000 -18.458 -4.691 1.00 0.00 H new ATOM 191 N ASN A 13 54.646 -16.453 -1.768 1.00 0.00 N ATOM 192 CA ASN A 13 54.437 -15.665 -0.504 1.00 0.00 C ATOM 193 C ASN A 13 52.985 -15.176 -0.322 1.00 0.00 C ATOM 194 O ASN A 13 52.513 -15.027 0.793 1.00 0.00 O ATOM 195 CB ASN A 13 55.458 -14.500 -0.459 1.00 0.00 C ATOM 196 CG ASN A 13 54.861 -13.159 -0.911 1.00 0.00 C ATOM 197 OD1 ASN A 13 54.606 -12.298 -0.099 1.00 0.00 O ATOM 198 ND2 ASN A 13 54.615 -12.940 -2.161 1.00 0.00 N ATOM 0 H ASN A 13 55.061 -15.928 -2.538 1.00 0.00 H new ATOM 0 HA ASN A 13 54.612 -16.330 0.342 1.00 0.00 H new ATOM 0 HB2 ASN A 13 55.839 -14.397 0.557 1.00 0.00 H new ATOM 0 HB3 ASN A 13 56.309 -14.745 -1.095 1.00 0.00 H new ATOM 0 HD21 ASN A 13 54.211 -12.050 -2.453 1.00 0.00 H new ATOM 0 HD22 ASN A 13 54.825 -13.657 -2.855 1.00 0.00 H new ATOM 205 N LEU A 14 52.305 -14.918 -1.396 1.00 0.00 N ATOM 206 CA LEU A 14 50.880 -14.411 -1.317 1.00 0.00 C ATOM 207 C LEU A 14 49.877 -15.273 -2.119 1.00 0.00 C ATOM 208 O LEU A 14 48.742 -15.411 -1.690 1.00 0.00 O ATOM 209 CB LEU A 14 50.796 -12.935 -1.786 1.00 0.00 C ATOM 210 CG LEU A 14 51.476 -12.700 -3.154 1.00 0.00 C ATOM 211 CD1 LEU A 14 50.510 -13.008 -4.304 1.00 0.00 C ATOM 212 CD2 LEU A 14 51.898 -11.232 -3.253 1.00 0.00 C ATOM 0 H LEU A 14 52.664 -15.032 -2.344 1.00 0.00 H new ATOM 0 HA LEU A 14 50.594 -14.483 -0.268 1.00 0.00 H new ATOM 0 HB2 LEU A 14 49.749 -12.638 -1.850 1.00 0.00 H new ATOM 0 HB3 LEU A 14 51.264 -12.294 -1.038 1.00 0.00 H new ATOM 0 HG LEU A 14 52.340 -13.360 -3.230 1.00 0.00 H new ATOM 0 HD11 LEU A 14 51.011 -12.835 -5.256 1.00 0.00 H new ATOM 0 HD12 LEU A 14 50.193 -14.049 -4.244 1.00 0.00 H new ATOM 0 HD13 LEU A 14 49.638 -12.359 -4.230 1.00 0.00 H new ATOM 0 HD21 LEU A 14 52.379 -11.056 -4.215 1.00 0.00 H new ATOM 0 HD22 LEU A 14 51.019 -10.594 -3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 14 52.597 -10.999 -2.450 1.00 0.00 H new ATOM 224 N GLN A 15 50.264 -15.821 -3.271 1.00 0.00 N ATOM 225 CA GLN A 15 49.348 -16.660 -4.152 1.00 0.00 C ATOM 226 C GLN A 15 48.276 -15.753 -4.807 1.00 0.00 C ATOM 227 O GLN A 15 48.238 -15.605 -6.014 1.00 0.00 O ATOM 228 CB GLN A 15 48.670 -17.805 -3.360 1.00 0.00 C ATOM 229 CG GLN A 15 49.727 -18.666 -2.639 1.00 0.00 C ATOM 230 CD GLN A 15 49.732 -18.348 -1.139 1.00 0.00 C ATOM 231 OE1 GLN A 15 48.723 -18.483 -0.473 1.00 0.00 O ATOM 232 NE2 GLN A 15 50.819 -17.915 -0.573 1.00 0.00 N ATOM 0 H GLN A 15 51.207 -15.717 -3.647 1.00 0.00 H new ATOM 0 HA GLN A 15 49.961 -17.121 -4.927 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.974 -17.388 -2.632 1.00 0.00 H new ATOM 0 HB3 GLN A 15 48.087 -18.428 -4.038 1.00 0.00 H new ATOM 0 HG2 GLN A 15 49.513 -19.724 -2.794 1.00 0.00 H new ATOM 0 HG3 GLN A 15 50.713 -18.475 -3.062 1.00 0.00 H new ATOM 0 HE21 GLN A 15 51.669 -17.799 -1.124 1.00 0.00 H new ATOM 0 HE22 GLN A 15 50.822 -17.691 0.422 1.00 0.00 H new ATOM 241 N LYS A 16 47.434 -15.126 -4.006 1.00 0.00 N ATOM 242 CA LYS A 16 46.380 -14.194 -4.535 1.00 0.00 C ATOM 243 C LYS A 16 46.889 -12.741 -4.430 1.00 0.00 C ATOM 244 O LYS A 16 47.581 -12.383 -3.485 1.00 0.00 O ATOM 245 CB LYS A 16 45.059 -14.348 -3.750 1.00 0.00 C ATOM 246 CG LYS A 16 45.278 -14.185 -2.225 1.00 0.00 C ATOM 247 CD LYS A 16 44.663 -15.379 -1.467 1.00 0.00 C ATOM 248 CE LYS A 16 45.554 -16.630 -1.595 1.00 0.00 C ATOM 249 NZ LYS A 16 46.615 -16.621 -0.535 1.00 0.00 N ATOM 0 H LYS A 16 47.436 -15.225 -2.991 1.00 0.00 H new ATOM 0 HA LYS A 16 46.183 -14.443 -5.578 1.00 0.00 H new ATOM 0 HB2 LYS A 16 44.341 -13.605 -4.096 1.00 0.00 H new ATOM 0 HB3 LYS A 16 44.627 -15.328 -3.953 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.344 -14.118 -2.009 1.00 0.00 H new ATOM 0 HG3 LYS A 16 44.824 -13.255 -1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 16 44.539 -15.122 -0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 16 43.670 -15.593 -1.862 1.00 0.00 H new ATOM 0 HE2 LYS A 16 44.946 -17.530 -1.503 1.00 0.00 H new ATOM 0 HE3 LYS A 16 46.016 -16.657 -2.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 47.123 -17.529 -0.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 47.285 -15.848 -0.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 46.174 -16.480 0.396 1.00 0.00 H new ATOM 263 N SER A 17 46.543 -11.911 -5.396 1.00 0.00 N ATOM 264 CA SER A 17 46.999 -10.466 -5.395 1.00 0.00 C ATOM 265 C SER A 17 46.508 -9.738 -4.126 1.00 0.00 C ATOM 266 O SER A 17 47.317 -9.310 -3.326 1.00 0.00 O ATOM 267 CB SER A 17 46.477 -9.748 -6.654 1.00 0.00 C ATOM 268 OG SER A 17 45.064 -9.931 -6.764 1.00 0.00 O ATOM 0 H SER A 17 45.960 -12.171 -6.192 1.00 0.00 H new ATOM 0 HA SER A 17 48.089 -10.448 -5.400 1.00 0.00 H new ATOM 0 HB2 SER A 17 46.712 -8.685 -6.602 1.00 0.00 H new ATOM 0 HB3 SER A 17 46.974 -10.141 -7.541 1.00 0.00 H new ATOM 0 HG SER A 17 44.736 -9.471 -7.565 1.00 0.00 H new ATOM 274 N SER A 18 45.193 -9.622 -3.942 1.00 0.00 N ATOM 275 CA SER A 18 44.571 -8.947 -2.728 1.00 0.00 C ATOM 276 C SER A 18 45.291 -7.624 -2.317 1.00 0.00 C ATOM 277 O SER A 18 45.375 -7.297 -1.143 1.00 0.00 O ATOM 278 CB SER A 18 44.549 -9.958 -1.558 1.00 0.00 C ATOM 279 OG SER A 18 45.878 -10.273 -1.131 1.00 0.00 O ATOM 0 H SER A 18 44.506 -9.979 -4.606 1.00 0.00 H new ATOM 0 HA SER A 18 43.556 -8.650 -2.992 1.00 0.00 H new ATOM 0 HB2 SER A 18 43.983 -9.543 -0.724 1.00 0.00 H new ATOM 0 HB3 SER A 18 44.037 -10.869 -1.868 1.00 0.00 H new ATOM 0 HG SER A 18 46.518 -9.989 -1.817 1.00 0.00 H new ATOM 285 N GLY A 19 45.789 -6.854 -3.276 1.00 0.00 N ATOM 286 CA GLY A 19 46.491 -5.561 -2.945 1.00 0.00 C ATOM 287 C GLY A 19 46.523 -4.639 -4.173 1.00 0.00 C ATOM 288 O GLY A 19 47.254 -4.890 -5.116 1.00 0.00 O ATOM 0 H GLY A 19 45.737 -7.069 -4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 19 45.979 -5.063 -2.122 1.00 0.00 H new ATOM 0 HA3 GLY A 19 47.508 -5.767 -2.611 1.00 0.00 H new ATOM 292 N GLY A 20 45.733 -3.581 -4.164 1.00 0.00 N ATOM 293 CA GLY A 20 45.702 -2.627 -5.329 1.00 0.00 C ATOM 294 C GLY A 20 44.617 -1.561 -5.120 1.00 0.00 C ATOM 295 O GLY A 20 43.437 -1.861 -5.173 1.00 0.00 O ATOM 0 H GLY A 20 45.107 -3.338 -3.396 1.00 0.00 H new ATOM 0 HA2 GLY A 20 46.675 -2.148 -5.441 1.00 0.00 H new ATOM 0 HA3 GLY A 20 45.509 -3.175 -6.251 1.00 0.00 H new ATOM 299 N VAL A 21 45.012 -0.321 -4.894 1.00 0.00 N ATOM 300 CA VAL A 21 44.040 0.787 -4.685 1.00 0.00 C ATOM 301 C VAL A 21 44.830 2.130 -4.784 1.00 0.00 C ATOM 302 O VAL A 21 45.645 2.411 -3.921 1.00 0.00 O ATOM 303 CB VAL A 21 43.316 0.610 -3.316 1.00 0.00 C ATOM 304 CG1 VAL A 21 44.308 0.617 -2.144 1.00 0.00 C ATOM 305 CG2 VAL A 21 42.284 1.724 -3.119 1.00 0.00 C ATOM 0 H VAL A 21 45.990 -0.036 -4.847 1.00 0.00 H new ATOM 0 HA VAL A 21 43.258 0.784 -5.444 1.00 0.00 H new ATOM 0 HB VAL A 21 42.816 -0.358 -3.332 1.00 0.00 H new ATOM 0 HG11 VAL A 21 43.765 0.491 -1.207 1.00 0.00 H new ATOM 0 HG12 VAL A 21 45.019 -0.201 -2.264 1.00 0.00 H new ATOM 0 HG13 VAL A 21 44.845 1.565 -2.128 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.784 1.591 -2.160 1.00 0.00 H new ATOM 0 HG22 VAL A 21 42.785 2.692 -3.136 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.547 1.683 -3.921 1.00 0.00 H new ATOM 315 N PRO A 22 44.588 2.868 -5.888 1.00 0.00 N ATOM 316 CA PRO A 22 45.302 4.177 -6.206 1.00 0.00 C ATOM 317 C PRO A 22 46.219 4.731 -5.078 1.00 0.00 C ATOM 318 O PRO A 22 47.429 4.647 -5.189 1.00 0.00 O ATOM 319 CB PRO A 22 44.171 5.165 -6.535 1.00 0.00 C ATOM 320 CG PRO A 22 42.852 4.439 -6.228 1.00 0.00 C ATOM 321 CD PRO A 22 43.149 2.956 -6.251 1.00 0.00 C ATOM 0 HA PRO A 22 46.002 4.017 -7.026 1.00 0.00 H new ATOM 0 HB2 PRO A 22 44.262 6.072 -5.937 1.00 0.00 H new ATOM 0 HB3 PRO A 22 44.213 5.467 -7.581 1.00 0.00 H new ATOM 0 HG2 PRO A 22 42.464 4.740 -5.255 1.00 0.00 H new ATOM 0 HG3 PRO A 22 42.091 4.692 -6.967 1.00 0.00 H new ATOM 0 HD2 PRO A 22 42.525 2.414 -5.541 1.00 0.00 H new ATOM 0 HD3 PRO A 22 42.959 2.527 -7.235 1.00 0.00 H new ATOM 329 N GLY A 23 45.660 5.281 -4.008 1.00 0.00 N ATOM 330 CA GLY A 23 46.506 5.822 -2.887 1.00 0.00 C ATOM 331 C GLY A 23 45.978 5.361 -1.520 1.00 0.00 C ATOM 332 O GLY A 23 46.133 6.063 -0.535 1.00 0.00 O ATOM 0 H GLY A 23 44.654 5.376 -3.869 1.00 0.00 H new ATOM 0 HA2 GLY A 23 47.536 5.490 -3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 23 46.515 6.911 -2.928 1.00 0.00 H new ATOM 336 N GLN A 24 45.373 4.187 -1.446 1.00 0.00 N ATOM 337 CA GLN A 24 44.845 3.669 -0.134 1.00 0.00 C ATOM 338 C GLN A 24 45.631 2.428 0.357 1.00 0.00 C ATOM 339 O GLN A 24 45.261 1.802 1.335 1.00 0.00 O ATOM 340 CB GLN A 24 43.368 3.322 -0.297 1.00 0.00 C ATOM 341 CG GLN A 24 42.496 4.580 -0.104 1.00 0.00 C ATOM 342 CD GLN A 24 42.298 5.346 -1.434 1.00 0.00 C ATOM 343 OE1 GLN A 24 42.778 4.954 -2.481 1.00 0.00 O ATOM 344 NE2 GLN A 24 41.597 6.440 -1.436 1.00 0.00 N ATOM 0 H GLN A 24 45.223 3.566 -2.241 1.00 0.00 H new ATOM 0 HA GLN A 24 44.970 4.448 0.618 1.00 0.00 H new ATOM 0 HB2 GLN A 24 43.194 2.899 -1.287 1.00 0.00 H new ATOM 0 HB3 GLN A 24 43.084 2.560 0.429 1.00 0.00 H new ATOM 0 HG2 GLN A 24 41.525 4.292 0.299 1.00 0.00 H new ATOM 0 HG3 GLN A 24 42.963 5.238 0.629 1.00 0.00 H new ATOM 0 HE21 GLN A 24 41.187 6.784 -0.568 1.00 0.00 H new ATOM 0 HE22 GLN A 24 41.457 6.954 -2.306 1.00 0.00 H new ATOM 353 N ASN A 25 46.725 2.104 -0.294 1.00 0.00 N ATOM 354 CA ASN A 25 47.580 0.940 0.125 1.00 0.00 C ATOM 355 C ASN A 25 48.426 1.360 1.345 1.00 0.00 C ATOM 356 O ASN A 25 48.578 0.605 2.286 1.00 0.00 O ATOM 357 CB ASN A 25 48.497 0.536 -1.040 1.00 0.00 C ATOM 358 CG ASN A 25 48.841 -0.926 -0.946 1.00 0.00 C ATOM 359 OD1 ASN A 25 48.104 -1.782 -1.382 1.00 0.00 O ATOM 360 ND2 ASN A 25 49.957 -1.244 -0.391 1.00 0.00 N ATOM 0 H ASN A 25 47.069 2.605 -1.113 1.00 0.00 H new ATOM 0 HA ASN A 25 46.954 0.089 0.392 1.00 0.00 H new ATOM 0 HB2 ASN A 25 48.003 0.741 -1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 25 49.408 1.134 -1.020 1.00 0.00 H new ATOM 0 HD21 ASN A 25 50.228 -2.224 -0.315 1.00 0.00 H new ATOM 0 HD22 ASN A 25 50.571 -0.516 -0.027 1.00 0.00 H new ATOM 367 N THR A 26 48.946 2.579 1.335 1.00 0.00 N ATOM 368 CA THR A 26 49.752 3.105 2.492 1.00 0.00 C ATOM 369 C THR A 26 48.818 3.418 3.683 1.00 0.00 C ATOM 370 O THR A 26 49.219 3.291 4.826 1.00 0.00 O ATOM 371 CB THR A 26 50.493 4.396 2.082 1.00 0.00 C ATOM 372 OG1 THR A 26 49.613 5.250 1.360 1.00 0.00 O ATOM 373 CG2 THR A 26 51.693 4.050 1.201 1.00 0.00 C ATOM 0 H THR A 26 48.842 3.236 0.562 1.00 0.00 H new ATOM 0 HA THR A 26 50.479 2.346 2.782 1.00 0.00 H new ATOM 0 HB THR A 26 50.838 4.905 2.982 1.00 0.00 H new ATOM 0 HG1 THR A 26 50.088 6.068 1.104 1.00 0.00 H new ATOM 0 HG21 THR A 26 52.211 4.966 0.916 1.00 0.00 H new ATOM 0 HG22 THR A 26 52.376 3.404 1.753 1.00 0.00 H new ATOM 0 HG23 THR A 26 51.350 3.533 0.305 1.00 0.00 H new ATOM 381 N GLY A 27 47.582 3.832 3.417 1.00 0.00 N ATOM 382 CA GLY A 27 46.610 4.159 4.520 1.00 0.00 C ATOM 383 C GLY A 27 46.255 5.658 4.518 1.00 0.00 C ATOM 384 O GLY A 27 45.130 6.021 4.809 1.00 0.00 O ATOM 0 H GLY A 27 47.211 3.955 2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 27 45.703 3.567 4.397 1.00 0.00 H new ATOM 0 HA3 GLY A 27 47.042 3.885 5.483 1.00 0.00 H new ATOM 388 N GLY A 28 47.206 6.526 4.206 1.00 0.00 N ATOM 389 CA GLY A 28 46.935 8.011 4.202 1.00 0.00 C ATOM 390 C GLY A 28 47.283 8.615 5.576 1.00 0.00 C ATOM 391 O GLY A 28 47.565 7.892 6.517 1.00 0.00 O ATOM 0 H GLY A 28 48.160 6.266 3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 28 47.525 8.494 3.423 1.00 0.00 H new ATOM 0 HA3 GLY A 28 45.887 8.197 3.969 1.00 0.00 H new ATOM 395 N GLN A 29 47.263 9.941 5.686 1.00 0.00 N ATOM 396 CA GLN A 29 47.589 10.661 6.979 1.00 0.00 C ATOM 397 C GLN A 29 49.088 10.500 7.343 1.00 0.00 C ATOM 398 O GLN A 29 49.830 11.466 7.309 1.00 0.00 O ATOM 399 CB GLN A 29 46.691 10.146 8.124 1.00 0.00 C ATOM 400 CG GLN A 29 46.801 11.087 9.333 1.00 0.00 C ATOM 401 CD GLN A 29 47.382 10.329 10.533 1.00 0.00 C ATOM 402 OE1 GLN A 29 46.651 9.837 11.362 1.00 0.00 O ATOM 403 NE2 GLN A 29 48.671 10.214 10.668 1.00 0.00 N ATOM 0 H GLN A 29 47.029 10.565 4.914 1.00 0.00 H new ATOM 0 HA GLN A 29 47.392 11.723 6.836 1.00 0.00 H new ATOM 0 HB2 GLN A 29 45.655 10.089 7.789 1.00 0.00 H new ATOM 0 HB3 GLN A 29 46.990 9.137 8.408 1.00 0.00 H new ATOM 0 HG2 GLN A 29 47.437 11.937 9.086 1.00 0.00 H new ATOM 0 HG3 GLN A 29 45.818 11.486 9.585 1.00 0.00 H new ATOM 0 HE21 GLN A 29 49.295 10.625 9.974 1.00 0.00 H new ATOM 0 HE22 GLN A 29 49.057 9.712 11.468 1.00 0.00 H new ATOM 412 N GLU A 30 49.528 9.301 7.690 1.00 0.00 N ATOM 413 CA GLU A 30 50.963 9.073 8.053 1.00 0.00 C ATOM 414 C GLU A 30 51.751 8.710 6.762 1.00 0.00 C ATOM 415 O GLU A 30 52.039 9.601 5.982 1.00 0.00 O ATOM 416 CB GLU A 30 51.025 7.975 9.132 1.00 0.00 C ATOM 417 CG GLU A 30 52.455 7.842 9.676 1.00 0.00 C ATOM 418 CD GLU A 30 52.604 6.505 10.391 1.00 0.00 C ATOM 419 OE1 GLU A 30 52.330 6.453 11.575 1.00 0.00 O ATOM 420 OE2 GLU A 30 53.013 5.554 9.751 1.00 0.00 O ATOM 0 H GLU A 30 48.942 8.468 7.735 1.00 0.00 H new ATOM 0 HA GLU A 30 51.426 9.967 8.472 1.00 0.00 H new ATOM 0 HB2 GLU A 30 50.340 8.216 9.945 1.00 0.00 H new ATOM 0 HB3 GLU A 30 50.699 7.024 8.712 1.00 0.00 H new ATOM 0 HG2 GLU A 30 53.174 7.912 8.860 1.00 0.00 H new ATOM 0 HG3 GLU A 30 52.672 8.660 10.363 1.00 0.00 H new ATOM 427 N ALA A 31 52.076 7.432 6.510 1.00 0.00 N ATOM 428 CA ALA A 31 52.819 7.001 5.262 1.00 0.00 C ATOM 429 C ALA A 31 54.278 7.513 5.226 1.00 0.00 C ATOM 430 O ALA A 31 55.184 6.716 5.124 1.00 0.00 O ATOM 431 CB ALA A 31 52.069 7.485 4.034 1.00 0.00 C ATOM 0 H ALA A 31 51.847 6.662 7.139 1.00 0.00 H new ATOM 0 HA ALA A 31 52.867 5.912 5.272 1.00 0.00 H new ATOM 0 HB1 ALA A 31 52.603 7.175 3.136 1.00 0.00 H new ATOM 0 HB2 ALA A 31 51.067 7.055 4.027 1.00 0.00 H new ATOM 0 HB3 ALA A 31 51.997 8.572 4.057 1.00 0.00 H new ATOM 437 N ARG A 32 54.494 8.825 5.271 1.00 0.00 N ATOM 438 CA ARG A 32 55.887 9.413 5.232 1.00 0.00 C ATOM 439 C ARG A 32 56.052 10.719 6.162 1.00 0.00 C ATOM 440 O ARG A 32 56.238 11.805 5.627 1.00 0.00 O ATOM 441 CB ARG A 32 56.154 9.811 3.764 1.00 0.00 C ATOM 442 CG ARG A 32 56.854 8.690 2.985 1.00 0.00 C ATOM 443 CD ARG A 32 58.314 8.513 3.435 1.00 0.00 C ATOM 444 NE ARG A 32 59.036 9.841 3.595 1.00 0.00 N ATOM 445 CZ ARG A 32 58.981 10.772 2.685 1.00 0.00 C ATOM 446 NH1 ARG A 32 59.441 10.533 1.500 1.00 0.00 N ATOM 447 NH2 ARG A 32 58.506 11.943 2.980 1.00 0.00 N ATOM 0 H ARG A 32 53.749 9.519 5.334 1.00 0.00 H new ATOM 0 HA ARG A 32 56.591 8.672 5.611 1.00 0.00 H new ATOM 0 HB2 ARG A 32 55.210 10.057 3.277 1.00 0.00 H new ATOM 0 HB3 ARG A 32 56.770 10.710 3.738 1.00 0.00 H new ATOM 0 HG2 ARG A 32 56.313 7.755 3.128 1.00 0.00 H new ATOM 0 HG3 ARG A 32 56.826 8.915 1.919 1.00 0.00 H new ATOM 0 HD2 ARG A 32 58.337 7.974 4.382 1.00 0.00 H new ATOM 0 HD3 ARG A 32 58.844 7.900 2.706 1.00 0.00 H new ATOM 0 HE ARG A 32 59.581 10.009 4.441 1.00 0.00 H new ATOM 0 HH11 ARG A 32 59.843 9.621 1.283 1.00 0.00 H new ATOM 0 HH12 ARG A 32 59.402 11.257 0.782 1.00 0.00 H new ATOM 0 HH21 ARG A 32 58.175 12.136 3.925 1.00 0.00 H new ATOM 0 HH22 ARG A 32 58.464 12.671 2.267 1.00 0.00 H new ATOM 461 N PRO A 33 56.043 10.585 7.529 1.00 0.00 N ATOM 462 CA PRO A 33 56.271 11.821 8.384 1.00 0.00 C ATOM 463 C PRO A 33 57.119 11.562 9.664 1.00 0.00 C ATOM 464 O PRO A 33 58.333 11.652 9.597 1.00 0.00 O ATOM 465 CB PRO A 33 54.861 12.289 8.743 1.00 0.00 C ATOM 466 CG PRO A 33 54.001 11.005 8.751 1.00 0.00 C ATOM 467 CD PRO A 33 54.741 9.973 7.876 1.00 0.00 C ATOM 0 HA PRO A 33 56.853 12.564 7.839 1.00 0.00 H new ATOM 0 HB2 PRO A 33 54.844 12.781 9.716 1.00 0.00 H new ATOM 0 HB3 PRO A 33 54.487 13.009 8.015 1.00 0.00 H new ATOM 0 HG2 PRO A 33 53.873 10.631 9.767 1.00 0.00 H new ATOM 0 HG3 PRO A 33 53.004 11.204 8.357 1.00 0.00 H new ATOM 0 HD2 PRO A 33 54.882 9.036 8.414 1.00 0.00 H new ATOM 0 HD3 PRO A 33 54.168 9.741 6.978 1.00 0.00 H new ATOM 475 N ASN A 34 56.531 11.260 10.830 1.00 0.00 N ATOM 476 CA ASN A 34 57.389 10.997 12.048 1.00 0.00 C ATOM 477 C ASN A 34 57.202 9.625 12.692 1.00 0.00 C ATOM 478 O ASN A 34 57.974 9.265 13.554 1.00 0.00 O ATOM 479 CB ASN A 34 57.362 12.070 13.048 1.00 0.00 C ATOM 480 CG ASN A 34 55.934 12.490 13.431 1.00 0.00 C ATOM 481 OD1 ASN A 34 55.193 12.990 12.615 1.00 0.00 O ATOM 482 ND2 ASN A 34 55.513 12.307 14.646 1.00 0.00 N ATOM 0 H ASN A 34 55.524 11.188 10.978 1.00 0.00 H new ATOM 0 HA ASN A 34 58.393 10.987 11.625 1.00 0.00 H new ATOM 0 HB2 ASN A 34 57.891 11.741 13.942 1.00 0.00 H new ATOM 0 HB3 ASN A 34 57.899 12.936 12.660 1.00 0.00 H new ATOM 0 HD21 ASN A 34 54.566 12.584 14.905 1.00 0.00 H new ATOM 0 HD22 ASN A 34 56.129 11.886 15.341 1.00 0.00 H new ATOM 489 N TYR A 35 56.327 8.839 12.118 1.00 0.00 N ATOM 490 CA TYR A 35 56.171 7.365 12.403 1.00 0.00 C ATOM 491 C TYR A 35 57.476 6.734 13.052 1.00 0.00 C ATOM 492 O TYR A 35 57.463 6.135 14.107 1.00 0.00 O ATOM 493 CB TYR A 35 55.886 6.704 10.994 1.00 0.00 C ATOM 494 CG TYR A 35 56.563 7.376 9.732 1.00 0.00 C ATOM 495 CD1 TYR A 35 57.478 8.456 9.779 1.00 0.00 C ATOM 496 CD2 TYR A 35 56.295 6.846 8.484 1.00 0.00 C ATOM 497 CE1 TYR A 35 58.087 8.939 8.673 1.00 0.00 C ATOM 498 CE2 TYR A 35 56.930 7.363 7.356 1.00 0.00 C ATOM 499 CZ TYR A 35 57.840 8.406 7.456 1.00 0.00 C ATOM 500 OH TYR A 35 58.518 8.883 6.357 1.00 0.00 O ATOM 0 H TYR A 35 55.669 9.178 11.416 1.00 0.00 H new ATOM 0 HA TYR A 35 55.371 7.192 13.123 1.00 0.00 H new ATOM 0 HB2 TYR A 35 56.209 5.664 11.037 1.00 0.00 H new ATOM 0 HB3 TYR A 35 54.808 6.697 10.836 1.00 0.00 H new ATOM 0 HD1 TYR A 35 57.697 8.911 10.734 1.00 0.00 H new ATOM 0 HD2 TYR A 35 55.593 6.031 8.383 1.00 0.00 H new ATOM 0 HE1 TYR A 35 58.780 9.762 8.763 1.00 0.00 H new ATOM 0 HE2 TYR A 35 56.710 6.944 6.385 1.00 0.00 H new ATOM 0 HH TYR A 35 59.303 8.321 6.187 1.00 0.00 H new ATOM 510 N HIS A 36 58.566 6.959 12.378 1.00 0.00 N ATOM 511 CA HIS A 36 59.993 6.564 12.708 1.00 0.00 C ATOM 512 C HIS A 36 60.903 7.774 12.211 1.00 0.00 C ATOM 513 O HIS A 36 61.966 7.611 11.706 1.00 0.00 O ATOM 514 CB HIS A 36 60.285 5.316 11.920 1.00 0.00 C ATOM 515 CG HIS A 36 59.926 5.608 10.533 1.00 0.00 C ATOM 516 ND1 HIS A 36 59.109 4.789 9.865 1.00 0.00 N ATOM 517 CD2 HIS A 36 60.097 6.733 9.754 1.00 0.00 C ATOM 518 CE1 HIS A 36 58.807 5.413 8.761 1.00 0.00 C ATOM 519 NE2 HIS A 36 59.408 6.558 8.638 1.00 0.00 N ATOM 0 H HIS A 36 58.525 7.467 11.495 1.00 0.00 H new ATOM 0 HA HIS A 36 60.169 6.373 13.766 1.00 0.00 H new ATOM 0 HB2 HIS A 36 61.338 5.044 11.999 1.00 0.00 H new ATOM 0 HB3 HIS A 36 59.709 4.473 12.301 1.00 0.00 H new ATOM 0 HD2 HIS A 36 60.687 7.601 10.009 1.00 0.00 H new ATOM 0 HE1 HIS A 36 58.125 5.018 8.023 1.00 0.00 H new ATOM 0 HE2 HIS A 36 59.359 7.194 7.842 1.00 0.00 H new ATOM 527 N CYS A 37 60.348 8.960 12.255 1.00 0.00 N ATOM 528 CA CYS A 37 60.916 10.265 11.717 1.00 0.00 C ATOM 529 C CYS A 37 61.770 10.081 10.457 1.00 0.00 C ATOM 530 O CYS A 37 62.940 10.372 10.416 1.00 0.00 O ATOM 531 CB CYS A 37 61.559 10.988 12.839 1.00 0.00 C ATOM 532 SG CYS A 37 62.785 9.953 13.698 1.00 0.00 S ATOM 0 H CYS A 37 59.433 9.096 12.684 1.00 0.00 H new ATOM 0 HA CYS A 37 60.114 10.901 11.342 1.00 0.00 H new ATOM 0 HB2 CYS A 37 62.044 11.888 12.461 1.00 0.00 H new ATOM 0 HB3 CYS A 37 60.796 11.311 13.547 1.00 0.00 H new ATOM 0 HG CYS A 37 62.241 8.820 14.029 1.00 0.00 H new ATOM 538 N GLN A 38 61.083 9.537 9.460 1.00 0.00 N ATOM 539 CA GLN A 38 61.591 9.135 8.082 1.00 0.00 C ATOM 540 C GLN A 38 63.057 8.727 8.135 1.00 0.00 C ATOM 541 O GLN A 38 63.801 9.043 7.239 1.00 0.00 O ATOM 542 CB GLN A 38 61.361 10.240 7.015 1.00 0.00 C ATOM 543 CG GLN A 38 60.341 11.290 7.477 1.00 0.00 C ATOM 544 CD GLN A 38 60.143 12.344 6.394 1.00 0.00 C ATOM 545 OE1 GLN A 38 59.219 12.255 5.620 1.00 0.00 O ATOM 546 NE2 GLN A 38 60.969 13.343 6.299 1.00 0.00 N ATOM 0 H GLN A 38 60.088 9.337 9.562 1.00 0.00 H new ATOM 0 HA GLN A 38 61.003 8.271 7.773 1.00 0.00 H new ATOM 0 HB2 GLN A 38 62.309 10.730 6.792 1.00 0.00 H new ATOM 0 HB3 GLN A 38 61.014 9.782 6.089 1.00 0.00 H new ATOM 0 HG2 GLN A 38 59.390 10.808 7.704 1.00 0.00 H new ATOM 0 HG3 GLN A 38 60.686 11.763 8.396 1.00 0.00 H new ATOM 0 HE21 GLN A 38 61.750 13.422 6.950 1.00 0.00 H new ATOM 0 HE22 GLN A 38 60.836 14.048 5.574 1.00 0.00 H new ATOM 555 N LEU A 39 63.441 8.035 9.202 1.00 0.00 N ATOM 556 CA LEU A 39 64.862 7.602 9.442 1.00 0.00 C ATOM 557 C LEU A 39 64.868 6.416 10.381 1.00 0.00 C ATOM 558 O LEU A 39 65.398 5.369 10.061 1.00 0.00 O ATOM 559 CB LEU A 39 65.570 8.750 10.132 1.00 0.00 C ATOM 560 CG LEU A 39 65.584 9.960 9.209 1.00 0.00 C ATOM 561 CD1 LEU A 39 66.273 11.099 9.898 1.00 0.00 C ATOM 562 CD2 LEU A 39 66.249 9.601 7.873 1.00 0.00 C ATOM 0 H LEU A 39 62.797 7.746 9.938 1.00 0.00 H new ATOM 0 HA LEU A 39 65.347 7.334 8.503 1.00 0.00 H new ATOM 0 HB2 LEU A 39 65.064 8.996 11.065 1.00 0.00 H new ATOM 0 HB3 LEU A 39 66.590 8.462 10.389 1.00 0.00 H new ATOM 0 HG LEU A 39 64.564 10.271 8.983 1.00 0.00 H new ATOM 0 HD11 LEU A 39 66.285 11.968 9.240 1.00 0.00 H new ATOM 0 HD12 LEU A 39 65.739 11.346 10.816 1.00 0.00 H new ATOM 0 HD13 LEU A 39 67.296 10.812 10.140 1.00 0.00 H new ATOM 0 HD21 LEU A 39 66.253 10.475 7.222 1.00 0.00 H new ATOM 0 HD22 LEU A 39 67.274 9.278 8.052 1.00 0.00 H new ATOM 0 HD23 LEU A 39 65.693 8.795 7.395 1.00 0.00 H new ATOM 574 N CYS A 40 64.197 6.567 11.524 1.00 0.00 N ATOM 575 CA CYS A 40 64.039 5.443 12.478 1.00 0.00 C ATOM 576 C CYS A 40 63.507 4.223 11.668 1.00 0.00 C ATOM 577 O CYS A 40 63.831 3.101 11.993 1.00 0.00 O ATOM 578 CB CYS A 40 63.101 5.798 13.651 1.00 0.00 C ATOM 579 SG CYS A 40 63.591 7.378 14.404 1.00 0.00 S ATOM 0 H CYS A 40 63.756 7.439 11.818 1.00 0.00 H new ATOM 0 HA CYS A 40 64.999 5.209 12.938 1.00 0.00 H new ATOM 0 HB2 CYS A 40 62.073 5.862 13.295 1.00 0.00 H new ATOM 0 HB3 CYS A 40 63.131 5.007 14.400 1.00 0.00 H new ATOM 0 HG CYS A 40 63.442 8.336 13.538 1.00 0.00 H new ATOM 585 N PHE A 41 62.729 4.504 10.565 1.00 0.00 N ATOM 586 CA PHE A 41 62.161 3.513 9.602 1.00 0.00 C ATOM 587 C PHE A 41 62.193 2.083 10.197 1.00 0.00 C ATOM 588 O PHE A 41 62.931 1.212 9.769 1.00 0.00 O ATOM 589 CB PHE A 41 62.964 3.702 8.270 1.00 0.00 C ATOM 590 CG PHE A 41 62.318 4.748 7.348 1.00 0.00 C ATOM 591 CD1 PHE A 41 60.946 4.733 6.994 1.00 0.00 C ATOM 592 CD2 PHE A 41 63.118 5.775 6.854 1.00 0.00 C ATOM 593 CE1 PHE A 41 60.430 5.740 6.186 1.00 0.00 C ATOM 594 CE2 PHE A 41 62.586 6.766 6.057 1.00 0.00 C ATOM 595 CZ PHE A 41 61.251 6.754 5.732 1.00 0.00 C ATOM 0 H PHE A 41 62.477 5.462 10.322 1.00 0.00 H new ATOM 0 HA PHE A 41 61.103 3.674 9.395 1.00 0.00 H new ATOM 0 HB2 PHE A 41 63.985 4.006 8.503 1.00 0.00 H new ATOM 0 HB3 PHE A 41 63.027 2.748 7.747 1.00 0.00 H new ATOM 0 HD1 PHE A 41 60.303 3.942 7.351 1.00 0.00 H new ATOM 0 HD2 PHE A 41 64.170 5.795 7.099 1.00 0.00 H new ATOM 0 HE1 PHE A 41 59.385 5.729 5.913 1.00 0.00 H new ATOM 0 HE2 PHE A 41 63.222 7.556 5.686 1.00 0.00 H new ATOM 0 HZ PHE A 41 60.841 7.542 5.118 1.00 0.00 H new ATOM 605 N LEU A 42 61.369 1.879 11.227 1.00 0.00 N ATOM 606 CA LEU A 42 61.288 0.554 11.935 1.00 0.00 C ATOM 607 C LEU A 42 59.825 0.037 11.992 1.00 0.00 C ATOM 608 O LEU A 42 59.570 -1.104 11.658 1.00 0.00 O ATOM 609 CB LEU A 42 61.831 0.725 13.367 1.00 0.00 C ATOM 610 CG LEU A 42 62.759 -0.446 13.726 1.00 0.00 C ATOM 611 CD1 LEU A 42 64.147 0.087 14.086 1.00 0.00 C ATOM 612 CD2 LEU A 42 62.189 -1.204 14.926 1.00 0.00 C ATOM 0 H LEU A 42 60.745 2.593 11.603 1.00 0.00 H new ATOM 0 HA LEU A 42 61.882 -0.176 11.386 1.00 0.00 H new ATOM 0 HB2 LEU A 42 62.374 1.667 13.448 1.00 0.00 H new ATOM 0 HB3 LEU A 42 61.003 0.773 14.074 1.00 0.00 H new ATOM 0 HG LEU A 42 62.834 -1.116 12.869 1.00 0.00 H new ATOM 0 HD11 LEU A 42 64.802 -0.746 14.340 1.00 0.00 H new ATOM 0 HD12 LEU A 42 64.561 0.628 13.235 1.00 0.00 H new ATOM 0 HD13 LEU A 42 64.068 0.760 14.940 1.00 0.00 H new ATOM 0 HD21 LEU A 42 62.849 -2.034 15.179 1.00 0.00 H new ATOM 0 HD22 LEU A 42 62.111 -0.530 15.779 1.00 0.00 H new ATOM 0 HD23 LEU A 42 61.200 -1.589 14.677 1.00 0.00 H new ATOM 624 N ARG A 43 58.867 0.859 12.425 1.00 0.00 N ATOM 625 CA ARG A 43 57.421 0.384 12.519 1.00 0.00 C ATOM 626 C ARG A 43 56.516 0.890 11.350 1.00 0.00 C ATOM 627 O ARG A 43 55.350 0.540 11.292 1.00 0.00 O ATOM 628 CB ARG A 43 56.802 0.773 13.891 1.00 0.00 C ATOM 629 CG ARG A 43 57.053 2.254 14.276 1.00 0.00 C ATOM 630 CD ARG A 43 56.284 3.215 13.356 1.00 0.00 C ATOM 631 NE ARG A 43 54.807 2.961 13.454 1.00 0.00 N ATOM 632 CZ ARG A 43 53.967 3.799 12.935 1.00 0.00 C ATOM 633 NH1 ARG A 43 53.747 4.936 13.517 1.00 0.00 N ATOM 634 NH2 ARG A 43 53.349 3.490 11.840 1.00 0.00 N ATOM 0 H ARG A 43 59.022 1.825 12.713 1.00 0.00 H new ATOM 0 HA ARG A 43 57.457 -0.702 12.430 1.00 0.00 H new ATOM 0 HB2 ARG A 43 55.728 0.588 13.863 1.00 0.00 H new ATOM 0 HB3 ARG A 43 57.216 0.128 14.665 1.00 0.00 H new ATOM 0 HG2 ARG A 43 56.750 2.418 15.310 1.00 0.00 H new ATOM 0 HG3 ARG A 43 58.120 2.470 14.219 1.00 0.00 H new ATOM 0 HD2 ARG A 43 56.502 4.247 13.633 1.00 0.00 H new ATOM 0 HD3 ARG A 43 56.615 3.085 12.325 1.00 0.00 H new ATOM 0 HE ARG A 43 54.465 2.127 13.930 1.00 0.00 H new ATOM 0 HH11 ARG A 43 54.235 5.169 14.382 1.00 0.00 H new ATOM 0 HH12 ARG A 43 53.086 5.598 13.110 1.00 0.00 H new ATOM 0 HH21 ARG A 43 53.525 2.591 11.391 1.00 0.00 H new ATOM 0 HH22 ARG A 43 52.686 4.146 11.426 1.00 0.00 H new ATOM 648 N SER A 44 57.034 1.683 10.421 1.00 0.00 N ATOM 649 CA SER A 44 56.200 2.168 9.253 1.00 0.00 C ATOM 650 C SER A 44 56.901 1.755 7.936 1.00 0.00 C ATOM 651 O SER A 44 56.599 0.698 7.428 1.00 0.00 O ATOM 652 CB SER A 44 55.999 3.667 9.341 1.00 0.00 C ATOM 653 OG SER A 44 54.996 4.037 8.406 1.00 0.00 O ATOM 0 H SER A 44 57.999 2.015 10.422 1.00 0.00 H new ATOM 0 HA SER A 44 55.211 1.711 9.278 1.00 0.00 H new ATOM 0 HB2 SER A 44 55.701 3.952 10.350 1.00 0.00 H new ATOM 0 HB3 SER A 44 56.931 4.189 9.125 1.00 0.00 H new ATOM 0 HG SER A 44 54.295 4.547 8.863 1.00 0.00 H new ATOM 659 N LEU A 45 57.874 2.539 7.412 1.00 0.00 N ATOM 660 CA LEU A 45 58.647 2.164 6.191 1.00 0.00 C ATOM 661 C LEU A 45 57.787 2.332 4.944 1.00 0.00 C ATOM 662 O LEU A 45 57.974 3.278 4.202 1.00 0.00 O ATOM 663 CB LEU A 45 59.217 0.716 6.328 1.00 0.00 C ATOM 664 CG LEU A 45 60.290 0.627 7.444 1.00 0.00 C ATOM 665 CD1 LEU A 45 61.476 1.477 7.064 1.00 0.00 C ATOM 666 CD2 LEU A 45 59.775 1.139 8.804 1.00 0.00 C ATOM 0 H LEU A 45 58.146 3.437 7.812 1.00 0.00 H new ATOM 0 HA LEU A 45 59.499 2.836 6.087 1.00 0.00 H new ATOM 0 HB2 LEU A 45 58.404 0.024 6.548 1.00 0.00 H new ATOM 0 HB3 LEU A 45 59.652 0.405 5.378 1.00 0.00 H new ATOM 0 HG LEU A 45 60.554 -0.426 7.543 1.00 0.00 H new ATOM 0 HD11 LEU A 45 62.232 1.417 7.846 1.00 0.00 H new ATOM 0 HD12 LEU A 45 61.896 1.117 6.125 1.00 0.00 H new ATOM 0 HD13 LEU A 45 61.158 2.513 6.946 1.00 0.00 H new ATOM 0 HD21 LEU A 45 60.567 1.054 9.548 1.00 0.00 H new ATOM 0 HD22 LEU A 45 59.476 2.183 8.710 1.00 0.00 H new ATOM 0 HD23 LEU A 45 58.918 0.543 9.116 1.00 0.00 H new ATOM 678 N GLY A 46 56.879 1.428 4.686 1.00 0.00 N ATOM 679 CA GLY A 46 56.031 1.547 3.443 1.00 0.00 C ATOM 680 C GLY A 46 56.643 0.719 2.294 1.00 0.00 C ATOM 681 O GLY A 46 55.946 0.261 1.406 1.00 0.00 O ATOM 0 H GLY A 46 56.682 0.616 5.271 1.00 0.00 H new ATOM 0 HA2 GLY A 46 55.019 1.200 3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 46 55.955 2.593 3.146 1.00 0.00 H new ATOM 685 N ILE A 47 57.952 0.589 2.305 1.00 0.00 N ATOM 686 CA ILE A 47 58.727 -0.131 1.244 1.00 0.00 C ATOM 687 C ILE A 47 60.051 -0.658 1.851 1.00 0.00 C ATOM 688 O ILE A 47 61.066 -0.704 1.167 1.00 0.00 O ATOM 689 CB ILE A 47 59.066 0.889 0.121 1.00 0.00 C ATOM 690 CG1 ILE A 47 59.083 2.360 0.655 1.00 0.00 C ATOM 691 CG2 ILE A 47 58.016 0.767 -0.970 1.00 0.00 C ATOM 692 CD1 ILE A 47 60.175 2.567 1.731 1.00 0.00 C ATOM 0 H ILE A 47 58.540 0.973 3.045 1.00 0.00 H new ATOM 0 HA ILE A 47 58.146 -0.964 0.849 1.00 0.00 H new ATOM 0 HB ILE A 47 60.061 0.664 -0.262 1.00 0.00 H new ATOM 0 HG12 ILE A 47 59.255 3.046 -0.174 1.00 0.00 H new ATOM 0 HG13 ILE A 47 58.108 2.606 1.075 1.00 0.00 H new ATOM 0 HG21 ILE A 47 58.237 1.476 -1.768 1.00 0.00 H new ATOM 0 HG22 ILE A 47 58.025 -0.246 -1.372 1.00 0.00 H new ATOM 0 HG23 ILE A 47 57.032 0.984 -0.554 1.00 0.00 H new ATOM 0 HD11 ILE A 47 60.154 3.601 2.076 1.00 0.00 H new ATOM 0 HD12 ILE A 47 59.988 1.900 2.572 1.00 0.00 H new ATOM 0 HD13 ILE A 47 61.153 2.347 1.304 1.00 0.00 H new ATOM 704 N ASP A 48 60.074 -0.989 3.151 1.00 0.00 N ATOM 705 CA ASP A 48 61.353 -1.414 3.820 1.00 0.00 C ATOM 706 C ASP A 48 62.396 -0.282 3.542 1.00 0.00 C ATOM 707 O ASP A 48 63.529 -0.529 3.162 1.00 0.00 O ATOM 708 CB ASP A 48 61.781 -2.794 3.259 1.00 0.00 C ATOM 709 CG ASP A 48 63.161 -3.223 3.783 1.00 0.00 C ATOM 710 OD1 ASP A 48 63.351 -3.242 4.988 1.00 0.00 O ATOM 711 OD2 ASP A 48 64.013 -3.512 2.964 1.00 0.00 O ATOM 0 H ASP A 48 59.257 -0.978 3.761 1.00 0.00 H new ATOM 0 HA ASP A 48 61.251 -1.541 4.898 1.00 0.00 H new ATOM 0 HB2 ASP A 48 61.039 -3.544 3.534 1.00 0.00 H new ATOM 0 HB3 ASP A 48 61.803 -2.752 2.170 1.00 0.00 H new ATOM 716 N TYR A 49 61.941 0.972 3.692 1.00 0.00 N ATOM 717 CA TYR A 49 62.755 2.221 3.422 1.00 0.00 C ATOM 718 C TYR A 49 64.258 1.990 3.455 1.00 0.00 C ATOM 719 O TYR A 49 64.837 1.777 4.511 1.00 0.00 O ATOM 720 CB TYR A 49 62.406 3.291 4.469 1.00 0.00 C ATOM 721 CG TYR A 49 62.031 4.575 3.778 1.00 0.00 C ATOM 722 CD1 TYR A 49 62.999 5.515 3.439 1.00 0.00 C ATOM 723 CD2 TYR A 49 60.701 4.829 3.480 1.00 0.00 C ATOM 724 CE1 TYR A 49 62.633 6.681 2.799 1.00 0.00 C ATOM 725 CE2 TYR A 49 60.326 5.991 2.851 1.00 0.00 C ATOM 726 CZ TYR A 49 61.298 6.935 2.494 1.00 0.00 C ATOM 727 OH TYR A 49 60.950 8.106 1.846 1.00 0.00 O ATOM 0 H TYR A 49 60.992 1.175 4.006 1.00 0.00 H new ATOM 0 HA TYR A 49 62.498 2.542 2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 49 61.580 2.948 5.092 1.00 0.00 H new ATOM 0 HB3 TYR A 49 63.257 3.458 5.130 1.00 0.00 H new ATOM 0 HD1 TYR A 49 64.036 5.332 3.677 1.00 0.00 H new ATOM 0 HD2 TYR A 49 59.948 4.102 3.747 1.00 0.00 H new ATOM 0 HE1 TYR A 49 63.389 7.404 2.532 1.00 0.00 H new ATOM 0 HE2 TYR A 49 59.285 6.177 2.632 1.00 0.00 H new ATOM 0 HH TYR A 49 61.690 8.395 1.272 1.00 0.00 H new ATOM 737 N LEU A 50 64.895 2.129 2.304 1.00 0.00 N ATOM 738 CA LEU A 50 66.400 2.060 2.229 1.00 0.00 C ATOM 739 C LEU A 50 66.933 3.080 3.283 1.00 0.00 C ATOM 740 O LEU A 50 67.970 2.880 3.884 1.00 0.00 O ATOM 741 CB LEU A 50 66.807 2.472 0.784 1.00 0.00 C ATOM 742 CG LEU A 50 68.230 3.072 0.698 1.00 0.00 C ATOM 743 CD1 LEU A 50 68.724 2.972 -0.739 1.00 0.00 C ATOM 744 CD2 LEU A 50 68.223 4.554 1.088 1.00 0.00 C ATOM 0 H LEU A 50 64.432 2.288 1.409 1.00 0.00 H new ATOM 0 HA LEU A 50 66.805 1.070 2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 50 66.748 1.599 0.134 1.00 0.00 H new ATOM 0 HB3 LEU A 50 66.090 3.200 0.405 1.00 0.00 H new ATOM 0 HG LEU A 50 68.876 2.519 1.380 1.00 0.00 H new ATOM 0 HD11 LEU A 50 69.727 3.393 -0.809 1.00 0.00 H new ATOM 0 HD12 LEU A 50 68.747 1.926 -1.044 1.00 0.00 H new ATOM 0 HD13 LEU A 50 68.052 3.526 -1.394 1.00 0.00 H new ATOM 0 HD21 LEU A 50 69.235 4.953 1.020 1.00 0.00 H new ATOM 0 HD22 LEU A 50 67.569 5.105 0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 50 67.860 4.660 2.110 1.00 0.00 H new ATOM 756 N ASP A 51 66.159 4.164 3.446 1.00 0.00 N ATOM 757 CA ASP A 51 66.394 5.302 4.358 1.00 0.00 C ATOM 758 C ASP A 51 67.010 6.378 3.471 1.00 0.00 C ATOM 759 O ASP A 51 68.205 6.558 3.382 1.00 0.00 O ATOM 760 CB ASP A 51 67.193 4.906 5.613 1.00 0.00 C ATOM 761 CG ASP A 51 67.279 6.062 6.628 1.00 0.00 C ATOM 762 OD1 ASP A 51 67.435 7.202 6.225 1.00 0.00 O ATOM 763 OD2 ASP A 51 67.206 5.777 7.799 1.00 0.00 O ATOM 0 H ASP A 51 65.297 4.280 2.912 1.00 0.00 H new ATOM 0 HA ASP A 51 65.483 5.686 4.816 1.00 0.00 H new ATOM 0 HB2 ASP A 51 66.724 4.043 6.085 1.00 0.00 H new ATOM 0 HB3 ASP A 51 68.199 4.603 5.322 1.00 0.00 H new ATOM 768 N ALA A 52 66.137 7.053 2.752 1.00 0.00 N ATOM 769 CA ALA A 52 66.526 8.121 1.782 1.00 0.00 C ATOM 770 C ALA A 52 66.963 9.367 2.569 1.00 0.00 C ATOM 771 O ALA A 52 66.324 10.408 2.547 1.00 0.00 O ATOM 772 CB ALA A 52 65.303 8.400 0.898 1.00 0.00 C ATOM 0 H ALA A 52 65.131 6.896 2.805 1.00 0.00 H new ATOM 0 HA ALA A 52 67.362 7.821 1.150 1.00 0.00 H new ATOM 0 HB1 ALA A 52 65.547 9.177 0.174 1.00 0.00 H new ATOM 0 HB2 ALA A 52 65.020 7.489 0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 52 64.472 8.732 1.521 1.00 0.00 H new ATOM 778 N SER A 53 68.037 9.212 3.306 1.00 0.00 N ATOM 779 CA SER A 53 68.572 10.288 4.188 1.00 0.00 C ATOM 780 C SER A 53 69.867 9.751 4.839 1.00 0.00 C ATOM 781 O SER A 53 70.928 10.333 4.710 1.00 0.00 O ATOM 782 CB SER A 53 67.511 10.571 5.260 1.00 0.00 C ATOM 783 OG SER A 53 67.982 11.584 6.149 1.00 0.00 O ATOM 0 H SER A 53 68.581 8.350 3.330 1.00 0.00 H new ATOM 0 HA SER A 53 68.792 11.205 3.641 1.00 0.00 H new ATOM 0 HB2 SER A 53 66.581 10.891 4.789 1.00 0.00 H new ATOM 0 HB3 SER A 53 67.290 9.660 5.816 1.00 0.00 H new ATOM 0 HG SER A 53 67.243 12.183 6.383 1.00 0.00 H new ATOM 789 N LEU A 54 69.762 8.613 5.506 1.00 0.00 N ATOM 790 CA LEU A 54 70.937 7.948 6.161 1.00 0.00 C ATOM 791 C LEU A 54 71.337 6.685 5.352 1.00 0.00 C ATOM 792 O LEU A 54 72.513 6.376 5.243 1.00 0.00 O ATOM 793 CB LEU A 54 70.562 7.526 7.599 1.00 0.00 C ATOM 794 CG LEU A 54 69.938 8.700 8.373 1.00 0.00 C ATOM 795 CD1 LEU A 54 69.142 8.162 9.561 1.00 0.00 C ATOM 796 CD2 LEU A 54 71.037 9.630 8.886 1.00 0.00 C ATOM 0 H LEU A 54 68.883 8.109 5.623 1.00 0.00 H new ATOM 0 HA LEU A 54 71.772 8.648 6.190 1.00 0.00 H new ATOM 0 HB2 LEU A 54 69.860 6.693 7.566 1.00 0.00 H new ATOM 0 HB3 LEU A 54 71.451 7.173 8.122 1.00 0.00 H new ATOM 0 HG LEU A 54 69.278 9.254 7.706 1.00 0.00 H new ATOM 0 HD11 LEU A 54 68.700 8.994 10.109 1.00 0.00 H new ATOM 0 HD12 LEU A 54 68.351 7.504 9.201 1.00 0.00 H new ATOM 0 HD13 LEU A 54 69.806 7.604 10.221 1.00 0.00 H new ATOM 0 HD21 LEU A 54 70.587 10.458 9.433 1.00 0.00 H new ATOM 0 HD22 LEU A 54 71.702 9.076 9.549 1.00 0.00 H new ATOM 0 HD23 LEU A 54 71.607 10.019 8.043 1.00 0.00 H new ATOM 808 N ARG A 55 70.355 5.964 4.778 1.00 0.00 N ATOM 809 CA ARG A 55 70.603 4.729 3.970 1.00 0.00 C ATOM 810 C ARG A 55 71.191 3.639 4.903 1.00 0.00 C ATOM 811 O ARG A 55 72.396 3.482 5.039 1.00 0.00 O ATOM 812 CB ARG A 55 71.520 5.100 2.802 1.00 0.00 C ATOM 813 CG ARG A 55 71.625 3.948 1.798 1.00 0.00 C ATOM 814 CD ARG A 55 72.878 3.103 2.074 1.00 0.00 C ATOM 815 NE ARG A 55 74.043 3.980 2.482 1.00 0.00 N ATOM 816 CZ ARG A 55 74.490 4.939 1.720 1.00 0.00 C ATOM 817 NH1 ARG A 55 74.914 4.674 0.520 1.00 0.00 N ATOM 818 NH2 ARG A 55 74.514 6.159 2.172 1.00 0.00 N ATOM 0 H ARG A 55 69.368 6.210 4.854 1.00 0.00 H new ATOM 0 HA ARG A 55 69.688 4.318 3.544 1.00 0.00 H new ATOM 0 HB2 ARG A 55 71.136 5.989 2.302 1.00 0.00 H new ATOM 0 HB3 ARG A 55 72.512 5.350 3.179 1.00 0.00 H new ATOM 0 HG2 ARG A 55 70.736 3.321 1.861 1.00 0.00 H new ATOM 0 HG3 ARG A 55 71.664 4.345 0.784 1.00 0.00 H new ATOM 0 HD2 ARG A 55 72.668 2.381 2.863 1.00 0.00 H new ATOM 0 HD3 ARG A 55 73.141 2.534 1.182 1.00 0.00 H new ATOM 0 HE ARG A 55 74.493 3.815 3.382 1.00 0.00 H new ATOM 0 HH11 ARG A 55 74.897 3.715 0.173 1.00 0.00 H new ATOM 0 HH12 ARG A 55 75.263 5.425 -0.075 1.00 0.00 H new ATOM 0 HH21 ARG A 55 74.185 6.360 3.116 1.00 0.00 H new ATOM 0 HH22 ARG A 55 74.862 6.915 1.582 1.00 0.00 H new ATOM 832 N LYS A 56 70.301 2.924 5.574 1.00 0.00 N ATOM 833 CA LYS A 56 70.682 1.842 6.576 1.00 0.00 C ATOM 834 C LYS A 56 71.790 0.884 6.066 1.00 0.00 C ATOM 835 O LYS A 56 72.665 0.504 6.826 1.00 0.00 O ATOM 836 CB LYS A 56 69.419 1.030 6.967 1.00 0.00 C ATOM 837 CG LYS A 56 68.778 0.343 5.743 1.00 0.00 C ATOM 838 CD LYS A 56 67.252 0.279 5.928 1.00 0.00 C ATOM 839 CE LYS A 56 66.696 -1.023 5.329 1.00 0.00 C ATOM 840 NZ LYS A 56 65.202 -1.012 5.383 1.00 0.00 N ATOM 0 H LYS A 56 69.294 3.047 5.468 1.00 0.00 H new ATOM 0 HA LYS A 56 71.096 2.352 7.446 1.00 0.00 H new ATOM 0 HB2 LYS A 56 69.686 0.277 7.708 1.00 0.00 H new ATOM 0 HB3 LYS A 56 68.691 1.693 7.434 1.00 0.00 H new ATOM 0 HG2 LYS A 56 69.022 0.894 4.835 1.00 0.00 H new ATOM 0 HG3 LYS A 56 69.183 -0.662 5.624 1.00 0.00 H new ATOM 0 HD2 LYS A 56 67.005 0.334 6.988 1.00 0.00 H new ATOM 0 HD3 LYS A 56 66.784 1.138 5.446 1.00 0.00 H new ATOM 0 HE2 LYS A 56 67.030 -1.130 4.297 1.00 0.00 H new ATOM 0 HE3 LYS A 56 67.082 -1.881 5.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 64.847 -1.989 5.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 64.890 -0.539 6.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 64.829 -0.500 4.559 1.00 0.00 H new ATOM 854 N LYS A 57 71.760 0.500 4.804 1.00 0.00 N ATOM 855 CA LYS A 57 72.812 -0.433 4.242 1.00 0.00 C ATOM 856 C LYS A 57 72.938 -0.186 2.728 1.00 0.00 C ATOM 857 O LYS A 57 73.887 0.432 2.292 1.00 0.00 O ATOM 858 CB LYS A 57 72.416 -1.906 4.509 1.00 0.00 C ATOM 859 CG LYS A 57 72.932 -2.364 5.879 1.00 0.00 C ATOM 860 CD LYS A 57 71.758 -2.439 6.867 1.00 0.00 C ATOM 861 CE LYS A 57 72.273 -2.282 8.305 1.00 0.00 C ATOM 862 NZ LYS A 57 72.670 -3.622 8.843 1.00 0.00 N ATOM 0 H LYS A 57 71.050 0.793 4.133 1.00 0.00 H new ATOM 0 HA LYS A 57 73.769 -0.241 4.727 1.00 0.00 H new ATOM 0 HB2 LYS A 57 71.332 -2.010 4.470 1.00 0.00 H new ATOM 0 HB3 LYS A 57 72.826 -2.546 3.728 1.00 0.00 H new ATOM 0 HG2 LYS A 57 73.411 -3.339 5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 57 73.687 -1.669 6.246 1.00 0.00 H new ATOM 0 HD2 LYS A 57 71.033 -1.656 6.644 1.00 0.00 H new ATOM 0 HD3 LYS A 57 71.241 -3.392 6.759 1.00 0.00 H new ATOM 0 HE2 LYS A 57 73.126 -1.603 8.325 1.00 0.00 H new ATOM 0 HE3 LYS A 57 71.499 -1.841 8.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 73.019 -3.516 9.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 71.846 -4.256 8.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 73.422 -4.026 8.248 1.00 0.00 H new ATOM 876 N ASN A 58 71.957 -0.653 1.958 1.00 0.00 N ATOM 877 CA ASN A 58 71.882 -0.478 0.453 1.00 0.00 C ATOM 878 C ASN A 58 73.252 -0.315 -0.235 1.00 0.00 C ATOM 879 O ASN A 58 73.709 0.778 -0.543 1.00 0.00 O ATOM 880 CB ASN A 58 70.929 0.684 0.169 1.00 0.00 C ATOM 881 CG ASN A 58 69.521 0.116 0.255 1.00 0.00 C ATOM 882 OD1 ASN A 58 68.898 -0.155 -0.745 1.00 0.00 O ATOM 883 ND2 ASN A 58 68.993 -0.092 1.420 1.00 0.00 N ATOM 0 H ASN A 58 71.167 -1.175 2.337 1.00 0.00 H new ATOM 0 HA ASN A 58 71.496 -1.397 0.012 1.00 0.00 H new ATOM 0 HB2 ASN A 58 71.069 1.487 0.893 1.00 0.00 H new ATOM 0 HB3 ASN A 58 71.117 1.108 -0.817 1.00 0.00 H new ATOM 0 HD21 ASN A 58 68.054 -0.484 1.492 1.00 0.00 H new ATOM 0 HD22 ASN A 58 69.517 0.136 2.265 1.00 0.00 H new ATOM 1057 N GLY A 68 64.225 3.338 -9.572 1.00 0.00 N ATOM 1058 CA GLY A 68 64.264 3.699 -8.113 1.00 0.00 C ATOM 1059 C GLY A 68 65.434 4.649 -7.806 1.00 0.00 C ATOM 1060 O GLY A 68 66.294 4.327 -7.005 1.00 0.00 O ATOM 0 HA2 GLY A 68 63.324 4.171 -7.827 1.00 0.00 H new ATOM 0 HA3 GLY A 68 64.361 2.793 -7.514 1.00 0.00 H new ATOM 1064 N ARG A 69 65.447 5.831 -8.407 1.00 0.00 N ATOM 1065 CA ARG A 69 66.537 6.839 -8.128 1.00 0.00 C ATOM 1066 C ARG A 69 66.374 7.320 -6.673 1.00 0.00 C ATOM 1067 O ARG A 69 67.325 7.333 -5.907 1.00 0.00 O ATOM 1068 CB ARG A 69 66.421 8.029 -9.101 1.00 0.00 C ATOM 1069 CG ARG A 69 66.621 7.549 -10.549 1.00 0.00 C ATOM 1070 CD ARG A 69 67.742 8.357 -11.218 1.00 0.00 C ATOM 1071 NE ARG A 69 67.812 8.043 -12.694 1.00 0.00 N ATOM 1072 CZ ARG A 69 67.670 6.823 -13.137 1.00 0.00 C ATOM 1073 NH1 ARG A 69 68.666 5.995 -13.081 1.00 0.00 N ATOM 1074 NH2 ARG A 69 66.529 6.442 -13.623 1.00 0.00 N ATOM 0 H ARG A 69 64.746 6.139 -9.081 1.00 0.00 H new ATOM 0 HA ARG A 69 67.518 6.386 -8.267 1.00 0.00 H new ATOM 0 HB2 ARG A 69 65.443 8.500 -8.997 1.00 0.00 H new ATOM 0 HB3 ARG A 69 67.166 8.785 -8.854 1.00 0.00 H new ATOM 0 HG2 ARG A 69 66.871 6.488 -10.558 1.00 0.00 H new ATOM 0 HG3 ARG A 69 65.694 7.663 -11.110 1.00 0.00 H new ATOM 0 HD2 ARG A 69 67.565 9.423 -11.075 1.00 0.00 H new ATOM 0 HD3 ARG A 69 68.697 8.126 -10.745 1.00 0.00 H new ATOM 0 HE ARG A 69 67.974 8.800 -13.358 1.00 0.00 H new ATOM 0 HH11 ARG A 69 69.559 6.297 -12.691 1.00 0.00 H new ATOM 0 HH12 ARG A 69 68.557 5.042 -13.427 1.00 0.00 H new ATOM 0 HH21 ARG A 69 65.746 7.095 -13.658 1.00 0.00 H new ATOM 0 HH22 ARG A 69 66.415 5.490 -13.970 1.00 0.00 H new ATOM 1088 N GLN A 70 65.153 7.638 -6.276 1.00 0.00 N ATOM 1089 CA GLN A 70 64.866 8.034 -4.877 1.00 0.00 C ATOM 1090 C GLN A 70 64.695 6.718 -4.075 1.00 0.00 C ATOM 1091 O GLN A 70 64.138 5.765 -4.598 1.00 0.00 O ATOM 1092 CB GLN A 70 63.564 8.869 -4.879 1.00 0.00 C ATOM 1093 CG GLN A 70 62.851 8.798 -3.522 1.00 0.00 C ATOM 1094 CD GLN A 70 62.392 10.185 -3.055 1.00 0.00 C ATOM 1095 OE1 GLN A 70 62.633 10.557 -1.931 1.00 0.00 O ATOM 1096 NE2 GLN A 70 61.709 10.957 -3.850 1.00 0.00 N ATOM 0 H GLN A 70 64.337 7.635 -6.888 1.00 0.00 H new ATOM 0 HA GLN A 70 65.658 8.635 -4.430 1.00 0.00 H new ATOM 0 HB2 GLN A 70 63.796 9.907 -5.116 1.00 0.00 H new ATOM 0 HB3 GLN A 70 62.898 8.505 -5.661 1.00 0.00 H new ATOM 0 HG2 GLN A 70 61.989 8.135 -3.597 1.00 0.00 H new ATOM 0 HG3 GLN A 70 63.522 8.366 -2.779 1.00 0.00 H new ATOM 0 HE21 GLN A 70 61.500 10.653 -4.801 1.00 0.00 H new ATOM 0 HE22 GLN A 70 61.383 11.866 -3.522 1.00 0.00 H new ATOM 1105 N PRO A 71 65.149 6.709 -2.828 1.00 0.00 N ATOM 1106 CA PRO A 71 64.984 5.464 -2.010 1.00 0.00 C ATOM 1107 C PRO A 71 63.535 5.226 -1.479 1.00 0.00 C ATOM 1108 O PRO A 71 63.346 4.491 -0.519 1.00 0.00 O ATOM 1109 CB PRO A 71 65.977 5.614 -0.867 1.00 0.00 C ATOM 1110 CG PRO A 71 67.017 6.654 -1.320 1.00 0.00 C ATOM 1111 CD PRO A 71 66.377 7.458 -2.454 1.00 0.00 C ATOM 0 HA PRO A 71 65.171 4.585 -2.627 1.00 0.00 H new ATOM 0 HB2 PRO A 71 65.474 5.941 0.043 1.00 0.00 H new ATOM 0 HB3 PRO A 71 66.455 4.661 -0.642 1.00 0.00 H new ATOM 0 HG2 PRO A 71 67.295 7.307 -0.493 1.00 0.00 H new ATOM 0 HG3 PRO A 71 67.929 6.165 -1.661 1.00 0.00 H new ATOM 0 HD2 PRO A 71 66.136 8.470 -2.130 1.00 0.00 H new ATOM 0 HD3 PRO A 71 67.055 7.548 -3.302 1.00 0.00 H new ATOM 1119 N GLN A 72 62.520 5.796 -2.113 1.00 0.00 N ATOM 1120 CA GLN A 72 61.108 5.570 -1.698 1.00 0.00 C ATOM 1121 C GLN A 72 60.536 4.423 -2.533 1.00 0.00 C ATOM 1122 O GLN A 72 60.151 3.419 -1.990 1.00 0.00 O ATOM 1123 CB GLN A 72 60.300 6.839 -1.941 1.00 0.00 C ATOM 1124 CG GLN A 72 59.387 7.097 -0.746 1.00 0.00 C ATOM 1125 CD GLN A 72 58.692 8.459 -0.874 1.00 0.00 C ATOM 1126 OE1 GLN A 72 57.585 8.621 -0.420 1.00 0.00 O ATOM 1127 NE2 GLN A 72 59.296 9.464 -1.444 1.00 0.00 N ATOM 0 H GLN A 72 62.628 6.418 -2.914 1.00 0.00 H new ATOM 0 HA GLN A 72 61.060 5.317 -0.639 1.00 0.00 H new ATOM 0 HB2 GLN A 72 60.969 7.686 -2.090 1.00 0.00 H new ATOM 0 HB3 GLN A 72 59.707 6.737 -2.850 1.00 0.00 H new ATOM 0 HG2 GLN A 72 58.639 6.307 -0.677 1.00 0.00 H new ATOM 0 HG3 GLN A 72 59.969 7.066 0.175 1.00 0.00 H new ATOM 0 HE21 GLN A 72 60.231 9.343 -1.832 1.00 0.00 H new ATOM 0 HE22 GLN A 72 58.833 10.371 -1.502 1.00 0.00 H new ATOM 1136 N TYR A 73 60.509 4.566 -3.857 1.00 0.00 N ATOM 1137 CA TYR A 73 59.992 3.485 -4.795 1.00 0.00 C ATOM 1138 C TYR A 73 58.474 3.234 -4.645 1.00 0.00 C ATOM 1139 O TYR A 73 57.753 3.250 -5.623 1.00 0.00 O ATOM 1140 CB TYR A 73 60.700 2.117 -4.573 1.00 0.00 C ATOM 1141 CG TYR A 73 62.115 2.252 -4.071 1.00 0.00 C ATOM 1142 CD1 TYR A 73 63.101 2.759 -4.905 1.00 0.00 C ATOM 1143 CD2 TYR A 73 62.437 1.819 -2.781 1.00 0.00 C ATOM 1144 CE1 TYR A 73 64.416 2.842 -4.458 1.00 0.00 C ATOM 1145 CE2 TYR A 73 63.749 1.890 -2.332 1.00 0.00 C ATOM 1146 CZ TYR A 73 64.749 2.401 -3.170 1.00 0.00 C ATOM 1147 OH TYR A 73 66.060 2.467 -2.733 1.00 0.00 O ATOM 0 H TYR A 73 60.832 5.407 -4.336 1.00 0.00 H new ATOM 0 HA TYR A 73 60.210 3.870 -5.791 1.00 0.00 H new ATOM 0 HB2 TYR A 73 60.123 1.529 -3.859 1.00 0.00 H new ATOM 0 HB3 TYR A 73 60.706 1.563 -5.511 1.00 0.00 H new ATOM 0 HD1 TYR A 73 62.848 3.089 -5.902 1.00 0.00 H new ATOM 0 HD2 TYR A 73 61.665 1.429 -2.134 1.00 0.00 H new ATOM 0 HE1 TYR A 73 65.181 3.247 -5.104 1.00 0.00 H new ATOM 0 HE2 TYR A 73 63.999 1.551 -1.337 1.00 0.00 H new ATOM 0 HH TYR A 73 66.551 3.123 -3.270 1.00 0.00 H new ATOM 1157 N LEU A 74 58.021 2.914 -3.438 1.00 0.00 N ATOM 1158 CA LEU A 74 56.587 2.545 -3.168 1.00 0.00 C ATOM 1159 C LEU A 74 56.273 1.192 -3.874 1.00 0.00 C ATOM 1160 O LEU A 74 55.136 0.909 -4.227 1.00 0.00 O ATOM 1161 CB LEU A 74 55.629 3.671 -3.628 1.00 0.00 C ATOM 1162 CG LEU A 74 55.285 4.582 -2.440 1.00 0.00 C ATOM 1163 CD1 LEU A 74 56.406 5.601 -2.226 1.00 0.00 C ATOM 1164 CD2 LEU A 74 53.982 5.327 -2.731 1.00 0.00 C ATOM 0 H LEU A 74 58.612 2.895 -2.607 1.00 0.00 H new ATOM 0 HA LEU A 74 56.434 2.425 -2.095 1.00 0.00 H new ATOM 0 HB2 LEU A 74 56.094 4.255 -4.422 1.00 0.00 H new ATOM 0 HB3 LEU A 74 54.718 3.239 -4.042 1.00 0.00 H new ATOM 0 HG LEU A 74 55.171 3.972 -1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 74 56.157 6.244 -1.382 1.00 0.00 H new ATOM 0 HD12 LEU A 74 57.339 5.077 -2.020 1.00 0.00 H new ATOM 0 HD13 LEU A 74 56.522 6.208 -3.124 1.00 0.00 H new ATOM 0 HD21 LEU A 74 53.737 5.974 -1.889 1.00 0.00 H new ATOM 0 HD22 LEU A 74 54.102 5.932 -3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 74 53.177 4.607 -2.882 1.00 0.00 H new ATOM 1176 N LEU A 75 57.296 0.357 -4.069 1.00 0.00 N ATOM 1177 CA LEU A 75 57.111 -0.975 -4.740 1.00 0.00 C ATOM 1178 C LEU A 75 57.524 -2.118 -3.760 1.00 0.00 C ATOM 1179 O LEU A 75 58.268 -3.012 -4.149 1.00 0.00 O ATOM 1180 CB LEU A 75 57.965 -0.994 -6.033 1.00 0.00 C ATOM 1181 CG LEU A 75 57.564 0.168 -6.955 1.00 0.00 C ATOM 1182 CD1 LEU A 75 58.815 0.780 -7.587 1.00 0.00 C ATOM 1183 CD2 LEU A 75 56.640 -0.348 -8.058 1.00 0.00 C ATOM 1184 OXT LEU A 75 57.053 -2.097 -2.629 1.00 0.00 O ATOM 0 H LEU A 75 58.255 0.556 -3.784 1.00 0.00 H new ATOM 0 HA LEU A 75 56.066 -1.133 -5.007 1.00 0.00 H new ATOM 0 HB2 LEU A 75 59.022 -0.918 -5.780 1.00 0.00 H new ATOM 0 HB3 LEU A 75 57.829 -1.943 -6.552 1.00 0.00 H new ATOM 0 HG LEU A 75 57.045 0.927 -6.370 1.00 0.00 H new ATOM 0 HD11 LEU A 75 58.527 1.604 -8.240 1.00 0.00 H new ATOM 0 HD12 LEU A 75 59.474 1.152 -6.803 1.00 0.00 H new ATOM 0 HD13 LEU A 75 59.337 0.021 -8.169 1.00 0.00 H new ATOM 0 HD21 LEU A 75 56.357 0.477 -8.711 1.00 0.00 H new ATOM 0 HD22 LEU A 75 57.159 -1.110 -8.640 1.00 0.00 H new ATOM 0 HD23 LEU A 75 55.745 -0.780 -7.610 1.00 0.00 H new