USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 473 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= 0.0708 (180deg=0.0122) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 151:sc= -1.26 (180deg=-1.92) USER MOD Single : A 63 SER OG : rot -172:sc= -0.194 USER MOD Single : A 75 SER OG : rot -67:sc= 1.24 USER MOD Single : A 92 SER OG : rot 95:sc= -2.5! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.993 1.633 -8.332 1.00 0.00 N ATOM 2 CA ALA A 1 -9.962 2.535 -9.513 1.00 0.00 C ATOM 3 C ALA A 1 -10.657 3.860 -9.217 1.00 0.00 C ATOM 4 O ALA A 1 -10.086 4.929 -9.417 1.00 0.00 O ATOM 5 CB ALA A 1 -10.613 1.857 -10.709 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.513 0.740 -8.564 1.00 0.00 H new ATOM 0 H2 ALA A 1 -9.508 2.090 -7.534 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.980 1.437 -8.071 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.919 2.747 -9.746 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.584 2.528 -11.568 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.073 0.940 -10.946 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.649 1.616 -10.471 1.00 0.00 H new ATOM 13 N VAL A 2 -11.895 3.777 -8.744 1.00 0.00 N ATOM 14 CA VAL A 2 -12.673 4.969 -8.425 1.00 0.00 C ATOM 15 C VAL A 2 -12.098 5.713 -7.225 1.00 0.00 C ATOM 16 O VAL A 2 -11.490 5.114 -6.337 1.00 0.00 O ATOM 17 CB VAL A 2 -14.150 4.627 -8.142 1.00 0.00 C ATOM 18 CG1 VAL A 2 -14.864 4.251 -9.431 1.00 0.00 C ATOM 19 CG2 VAL A 2 -14.265 3.508 -7.114 1.00 0.00 C ATOM 0 H VAL A 2 -12.382 2.897 -8.573 1.00 0.00 H new ATOM 0 HA VAL A 2 -12.618 5.612 -9.303 1.00 0.00 H new ATOM 0 HB VAL A 2 -14.631 5.513 -7.727 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.905 4.012 -9.214 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.821 5.088 -10.128 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.378 3.383 -9.876 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -15.317 3.287 -6.933 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.766 2.615 -7.491 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.794 3.821 -6.182 1.00 0.00 H new ATOM 29 N LEU A 3 -12.280 7.031 -7.225 1.00 0.00 N ATOM 30 CA LEU A 3 -11.783 7.890 -6.183 1.00 0.00 C ATOM 31 C LEU A 3 -12.546 7.742 -4.881 1.00 0.00 C ATOM 32 O LEU A 3 -13.590 7.090 -4.813 1.00 0.00 O ATOM 33 CB LEU A 3 -11.873 9.345 -6.653 1.00 0.00 C ATOM 34 CG LEU A 3 -10.594 9.910 -7.253 1.00 0.00 C ATOM 35 CD1 LEU A 3 -9.403 9.198 -6.652 1.00 0.00 C ATOM 36 CD2 LEU A 3 -10.602 9.762 -8.768 1.00 0.00 C ATOM 0 H LEU A 3 -12.783 7.526 -7.961 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.751 7.599 -5.987 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.669 9.423 -7.394 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.164 9.967 -5.806 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.528 10.973 -7.023 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.485 9.600 -7.080 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.396 9.348 -5.572 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -9.468 8.132 -6.870 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.679 10.172 -9.178 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.679 8.707 -9.030 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.454 10.301 -9.182 1.00 0.00 H new ATOM 48 N ASP A 4 -11.990 8.359 -3.844 1.00 0.00 N ATOM 49 CA ASP A 4 -12.577 8.322 -2.532 1.00 0.00 C ATOM 50 C ASP A 4 -13.678 9.367 -2.397 1.00 0.00 C ATOM 51 O ASP A 4 -14.872 9.059 -2.429 1.00 0.00 O ATOM 52 CB ASP A 4 -11.504 8.537 -1.458 1.00 0.00 C ATOM 53 CG ASP A 4 -12.009 8.217 -0.066 1.00 0.00 C ATOM 54 OD1 ASP A 4 -13.224 8.382 0.179 1.00 0.00 O ATOM 55 OD2 ASP A 4 -11.191 7.800 0.780 1.00 0.00 O ATOM 0 H ASP A 4 -11.123 8.894 -3.900 1.00 0.00 H new ATOM 0 HA ASP A 4 -13.023 7.338 -2.389 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.640 7.911 -1.681 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.164 9.572 -1.489 1.00 0.00 H new ATOM 60 N LEU A 5 -13.245 10.599 -2.229 1.00 0.00 N ATOM 61 CA LEU A 5 -14.108 11.731 -2.058 1.00 0.00 C ATOM 62 C LEU A 5 -13.451 12.983 -2.638 1.00 0.00 C ATOM 63 O LEU A 5 -12.913 12.946 -3.743 1.00 0.00 O ATOM 64 CB LEU A 5 -14.386 11.854 -0.560 1.00 0.00 C ATOM 65 CG LEU A 5 -13.213 12.272 0.358 1.00 0.00 C ATOM 66 CD1 LEU A 5 -11.874 12.047 -0.301 1.00 0.00 C ATOM 67 CD2 LEU A 5 -13.366 13.705 0.864 1.00 0.00 C ATOM 0 H LEU A 5 -12.254 10.839 -2.208 1.00 0.00 H new ATOM 0 HA LEU A 5 -15.051 11.609 -2.592 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.190 12.578 -0.427 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.761 10.893 -0.209 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.249 11.622 1.233 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -11.078 12.354 0.378 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -11.759 10.990 -0.540 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -11.816 12.635 -1.217 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -12.521 13.957 1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.395 14.389 0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.292 13.793 1.433 1.00 0.00 H new ATOM 79 N ASP A 6 -13.482 14.080 -1.905 1.00 0.00 N ATOM 80 CA ASP A 6 -12.876 15.299 -2.368 1.00 0.00 C ATOM 81 C ASP A 6 -11.365 15.183 -2.292 1.00 0.00 C ATOM 82 O ASP A 6 -10.655 15.637 -3.189 1.00 0.00 O ATOM 83 CB ASP A 6 -13.375 16.497 -1.559 1.00 0.00 C ATOM 84 CG ASP A 6 -14.231 17.428 -2.394 1.00 0.00 C ATOM 85 OD1 ASP A 6 -14.013 17.492 -3.624 1.00 0.00 O ATOM 86 OD2 ASP A 6 -15.120 18.090 -1.822 1.00 0.00 O ATOM 0 H ASP A 6 -13.922 14.145 -0.987 1.00 0.00 H new ATOM 0 HA ASP A 6 -13.162 15.461 -3.407 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -13.952 16.143 -0.705 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -12.522 17.047 -1.162 1.00 0.00 H new ATOM 91 N VAL A 7 -10.875 14.544 -1.239 1.00 0.00 N ATOM 92 CA VAL A 7 -9.448 14.338 -1.094 1.00 0.00 C ATOM 93 C VAL A 7 -9.048 12.941 -1.570 1.00 0.00 C ATOM 94 O VAL A 7 -9.326 11.943 -0.910 1.00 0.00 O ATOM 95 CB VAL A 7 -8.918 14.591 0.337 1.00 0.00 C ATOM 96 CG1 VAL A 7 -9.112 16.049 0.717 1.00 0.00 C ATOM 97 CG2 VAL A 7 -9.573 13.690 1.370 1.00 0.00 C ATOM 0 H VAL A 7 -11.442 14.164 -0.481 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.978 15.089 -1.729 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.855 14.351 0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.735 16.215 1.726 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.567 16.683 0.017 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.173 16.296 0.680 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -9.164 13.910 2.356 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.649 13.865 1.376 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -9.377 12.647 1.120 1.00 0.00 H new ATOM 107 N ARG A 8 -8.444 12.868 -2.748 1.00 0.00 N ATOM 108 CA ARG A 8 -8.062 11.615 -3.332 1.00 0.00 C ATOM 109 C ARG A 8 -6.882 10.977 -2.613 1.00 0.00 C ATOM 110 O ARG A 8 -6.352 11.531 -1.649 1.00 0.00 O ATOM 111 CB ARG A 8 -7.739 11.853 -4.795 1.00 0.00 C ATOM 112 CG ARG A 8 -8.931 12.373 -5.567 1.00 0.00 C ATOM 113 CD ARG A 8 -8.516 13.034 -6.867 1.00 0.00 C ATOM 114 NE ARG A 8 -9.670 13.342 -7.712 1.00 0.00 N ATOM 115 CZ ARG A 8 -10.265 14.532 -7.766 1.00 0.00 C ATOM 116 NH1 ARG A 8 -9.840 15.537 -7.009 1.00 0.00 N ATOM 117 NH2 ARG A 8 -11.299 14.713 -8.575 1.00 0.00 N ATOM 0 H ARG A 8 -8.210 13.682 -3.316 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.890 10.913 -3.235 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.919 12.567 -4.873 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.395 10.922 -5.245 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.613 11.550 -5.780 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.477 13.089 -4.953 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.969 13.952 -6.650 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.835 12.377 -7.408 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.043 12.596 -8.299 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.050 15.402 -6.378 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.303 16.444 -7.059 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.636 13.943 -9.153 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.758 15.623 -8.620 1.00 0.00 H new ATOM 131 N THR A 9 -6.489 9.795 -3.084 1.00 0.00 N ATOM 132 CA THR A 9 -5.385 9.059 -2.488 1.00 0.00 C ATOM 133 C THR A 9 -5.751 8.590 -1.080 1.00 0.00 C ATOM 134 O THR A 9 -5.843 9.395 -0.155 1.00 0.00 O ATOM 135 CB THR A 9 -4.129 9.920 -2.472 1.00 0.00 C ATOM 136 OG1 THR A 9 -3.426 9.792 -3.696 1.00 0.00 O ATOM 137 CG2 THR A 9 -3.173 9.599 -1.338 1.00 0.00 C ATOM 0 H THR A 9 -6.923 9.328 -3.880 1.00 0.00 H new ATOM 0 HA THR A 9 -5.184 8.174 -3.092 1.00 0.00 H new ATOM 0 HB THR A 9 -4.483 10.940 -2.323 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.622 10.352 -3.672 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.305 10.255 -1.397 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.677 9.750 -0.383 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.849 8.561 -1.418 1.00 0.00 H new ATOM 145 N CYS A 10 -5.969 7.282 -0.932 1.00 0.00 N ATOM 146 CA CYS A 10 -6.341 6.692 0.360 1.00 0.00 C ATOM 147 C CYS A 10 -5.471 7.214 1.508 1.00 0.00 C ATOM 148 O CYS A 10 -4.553 8.007 1.301 1.00 0.00 O ATOM 149 CB CYS A 10 -6.239 5.166 0.294 1.00 0.00 C ATOM 150 SG CYS A 10 -7.507 4.280 1.257 1.00 0.00 S ATOM 0 H CYS A 10 -5.895 6.607 -1.693 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.371 6.987 0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.309 4.855 -0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.254 4.865 0.651 1.00 0.00 H new ATOM 0 HG CYS A 10 -7.331 2.998 1.131 1.00 0.00 H new ATOM 174 N PRO A 12 -2.661 7.411 4.411 1.00 0.00 N ATOM 175 CA PRO A 12 -1.286 6.955 4.538 1.00 0.00 C ATOM 176 C PRO A 12 -1.175 5.726 5.426 1.00 0.00 C ATOM 177 O PRO A 12 -2.182 5.150 5.847 1.00 0.00 O ATOM 178 CB PRO A 12 -0.551 8.118 5.205 1.00 0.00 C ATOM 179 CG PRO A 12 -1.412 9.315 5.024 1.00 0.00 C ATOM 180 CD PRO A 12 -2.822 8.823 4.822 1.00 0.00 C ATOM 0 HA PRO A 12 -0.878 6.678 3.566 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.383 7.916 6.263 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.428 8.271 4.751 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.353 9.967 5.896 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.082 9.900 4.166 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.407 8.907 5.738 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.340 9.403 4.058 1.00 0.00 H new ATOM 188 N CYS A 13 0.059 5.354 5.732 1.00 0.00 N ATOM 189 CA CYS A 13 0.331 4.217 6.571 1.00 0.00 C ATOM 190 C CYS A 13 1.712 4.329 7.196 1.00 0.00 C ATOM 191 O CYS A 13 2.422 5.315 6.988 1.00 0.00 O ATOM 192 CB CYS A 13 0.227 2.929 5.770 1.00 0.00 C ATOM 193 SG CYS A 13 -0.238 1.475 6.756 1.00 0.00 S ATOM 0 H CYS A 13 0.894 5.838 5.401 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.412 4.198 7.368 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.508 3.066 4.976 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.185 2.736 5.288 1.00 0.00 H new ATOM 198 N GLY A 14 2.102 3.304 7.937 1.00 0.00 N ATOM 199 CA GLY A 14 3.403 3.302 8.551 1.00 0.00 C ATOM 200 C GLY A 14 3.588 4.383 9.598 1.00 0.00 C ATOM 201 O GLY A 14 2.703 4.647 10.410 1.00 0.00 O ATOM 0 H GLY A 14 1.537 2.475 8.122 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.575 2.329 9.012 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.160 3.426 7.777 1.00 0.00 H new ATOM 205 N PRO A 15 4.770 4.998 9.597 1.00 0.00 N ATOM 206 CA PRO A 15 5.161 6.041 10.533 1.00 0.00 C ATOM 207 C PRO A 15 4.845 7.440 10.007 1.00 0.00 C ATOM 208 O PRO A 15 5.624 8.021 9.253 1.00 0.00 O ATOM 209 CB PRO A 15 6.664 5.796 10.586 1.00 0.00 C ATOM 210 CG PRO A 15 7.004 5.518 9.172 1.00 0.00 C ATOM 211 CD PRO A 15 5.862 4.686 8.668 1.00 0.00 C ATOM 0 HA PRO A 15 4.646 6.003 11.493 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.202 6.664 10.968 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.914 4.956 11.234 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.106 6.440 8.600 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.951 4.984 9.089 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.601 4.944 7.642 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.105 3.624 8.678 1.00 0.00 H new ATOM 219 N GLY A 16 3.693 7.971 10.400 1.00 0.00 N ATOM 220 CA GLY A 16 3.289 9.291 9.947 1.00 0.00 C ATOM 221 C GLY A 16 2.353 9.217 8.754 1.00 0.00 C ATOM 222 O GLY A 16 1.155 9.466 8.874 1.00 0.00 O ATOM 0 H GLY A 16 3.030 7.512 11.025 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.796 9.820 10.763 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.173 9.870 9.680 1.00 0.00 H new ATOM 226 N GLY A 17 2.909 8.854 7.605 1.00 0.00 N ATOM 227 CA GLY A 17 2.137 8.719 6.392 1.00 0.00 C ATOM 228 C GLY A 17 3.005 8.404 5.204 1.00 0.00 C ATOM 229 O GLY A 17 2.760 8.856 4.087 1.00 0.00 O ATOM 0 H GLY A 17 3.902 8.648 7.495 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.396 7.929 6.520 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.589 9.643 6.206 1.00 0.00 H new ATOM 233 N LYS A 18 4.026 7.628 5.470 1.00 0.00 N ATOM 234 CA LYS A 18 4.976 7.218 4.473 1.00 0.00 C ATOM 235 C LYS A 18 4.349 6.212 3.530 1.00 0.00 C ATOM 236 O LYS A 18 4.614 6.197 2.329 1.00 0.00 O ATOM 237 CB LYS A 18 6.174 6.602 5.186 1.00 0.00 C ATOM 238 CG LYS A 18 7.337 7.543 5.390 1.00 0.00 C ATOM 239 CD LYS A 18 6.857 8.958 5.581 1.00 0.00 C ATOM 240 CE LYS A 18 8.008 9.917 5.835 1.00 0.00 C ATOM 241 NZ LYS A 18 8.450 10.587 4.580 1.00 0.00 N ATOM 0 H LYS A 18 4.221 7.259 6.401 1.00 0.00 H new ATOM 0 HA LYS A 18 5.293 8.077 3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.850 6.230 6.158 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.517 5.740 4.613 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.915 7.230 6.260 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.005 7.494 4.530 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.307 9.277 4.696 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.161 8.995 6.419 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.702 10.670 6.562 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.845 9.374 6.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.420 10.942 4.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.424 9.905 3.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.814 11.382 4.369 1.00 0.00 H new ATOM 255 N GLY A 19 3.507 5.384 4.105 1.00 0.00 N ATOM 256 CA GLY A 19 2.813 4.373 3.362 1.00 0.00 C ATOM 257 C GLY A 19 1.331 4.661 3.269 1.00 0.00 C ATOM 258 O GLY A 19 0.890 5.760 3.586 1.00 0.00 O ATOM 0 H GLY A 19 3.288 5.397 5.101 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.234 4.306 2.359 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.966 3.404 3.837 1.00 0.00 H new ATOM 262 N ARG A 20 0.569 3.672 2.836 1.00 0.00 N ATOM 263 CA ARG A 20 -0.865 3.793 2.693 1.00 0.00 C ATOM 264 C ARG A 20 -1.469 2.403 2.546 1.00 0.00 C ATOM 265 O ARG A 20 -0.738 1.414 2.529 1.00 0.00 O ATOM 266 CB ARG A 20 -1.188 4.660 1.484 1.00 0.00 C ATOM 267 CG ARG A 20 -0.844 4.003 0.169 1.00 0.00 C ATOM 268 CD ARG A 20 -1.966 4.156 -0.843 1.00 0.00 C ATOM 269 NE ARG A 20 -1.735 5.286 -1.736 1.00 0.00 N ATOM 270 CZ ARG A 20 -0.723 5.356 -2.595 1.00 0.00 C ATOM 271 NH1 ARG A 20 0.142 4.353 -2.697 1.00 0.00 N ATOM 272 NH2 ARG A 20 -0.575 6.430 -3.355 1.00 0.00 N ATOM 0 H ARG A 20 0.934 2.757 2.573 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.292 4.269 3.576 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.250 4.903 1.494 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.645 5.601 1.565 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.070 4.443 -0.230 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.642 2.944 0.332 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.055 3.241 -1.429 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.912 4.293 -0.320 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.388 6.068 -1.699 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.032 3.523 -2.114 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.916 4.413 -3.358 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.237 7.202 -3.281 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.201 6.485 -4.015 1.00 0.00 H new ATOM 286 N CYS A 21 -2.781 2.316 2.401 1.00 0.00 N ATOM 287 CA CYS A 21 -3.412 1.010 2.213 1.00 0.00 C ATOM 288 C CYS A 21 -3.211 0.539 0.780 1.00 0.00 C ATOM 289 O CYS A 21 -3.045 1.352 -0.130 1.00 0.00 O ATOM 290 CB CYS A 21 -4.880 1.043 2.562 1.00 0.00 C ATOM 291 SG CYS A 21 -5.467 -0.479 3.383 1.00 0.00 S ATOM 0 H CYS A 21 -3.421 3.110 2.409 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.935 0.304 2.892 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.071 1.895 3.214 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.458 1.202 1.652 1.00 0.00 H new ATOM 296 N PHE A 22 -3.179 -0.775 0.584 1.00 0.00 N ATOM 297 CA PHE A 22 -2.935 -1.330 -0.743 1.00 0.00 C ATOM 298 C PHE A 22 -3.995 -2.339 -1.187 1.00 0.00 C ATOM 299 O PHE A 22 -4.188 -2.540 -2.385 1.00 0.00 O ATOM 300 CB PHE A 22 -1.547 -1.968 -0.748 1.00 0.00 C ATOM 301 CG PHE A 22 -0.478 -0.934 -0.905 1.00 0.00 C ATOM 302 CD1 PHE A 22 -0.306 0.036 0.070 1.00 0.00 C ATOM 303 CD2 PHE A 22 0.328 -0.905 -2.030 1.00 0.00 C ATOM 304 CE1 PHE A 22 0.657 1.012 -0.075 1.00 0.00 C ATOM 305 CE2 PHE A 22 1.288 0.075 -2.180 1.00 0.00 C ATOM 306 CZ PHE A 22 1.454 1.030 -1.200 1.00 0.00 C ATOM 0 H PHE A 22 -3.317 -1.469 1.318 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.991 -0.514 -1.464 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.393 -2.517 0.181 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.479 -2.692 -1.560 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.931 0.027 0.950 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.205 -1.656 -2.797 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.787 1.761 0.692 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.908 0.094 -3.064 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.209 1.793 -1.314 1.00 0.00 H new ATOM 316 N GLY A 23 -4.684 -2.975 -0.244 1.00 0.00 N ATOM 317 CA GLY A 23 -5.695 -3.942 -0.633 1.00 0.00 C ATOM 318 C GLY A 23 -6.498 -4.513 0.524 1.00 0.00 C ATOM 319 O GLY A 23 -7.381 -3.842 1.057 1.00 0.00 O ATOM 0 H GLY A 23 -4.565 -2.843 0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.381 -3.469 -1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.211 -4.762 -1.163 1.00 0.00 H new ATOM 323 N PRO A 24 -6.239 -5.776 0.914 1.00 0.00 N ATOM 324 CA PRO A 24 -6.965 -6.446 1.981 1.00 0.00 C ATOM 325 C PRO A 24 -6.213 -6.435 3.302 1.00 0.00 C ATOM 326 O PRO A 24 -5.261 -7.193 3.485 1.00 0.00 O ATOM 327 CB PRO A 24 -7.044 -7.861 1.429 1.00 0.00 C ATOM 328 CG PRO A 24 -5.734 -8.059 0.732 1.00 0.00 C ATOM 329 CD PRO A 24 -5.237 -6.685 0.329 1.00 0.00 C ATOM 0 HA PRO A 24 -7.921 -5.977 2.212 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.185 -8.592 2.226 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.882 -7.974 0.741 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.017 -8.551 1.390 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -5.855 -8.698 -0.143 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.239 -6.488 0.720 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.182 -6.579 -0.754 1.00 0.00 H new ATOM 337 N SER A 25 -6.633 -5.568 4.223 1.00 0.00 N ATOM 338 CA SER A 25 -5.975 -5.474 5.522 1.00 0.00 C ATOM 339 C SER A 25 -4.473 -5.311 5.338 1.00 0.00 C ATOM 340 O SER A 25 -3.688 -5.689 6.206 1.00 0.00 O ATOM 341 CB SER A 25 -6.245 -6.734 6.347 1.00 0.00 C ATOM 342 OG SER A 25 -6.471 -6.413 7.708 1.00 0.00 O ATOM 0 H SER A 25 -7.417 -4.928 4.095 1.00 0.00 H new ATOM 0 HA SER A 25 -6.375 -4.606 6.047 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.112 -7.257 5.945 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.397 -7.414 6.266 1.00 0.00 H new ATOM 0 HG SER A 25 -6.643 -7.235 8.214 1.00 0.00 H new ATOM 348 N ILE A 26 -4.075 -4.786 4.186 1.00 0.00 N ATOM 349 CA ILE A 26 -2.669 -4.629 3.882 1.00 0.00 C ATOM 350 C ILE A 26 -2.224 -3.172 3.819 1.00 0.00 C ATOM 351 O ILE A 26 -3.028 -2.250 3.673 1.00 0.00 O ATOM 352 CB ILE A 26 -2.323 -5.322 2.550 1.00 0.00 C ATOM 353 CG1 ILE A 26 -0.923 -5.910 2.611 1.00 0.00 C ATOM 354 CG2 ILE A 26 -2.425 -4.348 1.392 1.00 0.00 C ATOM 355 CD1 ILE A 26 -0.774 -7.176 1.789 1.00 0.00 C ATOM 0 H ILE A 26 -4.707 -4.465 3.453 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.130 -5.099 4.705 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.041 -6.126 2.389 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.208 -5.168 2.257 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.671 -6.126 3.649 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.176 -4.860 0.463 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.442 -3.960 1.331 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.730 -3.523 1.548 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.248 -7.547 1.874 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.466 -7.933 2.158 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.996 -6.960 0.744 1.00 0.00 H new ATOM 367 N CYS A 27 -0.917 -3.006 3.913 1.00 0.00 N ATOM 368 CA CYS A 27 -0.264 -1.725 3.861 1.00 0.00 C ATOM 369 C CYS A 27 1.136 -1.941 3.313 1.00 0.00 C ATOM 370 O CYS A 27 1.778 -2.943 3.631 1.00 0.00 O ATOM 371 CB CYS A 27 -0.214 -1.125 5.247 1.00 0.00 C ATOM 372 SG CYS A 27 -1.275 0.333 5.453 1.00 0.00 S ATOM 0 H CYS A 27 -0.269 -3.785 4.031 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.808 -1.034 3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.510 -1.883 5.972 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.815 -0.849 5.476 1.00 0.00 H new ATOM 377 N CYS A 28 1.604 -1.042 2.471 1.00 0.00 N ATOM 378 CA CYS A 28 2.904 -1.218 1.874 1.00 0.00 C ATOM 379 C CYS A 28 3.618 0.110 1.674 1.00 0.00 C ATOM 380 O CYS A 28 3.319 0.829 0.721 1.00 0.00 O ATOM 381 CB CYS A 28 2.720 -1.920 0.526 1.00 0.00 C ATOM 382 SG CYS A 28 3.740 -3.406 0.261 1.00 0.00 S ATOM 0 H CYS A 28 1.109 -0.195 2.190 1.00 0.00 H new ATOM 0 HA CYS A 28 3.522 -1.818 2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.671 -2.199 0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.939 -1.206 -0.267 1.00 0.00 H new ATOM 387 N GLY A 29 4.563 0.447 2.543 1.00 0.00 N ATOM 388 CA GLY A 29 5.267 1.651 2.368 1.00 0.00 C ATOM 389 C GLY A 29 6.471 1.413 1.487 1.00 0.00 C ATOM 390 O GLY A 29 7.317 0.589 1.831 1.00 0.00 O ATOM 0 H GLY A 29 4.836 -0.106 3.355 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.617 2.401 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.583 2.042 3.335 1.00 0.00 H new ATOM 394 N ASP A 30 6.566 2.086 0.338 1.00 0.00 N ATOM 395 CA ASP A 30 7.703 1.871 -0.556 1.00 0.00 C ATOM 396 C ASP A 30 8.973 2.185 0.209 1.00 0.00 C ATOM 397 O ASP A 30 9.819 1.317 0.423 1.00 0.00 O ATOM 398 CB ASP A 30 7.603 2.767 -1.790 1.00 0.00 C ATOM 399 CG ASP A 30 8.499 2.289 -2.916 1.00 0.00 C ATOM 400 OD1 ASP A 30 9.286 1.345 -2.687 1.00 0.00 O ATOM 401 OD2 ASP A 30 8.411 2.852 -4.026 1.00 0.00 O ATOM 0 H ASP A 30 5.884 2.770 0.010 1.00 0.00 H new ATOM 0 HA ASP A 30 7.708 0.835 -0.896 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.570 2.793 -2.136 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.874 3.787 -1.520 1.00 0.00 H new ATOM 406 N GLU A 31 9.051 3.400 0.698 1.00 0.00 N ATOM 407 CA GLU A 31 10.147 3.818 1.531 1.00 0.00 C ATOM 408 C GLU A 31 9.884 3.340 2.957 1.00 0.00 C ATOM 409 O GLU A 31 10.562 3.744 3.901 1.00 0.00 O ATOM 410 CB GLU A 31 10.207 5.334 1.536 1.00 0.00 C ATOM 411 CG GLU A 31 8.894 5.967 1.990 1.00 0.00 C ATOM 412 CD GLU A 31 9.100 7.337 2.598 1.00 0.00 C ATOM 413 OE1 GLU A 31 10.042 7.494 3.403 1.00 0.00 O ATOM 414 OE2 GLU A 31 8.316 8.253 2.273 1.00 0.00 O ATOM 0 H GLU A 31 8.354 4.125 0.528 1.00 0.00 H new ATOM 0 HA GLU A 31 11.083 3.404 1.156 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.012 5.661 2.195 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.451 5.689 0.535 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.218 6.047 1.139 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.412 5.316 2.720 1.00 0.00 H new ATOM 421 N LEU A 32 8.817 2.555 3.105 1.00 0.00 N ATOM 422 CA LEU A 32 8.363 2.103 4.401 1.00 0.00 C ATOM 423 C LEU A 32 7.971 0.625 4.424 1.00 0.00 C ATOM 424 O LEU A 32 7.031 0.246 5.107 1.00 0.00 O ATOM 425 CB LEU A 32 7.191 3.005 4.759 1.00 0.00 C ATOM 426 CG LEU A 32 6.533 2.817 6.108 1.00 0.00 C ATOM 427 CD1 LEU A 32 5.226 2.094 5.910 1.00 0.00 C ATOM 428 CD2 LEU A 32 7.441 2.107 7.108 1.00 0.00 C ATOM 0 H LEU A 32 8.250 2.220 2.326 1.00 0.00 H new ATOM 0 HA LEU A 32 9.169 2.172 5.132 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.534 4.038 4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.425 2.876 3.994 1.00 0.00 H new ATOM 0 HG LEU A 32 6.339 3.796 6.547 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.739 1.951 6.875 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.579 2.684 5.261 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.413 1.123 5.451 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.920 1.998 8.059 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.705 1.122 6.724 1.00 0.00 H new ATOM 0 HD23 LEU A 32 8.348 2.694 7.256 1.00 0.00 H new ATOM 440 N GLY A 33 8.715 -0.198 3.691 1.00 0.00 N ATOM 441 CA GLY A 33 8.467 -1.639 3.649 1.00 0.00 C ATOM 442 C GLY A 33 6.994 -2.032 3.680 1.00 0.00 C ATOM 443 O GLY A 33 6.114 -1.184 3.544 1.00 0.00 O ATOM 0 H GLY A 33 9.499 0.109 3.115 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.919 -2.046 2.744 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.972 -2.106 4.495 1.00 0.00 H new ATOM 447 N CYS A 34 6.715 -3.333 3.808 1.00 0.00 N ATOM 448 CA CYS A 34 5.333 -3.803 3.789 1.00 0.00 C ATOM 449 C CYS A 34 4.908 -4.545 5.041 1.00 0.00 C ATOM 450 O CYS A 34 5.621 -5.403 5.559 1.00 0.00 O ATOM 451 CB CYS A 34 5.097 -4.704 2.589 1.00 0.00 C ATOM 452 SG CYS A 34 3.428 -4.546 1.901 1.00 0.00 S ATOM 0 H CYS A 34 7.416 -4.065 3.924 1.00 0.00 H new ATOM 0 HA CYS A 34 4.726 -2.900 3.731 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.827 -4.467 1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.267 -5.740 2.881 1.00 0.00 H new ATOM 457 N PHE A 35 3.707 -4.210 5.495 1.00 0.00 N ATOM 458 CA PHE A 35 3.105 -4.836 6.662 1.00 0.00 C ATOM 459 C PHE A 35 1.665 -5.246 6.355 1.00 0.00 C ATOM 460 O PHE A 35 0.815 -4.385 6.134 1.00 0.00 O ATOM 461 CB PHE A 35 3.103 -3.875 7.851 1.00 0.00 C ATOM 462 CG PHE A 35 4.300 -2.977 7.940 1.00 0.00 C ATOM 463 CD1 PHE A 35 4.599 -2.093 6.918 1.00 0.00 C ATOM 464 CD2 PHE A 35 5.125 -3.015 9.052 1.00 0.00 C ATOM 465 CE1 PHE A 35 5.694 -1.267 6.999 1.00 0.00 C ATOM 466 CE2 PHE A 35 6.227 -2.186 9.137 1.00 0.00 C ATOM 467 CZ PHE A 35 6.511 -1.310 8.107 1.00 0.00 C ATOM 0 H PHE A 35 3.123 -3.495 5.062 1.00 0.00 H new ATOM 0 HA PHE A 35 3.695 -5.717 6.913 1.00 0.00 H new ATOM 0 HB2 PHE A 35 2.207 -3.257 7.798 1.00 0.00 H new ATOM 0 HB3 PHE A 35 3.035 -4.457 8.770 1.00 0.00 H new ATOM 0 HD1 PHE A 35 3.964 -2.052 6.046 1.00 0.00 H new ATOM 0 HD2 PHE A 35 4.905 -3.698 9.859 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.914 -0.583 6.193 1.00 0.00 H new ATOM 0 HE2 PHE A 35 6.865 -2.223 10.007 1.00 0.00 H new ATOM 0 HZ PHE A 35 7.372 -0.661 8.171 1.00 0.00 H new ATOM 477 N VAL A 36 1.373 -6.539 6.362 1.00 0.00 N ATOM 478 CA VAL A 36 0.010 -6.985 6.101 1.00 0.00 C ATOM 479 C VAL A 36 -0.737 -7.158 7.407 1.00 0.00 C ATOM 480 O VAL A 36 -0.474 -8.085 8.172 1.00 0.00 O ATOM 481 CB VAL A 36 -0.052 -8.304 5.313 1.00 0.00 C ATOM 482 CG1 VAL A 36 -1.460 -8.533 4.772 1.00 0.00 C ATOM 483 CG2 VAL A 36 0.970 -8.310 4.186 1.00 0.00 C ATOM 0 H VAL A 36 2.045 -7.285 6.541 1.00 0.00 H new ATOM 0 HA VAL A 36 -0.455 -6.213 5.488 1.00 0.00 H new ATOM 0 HB VAL A 36 0.193 -9.122 5.991 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.488 -9.470 4.216 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.165 -8.581 5.602 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.734 -7.711 4.111 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.907 -9.253 3.643 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.765 -7.484 3.504 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.971 -8.197 4.602 1.00 0.00 H new ATOM 493 N GLY A 37 -1.661 -6.246 7.660 1.00 0.00 N ATOM 494 CA GLY A 37 -2.431 -6.292 8.894 1.00 0.00 C ATOM 495 C GLY A 37 -1.535 -6.241 10.121 1.00 0.00 C ATOM 496 O GLY A 37 -1.901 -6.718 11.195 1.00 0.00 O ATOM 0 H GLY A 37 -1.895 -5.473 7.037 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.129 -5.455 8.918 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.027 -7.204 8.917 1.00 0.00 H new ATOM 500 N THR A 38 -0.350 -5.668 9.942 1.00 0.00 N ATOM 501 CA THR A 38 0.631 -5.543 11.013 1.00 0.00 C ATOM 502 C THR A 38 0.507 -4.187 11.701 1.00 0.00 C ATOM 503 O THR A 38 -0.266 -3.333 11.270 1.00 0.00 O ATOM 504 CB THR A 38 2.032 -5.694 10.424 1.00 0.00 C ATOM 505 OG1 THR A 38 2.042 -6.675 9.401 1.00 0.00 O ATOM 506 CG2 THR A 38 3.100 -6.069 11.427 1.00 0.00 C ATOM 0 H THR A 38 -0.043 -5.278 9.051 1.00 0.00 H new ATOM 0 HA THR A 38 0.451 -6.322 11.754 1.00 0.00 H new ATOM 0 HB THR A 38 2.272 -4.703 10.039 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.947 -6.756 9.035 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.061 -6.154 10.920 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.163 -5.300 12.197 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.847 -7.024 11.888 1.00 0.00 H new ATOM 514 N ALA A 39 1.285 -3.990 12.762 1.00 0.00 N ATOM 515 CA ALA A 39 1.276 -2.732 13.505 1.00 0.00 C ATOM 516 C ALA A 39 1.284 -1.528 12.567 1.00 0.00 C ATOM 517 O ALA A 39 0.384 -0.700 12.597 1.00 0.00 O ATOM 518 CB ALA A 39 2.471 -2.675 14.443 1.00 0.00 C ATOM 0 H ALA A 39 1.932 -4.688 13.128 1.00 0.00 H new ATOM 0 HA ALA A 39 0.356 -2.692 14.089 1.00 0.00 H new ATOM 0 HB1 ALA A 39 2.457 -1.734 14.993 1.00 0.00 H new ATOM 0 HB2 ALA A 39 2.422 -3.507 15.146 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.392 -2.743 13.864 1.00 0.00 H new ATOM 524 N GLU A 40 2.311 -1.437 11.735 1.00 0.00 N ATOM 525 CA GLU A 40 2.442 -0.336 10.785 1.00 0.00 C ATOM 526 C GLU A 40 1.448 -0.453 9.620 1.00 0.00 C ATOM 527 O GLU A 40 1.544 0.295 8.650 1.00 0.00 O ATOM 528 CB GLU A 40 3.872 -0.283 10.252 1.00 0.00 C ATOM 529 CG GLU A 40 4.696 0.870 10.804 1.00 0.00 C ATOM 530 CD GLU A 40 5.209 0.610 12.208 1.00 0.00 C ATOM 531 OE1 GLU A 40 4.428 0.787 13.167 1.00 0.00 O ATOM 532 OE2 GLU A 40 6.392 0.232 12.349 1.00 0.00 O ATOM 0 H GLU A 40 3.071 -2.116 11.697 1.00 0.00 H new ATOM 0 HA GLU A 40 2.210 0.588 11.315 1.00 0.00 H new ATOM 0 HB2 GLU A 40 4.373 -1.221 10.491 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.841 -0.206 9.165 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.542 1.055 10.142 1.00 0.00 H new ATOM 0 HG3 GLU A 40 4.089 1.775 10.806 1.00 0.00 H new ATOM 539 N ALA A 41 0.518 -1.408 9.701 1.00 0.00 N ATOM 540 CA ALA A 41 -0.464 -1.623 8.635 1.00 0.00 C ATOM 541 C ALA A 41 -1.884 -1.234 9.052 1.00 0.00 C ATOM 542 O ALA A 41 -2.744 -0.988 8.205 1.00 0.00 O ATOM 543 CB ALA A 41 -0.456 -3.083 8.240 1.00 0.00 C ATOM 0 H ALA A 41 0.424 -2.044 10.493 1.00 0.00 H new ATOM 0 HA ALA A 41 -0.178 -0.985 7.799 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.185 -3.249 7.447 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.537 -3.358 7.884 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.714 -3.695 9.104 1.00 0.00 H new ATOM 549 N LEU A 42 -2.127 -1.222 10.354 1.00 0.00 N ATOM 550 CA LEU A 42 -3.446 -0.907 10.901 1.00 0.00 C ATOM 551 C LEU A 42 -4.011 0.431 10.428 1.00 0.00 C ATOM 552 O LEU A 42 -5.188 0.703 10.640 1.00 0.00 O ATOM 553 CB LEU A 42 -3.410 -0.933 12.435 1.00 0.00 C ATOM 554 CG LEU A 42 -2.236 -0.197 13.096 1.00 0.00 C ATOM 555 CD1 LEU A 42 -1.616 0.814 12.144 1.00 0.00 C ATOM 556 CD2 LEU A 42 -2.691 0.498 14.369 1.00 0.00 C ATOM 0 H LEU A 42 -1.422 -1.429 11.061 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.114 -1.680 10.521 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.339 -0.501 12.807 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.389 -1.973 12.760 1.00 0.00 H new ATOM 0 HG LEU A 42 -1.478 -0.939 13.349 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.787 1.320 12.640 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.248 0.300 11.256 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.367 1.548 11.853 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.846 1.014 14.824 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.472 1.220 14.130 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.083 -0.242 15.067 1.00 0.00 H new ATOM 568 N ARG A 43 -3.195 1.271 9.801 1.00 0.00 N ATOM 569 CA ARG A 43 -3.677 2.571 9.336 1.00 0.00 C ATOM 570 C ARG A 43 -4.983 2.446 8.558 1.00 0.00 C ATOM 571 O ARG A 43 -5.768 3.393 8.492 1.00 0.00 O ATOM 572 CB ARG A 43 -2.626 3.264 8.479 1.00 0.00 C ATOM 573 CG ARG A 43 -2.097 4.540 9.113 1.00 0.00 C ATOM 574 CD ARG A 43 -1.506 4.261 10.483 1.00 0.00 C ATOM 575 NE ARG A 43 -0.302 5.046 10.734 1.00 0.00 N ATOM 576 CZ ARG A 43 -0.315 6.330 11.074 1.00 0.00 C ATOM 577 NH1 ARG A 43 -1.467 6.978 11.206 1.00 0.00 N ATOM 578 NH2 ARG A 43 0.826 6.963 11.287 1.00 0.00 N ATOM 0 H ARG A 43 -2.212 1.082 9.604 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.869 3.176 10.222 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.796 2.579 8.305 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.055 3.499 7.505 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.338 4.983 8.469 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.904 5.268 9.202 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.249 4.483 11.249 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.270 3.200 10.566 1.00 0.00 H new ATOM 0 HE ARG A 43 0.602 4.582 10.643 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.348 6.490 11.046 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.471 7.964 11.467 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.711 6.465 11.190 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.821 7.949 11.548 1.00 0.00 H new ATOM 592 N CYS A 44 -5.225 1.275 7.982 1.00 0.00 N ATOM 593 CA CYS A 44 -6.444 1.049 7.226 1.00 0.00 C ATOM 594 C CYS A 44 -7.641 0.862 8.153 1.00 0.00 C ATOM 595 O CYS A 44 -8.775 0.740 7.693 1.00 0.00 O ATOM 596 CB CYS A 44 -6.294 -0.150 6.292 1.00 0.00 C ATOM 597 SG CYS A 44 -6.952 0.145 4.617 1.00 0.00 S ATOM 0 H CYS A 44 -4.596 0.473 8.025 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.624 1.935 6.617 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -5.239 -0.413 6.218 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.806 -1.007 6.729 1.00 0.00 H new ATOM 804 N LYS A 59 2.308 0.736 -8.714 1.00 0.00 N ATOM 805 CA LYS A 59 3.116 0.752 -9.928 1.00 0.00 C ATOM 806 C LYS A 59 3.483 -0.680 -10.343 1.00 0.00 C ATOM 807 O LYS A 59 4.305 -1.321 -9.699 1.00 0.00 O ATOM 808 CB LYS A 59 4.373 1.591 -9.677 1.00 0.00 C ATOM 809 CG LYS A 59 4.855 1.577 -8.234 1.00 0.00 C ATOM 810 CD LYS A 59 4.321 2.791 -7.483 1.00 0.00 C ATOM 811 CE LYS A 59 3.981 2.471 -6.033 1.00 0.00 C ATOM 812 NZ LYS A 59 4.989 1.571 -5.411 1.00 0.00 N ATOM 0 HA LYS A 59 2.548 1.197 -10.744 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.174 1.226 -10.319 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.173 2.621 -9.971 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.523 0.663 -7.742 1.00 0.00 H new ATOM 0 HG3 LYS A 59 5.945 1.576 -8.208 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.063 3.589 -7.512 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.431 3.165 -7.988 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.920 3.397 -5.462 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.998 2.002 -5.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.034 1.754 -4.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.717 0.580 -5.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.922 1.748 -5.836 1.00 0.00 H new ATOM 826 N PRO A 60 2.825 -1.214 -11.390 1.00 0.00 N ATOM 827 CA PRO A 60 3.012 -2.597 -11.865 1.00 0.00 C ATOM 828 C PRO A 60 4.438 -3.133 -11.950 1.00 0.00 C ATOM 829 O PRO A 60 5.415 -2.390 -12.041 1.00 0.00 O ATOM 830 CB PRO A 60 2.401 -2.566 -13.259 1.00 0.00 C ATOM 831 CG PRO A 60 1.308 -1.568 -13.158 1.00 0.00 C ATOM 832 CD PRO A 60 1.774 -0.529 -12.169 1.00 0.00 C ATOM 0 HA PRO A 60 2.559 -3.274 -11.141 1.00 0.00 H new ATOM 0 HB2 PRO A 60 3.136 -2.276 -14.009 1.00 0.00 H new ATOM 0 HB3 PRO A 60 2.020 -3.545 -13.548 1.00 0.00 H new ATOM 0 HG2 PRO A 60 1.103 -1.117 -14.129 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.383 -2.037 -12.823 1.00 0.00 H new ATOM 0 HD2 PRO A 60 2.165 0.354 -12.674 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.958 -0.195 -11.528 1.00 0.00 H new ATOM 840 N CYS A 61 4.501 -4.471 -11.980 1.00 0.00 N ATOM 841 CA CYS A 61 5.738 -5.226 -12.114 1.00 0.00 C ATOM 842 C CYS A 61 5.436 -6.681 -12.470 1.00 0.00 C ATOM 843 O CYS A 61 4.366 -7.218 -12.145 1.00 0.00 O ATOM 844 CB CYS A 61 6.604 -5.186 -10.853 1.00 0.00 C ATOM 845 SG CYS A 61 5.725 -4.743 -9.322 1.00 0.00 S ATOM 0 H CYS A 61 3.673 -5.063 -11.910 1.00 0.00 H new ATOM 0 HA CYS A 61 6.303 -4.749 -12.915 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.066 -6.164 -10.718 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.412 -4.471 -11.009 1.00 0.00 H new ATOM 850 N GLY A 62 6.394 -7.309 -13.136 1.00 0.00 N ATOM 851 CA GLY A 62 6.248 -8.688 -13.547 1.00 0.00 C ATOM 852 C GLY A 62 6.255 -9.675 -12.391 1.00 0.00 C ATOM 853 O GLY A 62 6.237 -10.886 -12.610 1.00 0.00 O ATOM 0 H GLY A 62 7.281 -6.880 -13.401 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.315 -8.796 -14.100 1.00 0.00 H new ATOM 0 HA3 GLY A 62 7.056 -8.941 -14.234 1.00 0.00 H new ATOM 857 N SER A 63 6.295 -9.170 -11.161 1.00 0.00 N ATOM 858 CA SER A 63 6.318 -10.026 -9.997 1.00 0.00 C ATOM 859 C SER A 63 4.905 -10.325 -9.491 1.00 0.00 C ATOM 860 O SER A 63 4.603 -10.150 -8.310 1.00 0.00 O ATOM 861 CB SER A 63 7.160 -9.395 -8.887 1.00 0.00 C ATOM 862 OG SER A 63 7.371 -10.306 -7.824 1.00 0.00 O ATOM 0 H SER A 63 6.312 -8.172 -10.953 1.00 0.00 H new ATOM 0 HA SER A 63 6.772 -10.972 -10.290 1.00 0.00 H new ATOM 0 HB2 SER A 63 8.120 -9.076 -9.292 1.00 0.00 H new ATOM 0 HB3 SER A 63 6.660 -8.502 -8.511 1.00 0.00 H new ATOM 0 HG SER A 63 7.798 -9.841 -7.074 1.00 0.00 H new ATOM 868 N GLY A 64 4.050 -10.795 -10.395 1.00 0.00 N ATOM 869 CA GLY A 64 2.689 -11.136 -10.034 1.00 0.00 C ATOM 870 C GLY A 64 1.913 -9.997 -9.414 1.00 0.00 C ATOM 871 O GLY A 64 1.028 -10.218 -8.589 1.00 0.00 O ATOM 0 H GLY A 64 4.280 -10.946 -11.377 1.00 0.00 H new ATOM 0 HA2 GLY A 64 2.163 -11.478 -10.925 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.708 -11.972 -9.335 1.00 0.00 H new ATOM 875 N GLY A 65 2.230 -8.785 -9.820 1.00 0.00 N ATOM 876 CA GLY A 65 1.535 -7.630 -9.305 1.00 0.00 C ATOM 877 C GLY A 65 2.217 -6.319 -9.557 1.00 0.00 C ATOM 878 O GLY A 65 2.975 -6.168 -10.513 1.00 0.00 O ATOM 0 H GLY A 65 2.960 -8.578 -10.501 1.00 0.00 H new ATOM 0 HA2 GLY A 65 0.539 -7.596 -9.747 1.00 0.00 H new ATOM 0 HA3 GLY A 65 1.402 -7.753 -8.230 1.00 0.00 H new ATOM 882 N ARG A 66 1.931 -5.356 -8.700 1.00 0.00 N ATOM 883 CA ARG A 66 2.508 -4.047 -8.833 1.00 0.00 C ATOM 884 C ARG A 66 3.403 -3.721 -7.653 1.00 0.00 C ATOM 885 O ARG A 66 3.213 -4.231 -6.555 1.00 0.00 O ATOM 886 CB ARG A 66 1.450 -2.964 -8.968 1.00 0.00 C ATOM 887 CG ARG A 66 0.121 -3.439 -9.553 1.00 0.00 C ATOM 888 CD ARG A 66 0.315 -4.210 -10.851 1.00 0.00 C ATOM 889 NE ARG A 66 -0.934 -4.414 -11.581 1.00 0.00 N ATOM 890 CZ ARG A 66 -1.025 -5.142 -12.695 1.00 0.00 C ATOM 891 NH1 ARG A 66 0.054 -5.729 -13.205 1.00 0.00 N ATOM 892 NH2 ARG A 66 -2.195 -5.285 -13.302 1.00 0.00 N ATOM 0 H ARG A 66 1.300 -5.464 -7.906 1.00 0.00 H new ATOM 0 HA ARG A 66 3.101 -4.066 -9.747 1.00 0.00 H new ATOM 0 HB2 ARG A 66 1.265 -2.532 -7.985 1.00 0.00 H new ATOM 0 HB3 ARG A 66 1.844 -2.166 -9.598 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -0.389 -4.072 -8.827 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -0.524 -2.579 -9.735 1.00 0.00 H new ATOM 0 HD2 ARG A 66 1.018 -3.671 -11.486 1.00 0.00 H new ATOM 0 HD3 ARG A 66 0.763 -5.179 -10.629 1.00 0.00 H new ATOM 0 HE ARG A 66 -1.782 -3.976 -11.220 1.00 0.00 H new ATOM 0 HH11 ARG A 66 0.958 -5.624 -12.744 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -0.022 -6.284 -14.057 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -3.027 -4.838 -12.917 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -2.263 -5.842 -14.154 1.00 0.00 H new ATOM 906 N CYS A 67 4.376 -2.860 -7.899 1.00 0.00 N ATOM 907 CA CYS A 67 5.317 -2.444 -6.883 1.00 0.00 C ATOM 908 C CYS A 67 4.598 -1.742 -5.756 1.00 0.00 C ATOM 909 O CYS A 67 3.494 -1.230 -5.933 1.00 0.00 O ATOM 910 CB CYS A 67 6.387 -1.539 -7.489 1.00 0.00 C ATOM 911 SG CYS A 67 7.750 -1.124 -6.347 1.00 0.00 S ATOM 0 H CYS A 67 4.533 -2.431 -8.811 1.00 0.00 H new ATOM 0 HA CYS A 67 5.807 -3.329 -6.477 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.802 -2.027 -8.371 1.00 0.00 H new ATOM 0 HB3 CYS A 67 5.917 -0.615 -7.827 1.00 0.00 H new ATOM 916 N ALA A 68 5.209 -1.743 -4.588 1.00 0.00 N ATOM 917 CA ALA A 68 4.597 -1.129 -3.434 1.00 0.00 C ATOM 918 C ALA A 68 5.637 -0.627 -2.416 1.00 0.00 C ATOM 919 O ALA A 68 6.092 0.516 -2.487 1.00 0.00 O ATOM 920 CB ALA A 68 3.642 -2.147 -2.813 1.00 0.00 C ATOM 0 H ALA A 68 6.124 -2.160 -4.416 1.00 0.00 H new ATOM 0 HA ALA A 68 4.047 -0.241 -3.745 1.00 0.00 H new ATOM 0 HB1 ALA A 68 3.164 -1.710 -1.937 1.00 0.00 H new ATOM 0 HB2 ALA A 68 2.880 -2.423 -3.542 1.00 0.00 H new ATOM 0 HB3 ALA A 68 4.200 -3.035 -2.517 1.00 0.00 H new ATOM 926 N ALA A 69 5.955 -1.482 -1.456 1.00 0.00 N ATOM 927 CA ALA A 69 6.897 -1.185 -0.387 1.00 0.00 C ATOM 928 C ALA A 69 8.350 -1.289 -0.818 1.00 0.00 C ATOM 929 O ALA A 69 8.633 -1.427 -2.007 1.00 0.00 O ATOM 930 CB ALA A 69 6.651 -2.091 0.792 1.00 0.00 C ATOM 0 H ALA A 69 5.558 -2.420 -1.397 1.00 0.00 H new ATOM 0 HA ALA A 69 6.723 -0.146 -0.106 1.00 0.00 H new ATOM 0 HB1 ALA A 69 7.362 -1.858 1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 69 5.636 -1.942 1.160 1.00 0.00 H new ATOM 0 HB3 ALA A 69 6.776 -3.129 0.485 1.00 0.00 H new ATOM 936 N ALA A 70 9.282 -1.223 0.162 1.00 0.00 N ATOM 937 CA ALA A 70 10.703 -1.328 -0.150 1.00 0.00 C ATOM 938 C ALA A 70 10.912 -2.485 -1.078 1.00 0.00 C ATOM 939 O ALA A 70 11.059 -3.616 -0.622 1.00 0.00 O ATOM 940 CB ALA A 70 11.554 -1.572 1.082 1.00 0.00 C ATOM 0 H ALA A 70 9.069 -1.100 1.152 1.00 0.00 H new ATOM 0 HA ALA A 70 11.004 -0.381 -0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 70 12.602 -1.642 0.792 1.00 0.00 H new ATOM 0 HB2 ALA A 70 11.425 -0.747 1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 70 11.246 -2.503 1.558 1.00 0.00 H new ATOM 946 N GLY A 71 10.865 -2.229 -2.367 1.00 0.00 N ATOM 947 CA GLY A 71 11.010 -3.307 -3.290 1.00 0.00 C ATOM 948 C GLY A 71 9.974 -4.372 -3.027 1.00 0.00 C ATOM 949 O GLY A 71 10.296 -5.499 -2.666 1.00 0.00 O ATOM 0 H GLY A 71 10.731 -1.307 -2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 71 10.908 -2.936 -4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 71 12.009 -3.734 -3.205 1.00 0.00 H new ATOM 953 N ILE A 72 8.726 -4.015 -3.235 1.00 0.00 N ATOM 954 CA ILE A 72 7.634 -4.928 -3.049 1.00 0.00 C ATOM 955 C ILE A 72 6.700 -4.810 -4.230 1.00 0.00 C ATOM 956 O ILE A 72 6.493 -3.732 -4.769 1.00 0.00 O ATOM 957 CB ILE A 72 6.864 -4.680 -1.721 1.00 0.00 C ATOM 958 CG1 ILE A 72 7.619 -5.299 -0.533 1.00 0.00 C ATOM 959 CG2 ILE A 72 5.434 -5.221 -1.784 1.00 0.00 C ATOM 960 CD1 ILE A 72 7.279 -6.748 -0.240 1.00 0.00 C ATOM 0 H ILE A 72 8.446 -3.082 -3.538 1.00 0.00 H new ATOM 0 HA ILE A 72 8.041 -5.937 -2.983 1.00 0.00 H new ATOM 0 HB ILE A 72 6.803 -3.601 -1.577 1.00 0.00 H new ATOM 0 HG12 ILE A 72 8.690 -5.225 -0.724 1.00 0.00 H new ATOM 0 HG13 ILE A 72 7.412 -4.706 0.358 1.00 0.00 H new ATOM 0 HG21 ILE A 72 4.930 -5.028 -0.837 1.00 0.00 H new ATOM 0 HG22 ILE A 72 4.893 -4.726 -2.591 1.00 0.00 H new ATOM 0 HG23 ILE A 72 5.459 -6.295 -1.969 1.00 0.00 H new ATOM 0 HD11 ILE A 72 7.862 -7.093 0.614 1.00 0.00 H new ATOM 0 HD12 ILE A 72 6.217 -6.834 -0.012 1.00 0.00 H new ATOM 0 HD13 ILE A 72 7.514 -7.360 -1.111 1.00 0.00 H new ATOM 972 N CYS A 73 6.158 -5.930 -4.622 1.00 0.00 N ATOM 973 CA CYS A 73 5.250 -6.008 -5.721 1.00 0.00 C ATOM 974 C CYS A 73 4.067 -6.817 -5.222 1.00 0.00 C ATOM 975 O CYS A 73 4.174 -8.018 -4.957 1.00 0.00 O ATOM 976 CB CYS A 73 5.964 -6.611 -6.950 1.00 0.00 C ATOM 977 SG CYS A 73 5.065 -6.496 -8.530 1.00 0.00 S ATOM 0 H CYS A 73 6.342 -6.828 -4.175 1.00 0.00 H new ATOM 0 HA CYS A 73 4.893 -5.035 -6.060 1.00 0.00 H new ATOM 0 HB2 CYS A 73 6.927 -6.115 -7.066 1.00 0.00 H new ATOM 0 HB3 CYS A 73 6.169 -7.662 -6.747 1.00 0.00 H new ATOM 982 N CYS A 74 2.983 -6.106 -4.954 1.00 0.00 N ATOM 983 CA CYS A 74 1.815 -6.707 -4.343 1.00 0.00 C ATOM 984 C CYS A 74 0.770 -7.231 -5.312 1.00 0.00 C ATOM 985 O CYS A 74 0.683 -6.823 -6.467 1.00 0.00 O ATOM 986 CB CYS A 74 1.189 -5.704 -3.384 1.00 0.00 C ATOM 987 SG CYS A 74 0.382 -6.467 -1.944 1.00 0.00 S ATOM 0 H CYS A 74 2.891 -5.110 -5.152 1.00 0.00 H new ATOM 0 HA CYS A 74 2.172 -7.594 -3.820 1.00 0.00 H new ATOM 0 HB2 CYS A 74 1.962 -5.019 -3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 74 0.455 -5.107 -3.926 1.00 0.00 H new ATOM 992 N SER A 75 -0.032 -8.145 -4.775 1.00 0.00 N ATOM 993 CA SER A 75 -1.111 -8.786 -5.484 1.00 0.00 C ATOM 994 C SER A 75 -2.402 -8.640 -4.678 1.00 0.00 C ATOM 995 O SER A 75 -2.400 -8.026 -3.610 1.00 0.00 O ATOM 996 CB SER A 75 -0.787 -10.263 -5.719 1.00 0.00 C ATOM 997 OG SER A 75 0.581 -10.437 -6.041 1.00 0.00 O ATOM 0 H SER A 75 0.061 -8.462 -3.810 1.00 0.00 H new ATOM 0 HA SER A 75 -1.241 -8.309 -6.455 1.00 0.00 H new ATOM 0 HB2 SER A 75 -1.030 -10.839 -4.826 1.00 0.00 H new ATOM 0 HB3 SER A 75 -1.407 -10.651 -6.527 1.00 0.00 H new ATOM 0 HG SER A 75 0.766 -10.031 -6.914 1.00 0.00 H new ATOM 1003 N PRO A 76 -3.525 -9.188 -5.166 1.00 0.00 N ATOM 1004 CA PRO A 76 -4.812 -9.089 -4.469 1.00 0.00 C ATOM 1005 C PRO A 76 -4.872 -9.975 -3.225 1.00 0.00 C ATOM 1006 O PRO A 76 -5.806 -9.875 -2.426 1.00 0.00 O ATOM 1007 CB PRO A 76 -5.825 -9.592 -5.508 1.00 0.00 C ATOM 1008 CG PRO A 76 -5.080 -9.658 -6.800 1.00 0.00 C ATOM 1009 CD PRO A 76 -3.652 -9.920 -6.430 1.00 0.00 C ATOM 0 HA PRO A 76 -4.998 -8.074 -4.117 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -6.216 -10.571 -5.231 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -6.678 -8.917 -5.582 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.471 -10.451 -7.438 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -5.176 -8.725 -7.356 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -3.451 -10.984 -6.307 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -2.960 -9.550 -7.187 1.00 0.00 H new ATOM 1017 N ASP A 77 -3.874 -10.841 -3.065 1.00 0.00 N ATOM 1018 CA ASP A 77 -3.821 -11.744 -1.916 1.00 0.00 C ATOM 1019 C ASP A 77 -2.773 -11.293 -0.898 1.00 0.00 C ATOM 1020 O ASP A 77 -2.949 -11.477 0.307 1.00 0.00 O ATOM 1021 CB ASP A 77 -3.514 -13.168 -2.381 1.00 0.00 C ATOM 1022 CG ASP A 77 -4.634 -14.135 -2.051 1.00 0.00 C ATOM 1023 OD1 ASP A 77 -4.639 -14.678 -0.926 1.00 0.00 O ATOM 1024 OD2 ASP A 77 -5.510 -14.346 -2.915 1.00 0.00 O ATOM 0 H ASP A 77 -3.093 -10.937 -3.714 1.00 0.00 H new ATOM 0 HA ASP A 77 -4.796 -11.722 -1.429 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.343 -13.167 -3.457 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -2.592 -13.510 -1.912 1.00 0.00 H new ATOM 1029 N GLY A 78 -1.688 -10.699 -1.386 1.00 0.00 N ATOM 1030 CA GLY A 78 -0.640 -10.230 -0.506 1.00 0.00 C ATOM 1031 C GLY A 78 0.564 -9.708 -1.264 1.00 0.00 C ATOM 1032 O GLY A 78 0.661 -9.886 -2.477 1.00 0.00 O ATOM 0 H GLY A 78 -1.518 -10.535 -2.378 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -1.033 -9.440 0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -0.328 -11.044 0.149 1.00 0.00 H new ATOM 1036 N CYS A 79 1.479 -9.050 -0.559 1.00 0.00 N ATOM 1037 CA CYS A 79 2.662 -8.509 -1.202 1.00 0.00 C ATOM 1038 C CYS A 79 3.862 -9.442 -1.087 1.00 0.00 C ATOM 1039 O CYS A 79 3.872 -10.380 -0.291 1.00 0.00 O ATOM 1040 CB CYS A 79 3.029 -7.152 -0.608 1.00 0.00 C ATOM 1041 SG CYS A 79 1.632 -5.995 -0.422 1.00 0.00 S ATOM 0 H CYS A 79 1.422 -8.882 0.445 1.00 0.00 H new ATOM 0 HA CYS A 79 2.415 -8.398 -2.258 1.00 0.00 H new ATOM 0 HB2 CYS A 79 3.484 -7.310 0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 79 3.786 -6.687 -1.240 1.00 0.00 H new ATOM 1046 N GLU A 80 4.886 -9.142 -1.883 1.00 0.00 N ATOM 1047 CA GLU A 80 6.123 -9.900 -1.890 1.00 0.00 C ATOM 1048 C GLU A 80 7.277 -8.995 -2.320 1.00 0.00 C ATOM 1049 O GLU A 80 7.102 -8.140 -3.193 1.00 0.00 O ATOM 1050 CB GLU A 80 6.011 -11.110 -2.822 1.00 0.00 C ATOM 1051 CG GLU A 80 5.886 -10.738 -4.290 1.00 0.00 C ATOM 1052 CD GLU A 80 6.915 -11.436 -5.159 1.00 0.00 C ATOM 1053 OE1 GLU A 80 8.072 -10.967 -5.199 1.00 0.00 O ATOM 1054 OE2 GLU A 80 6.565 -12.451 -5.798 1.00 0.00 O ATOM 0 H GLU A 80 4.875 -8.363 -2.541 1.00 0.00 H new ATOM 0 HA GLU A 80 6.317 -10.269 -0.883 1.00 0.00 H new ATOM 0 HB2 GLU A 80 6.889 -11.742 -2.690 1.00 0.00 H new ATOM 0 HB3 GLU A 80 5.144 -11.703 -2.531 1.00 0.00 H new ATOM 0 HG2 GLU A 80 4.886 -10.993 -4.642 1.00 0.00 H new ATOM 0 HG3 GLU A 80 5.997 -9.659 -4.398 1.00 0.00 H new ATOM 1061 N GLU A 81 8.451 -9.159 -1.709 1.00 0.00 N ATOM 1062 CA GLU A 81 9.586 -8.336 -2.044 1.00 0.00 C ATOM 1063 C GLU A 81 9.963 -8.523 -3.499 1.00 0.00 C ATOM 1064 O GLU A 81 10.323 -9.621 -3.920 1.00 0.00 O ATOM 1065 CB GLU A 81 10.758 -8.666 -1.128 1.00 0.00 C ATOM 1066 CG GLU A 81 10.906 -10.138 -0.828 1.00 0.00 C ATOM 1067 CD GLU A 81 10.788 -10.445 0.653 1.00 0.00 C ATOM 1068 OE1 GLU A 81 9.931 -9.826 1.317 1.00 0.00 O ATOM 1069 OE2 GLU A 81 11.552 -11.301 1.146 1.00 0.00 O ATOM 0 H GLU A 81 8.628 -9.854 -0.984 1.00 0.00 H new ATOM 0 HA GLU A 81 9.321 -7.289 -1.898 1.00 0.00 H new ATOM 0 HB2 GLU A 81 11.678 -8.305 -1.587 1.00 0.00 H new ATOM 0 HB3 GLU A 81 10.636 -8.125 -0.190 1.00 0.00 H new ATOM 0 HG2 GLU A 81 10.144 -10.695 -1.373 1.00 0.00 H new ATOM 0 HG3 GLU A 81 11.874 -10.484 -1.191 1.00 0.00 H new ATOM 1076 N ASP A 82 9.865 -7.447 -4.266 1.00 0.00 N ATOM 1077 CA ASP A 82 10.176 -7.492 -5.669 1.00 0.00 C ATOM 1078 C ASP A 82 11.577 -6.939 -5.943 1.00 0.00 C ATOM 1079 O ASP A 82 11.823 -5.738 -5.861 1.00 0.00 O ATOM 1080 CB ASP A 82 9.122 -6.729 -6.480 1.00 0.00 C ATOM 1081 CG ASP A 82 8.985 -5.291 -6.055 1.00 0.00 C ATOM 1082 OD1 ASP A 82 9.793 -4.852 -5.227 1.00 0.00 O ATOM 1083 OD2 ASP A 82 8.082 -4.594 -6.565 1.00 0.00 O ATOM 0 H ASP A 82 9.570 -6.531 -3.928 1.00 0.00 H new ATOM 0 HA ASP A 82 10.163 -8.536 -5.983 1.00 0.00 H new ATOM 0 HB2 ASP A 82 9.386 -6.767 -7.537 1.00 0.00 H new ATOM 0 HB3 ASP A 82 8.158 -7.227 -6.374 1.00 0.00 H new ATOM 1088 N PRO A 83 12.513 -7.835 -6.285 1.00 0.00 N ATOM 1089 CA PRO A 83 13.891 -7.493 -6.604 1.00 0.00 C ATOM 1090 C PRO A 83 13.928 -6.470 -7.714 1.00 0.00 C ATOM 1091 O PRO A 83 14.919 -5.794 -7.956 1.00 0.00 O ATOM 1092 CB PRO A 83 14.483 -8.832 -7.059 1.00 0.00 C ATOM 1093 CG PRO A 83 13.648 -9.839 -6.369 1.00 0.00 C ATOM 1094 CD PRO A 83 12.274 -9.256 -6.397 1.00 0.00 C ATOM 0 HA PRO A 83 14.440 -7.052 -5.772 1.00 0.00 H new ATOM 0 HB2 PRO A 83 14.432 -8.944 -8.142 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.532 -8.922 -6.778 1.00 0.00 H new ATOM 0 HG2 PRO A 83 13.683 -10.802 -6.879 1.00 0.00 H new ATOM 0 HG3 PRO A 83 13.989 -10.007 -5.347 1.00 0.00 H new ATOM 0 HD2 PRO A 83 11.751 -9.504 -7.320 1.00 0.00 H new ATOM 0 HD3 PRO A 83 11.663 -9.627 -5.574 1.00 0.00 H new ATOM 1102 N ALA A 84 12.806 -6.359 -8.365 1.00 0.00 N ATOM 1103 CA ALA A 84 12.620 -5.427 -9.420 1.00 0.00 C ATOM 1104 C ALA A 84 12.559 -4.015 -8.864 1.00 0.00 C ATOM 1105 O ALA A 84 12.870 -3.043 -9.552 1.00 0.00 O ATOM 1106 CB ALA A 84 11.328 -5.789 -10.117 1.00 0.00 C ATOM 0 H ALA A 84 11.983 -6.929 -8.167 1.00 0.00 H new ATOM 0 HA ALA A 84 13.451 -5.464 -10.125 1.00 0.00 H new ATOM 0 HB1 ALA A 84 11.149 -5.093 -10.937 1.00 0.00 H new ATOM 0 HB2 ALA A 84 11.399 -6.803 -10.511 1.00 0.00 H new ATOM 0 HB3 ALA A 84 10.503 -5.732 -9.407 1.00 0.00 H new ATOM 1112 N CYS A 85 12.084 -3.916 -7.626 1.00 0.00 N ATOM 1113 CA CYS A 85 11.895 -2.632 -6.993 1.00 0.00 C ATOM 1114 C CYS A 85 12.863 -2.240 -5.841 1.00 0.00 C ATOM 1115 O CYS A 85 13.036 -1.036 -5.650 1.00 0.00 O ATOM 1116 CB CYS A 85 10.443 -2.504 -6.528 1.00 0.00 C ATOM 1117 SG CYS A 85 9.438 -1.307 -7.468 1.00 0.00 S ATOM 0 H CYS A 85 11.825 -4.715 -7.048 1.00 0.00 H new ATOM 0 HA CYS A 85 12.148 -1.917 -7.776 1.00 0.00 H new ATOM 0 HB2 CYS A 85 9.969 -3.483 -6.592 1.00 0.00 H new ATOM 0 HB3 CYS A 85 10.438 -2.215 -5.477 1.00 0.00 H new ATOM 1122 N ASP A 86 13.489 -3.156 -5.036 1.00 0.00 N ATOM 1123 CA ASP A 86 14.352 -2.604 -3.932 1.00 0.00 C ATOM 1124 C ASP A 86 15.016 -3.507 -2.843 1.00 0.00 C ATOM 1125 O ASP A 86 15.937 -3.032 -2.181 1.00 0.00 O ATOM 1126 CB ASP A 86 13.487 -1.687 -3.095 1.00 0.00 C ATOM 1127 CG ASP A 86 14.283 -0.597 -2.407 1.00 0.00 C ATOM 1128 OD1 ASP A 86 14.885 -0.878 -1.350 1.00 0.00 O ATOM 1129 OD2 ASP A 86 14.304 0.538 -2.927 1.00 0.00 O ATOM 0 H ASP A 86 13.429 -4.172 -5.110 1.00 0.00 H new ATOM 0 HA ASP A 86 15.179 -2.215 -4.526 1.00 0.00 H new ATOM 0 HB2 ASP A 86 12.728 -1.231 -3.730 1.00 0.00 H new ATOM 0 HB3 ASP A 86 12.961 -2.276 -2.344 1.00 0.00 H new ATOM 1134 N PRO A 87 14.513 -4.692 -2.480 1.00 0.00 N ATOM 1135 CA PRO A 87 15.029 -5.450 -1.346 1.00 0.00 C ATOM 1136 C PRO A 87 15.772 -6.691 -1.750 1.00 0.00 C ATOM 1137 O PRO A 87 16.999 -6.762 -1.706 1.00 0.00 O ATOM 1138 CB PRO A 87 13.722 -5.830 -0.640 1.00 0.00 C ATOM 1139 CG PRO A 87 12.647 -5.554 -1.650 1.00 0.00 C ATOM 1140 CD PRO A 87 13.347 -5.351 -2.965 1.00 0.00 C ATOM 0 HA PRO A 87 15.750 -4.888 -0.752 1.00 0.00 H new ATOM 0 HB2 PRO A 87 13.724 -6.878 -0.341 1.00 0.00 H new ATOM 0 HB3 PRO A 87 13.575 -5.241 0.265 1.00 0.00 H new ATOM 0 HG2 PRO A 87 11.945 -6.385 -1.708 1.00 0.00 H new ATOM 0 HG3 PRO A 87 12.072 -4.670 -1.375 1.00 0.00 H new ATOM 0 HD2 PRO A 87 13.571 -6.288 -3.475 1.00 0.00 H new ATOM 0 HD3 PRO A 87 12.773 -4.739 -3.661 1.00 0.00 H new ATOM 1148 N GLU A 88 14.992 -7.644 -2.202 1.00 0.00 N ATOM 1149 CA GLU A 88 15.511 -8.895 -2.697 1.00 0.00 C ATOM 1150 C GLU A 88 16.204 -8.590 -4.028 1.00 0.00 C ATOM 1151 O GLU A 88 16.799 -9.448 -4.679 1.00 0.00 O ATOM 1152 CB GLU A 88 14.348 -9.882 -2.894 1.00 0.00 C ATOM 1153 CG GLU A 88 14.774 -11.340 -3.017 1.00 0.00 C ATOM 1154 CD GLU A 88 14.019 -12.252 -2.067 1.00 0.00 C ATOM 1155 OE1 GLU A 88 13.674 -11.798 -0.956 1.00 0.00 O ATOM 1156 OE2 GLU A 88 13.773 -13.420 -2.437 1.00 0.00 O ATOM 0 H GLU A 88 13.975 -7.572 -2.237 1.00 0.00 H new ATOM 0 HA GLU A 88 16.217 -9.347 -2.001 1.00 0.00 H new ATOM 0 HB2 GLU A 88 13.660 -9.787 -2.054 1.00 0.00 H new ATOM 0 HB3 GLU A 88 13.796 -9.600 -3.791 1.00 0.00 H new ATOM 0 HG2 GLU A 88 14.614 -11.676 -4.041 1.00 0.00 H new ATOM 0 HG3 GLU A 88 15.843 -11.420 -2.819 1.00 0.00 H new ATOM 1163 N ALA A 89 16.067 -7.319 -4.392 1.00 0.00 N ATOM 1164 CA ALA A 89 16.581 -6.723 -5.602 1.00 0.00 C ATOM 1165 C ALA A 89 18.095 -6.559 -5.643 1.00 0.00 C ATOM 1166 O ALA A 89 18.849 -7.149 -4.871 1.00 0.00 O ATOM 1167 CB ALA A 89 15.963 -5.337 -5.701 1.00 0.00 C ATOM 0 H ALA A 89 15.565 -6.647 -3.812 1.00 0.00 H new ATOM 0 HA ALA A 89 16.326 -7.391 -6.425 1.00 0.00 H new ATOM 0 HB1 ALA A 89 16.322 -4.842 -6.604 1.00 0.00 H new ATOM 0 HB2 ALA A 89 14.877 -5.425 -5.742 1.00 0.00 H new ATOM 0 HB3 ALA A 89 16.246 -4.749 -4.828 1.00 0.00 H new ATOM 1173 N ALA A 90 18.481 -5.670 -6.547 1.00 0.00 N ATOM 1174 CA ALA A 90 19.840 -5.251 -6.771 1.00 0.00 C ATOM 1175 C ALA A 90 20.322 -4.529 -5.539 1.00 0.00 C ATOM 1176 O ALA A 90 19.582 -4.439 -4.564 1.00 0.00 O ATOM 1177 CB ALA A 90 19.870 -4.285 -7.940 1.00 0.00 C ATOM 0 H ALA A 90 17.818 -5.205 -7.168 1.00 0.00 H new ATOM 0 HA ALA A 90 20.472 -6.114 -6.983 1.00 0.00 H new ATOM 0 HB1 ALA A 90 20.895 -3.961 -8.118 1.00 0.00 H new ATOM 0 HB2 ALA A 90 19.486 -4.781 -8.832 1.00 0.00 H new ATOM 0 HB3 ALA A 90 19.250 -3.418 -7.711 1.00 0.00 H new ATOM 1183 N PHE A 91 21.529 -3.974 -5.581 1.00 0.00 N ATOM 1184 CA PHE A 91 22.020 -3.205 -4.447 1.00 0.00 C ATOM 1185 C PHE A 91 21.122 -1.976 -4.347 1.00 0.00 C ATOM 1186 O PHE A 91 21.526 -0.842 -4.613 1.00 0.00 O ATOM 1187 CB PHE A 91 23.477 -2.791 -4.660 1.00 0.00 C ATOM 1188 CG PHE A 91 24.448 -3.654 -3.917 1.00 0.00 C ATOM 1189 CD1 PHE A 91 24.446 -5.026 -4.096 1.00 0.00 C ATOM 1190 CD2 PHE A 91 25.359 -3.094 -3.039 1.00 0.00 C ATOM 1191 CE1 PHE A 91 25.337 -5.827 -3.410 1.00 0.00 C ATOM 1192 CE2 PHE A 91 26.253 -3.888 -2.349 1.00 0.00 C ATOM 1193 CZ PHE A 91 26.243 -5.258 -2.535 1.00 0.00 C ATOM 0 H PHE A 91 22.172 -4.040 -6.370 1.00 0.00 H new ATOM 0 HA PHE A 91 21.992 -3.794 -3.530 1.00 0.00 H new ATOM 0 HB2 PHE A 91 23.707 -2.829 -5.725 1.00 0.00 H new ATOM 0 HB3 PHE A 91 23.604 -1.756 -4.343 1.00 0.00 H new ATOM 0 HD1 PHE A 91 23.740 -5.475 -4.779 1.00 0.00 H new ATOM 0 HD2 PHE A 91 25.371 -2.024 -2.892 1.00 0.00 H new ATOM 0 HE1 PHE A 91 25.326 -6.897 -3.557 1.00 0.00 H new ATOM 0 HE2 PHE A 91 26.959 -3.440 -1.665 1.00 0.00 H new ATOM 0 HZ PHE A 91 26.942 -5.882 -1.998 1.00 0.00 H new ATOM 1203 N SER A 92 19.869 -2.276 -4.021 1.00 0.00 N ATOM 1204 CA SER A 92 18.789 -1.319 -3.924 1.00 0.00 C ATOM 1205 C SER A 92 18.800 -0.602 -2.575 1.00 0.00 C ATOM 1206 O SER A 92 19.495 -1.083 -1.653 1.00 0.00 O ATOM 1207 CB SER A 92 17.474 -2.099 -4.108 1.00 0.00 C ATOM 1208 OG SER A 92 17.596 -3.394 -3.543 1.00 0.00 O ATOM 1209 OXT SER A 92 18.116 0.434 -2.453 1.00 0.00 O ATOM 0 H SER A 92 19.574 -3.229 -3.811 1.00 0.00 H new ATOM 0 HA SER A 92 18.899 -0.551 -4.689 1.00 0.00 H new ATOM 0 HB2 SER A 92 16.653 -1.562 -3.633 1.00 0.00 H new ATOM 0 HB3 SER A 92 17.233 -2.177 -5.168 1.00 0.00 H new ATOM 0 HG SER A 92 17.248 -3.385 -2.627 1.00 0.00 H new