USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 343 hydrogens (2 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+ -152:sc= 1.19 (180deg=0.328) USER MOD Single : A 4 LYS NZ :NH3+ -112:sc= 0.582 (180deg=-0.863) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0407 USER MOD Single : A 20 THR OG1 : rot 80:sc= -0.577 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -3.24! C(o=-3.2!,f=-3.1!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 150:sc= -0.432 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0766 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.256 -3.073 7.349 1.00 0.00 N ATOM 2 CA ALA A 1 4.131 -1.900 7.068 1.00 0.00 C ATOM 3 C ALA A 1 3.340 -0.849 6.285 1.00 0.00 C ATOM 4 O ALA A 1 3.433 -0.761 5.077 1.00 0.00 O ATOM 5 CB ALA A 1 5.337 -2.349 6.240 1.00 0.00 C ATOM 0 H1 ALA A 1 3.573 -3.541 8.222 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.273 -2.753 7.465 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.310 -3.744 6.557 1.00 0.00 H new ATOM 0 HA ALA A 1 4.475 -1.471 8.009 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.977 -1.491 6.034 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.901 -3.098 6.796 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.993 -2.779 5.299 1.00 0.00 H new ATOM 13 N ALA A 2 2.560 -0.052 6.964 1.00 0.00 N ATOM 14 CA ALA A 2 1.765 0.992 6.259 1.00 0.00 C ATOM 15 C ALA A 2 2.644 1.684 5.215 1.00 0.00 C ATOM 16 O ALA A 2 3.692 2.215 5.526 1.00 0.00 O ATOM 17 CB ALA A 2 1.267 2.025 7.272 1.00 0.00 C ATOM 0 H ALA A 2 2.439 -0.079 7.976 1.00 0.00 H new ATOM 0 HA ALA A 2 0.912 0.527 5.765 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.685 2.789 6.756 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.641 1.533 8.016 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.120 2.490 7.766 1.00 0.00 H new ATOM 23 N CYS A 3 2.229 1.679 3.977 1.00 0.00 N ATOM 24 CA CYS A 3 3.046 2.333 2.917 1.00 0.00 C ATOM 25 C CYS A 3 2.134 3.141 1.989 1.00 0.00 C ATOM 26 O CYS A 3 2.571 3.681 0.993 1.00 0.00 O ATOM 27 CB CYS A 3 3.777 1.260 2.106 1.00 0.00 C ATOM 28 SG CYS A 3 2.583 0.347 1.092 1.00 0.00 S ATOM 0 H CYS A 3 1.361 1.251 3.655 1.00 0.00 H new ATOM 0 HA CYS A 3 3.773 3.001 3.379 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.532 1.722 1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.299 0.576 2.775 1.00 0.00 H new ATOM 33 N LYS A 4 0.871 3.226 2.305 1.00 0.00 N ATOM 34 CA LYS A 4 -0.061 3.995 1.435 1.00 0.00 C ATOM 35 C LYS A 4 -0.111 3.346 0.051 1.00 0.00 C ATOM 36 O LYS A 4 0.460 2.297 -0.173 1.00 0.00 O ATOM 37 CB LYS A 4 0.434 5.437 1.305 1.00 0.00 C ATOM 38 CG LYS A 4 -0.713 6.401 1.617 1.00 0.00 C ATOM 39 CD LYS A 4 -0.972 7.296 0.403 1.00 0.00 C ATOM 40 CE LYS A 4 0.290 8.099 0.082 1.00 0.00 C ATOM 41 NZ LYS A 4 0.833 7.662 -1.236 1.00 0.00 N ATOM 0 H LYS A 4 0.445 2.797 3.127 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.058 3.993 1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.265 5.610 1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.808 5.615 0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.614 5.842 1.869 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.464 7.011 2.485 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.257 6.688 -0.456 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.803 7.971 0.606 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.060 9.164 0.058 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.037 7.951 0.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.740 7.173 -1.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.159 7.014 -1.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.980 8.493 -1.844 1.00 0.00 H new ATOM 55 N CYS A 5 -0.788 3.958 -0.880 1.00 0.00 N ATOM 56 CA CYS A 5 -0.871 3.371 -2.247 1.00 0.00 C ATOM 57 C CYS A 5 -0.745 4.483 -3.291 1.00 0.00 C ATOM 58 O CYS A 5 -0.916 5.649 -2.994 1.00 0.00 O ATOM 59 CB CYS A 5 -2.215 2.661 -2.417 1.00 0.00 C ATOM 60 SG CYS A 5 -2.240 1.164 -1.394 1.00 0.00 S ATOM 0 H CYS A 5 -1.287 4.839 -0.754 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.062 2.654 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.029 3.326 -2.128 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.372 2.402 -3.464 1.00 0.00 H new ATOM 65 N ASP A 6 -0.446 4.131 -4.511 1.00 0.00 N ATOM 66 CA ASP A 6 -0.308 5.167 -5.573 1.00 0.00 C ATOM 67 C ASP A 6 -1.619 5.947 -5.697 1.00 0.00 C ATOM 68 O ASP A 6 -1.661 7.025 -6.256 1.00 0.00 O ATOM 69 CB ASP A 6 0.013 4.492 -6.907 1.00 0.00 C ATOM 70 CG ASP A 6 0.451 5.548 -7.924 1.00 0.00 C ATOM 71 OD1 ASP A 6 1.093 6.501 -7.516 1.00 0.00 O ATOM 72 OD2 ASP A 6 0.135 5.385 -9.090 1.00 0.00 O ATOM 0 H ASP A 6 -0.291 3.171 -4.818 1.00 0.00 H new ATOM 0 HA ASP A 6 0.499 5.851 -5.310 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.803 3.753 -6.772 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.863 3.958 -7.276 1.00 0.00 H new ATOM 77 N ASP A 7 -2.691 5.410 -5.181 1.00 0.00 N ATOM 78 CA ASP A 7 -3.996 6.122 -5.271 1.00 0.00 C ATOM 79 C ASP A 7 -3.833 7.549 -4.746 1.00 0.00 C ATOM 80 O ASP A 7 -4.459 8.474 -5.225 1.00 0.00 O ATOM 81 CB ASP A 7 -5.040 5.385 -4.429 1.00 0.00 C ATOM 82 CG ASP A 7 -4.684 5.513 -2.946 1.00 0.00 C ATOM 83 OD1 ASP A 7 -3.527 5.311 -2.616 1.00 0.00 O ATOM 84 OD2 ASP A 7 -5.575 5.809 -2.168 1.00 0.00 O ATOM 0 H ASP A 7 -2.719 4.510 -4.702 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.324 6.151 -6.310 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.031 5.801 -4.613 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.077 4.334 -4.715 1.00 0.00 H new ATOM 89 N GLU A 8 -2.993 7.736 -3.765 1.00 0.00 N ATOM 90 CA GLU A 8 -2.788 9.102 -3.209 1.00 0.00 C ATOM 91 C GLU A 8 -1.466 9.669 -3.733 1.00 0.00 C ATOM 92 O GLU A 8 -1.233 10.861 -3.700 1.00 0.00 O ATOM 93 CB GLU A 8 -2.744 9.031 -1.681 1.00 0.00 C ATOM 94 CG GLU A 8 -3.880 8.139 -1.179 1.00 0.00 C ATOM 95 CD GLU A 8 -4.409 8.685 0.148 1.00 0.00 C ATOM 96 OE1 GLU A 8 -3.969 9.751 0.546 1.00 0.00 O ATOM 97 OE2 GLU A 8 -5.246 8.028 0.745 1.00 0.00 O ATOM 0 H GLU A 8 -2.440 7.001 -3.325 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.610 9.748 -3.517 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.783 8.634 -1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.838 10.031 -1.257 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.682 8.105 -1.916 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.524 7.117 -1.048 1.00 0.00 H new ATOM 104 N GLY A 9 -0.599 8.822 -4.218 1.00 0.00 N ATOM 105 CA GLY A 9 0.707 9.310 -4.744 1.00 0.00 C ATOM 106 C GLY A 9 1.291 10.350 -3.783 1.00 0.00 C ATOM 107 O GLY A 9 1.075 10.279 -2.591 1.00 0.00 O ATOM 0 H GLY A 9 -0.739 7.813 -4.273 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.399 8.476 -4.858 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.571 9.749 -5.732 1.00 0.00 H new ATOM 111 N PRO A 10 2.016 11.287 -4.339 1.00 0.00 N ATOM 112 CA PRO A 10 2.658 12.375 -3.552 1.00 0.00 C ATOM 113 C PRO A 10 1.643 13.474 -3.223 1.00 0.00 C ATOM 114 O PRO A 10 1.739 14.585 -3.705 1.00 0.00 O ATOM 115 CB PRO A 10 3.728 12.881 -4.515 1.00 0.00 C ATOM 116 CG PRO A 10 3.277 12.509 -5.928 1.00 0.00 C ATOM 117 CD PRO A 10 2.270 11.358 -5.807 1.00 0.00 C ATOM 0 HA PRO A 10 3.057 12.051 -2.591 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.850 13.960 -4.422 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.694 12.430 -4.288 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.820 13.367 -6.422 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.131 12.208 -6.535 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.356 11.561 -6.365 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.678 10.423 -6.192 1.00 0.00 H new ATOM 125 N ASP A 11 0.672 13.172 -2.405 1.00 0.00 N ATOM 126 CA ASP A 11 -0.346 14.198 -2.047 1.00 0.00 C ATOM 127 C ASP A 11 0.350 15.528 -1.752 1.00 0.00 C ATOM 128 O ASP A 11 1.554 15.589 -1.605 1.00 0.00 O ATOM 129 CB ASP A 11 -1.116 13.740 -0.806 1.00 0.00 C ATOM 130 CG ASP A 11 -0.148 13.094 0.187 1.00 0.00 C ATOM 131 OD1 ASP A 11 0.580 13.827 0.836 1.00 0.00 O ATOM 132 OD2 ASP A 11 -0.151 11.878 0.281 1.00 0.00 O ATOM 0 H ASP A 11 0.540 12.259 -1.970 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.039 14.328 -2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.616 14.590 -0.342 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.892 13.029 -1.089 1.00 0.00 H new ATOM 137 N ILE A 12 -0.397 16.594 -1.665 1.00 0.00 N ATOM 138 CA ILE A 12 0.223 17.917 -1.380 1.00 0.00 C ATOM 139 C ILE A 12 0.570 18.007 0.108 1.00 0.00 C ATOM 140 O ILE A 12 1.645 18.434 0.480 1.00 0.00 O ATOM 141 CB ILE A 12 -0.760 19.032 -1.753 1.00 0.00 C ATOM 142 CG1 ILE A 12 -0.016 20.369 -1.826 1.00 0.00 C ATOM 143 CG2 ILE A 12 -1.867 19.119 -0.701 1.00 0.00 C ATOM 144 CD1 ILE A 12 0.487 20.759 -0.434 1.00 0.00 C ATOM 0 H ILE A 12 -1.411 16.605 -1.779 1.00 0.00 H new ATOM 0 HA ILE A 12 1.134 18.029 -1.969 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.203 18.810 -2.724 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.823 20.291 -2.517 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.678 21.143 -2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.563 19.913 -0.970 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.400 18.169 -0.654 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.428 19.337 0.272 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.015 21.711 -0.491 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.360 20.855 0.245 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.164 19.990 -0.063 1.00 0.00 H new ATOM 156 N ARG A 13 -0.333 17.610 0.962 1.00 0.00 N ATOM 157 CA ARG A 13 -0.055 17.672 2.424 1.00 0.00 C ATOM 158 C ARG A 13 0.585 16.360 2.880 1.00 0.00 C ATOM 159 O ARG A 13 1.793 16.232 2.933 1.00 0.00 O ATOM 160 CB ARG A 13 -1.364 17.892 3.184 1.00 0.00 C ATOM 161 CG ARG A 13 -1.717 19.381 3.173 1.00 0.00 C ATOM 162 CD ARG A 13 -3.238 19.545 3.113 1.00 0.00 C ATOM 163 NE ARG A 13 -3.581 20.995 3.134 1.00 0.00 N ATOM 164 CZ ARG A 13 -4.677 21.397 3.717 1.00 0.00 C ATOM 165 NH1 ARG A 13 -5.808 20.797 3.464 1.00 0.00 N ATOM 166 NH2 ARG A 13 -4.642 22.397 4.554 1.00 0.00 N ATOM 0 H ARG A 13 -1.252 17.245 0.710 1.00 0.00 H new ATOM 0 HA ARG A 13 0.627 18.498 2.628 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.165 17.314 2.724 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.265 17.539 4.210 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.323 19.866 4.067 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.254 19.869 2.315 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.629 19.081 2.208 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.703 19.038 3.958 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.959 21.673 2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.835 20.014 2.811 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.665 21.111 3.920 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.758 22.865 4.753 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.499 22.711 5.010 1.00 0.00 H new ATOM 180 N THR A 14 -0.214 15.382 3.209 1.00 0.00 N ATOM 181 CA THR A 14 0.350 14.079 3.661 1.00 0.00 C ATOM 182 C THR A 14 -0.609 12.948 3.279 1.00 0.00 C ATOM 183 O THR A 14 -1.544 13.141 2.527 1.00 0.00 O ATOM 184 CB THR A 14 0.531 14.101 5.181 1.00 0.00 C ATOM 185 OG1 THR A 14 -0.739 14.014 5.809 1.00 0.00 O ATOM 186 CG2 THR A 14 1.220 15.403 5.595 1.00 0.00 C ATOM 0 H THR A 14 -1.233 15.429 3.184 1.00 0.00 H new ATOM 0 HA THR A 14 1.315 13.915 3.182 1.00 0.00 H new ATOM 0 HB THR A 14 1.146 13.254 5.487 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.624 14.026 6.782 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.349 15.418 6.677 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.195 15.468 5.113 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.607 16.252 5.290 1.00 0.00 H new ATOM 194 N ALA A 15 -0.385 11.769 3.792 1.00 0.00 N ATOM 195 CA ALA A 15 -1.283 10.629 3.458 1.00 0.00 C ATOM 196 C ALA A 15 -1.601 9.841 4.734 1.00 0.00 C ATOM 197 O ALA A 15 -0.783 9.755 5.627 1.00 0.00 O ATOM 198 CB ALA A 15 -0.588 9.710 2.452 1.00 0.00 C ATOM 0 H ALA A 15 0.381 11.547 4.428 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.208 11.009 3.024 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.245 8.875 2.207 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.359 10.270 1.545 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.337 9.329 2.886 1.00 0.00 H new ATOM 204 N PRO A 16 -2.788 9.289 4.776 1.00 0.00 N ATOM 205 CA PRO A 16 -3.260 8.490 5.941 1.00 0.00 C ATOM 206 C PRO A 16 -2.740 7.056 5.868 1.00 0.00 C ATOM 207 O PRO A 16 -3.222 6.176 6.554 1.00 0.00 O ATOM 208 CB PRO A 16 -4.773 8.532 5.768 1.00 0.00 C ATOM 209 CG PRO A 16 -5.052 8.799 4.285 1.00 0.00 C ATOM 210 CD PRO A 16 -3.783 9.408 3.672 1.00 0.00 C ATOM 0 HA PRO A 16 -2.918 8.872 6.903 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.222 7.589 6.080 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.210 9.314 6.389 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.317 7.874 3.773 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.896 9.480 4.171 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.465 8.866 2.781 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.936 10.446 3.376 1.00 0.00 H new ATOM 218 N LEU A 17 -1.763 6.815 5.047 1.00 0.00 N ATOM 219 CA LEU A 17 -1.213 5.442 4.933 1.00 0.00 C ATOM 220 C LEU A 17 -2.360 4.431 4.877 1.00 0.00 C ATOM 221 O LEU A 17 -2.514 3.604 5.753 1.00 0.00 O ATOM 222 CB LEU A 17 -0.324 5.143 6.142 1.00 0.00 C ATOM 223 CG LEU A 17 1.146 5.258 5.736 1.00 0.00 C ATOM 224 CD1 LEU A 17 1.420 6.667 5.205 1.00 0.00 C ATOM 225 CD2 LEU A 17 2.033 4.993 6.954 1.00 0.00 C ATOM 0 H LEU A 17 -1.320 7.512 4.448 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.621 5.366 4.021 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.545 5.840 6.950 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.531 4.142 6.520 1.00 0.00 H new ATOM 0 HG LEU A 17 1.366 4.527 4.958 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.468 6.749 4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.788 6.858 4.338 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.200 7.398 5.983 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.081 5.075 6.666 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.812 5.725 7.731 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.839 3.990 7.334 1.00 0.00 H new ATOM 237 N THR A 18 -3.165 4.490 3.853 1.00 0.00 N ATOM 238 CA THR A 18 -4.301 3.532 3.742 1.00 0.00 C ATOM 239 C THR A 18 -3.828 2.260 3.036 1.00 0.00 C ATOM 240 O THR A 18 -4.620 1.478 2.547 1.00 0.00 O ATOM 241 CB THR A 18 -5.433 4.173 2.935 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.884 4.867 1.823 1.00 0.00 O ATOM 243 CG2 THR A 18 -6.202 5.153 3.822 1.00 0.00 C ATOM 0 H THR A 18 -3.086 5.160 3.088 1.00 0.00 H new ATOM 0 HA THR A 18 -4.663 3.281 4.739 1.00 0.00 H new ATOM 0 HB THR A 18 -6.113 3.398 2.581 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.607 5.277 1.304 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.008 5.609 3.247 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.622 4.619 4.675 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.525 5.930 4.178 1.00 0.00 H new ATOM 251 N GLY A 19 -2.542 2.046 2.978 1.00 0.00 N ATOM 252 CA GLY A 19 -2.020 0.824 2.302 1.00 0.00 C ATOM 253 C GLY A 19 -1.418 -0.122 3.343 1.00 0.00 C ATOM 254 O GLY A 19 -1.301 0.214 4.506 1.00 0.00 O ATOM 0 H GLY A 19 -1.831 2.664 3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.824 0.323 1.763 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.265 1.098 1.565 1.00 0.00 H new ATOM 258 N THR A 20 -1.036 -1.301 2.937 1.00 0.00 N ATOM 259 CA THR A 20 -0.441 -2.267 3.903 1.00 0.00 C ATOM 260 C THR A 20 0.725 -2.998 3.236 1.00 0.00 C ATOM 261 O THR A 20 0.739 -3.200 2.039 1.00 0.00 O ATOM 262 CB THR A 20 -1.504 -3.282 4.330 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.633 -2.593 4.849 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.928 -4.205 5.405 1.00 0.00 C ATOM 0 H THR A 20 -1.110 -1.638 1.977 1.00 0.00 H new ATOM 0 HA THR A 20 -0.080 -1.730 4.780 1.00 0.00 H new ATOM 0 HB THR A 20 -1.806 -3.877 3.468 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.183 -2.262 4.109 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.686 -4.927 5.708 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.062 -4.733 5.005 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.625 -3.613 6.269 1.00 0.00 H new ATOM 272 N VAL A 21 1.706 -3.395 4.000 1.00 0.00 N ATOM 273 CA VAL A 21 2.869 -4.109 3.403 1.00 0.00 C ATOM 274 C VAL A 21 3.250 -5.298 4.288 1.00 0.00 C ATOM 275 O VAL A 21 3.512 -5.149 5.465 1.00 0.00 O ATOM 276 CB VAL A 21 4.053 -3.148 3.298 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.332 -3.935 2.999 1.00 0.00 C ATOM 278 CG2 VAL A 21 3.794 -2.152 2.167 1.00 0.00 C ATOM 0 H VAL A 21 1.752 -3.256 5.009 1.00 0.00 H new ATOM 0 HA VAL A 21 2.604 -4.470 2.409 1.00 0.00 H new ATOM 0 HB VAL A 21 4.171 -2.613 4.241 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.174 -3.247 2.925 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.516 -4.648 3.802 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.218 -4.471 2.057 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.636 -1.464 2.088 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.677 -2.691 1.227 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.885 -1.590 2.379 1.00 0.00 H new ATOM 288 N ASP A 22 3.290 -6.475 3.728 1.00 0.00 N ATOM 289 CA ASP A 22 3.661 -7.671 4.534 1.00 0.00 C ATOM 290 C ASP A 22 5.099 -8.076 4.201 1.00 0.00 C ATOM 291 O ASP A 22 6.044 -7.554 4.759 1.00 0.00 O ATOM 292 CB ASP A 22 2.710 -8.824 4.208 1.00 0.00 C ATOM 293 CG ASP A 22 1.429 -8.679 5.033 1.00 0.00 C ATOM 294 OD1 ASP A 22 1.527 -8.259 6.174 1.00 0.00 O ATOM 295 OD2 ASP A 22 0.373 -8.990 4.508 1.00 0.00 O ATOM 0 H ASP A 22 3.082 -6.660 2.747 1.00 0.00 H new ATOM 0 HA ASP A 22 3.586 -7.436 5.596 1.00 0.00 H new ATOM 0 HB2 ASP A 22 2.472 -8.823 3.144 1.00 0.00 H new ATOM 0 HB3 ASP A 22 3.190 -9.778 4.427 1.00 0.00 H new ATOM 300 N LEU A 23 5.276 -8.997 3.290 1.00 0.00 N ATOM 301 CA LEU A 23 6.653 -9.429 2.918 1.00 0.00 C ATOM 302 C LEU A 23 6.574 -10.682 2.043 1.00 0.00 C ATOM 303 O LEU A 23 6.624 -11.794 2.529 1.00 0.00 O ATOM 304 CB LEU A 23 7.456 -9.742 4.184 1.00 0.00 C ATOM 305 CG LEU A 23 8.789 -8.992 4.144 1.00 0.00 C ATOM 306 CD1 LEU A 23 8.533 -7.483 4.135 1.00 0.00 C ATOM 307 CD2 LEU A 23 9.615 -9.358 5.379 1.00 0.00 C ATOM 0 H LEU A 23 4.524 -9.469 2.787 1.00 0.00 H new ATOM 0 HA LEU A 23 7.146 -8.628 2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.889 -9.450 5.068 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.633 -10.815 4.259 1.00 0.00 H new ATOM 0 HG LEU A 23 9.333 -9.272 3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.485 -6.953 4.107 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.944 -7.219 3.257 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.987 -7.201 5.036 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.565 -8.825 5.352 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.067 -9.079 6.279 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.802 -10.432 5.387 1.00 0.00 H new ATOM 319 N GLY A 24 6.449 -10.511 0.756 1.00 0.00 N ATOM 320 CA GLY A 24 6.366 -11.692 -0.150 1.00 0.00 C ATOM 321 C GLY A 24 5.148 -11.551 -1.064 1.00 0.00 C ATOM 322 O GLY A 24 5.266 -11.215 -2.225 1.00 0.00 O ATOM 0 H GLY A 24 6.401 -9.604 0.292 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.275 -11.770 -0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.290 -12.608 0.436 1.00 0.00 H new ATOM 326 N SER A 25 3.975 -11.803 -0.549 1.00 0.00 N ATOM 327 CA SER A 25 2.750 -11.682 -1.388 1.00 0.00 C ATOM 328 C SER A 25 1.541 -11.415 -0.488 1.00 0.00 C ATOM 329 O SER A 25 1.065 -12.293 0.204 1.00 0.00 O ATOM 330 CB SER A 25 2.533 -12.983 -2.162 1.00 0.00 C ATOM 331 OG SER A 25 1.200 -13.018 -2.655 1.00 0.00 O ATOM 0 H SER A 25 3.813 -12.088 0.417 1.00 0.00 H new ATOM 0 HA SER A 25 2.869 -10.857 -2.090 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.241 -13.051 -2.988 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.716 -13.840 -1.514 1.00 0.00 H new ATOM 0 HG SER A 25 1.057 -13.850 -3.153 1.00 0.00 H new ATOM 337 N CYS A 26 1.043 -10.210 -0.492 1.00 0.00 N ATOM 338 CA CYS A 26 -0.134 -9.887 0.364 1.00 0.00 C ATOM 339 C CYS A 26 -1.177 -11.001 0.241 1.00 0.00 C ATOM 340 O CYS A 26 -1.677 -11.278 -0.831 1.00 0.00 O ATOM 341 CB CYS A 26 -0.748 -8.559 -0.084 1.00 0.00 C ATOM 342 SG CYS A 26 -0.667 -8.429 -1.891 1.00 0.00 S ATOM 0 H CYS A 26 1.400 -9.435 -1.051 1.00 0.00 H new ATOM 0 HA CYS A 26 0.187 -9.803 1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.784 -8.495 0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.214 -7.727 0.375 1.00 0.00 H new ATOM 347 N ASN A 27 -1.507 -11.639 1.330 1.00 0.00 N ATOM 348 CA ASN A 27 -2.517 -12.735 1.279 1.00 0.00 C ATOM 349 C ASN A 27 -3.690 -12.310 0.392 1.00 0.00 C ATOM 350 O ASN A 27 -3.944 -11.137 0.203 1.00 0.00 O ATOM 351 CB ASN A 27 -3.031 -13.032 2.693 1.00 0.00 C ATOM 352 CG ASN A 27 -2.945 -11.771 3.554 1.00 0.00 C ATOM 353 OD1 ASN A 27 -1.910 -11.475 4.117 1.00 0.00 O ATOM 354 ND2 ASN A 27 -3.997 -11.010 3.683 1.00 0.00 N ATOM 0 H ASN A 27 -1.121 -11.449 2.255 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.053 -13.631 0.867 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.062 -13.383 2.648 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.442 -13.831 3.143 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.950 -10.168 4.256 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.867 -11.258 3.211 1.00 0.00 H new ATOM 361 N ALA A 28 -4.404 -13.255 -0.154 1.00 0.00 N ATOM 362 CA ALA A 28 -5.558 -12.908 -1.030 1.00 0.00 C ATOM 363 C ALA A 28 -6.464 -11.909 -0.308 1.00 0.00 C ATOM 364 O ALA A 28 -6.362 -11.715 0.888 1.00 0.00 O ATOM 365 CB ALA A 28 -6.352 -14.174 -1.357 1.00 0.00 C ATOM 0 H ALA A 28 -4.238 -14.254 -0.031 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.190 -12.463 -1.954 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.196 -13.919 -1.998 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.707 -14.885 -1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.720 -14.621 -0.434 1.00 0.00 H new ATOM 371 N GLY A 29 -7.352 -11.274 -1.023 1.00 0.00 N ATOM 372 CA GLY A 29 -8.264 -10.288 -0.376 1.00 0.00 C ATOM 373 C GLY A 29 -7.638 -8.894 -0.442 1.00 0.00 C ATOM 374 O GLY A 29 -8.282 -7.901 -0.170 1.00 0.00 O ATOM 0 H GLY A 29 -7.486 -11.395 -2.027 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.232 -10.288 -0.878 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.443 -10.569 0.662 1.00 0.00 H new ATOM 378 N TRP A 30 -6.386 -8.812 -0.801 1.00 0.00 N ATOM 379 CA TRP A 30 -5.719 -7.483 -0.884 1.00 0.00 C ATOM 380 C TRP A 30 -5.378 -7.174 -2.342 1.00 0.00 C ATOM 381 O TRP A 30 -5.240 -8.062 -3.160 1.00 0.00 O ATOM 382 CB TRP A 30 -4.436 -7.504 -0.054 1.00 0.00 C ATOM 383 CG TRP A 30 -4.768 -7.813 1.370 1.00 0.00 C ATOM 384 CD1 TRP A 30 -5.204 -9.012 1.824 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.702 -6.936 2.531 1.00 0.00 C ATOM 386 NE1 TRP A 30 -5.408 -8.925 3.188 1.00 0.00 N ATOM 387 CE2 TRP A 30 -5.113 -7.666 3.671 1.00 0.00 C ATOM 388 CE3 TRP A 30 -4.328 -5.591 2.704 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -5.152 -7.083 4.938 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -4.368 -5.000 3.978 1.00 0.00 C ATOM 391 CH2 TRP A 30 -4.778 -5.745 5.092 1.00 0.00 C ATOM 0 H TRP A 30 -5.796 -9.609 -1.040 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.389 -6.715 -0.497 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.747 -8.251 -0.448 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.932 -6.540 -0.120 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.366 -9.892 1.219 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.737 -9.697 3.768 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.008 -5.009 1.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.469 -7.661 5.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -4.081 -3.966 4.100 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.805 -5.286 6.069 1.00 0.00 H new ATOM 402 N GLU A 31 -5.242 -5.920 -2.677 1.00 0.00 N ATOM 403 CA GLU A 31 -4.910 -5.555 -4.083 1.00 0.00 C ATOM 404 C GLU A 31 -3.606 -4.756 -4.108 1.00 0.00 C ATOM 405 O GLU A 31 -3.519 -3.676 -3.556 1.00 0.00 O ATOM 406 CB GLU A 31 -6.040 -4.708 -4.671 1.00 0.00 C ATOM 407 CG GLU A 31 -6.578 -3.757 -3.599 1.00 0.00 C ATOM 408 CD GLU A 31 -7.385 -2.641 -4.264 1.00 0.00 C ATOM 409 OE1 GLU A 31 -7.894 -2.871 -5.348 1.00 0.00 O ATOM 410 OE2 GLU A 31 -7.480 -1.575 -3.678 1.00 0.00 O ATOM 0 H GLU A 31 -5.347 -5.132 -2.037 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.791 -6.462 -4.676 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.675 -4.139 -5.526 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.840 -5.353 -5.035 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.205 -4.304 -2.895 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.753 -3.332 -3.028 1.00 0.00 H new ATOM 417 N LYS A 32 -2.593 -5.276 -4.746 1.00 0.00 N ATOM 418 CA LYS A 32 -1.293 -4.549 -4.810 1.00 0.00 C ATOM 419 C LYS A 32 -1.553 -3.065 -5.079 1.00 0.00 C ATOM 420 O LYS A 32 -2.615 -2.683 -5.528 1.00 0.00 O ATOM 421 CB LYS A 32 -0.443 -5.134 -5.939 1.00 0.00 C ATOM 422 CG LYS A 32 0.735 -4.204 -6.237 1.00 0.00 C ATOM 423 CD LYS A 32 1.561 -4.777 -7.390 1.00 0.00 C ATOM 424 CE LYS A 32 0.976 -4.304 -8.722 1.00 0.00 C ATOM 425 NZ LYS A 32 1.255 -5.319 -9.776 1.00 0.00 N ATOM 0 H LYS A 32 -2.610 -6.175 -5.227 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.764 -4.657 -3.863 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.076 -6.121 -5.657 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.051 -5.264 -6.834 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.370 -3.210 -6.496 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.358 -4.094 -5.349 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.599 -4.456 -7.302 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.559 -5.866 -7.346 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.099 -4.151 -8.625 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.411 -3.345 -9.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.857 -4.997 -10.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.283 -5.444 -9.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.820 -6.225 -9.509 1.00 0.00 H new ATOM 439 N CYS A 33 -0.593 -2.223 -4.805 1.00 0.00 N ATOM 440 CA CYS A 33 -0.793 -0.766 -5.046 1.00 0.00 C ATOM 441 C CYS A 33 0.280 -0.252 -6.008 1.00 0.00 C ATOM 442 O CYS A 33 0.004 0.514 -6.909 1.00 0.00 O ATOM 443 CB CYS A 33 -0.693 -0.013 -3.717 1.00 0.00 C ATOM 444 SG CYS A 33 -2.154 -0.370 -2.711 1.00 0.00 S ATOM 0 H CYS A 33 0.318 -2.481 -4.426 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.777 -0.602 -5.484 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.210 -0.311 -3.185 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.616 1.059 -3.899 1.00 0.00 H new ATOM 449 N ALA A 34 1.503 -0.668 -5.824 1.00 0.00 N ATOM 450 CA ALA A 34 2.592 -0.202 -6.729 1.00 0.00 C ATOM 451 C ALA A 34 3.111 -1.384 -7.552 1.00 0.00 C ATOM 452 O ALA A 34 3.288 -2.474 -7.046 1.00 0.00 O ATOM 453 CB ALA A 34 3.735 0.378 -5.895 1.00 0.00 C ATOM 0 H ALA A 34 1.795 -1.310 -5.087 1.00 0.00 H new ATOM 0 HA ALA A 34 2.205 0.566 -7.398 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.531 0.719 -6.556 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.366 1.219 -5.308 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.123 -0.390 -5.226 1.00 0.00 H new ATOM 459 N SER A 35 3.353 -1.177 -8.818 1.00 0.00 N ATOM 460 CA SER A 35 3.861 -2.288 -9.670 1.00 0.00 C ATOM 461 C SER A 35 4.954 -3.048 -8.917 1.00 0.00 C ATOM 462 O SER A 35 5.180 -4.219 -9.144 1.00 0.00 O ATOM 463 CB SER A 35 4.437 -1.716 -10.965 1.00 0.00 C ATOM 464 OG SER A 35 5.340 -0.663 -10.653 1.00 0.00 O ATOM 0 H SER A 35 3.221 -0.287 -9.298 1.00 0.00 H new ATOM 0 HA SER A 35 3.043 -2.968 -9.907 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.951 -2.498 -11.524 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.633 -1.345 -11.601 1.00 0.00 H new ATOM 0 HG SER A 35 5.712 -0.295 -11.482 1.00 0.00 H new ATOM 470 N TYR A 36 5.633 -2.388 -8.019 1.00 0.00 N ATOM 471 CA TYR A 36 6.709 -3.070 -7.248 1.00 0.00 C ATOM 472 C TYR A 36 7.075 -2.224 -6.027 1.00 0.00 C ATOM 473 O TYR A 36 8.088 -1.553 -6.007 1.00 0.00 O ATOM 474 CB TYR A 36 7.943 -3.247 -8.135 1.00 0.00 C ATOM 475 CG TYR A 36 8.855 -4.284 -7.526 1.00 0.00 C ATOM 476 CD1 TYR A 36 8.412 -5.605 -7.377 1.00 0.00 C ATOM 477 CD2 TYR A 36 10.144 -3.927 -7.111 1.00 0.00 C ATOM 478 CE1 TYR A 36 9.258 -6.567 -6.811 1.00 0.00 C ATOM 479 CE2 TYR A 36 10.988 -4.890 -6.546 1.00 0.00 C ATOM 480 CZ TYR A 36 10.547 -6.209 -6.396 1.00 0.00 C ATOM 481 OH TYR A 36 11.380 -7.158 -5.839 1.00 0.00 O ATOM 0 H TYR A 36 5.489 -1.405 -7.786 1.00 0.00 H new ATOM 0 HA TYR A 36 6.356 -4.048 -6.921 1.00 0.00 H new ATOM 0 HB2 TYR A 36 7.643 -3.554 -9.137 1.00 0.00 H new ATOM 0 HB3 TYR A 36 8.470 -2.298 -8.237 1.00 0.00 H new ATOM 0 HD1 TYR A 36 7.419 -5.881 -7.698 1.00 0.00 H new ATOM 0 HD2 TYR A 36 10.487 -2.909 -7.227 1.00 0.00 H new ATOM 0 HE1 TYR A 36 8.916 -7.585 -6.695 1.00 0.00 H new ATOM 0 HE2 TYR A 36 11.982 -4.614 -6.225 1.00 0.00 H new ATOM 0 HH TYR A 36 12.313 -6.933 -6.039 1.00 0.00 H new ATOM 491 N TYR A 37 6.257 -2.251 -5.011 1.00 0.00 N ATOM 492 CA TYR A 37 6.553 -1.449 -3.790 1.00 0.00 C ATOM 493 C TYR A 37 8.037 -1.576 -3.440 1.00 0.00 C ATOM 494 O TYR A 37 8.864 -0.832 -3.927 1.00 0.00 O ATOM 495 CB TYR A 37 5.704 -1.966 -2.627 1.00 0.00 C ATOM 496 CG TYR A 37 6.102 -1.260 -1.353 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.657 0.025 -1.407 1.00 0.00 C ATOM 498 CD2 TYR A 37 5.913 -1.888 -0.117 1.00 0.00 C ATOM 499 CE1 TYR A 37 7.024 0.679 -0.226 1.00 0.00 C ATOM 500 CE2 TYR A 37 6.280 -1.233 1.065 1.00 0.00 C ATOM 501 CZ TYR A 37 6.835 0.050 1.010 1.00 0.00 C ATOM 502 OH TYR A 37 7.197 0.695 2.175 1.00 0.00 O ATOM 0 H TYR A 37 5.395 -2.795 -4.974 1.00 0.00 H new ATOM 0 HA TYR A 37 6.317 -0.401 -3.975 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.647 -1.797 -2.833 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.839 -3.042 -2.515 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.802 0.511 -2.361 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.484 -2.878 -0.075 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.453 1.669 -0.268 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.135 -1.718 2.019 1.00 0.00 H new ATOM 0 HH TYR A 37 6.998 0.120 2.943 1.00 0.00 H new ATOM 512 N THR A 38 8.384 -2.514 -2.600 1.00 0.00 N ATOM 513 CA THR A 38 9.816 -2.683 -2.227 1.00 0.00 C ATOM 514 C THR A 38 10.351 -3.979 -2.840 1.00 0.00 C ATOM 515 O THR A 38 9.638 -4.701 -3.507 1.00 0.00 O ATOM 516 CB THR A 38 9.947 -2.744 -0.702 1.00 0.00 C ATOM 517 OG1 THR A 38 11.320 -2.834 -0.350 1.00 0.00 O ATOM 518 CG2 THR A 38 9.202 -3.969 -0.170 1.00 0.00 C ATOM 0 H THR A 38 7.739 -3.168 -2.158 1.00 0.00 H new ATOM 0 HA THR A 38 10.392 -1.837 -2.604 1.00 0.00 H new ATOM 0 HB THR A 38 9.516 -1.843 -0.265 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.406 -2.871 0.626 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.297 -4.010 0.915 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.148 -3.899 -0.440 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.629 -4.872 -0.606 1.00 0.00 H new ATOM 526 N ILE A 39 11.603 -4.275 -2.625 1.00 0.00 N ATOM 527 CA ILE A 39 12.182 -5.522 -3.201 1.00 0.00 C ATOM 528 C ILE A 39 11.511 -6.743 -2.568 1.00 0.00 C ATOM 529 O ILE A 39 11.643 -7.851 -3.047 1.00 0.00 O ATOM 530 CB ILE A 39 13.685 -5.563 -2.918 1.00 0.00 C ATOM 531 CG1 ILE A 39 14.394 -4.514 -3.777 1.00 0.00 C ATOM 532 CG2 ILE A 39 14.229 -6.952 -3.256 1.00 0.00 C ATOM 533 CD1 ILE A 39 14.744 -3.299 -2.916 1.00 0.00 C ATOM 0 H ILE A 39 12.250 -3.708 -2.076 1.00 0.00 H new ATOM 0 HA ILE A 39 12.012 -5.535 -4.278 1.00 0.00 H new ATOM 0 HB ILE A 39 13.863 -5.350 -1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 39 15.299 -4.937 -4.212 1.00 0.00 H new ATOM 0 HG13 ILE A 39 13.752 -4.213 -4.605 1.00 0.00 H new ATOM 0 HG21 ILE A 39 15.300 -6.982 -3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 39 13.724 -7.699 -2.644 1.00 0.00 H new ATOM 0 HG23 ILE A 39 14.052 -7.166 -4.310 1.00 0.00 H new ATOM 0 HD11 ILE A 39 15.249 -2.552 -3.529 1.00 0.00 H new ATOM 0 HD12 ILE A 39 13.831 -2.871 -2.502 1.00 0.00 H new ATOM 0 HD13 ILE A 39 15.402 -3.606 -2.103 1.00 0.00 H new ATOM 545 N ILE A 40 10.797 -6.552 -1.494 1.00 0.00 N ATOM 546 CA ILE A 40 10.124 -7.706 -0.835 1.00 0.00 C ATOM 547 C ILE A 40 8.692 -7.308 -0.449 1.00 0.00 C ATOM 548 O ILE A 40 8.183 -7.692 0.586 1.00 0.00 O ATOM 549 CB ILE A 40 10.936 -8.119 0.406 1.00 0.00 C ATOM 550 CG1 ILE A 40 10.759 -9.620 0.665 1.00 0.00 C ATOM 551 CG2 ILE A 40 10.482 -7.330 1.640 1.00 0.00 C ATOM 552 CD1 ILE A 40 9.281 -10.000 0.553 1.00 0.00 C ATOM 0 H ILE A 40 10.650 -5.648 -1.045 1.00 0.00 H new ATOM 0 HA ILE A 40 10.072 -8.555 -1.517 1.00 0.00 H new ATOM 0 HB ILE A 40 11.987 -7.900 0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 40 11.346 -10.193 -0.053 1.00 0.00 H new ATOM 0 HG13 ILE A 40 11.134 -9.873 1.657 1.00 0.00 H new ATOM 0 HG21 ILE A 40 11.069 -7.638 2.505 1.00 0.00 H new ATOM 0 HG22 ILE A 40 10.627 -6.264 1.464 1.00 0.00 H new ATOM 0 HG23 ILE A 40 9.427 -7.526 1.829 1.00 0.00 H new ATOM 0 HD11 ILE A 40 9.165 -11.068 0.738 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.704 -9.439 1.289 1.00 0.00 H new ATOM 0 HD13 ILE A 40 8.920 -9.764 -0.448 1.00 0.00 H new ATOM 564 N ALA A 41 8.037 -6.541 -1.276 1.00 0.00 N ATOM 565 CA ALA A 41 6.642 -6.123 -0.956 1.00 0.00 C ATOM 566 C ALA A 41 6.005 -5.473 -2.185 1.00 0.00 C ATOM 567 O ALA A 41 6.674 -5.157 -3.150 1.00 0.00 O ATOM 568 CB ALA A 41 6.664 -5.117 0.197 1.00 0.00 C ATOM 0 H ALA A 41 8.406 -6.186 -2.158 1.00 0.00 H new ATOM 0 HA ALA A 41 6.060 -6.998 -0.667 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.645 -4.811 0.432 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.115 -5.579 1.075 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.248 -4.243 -0.093 1.00 0.00 H new ATOM 574 N ASP A 42 4.716 -5.271 -2.159 1.00 0.00 N ATOM 575 CA ASP A 42 4.036 -4.641 -3.325 1.00 0.00 C ATOM 576 C ASP A 42 2.972 -3.660 -2.828 1.00 0.00 C ATOM 577 O ASP A 42 2.036 -3.337 -3.530 1.00 0.00 O ATOM 578 CB ASP A 42 3.372 -5.726 -4.175 1.00 0.00 C ATOM 579 CG ASP A 42 3.790 -5.558 -5.637 1.00 0.00 C ATOM 580 OD1 ASP A 42 4.392 -4.543 -5.947 1.00 0.00 O ATOM 581 OD2 ASP A 42 3.502 -6.447 -6.421 1.00 0.00 O ATOM 0 H ASP A 42 4.104 -5.515 -1.380 1.00 0.00 H new ATOM 0 HA ASP A 42 4.770 -4.105 -3.927 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.661 -6.713 -3.814 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.288 -5.659 -4.086 1.00 0.00 H new ATOM 586 N CYS A 43 3.108 -3.185 -1.619 1.00 0.00 N ATOM 587 CA CYS A 43 2.103 -2.228 -1.077 1.00 0.00 C ATOM 588 C CYS A 43 0.697 -2.719 -1.426 1.00 0.00 C ATOM 589 O CYS A 43 0.089 -2.268 -2.375 1.00 0.00 O ATOM 590 CB CYS A 43 2.333 -0.845 -1.692 1.00 0.00 C ATOM 591 SG CYS A 43 3.522 0.076 -0.682 1.00 0.00 S ATOM 0 H CYS A 43 3.871 -3.419 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 43 2.206 -2.163 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.707 -0.946 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.391 -0.300 -1.751 1.00 0.00 H new ATOM 596 N CYS A 44 0.177 -3.642 -0.665 1.00 0.00 N ATOM 597 CA CYS A 44 -1.188 -4.168 -0.953 1.00 0.00 C ATOM 598 C CYS A 44 -2.201 -3.493 -0.026 1.00 0.00 C ATOM 599 O CYS A 44 -1.985 -3.373 1.164 1.00 0.00 O ATOM 600 CB CYS A 44 -1.207 -5.679 -0.712 1.00 0.00 C ATOM 601 SG CYS A 44 -1.297 -6.548 -2.300 1.00 0.00 S ATOM 0 H CYS A 44 0.639 -4.056 0.145 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.449 -3.958 -1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.311 -5.982 -0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.061 -5.947 -0.090 1.00 0.00 H new ATOM 606 N ARG A 45 -3.307 -3.055 -0.561 1.00 0.00 N ATOM 607 CA ARG A 45 -4.335 -2.391 0.289 1.00 0.00 C ATOM 608 C ARG A 45 -5.537 -3.323 0.452 1.00 0.00 C ATOM 609 O ARG A 45 -6.115 -3.781 -0.513 1.00 0.00 O ATOM 610 CB ARG A 45 -4.785 -1.089 -0.377 1.00 0.00 C ATOM 611 CG ARG A 45 -5.916 -0.462 0.439 1.00 0.00 C ATOM 612 CD ARG A 45 -7.125 -0.218 -0.466 1.00 0.00 C ATOM 613 NE ARG A 45 -6.731 0.678 -1.589 1.00 0.00 N ATOM 614 CZ ARG A 45 -7.480 1.700 -1.901 1.00 0.00 C ATOM 615 NH1 ARG A 45 -8.683 1.509 -2.368 1.00 0.00 N ATOM 616 NH2 ARG A 45 -7.025 2.913 -1.745 1.00 0.00 N ATOM 0 H ARG A 45 -3.544 -3.128 -1.550 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.910 -2.169 1.268 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.947 -0.396 -0.448 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.123 -1.286 -1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.192 -1.120 1.263 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.583 0.478 0.880 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.498 -1.165 -0.856 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.936 0.233 0.106 1.00 0.00 H new ATOM 0 HE ARG A 45 -5.876 0.493 -2.114 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.038 0.561 -2.489 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.268 2.308 -2.612 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.084 3.062 -1.379 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -7.610 3.712 -1.989 1.00 0.00 H new ATOM 630 N LYS A 46 -5.919 -3.607 1.667 1.00 0.00 N ATOM 631 CA LYS A 46 -7.084 -4.509 1.890 1.00 0.00 C ATOM 632 C LYS A 46 -8.216 -4.126 0.936 1.00 0.00 C ATOM 633 O LYS A 46 -8.434 -2.966 0.649 1.00 0.00 O ATOM 634 CB LYS A 46 -7.567 -4.372 3.336 1.00 0.00 C ATOM 635 CG LYS A 46 -7.964 -5.748 3.875 1.00 0.00 C ATOM 636 CD LYS A 46 -8.422 -5.615 5.328 1.00 0.00 C ATOM 637 CE LYS A 46 -9.212 -6.861 5.731 1.00 0.00 C ATOM 638 NZ LYS A 46 -9.902 -6.615 7.029 1.00 0.00 N ATOM 0 H LYS A 46 -5.475 -3.254 2.515 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.785 -5.540 1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.779 -3.941 3.954 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.418 -3.692 3.383 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.764 -6.171 3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -7.119 -6.433 3.810 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.559 -5.491 5.982 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.041 -4.725 5.445 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.942 -7.107 4.960 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.542 -7.716 5.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.439 -7.462 7.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.196 -6.401 7.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.553 -5.810 6.929 1.00 0.00 H new ATOM 652 N LYS A 47 -8.941 -5.093 0.443 1.00 0.00 N ATOM 653 CA LYS A 47 -10.058 -4.785 -0.493 1.00 0.00 C ATOM 654 C LYS A 47 -11.332 -4.510 0.308 1.00 0.00 C ATOM 655 O LYS A 47 -12.200 -5.354 0.422 1.00 0.00 O ATOM 656 CB LYS A 47 -10.289 -5.977 -1.424 1.00 0.00 C ATOM 657 CG LYS A 47 -10.524 -5.474 -2.850 1.00 0.00 C ATOM 658 CD LYS A 47 -10.321 -6.626 -3.837 1.00 0.00 C ATOM 659 CE LYS A 47 -11.419 -7.671 -3.635 1.00 0.00 C ATOM 660 NZ LYS A 47 -12.528 -7.419 -4.596 1.00 0.00 N ATOM 0 H LYS A 47 -8.808 -6.083 0.648 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.803 -3.906 -1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -9.427 -6.643 -1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -11.148 -6.555 -1.085 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -11.534 -5.074 -2.944 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -9.836 -4.660 -3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -10.345 -6.251 -4.860 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -9.341 -7.079 -3.687 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -11.015 -8.672 -3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -11.793 -7.628 -2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -13.275 -8.130 -4.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -12.920 -6.469 -4.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -12.165 -7.482 -5.569 1.00 0.00 H new ATOM 674 N LYS A 48 -11.453 -3.337 0.867 1.00 0.00 N ATOM 675 CA LYS A 48 -12.671 -3.011 1.661 1.00 0.00 C ATOM 676 C LYS A 48 -12.842 -1.493 1.733 1.00 0.00 C ATOM 677 O LYS A 48 -12.794 -0.908 2.797 1.00 0.00 O ATOM 678 CB LYS A 48 -12.523 -3.575 3.076 1.00 0.00 C ATOM 679 CG LYS A 48 -13.551 -4.686 3.294 1.00 0.00 C ATOM 680 CD LYS A 48 -12.833 -5.978 3.689 1.00 0.00 C ATOM 681 CE LYS A 48 -13.688 -7.181 3.288 1.00 0.00 C ATOM 682 NZ LYS A 48 -14.003 -7.991 4.499 1.00 0.00 N ATOM 0 H LYS A 48 -10.761 -2.590 0.808 1.00 0.00 H new ATOM 0 HA LYS A 48 -13.545 -3.453 1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -11.515 -3.965 3.220 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -12.667 -2.783 3.811 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.255 -4.396 4.074 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -14.130 -4.843 2.384 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -11.861 -6.030 3.199 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -12.650 -5.991 4.763 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -14.609 -6.844 2.813 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -13.157 -7.791 2.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.584 -8.809 4.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.119 -8.323 4.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -14.526 -7.406 5.182 1.00 0.00 H new HETATM 696 N NH2 A 49 -13.044 -0.821 0.631 1.00 0.00 N TER 699 NH2 A 49