USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 341 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -167:sc= -1.62! USER MOD Single : A 18 THR OG1 : rot -47:sc= 0.727 USER MOD Single : A 20 THR OG1 : rot 162:sc= 0.634 USER MOD Single : A 25 SER OG : rot 180:sc= -0.489 USER MOD Single : A 27 ASN : amide:sc= -1.29 X(o=-1.3,f=-0.85) USER MOD Single : A 32 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00412) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.174 USER MOD Single : A 46 LYS NZ :NH3+ -113:sc= -0.167 (180deg=-1.45) 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 4.143 -2.614 7.212 1.00 0.00 N ATOM 2 CA ALA A 1 4.845 -1.338 6.894 1.00 0.00 C ATOM 3 C ALA A 1 3.963 -0.486 5.980 1.00 0.00 C ATOM 4 O ALA A 1 4.117 -0.488 4.774 1.00 0.00 O ATOM 5 CB ALA A 1 6.166 -1.646 6.186 1.00 0.00 C ATOM 0 H1 ALA A 1 4.742 -3.194 7.834 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.245 -2.406 7.693 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.952 -3.134 6.332 1.00 0.00 H new ATOM 0 HA ALA A 1 5.046 -0.793 7.816 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.680 -0.713 5.953 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.794 -2.254 6.837 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.966 -2.190 5.263 1.00 0.00 H new ATOM 13 N ALA A 2 3.038 0.244 6.542 1.00 0.00 N ATOM 14 CA ALA A 2 2.148 1.095 5.704 1.00 0.00 C ATOM 15 C ALA A 2 2.988 1.853 4.675 1.00 0.00 C ATOM 16 O ALA A 2 4.058 2.346 4.975 1.00 0.00 O ATOM 17 CB ALA A 2 1.411 2.095 6.597 1.00 0.00 C ATOM 0 H ALA A 2 2.861 0.287 7.546 1.00 0.00 H new ATOM 0 HA ALA A 2 1.423 0.465 5.188 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.759 2.718 5.985 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.812 1.555 7.331 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.136 2.725 7.113 1.00 0.00 H new ATOM 23 N CYS A 3 2.513 1.950 3.464 1.00 0.00 N ATOM 24 CA CYS A 3 3.286 2.677 2.417 1.00 0.00 C ATOM 25 C CYS A 3 2.327 3.499 1.552 1.00 0.00 C ATOM 26 O CYS A 3 2.702 4.030 0.526 1.00 0.00 O ATOM 27 CB CYS A 3 4.030 1.668 1.540 1.00 0.00 C ATOM 28 SG CYS A 3 2.838 0.745 0.533 1.00 0.00 S ATOM 0 H CYS A 3 1.624 1.558 3.154 1.00 0.00 H new ATOM 0 HA CYS A 3 4.005 3.343 2.893 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.742 2.185 0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.603 0.982 2.163 1.00 0.00 H new ATOM 33 N LYS A 4 1.092 3.606 1.959 1.00 0.00 N ATOM 34 CA LYS A 4 0.111 4.392 1.161 1.00 0.00 C ATOM 35 C LYS A 4 -0.301 3.592 -0.076 1.00 0.00 C ATOM 36 O LYS A 4 0.121 2.469 -0.269 1.00 0.00 O ATOM 37 CB LYS A 4 0.749 5.713 0.724 1.00 0.00 C ATOM 38 CG LYS A 4 -0.113 6.882 1.203 1.00 0.00 C ATOM 39 CD LYS A 4 0.492 8.198 0.712 1.00 0.00 C ATOM 40 CE LYS A 4 1.495 8.717 1.744 1.00 0.00 C ATOM 41 NZ LYS A 4 2.809 8.957 1.083 1.00 0.00 N ATOM 0 H LYS A 4 0.720 3.183 2.810 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.769 4.597 1.770 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.755 5.797 1.136 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.846 5.740 -0.361 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.131 6.775 0.827 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.173 6.881 2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.987 8.047 -0.247 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.295 8.935 0.552 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.127 9.640 2.192 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.609 7.994 2.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.491 9.310 1.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.160 8.067 0.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.694 9.662 0.327 1.00 0.00 H new ATOM 55 N CYS A 5 -1.122 4.160 -0.917 1.00 0.00 N ATOM 56 CA CYS A 5 -1.559 3.432 -2.140 1.00 0.00 C ATOM 57 C CYS A 5 -1.006 4.140 -3.378 1.00 0.00 C ATOM 58 O CYS A 5 -0.337 5.149 -3.281 1.00 0.00 O ATOM 59 CB CYS A 5 -3.088 3.414 -2.204 1.00 0.00 C ATOM 60 SG CYS A 5 -3.685 1.724 -1.921 1.00 0.00 S ATOM 0 H CYS A 5 -1.509 5.098 -0.809 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.185 2.409 -2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.502 4.088 -1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.426 3.773 -3.176 1.00 0.00 H new ATOM 65 N ASP A 6 -1.279 3.619 -4.543 1.00 0.00 N ATOM 66 CA ASP A 6 -0.768 4.264 -5.785 1.00 0.00 C ATOM 67 C ASP A 6 -1.632 5.481 -6.119 1.00 0.00 C ATOM 68 O ASP A 6 -1.282 6.295 -6.951 1.00 0.00 O ATOM 69 CB ASP A 6 -0.826 3.264 -6.941 1.00 0.00 C ATOM 70 CG ASP A 6 -2.222 2.644 -7.010 1.00 0.00 C ATOM 71 OD1 ASP A 6 -3.120 3.185 -6.387 1.00 0.00 O ATOM 72 OD2 ASP A 6 -2.370 1.639 -7.686 1.00 0.00 O ATOM 0 H ASP A 6 -1.833 2.775 -4.688 1.00 0.00 H new ATOM 0 HA ASP A 6 0.263 4.581 -5.632 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.592 3.764 -7.881 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.077 2.485 -6.800 1.00 0.00 H new ATOM 77 N ASP A 7 -2.760 5.613 -5.477 1.00 0.00 N ATOM 78 CA ASP A 7 -3.646 6.778 -5.759 1.00 0.00 C ATOM 79 C ASP A 7 -4.306 7.243 -4.459 1.00 0.00 C ATOM 80 O ASP A 7 -5.513 7.208 -4.318 1.00 0.00 O ATOM 81 CB ASP A 7 -4.726 6.365 -6.761 1.00 0.00 C ATOM 82 CG ASP A 7 -4.619 7.234 -8.015 1.00 0.00 C ATOM 83 OD1 ASP A 7 -4.969 8.401 -7.935 1.00 0.00 O ATOM 84 OD2 ASP A 7 -4.189 6.720 -9.033 1.00 0.00 O ATOM 0 H ASP A 7 -3.107 4.965 -4.770 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.055 7.593 -6.177 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.610 5.313 -7.024 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.714 6.475 -6.313 1.00 0.00 H new ATOM 89 N GLU A 8 -3.527 7.680 -3.509 1.00 0.00 N ATOM 90 CA GLU A 8 -4.111 8.148 -2.221 1.00 0.00 C ATOM 91 C GLU A 8 -4.111 9.677 -2.186 1.00 0.00 C ATOM 92 O GLU A 8 -5.089 10.316 -2.521 1.00 0.00 O ATOM 93 CB GLU A 8 -3.276 7.611 -1.056 1.00 0.00 C ATOM 94 CG GLU A 8 -3.875 6.292 -0.563 1.00 0.00 C ATOM 95 CD GLU A 8 -4.964 6.582 0.472 1.00 0.00 C ATOM 96 OE1 GLU A 8 -6.086 6.839 0.066 1.00 0.00 O ATOM 97 OE2 GLU A 8 -4.658 6.543 1.651 1.00 0.00 O ATOM 0 H GLU A 8 -2.510 7.733 -3.569 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.134 7.783 -2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.245 7.458 -1.374 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.254 8.339 -0.245 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.294 5.735 -1.401 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.097 5.669 -0.123 1.00 0.00 H new ATOM 104 N GLY A 9 -3.021 10.271 -1.784 1.00 0.00 N ATOM 105 CA GLY A 9 -2.960 11.759 -1.730 1.00 0.00 C ATOM 106 C GLY A 9 -1.497 12.210 -1.662 1.00 0.00 C ATOM 107 O GLY A 9 -0.673 11.545 -1.065 1.00 0.00 O ATOM 0 H GLY A 9 -2.170 9.791 -1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.442 12.185 -2.610 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.505 12.124 -0.859 1.00 0.00 H new ATOM 111 N PRO A 10 -1.219 13.331 -2.278 1.00 0.00 N ATOM 112 CA PRO A 10 0.151 13.909 -2.311 1.00 0.00 C ATOM 113 C PRO A 10 0.446 14.675 -1.016 1.00 0.00 C ATOM 114 O PRO A 10 1.456 14.465 -0.376 1.00 0.00 O ATOM 115 CB PRO A 10 0.072 14.857 -3.503 1.00 0.00 C ATOM 116 CG PRO A 10 -1.403 15.218 -3.699 1.00 0.00 C ATOM 117 CD PRO A 10 -2.242 14.136 -3.006 1.00 0.00 C ATOM 0 HA PRO A 10 0.943 13.165 -2.397 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.666 15.753 -3.322 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.474 14.383 -4.398 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.617 16.199 -3.274 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.647 15.270 -4.760 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.975 14.569 -2.325 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.794 13.531 -3.725 1.00 0.00 H new ATOM 125 N ASP A 11 -0.430 15.561 -0.628 1.00 0.00 N ATOM 126 CA ASP A 11 -0.201 16.340 0.622 1.00 0.00 C ATOM 127 C ASP A 11 0.301 15.404 1.723 1.00 0.00 C ATOM 128 O ASP A 11 0.051 14.215 1.703 1.00 0.00 O ATOM 129 CB ASP A 11 -1.512 16.991 1.064 1.00 0.00 C ATOM 130 CG ASP A 11 -1.550 18.443 0.584 1.00 0.00 C ATOM 131 OD1 ASP A 11 -0.667 19.195 0.964 1.00 0.00 O ATOM 132 OD2 ASP A 11 -2.459 18.779 -0.156 1.00 0.00 O ATOM 0 H ASP A 11 -1.295 15.779 -1.123 1.00 0.00 H new ATOM 0 HA ASP A 11 0.544 17.113 0.436 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.359 16.440 0.656 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.601 16.954 2.150 1.00 0.00 H new ATOM 137 N ILE A 12 1.007 15.931 2.686 1.00 0.00 N ATOM 138 CA ILE A 12 1.524 15.073 3.788 1.00 0.00 C ATOM 139 C ILE A 12 0.377 14.719 4.736 1.00 0.00 C ATOM 140 O ILE A 12 0.349 13.655 5.323 1.00 0.00 O ATOM 141 CB ILE A 12 2.614 15.831 4.552 1.00 0.00 C ATOM 142 CG1 ILE A 12 3.407 14.850 5.423 1.00 0.00 C ATOM 143 CG2 ILE A 12 1.978 16.905 5.436 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.516 14.312 6.546 1.00 0.00 C ATOM 0 H ILE A 12 1.248 16.920 2.757 1.00 0.00 H new ATOM 0 HA ILE A 12 1.945 14.156 3.375 1.00 0.00 H new ATOM 0 HB ILE A 12 3.286 16.308 3.839 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.776 14.025 4.813 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.279 15.349 5.846 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.759 17.440 5.977 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.422 17.606 4.814 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.300 16.435 6.149 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.086 13.616 7.161 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.169 15.140 7.163 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.658 13.796 6.114 1.00 0.00 H new ATOM 156 N ARG A 13 -0.573 15.600 4.890 1.00 0.00 N ATOM 157 CA ARG A 13 -1.718 15.312 5.798 1.00 0.00 C ATOM 158 C ARG A 13 -2.799 14.553 5.028 1.00 0.00 C ATOM 159 O ARG A 13 -3.667 13.931 5.606 1.00 0.00 O ATOM 160 CB ARG A 13 -2.295 16.629 6.324 1.00 0.00 C ATOM 161 CG ARG A 13 -1.219 17.379 7.113 1.00 0.00 C ATOM 162 CD ARG A 13 -0.866 18.678 6.386 1.00 0.00 C ATOM 163 NE ARG A 13 -1.608 19.812 7.007 1.00 0.00 N ATOM 164 CZ ARG A 13 -1.007 20.953 7.207 1.00 0.00 C ATOM 165 NH1 ARG A 13 -0.857 21.793 6.220 1.00 0.00 N ATOM 166 NH2 ARG A 13 -0.555 21.252 8.394 1.00 0.00 N ATOM 0 H ARG A 13 -0.605 16.508 4.426 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.375 14.705 6.636 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.646 17.242 5.494 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.157 16.432 6.961 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.577 17.598 8.119 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.331 16.756 7.220 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.208 18.858 6.441 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.122 18.597 5.329 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.585 19.696 7.276 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.209 21.558 5.292 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.387 22.685 6.376 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.672 20.594 9.165 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.085 22.144 8.551 1.00 0.00 H new ATOM 180 N THR A 14 -2.752 14.598 3.724 1.00 0.00 N ATOM 181 CA THR A 14 -3.775 13.878 2.917 1.00 0.00 C ATOM 182 C THR A 14 -3.275 12.466 2.605 1.00 0.00 C ATOM 183 O THR A 14 -3.150 12.081 1.460 1.00 0.00 O ATOM 184 CB THR A 14 -4.019 14.634 1.609 1.00 0.00 C ATOM 185 OG1 THR A 14 -4.074 16.029 1.874 1.00 0.00 O ATOM 186 CG2 THR A 14 -5.342 14.177 0.993 1.00 0.00 C ATOM 0 H THR A 14 -2.049 15.102 3.184 1.00 0.00 H new ATOM 0 HA THR A 14 -4.706 13.818 3.480 1.00 0.00 H new ATOM 0 HB THR A 14 -3.207 14.428 0.912 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.430 16.497 1.090 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.515 14.716 0.061 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.299 13.107 0.790 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.157 14.382 1.687 1.00 0.00 H new ATOM 194 N ALA A 15 -2.986 11.692 3.616 1.00 0.00 N ATOM 195 CA ALA A 15 -2.491 10.307 3.377 1.00 0.00 C ATOM 196 C ALA A 15 -2.574 9.504 4.679 1.00 0.00 C ATOM 197 O ALA A 15 -1.677 9.560 5.497 1.00 0.00 O ATOM 198 CB ALA A 15 -1.038 10.361 2.903 1.00 0.00 C ATOM 0 H ALA A 15 -3.071 11.959 4.597 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.105 9.827 2.615 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.675 9.348 2.728 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.978 10.933 1.977 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.424 10.840 3.666 1.00 0.00 H new ATOM 204 N PRO A 16 -3.652 8.776 4.831 1.00 0.00 N ATOM 205 CA PRO A 16 -3.889 7.935 6.036 1.00 0.00 C ATOM 206 C PRO A 16 -3.162 6.596 5.925 1.00 0.00 C ATOM 207 O PRO A 16 -3.469 5.653 6.628 1.00 0.00 O ATOM 208 CB PRO A 16 -5.398 7.736 5.998 1.00 0.00 C ATOM 209 CG PRO A 16 -5.845 7.929 4.545 1.00 0.00 C ATOM 210 CD PRO A 16 -4.747 8.720 3.821 1.00 0.00 C ATOM 0 HA PRO A 16 -3.526 8.385 6.960 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.664 6.740 6.353 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.897 8.451 6.652 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.003 6.965 4.062 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.793 8.465 4.504 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.427 8.221 2.906 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.087 9.716 3.539 1.00 0.00 H new ATOM 218 N LEU A 17 -2.204 6.505 5.053 1.00 0.00 N ATOM 219 CA LEU A 17 -1.462 5.230 4.901 1.00 0.00 C ATOM 220 C LEU A 17 -2.446 4.060 4.887 1.00 0.00 C ATOM 221 O LEU A 17 -2.444 3.223 5.769 1.00 0.00 O ATOM 222 CB LEU A 17 -0.483 5.063 6.066 1.00 0.00 C ATOM 223 CG LEU A 17 0.876 5.647 5.679 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.759 7.165 5.534 1.00 0.00 C ATOM 225 CD2 LEU A 17 1.900 5.317 6.767 1.00 0.00 C ATOM 0 H LEU A 17 -1.902 7.260 4.438 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.908 5.246 3.963 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.868 5.566 6.953 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.379 4.008 6.319 1.00 0.00 H new ATOM 0 HG LEU A 17 1.199 5.216 4.731 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.728 7.580 5.258 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.029 7.401 4.759 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.436 7.597 6.481 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.869 5.733 6.492 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.576 5.748 7.714 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.985 4.235 6.870 1.00 0.00 H new ATOM 237 N THR A 18 -3.291 3.993 3.894 1.00 0.00 N ATOM 238 CA THR A 18 -4.274 2.876 3.827 1.00 0.00 C ATOM 239 C THR A 18 -3.633 1.675 3.127 1.00 0.00 C ATOM 240 O THR A 18 -4.307 0.747 2.726 1.00 0.00 O ATOM 241 CB THR A 18 -5.506 3.327 3.039 1.00 0.00 C ATOM 242 OG1 THR A 18 -6.501 2.314 3.098 1.00 0.00 O ATOM 243 CG2 THR A 18 -5.119 3.582 1.582 1.00 0.00 C ATOM 0 H THR A 18 -3.342 4.663 3.127 1.00 0.00 H new ATOM 0 HA THR A 18 -4.572 2.593 4.837 1.00 0.00 H new ATOM 0 HB THR A 18 -5.898 4.247 3.473 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.093 1.443 2.909 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.998 3.903 1.023 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.357 4.360 1.539 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.726 2.665 1.144 1.00 0.00 H new ATOM 251 N GLY A 19 -2.337 1.685 2.978 1.00 0.00 N ATOM 252 CA GLY A 19 -1.655 0.543 2.306 1.00 0.00 C ATOM 253 C GLY A 19 -1.034 -0.375 3.360 1.00 0.00 C ATOM 254 O GLY A 19 -1.020 -0.065 4.535 1.00 0.00 O ATOM 0 H GLY A 19 -1.721 2.434 3.292 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.369 -0.014 1.699 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.883 0.913 1.631 1.00 0.00 H new ATOM 258 N THR A 20 -0.521 -1.502 2.952 1.00 0.00 N ATOM 259 CA THR A 20 0.099 -2.438 3.932 1.00 0.00 C ATOM 260 C THR A 20 1.222 -3.221 3.249 1.00 0.00 C ATOM 261 O THR A 20 0.989 -3.997 2.343 1.00 0.00 O ATOM 262 CB THR A 20 -0.962 -3.411 4.449 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.230 -2.769 4.452 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.606 -3.847 5.871 1.00 0.00 C ATOM 0 H THR A 20 -0.504 -1.816 1.982 1.00 0.00 H new ATOM 0 HA THR A 20 0.509 -1.871 4.768 1.00 0.00 H new ATOM 0 HB THR A 20 -0.999 -4.287 3.801 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.939 -3.445 4.491 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.362 -4.540 6.239 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.367 -4.339 5.868 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.568 -2.973 6.521 1.00 0.00 H new ATOM 272 N VAL A 21 2.438 -3.024 3.677 1.00 0.00 N ATOM 273 CA VAL A 21 3.576 -3.757 3.052 1.00 0.00 C ATOM 274 C VAL A 21 3.633 -5.181 3.611 1.00 0.00 C ATOM 275 O VAL A 21 3.981 -5.394 4.756 1.00 0.00 O ATOM 276 CB VAL A 21 4.884 -3.032 3.368 1.00 0.00 C ATOM 277 CG1 VAL A 21 6.069 -3.922 2.990 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.950 -1.730 2.565 1.00 0.00 C ATOM 0 H VAL A 21 2.694 -2.388 4.432 1.00 0.00 H new ATOM 0 HA VAL A 21 3.435 -3.796 1.972 1.00 0.00 H new ATOM 0 HB VAL A 21 4.925 -2.808 4.434 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.000 -3.403 3.216 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.023 -4.850 3.560 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.029 -4.148 1.924 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.882 -1.211 2.789 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.908 -1.957 1.500 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.107 -1.094 2.834 1.00 0.00 H new ATOM 288 N ASP A 22 3.295 -6.156 2.813 1.00 0.00 N ATOM 289 CA ASP A 22 3.330 -7.563 3.300 1.00 0.00 C ATOM 290 C ASP A 22 4.379 -8.350 2.510 1.00 0.00 C ATOM 291 O ASP A 22 4.329 -8.426 1.299 1.00 0.00 O ATOM 292 CB ASP A 22 1.957 -8.207 3.103 1.00 0.00 C ATOM 293 CG ASP A 22 1.766 -9.329 4.125 1.00 0.00 C ATOM 294 OD1 ASP A 22 2.758 -9.769 4.682 1.00 0.00 O ATOM 295 OD2 ASP A 22 0.633 -9.729 4.332 1.00 0.00 O ATOM 0 H ASP A 22 2.996 -6.039 1.845 1.00 0.00 H new ATOM 0 HA ASP A 22 3.587 -7.573 4.359 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.173 -7.459 3.219 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.872 -8.604 2.091 1.00 0.00 H new ATOM 300 N LEU A 23 5.329 -8.935 3.187 1.00 0.00 N ATOM 301 CA LEU A 23 6.379 -9.716 2.474 1.00 0.00 C ATOM 302 C LEU A 23 5.741 -10.933 1.803 1.00 0.00 C ATOM 303 O LEU A 23 5.035 -11.700 2.427 1.00 0.00 O ATOM 304 CB LEU A 23 7.436 -10.182 3.478 1.00 0.00 C ATOM 305 CG LEU A 23 8.640 -9.239 3.427 1.00 0.00 C ATOM 306 CD1 LEU A 23 8.423 -8.080 4.401 1.00 0.00 C ATOM 307 CD2 LEU A 23 9.904 -10.005 3.822 1.00 0.00 C ATOM 0 H LEU A 23 5.423 -8.906 4.202 1.00 0.00 H new ATOM 0 HA LEU A 23 6.849 -9.088 1.716 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.016 -10.198 4.484 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.748 -11.200 3.247 1.00 0.00 H new ATOM 0 HG LEU A 23 8.752 -8.848 2.416 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.281 -7.409 4.364 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.522 -7.534 4.121 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.311 -8.471 5.412 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.762 -9.334 3.786 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.791 -10.396 4.833 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.060 -10.831 3.129 1.00 0.00 H new ATOM 319 N GLY A 24 5.983 -11.118 0.534 1.00 0.00 N ATOM 320 CA GLY A 24 5.389 -12.286 -0.176 1.00 0.00 C ATOM 321 C GLY A 24 4.019 -11.901 -0.738 1.00 0.00 C ATOM 322 O GLY A 24 3.071 -12.657 -0.659 1.00 0.00 O ATOM 0 H GLY A 24 6.566 -10.511 -0.042 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.047 -12.607 -0.983 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.289 -13.128 0.508 1.00 0.00 H new ATOM 326 N SER A 25 3.907 -10.731 -1.305 1.00 0.00 N ATOM 327 CA SER A 25 2.599 -10.299 -1.870 1.00 0.00 C ATOM 328 C SER A 25 1.517 -10.408 -0.794 1.00 0.00 C ATOM 329 O SER A 25 1.729 -10.978 0.259 1.00 0.00 O ATOM 330 CB SER A 25 2.232 -11.197 -3.052 1.00 0.00 C ATOM 331 OG SER A 25 0.819 -11.225 -3.201 1.00 0.00 O ATOM 0 H SER A 25 4.666 -10.056 -1.401 1.00 0.00 H new ATOM 0 HA SER A 25 2.674 -9.265 -2.208 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.698 -10.825 -3.964 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.612 -12.206 -2.889 1.00 0.00 H new ATOM 0 HG SER A 25 0.581 -11.799 -3.959 1.00 0.00 H new ATOM 337 N CYS A 26 0.357 -9.865 -1.048 1.00 0.00 N ATOM 338 CA CYS A 26 -0.736 -9.937 -0.037 1.00 0.00 C ATOM 339 C CYS A 26 -1.581 -11.188 -0.289 1.00 0.00 C ATOM 340 O CYS A 26 -1.512 -11.795 -1.339 1.00 0.00 O ATOM 341 CB CYS A 26 -1.621 -8.694 -0.151 1.00 0.00 C ATOM 342 SG CYS A 26 -2.120 -8.460 -1.877 1.00 0.00 S ATOM 0 H CYS A 26 0.119 -9.375 -1.911 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.303 -9.984 0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.502 -8.803 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.081 -7.817 0.204 1.00 0.00 H new ATOM 347 N ASN A 27 -2.377 -11.579 0.668 1.00 0.00 N ATOM 348 CA ASN A 27 -3.225 -12.791 0.485 1.00 0.00 C ATOM 349 C ASN A 27 -4.511 -12.408 -0.251 1.00 0.00 C ATOM 350 O ASN A 27 -4.781 -11.247 -0.484 1.00 0.00 O ATOM 351 CB ASN A 27 -3.575 -13.380 1.852 1.00 0.00 C ATOM 352 CG ASN A 27 -4.043 -14.827 1.682 1.00 0.00 C ATOM 353 OD1 ASN A 27 -5.070 -15.211 2.204 1.00 0.00 O ATOM 354 ND2 ASN A 27 -3.327 -15.651 0.967 1.00 0.00 N ATOM 0 H ASN A 27 -2.477 -11.112 1.569 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.679 -13.531 -0.100 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.706 -13.343 2.509 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.358 -12.787 2.325 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.630 -16.617 0.847 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.464 -15.329 0.528 1.00 0.00 H new ATOM 361 N ALA A 28 -5.307 -13.376 -0.616 1.00 0.00 N ATOM 362 CA ALA A 28 -6.575 -13.067 -1.335 1.00 0.00 C ATOM 363 C ALA A 28 -7.386 -12.054 -0.526 1.00 0.00 C ATOM 364 O ALA A 28 -7.201 -11.906 0.666 1.00 0.00 O ATOM 365 CB ALA A 28 -7.389 -14.350 -1.509 1.00 0.00 C ATOM 0 H ALA A 28 -5.134 -14.367 -0.447 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.344 -12.648 -2.315 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.317 -14.124 -2.035 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.811 -15.072 -2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.620 -14.770 -0.530 1.00 0.00 H new ATOM 371 N GLY A 29 -8.284 -11.353 -1.163 1.00 0.00 N ATOM 372 CA GLY A 29 -9.105 -10.350 -0.429 1.00 0.00 C ATOM 373 C GLY A 29 -8.376 -9.006 -0.411 1.00 0.00 C ATOM 374 O GLY A 29 -8.914 -8.002 0.013 1.00 0.00 O ATOM 0 H GLY A 29 -8.484 -11.432 -2.160 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.078 -10.241 -0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.287 -10.690 0.590 1.00 0.00 H new ATOM 378 N TRP A 30 -7.153 -8.976 -0.865 1.00 0.00 N ATOM 379 CA TRP A 30 -6.392 -7.694 -0.873 1.00 0.00 C ATOM 380 C TRP A 30 -6.305 -7.162 -2.305 1.00 0.00 C ATOM 381 O TRP A 30 -6.315 -7.915 -3.258 1.00 0.00 O ATOM 382 CB TRP A 30 -4.982 -7.935 -0.331 1.00 0.00 C ATOM 383 CG TRP A 30 -5.024 -7.999 1.161 1.00 0.00 C ATOM 384 CD1 TRP A 30 -5.604 -8.987 1.881 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.476 -7.056 2.127 1.00 0.00 C ATOM 386 NE1 TRP A 30 -5.446 -8.710 3.227 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.758 -7.531 3.430 1.00 0.00 C ATOM 388 CE3 TRP A 30 -3.769 -5.847 2.002 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -4.353 -6.831 4.568 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -3.359 -5.139 3.143 1.00 0.00 C ATOM 391 CH2 TRP A 30 -3.651 -5.631 4.424 1.00 0.00 C ATOM 0 H TRP A 30 -6.648 -9.783 -1.231 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.902 -6.964 -0.245 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.580 -8.865 -0.734 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.316 -7.134 -0.652 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -6.108 -9.850 1.472 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.796 -9.305 3.978 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.539 -5.460 1.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.580 -7.214 5.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.816 -4.212 3.034 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.333 -5.083 5.299 1.00 0.00 H new ATOM 402 N GLU A 31 -6.219 -5.869 -2.462 1.00 0.00 N ATOM 403 CA GLU A 31 -6.130 -5.292 -3.833 1.00 0.00 C ATOM 404 C GLU A 31 -4.762 -4.634 -4.020 1.00 0.00 C ATOM 405 O GLU A 31 -4.525 -3.532 -3.567 1.00 0.00 O ATOM 406 CB GLU A 31 -7.230 -4.243 -4.017 1.00 0.00 C ATOM 407 CG GLU A 31 -8.599 -4.905 -3.858 1.00 0.00 C ATOM 408 CD GLU A 31 -9.163 -5.252 -5.237 1.00 0.00 C ATOM 409 OE1 GLU A 31 -9.473 -4.334 -5.976 1.00 0.00 O ATOM 410 OE2 GLU A 31 -9.275 -6.432 -5.529 1.00 0.00 O ATOM 0 H GLU A 31 -6.207 -5.189 -1.702 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.257 -6.085 -4.571 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.113 -3.445 -3.283 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.148 -3.784 -5.002 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.510 -5.807 -3.253 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.280 -4.235 -3.333 1.00 0.00 H new ATOM 417 N LYS A 32 -3.858 -5.302 -4.684 1.00 0.00 N ATOM 418 CA LYS A 32 -2.505 -4.714 -4.898 1.00 0.00 C ATOM 419 C LYS A 32 -2.645 -3.246 -5.302 1.00 0.00 C ATOM 420 O LYS A 32 -3.416 -2.902 -6.177 1.00 0.00 O ATOM 421 CB LYS A 32 -1.784 -5.483 -6.007 1.00 0.00 C ATOM 422 CG LYS A 32 -0.271 -5.369 -5.807 1.00 0.00 C ATOM 423 CD LYS A 32 0.398 -6.684 -6.208 1.00 0.00 C ATOM 424 CE LYS A 32 0.673 -6.680 -7.713 1.00 0.00 C ATOM 425 NZ LYS A 32 -0.434 -7.381 -8.422 1.00 0.00 N ATOM 0 H LYS A 32 -3.998 -6.228 -5.087 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.929 -4.783 -3.975 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.085 -6.530 -5.993 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.064 -5.084 -6.982 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.125 -4.550 -6.407 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.048 -5.138 -4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.330 -6.812 -5.658 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.244 -7.525 -5.947 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.760 -5.656 -8.075 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.622 -7.173 -7.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.239 -7.393 -9.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.507 -8.357 -8.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.329 -6.882 -8.247 1.00 0.00 H new ATOM 439 N CYS A 33 -1.905 -2.375 -4.672 1.00 0.00 N ATOM 440 CA CYS A 33 -1.995 -0.929 -5.020 1.00 0.00 C ATOM 441 C CYS A 33 -0.746 -0.516 -5.800 1.00 0.00 C ATOM 442 O CYS A 33 -0.726 0.501 -6.466 1.00 0.00 O ATOM 443 CB CYS A 33 -2.091 -0.100 -3.738 1.00 0.00 C ATOM 444 SG CYS A 33 -3.637 0.842 -3.742 1.00 0.00 S ATOM 0 H CYS A 33 -1.242 -2.603 -3.931 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.881 -0.757 -5.631 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.053 -0.753 -2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.240 0.577 -3.666 1.00 0.00 H new ATOM 449 N ALA A 34 0.297 -1.296 -5.723 1.00 0.00 N ATOM 450 CA ALA A 34 1.544 -0.947 -6.459 1.00 0.00 C ATOM 451 C ALA A 34 2.156 -2.216 -7.055 1.00 0.00 C ATOM 452 O ALA A 34 2.413 -3.178 -6.359 1.00 0.00 O ATOM 453 CB ALA A 34 2.544 -0.308 -5.493 1.00 0.00 C ATOM 0 H ALA A 34 0.339 -2.160 -5.182 1.00 0.00 H new ATOM 0 HA ALA A 34 1.309 -0.245 -7.259 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.457 -0.052 -6.031 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.110 0.596 -5.065 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.779 -1.011 -4.694 1.00 0.00 H new ATOM 459 N SER A 35 2.395 -2.227 -8.338 1.00 0.00 N ATOM 460 CA SER A 35 2.995 -3.435 -8.970 1.00 0.00 C ATOM 461 C SER A 35 4.150 -3.934 -8.099 1.00 0.00 C ATOM 462 O SER A 35 4.482 -5.102 -8.099 1.00 0.00 O ATOM 463 CB SER A 35 3.520 -3.078 -10.361 1.00 0.00 C ATOM 464 OG SER A 35 3.464 -4.228 -11.194 1.00 0.00 O ATOM 0 H SER A 35 2.201 -1.454 -8.974 1.00 0.00 H new ATOM 0 HA SER A 35 2.240 -4.215 -9.061 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.924 -2.274 -10.792 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.545 -2.714 -10.293 1.00 0.00 H new ATOM 0 HG SER A 35 3.799 -4.002 -12.087 1.00 0.00 H new ATOM 470 N TYR A 36 4.760 -3.053 -7.355 1.00 0.00 N ATOM 471 CA TYR A 36 5.890 -3.467 -6.479 1.00 0.00 C ATOM 472 C TYR A 36 5.943 -2.547 -5.256 1.00 0.00 C ATOM 473 O TYR A 36 4.926 -2.104 -4.759 1.00 0.00 O ATOM 474 CB TYR A 36 7.203 -3.366 -7.258 1.00 0.00 C ATOM 475 CG TYR A 36 8.191 -4.369 -6.710 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.793 -5.692 -6.486 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.504 -3.975 -6.426 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.708 -6.622 -5.977 1.00 0.00 C ATOM 479 CE2 TYR A 36 10.419 -4.904 -5.918 1.00 0.00 C ATOM 480 CZ TYR A 36 10.021 -6.228 -5.694 1.00 0.00 C ATOM 481 OH TYR A 36 10.924 -7.144 -5.193 1.00 0.00 O ATOM 0 H TYR A 36 4.523 -2.062 -7.317 1.00 0.00 H new ATOM 0 HA TYR A 36 5.744 -4.497 -6.153 1.00 0.00 H new ATOM 0 HB2 TYR A 36 7.026 -3.555 -8.317 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.609 -2.358 -7.178 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.780 -5.996 -6.706 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.811 -2.954 -6.599 1.00 0.00 H new ATOM 0 HE1 TYR A 36 8.401 -7.643 -5.803 1.00 0.00 H new ATOM 0 HE2 TYR A 36 11.432 -4.600 -5.699 1.00 0.00 H new ATOM 0 HH TYR A 36 11.790 -6.707 -5.053 1.00 0.00 H new ATOM 491 N TYR A 37 7.117 -2.255 -4.765 1.00 0.00 N ATOM 492 CA TYR A 37 7.226 -1.366 -3.575 1.00 0.00 C ATOM 493 C TYR A 37 8.702 -1.165 -3.229 1.00 0.00 C ATOM 494 O TYR A 37 9.356 -0.283 -3.745 1.00 0.00 O ATOM 495 CB TYR A 37 6.501 -2.011 -2.392 1.00 0.00 C ATOM 496 CG TYR A 37 6.743 -1.198 -1.145 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.609 0.195 -1.178 1.00 0.00 C ATOM 498 CD2 TYR A 37 7.102 -1.838 0.047 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.831 0.947 -0.020 1.00 0.00 C ATOM 500 CE2 TYR A 37 7.325 -1.086 1.206 1.00 0.00 C ATOM 501 CZ TYR A 37 7.190 0.307 1.173 1.00 0.00 C ATOM 502 OH TYR A 37 7.409 1.049 2.315 1.00 0.00 O ATOM 0 H TYR A 37 8.004 -2.594 -5.137 1.00 0.00 H new ATOM 0 HA TYR A 37 6.771 -0.400 -3.793 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.432 -2.072 -2.597 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.856 -3.031 -2.248 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.334 0.689 -2.098 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.207 -2.913 0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.726 2.022 -0.046 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.601 -1.580 2.126 1.00 0.00 H new ATOM 0 HH TYR A 37 7.649 0.450 3.053 1.00 0.00 H new ATOM 512 N THR A 38 9.235 -1.983 -2.362 1.00 0.00 N ATOM 513 CA THR A 38 10.670 -1.842 -1.992 1.00 0.00 C ATOM 514 C THR A 38 11.465 -2.979 -2.634 1.00 0.00 C ATOM 515 O THR A 38 10.916 -3.827 -3.310 1.00 0.00 O ATOM 516 CB THR A 38 10.815 -1.907 -0.470 1.00 0.00 C ATOM 517 OG1 THR A 38 12.186 -1.777 -0.120 1.00 0.00 O ATOM 518 CG2 THR A 38 10.281 -3.245 0.041 1.00 0.00 C ATOM 0 H THR A 38 8.738 -2.742 -1.895 1.00 0.00 H new ATOM 0 HA THR A 38 11.050 -0.884 -2.347 1.00 0.00 H new ATOM 0 HB THR A 38 10.245 -1.096 -0.017 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.280 -1.817 0.855 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.386 -3.288 1.125 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.229 -3.343 -0.226 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.847 -4.059 -0.411 1.00 0.00 H new ATOM 526 N ILE A 39 12.754 -3.006 -2.435 1.00 0.00 N ATOM 527 CA ILE A 39 13.576 -4.088 -3.043 1.00 0.00 C ATOM 528 C ILE A 39 13.366 -5.394 -2.271 1.00 0.00 C ATOM 529 O ILE A 39 13.791 -6.449 -2.698 1.00 0.00 O ATOM 530 CB ILE A 39 15.054 -3.697 -2.988 1.00 0.00 C ATOM 531 CG1 ILE A 39 15.326 -2.589 -4.008 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.916 -4.916 -3.317 1.00 0.00 C ATOM 533 CD1 ILE A 39 15.787 -1.326 -3.279 1.00 0.00 C ATOM 0 H ILE A 39 13.272 -2.326 -1.878 1.00 0.00 H new ATOM 0 HA ILE A 39 13.273 -4.230 -4.080 1.00 0.00 H new ATOM 0 HB ILE A 39 15.299 -3.339 -1.988 1.00 0.00 H new ATOM 0 HG12 ILE A 39 16.089 -2.912 -4.716 1.00 0.00 H new ATOM 0 HG13 ILE A 39 14.424 -2.381 -4.584 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.969 -4.638 -3.278 1.00 0.00 H new ATOM 0 HG22 ILE A 39 15.722 -5.706 -2.591 1.00 0.00 H new ATOM 0 HG23 ILE A 39 15.672 -5.275 -4.317 1.00 0.00 H new ATOM 0 HD11 ILE A 39 15.981 -0.537 -4.005 1.00 0.00 H new ATOM 0 HD12 ILE A 39 15.009 -1.000 -2.588 1.00 0.00 H new ATOM 0 HD13 ILE A 39 16.700 -1.540 -2.723 1.00 0.00 H new ATOM 545 N ILE A 40 12.722 -5.335 -1.140 1.00 0.00 N ATOM 546 CA ILE A 40 12.500 -6.581 -0.351 1.00 0.00 C ATOM 547 C ILE A 40 11.080 -6.592 0.217 1.00 0.00 C ATOM 548 O ILE A 40 10.841 -7.089 1.299 1.00 0.00 O ATOM 549 CB ILE A 40 13.508 -6.640 0.798 1.00 0.00 C ATOM 550 CG1 ILE A 40 13.420 -8.006 1.482 1.00 0.00 C ATOM 551 CG2 ILE A 40 13.190 -5.542 1.814 1.00 0.00 C ATOM 552 CD1 ILE A 40 14.803 -8.659 1.498 1.00 0.00 C ATOM 0 H ILE A 40 12.341 -4.483 -0.728 1.00 0.00 H new ATOM 0 HA ILE A 40 12.632 -7.446 -1.001 1.00 0.00 H new ATOM 0 HB ILE A 40 14.514 -6.492 0.406 1.00 0.00 H new ATOM 0 HG12 ILE A 40 13.049 -7.891 2.500 1.00 0.00 H new ATOM 0 HG13 ILE A 40 12.711 -8.644 0.954 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.909 -5.585 2.633 1.00 0.00 H new ATOM 0 HG22 ILE A 40 13.251 -4.568 1.328 1.00 0.00 H new ATOM 0 HG23 ILE A 40 12.184 -5.690 2.206 1.00 0.00 H new ATOM 0 HD11 ILE A 40 14.740 -9.632 1.985 1.00 0.00 H new ATOM 0 HD12 ILE A 40 15.157 -8.788 0.475 1.00 0.00 H new ATOM 0 HD13 ILE A 40 15.499 -8.023 2.045 1.00 0.00 H new ATOM 564 N ALA A 41 10.131 -6.053 -0.499 1.00 0.00 N ATOM 565 CA ALA A 41 8.732 -6.046 0.015 1.00 0.00 C ATOM 566 C ALA A 41 7.783 -5.489 -1.048 1.00 0.00 C ATOM 567 O ALA A 41 8.201 -4.897 -2.023 1.00 0.00 O ATOM 568 CB ALA A 41 8.655 -5.174 1.270 1.00 0.00 C ATOM 0 H ALA A 41 10.263 -5.619 -1.413 1.00 0.00 H new ATOM 0 HA ALA A 41 8.437 -7.067 0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.632 -5.168 1.647 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.321 -5.576 2.034 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.957 -4.156 1.025 1.00 0.00 H new ATOM 574 N ASP A 42 6.504 -5.672 -0.859 1.00 0.00 N ATOM 575 CA ASP A 42 5.514 -5.155 -1.846 1.00 0.00 C ATOM 576 C ASP A 42 4.547 -4.209 -1.136 1.00 0.00 C ATOM 577 O ASP A 42 4.771 -3.807 -0.012 1.00 0.00 O ATOM 578 CB ASP A 42 4.735 -6.327 -2.449 1.00 0.00 C ATOM 579 CG ASP A 42 5.478 -6.857 -3.676 1.00 0.00 C ATOM 580 OD1 ASP A 42 6.217 -6.090 -4.273 1.00 0.00 O ATOM 581 OD2 ASP A 42 5.296 -8.018 -4.000 1.00 0.00 O ATOM 0 H ASP A 42 6.101 -6.160 -0.059 1.00 0.00 H new ATOM 0 HA ASP A 42 6.032 -4.620 -2.642 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.620 -7.120 -1.710 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.732 -6.005 -2.729 1.00 0.00 H new ATOM 586 N CYS A 43 3.472 -3.846 -1.781 1.00 0.00 N ATOM 587 CA CYS A 43 2.498 -2.924 -1.136 1.00 0.00 C ATOM 588 C CYS A 43 1.082 -3.277 -1.593 1.00 0.00 C ATOM 589 O CYS A 43 0.698 -3.022 -2.717 1.00 0.00 O ATOM 590 CB CYS A 43 2.826 -1.485 -1.535 1.00 0.00 C ATOM 591 SG CYS A 43 3.923 -0.751 -0.292 1.00 0.00 S ATOM 0 H CYS A 43 3.228 -4.148 -2.724 1.00 0.00 H new ATOM 0 HA CYS A 43 2.560 -3.023 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.305 -1.467 -2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.909 -0.901 -1.618 1.00 0.00 H new ATOM 596 N CYS A 44 0.302 -3.866 -0.728 1.00 0.00 N ATOM 597 CA CYS A 44 -1.089 -4.241 -1.109 1.00 0.00 C ATOM 598 C CYS A 44 -2.083 -3.411 -0.291 1.00 0.00 C ATOM 599 O CYS A 44 -1.768 -2.920 0.774 1.00 0.00 O ATOM 600 CB CYS A 44 -1.311 -5.726 -0.821 1.00 0.00 C ATOM 601 SG CYS A 44 -1.385 -6.642 -2.384 1.00 0.00 S ATOM 0 H CYS A 44 0.569 -4.104 0.227 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.240 -4.048 -2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.503 -6.111 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.237 -5.864 -0.262 1.00 0.00 H new ATOM 606 N ARG A 45 -3.282 -3.252 -0.782 1.00 0.00 N ATOM 607 CA ARG A 45 -4.293 -2.457 -0.030 1.00 0.00 C ATOM 608 C ARG A 45 -5.543 -3.308 0.198 1.00 0.00 C ATOM 609 O ARG A 45 -6.385 -3.437 -0.669 1.00 0.00 O ATOM 610 CB ARG A 45 -4.665 -1.210 -0.835 1.00 0.00 C ATOM 611 CG ARG A 45 -5.213 -0.139 0.109 1.00 0.00 C ATOM 612 CD ARG A 45 -6.519 0.422 -0.457 1.00 0.00 C ATOM 613 NE ARG A 45 -6.337 1.865 -0.782 1.00 0.00 N ATOM 614 CZ ARG A 45 -7.180 2.466 -1.575 1.00 0.00 C ATOM 615 NH1 ARG A 45 -7.194 2.182 -2.849 1.00 0.00 N ATOM 616 NH2 ARG A 45 -8.010 3.351 -1.095 1.00 0.00 N ATOM 0 H ARG A 45 -3.604 -3.638 -1.670 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.877 -2.157 0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.790 -0.831 -1.364 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.410 -1.460 -1.590 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.386 -0.565 1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.483 0.662 0.230 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.808 -0.130 -1.351 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.325 0.300 0.267 1.00 0.00 H new ATOM 0 HE ARG A 45 -5.553 2.383 -0.384 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.546 1.490 -3.224 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.853 2.652 -3.469 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -7.999 3.573 -0.099 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.669 3.821 -1.715 1.00 0.00 H new ATOM 630 N LYS A 46 -5.672 -3.892 1.358 1.00 0.00 N ATOM 631 CA LYS A 46 -6.869 -4.734 1.640 1.00 0.00 C ATOM 632 C LYS A 46 -8.127 -4.011 1.156 1.00 0.00 C ATOM 633 O LYS A 46 -8.678 -3.176 1.846 1.00 0.00 O ATOM 634 CB LYS A 46 -6.972 -4.987 3.145 1.00 0.00 C ATOM 635 CG LYS A 46 -6.810 -3.665 3.898 1.00 0.00 C ATOM 636 CD LYS A 46 -6.437 -3.948 5.354 1.00 0.00 C ATOM 637 CE LYS A 46 -7.673 -4.439 6.112 1.00 0.00 C ATOM 638 NZ LYS A 46 -7.754 -5.924 6.019 1.00 0.00 N ATOM 0 H LYS A 46 -5.000 -3.822 2.122 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.774 -5.686 1.118 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.935 -5.438 3.383 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -6.203 -5.693 3.459 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -6.038 -3.058 3.425 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -7.737 -3.093 3.854 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.648 -4.699 5.399 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.045 -3.045 5.822 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.618 -4.132 7.156 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.573 -3.988 5.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.585 -6.192 5.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.893 -6.291 5.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.841 -6.327 6.974 1.00 0.00 H new ATOM 652 N LYS A 47 -8.586 -4.324 -0.024 1.00 0.00 N ATOM 653 CA LYS A 47 -9.808 -3.654 -0.550 1.00 0.00 C ATOM 654 C LYS A 47 -9.625 -2.136 -0.487 1.00 0.00 C ATOM 655 O LYS A 47 -8.675 -1.639 0.084 1.00 0.00 O ATOM 656 CB LYS A 47 -11.016 -4.057 0.299 1.00 0.00 C ATOM 657 CG LYS A 47 -10.938 -5.551 0.620 1.00 0.00 C ATOM 658 CD LYS A 47 -11.344 -6.361 -0.613 1.00 0.00 C ATOM 659 CE LYS A 47 -12.833 -6.702 -0.533 1.00 0.00 C ATOM 660 NZ LYS A 47 -12.994 -8.159 -0.264 1.00 0.00 N ATOM 0 H LYS A 47 -8.168 -5.015 -0.647 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.972 -3.958 -1.584 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -11.036 -3.476 1.221 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -11.940 -3.837 -0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -9.925 -5.816 0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -11.595 -5.789 1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -11.139 -5.791 -1.519 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -10.753 -7.275 -0.671 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -13.308 -6.121 0.257 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -13.329 -6.436 -1.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -14.006 -8.392 -0.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -12.554 -8.705 -1.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -12.534 -8.398 0.638 1.00 0.00 H new ATOM 674 N LYS A 48 -10.527 -1.396 -1.072 1.00 0.00 N ATOM 675 CA LYS A 48 -10.403 0.089 -1.045 1.00 0.00 C ATOM 676 C LYS A 48 -10.835 0.613 0.325 1.00 0.00 C ATOM 677 O LYS A 48 -10.926 -0.137 1.279 1.00 0.00 O ATOM 678 CB LYS A 48 -11.298 0.695 -2.128 1.00 0.00 C ATOM 679 CG LYS A 48 -12.749 0.271 -1.887 1.00 0.00 C ATOM 680 CD LYS A 48 -13.348 -0.265 -3.189 1.00 0.00 C ATOM 681 CE LYS A 48 -13.802 -1.711 -2.985 1.00 0.00 C ATOM 682 NZ LYS A 48 -15.221 -1.851 -3.422 1.00 0.00 N ATOM 0 H LYS A 48 -11.343 -1.755 -1.567 1.00 0.00 H new ATOM 0 HA LYS A 48 -9.366 0.370 -1.230 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -11.218 1.782 -2.114 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.970 0.364 -3.113 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -12.791 -0.495 -1.113 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -13.332 1.119 -1.528 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -14.193 0.353 -3.494 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -12.610 -0.214 -3.989 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -13.166 -2.387 -3.556 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -13.704 -1.990 -1.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -15.531 -2.834 -3.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -15.822 -1.216 -2.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -15.301 -1.601 -4.428 1.00 0.00 H new