USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 hydrogens (12 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 NoAdj-H: A 37 TPO H2 : A 37 TPO N : A 36 THR C :(H bumps) USER MOD NoAdj-H: A 46 TPO H2 : A 46 TPO N : A 45 THR C :(H bumps) USER MOD Set 1.1: A 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 29 GLN : amide:sc= 0.602 K(o=0.6,f=-6!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc=-0.00202 X(o=-0.002,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 102:sc= 0.725 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.377 USER MOD Single : A 50 THR OG1 : rot 105:sc= 0.78 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 0.441 -0.943 -0.745 1.00 0.00 N ATOM 2 CA PRO A 18 1.766 -0.766 -0.164 1.00 0.00 C ATOM 3 C PRO A 18 2.186 0.699 -0.185 1.00 0.00 C ATOM 4 O PRO A 18 1.737 1.471 -1.033 1.00 0.00 O ATOM 5 CB PRO A 18 2.676 -1.639 -1.033 1.00 0.00 C ATOM 6 CG PRO A 18 2.018 -1.643 -2.371 1.00 0.00 C ATOM 7 CD PRO A 18 0.539 -1.619 -2.088 1.00 0.00 C ATOM 0 HA PRO A 18 1.808 -1.055 0.886 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.685 -1.230 -1.088 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.762 -2.648 -0.630 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.320 -0.777 -2.960 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.295 -2.529 -2.942 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.006 -1.068 -2.854 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.120 -2.625 -2.061 1.00 0.00 H new ATOM 17 N THR A 19 3.047 1.076 0.753 1.00 0.00 N ATOM 18 CA THR A 19 3.519 2.452 0.852 1.00 0.00 C ATOM 19 C THR A 19 5.035 2.525 0.723 1.00 0.00 C ATOM 20 O THR A 19 5.758 1.720 1.311 1.00 0.00 O ATOM 21 CB THR A 19 3.096 3.100 2.184 1.00 0.00 C ATOM 22 OG1 THR A 19 1.667 3.088 2.291 1.00 0.00 O ATOM 23 CG2 THR A 19 3.595 4.535 2.261 1.00 0.00 C ATOM 0 H THR A 19 3.433 0.447 1.457 1.00 0.00 H new ATOM 0 HA THR A 19 3.060 3.001 0.029 1.00 0.00 H new ATOM 0 HB THR A 19 3.533 2.530 3.004 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.399 3.499 3.139 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.287 4.977 3.209 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.683 4.546 2.192 1.00 0.00 H new ATOM 0 HG23 THR A 19 3.173 5.112 1.438 1.00 0.00 H new ATOM 31 N ARG A 20 5.511 3.495 -0.050 1.00 0.00 N ATOM 32 CA ARG A 20 6.943 3.677 -0.257 1.00 0.00 C ATOM 33 C ARG A 20 7.355 5.124 -0.018 1.00 0.00 C ATOM 34 O ARG A 20 6.523 6.030 -0.056 1.00 0.00 O ATOM 35 CB ARG A 20 7.391 3.189 -1.628 1.00 0.00 C ATOM 36 CG ARG A 20 7.145 1.712 -1.893 1.00 0.00 C ATOM 37 CD ARG A 20 8.000 0.797 -1.094 1.00 0.00 C ATOM 38 NE ARG A 20 7.804 -0.615 -1.382 1.00 0.00 N ATOM 39 CZ ARG A 20 6.912 -1.407 -0.756 1.00 0.00 C ATOM 40 NH1 ARG A 20 6.160 -0.943 0.218 1.00 0.00 N ATOM 41 NH2 ARG A 20 6.829 -2.672 -1.129 1.00 0.00 N ATOM 0 H ARG A 20 4.925 4.168 -0.544 1.00 0.00 H new ATOM 0 HA ARG A 20 7.455 3.058 0.480 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.875 3.771 -2.391 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.456 3.391 -1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.099 1.487 -1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.310 1.512 -2.952 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.045 1.049 -1.271 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.805 0.970 -0.036 1.00 0.00 H new ATOM 0 HE ARG A 20 8.383 -1.035 -2.109 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.247 0.030 0.510 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.490 -1.556 0.681 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.431 -3.025 -1.873 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.163 -3.295 -0.673 1.00 0.00 H new ATOM 55 N THR A 21 8.644 5.334 0.227 1.00 0.00 N ATOM 56 CA THR A 21 9.170 6.672 0.468 1.00 0.00 C ATOM 57 C THR A 21 10.334 6.982 -0.465 1.00 0.00 C ATOM 58 O THR A 21 11.316 6.240 -0.517 1.00 0.00 O ATOM 59 CB THR A 21 9.634 6.845 1.926 1.00 0.00 C ATOM 60 OG1 THR A 21 8.532 6.611 2.812 1.00 0.00 O ATOM 61 CG2 THR A 21 10.173 8.248 2.151 1.00 0.00 C ATOM 0 H THR A 21 9.344 4.593 0.264 1.00 0.00 H new ATOM 0 HA THR A 21 8.355 7.369 0.272 1.00 0.00 H new ATOM 0 HB THR A 21 10.428 6.126 2.127 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.829 6.720 3.740 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.496 8.352 3.187 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.020 8.423 1.487 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.390 8.977 1.940 1.00 0.00 H new ATOM 69 N VAL A 22 10.219 8.081 -1.202 1.00 0.00 N ATOM 70 CA VAL A 22 11.264 8.494 -2.131 1.00 0.00 C ATOM 71 C VAL A 22 11.645 9.954 -1.920 1.00 0.00 C ATOM 72 O VAL A 22 10.779 10.824 -1.827 1.00 0.00 O ATOM 73 CB VAL A 22 10.830 8.293 -3.596 1.00 0.00 C ATOM 74 CG1 VAL A 22 11.904 8.805 -4.544 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.534 6.827 -3.867 1.00 0.00 C ATOM 0 H VAL A 22 9.411 8.703 -1.174 1.00 0.00 H new ATOM 0 HA VAL A 22 12.130 7.864 -1.929 1.00 0.00 H new ATOM 0 HB VAL A 22 9.918 8.865 -3.768 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.581 8.655 -5.574 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.070 9.868 -4.366 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.832 8.259 -4.372 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.229 6.703 -4.906 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.429 6.234 -3.679 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.731 6.491 -3.211 1.00 0.00 H new ATOM 85 N ALA A 23 12.945 10.215 -1.844 1.00 0.00 N ATOM 86 CA ALA A 23 13.445 11.577 -1.697 1.00 0.00 C ATOM 87 C ALA A 23 13.683 12.226 -3.055 1.00 0.00 C ATOM 88 O ALA A 23 14.082 11.560 -4.010 1.00 0.00 O ATOM 89 CB ALA A 23 14.723 11.586 -0.871 1.00 0.00 C ATOM 0 H ALA A 23 13.672 9.501 -1.882 1.00 0.00 H new ATOM 0 HA ALA A 23 12.686 12.160 -1.175 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.084 12.610 -0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.520 11.174 0.117 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.482 10.981 -1.368 1.00 0.00 H new ATOM 95 N ILE A 24 13.432 13.528 -3.134 1.00 0.00 N ATOM 96 CA ILE A 24 13.657 14.279 -4.364 1.00 0.00 C ATOM 97 C ILE A 24 14.703 15.368 -4.162 1.00 0.00 C ATOM 98 O ILE A 24 14.447 16.372 -3.500 1.00 0.00 O ATOM 99 CB ILE A 24 12.356 14.919 -4.882 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.307 13.841 -5.166 1.00 0.00 C ATOM 101 CG2 ILE A 24 12.630 15.742 -6.131 1.00 0.00 C ATOM 102 CD1 ILE A 24 9.935 14.392 -5.479 1.00 0.00 C ATOM 0 H ILE A 24 13.072 14.086 -2.360 1.00 0.00 H new ATOM 0 HA ILE A 24 14.019 13.566 -5.105 1.00 0.00 H new ATOM 0 HB ILE A 24 11.965 15.584 -4.112 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.644 13.232 -6.005 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.235 13.181 -4.302 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.700 16.188 -6.484 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.345 16.531 -5.897 1.00 0.00 H new ATOM 0 HG23 ILE A 24 13.042 15.098 -6.908 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.247 13.568 -5.669 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.576 14.977 -4.632 1.00 0.00 H new ATOM 0 HD13 ILE A 24 9.991 15.029 -6.362 1.00 0.00 H new ATOM 114 N SER A 25 15.884 15.161 -4.736 1.00 0.00 N ATOM 115 CA SER A 25 16.996 16.086 -4.555 1.00 0.00 C ATOM 116 C SER A 25 17.245 16.903 -5.816 1.00 0.00 C ATOM 117 O SER A 25 18.085 17.803 -5.829 1.00 0.00 O ATOM 118 CB SER A 25 18.248 15.327 -4.162 1.00 0.00 C ATOM 119 OG SER A 25 18.693 14.479 -5.185 1.00 0.00 O ATOM 0 H SER A 25 16.095 14.360 -5.331 1.00 0.00 H new ATOM 0 HA SER A 25 16.734 16.778 -3.754 1.00 0.00 H new ATOM 0 HB2 SER A 25 19.037 16.036 -3.910 1.00 0.00 H new ATOM 0 HB3 SER A 25 18.049 14.740 -3.266 1.00 0.00 H new ATOM 0 HG SER A 25 19.502 14.010 -4.892 1.00 0.00 H new ATOM 125 N ASP A 26 16.511 16.583 -6.876 1.00 0.00 N ATOM 126 CA ASP A 26 16.679 17.259 -8.157 1.00 0.00 C ATOM 127 C ASP A 26 15.432 17.122 -9.021 1.00 0.00 C ATOM 128 O ASP A 26 14.587 16.262 -8.775 1.00 0.00 O ATOM 129 CB ASP A 26 17.897 16.703 -8.900 1.00 0.00 C ATOM 130 CG ASP A 26 18.485 17.649 -9.938 1.00 0.00 C ATOM 131 OD1 ASP A 26 17.979 18.737 -10.077 1.00 0.00 O ATOM 132 OD2 ASP A 26 19.526 17.342 -10.470 1.00 0.00 O ATOM 0 H ASP A 26 15.793 15.859 -6.873 1.00 0.00 H new ATOM 0 HA ASP A 26 16.839 18.318 -7.956 1.00 0.00 H new ATOM 0 HB2 ASP A 26 18.670 16.456 -8.172 1.00 0.00 H new ATOM 0 HB3 ASP A 26 17.614 15.773 -9.393 1.00 0.00 H new ATOM 137 N ALA A 27 15.323 17.976 -10.034 1.00 0.00 N ATOM 138 CA ALA A 27 14.197 17.926 -10.959 1.00 0.00 C ATOM 139 C ALA A 27 14.191 16.624 -11.750 1.00 0.00 C ATOM 140 O ALA A 27 13.149 16.186 -12.235 1.00 0.00 O ATOM 141 CB ALA A 27 14.233 19.121 -11.900 1.00 0.00 C ATOM 0 H ALA A 27 16.001 18.711 -10.235 1.00 0.00 H new ATOM 0 HA ALA A 27 13.278 17.967 -10.375 1.00 0.00 H new ATOM 0 HB1 ALA A 27 13.387 19.070 -12.585 1.00 0.00 H new ATOM 0 HB2 ALA A 27 14.176 20.042 -11.320 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.162 19.107 -12.470 1.00 0.00 H new ATOM 147 N ALA A 28 15.363 16.010 -11.877 1.00 0.00 N ATOM 148 CA ALA A 28 15.474 14.694 -12.494 1.00 0.00 C ATOM 149 C ALA A 28 14.699 13.647 -11.702 1.00 0.00 C ATOM 150 O ALA A 28 14.184 12.683 -12.268 1.00 0.00 O ATOM 151 CB ALA A 28 16.936 14.290 -12.621 1.00 0.00 C ATOM 0 H ALA A 28 16.249 16.403 -11.561 1.00 0.00 H new ATOM 0 HA ALA A 28 15.038 14.751 -13.491 1.00 0.00 H new ATOM 0 HB1 ALA A 28 17.002 13.305 -13.083 1.00 0.00 H new ATOM 0 HB2 ALA A 28 17.462 15.017 -13.239 1.00 0.00 H new ATOM 0 HB3 ALA A 28 17.392 14.258 -11.631 1.00 0.00 H new ATOM 157 N GLN A 29 14.620 13.844 -10.390 1.00 0.00 N ATOM 158 CA GLN A 29 13.915 12.913 -9.518 1.00 0.00 C ATOM 159 C GLN A 29 12.469 13.344 -9.305 1.00 0.00 C ATOM 160 O GLN A 29 11.610 12.525 -8.980 1.00 0.00 O ATOM 161 CB GLN A 29 14.625 12.804 -8.166 1.00 0.00 C ATOM 162 CG GLN A 29 16.066 12.328 -8.256 1.00 0.00 C ATOM 163 CD GLN A 29 16.754 12.310 -6.904 1.00 0.00 C ATOM 164 OE1 GLN A 29 16.123 12.528 -5.867 1.00 0.00 O ATOM 165 NE2 GLN A 29 18.057 12.051 -6.909 1.00 0.00 N ATOM 0 H GLN A 29 15.036 14.641 -9.908 1.00 0.00 H new ATOM 0 HA GLN A 29 13.917 11.938 -10.005 1.00 0.00 H new ATOM 0 HB2 GLN A 29 14.606 13.779 -7.678 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.067 12.118 -7.529 1.00 0.00 H new ATOM 0 HG2 GLN A 29 16.089 11.327 -8.686 1.00 0.00 H new ATOM 0 HG3 GLN A 29 16.619 12.978 -8.934 1.00 0.00 H new ATOM 0 HE21 GLN A 29 18.539 11.876 -7.791 1.00 0.00 H new ATOM 0 HE22 GLN A 29 18.576 12.027 -6.031 1.00 0.00 H new ATOM 174 N LEU A 30 12.208 14.633 -9.492 1.00 0.00 N ATOM 175 CA LEU A 30 10.846 15.152 -9.451 1.00 0.00 C ATOM 176 C LEU A 30 9.978 14.507 -10.524 1.00 0.00 C ATOM 177 O LEU A 30 10.257 14.626 -11.717 1.00 0.00 O ATOM 178 CB LEU A 30 10.855 16.677 -9.617 1.00 0.00 C ATOM 179 CG LEU A 30 9.507 17.368 -9.375 1.00 0.00 C ATOM 180 CD1 LEU A 30 9.139 17.291 -7.899 1.00 0.00 C ATOM 181 CD2 LEU A 30 9.587 18.814 -9.837 1.00 0.00 C ATOM 0 H LEU A 30 12.922 15.338 -9.674 1.00 0.00 H new ATOM 0 HA LEU A 30 10.418 14.904 -8.480 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.589 17.097 -8.929 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.191 16.915 -10.626 1.00 0.00 H new ATOM 0 HG LEU A 30 8.730 16.861 -9.947 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.181 17.784 -7.737 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.065 16.246 -7.596 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.907 17.787 -7.306 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.629 19.305 -9.665 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.366 19.332 -9.277 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.824 18.844 -10.901 1.00 0.00 H new ATOM 193 N PRO A 31 8.923 13.824 -10.092 1.00 0.00 N ATOM 194 CA PRO A 31 7.983 13.202 -11.017 1.00 0.00 C ATOM 195 C PRO A 31 7.319 14.241 -11.911 1.00 0.00 C ATOM 196 O PRO A 31 7.408 15.442 -11.654 1.00 0.00 O ATOM 197 CB PRO A 31 6.973 12.497 -10.105 1.00 0.00 C ATOM 198 CG PRO A 31 7.688 12.343 -8.807 1.00 0.00 C ATOM 199 CD PRO A 31 8.566 13.562 -8.688 1.00 0.00 C ATOM 0 HA PRO A 31 8.465 12.507 -11.705 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.063 13.086 -9.990 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.677 11.530 -10.513 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.985 12.282 -7.976 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.281 11.428 -8.791 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.037 14.403 -8.238 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.445 13.372 -8.073 1.00 0.00 H new ATOM 207 N HIS A 32 6.655 13.773 -12.962 1.00 0.00 N ATOM 208 CA HIS A 32 5.959 14.661 -13.886 1.00 0.00 C ATOM 209 C HIS A 32 4.448 14.543 -13.728 1.00 0.00 C ATOM 210 O HIS A 32 3.688 15.202 -14.439 1.00 0.00 O ATOM 211 CB HIS A 32 6.359 14.358 -15.332 1.00 0.00 C ATOM 212 CG HIS A 32 7.769 14.745 -15.659 1.00 0.00 C ATOM 213 ND1 HIS A 32 8.348 14.480 -16.882 1.00 0.00 N ATOM 214 CD2 HIS A 32 8.714 15.375 -14.923 1.00 0.00 C ATOM 215 CE1 HIS A 32 9.591 14.931 -16.885 1.00 0.00 C ATOM 216 NE2 HIS A 32 9.836 15.478 -15.708 1.00 0.00 N ATOM 0 H HIS A 32 6.584 12.783 -13.196 1.00 0.00 H new ATOM 0 HA HIS A 32 6.251 15.683 -13.646 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.231 13.292 -15.520 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.682 14.884 -16.005 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.606 15.730 -13.909 1.00 0.00 H new ATOM 0 HE1 HIS A 32 10.287 14.864 -17.708 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.717 15.908 -15.427 1.00 0.00 H new ATOM 224 N ASP A 33 4.018 13.701 -12.795 1.00 0.00 N ATOM 225 CA ASP A 33 2.598 13.450 -12.584 1.00 0.00 C ATOM 226 C ASP A 33 2.271 13.350 -11.099 1.00 0.00 C ATOM 227 O ASP A 33 1.261 12.762 -10.714 1.00 0.00 O ATOM 228 CB ASP A 33 2.166 12.171 -13.304 1.00 0.00 C ATOM 229 CG ASP A 33 2.844 10.905 -12.800 1.00 0.00 C ATOM 230 OD1 ASP A 33 3.617 10.996 -11.874 1.00 0.00 O ATOM 231 OD2 ASP A 33 2.471 9.842 -13.234 1.00 0.00 O ATOM 0 H ASP A 33 4.634 13.180 -12.172 1.00 0.00 H new ATOM 0 HA ASP A 33 2.046 14.293 -12.999 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.087 12.057 -13.200 1.00 0.00 H new ATOM 0 HB3 ASP A 33 2.373 12.280 -14.368 1.00 0.00 H new ATOM 236 N TYR A 34 3.132 13.929 -10.269 1.00 0.00 N ATOM 237 CA TYR A 34 2.934 13.910 -8.824 1.00 0.00 C ATOM 238 C TYR A 34 1.813 14.853 -8.409 1.00 0.00 C ATOM 239 O TYR A 34 1.449 15.765 -9.152 1.00 0.00 O ATOM 240 CB TYR A 34 4.231 14.285 -8.102 1.00 0.00 C ATOM 241 CG TYR A 34 4.616 15.739 -8.250 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.022 16.718 -7.466 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.575 16.130 -9.173 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.371 18.048 -7.599 1.00 0.00 C ATOM 245 CE2 TYR A 34 5.932 17.456 -9.313 1.00 0.00 C ATOM 246 CZ TYR A 34 5.327 18.414 -8.523 1.00 0.00 C ATOM 247 OH TYR A 34 5.680 19.737 -8.658 1.00 0.00 O ATOM 0 H TYR A 34 3.974 14.418 -10.572 1.00 0.00 H new ATOM 0 HA TYR A 34 2.649 12.897 -8.539 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.125 14.053 -7.042 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.041 13.664 -8.485 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.274 16.435 -6.740 1.00 0.00 H new ATOM 0 HD2 TYR A 34 6.050 15.384 -9.793 1.00 0.00 H new ATOM 0 HE1 TYR A 34 3.897 18.798 -6.982 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.681 17.743 -10.037 1.00 0.00 H new ATOM 0 HH TYR A 34 6.367 19.823 -9.351 1.00 0.00 H new ATOM 257 N CYS A 35 1.268 14.629 -7.219 1.00 0.00 N ATOM 258 CA CYS A 35 0.347 15.578 -6.606 1.00 0.00 C ATOM 259 C CYS A 35 0.876 16.073 -5.267 1.00 0.00 C ATOM 260 O CYS A 35 1.789 15.481 -4.691 1.00 0.00 O ATOM 261 CB CYS A 35 -0.918 14.742 -6.409 1.00 0.00 C ATOM 262 SG CYS A 35 -1.622 14.077 -7.938 1.00 0.00 S ATOM 0 H CYS A 35 1.449 13.796 -6.658 1.00 0.00 H new ATOM 0 HA CYS A 35 0.191 16.473 -7.209 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.690 13.914 -5.738 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.671 15.356 -5.914 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.686 13.384 -7.660 1.00 0.00 H new ATOM 268 N THR A 36 0.297 17.163 -4.774 1.00 0.00 N ATOM 269 CA THR A 36 0.750 17.776 -3.530 1.00 0.00 C ATOM 270 C THR A 36 -0.427 18.141 -2.635 1.00 0.00 C ATOM 271 O THR A 36 -1.416 18.711 -3.096 1.00 0.00 O ATOM 272 CB THR A 36 1.591 19.038 -3.796 1.00 0.00 C ATOM 273 OG1 THR A 36 2.711 18.704 -4.626 1.00 0.00 O ATOM 274 CG2 THR A 36 2.093 19.629 -2.487 1.00 0.00 C ATOM 0 H THR A 36 -0.488 17.641 -5.217 1.00 0.00 H new ATOM 0 HA THR A 36 1.371 17.037 -3.024 1.00 0.00 H new ATOM 0 HB THR A 36 0.965 19.774 -4.299 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.244 19.509 -4.795 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.686 20.520 -2.694 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.243 19.896 -1.859 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.710 18.895 -1.969 1.00 0.00 H new HETATM 282 N TPO A 37 -0.315 17.809 -1.353 1.00 0.00 N HETATM 283 CA TPO A 37 -1.358 18.126 -0.385 1.00 0.00 C HETATM 284 CB TPO A 37 -1.359 17.132 0.791 1.00 0.00 C HETATM 285 CG2 TPO A 37 -1.361 15.700 0.279 1.00 0.00 C HETATM 286 OG1 TPO A 37 -0.196 17.346 1.601 1.00 0.00 O HETATM 287 P TPO A 37 -0.170 16.870 3.141 1.00 0.00 P HETATM 288 O1P TPO A 37 1.219 17.247 3.718 1.00 0.00 O HETATM 289 O2P TPO A 37 -0.394 15.335 3.153 1.00 0.00 O HETATM 290 O3P TPO A 37 -1.314 17.617 3.874 1.00 0.00 O HETATM 291 C TPO A 37 -1.194 19.540 0.157 1.00 0.00 C HETATM 292 O TPO A 37 -0.133 20.149 0.018 1.00 0.00 O HETATM 0 HG23 TPO A 37 -2.251 15.532 -0.327 1.00 0.00 H new HETATM 0 HG22 TPO A 37 -0.472 15.529 -0.327 1.00 0.00 H new HETATM 0 HG21 TPO A 37 -1.362 15.011 1.124 1.00 0.00 H new HETATM 0 HB TPO A 37 -2.258 17.295 1.385 1.00 0.00 H new HETATM 0 HA TPO A 37 -2.309 18.050 -0.912 1.00 0.00 H new HETATM 0 H TPO A 37 0.299 17.009 -1.198 1.00 0.00 H new ATOM 299 N PRO A 38 -2.250 20.057 0.776 1.00 0.00 N ATOM 300 CA PRO A 38 -2.237 21.415 1.308 1.00 0.00 C ATOM 301 C PRO A 38 -1.070 21.622 2.263 1.00 0.00 C ATOM 302 O PRO A 38 -0.539 22.726 2.382 1.00 0.00 O ATOM 303 CB PRO A 38 -3.590 21.553 2.014 1.00 0.00 C ATOM 304 CG PRO A 38 -4.485 20.604 1.290 1.00 0.00 C ATOM 305 CD PRO A 38 -3.613 19.432 0.926 1.00 0.00 C ATOM 0 HA PRO A 38 -2.103 22.170 0.533 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.514 21.299 3.071 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -3.965 22.575 1.957 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.319 20.293 1.919 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -4.912 21.067 0.401 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.623 18.666 1.701 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -3.942 18.955 0.003 1.00 0.00 H new ATOM 313 N GLY A 39 -0.672 20.552 2.943 1.00 0.00 N ATOM 314 CA GLY A 39 0.442 20.612 3.884 1.00 0.00 C ATOM 315 C GLY A 39 1.762 20.845 3.161 1.00 0.00 C ATOM 316 O GLY A 39 2.693 21.424 3.720 1.00 0.00 O ATOM 0 H GLY A 39 -1.104 19.632 2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.272 21.414 4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.494 19.682 4.450 1.00 0.00 H new ATOM 320 N GLY A 40 1.836 20.391 1.914 1.00 0.00 N ATOM 321 CA GLY A 40 3.012 20.623 1.083 1.00 0.00 C ATOM 322 C GLY A 40 3.840 19.353 0.934 1.00 0.00 C ATOM 323 O GLY A 40 5.062 19.410 0.804 1.00 0.00 O ATOM 0 H GLY A 40 1.095 19.860 1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.702 20.976 0.099 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.624 21.409 1.525 1.00 0.00 H new ATOM 327 N THR A 41 3.166 18.208 0.954 1.00 0.00 N ATOM 328 CA THR A 41 3.833 16.924 0.771 1.00 0.00 C ATOM 329 C THR A 41 3.472 16.302 -0.572 1.00 0.00 C ATOM 330 O THR A 41 2.296 16.215 -0.931 1.00 0.00 O ATOM 331 CB THR A 41 3.474 15.936 1.896 1.00 0.00 C ATOM 332 OG1 THR A 41 3.886 16.475 3.159 1.00 0.00 O ATOM 333 CG2 THR A 41 4.163 14.599 1.671 1.00 0.00 C ATOM 0 H THR A 41 2.158 18.143 1.095 1.00 0.00 H new ATOM 0 HA THR A 41 4.905 17.120 0.800 1.00 0.00 H new ATOM 0 HB THR A 41 2.395 15.782 1.893 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.106 16.835 3.631 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.898 13.913 2.476 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.842 14.180 0.717 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.243 14.744 1.659 1.00 0.00 H new ATOM 341 N LEU A 42 4.487 15.870 -1.311 1.00 0.00 N ATOM 342 CA LEU A 42 4.280 15.276 -2.626 1.00 0.00 C ATOM 343 C LEU A 42 3.931 13.798 -2.514 1.00 0.00 C ATOM 344 O LEU A 42 4.414 13.102 -1.622 1.00 0.00 O ATOM 345 CB LEU A 42 5.529 15.467 -3.496 1.00 0.00 C ATOM 346 CG LEU A 42 5.615 16.810 -4.231 1.00 0.00 C ATOM 347 CD1 LEU A 42 5.808 17.941 -3.229 1.00 0.00 C ATOM 348 CD2 LEU A 42 6.764 16.772 -5.228 1.00 0.00 C ATOM 0 H LEU A 42 5.464 15.920 -1.021 1.00 0.00 H new ATOM 0 HA LEU A 42 3.439 15.783 -3.099 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.411 15.359 -2.865 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.565 14.665 -4.233 1.00 0.00 H new ATOM 0 HG LEU A 42 4.686 16.988 -4.773 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.868 18.891 -3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.965 17.964 -2.539 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.730 17.779 -2.670 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.824 17.727 -5.750 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.699 16.588 -4.699 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.593 15.974 -5.950 1.00 0.00 H new ATOM 360 N PHE A 43 3.090 13.323 -3.426 1.00 0.00 N ATOM 361 CA PHE A 43 2.737 11.910 -3.480 1.00 0.00 C ATOM 362 C PHE A 43 2.287 11.507 -4.879 1.00 0.00 C ATOM 363 O PHE A 43 1.794 12.335 -5.646 1.00 0.00 O ATOM 364 CB PHE A 43 1.637 11.595 -2.463 1.00 0.00 C ATOM 365 CG PHE A 43 0.315 12.232 -2.785 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.059 13.548 -2.432 1.00 0.00 C ATOM 367 CD2 PHE A 43 -0.675 11.515 -3.440 1.00 0.00 C ATOM 368 CE1 PHE A 43 -1.157 14.135 -2.725 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.892 12.101 -3.735 1.00 0.00 C ATOM 370 CZ PHE A 43 -2.133 13.410 -3.378 1.00 0.00 C ATOM 0 H PHE A 43 2.640 13.897 -4.139 1.00 0.00 H new ATOM 0 HA PHE A 43 3.628 11.334 -3.230 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.505 10.514 -2.407 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.960 11.928 -1.477 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.819 14.121 -1.922 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.493 10.489 -3.723 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.344 15.161 -2.443 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.655 11.532 -4.246 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.084 13.868 -3.609 1.00 0.00 H new ATOM 380 N SER A 44 2.461 10.231 -5.206 1.00 0.00 N ATOM 381 CA SER A 44 1.952 9.685 -6.459 1.00 0.00 C ATOM 382 C SER A 44 1.727 8.183 -6.354 1.00 0.00 C ATOM 383 O SER A 44 2.470 7.480 -5.670 1.00 0.00 O ATOM 384 CB SER A 44 2.911 9.997 -7.592 1.00 0.00 C ATOM 385 OG SER A 44 2.417 9.570 -8.832 1.00 0.00 O ATOM 0 H SER A 44 2.951 9.555 -4.620 1.00 0.00 H new ATOM 0 HA SER A 44 0.991 10.154 -6.668 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.095 11.071 -7.626 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.869 9.515 -7.398 1.00 0.00 H new ATOM 0 HG SER A 44 3.063 9.791 -9.535 1.00 0.00 H new ATOM 391 N THR A 45 0.695 7.695 -7.035 1.00 0.00 N ATOM 392 CA THR A 45 0.373 6.274 -7.026 1.00 0.00 C ATOM 393 C THR A 45 0.542 5.661 -8.410 1.00 0.00 C ATOM 394 O THR A 45 0.002 6.167 -9.393 1.00 0.00 O ATOM 395 CB THR A 45 -1.066 6.023 -6.538 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.222 6.550 -5.214 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.372 4.533 -6.525 1.00 0.00 C ATOM 0 H THR A 45 0.067 8.265 -7.601 1.00 0.00 H new ATOM 0 HA THR A 45 1.070 5.800 -6.334 1.00 0.00 H new ATOM 0 HB THR A 45 -1.757 6.520 -7.219 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.138 6.392 -4.905 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.393 4.374 -6.178 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.265 4.131 -7.532 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.678 4.025 -5.856 1.00 0.00 H new HETATM 405 N TPO A 46 1.295 4.569 -8.480 1.00 0.00 N HETATM 406 CA TPO A 46 1.604 3.931 -9.755 1.00 0.00 C HETATM 407 CB TPO A 46 2.974 3.228 -9.719 1.00 0.00 C HETATM 408 CG2 TPO A 46 4.033 4.157 -9.144 1.00 0.00 C HETATM 409 OG1 TPO A 46 2.888 2.049 -8.909 1.00 0.00 O HETATM 410 P TPO A 46 3.908 0.821 -9.138 1.00 0.00 P HETATM 411 O1P TPO A 46 3.542 -0.280 -8.108 1.00 0.00 O HETATM 412 O2P TPO A 46 5.342 1.365 -8.906 1.00 0.00 O HETATM 413 O3P TPO A 46 3.715 0.326 -10.595 1.00 0.00 O HETATM 414 C TPO A 46 0.535 2.917 -10.137 1.00 0.00 C HETATM 415 O TPO A 46 -0.273 2.507 -9.302 1.00 0.00 O HETATM 0 HG23 TPO A 46 4.109 5.050 -9.764 1.00 0.00 H new HETATM 0 HG22 TPO A 46 3.755 4.443 -8.130 1.00 0.00 H new HETATM 0 HG21 TPO A 46 4.995 3.645 -9.126 1.00 0.00 H new HETATM 0 HB TPO A 46 3.255 2.958 -10.737 1.00 0.00 H new HETATM 0 HA TPO A 46 1.633 4.724 -10.503 1.00 0.00 H new HETATM 0 H TPO A 46 1.958 4.511 -7.707 1.00 0.00 H new ATOM 422 N PRO A 47 0.533 2.513 -11.403 1.00 0.00 N ATOM 423 CA PRO A 47 -0.493 1.617 -11.921 1.00 0.00 C ATOM 424 C PRO A 47 -0.549 0.323 -11.120 1.00 0.00 C ATOM 425 O PRO A 47 -1.603 -0.303 -11.006 1.00 0.00 O ATOM 426 CB PRO A 47 -0.081 1.377 -13.377 1.00 0.00 C ATOM 427 CG PRO A 47 0.676 2.604 -13.756 1.00 0.00 C ATOM 428 CD PRO A 47 1.422 3.012 -12.514 1.00 0.00 C ATOM 0 HA PRO A 47 -1.496 2.037 -11.847 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.536 0.484 -13.473 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -0.951 1.233 -14.018 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.362 2.404 -14.579 1.00 0.00 H new ATOM 0 HG3 PRO A 47 0.003 3.394 -14.088 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.413 2.560 -12.472 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.562 4.092 -12.464 1.00 0.00 H new ATOM 436 N GLY A 48 0.592 -0.074 -10.566 1.00 0.00 N ATOM 437 CA GLY A 48 0.677 -1.300 -9.782 1.00 0.00 C ATOM 438 C GLY A 48 -0.161 -1.203 -8.514 1.00 0.00 C ATOM 439 O GLY A 48 -0.611 -2.215 -7.976 1.00 0.00 O ATOM 0 H GLY A 48 1.471 0.437 -10.646 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.336 -2.143 -10.383 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.717 -1.496 -9.520 1.00 0.00 H new ATOM 443 N GLY A 49 -0.370 0.022 -8.042 1.00 0.00 N ATOM 444 CA GLY A 49 -1.205 0.258 -6.870 1.00 0.00 C ATOM 445 C GLY A 49 -0.365 0.676 -5.671 1.00 0.00 C ATOM 446 O GLY A 49 -0.867 0.770 -4.551 1.00 0.00 O ATOM 0 H GLY A 49 0.028 0.866 -8.453 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.938 1.034 -7.092 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.762 -0.647 -6.629 1.00 0.00 H new ATOM 450 N THR A 50 0.917 0.928 -5.911 1.00 0.00 N ATOM 451 CA THR A 50 1.828 1.345 -4.852 1.00 0.00 C ATOM 452 C THR A 50 1.757 2.849 -4.623 1.00 0.00 C ATOM 453 O THR A 50 1.846 3.635 -5.567 1.00 0.00 O ATOM 454 CB THR A 50 3.284 0.952 -5.172 1.00 0.00 C ATOM 455 OG1 THR A 50 3.380 -0.473 -5.297 1.00 0.00 O ATOM 456 CG2 THR A 50 4.217 1.424 -4.068 1.00 0.00 C ATOM 0 H THR A 50 1.349 0.850 -6.832 1.00 0.00 H new ATOM 0 HA THR A 50 1.512 0.828 -3.946 1.00 0.00 H new ATOM 0 HB THR A 50 3.576 1.426 -6.109 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.452 -0.714 -6.244 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.241 1.138 -4.310 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.155 2.508 -3.978 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.925 0.964 -3.124 1.00 0.00 H new ATOM 464 N ARG A 51 1.597 3.244 -3.365 1.00 0.00 N ATOM 465 CA ARG A 51 1.508 4.656 -3.011 1.00 0.00 C ATOM 466 C ARG A 51 2.856 5.195 -2.552 1.00 0.00 C ATOM 467 O ARG A 51 3.365 4.807 -1.500 1.00 0.00 O ATOM 468 CB ARG A 51 0.422 4.920 -1.979 1.00 0.00 C ATOM 469 CG ARG A 51 -0.986 4.564 -2.427 1.00 0.00 C ATOM 470 CD ARG A 51 -2.023 4.730 -1.377 1.00 0.00 C ATOM 471 NE ARG A 51 -3.368 4.363 -1.794 1.00 0.00 N ATOM 472 CZ ARG A 51 -4.460 4.444 -1.011 1.00 0.00 C ATOM 473 NH1 ARG A 51 -4.370 4.839 0.240 1.00 0.00 N ATOM 474 NH2 ARG A 51 -5.625 4.091 -1.525 1.00 0.00 N ATOM 0 H ARG A 51 1.526 2.606 -2.573 1.00 0.00 H new ATOM 0 HA ARG A 51 1.223 5.196 -3.914 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.654 4.355 -1.076 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.446 5.976 -1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.250 5.185 -3.283 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -0.995 3.529 -2.769 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.747 4.126 -0.513 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.028 5.770 -1.051 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.492 4.020 -2.747 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.462 5.090 0.632 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.208 4.894 0.819 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.679 3.768 -2.491 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.470 4.142 -0.956 1.00 0.00 H new ATOM 488 N ILE A 52 3.431 6.091 -3.346 1.00 0.00 N ATOM 489 CA ILE A 52 4.755 6.633 -3.060 1.00 0.00 C ATOM 490 C ILE A 52 4.661 8.036 -2.476 1.00 0.00 C ATOM 491 O ILE A 52 4.167 8.957 -3.126 1.00 0.00 O ATOM 492 CB ILE A 52 5.635 6.670 -4.322 1.00 0.00 C ATOM 493 CG1 ILE A 52 5.802 5.261 -4.898 1.00 0.00 C ATOM 494 CG2 ILE A 52 6.992 7.283 -4.007 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.466 5.231 -6.256 1.00 0.00 C ATOM 0 H ILE A 52 3.000 6.458 -4.195 1.00 0.00 H new ATOM 0 HA ILE A 52 5.215 5.969 -2.328 1.00 0.00 H new ATOM 0 HB ILE A 52 5.142 7.292 -5.070 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.390 4.662 -4.203 1.00 0.00 H new ATOM 0 HG13 ILE A 52 4.822 4.791 -4.973 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.602 7.301 -4.910 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.855 8.300 -3.641 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.492 6.687 -3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.549 4.199 -6.598 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.868 5.801 -6.966 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.461 5.671 -6.184 1.00 0.00 H new ATOM 507 N ILE A 53 5.139 8.193 -1.246 1.00 0.00 N ATOM 508 CA ILE A 53 5.239 9.508 -0.626 1.00 0.00 C ATOM 509 C ILE A 53 6.618 10.118 -0.847 1.00 0.00 C ATOM 510 O ILE A 53 7.639 9.473 -0.607 1.00 0.00 O ATOM 511 CB ILE A 53 4.955 9.443 0.887 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.534 8.933 1.141 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.157 10.809 1.525 1.00 0.00 C ATOM 514 CD1 ILE A 53 3.253 8.606 2.590 1.00 0.00 C ATOM 0 H ILE A 53 5.463 7.425 -0.659 1.00 0.00 H new ATOM 0 HA ILE A 53 4.486 10.137 -1.101 1.00 0.00 H new ATOM 0 HB ILE A 53 5.657 8.745 1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.822 9.686 0.804 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.365 8.041 0.538 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.952 10.745 2.594 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.186 11.134 1.371 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.478 11.528 1.068 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.227 8.251 2.691 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.940 7.830 2.928 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.389 9.501 3.198 1.00 0.00 H new ATOM 526 N TYR A 54 6.641 11.364 -1.308 1.00 0.00 N ATOM 527 CA TYR A 54 7.882 12.001 -1.732 1.00 0.00 C ATOM 528 C TYR A 54 8.346 13.034 -0.714 1.00 0.00 C ATOM 529 O TYR A 54 7.558 13.852 -0.241 1.00 0.00 O ATOM 530 CB TYR A 54 7.705 12.658 -3.103 1.00 0.00 C ATOM 531 CG TYR A 54 7.491 11.672 -4.232 1.00 0.00 C ATOM 532 CD1 TYR A 54 8.567 11.040 -4.836 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.215 11.381 -4.691 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.378 10.140 -5.867 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.014 10.481 -5.720 1.00 0.00 C ATOM 536 CZ TYR A 54 7.100 9.863 -6.306 1.00 0.00 C ATOM 537 OH TYR A 54 6.906 8.968 -7.334 1.00 0.00 O ATOM 0 H TYR A 54 5.813 11.953 -1.398 1.00 0.00 H new ATOM 0 HA TYR A 54 8.646 11.227 -1.805 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.855 13.339 -3.062 1.00 0.00 H new ATOM 0 HB3 TYR A 54 8.586 13.261 -3.322 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.569 11.255 -4.495 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.364 11.866 -4.236 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.227 9.656 -6.327 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.014 10.263 -6.063 1.00 0.00 H new ATOM 0 HH TYR A 54 5.947 8.886 -7.520 1.00 0.00 H new ATOM 547 N ASP A 55 9.631 12.992 -0.380 1.00 0.00 N ATOM 548 CA ASP A 55 10.250 14.042 0.420 1.00 0.00 C ATOM 549 C ASP A 55 11.032 15.013 -0.454 1.00 0.00 C ATOM 550 O ASP A 55 12.176 14.747 -0.826 1.00 0.00 O ATOM 551 CB ASP A 55 11.168 13.435 1.484 1.00 0.00 C ATOM 552 CG ASP A 55 11.828 14.455 2.402 1.00 0.00 C ATOM 553 OD1 ASP A 55 11.674 15.629 2.162 1.00 0.00 O ATOM 554 OD2 ASP A 55 12.345 14.061 3.420 1.00 0.00 O ATOM 0 H ASP A 55 10.265 12.241 -0.651 1.00 0.00 H new ATOM 0 HA ASP A 55 9.453 14.596 0.915 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.589 12.739 2.091 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.946 12.855 0.987 1.00 0.00 H new ATOM 559 N ARG A 56 10.411 16.142 -0.779 1.00 0.00 N ATOM 560 CA ARG A 56 10.973 17.074 -1.749 1.00 0.00 C ATOM 561 C ARG A 56 11.981 18.010 -1.093 1.00 0.00 C ATOM 562 O ARG A 56 11.609 18.896 -0.323 1.00 0.00 O ATOM 563 CB ARG A 56 9.895 17.849 -2.492 1.00 0.00 C ATOM 564 CG ARG A 56 10.414 18.824 -3.538 1.00 0.00 C ATOM 565 CD ARG A 56 9.351 19.577 -4.252 1.00 0.00 C ATOM 566 NE ARG A 56 8.491 20.370 -3.389 1.00 0.00 N ATOM 567 CZ ARG A 56 8.820 21.572 -2.877 1.00 0.00 C ATOM 568 NH1 ARG A 56 9.999 22.105 -3.103 1.00 0.00 N ATOM 569 NH2 ARG A 56 7.932 22.191 -2.117 1.00 0.00 N ATOM 0 H ARG A 56 9.517 16.434 -0.384 1.00 0.00 H new ATOM 0 HA ARG A 56 11.503 16.480 -2.494 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.227 17.138 -2.978 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.299 18.401 -1.766 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.084 19.535 -3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.006 18.273 -4.269 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.819 20.237 -4.983 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.735 18.871 -4.809 1.00 0.00 H new ATOM 0 HE ARG A 56 7.574 19.990 -3.155 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.682 21.608 -3.674 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.231 23.016 -2.707 1.00 0.00 H new ATOM 0 HH21 ARG A 56 7.027 21.757 -1.933 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.152 23.102 -1.715 1.00 0.00 H new ATOM 583 N LYS A 57 13.257 17.809 -1.402 1.00 0.00 N ATOM 584 CA LYS A 57 14.299 18.747 -1.005 1.00 0.00 C ATOM 585 C LYS A 57 14.571 19.767 -2.102 1.00 0.00 C ATOM 586 O LYS A 57 14.877 20.926 -1.824 1.00 0.00 O ATOM 587 CB LYS A 57 15.586 18.000 -0.651 1.00 0.00 C ATOM 588 CG LYS A 57 15.467 17.079 0.557 1.00 0.00 C ATOM 589 CD LYS A 57 16.792 16.398 0.866 1.00 0.00 C ATOM 590 CE LYS A 57 16.664 15.446 2.047 1.00 0.00 C ATOM 591 NZ LYS A 57 17.930 14.709 2.306 1.00 0.00 N ATOM 0 H LYS A 57 13.595 17.003 -1.928 1.00 0.00 H new ATOM 0 HA LYS A 57 13.946 19.282 -0.123 1.00 0.00 H new ATOM 0 HB2 LYS A 57 15.898 17.410 -1.513 1.00 0.00 H new ATOM 0 HB3 LYS A 57 16.374 18.729 -0.461 1.00 0.00 H new ATOM 0 HG2 LYS A 57 15.140 17.653 1.424 1.00 0.00 H new ATOM 0 HG3 LYS A 57 14.703 16.325 0.368 1.00 0.00 H new ATOM 0 HD2 LYS A 57 17.134 15.848 -0.011 1.00 0.00 H new ATOM 0 HD3 LYS A 57 17.548 17.152 1.085 1.00 0.00 H new ATOM 0 HE2 LYS A 57 16.383 16.008 2.937 1.00 0.00 H new ATOM 0 HE3 LYS A 57 15.862 14.733 1.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 17.801 14.072 3.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 18.186 14.152 1.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 18.690 15.387 2.516 1.00 0.00 H new ATOM 605 N PHE A 58 14.457 19.329 -3.351 1.00 0.00 N ATOM 606 CA PHE A 58 14.580 20.227 -4.493 1.00 0.00 C ATOM 607 C PHE A 58 13.539 21.337 -4.435 1.00 0.00 C ATOM 608 O PHE A 58 12.336 21.074 -4.416 1.00 0.00 O ATOM 609 CB PHE A 58 14.445 19.449 -5.803 1.00 0.00 C ATOM 610 CG PHE A 58 14.565 20.304 -7.032 1.00 0.00 C ATOM 611 CD1 PHE A 58 15.792 20.825 -7.414 1.00 0.00 C ATOM 612 CD2 PHE A 58 13.452 20.592 -7.806 1.00 0.00 C ATOM 613 CE1 PHE A 58 15.903 21.614 -8.546 1.00 0.00 C ATOM 614 CE2 PHE A 58 13.559 21.377 -8.937 1.00 0.00 C ATOM 615 CZ PHE A 58 14.787 21.889 -9.306 1.00 0.00 C ATOM 0 H PHE A 58 14.279 18.356 -3.598 1.00 0.00 H new ATOM 0 HA PHE A 58 15.569 20.684 -4.452 1.00 0.00 H new ATOM 0 HB2 PHE A 58 15.211 18.674 -5.835 1.00 0.00 H new ATOM 0 HB3 PHE A 58 13.479 18.944 -5.816 1.00 0.00 H new ATOM 0 HD1 PHE A 58 16.670 20.613 -6.822 1.00 0.00 H new ATOM 0 HD2 PHE A 58 12.488 20.197 -7.521 1.00 0.00 H new ATOM 0 HE1 PHE A 58 16.864 22.014 -8.833 1.00 0.00 H new ATOM 0 HE2 PHE A 58 12.683 21.590 -9.532 1.00 0.00 H new ATOM 0 HZ PHE A 58 14.873 22.504 -10.189 1.00 0.00 H new ATOM 625 N LEU A 59 14.007 22.580 -4.405 1.00 0.00 N ATOM 626 CA LEU A 59 13.117 23.733 -4.346 1.00 0.00 C ATOM 627 C LEU A 59 12.509 24.031 -5.711 1.00 0.00 C ATOM 628 O LEU A 59 13.172 23.897 -6.739 1.00 0.00 O ATOM 629 CB LEU A 59 13.873 24.960 -3.819 1.00 0.00 C ATOM 630 CG LEU A 59 14.418 24.828 -2.392 1.00 0.00 C ATOM 631 CD1 LEU A 59 15.210 26.074 -2.017 1.00 0.00 C ATOM 632 CD2 LEU A 59 13.263 24.613 -1.425 1.00 0.00 C ATOM 0 H LEU A 59 14.999 22.815 -4.421 1.00 0.00 H new ATOM 0 HA LEU A 59 12.303 23.497 -3.661 1.00 0.00 H new ATOM 0 HB2 LEU A 59 14.705 25.170 -4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 59 13.207 25.822 -3.858 1.00 0.00 H new ATOM 0 HG LEU A 59 15.087 23.969 -2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 59 15.593 25.970 -1.002 1.00 0.00 H new ATOM 0 HD12 LEU A 59 16.044 26.197 -2.708 1.00 0.00 H new ATOM 0 HD13 LEU A 59 14.561 26.948 -2.072 1.00 0.00 H new ATOM 0 HD21 LEU A 59 13.650 24.519 -0.411 1.00 0.00 H new ATOM 0 HD22 LEU A 59 12.582 25.463 -1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.727 23.703 -1.694 1.00 0.00 H new ATOM 644 N LEU A 60 11.244 24.436 -5.713 1.00 0.00 N ATOM 645 CA LEU A 60 10.534 24.725 -6.954 1.00 0.00 C ATOM 646 C LEU A 60 10.387 26.227 -7.165 1.00 0.00 C ATOM 647 O LEU A 60 10.400 27.003 -6.209 1.00 0.00 O ATOM 648 CB LEU A 60 9.158 24.049 -6.948 1.00 0.00 C ATOM 649 CG LEU A 60 9.177 22.530 -6.734 1.00 0.00 C ATOM 650 CD1 LEU A 60 7.755 21.989 -6.701 1.00 0.00 C ATOM 651 CD2 LEU A 60 9.981 21.870 -7.846 1.00 0.00 C ATOM 0 H LEU A 60 10.688 24.572 -4.868 1.00 0.00 H new ATOM 0 HA LEU A 60 11.120 24.325 -7.781 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.552 24.503 -6.164 1.00 0.00 H new ATOM 0 HB3 LEU A 60 8.663 24.260 -7.896 1.00 0.00 H new ATOM 0 HG LEU A 60 9.649 22.303 -5.778 1.00 0.00 H new ATOM 0 HD11 LEU A 60 7.780 20.910 -6.549 1.00 0.00 H new ATOM 0 HD12 LEU A 60 7.206 22.458 -5.885 1.00 0.00 H new ATOM 0 HD13 LEU A 60 7.259 22.211 -7.646 1.00 0.00 H new ATOM 0 HD21 LEU A 60 9.994 20.791 -7.694 1.00 0.00 H new ATOM 0 HD22 LEU A 60 9.523 22.095 -8.809 1.00 0.00 H new ATOM 0 HD23 LEU A 60 11.002 22.251 -7.832 1.00 0.00 H new ATOM 663 N ASP A 61 10.246 26.631 -8.423 1.00 0.00 N ATOM 664 CA ASP A 61 10.081 28.040 -8.761 1.00 0.00 C ATOM 665 C ASP A 61 8.732 28.565 -8.290 1.00 0.00 C ATOM 666 O ASP A 61 7.734 27.845 -8.307 1.00 0.00 O ATOM 667 CB ASP A 61 10.229 28.250 -10.271 1.00 0.00 C ATOM 668 CG ASP A 61 11.657 28.126 -10.786 1.00 0.00 C ATOM 669 OD1 ASP A 61 12.556 28.075 -9.981 1.00 0.00 O ATOM 670 OD2 ASP A 61 11.826 27.927 -11.965 1.00 0.00 O ATOM 0 H ASP A 61 10.243 26.002 -9.226 1.00 0.00 H new ATOM 0 HA ASP A 61 10.863 28.600 -8.247 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.604 27.523 -10.790 1.00 0.00 H new ATOM 0 HB3 ASP A 61 9.848 29.238 -10.527 1.00 0.00 H new ATOM 675 N ARG A 62 8.708 29.826 -7.870 1.00 0.00 N ATOM 676 CA ARG A 62 7.480 30.451 -7.393 1.00 0.00 C ATOM 677 C ARG A 62 6.500 30.683 -8.536 1.00 0.00 C ATOM 678 O ARG A 62 5.824 29.777 -8.940 1.00 0.00 O ATOM 679 CB ARG A 62 7.751 31.735 -6.623 1.00 0.00 C ATOM 680 CG ARG A 62 6.521 32.383 -6.007 1.00 0.00 C ATOM 681 CD ARG A 62 6.805 33.608 -5.217 1.00 0.00 C ATOM 682 NE ARG A 62 5.635 34.214 -4.602 1.00 0.00 N ATOM 683 CZ ARG A 62 5.660 35.322 -3.836 1.00 0.00 C ATOM 684 NH1 ARG A 62 6.793 35.927 -3.557 1.00 0.00 N ATOM 685 NH2 ARG A 62 4.516 35.772 -3.352 1.00 0.00 N ATOM 686 OXT ARG A 62 6.404 31.771 -9.032 1.00 0.00 O ATOM 0 H ARG A 62 9.526 30.435 -7.850 1.00 0.00 H new ATOM 0 HA ARG A 62 7.018 29.755 -6.693 1.00 0.00 H new ATOM 0 HB2 ARG A 62 8.467 31.522 -5.830 1.00 0.00 H new ATOM 0 HB3 ARG A 62 8.224 32.452 -7.295 1.00 0.00 H new ATOM 0 HG2 ARG A 62 5.820 32.633 -6.803 1.00 0.00 H new ATOM 0 HG3 ARG A 62 6.026 31.656 -5.363 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.524 33.362 -4.436 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.279 34.343 -5.868 1.00 0.00 H new ATOM 0 HE ARG A 62 4.731 33.769 -4.762 1.00 0.00 H new ATOM 0 HH11 ARG A 62 7.671 35.559 -3.922 1.00 0.00 H new ATOM 0 HH12 ARG A 62 6.794 36.765 -2.975 1.00 0.00 H new ATOM 0 HH21 ARG A 62 3.646 35.283 -3.562 1.00 0.00 H new ATOM 0 HH22 ARG A 62 4.503 36.609 -2.769 1.00 0.00 H new TER 700 ARG A 62