USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 383 hydrogens (6 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.0359 K(o=-0.036,f=-0.9) USER MOD Single : A 26 GLN : amide:sc= -0.977 K(o=-0.98,f=-3.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -12.992 7.598 7.925 1.00 0.00 N HETATM 2 CA PCA A 1 -13.434 8.069 6.622 1.00 0.00 C HETATM 3 CB PCA A 1 -12.687 9.361 6.355 1.00 0.00 C HETATM 4 CG PCA A 1 -11.881 9.639 7.601 1.00 0.00 C HETATM 5 CD PCA A 1 -12.299 8.531 8.551 1.00 0.00 C HETATM 6 OE PCA A 1 -12.020 8.527 9.762 1.00 0.00 O HETATM 7 C PCA A 1 -13.094 7.054 5.564 1.00 0.00 C HETATM 8 O PCA A 1 -12.558 5.994 5.878 1.00 0.00 O HETATM 0 H2 PCA A 1 -13.231 8.305 8.649 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.513 8.223 6.604 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -12.039 9.264 5.484 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -13.380 10.177 6.148 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -10.810 9.612 7.400 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -12.104 10.624 8.011 1.00 0.00 H new ATOM 15 N ARG A 2 -13.401 7.360 4.330 1.00 0.00 N ATOM 16 CA ARG A 2 -13.092 6.475 3.226 1.00 0.00 C ATOM 17 C ARG A 2 -11.651 6.697 2.793 1.00 0.00 C ATOM 18 O ARG A 2 -10.996 7.643 3.266 1.00 0.00 O ATOM 19 CB ARG A 2 -14.079 6.694 2.067 1.00 0.00 C ATOM 20 CG ARG A 2 -14.087 8.097 1.474 1.00 0.00 C ATOM 21 CD ARG A 2 -15.242 8.262 0.499 1.00 0.00 C ATOM 22 NE ARG A 2 -16.547 8.053 1.154 1.00 0.00 N ATOM 23 CZ ARG A 2 -17.611 7.460 0.585 1.00 0.00 C ATOM 24 NH1 ARG A 2 -17.587 7.130 -0.705 1.00 0.00 N ATOM 25 NH2 ARG A 2 -18.708 7.226 1.302 1.00 0.00 N ATOM 0 H ARG A 2 -13.870 8.224 4.058 1.00 0.00 H new ATOM 0 HA ARG A 2 -13.198 5.438 3.544 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -13.846 5.984 1.274 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -15.084 6.460 2.419 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -14.171 8.834 2.273 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -13.143 8.286 0.963 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -15.210 9.261 0.063 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -15.129 7.553 -0.321 1.00 0.00 H new ATOM 0 HE ARG A 2 -16.650 8.384 2.113 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -16.759 7.327 -1.266 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -18.397 6.680 -1.132 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -18.742 7.497 2.285 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -19.514 6.776 0.869 1.00 0.00 H new ATOM 39 N GLY A 3 -11.148 5.848 1.926 1.00 0.00 N ATOM 40 CA GLY A 3 -9.772 5.984 1.499 1.00 0.00 C ATOM 41 C GLY A 3 -8.829 5.378 2.508 1.00 0.00 C ATOM 42 O GLY A 3 -7.681 5.814 2.648 1.00 0.00 O ATOM 0 H GLY A 3 -11.658 5.070 1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -9.638 5.497 0.533 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -9.533 7.038 1.361 1.00 0.00 H new ATOM 46 N SER A 4 -9.309 4.373 3.186 1.00 0.00 N ATOM 47 CA SER A 4 -8.581 3.714 4.232 1.00 0.00 C ATOM 48 C SER A 4 -7.673 2.633 3.616 1.00 0.00 C ATOM 49 O SER A 4 -8.177 1.658 3.043 1.00 0.00 O ATOM 50 CB SER A 4 -9.593 3.063 5.157 1.00 0.00 C ATOM 51 OG SER A 4 -10.720 3.916 5.351 1.00 0.00 O ATOM 0 H SER A 4 -10.237 3.982 3.023 1.00 0.00 H new ATOM 0 HA SER A 4 -7.963 4.424 4.781 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.919 2.112 4.736 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.127 2.844 6.118 1.00 0.00 H new ATOM 0 HG SER A 4 -11.362 3.479 5.949 1.00 0.00 H new ATOM 57 N PRO A 5 -6.333 2.785 3.725 1.00 0.00 N ATOM 58 CA PRO A 5 -5.370 1.855 3.117 1.00 0.00 C ATOM 59 C PRO A 5 -5.580 0.394 3.546 1.00 0.00 C ATOM 60 O PRO A 5 -5.507 -0.520 2.718 1.00 0.00 O ATOM 61 CB PRO A 5 -3.999 2.371 3.596 1.00 0.00 C ATOM 62 CG PRO A 5 -4.297 3.290 4.732 1.00 0.00 C ATOM 63 CD PRO A 5 -5.646 3.874 4.448 1.00 0.00 C ATOM 0 HA PRO A 5 -5.476 1.837 2.032 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.359 1.548 3.914 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.474 2.893 2.796 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.297 2.752 5.680 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.542 4.072 4.809 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.170 4.144 5.365 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.575 4.778 3.843 1.00 0.00 H new ATOM 71 N ARG A 6 -5.896 0.185 4.825 1.00 0.00 N ATOM 72 CA ARG A 6 -6.072 -1.164 5.362 1.00 0.00 C ATOM 73 C ARG A 6 -7.286 -1.868 4.775 1.00 0.00 C ATOM 74 O ARG A 6 -7.282 -3.089 4.641 1.00 0.00 O ATOM 75 CB ARG A 6 -6.173 -1.167 6.878 1.00 0.00 C ATOM 76 CG ARG A 6 -4.905 -0.812 7.614 1.00 0.00 C ATOM 77 CD ARG A 6 -5.163 -0.756 9.110 1.00 0.00 C ATOM 78 NE ARG A 6 -6.069 0.351 9.458 1.00 0.00 N ATOM 79 CZ ARG A 6 -7.268 0.231 10.065 1.00 0.00 C ATOM 80 NH1 ARG A 6 -7.786 -0.971 10.312 1.00 0.00 N ATOM 81 NH2 ARG A 6 -7.953 1.322 10.397 1.00 0.00 N ATOM 0 H ARG A 6 -6.035 0.931 5.506 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.178 -1.714 5.068 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.953 -0.465 7.174 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.495 -2.157 7.201 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.132 -1.550 7.399 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.532 0.151 7.266 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.595 -1.700 9.442 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.218 -0.635 9.639 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.763 1.294 9.219 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.275 -1.812 10.042 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.693 -1.051 10.771 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.571 2.246 10.193 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.860 1.235 10.856 1.00 0.00 H new ATOM 95 N ALA A 7 -8.303 -1.102 4.408 1.00 0.00 N ATOM 96 CA ALA A 7 -9.527 -1.666 3.862 1.00 0.00 C ATOM 97 C ALA A 7 -9.233 -2.439 2.588 1.00 0.00 C ATOM 98 O ALA A 7 -9.498 -3.655 2.509 1.00 0.00 O ATOM 99 CB ALA A 7 -10.545 -0.576 3.605 1.00 0.00 C ATOM 0 H ALA A 7 -8.304 -0.084 4.479 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.946 -2.358 4.593 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.455 -1.017 3.197 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.777 -0.067 4.540 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.138 0.142 2.893 1.00 0.00 H new ATOM 105 N GLU A 8 -8.641 -1.755 1.619 1.00 0.00 N ATOM 106 CA GLU A 8 -8.251 -2.369 0.363 1.00 0.00 C ATOM 107 C GLU A 8 -7.147 -3.398 0.575 1.00 0.00 C ATOM 108 O GLU A 8 -7.092 -4.410 -0.118 1.00 0.00 O ATOM 109 CB GLU A 8 -7.795 -1.324 -0.654 1.00 0.00 C ATOM 110 CG GLU A 8 -8.899 -0.499 -1.306 1.00 0.00 C ATOM 111 CD GLU A 8 -9.671 0.364 -0.359 1.00 0.00 C ATOM 112 OE1 GLU A 8 -9.113 1.337 0.154 1.00 0.00 O ATOM 113 OE2 GLU A 8 -10.880 0.115 -0.152 1.00 0.00 O ATOM 0 H GLU A 8 -8.419 -0.762 1.683 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.132 -2.874 -0.033 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.103 -0.642 -0.159 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.235 -1.831 -1.440 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.456 0.134 -2.075 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.591 -1.175 -1.808 1.00 0.00 H new ATOM 120 N TYR A 9 -6.278 -3.130 1.536 1.00 0.00 N ATOM 121 CA TYR A 9 -5.183 -4.026 1.898 1.00 0.00 C ATOM 122 C TYR A 9 -5.725 -5.398 2.271 1.00 0.00 C ATOM 123 O TYR A 9 -5.287 -6.427 1.737 1.00 0.00 O ATOM 124 CB TYR A 9 -4.428 -3.436 3.085 1.00 0.00 C ATOM 125 CG TYR A 9 -3.242 -4.228 3.578 1.00 0.00 C ATOM 126 CD1 TYR A 9 -1.987 -4.002 3.066 1.00 0.00 C ATOM 127 CD2 TYR A 9 -3.378 -5.173 4.584 1.00 0.00 C ATOM 128 CE1 TYR A 9 -0.894 -4.680 3.523 1.00 0.00 C ATOM 129 CE2 TYR A 9 -2.293 -5.871 5.050 1.00 0.00 C ATOM 130 CZ TYR A 9 -1.039 -5.617 4.515 1.00 0.00 C ATOM 131 OH TYR A 9 0.070 -6.301 4.978 1.00 0.00 O ATOM 0 H TYR A 9 -6.310 -2.277 2.094 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.512 -4.134 1.046 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.084 -2.438 2.811 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.128 -3.316 3.912 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.862 -3.269 2.282 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.353 -5.362 5.007 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.082 -4.480 3.105 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.414 -6.612 5.827 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.202 -6.928 5.681 1.00 0.00 H new ATOM 141 N GLU A 10 -6.689 -5.408 3.169 1.00 0.00 N ATOM 142 CA GLU A 10 -7.272 -6.637 3.625 1.00 0.00 C ATOM 143 C GLU A 10 -8.076 -7.332 2.515 1.00 0.00 C ATOM 144 O GLU A 10 -8.093 -8.560 2.452 1.00 0.00 O ATOM 145 CB GLU A 10 -8.106 -6.430 4.884 1.00 0.00 C ATOM 146 CG GLU A 10 -7.331 -5.943 6.099 1.00 0.00 C ATOM 147 CD GLU A 10 -8.222 -5.819 7.313 1.00 0.00 C ATOM 148 OE1 GLU A 10 -8.435 -6.836 8.011 1.00 0.00 O ATOM 149 OE2 GLU A 10 -8.766 -4.722 7.583 1.00 0.00 O ATOM 0 H GLU A 10 -7.082 -4.569 3.595 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.452 -7.304 3.890 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.895 -5.711 4.664 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.594 -7.371 5.137 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.517 -6.635 6.314 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.878 -4.976 5.879 1.00 0.00 H new ATOM 156 N VAL A 11 -8.705 -6.555 1.621 1.00 0.00 N ATOM 157 CA VAL A 11 -9.426 -7.143 0.471 1.00 0.00 C ATOM 158 C VAL A 11 -8.416 -7.819 -0.450 1.00 0.00 C ATOM 159 O VAL A 11 -8.626 -8.941 -0.921 1.00 0.00 O ATOM 160 CB VAL A 11 -10.233 -6.084 -0.353 1.00 0.00 C ATOM 161 CG1 VAL A 11 -10.925 -6.730 -1.551 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.261 -5.389 0.511 1.00 0.00 C ATOM 0 H VAL A 11 -8.733 -5.536 1.665 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.145 -7.858 0.871 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.519 -5.344 -0.715 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.478 -5.971 -2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.177 -7.182 -2.203 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.615 -7.499 -1.202 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.806 -4.659 -0.088 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.959 -6.125 0.910 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.760 -4.881 1.335 1.00 0.00 H new ATOM 172 N CYS A 12 -7.309 -7.138 -0.658 1.00 0.00 N ATOM 173 CA CYS A 12 -6.219 -7.616 -1.482 1.00 0.00 C ATOM 174 C CYS A 12 -5.718 -8.973 -0.969 1.00 0.00 C ATOM 175 O CYS A 12 -5.528 -9.912 -1.758 1.00 0.00 O ATOM 176 CB CYS A 12 -5.091 -6.563 -1.509 1.00 0.00 C ATOM 177 SG CYS A 12 -3.682 -6.949 -2.596 1.00 0.00 S ATOM 0 H CYS A 12 -7.138 -6.218 -0.251 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.570 -7.764 -2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.516 -5.609 -1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.718 -6.430 -0.494 1.00 0.00 H new ATOM 182 N ARG A 13 -5.575 -9.097 0.360 1.00 0.00 N ATOM 183 CA ARG A 13 -5.151 -10.356 0.962 1.00 0.00 C ATOM 184 C ARG A 13 -6.237 -11.404 0.788 1.00 0.00 C ATOM 185 O ARG A 13 -5.956 -12.531 0.412 1.00 0.00 O ATOM 186 CB ARG A 13 -4.857 -10.224 2.459 1.00 0.00 C ATOM 187 CG ARG A 13 -3.853 -9.159 2.836 1.00 0.00 C ATOM 188 CD ARG A 13 -3.449 -9.286 4.302 1.00 0.00 C ATOM 189 NE ARG A 13 -4.587 -9.305 5.228 1.00 0.00 N ATOM 190 CZ ARG A 13 -4.477 -9.521 6.549 1.00 0.00 C ATOM 191 NH1 ARG A 13 -3.325 -9.955 7.061 1.00 0.00 N ATOM 192 NH2 ARG A 13 -5.540 -9.412 7.328 1.00 0.00 N ATOM 0 H ARG A 13 -5.747 -8.344 1.027 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.232 -10.649 0.454 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.793 -10.016 2.978 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.496 -11.185 2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.970 -9.245 2.203 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.279 -8.172 2.656 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.871 -10.201 4.432 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.794 -8.455 4.562 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.519 -9.144 4.845 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.526 -10.123 6.449 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.242 -10.119 8.064 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.444 -9.164 6.926 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.456 -9.576 8.331 1.00 0.00 H new ATOM 206 N LEU A 14 -7.483 -11.001 1.052 1.00 0.00 N ATOM 207 CA LEU A 14 -8.665 -11.875 0.982 1.00 0.00 C ATOM 208 C LEU A 14 -8.756 -12.595 -0.365 1.00 0.00 C ATOM 209 O LEU A 14 -9.012 -13.802 -0.412 1.00 0.00 O ATOM 210 CB LEU A 14 -9.937 -11.052 1.237 1.00 0.00 C ATOM 211 CG LEU A 14 -11.265 -11.815 1.237 1.00 0.00 C ATOM 212 CD1 LEU A 14 -11.305 -12.838 2.360 1.00 0.00 C ATOM 213 CD2 LEU A 14 -12.429 -10.849 1.352 1.00 0.00 C ATOM 0 H LEU A 14 -7.706 -10.044 1.325 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.567 -12.638 1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.832 -10.554 2.201 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.994 -10.271 0.479 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.350 -12.351 0.292 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.258 -13.366 2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.492 -13.552 2.231 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.194 -12.331 3.318 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.366 -11.406 1.351 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.344 -10.285 2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.415 -10.160 0.507 1.00 0.00 H new ATOM 225 N ARG A 15 -8.502 -11.857 -1.443 1.00 0.00 N ATOM 226 CA ARG A 15 -8.525 -12.421 -2.797 1.00 0.00 C ATOM 227 C ARG A 15 -7.537 -13.581 -2.908 1.00 0.00 C ATOM 228 O ARG A 15 -7.876 -14.670 -3.401 1.00 0.00 O ATOM 229 CB ARG A 15 -8.173 -11.361 -3.836 1.00 0.00 C ATOM 230 CG ARG A 15 -9.070 -10.140 -3.815 1.00 0.00 C ATOM 231 CD ARG A 15 -8.714 -9.180 -4.930 1.00 0.00 C ATOM 232 NE ARG A 15 -7.303 -8.757 -4.887 1.00 0.00 N ATOM 233 CZ ARG A 15 -6.632 -8.230 -5.931 1.00 0.00 C ATOM 234 NH1 ARG A 15 -7.234 -8.084 -7.105 1.00 0.00 N ATOM 235 NH2 ARG A 15 -5.363 -7.848 -5.791 1.00 0.00 N ATOM 0 H ARG A 15 -8.277 -10.863 -1.408 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.535 -12.783 -2.988 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.143 -11.042 -3.677 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.218 -11.812 -4.827 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.111 -10.448 -3.915 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.979 -9.635 -2.853 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.918 -9.653 -5.890 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.355 -8.301 -4.865 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.800 -8.871 -4.007 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.206 -8.371 -7.219 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.724 -7.685 -7.893 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.895 -7.954 -4.891 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.860 -7.450 -6.584 1.00 0.00 H new ATOM 249 N CYS A 16 -6.337 -13.361 -2.405 1.00 0.00 N ATOM 250 CA CYS A 16 -5.313 -14.377 -2.417 1.00 0.00 C ATOM 251 C CYS A 16 -5.613 -15.499 -1.458 1.00 0.00 C ATOM 252 O CYS A 16 -5.317 -16.610 -1.749 1.00 0.00 O ATOM 253 CB CYS A 16 -3.936 -13.809 -2.117 1.00 0.00 C ATOM 254 SG CYS A 16 -3.185 -12.855 -3.462 1.00 0.00 S ATOM 0 H CYS A 16 -6.050 -12.479 -1.981 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.310 -14.778 -3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.008 -13.171 -1.236 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.269 -14.632 -1.860 1.00 0.00 H new ATOM 259 N GLN A 17 -6.226 -15.204 -0.334 1.00 0.00 N ATOM 260 CA GLN A 17 -6.501 -16.225 0.674 1.00 0.00 C ATOM 261 C GLN A 17 -7.440 -17.308 0.178 1.00 0.00 C ATOM 262 O GLN A 17 -7.330 -18.465 0.582 1.00 0.00 O ATOM 263 CB GLN A 17 -6.992 -15.608 1.975 1.00 0.00 C ATOM 264 CG GLN A 17 -5.938 -14.759 2.651 1.00 0.00 C ATOM 265 CD GLN A 17 -6.406 -14.153 3.938 1.00 0.00 C ATOM 266 OE1 GLN A 17 -6.950 -12.968 3.862 1.00 0.00 O flip ATOM 267 NE2 GLN A 17 -6.266 -14.746 5.003 1.00 0.00 N flip ATOM 0 H GLN A 17 -6.547 -14.268 -0.087 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.550 -16.718 0.878 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.871 -14.996 1.773 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -7.304 -16.402 2.654 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.057 -15.371 2.844 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.631 -13.963 1.972 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.836 -15.671 5.019 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.580 -14.314 5.872 1.00 0.00 H new ATOM 276 N VAL A 18 -8.341 -16.954 -0.701 1.00 0.00 N ATOM 277 CA VAL A 18 -9.246 -17.933 -1.244 1.00 0.00 C ATOM 278 C VAL A 18 -8.683 -18.574 -2.537 1.00 0.00 C ATOM 279 O VAL A 18 -8.978 -19.736 -2.849 1.00 0.00 O ATOM 280 CB VAL A 18 -10.673 -17.353 -1.449 1.00 0.00 C ATOM 281 CG1 VAL A 18 -10.663 -16.216 -2.426 1.00 0.00 C ATOM 282 CG2 VAL A 18 -11.666 -18.429 -1.863 1.00 0.00 C ATOM 0 H VAL A 18 -8.467 -16.005 -1.053 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.338 -18.732 -0.508 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.004 -16.962 -0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.676 -15.832 -2.548 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -10.016 -15.422 -2.053 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.290 -16.566 -3.388 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.652 -17.983 -1.996 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.343 -18.881 -2.801 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.716 -19.195 -1.089 1.00 0.00 H new ATOM 292 N ALA A 19 -7.851 -17.836 -3.264 1.00 0.00 N ATOM 293 CA ALA A 19 -7.264 -18.352 -4.504 1.00 0.00 C ATOM 294 C ALA A 19 -6.015 -19.184 -4.219 1.00 0.00 C ATOM 295 O ALA A 19 -5.859 -20.306 -4.717 1.00 0.00 O ATOM 296 CB ALA A 19 -6.935 -17.209 -5.453 1.00 0.00 C ATOM 0 H ALA A 19 -7.567 -16.886 -3.023 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.000 -19.001 -4.979 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.500 -17.610 -6.368 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.847 -16.662 -5.694 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.222 -16.535 -4.978 1.00 0.00 H new ATOM 302 N GLU A 20 -5.154 -18.638 -3.411 1.00 0.00 N ATOM 303 CA GLU A 20 -3.909 -19.252 -3.032 1.00 0.00 C ATOM 304 C GLU A 20 -4.115 -19.899 -1.684 1.00 0.00 C ATOM 305 O GLU A 20 -4.481 -19.230 -0.733 1.00 0.00 O ATOM 306 CB GLU A 20 -2.818 -18.175 -2.853 1.00 0.00 C ATOM 307 CG GLU A 20 -2.619 -17.226 -4.025 1.00 0.00 C ATOM 308 CD GLU A 20 -2.158 -17.917 -5.264 1.00 0.00 C ATOM 309 OE1 GLU A 20 -0.965 -18.258 -5.356 1.00 0.00 O ATOM 310 OE2 GLU A 20 -2.972 -18.116 -6.182 1.00 0.00 O ATOM 0 H GLU A 20 -5.301 -17.724 -2.982 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.606 -19.966 -3.798 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.060 -17.584 -1.970 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.871 -18.676 -2.652 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.557 -16.710 -4.231 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.890 -16.464 -3.748 1.00 0.00 H new ATOM 317 N ARG A 21 -3.907 -21.166 -1.581 1.00 0.00 N ATOM 318 CA ARG A 21 -4.020 -21.807 -0.288 1.00 0.00 C ATOM 319 C ARG A 21 -2.653 -22.124 0.259 1.00 0.00 C ATOM 320 O ARG A 21 -2.505 -22.696 1.336 1.00 0.00 O ATOM 321 CB ARG A 21 -4.918 -23.029 -0.324 1.00 0.00 C ATOM 322 CG ARG A 21 -6.361 -22.708 -0.634 1.00 0.00 C ATOM 323 CD ARG A 21 -7.210 -23.956 -0.643 1.00 0.00 C ATOM 324 NE ARG A 21 -7.296 -24.595 0.679 1.00 0.00 N ATOM 325 CZ ARG A 21 -8.009 -25.703 0.930 1.00 0.00 C ATOM 326 NH1 ARG A 21 -8.643 -26.333 -0.063 1.00 0.00 N ATOM 327 NH2 ARG A 21 -8.080 -26.190 2.165 1.00 0.00 N ATOM 0 H ARG A 21 -3.661 -21.783 -2.355 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.503 -21.104 0.391 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.540 -23.726 -1.072 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.866 -23.537 0.639 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.747 -22.008 0.107 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.426 -22.214 -1.604 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.214 -23.705 -0.986 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.797 -24.666 -1.359 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.783 -24.170 1.451 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.586 -25.972 -1.015 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.184 -27.175 0.131 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.591 -25.721 2.927 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.624 -27.033 2.350 1.00 0.00 H new ATOM 341 N GLY A 22 -1.662 -21.727 -0.490 1.00 0.00 N ATOM 342 CA GLY A 22 -0.310 -21.883 -0.071 1.00 0.00 C ATOM 343 C GLY A 22 0.050 -20.817 0.928 1.00 0.00 C ATOM 344 O GLY A 22 -0.338 -19.640 0.763 1.00 0.00 O ATOM 0 H GLY A 22 -1.775 -21.288 -1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.170 -22.869 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.355 -21.824 -0.933 1.00 0.00 H new ATOM 348 N VAL A 23 0.793 -21.199 1.934 1.00 0.00 N ATOM 349 CA VAL A 23 1.158 -20.307 3.014 1.00 0.00 C ATOM 350 C VAL A 23 2.026 -19.169 2.510 1.00 0.00 C ATOM 351 O VAL A 23 1.676 -17.994 2.695 1.00 0.00 O ATOM 352 CB VAL A 23 1.861 -21.058 4.171 1.00 0.00 C ATOM 353 CG1 VAL A 23 2.302 -20.099 5.278 1.00 0.00 C ATOM 354 CG2 VAL A 23 0.938 -22.131 4.733 1.00 0.00 C ATOM 0 H VAL A 23 1.166 -22.143 2.032 1.00 0.00 H new ATOM 0 HA VAL A 23 0.233 -19.887 3.409 1.00 0.00 H new ATOM 0 HB VAL A 23 2.757 -21.531 3.770 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.791 -20.662 6.073 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.999 -19.367 4.869 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.430 -19.584 5.682 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.441 -22.654 5.546 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.027 -21.666 5.109 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.685 -22.842 3.946 1.00 0.00 H new ATOM 364 N GLU A 24 3.122 -19.506 1.831 1.00 0.00 N ATOM 365 CA GLU A 24 4.030 -18.492 1.299 1.00 0.00 C ATOM 366 C GLU A 24 3.337 -17.653 0.230 1.00 0.00 C ATOM 367 O GLU A 24 3.625 -16.475 0.063 1.00 0.00 O ATOM 368 CB GLU A 24 5.296 -19.119 0.713 1.00 0.00 C ATOM 369 CG GLU A 24 5.052 -20.041 -0.466 1.00 0.00 C ATOM 370 CD GLU A 24 6.321 -20.488 -1.114 1.00 0.00 C ATOM 371 OE1 GLU A 24 6.885 -21.509 -0.701 1.00 0.00 O ATOM 372 OE2 GLU A 24 6.788 -19.823 -2.055 1.00 0.00 O ATOM 0 H GLU A 24 3.401 -20.468 1.637 1.00 0.00 H new ATOM 0 HA GLU A 24 4.317 -17.851 2.132 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.971 -18.322 0.401 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.805 -19.679 1.497 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.492 -20.914 -0.131 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.433 -19.528 -1.202 1.00 0.00 H new ATOM 379 N GLN A 25 2.400 -18.274 -0.459 1.00 0.00 N ATOM 380 CA GLN A 25 1.663 -17.635 -1.532 1.00 0.00 C ATOM 381 C GLN A 25 0.827 -16.494 -0.966 1.00 0.00 C ATOM 382 O GLN A 25 0.890 -15.364 -1.456 1.00 0.00 O ATOM 383 CB GLN A 25 0.793 -18.663 -2.247 1.00 0.00 C ATOM 384 CG GLN A 25 1.587 -19.860 -2.753 1.00 0.00 C ATOM 385 CD GLN A 25 0.737 -20.935 -3.388 1.00 0.00 C ATOM 386 OE1 GLN A 25 1.063 -22.109 -3.298 1.00 0.00 O ATOM 387 NE2 GLN A 25 -0.292 -20.561 -4.100 1.00 0.00 N ATOM 0 H GLN A 25 2.127 -19.242 -0.289 1.00 0.00 H new ATOM 0 HA GLN A 25 2.357 -17.219 -2.262 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.016 -19.010 -1.566 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.290 -18.185 -3.088 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.322 -19.515 -3.480 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.142 -20.294 -1.921 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.541 -19.573 -4.157 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.847 -21.256 -4.599 1.00 0.00 H new ATOM 396 N GLN A 26 0.087 -16.777 0.100 1.00 0.00 N ATOM 397 CA GLN A 26 -0.684 -15.744 0.779 1.00 0.00 C ATOM 398 C GLN A 26 0.241 -14.719 1.417 1.00 0.00 C ATOM 399 O GLN A 26 -0.010 -13.524 1.328 1.00 0.00 O ATOM 400 CB GLN A 26 -1.632 -16.334 1.817 1.00 0.00 C ATOM 401 CG GLN A 26 -2.819 -17.069 1.224 1.00 0.00 C ATOM 402 CD GLN A 26 -3.710 -17.686 2.286 1.00 0.00 C ATOM 403 OE1 GLN A 26 -3.799 -17.192 3.414 1.00 0.00 O ATOM 404 NE2 GLN A 26 -4.396 -18.729 1.937 1.00 0.00 N ATOM 0 H GLN A 26 0.005 -17.707 0.510 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.295 -15.244 0.027 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.074 -17.021 2.454 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.998 -15.531 2.457 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.405 -16.377 0.619 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.461 -17.852 0.555 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.299 -19.112 0.997 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.033 -19.167 2.603 1.00 0.00 H new ATOM 413 N ARG A 27 1.330 -15.202 2.009 1.00 0.00 N ATOM 414 CA ARG A 27 2.344 -14.348 2.633 1.00 0.00 C ATOM 415 C ARG A 27 2.875 -13.305 1.656 1.00 0.00 C ATOM 416 O ARG A 27 2.841 -12.104 1.949 1.00 0.00 O ATOM 417 CB ARG A 27 3.492 -15.192 3.175 1.00 0.00 C ATOM 418 CG ARG A 27 3.180 -15.930 4.467 1.00 0.00 C ATOM 419 CD ARG A 27 3.336 -15.019 5.667 1.00 0.00 C ATOM 420 NE ARG A 27 4.741 -14.603 5.820 1.00 0.00 N ATOM 421 CZ ARG A 27 5.185 -13.567 6.549 1.00 0.00 C ATOM 422 NH1 ARG A 27 4.338 -12.799 7.232 1.00 0.00 N ATOM 423 NH2 ARG A 27 6.484 -13.299 6.585 1.00 0.00 N ATOM 0 H ARG A 27 1.537 -16.199 2.071 1.00 0.00 H new ATOM 0 HA ARG A 27 1.868 -13.822 3.460 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.780 -15.920 2.417 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.354 -14.546 3.340 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.162 -16.318 4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.845 -16.788 4.569 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.701 -14.141 5.549 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.003 -15.534 6.568 1.00 0.00 H new ATOM 0 HE ARG A 27 5.442 -15.154 5.325 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.337 -12.995 7.205 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.690 -12.015 7.782 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.139 -13.879 6.061 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.827 -12.513 7.137 1.00 0.00 H new ATOM 437 N LYS A 28 3.327 -13.753 0.492 1.00 0.00 N ATOM 438 CA LYS A 28 3.842 -12.846 -0.520 1.00 0.00 C ATOM 439 C LYS A 28 2.764 -11.902 -1.022 1.00 0.00 C ATOM 440 O LYS A 28 3.045 -10.743 -1.290 1.00 0.00 O ATOM 441 CB LYS A 28 4.495 -13.580 -1.681 1.00 0.00 C ATOM 442 CG LYS A 28 5.749 -14.357 -1.310 1.00 0.00 C ATOM 443 CD LYS A 28 6.441 -14.918 -2.547 1.00 0.00 C ATOM 444 CE LYS A 28 5.559 -15.895 -3.304 1.00 0.00 C ATOM 445 NZ LYS A 28 6.195 -16.366 -4.551 1.00 0.00 N ATOM 0 H LYS A 28 3.347 -14.738 0.227 1.00 0.00 H new ATOM 0 HA LYS A 28 4.618 -12.254 -0.034 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.770 -14.270 -2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.747 -12.856 -2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.436 -13.705 -0.770 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.488 -15.173 -0.636 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.722 -14.098 -3.208 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.363 -15.418 -2.250 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.335 -16.750 -2.666 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.609 -15.417 -3.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.559 -17.031 -5.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.385 -15.554 -5.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.089 -16.846 -4.325 1.00 0.00 H new ATOM 459 N CYS A 29 1.530 -12.391 -1.118 1.00 0.00 N ATOM 460 CA CYS A 29 0.410 -11.536 -1.493 1.00 0.00 C ATOM 461 C CYS A 29 0.267 -10.371 -0.534 1.00 0.00 C ATOM 462 O CYS A 29 0.209 -9.227 -0.966 1.00 0.00 O ATOM 463 CB CYS A 29 -0.910 -12.305 -1.586 1.00 0.00 C ATOM 464 SG CYS A 29 -1.202 -13.171 -3.160 1.00 0.00 S ATOM 0 H CYS A 29 1.283 -13.365 -0.943 1.00 0.00 H new ATOM 0 HA CYS A 29 0.636 -11.152 -2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.943 -13.036 -0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.730 -11.607 -1.418 1.00 0.00 H new ATOM 469 N GLU A 30 0.288 -10.658 0.774 1.00 0.00 N ATOM 470 CA GLU A 30 0.150 -9.619 1.800 1.00 0.00 C ATOM 471 C GLU A 30 1.247 -8.582 1.635 1.00 0.00 C ATOM 472 O GLU A 30 1.011 -7.380 1.754 1.00 0.00 O ATOM 473 CB GLU A 30 0.255 -10.211 3.197 1.00 0.00 C ATOM 474 CG GLU A 30 -0.665 -11.379 3.462 1.00 0.00 C ATOM 475 CD GLU A 30 -0.579 -11.854 4.885 1.00 0.00 C ATOM 476 OE1 GLU A 30 0.388 -12.564 5.231 1.00 0.00 O ATOM 477 OE2 GLU A 30 -1.473 -11.534 5.686 1.00 0.00 O ATOM 0 H GLU A 30 0.399 -11.601 1.146 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.831 -9.160 1.678 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.283 -10.532 3.364 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.043 -9.428 3.925 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.692 -11.089 3.238 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.412 -12.199 2.790 1.00 0.00 H new ATOM 484 N GLN A 31 2.433 -9.066 1.320 1.00 0.00 N ATOM 485 CA GLN A 31 3.593 -8.228 1.116 1.00 0.00 C ATOM 486 C GLN A 31 3.424 -7.347 -0.119 1.00 0.00 C ATOM 487 O GLN A 31 3.695 -6.158 -0.065 1.00 0.00 O ATOM 488 CB GLN A 31 4.836 -9.074 0.976 1.00 0.00 C ATOM 489 CG GLN A 31 5.183 -9.894 2.195 1.00 0.00 C ATOM 490 CD GLN A 31 6.360 -10.814 1.951 1.00 0.00 C ATOM 491 OE1 GLN A 31 7.248 -10.426 1.061 1.00 0.00 O flip ATOM 492 NE2 GLN A 31 6.457 -11.881 2.548 1.00 0.00 N flip ATOM 0 H GLN A 31 2.617 -10.062 1.198 1.00 0.00 H new ATOM 0 HA GLN A 31 3.696 -7.583 1.988 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.708 -9.746 0.128 1.00 0.00 H new ATOM 0 HB3 GLN A 31 5.678 -8.422 0.742 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.412 -9.227 3.026 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.317 -10.486 2.491 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.749 -12.149 3.232 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.246 -12.500 2.361 1.00 0.00 H new ATOM 501 N VAL A 32 2.948 -7.924 -1.215 1.00 0.00 N ATOM 502 CA VAL A 32 2.726 -7.168 -2.450 1.00 0.00 C ATOM 503 C VAL A 32 1.593 -6.153 -2.258 1.00 0.00 C ATOM 504 O VAL A 32 1.635 -5.045 -2.796 1.00 0.00 O ATOM 505 CB VAL A 32 2.434 -8.096 -3.669 1.00 0.00 C ATOM 506 CG1 VAL A 32 2.198 -7.292 -4.937 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.585 -9.042 -3.892 1.00 0.00 C ATOM 0 H VAL A 32 2.707 -8.913 -1.278 1.00 0.00 H new ATOM 0 HA VAL A 32 3.649 -6.633 -2.672 1.00 0.00 H new ATOM 0 HB VAL A 32 1.529 -8.660 -3.441 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.998 -7.971 -5.766 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.343 -6.631 -4.795 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.084 -6.697 -5.161 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.368 -9.684 -4.746 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.492 -8.471 -4.089 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.728 -9.656 -3.003 1.00 0.00 H new ATOM 517 N CYS A 33 0.603 -6.514 -1.467 1.00 0.00 N ATOM 518 CA CYS A 33 -0.479 -5.592 -1.133 1.00 0.00 C ATOM 519 C CYS A 33 0.075 -4.449 -0.266 1.00 0.00 C ATOM 520 O CYS A 33 -0.377 -3.311 -0.342 1.00 0.00 O ATOM 521 CB CYS A 33 -1.618 -6.323 -0.407 1.00 0.00 C ATOM 522 SG CYS A 33 -2.315 -7.747 -1.330 1.00 0.00 S ATOM 0 H CYS A 33 0.520 -7.437 -1.041 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.889 -5.177 -2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.251 -6.675 0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.418 -5.611 -0.203 1.00 0.00 H new ATOM 527 N GLU A 34 1.090 -4.765 0.515 1.00 0.00 N ATOM 528 CA GLU A 34 1.773 -3.801 1.352 1.00 0.00 C ATOM 529 C GLU A 34 2.640 -2.898 0.482 1.00 0.00 C ATOM 530 O GLU A 34 2.767 -1.706 0.738 1.00 0.00 O ATOM 531 CB GLU A 34 2.595 -4.546 2.387 1.00 0.00 C ATOM 532 CG GLU A 34 3.327 -3.689 3.376 1.00 0.00 C ATOM 533 CD GLU A 34 3.929 -4.535 4.445 1.00 0.00 C ATOM 534 OE1 GLU A 34 5.104 -4.925 4.324 1.00 0.00 O ATOM 535 OE2 GLU A 34 3.209 -4.873 5.405 1.00 0.00 O ATOM 0 H GLU A 34 1.467 -5.710 0.586 1.00 0.00 H new ATOM 0 HA GLU A 34 1.057 -3.168 1.875 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.934 -5.217 2.935 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.322 -5.170 1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.107 -3.121 2.869 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.642 -2.965 3.818 1.00 0.00 H new ATOM 542 N GLU A 35 3.196 -3.468 -0.571 1.00 0.00 N ATOM 543 CA GLU A 35 3.949 -2.705 -1.553 1.00 0.00 C ATOM 544 C GLU A 35 2.995 -1.780 -2.297 1.00 0.00 C ATOM 545 O GLU A 35 3.357 -0.671 -2.688 1.00 0.00 O ATOM 546 CB GLU A 35 4.688 -3.628 -2.535 1.00 0.00 C ATOM 547 CG GLU A 35 5.725 -4.527 -1.878 1.00 0.00 C ATOM 548 CD GLU A 35 6.476 -5.385 -2.867 1.00 0.00 C ATOM 549 OE1 GLU A 35 6.156 -6.572 -3.021 1.00 0.00 O ATOM 550 OE2 GLU A 35 7.426 -4.881 -3.502 1.00 0.00 O ATOM 0 H GLU A 35 3.140 -4.467 -0.770 1.00 0.00 H new ATOM 0 HA GLU A 35 4.706 -2.114 -1.037 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.958 -4.251 -3.052 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.179 -3.017 -3.292 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.436 -3.910 -1.328 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.231 -5.170 -1.150 1.00 0.00 H new ATOM 557 N ARG A 36 1.747 -2.233 -2.440 1.00 0.00 N ATOM 558 CA ARG A 36 0.703 -1.442 -3.068 1.00 0.00 C ATOM 559 C ARG A 36 0.313 -0.301 -2.123 1.00 0.00 C ATOM 560 O ARG A 36 -0.230 0.709 -2.534 1.00 0.00 O ATOM 561 CB ARG A 36 -0.528 -2.296 -3.399 1.00 0.00 C ATOM 562 CG ARG A 36 -1.421 -1.681 -4.468 1.00 0.00 C ATOM 563 CD ARG A 36 -2.664 -2.517 -4.736 1.00 0.00 C ATOM 564 NE ARG A 36 -3.650 -2.419 -3.652 1.00 0.00 N ATOM 565 CZ ARG A 36 -4.795 -3.121 -3.584 1.00 0.00 C ATOM 566 NH1 ARG A 36 -5.045 -4.104 -4.446 1.00 0.00 N ATOM 567 NH2 ARG A 36 -5.677 -2.832 -2.644 1.00 0.00 N ATOM 0 H ARG A 36 1.440 -3.153 -2.124 1.00 0.00 H new ATOM 0 HA ARG A 36 1.084 -1.041 -4.007 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.199 -3.280 -3.733 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.112 -2.446 -2.491 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.720 -0.680 -4.156 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.854 -1.571 -5.392 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.122 -2.193 -5.670 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.376 -3.560 -4.868 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.451 -1.768 -2.892 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.364 -4.333 -5.170 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.918 -4.628 -4.383 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.486 -2.083 -1.979 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.549 -3.358 -2.583 1.00 0.00 H new ATOM 581 N LEU A 37 0.584 -0.486 -0.849 1.00 0.00 N ATOM 582 CA LEU A 37 0.373 0.567 0.115 1.00 0.00 C ATOM 583 C LEU A 37 1.547 1.510 0.185 1.00 0.00 C ATOM 584 O LEU A 37 1.369 2.693 0.469 1.00 0.00 O ATOM 585 CB LEU A 37 0.041 0.052 1.488 1.00 0.00 C ATOM 586 CG LEU A 37 -1.298 -0.617 1.664 1.00 0.00 C ATOM 587 CD1 LEU A 37 -1.585 -0.669 3.122 1.00 0.00 C ATOM 588 CD2 LEU A 37 -2.409 0.122 0.923 1.00 0.00 C ATOM 0 H LEU A 37 0.950 -1.355 -0.459 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.496 1.118 -0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.815 -0.658 1.779 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.096 0.888 2.185 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.262 -1.620 1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.550 -1.149 3.286 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.805 -1.240 3.626 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.610 0.344 3.524 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.356 -0.395 1.078 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.485 1.140 1.304 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.180 0.149 -0.142 1.00 0.00 H new ATOM 600 N ARG A 38 2.746 0.996 -0.068 1.00 0.00 N ATOM 601 CA ARG A 38 3.937 1.836 -0.142 1.00 0.00 C ATOM 602 C ARG A 38 3.698 2.904 -1.190 1.00 0.00 C ATOM 603 O ARG A 38 3.793 4.099 -0.915 1.00 0.00 O ATOM 604 CB ARG A 38 5.178 1.017 -0.520 1.00 0.00 C ATOM 605 CG ARG A 38 6.445 1.856 -0.623 1.00 0.00 C ATOM 606 CD ARG A 38 7.634 1.047 -1.106 1.00 0.00 C ATOM 607 NE ARG A 38 8.830 1.890 -1.247 1.00 0.00 N ATOM 608 CZ ARG A 38 9.790 1.736 -2.173 1.00 0.00 C ATOM 609 NH1 ARG A 38 9.682 0.795 -3.108 1.00 0.00 N ATOM 610 NH2 ARG A 38 10.834 2.560 -2.193 1.00 0.00 N ATOM 0 H ARG A 38 2.919 0.003 -0.225 1.00 0.00 H new ATOM 0 HA ARG A 38 4.119 2.282 0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.328 0.234 0.223 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.001 0.521 -1.474 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.273 2.688 -1.306 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.673 2.286 0.352 1.00 0.00 H new ATOM 0 HD2 ARG A 38 7.837 0.239 -0.403 1.00 0.00 H new ATOM 0 HD3 ARG A 38 7.397 0.584 -2.064 1.00 0.00 H new ATOM 0 HE ARG A 38 8.940 2.658 -0.585 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.865 0.184 -3.125 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.416 0.685 -3.808 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.906 3.309 -1.505 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.563 2.443 -2.897 1.00 0.00 H new ATOM 624 N GLU A 39 3.299 2.460 -2.365 1.00 0.00 N ATOM 625 CA GLU A 39 2.987 3.354 -3.452 1.00 0.00 C ATOM 626 C GLU A 39 1.711 4.159 -3.173 1.00 0.00 C ATOM 627 O GLU A 39 1.539 5.236 -3.729 1.00 0.00 O ATOM 628 CB GLU A 39 2.831 2.589 -4.760 1.00 0.00 C ATOM 629 CG GLU A 39 1.777 1.527 -4.696 1.00 0.00 C ATOM 630 CD GLU A 39 1.474 0.910 -6.008 1.00 0.00 C ATOM 631 OE1 GLU A 39 0.495 1.333 -6.659 1.00 0.00 O ATOM 632 OE2 GLU A 39 2.190 -0.008 -6.427 1.00 0.00 O ATOM 0 H GLU A 39 3.183 1.472 -2.589 1.00 0.00 H new ATOM 0 HA GLU A 39 3.822 4.049 -3.542 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.584 3.290 -5.557 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.785 2.131 -5.022 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.099 0.749 -4.004 1.00 0.00 H new ATOM 0 HG3 GLU A 39 0.863 1.958 -4.287 1.00 0.00 H new ATOM 639 N ARG A 40 0.834 3.650 -2.289 1.00 0.00 N ATOM 640 CA ARG A 40 -0.422 4.323 -2.008 1.00 0.00 C ATOM 641 C ARG A 40 -0.137 5.586 -1.207 1.00 0.00 C ATOM 642 O ARG A 40 -0.736 6.639 -1.436 1.00 0.00 O ATOM 643 CB ARG A 40 -1.355 3.400 -1.207 1.00 0.00 C ATOM 644 CG ARG A 40 -2.821 3.795 -1.221 1.00 0.00 C ATOM 645 CD ARG A 40 -3.387 3.608 -2.612 1.00 0.00 C ATOM 646 NE ARG A 40 -4.819 3.903 -2.718 1.00 0.00 N ATOM 647 CZ ARG A 40 -5.495 3.876 -3.877 1.00 0.00 C ATOM 648 NH1 ARG A 40 -4.834 3.791 -5.026 1.00 0.00 N ATOM 649 NH2 ARG A 40 -6.813 4.006 -3.891 1.00 0.00 N ATOM 0 H ARG A 40 0.980 2.785 -1.769 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.912 4.581 -2.947 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.264 2.388 -1.600 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.012 3.372 -0.173 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.378 3.188 -0.507 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.931 4.834 -0.910 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.842 4.250 -3.304 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.214 2.579 -2.928 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.328 4.141 -1.867 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.815 3.746 -5.026 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.345 3.770 -5.908 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.323 4.128 -3.016 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.318 3.984 -4.777 1.00 0.00 H new ATOM 663 N GLU A 41 0.797 5.476 -0.283 1.00 0.00 N ATOM 664 CA GLU A 41 1.180 6.591 0.568 1.00 0.00 C ATOM 665 C GLU A 41 2.197 7.479 -0.137 1.00 0.00 C ATOM 666 O GLU A 41 2.339 8.655 0.183 1.00 0.00 O ATOM 667 CB GLU A 41 1.763 6.079 1.876 1.00 0.00 C ATOM 668 CG GLU A 41 0.840 5.156 2.647 1.00 0.00 C ATOM 669 CD GLU A 41 1.449 4.702 3.942 1.00 0.00 C ATOM 670 OE1 GLU A 41 2.303 3.790 3.930 1.00 0.00 O ATOM 671 OE2 GLU A 41 1.088 5.247 5.001 1.00 0.00 O ATOM 0 H GLU A 41 1.312 4.615 -0.099 1.00 0.00 H new ATOM 0 HA GLU A 41 0.288 7.180 0.781 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.693 5.551 1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.016 6.931 2.507 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.100 5.670 2.849 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.602 4.287 2.034 1.00 0.00 H new ATOM 678 N GLN A 42 2.887 6.916 -1.109 1.00 0.00 N ATOM 679 CA GLN A 42 3.908 7.648 -1.842 1.00 0.00 C ATOM 680 C GLN A 42 3.272 8.385 -3.024 1.00 0.00 C ATOM 681 O GLN A 42 3.881 9.283 -3.618 1.00 0.00 O ATOM 682 CB GLN A 42 4.990 6.671 -2.316 1.00 0.00 C ATOM 683 CG GLN A 42 6.251 7.308 -2.875 1.00 0.00 C ATOM 684 CD GLN A 42 7.288 6.271 -3.257 1.00 0.00 C ATOM 685 OE1 GLN A 42 7.350 5.197 -2.670 1.00 0.00 O ATOM 686 NE2 GLN A 42 8.117 6.585 -4.208 1.00 0.00 N ATOM 0 H GLN A 42 2.761 5.950 -1.412 1.00 0.00 H new ATOM 0 HA GLN A 42 4.371 8.390 -1.192 1.00 0.00 H new ATOM 0 HB2 GLN A 42 5.268 6.031 -1.479 1.00 0.00 H new ATOM 0 HB3 GLN A 42 4.561 6.025 -3.082 1.00 0.00 H new ATOM 0 HG2 GLN A 42 5.998 7.907 -3.750 1.00 0.00 H new ATOM 0 HG3 GLN A 42 6.673 7.988 -2.135 1.00 0.00 H new ATOM 0 HE21 GLN A 42 8.038 7.488 -4.676 1.00 0.00 H new ATOM 0 HE22 GLN A 42 8.847 5.929 -4.486 1.00 0.00 H new ATOM 695 N GLY A 43 2.052 7.986 -3.357 1.00 0.00 N ATOM 696 CA GLY A 43 1.292 8.625 -4.406 1.00 0.00 C ATOM 697 C GLY A 43 1.935 8.466 -5.750 1.00 0.00 C ATOM 698 O GLY A 43 2.433 9.435 -6.326 1.00 0.00 O ATOM 0 H GLY A 43 1.568 7.211 -2.904 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.288 8.202 -4.434 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.185 9.686 -4.180 1.00 0.00 H new ATOM 702 N ARG A 44 1.985 7.254 -6.236 1.00 0.00 N ATOM 703 CA ARG A 44 2.588 6.993 -7.519 1.00 0.00 C ATOM 704 C ARG A 44 1.621 7.272 -8.641 1.00 0.00 C ATOM 705 O ARG A 44 2.021 7.709 -9.724 1.00 0.00 O ATOM 706 CB ARG A 44 3.141 5.576 -7.582 1.00 0.00 C ATOM 707 CG ARG A 44 4.187 5.262 -6.511 1.00 0.00 C ATOM 708 CD ARG A 44 5.433 6.134 -6.623 1.00 0.00 C ATOM 709 NE ARG A 44 5.185 7.564 -6.345 1.00 0.00 N ATOM 710 CZ ARG A 44 5.969 8.571 -6.734 1.00 0.00 C ATOM 711 NH1 ARG A 44 7.107 8.327 -7.365 1.00 0.00 N ATOM 712 NH2 ARG A 44 5.607 9.815 -6.490 1.00 0.00 N ATOM 0 H ARG A 44 1.615 6.430 -5.763 1.00 0.00 H new ATOM 0 HA ARG A 44 3.429 7.675 -7.645 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.315 4.871 -7.485 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.584 5.414 -8.565 1.00 0.00 H new ATOM 0 HG2 ARG A 44 3.742 5.398 -5.525 1.00 0.00 H new ATOM 0 HG3 ARG A 44 4.475 4.214 -6.589 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.188 5.764 -5.929 1.00 0.00 H new ATOM 0 HD3 ARG A 44 5.846 6.035 -7.627 1.00 0.00 H new ATOM 0 HE ARG A 44 4.347 7.800 -5.813 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.388 7.365 -7.556 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.703 9.101 -7.660 1.00 0.00 H new ATOM 0 HH21 ARG A 44 4.730 10.005 -6.005 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.204 10.587 -6.786 1.00 0.00 H new ATOM 726 N GLY A 45 0.367 7.072 -8.379 1.00 0.00 N ATOM 727 CA GLY A 45 -0.627 7.350 -9.361 1.00 0.00 C ATOM 728 C GLY A 45 -1.691 8.208 -8.776 1.00 0.00 C ATOM 729 O GLY A 45 -1.405 9.078 -7.923 1.00 0.00 O ATOM 0 H GLY A 45 0.010 6.717 -7.492 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.175 7.850 -10.217 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.059 6.419 -9.727 1.00 0.00 H new ATOM 733 N GLU A 46 -2.908 7.987 -9.189 1.00 0.00 N ATOM 734 CA GLU A 46 -4.025 8.687 -8.626 1.00 0.00 C ATOM 735 C GLU A 46 -4.521 7.887 -7.444 1.00 0.00 C ATOM 736 O GLU A 46 -5.547 7.214 -7.500 1.00 0.00 O ATOM 737 CB GLU A 46 -5.123 8.886 -9.659 1.00 0.00 C ATOM 738 CG GLU A 46 -4.679 9.684 -10.864 1.00 0.00 C ATOM 739 CD GLU A 46 -5.752 9.799 -11.893 1.00 0.00 C ATOM 740 OE1 GLU A 46 -6.595 10.705 -11.788 1.00 0.00 O ATOM 741 OE2 GLU A 46 -5.785 8.979 -12.835 1.00 0.00 O ATOM 0 H GLU A 46 -3.151 7.320 -9.921 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.721 9.682 -8.301 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.480 7.911 -9.990 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.966 9.392 -9.189 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.376 10.681 -10.545 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.803 9.211 -11.307 1.00 0.00 H new ATOM 748 N ASP A 47 -3.726 7.893 -6.412 1.00 0.00 N ATOM 749 CA ASP A 47 -3.988 7.117 -5.236 1.00 0.00 C ATOM 750 C ASP A 47 -4.934 7.845 -4.316 1.00 0.00 C ATOM 751 O ASP A 47 -5.948 7.294 -3.898 1.00 0.00 O ATOM 752 CB ASP A 47 -2.677 6.719 -4.525 1.00 0.00 C ATOM 753 CG ASP A 47 -1.825 5.743 -5.350 1.00 0.00 C ATOM 754 OD1 ASP A 47 -2.191 4.539 -5.452 1.00 0.00 O ATOM 755 OD2 ASP A 47 -0.782 6.150 -5.907 1.00 0.00 O ATOM 0 H ASP A 47 -2.869 8.443 -6.364 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.477 6.191 -5.539 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -2.095 7.617 -4.318 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -2.914 6.264 -3.563 1.00 0.00 H new ATOM 760 N VAL A 48 -4.644 9.089 -4.031 1.00 0.00 N ATOM 761 CA VAL A 48 -5.541 9.874 -3.186 1.00 0.00 C ATOM 762 C VAL A 48 -6.360 10.848 -4.011 1.00 0.00 C ATOM 763 O VAL A 48 -7.291 11.472 -3.506 1.00 0.00 O ATOM 764 CB VAL A 48 -4.804 10.636 -2.058 1.00 0.00 C ATOM 765 CG1 VAL A 48 -4.192 9.667 -1.069 1.00 0.00 C ATOM 766 CG2 VAL A 48 -3.740 11.555 -2.626 1.00 0.00 C ATOM 0 H VAL A 48 -3.814 9.583 -4.358 1.00 0.00 H new ATOM 0 HA VAL A 48 -6.205 9.153 -2.710 1.00 0.00 H new ATOM 0 HB VAL A 48 -5.537 11.249 -1.534 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.679 10.223 -0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.978 9.055 -0.626 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.478 9.024 -1.584 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -3.238 12.078 -1.812 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.011 10.967 -3.183 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.205 12.282 -3.292 1.00 0.00 H new ATOM 776 N ASP A 49 -6.010 10.969 -5.268 1.00 0.00 N ATOM 777 CA ASP A 49 -6.690 11.873 -6.175 1.00 0.00 C ATOM 778 C ASP A 49 -7.933 11.231 -6.676 1.00 0.00 C ATOM 779 O ASP A 49 -7.836 10.317 -7.503 1.00 0.00 O ATOM 780 CB ASP A 49 -5.814 12.281 -7.369 1.00 0.00 C ATOM 781 CG ASP A 49 -4.627 13.107 -6.983 1.00 0.00 C ATOM 782 OD1 ASP A 49 -3.535 12.544 -6.790 1.00 0.00 O ATOM 783 OD2 ASP A 49 -4.746 14.339 -6.866 1.00 0.00 O ATOM 784 OXT ASP A 49 -9.039 11.654 -6.279 1.00 0.00 O ATOM 0 H ASP A 49 -5.246 10.445 -5.695 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.922 12.779 -5.615 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.470 11.382 -7.881 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.421 12.841 -8.080 1.00 0.00 H new TER 789 ASP A 49