USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=2 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 Set 1.1: A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -21:sc= 0.809 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.546 K(o=-0.55,f=-3.5!) USER MOD Single : A 25 GLN : amide:sc= -1.76 X(o=-1.8,f=-2.2!) USER MOD Single : A 26 GLN : amide:sc= -1.61 K(o=-1.6,f=-3.5) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 42 GLN : amide:sc= -0.0243 X(o=-0.024,f=-0.49) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -12.342 5.156 5.886 1.00 0.00 N HETATM 2 CA PCA A 1 -12.011 6.439 5.279 1.00 0.00 C HETATM 3 CB PCA A 1 -10.514 6.617 5.427 1.00 0.00 C HETATM 4 CG PCA A 1 -10.018 5.416 6.202 1.00 0.00 C HETATM 5 CD PCA A 1 -11.278 4.606 6.466 1.00 0.00 C HETATM 6 OE PCA A 1 -11.283 3.562 7.137 1.00 0.00 O HETATM 7 C PCA A 1 -12.380 6.454 3.810 1.00 0.00 C HETATM 8 O PCA A 1 -12.843 5.438 3.276 1.00 0.00 O HETATM 0 H2 PCA A 1 -12.080 5.170 6.892 1.00 0.00 H new HETATM 0 HA PCA A 1 -12.564 7.243 5.765 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -10.031 6.677 4.452 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -10.283 7.543 5.954 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -9.288 4.844 5.629 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -9.532 5.713 7.131 1.00 0.00 H new ATOM 15 N ARG A 2 -12.168 7.581 3.166 1.00 0.00 N ATOM 16 CA ARG A 2 -12.438 7.736 1.746 1.00 0.00 C ATOM 17 C ARG A 2 -11.392 6.988 0.955 1.00 0.00 C ATOM 18 O ARG A 2 -10.267 7.461 0.803 1.00 0.00 O ATOM 19 CB ARG A 2 -12.413 9.206 1.355 1.00 0.00 C ATOM 20 CG ARG A 2 -13.516 10.036 1.976 1.00 0.00 C ATOM 21 CD ARG A 2 -13.291 11.514 1.727 1.00 0.00 C ATOM 22 NE ARG A 2 -13.146 11.828 0.301 1.00 0.00 N ATOM 23 CZ ARG A 2 -12.700 12.997 -0.177 1.00 0.00 C ATOM 24 NH1 ARG A 2 -12.479 14.018 0.651 1.00 0.00 N ATOM 25 NH2 ARG A 2 -12.501 13.149 -1.487 1.00 0.00 N ATOM 0 H ARG A 2 -11.802 8.422 3.612 1.00 0.00 H new ATOM 0 HA ARG A 2 -13.427 7.333 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.451 9.630 1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.484 9.282 0.270 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -14.479 9.736 1.561 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -13.558 9.847 3.049 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -14.128 12.080 2.137 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.396 11.837 2.260 1.00 0.00 H new ATOM 0 HE ARG A 2 -13.403 11.106 -0.373 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -12.650 13.910 1.651 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.139 14.907 0.285 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -12.688 12.375 -2.124 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -12.161 14.039 -1.851 1.00 0.00 H new ATOM 39 N GLY A 3 -11.745 5.821 0.479 1.00 0.00 N ATOM 40 CA GLY A 3 -10.799 4.999 -0.213 1.00 0.00 C ATOM 41 C GLY A 3 -9.845 4.413 0.769 1.00 0.00 C ATOM 42 O GLY A 3 -8.630 4.633 0.679 1.00 0.00 O ATOM 0 H GLY A 3 -12.681 5.423 0.560 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.316 4.206 -0.753 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.260 5.590 -0.953 1.00 0.00 H new ATOM 46 N SER A 4 -10.416 3.686 1.716 1.00 0.00 N ATOM 47 CA SER A 4 -9.717 3.123 2.848 1.00 0.00 C ATOM 48 C SER A 4 -8.507 2.270 2.406 1.00 0.00 C ATOM 49 O SER A 4 -8.683 1.172 1.854 1.00 0.00 O ATOM 50 CB SER A 4 -10.689 2.251 3.603 1.00 0.00 C ATOM 51 OG SER A 4 -11.960 2.883 3.737 1.00 0.00 O ATOM 0 H SER A 4 -11.412 3.467 1.713 1.00 0.00 H new ATOM 0 HA SER A 4 -9.339 3.934 3.471 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.807 1.300 3.083 1.00 0.00 H new ATOM 0 HB3 SER A 4 -10.287 2.026 4.591 1.00 0.00 H new ATOM 0 HG SER A 4 -11.859 3.850 3.615 1.00 0.00 H new ATOM 57 N PRO A 5 -7.271 2.752 2.657 1.00 0.00 N ATOM 58 CA PRO A 5 -6.054 2.062 2.237 1.00 0.00 C ATOM 59 C PRO A 5 -5.935 0.662 2.846 1.00 0.00 C ATOM 60 O PRO A 5 -5.587 -0.303 2.158 1.00 0.00 O ATOM 61 CB PRO A 5 -4.924 2.975 2.751 1.00 0.00 C ATOM 62 CG PRO A 5 -5.551 3.814 3.803 1.00 0.00 C ATOM 63 CD PRO A 5 -6.961 4.015 3.366 1.00 0.00 C ATOM 0 HA PRO A 5 -6.031 1.903 1.159 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.097 2.390 3.154 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.517 3.589 1.947 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.508 3.322 4.775 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.032 4.767 3.905 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.627 4.177 4.213 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.062 4.881 2.712 1.00 0.00 H new ATOM 71 N ARG A 6 -6.288 0.546 4.114 1.00 0.00 N ATOM 72 CA ARG A 6 -6.147 -0.709 4.834 1.00 0.00 C ATOM 73 C ARG A 6 -7.208 -1.690 4.390 1.00 0.00 C ATOM 74 O ARG A 6 -6.947 -2.874 4.279 1.00 0.00 O ATOM 75 CB ARG A 6 -6.246 -0.497 6.338 1.00 0.00 C ATOM 76 CG ARG A 6 -5.270 0.525 6.890 1.00 0.00 C ATOM 77 CD ARG A 6 -5.475 0.729 8.379 1.00 0.00 C ATOM 78 NE ARG A 6 -6.865 1.092 8.699 1.00 0.00 N ATOM 79 CZ ARG A 6 -7.255 1.944 9.659 1.00 0.00 C ATOM 80 NH1 ARG A 6 -6.357 2.586 10.409 1.00 0.00 N ATOM 81 NH2 ARG A 6 -8.549 2.155 9.859 1.00 0.00 N ATOM 0 H ARG A 6 -6.676 1.309 4.669 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.160 -1.113 4.607 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.261 -0.182 6.583 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.078 -1.450 6.839 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.248 0.195 6.703 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.399 1.474 6.369 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.207 -0.184 8.910 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.805 1.512 8.733 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.598 0.656 8.140 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.361 2.432 10.256 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.667 3.231 11.136 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.239 1.671 9.285 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.854 2.801 10.587 1.00 0.00 H new ATOM 95 N ALA A 7 -8.394 -1.184 4.089 1.00 0.00 N ATOM 96 CA ALA A 7 -9.482 -2.043 3.649 1.00 0.00 C ATOM 97 C ALA A 7 -9.147 -2.685 2.319 1.00 0.00 C ATOM 98 O ALA A 7 -9.356 -3.887 2.130 1.00 0.00 O ATOM 99 CB ALA A 7 -10.785 -1.284 3.561 1.00 0.00 C ATOM 0 H ALA A 7 -8.626 -0.192 4.141 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.607 -2.829 4.394 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.576 -1.956 3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.038 -0.881 4.542 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.682 -0.466 2.848 1.00 0.00 H new ATOM 105 N GLU A 8 -8.580 -1.888 1.409 1.00 0.00 N ATOM 106 CA GLU A 8 -8.153 -2.388 0.109 1.00 0.00 C ATOM 107 C GLU A 8 -7.022 -3.386 0.282 1.00 0.00 C ATOM 108 O GLU A 8 -6.940 -4.386 -0.433 1.00 0.00 O ATOM 109 CB GLU A 8 -7.718 -1.243 -0.807 1.00 0.00 C ATOM 110 CG GLU A 8 -8.831 -0.269 -1.139 1.00 0.00 C ATOM 111 CD GLU A 8 -10.009 -0.950 -1.791 1.00 0.00 C ATOM 112 OE1 GLU A 8 -10.975 -1.295 -1.093 1.00 0.00 O ATOM 113 OE2 GLU A 8 -9.994 -1.147 -3.016 1.00 0.00 O ATOM 0 H GLU A 8 -8.408 -0.893 1.554 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.000 -2.888 -0.360 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.902 -0.699 -0.331 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.325 -1.661 -1.734 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.160 0.228 -0.227 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.448 0.505 -1.804 1.00 0.00 H new ATOM 120 N TYR A 9 -6.163 -3.106 1.244 1.00 0.00 N ATOM 121 CA TYR A 9 -5.070 -3.985 1.613 1.00 0.00 C ATOM 122 C TYR A 9 -5.617 -5.364 2.005 1.00 0.00 C ATOM 123 O TYR A 9 -5.144 -6.402 1.511 1.00 0.00 O ATOM 124 CB TYR A 9 -4.293 -3.351 2.779 1.00 0.00 C ATOM 125 CG TYR A 9 -3.197 -4.198 3.367 1.00 0.00 C ATOM 126 CD1 TYR A 9 -1.931 -4.181 2.833 1.00 0.00 C ATOM 127 CD2 TYR A 9 -3.437 -5.003 4.473 1.00 0.00 C ATOM 128 CE1 TYR A 9 -0.927 -4.941 3.375 1.00 0.00 C ATOM 129 CE2 TYR A 9 -2.442 -5.771 5.023 1.00 0.00 C ATOM 130 CZ TYR A 9 -1.179 -5.738 4.468 1.00 0.00 C ATOM 131 OH TYR A 9 -0.160 -6.499 5.014 1.00 0.00 O ATOM 0 H TYR A 9 -6.206 -2.251 1.798 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.396 -4.118 0.767 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.858 -2.413 2.434 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.000 -3.102 3.571 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.724 -3.560 1.974 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.425 -5.025 4.908 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.063 -4.914 2.944 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.645 -6.395 5.881 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.503 -7.004 5.781 1.00 0.00 H new ATOM 141 N GLU A 10 -6.627 -5.358 2.857 1.00 0.00 N ATOM 142 CA GLU A 10 -7.253 -6.577 3.319 1.00 0.00 C ATOM 143 C GLU A 10 -7.935 -7.323 2.174 1.00 0.00 C ATOM 144 O GLU A 10 -7.737 -8.514 2.023 1.00 0.00 O ATOM 145 CB GLU A 10 -8.253 -6.299 4.419 1.00 0.00 C ATOM 146 CG GLU A 10 -7.680 -5.595 5.620 1.00 0.00 C ATOM 147 CD GLU A 10 -8.711 -5.379 6.680 1.00 0.00 C ATOM 148 OE1 GLU A 10 -8.788 -6.202 7.625 1.00 0.00 O ATOM 149 OE2 GLU A 10 -9.482 -4.409 6.591 1.00 0.00 O ATOM 0 H GLU A 10 -7.033 -4.507 3.246 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.461 -7.209 3.720 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.063 -5.695 4.012 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.691 -7.243 4.742 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.857 -6.182 6.027 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.265 -4.634 5.315 1.00 0.00 H new ATOM 156 N VAL A 11 -8.709 -6.610 1.351 1.00 0.00 N ATOM 157 CA VAL A 11 -9.411 -7.240 0.216 1.00 0.00 C ATOM 158 C VAL A 11 -8.403 -7.894 -0.738 1.00 0.00 C ATOM 159 O VAL A 11 -8.586 -9.038 -1.173 1.00 0.00 O ATOM 160 CB VAL A 11 -10.300 -6.225 -0.571 1.00 0.00 C ATOM 161 CG1 VAL A 11 -11.004 -6.902 -1.736 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.330 -5.595 0.343 1.00 0.00 C ATOM 0 H VAL A 11 -8.868 -5.607 1.443 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.070 -8.001 0.633 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.643 -5.448 -0.961 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.616 -6.172 -2.266 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.262 -7.317 -2.418 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.640 -7.704 -1.361 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.939 -4.891 -0.225 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.969 -6.372 0.761 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.824 -5.067 1.152 1.00 0.00 H new ATOM 172 N CYS A 12 -7.321 -7.180 -0.994 1.00 0.00 N ATOM 173 CA CYS A 12 -6.239 -7.644 -1.853 1.00 0.00 C ATOM 174 C CYS A 12 -5.673 -8.981 -1.359 1.00 0.00 C ATOM 175 O CYS A 12 -5.530 -9.939 -2.138 1.00 0.00 O ATOM 176 CB CYS A 12 -5.129 -6.581 -1.896 1.00 0.00 C ATOM 177 SG CYS A 12 -3.652 -7.029 -2.866 1.00 0.00 S ATOM 0 H CYS A 12 -7.164 -6.249 -0.607 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.635 -7.801 -2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.546 -5.661 -2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.819 -6.363 -0.874 1.00 0.00 H new ATOM 182 N ARG A 13 -5.403 -9.066 -0.062 1.00 0.00 N ATOM 183 CA ARG A 13 -4.817 -10.266 0.495 1.00 0.00 C ATOM 184 C ARG A 13 -5.867 -11.369 0.652 1.00 0.00 C ATOM 185 O ARG A 13 -5.563 -12.541 0.458 1.00 0.00 O ATOM 186 CB ARG A 13 -4.071 -9.978 1.819 1.00 0.00 C ATOM 187 CG ARG A 13 -4.953 -9.573 2.989 1.00 0.00 C ATOM 188 CD ARG A 13 -4.138 -9.139 4.201 1.00 0.00 C ATOM 189 NE ARG A 13 -3.223 -10.184 4.691 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.596 -10.151 5.883 1.00 0.00 C ATOM 191 NH1 ARG A 13 -2.830 -9.156 6.735 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.753 -11.114 6.222 1.00 0.00 N ATOM 0 H ARG A 13 -5.581 -8.323 0.614 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.069 -10.629 -0.210 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.509 -10.868 2.101 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.344 -9.185 1.642 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.608 -8.757 2.683 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.594 -10.410 3.265 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.560 -8.251 3.943 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.817 -8.855 5.004 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.052 -10.988 4.087 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.486 -8.415 6.486 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.354 -9.134 7.637 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.575 -11.886 5.579 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.281 -11.084 7.126 1.00 0.00 H new ATOM 206 N LEU A 14 -7.110 -10.974 0.941 1.00 0.00 N ATOM 207 CA LEU A 14 -8.227 -11.911 1.111 1.00 0.00 C ATOM 208 C LEU A 14 -8.426 -12.738 -0.145 1.00 0.00 C ATOM 209 O LEU A 14 -8.635 -13.951 -0.078 1.00 0.00 O ATOM 210 CB LEU A 14 -9.523 -11.158 1.447 1.00 0.00 C ATOM 211 CG LEU A 14 -10.776 -12.019 1.657 1.00 0.00 C ATOM 212 CD1 LEU A 14 -10.596 -12.967 2.832 1.00 0.00 C ATOM 213 CD2 LEU A 14 -12.002 -11.142 1.854 1.00 0.00 C ATOM 0 H LEU A 14 -7.372 -9.996 1.064 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.983 -12.577 1.939 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.354 -10.574 2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.725 -10.450 0.643 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.926 -12.621 0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.498 -13.565 2.959 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.748 -13.625 2.642 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.412 -12.391 3.739 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -12.880 -11.771 2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.859 -10.508 2.729 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.147 -10.517 0.973 1.00 0.00 H new ATOM 225 N ARG A 15 -8.317 -12.080 -1.290 1.00 0.00 N ATOM 226 CA ARG A 15 -8.455 -12.737 -2.582 1.00 0.00 C ATOM 227 C ARG A 15 -7.405 -13.825 -2.756 1.00 0.00 C ATOM 228 O ARG A 15 -7.673 -14.866 -3.354 1.00 0.00 O ATOM 229 CB ARG A 15 -8.389 -11.724 -3.718 1.00 0.00 C ATOM 230 CG ARG A 15 -9.548 -10.753 -3.718 1.00 0.00 C ATOM 231 CD ARG A 15 -9.405 -9.710 -4.802 1.00 0.00 C ATOM 232 NE ARG A 15 -10.526 -8.770 -4.795 1.00 0.00 N ATOM 233 CZ ARG A 15 -10.508 -7.534 -5.307 1.00 0.00 C ATOM 234 NH1 ARG A 15 -9.399 -7.057 -5.885 1.00 0.00 N ATOM 235 NH2 ARG A 15 -11.595 -6.773 -5.228 1.00 0.00 N ATOM 0 H ARG A 15 -8.131 -11.079 -1.350 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.435 -13.212 -2.614 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.456 -11.166 -3.645 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.369 -12.255 -4.669 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.480 -11.300 -3.860 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.611 -10.262 -2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.471 -9.165 -4.663 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.346 -10.200 -5.774 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.395 -9.084 -4.363 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.561 -7.637 -5.937 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -9.392 -6.114 -6.274 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.437 -7.132 -4.779 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.587 -5.830 -5.617 1.00 0.00 H new ATOM 249 N CYS A 16 -6.229 -13.598 -2.209 1.00 0.00 N ATOM 250 CA CYS A 16 -5.186 -14.595 -2.236 1.00 0.00 C ATOM 251 C CYS A 16 -5.514 -15.707 -1.272 1.00 0.00 C ATOM 252 O CYS A 16 -5.430 -16.863 -1.623 1.00 0.00 O ATOM 253 CB CYS A 16 -3.842 -14.003 -1.860 1.00 0.00 C ATOM 254 SG CYS A 16 -3.177 -12.789 -3.022 1.00 0.00 S ATOM 0 H CYS A 16 -5.974 -12.729 -1.740 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.126 -14.981 -3.254 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.933 -13.532 -0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.122 -14.815 -1.758 1.00 0.00 H new ATOM 259 N GLN A 17 -5.936 -15.332 -0.070 1.00 0.00 N ATOM 260 CA GLN A 17 -6.248 -16.276 1.005 1.00 0.00 C ATOM 261 C GLN A 17 -7.317 -17.277 0.592 1.00 0.00 C ATOM 262 O GLN A 17 -7.244 -18.462 0.935 1.00 0.00 O ATOM 263 CB GLN A 17 -6.707 -15.528 2.257 1.00 0.00 C ATOM 264 CG GLN A 17 -5.674 -14.573 2.821 1.00 0.00 C ATOM 265 CD GLN A 17 -6.180 -13.825 4.025 1.00 0.00 C ATOM 266 OE1 GLN A 17 -6.763 -12.751 3.905 1.00 0.00 O ATOM 267 NE2 GLN A 17 -5.957 -14.367 5.183 1.00 0.00 N ATOM 0 H GLN A 17 -6.074 -14.356 0.192 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.333 -16.828 1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.613 -14.969 2.022 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.972 -16.255 3.025 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.778 -15.131 3.094 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.383 -13.860 2.050 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.469 -15.261 5.242 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.270 -13.899 6.034 1.00 0.00 H new ATOM 276 N VAL A 18 -8.304 -16.808 -0.126 1.00 0.00 N ATOM 277 CA VAL A 18 -9.381 -17.660 -0.552 1.00 0.00 C ATOM 278 C VAL A 18 -9.029 -18.450 -1.841 1.00 0.00 C ATOM 279 O VAL A 18 -9.496 -19.580 -2.026 1.00 0.00 O ATOM 280 CB VAL A 18 -10.716 -16.867 -0.699 1.00 0.00 C ATOM 281 CG1 VAL A 18 -10.617 -15.823 -1.768 1.00 0.00 C ATOM 282 CG2 VAL A 18 -11.904 -17.786 -0.936 1.00 0.00 C ATOM 0 H VAL A 18 -8.383 -15.837 -0.428 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.531 -18.400 0.234 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.888 -16.359 0.250 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.564 -15.289 -1.844 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.823 -15.119 -1.517 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.391 -16.299 -2.722 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.812 -17.190 -1.032 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.746 -18.356 -1.851 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.007 -18.471 -0.095 1.00 0.00 H new ATOM 292 N ALA A 19 -8.188 -17.883 -2.707 1.00 0.00 N ATOM 293 CA ALA A 19 -7.837 -18.550 -3.971 1.00 0.00 C ATOM 294 C ALA A 19 -6.668 -19.519 -3.815 1.00 0.00 C ATOM 295 O ALA A 19 -6.598 -20.544 -4.505 1.00 0.00 O ATOM 296 CB ALA A 19 -7.545 -17.539 -5.059 1.00 0.00 C ATOM 0 H ALA A 19 -7.741 -16.977 -2.564 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.707 -19.138 -4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.289 -18.061 -5.981 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.426 -16.919 -5.226 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.710 -16.908 -4.755 1.00 0.00 H new ATOM 302 N GLU A 20 -5.751 -19.185 -2.945 1.00 0.00 N ATOM 303 CA GLU A 20 -4.594 -20.000 -2.673 1.00 0.00 C ATOM 304 C GLU A 20 -4.494 -20.212 -1.182 1.00 0.00 C ATOM 305 O GLU A 20 -4.256 -19.274 -0.428 1.00 0.00 O ATOM 306 CB GLU A 20 -3.308 -19.332 -3.177 1.00 0.00 C ATOM 307 CG GLU A 20 -3.265 -19.084 -4.673 1.00 0.00 C ATOM 308 CD GLU A 20 -1.952 -18.500 -5.116 1.00 0.00 C ATOM 309 OE1 GLU A 20 -1.820 -17.261 -5.161 1.00 0.00 O ATOM 310 OE2 GLU A 20 -1.020 -19.281 -5.442 1.00 0.00 O ATOM 0 H GLU A 20 -5.787 -18.326 -2.396 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.706 -20.951 -3.193 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.184 -18.380 -2.661 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.458 -19.957 -2.902 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.439 -20.022 -5.200 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.073 -18.408 -4.951 1.00 0.00 H new ATOM 317 N ARG A 21 -4.652 -21.435 -0.756 1.00 0.00 N ATOM 318 CA ARG A 21 -4.625 -21.748 0.665 1.00 0.00 C ATOM 319 C ARG A 21 -3.211 -21.985 1.165 1.00 0.00 C ATOM 320 O ARG A 21 -3.006 -22.430 2.295 1.00 0.00 O ATOM 321 CB ARG A 21 -5.530 -22.935 0.980 1.00 0.00 C ATOM 322 CG ARG A 21 -6.996 -22.663 0.691 1.00 0.00 C ATOM 323 CD ARG A 21 -7.867 -23.867 0.992 1.00 0.00 C ATOM 324 NE ARG A 21 -7.818 -24.271 2.409 1.00 0.00 N ATOM 325 CZ ARG A 21 -8.835 -24.844 3.076 1.00 0.00 C ATOM 326 NH1 ARG A 21 -10.005 -25.032 2.479 1.00 0.00 N ATOM 327 NH2 ARG A 21 -8.672 -25.219 4.336 1.00 0.00 N ATOM 0 H ARG A 21 -4.802 -22.239 -1.365 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.011 -20.879 1.198 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.205 -23.796 0.396 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.417 -23.201 2.031 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.332 -21.815 1.287 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.113 -22.383 -0.356 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.898 -23.641 0.719 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.549 -24.704 0.370 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.951 -24.104 2.920 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.136 -24.741 1.510 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.774 -25.467 2.989 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.775 -25.073 4.800 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.443 -25.654 4.843 1.00 0.00 H new ATOM 341 N GLY A 22 -2.248 -21.672 0.331 1.00 0.00 N ATOM 342 CA GLY A 22 -0.883 -21.790 0.727 1.00 0.00 C ATOM 343 C GLY A 22 -0.484 -20.591 1.534 1.00 0.00 C ATOM 344 O GLY A 22 -0.786 -19.446 1.156 1.00 0.00 O ATOM 0 H GLY A 22 -2.393 -21.336 -0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.742 -22.698 1.313 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.245 -21.876 -0.153 1.00 0.00 H new ATOM 348 N VAL A 23 0.238 -20.832 2.593 1.00 0.00 N ATOM 349 CA VAL A 23 0.606 -19.795 3.525 1.00 0.00 C ATOM 350 C VAL A 23 1.651 -18.881 2.907 1.00 0.00 C ATOM 351 O VAL A 23 1.546 -17.669 2.995 1.00 0.00 O ATOM 352 CB VAL A 23 1.128 -20.395 4.860 1.00 0.00 C ATOM 353 CG1 VAL A 23 1.407 -19.307 5.883 1.00 0.00 C ATOM 354 CG2 VAL A 23 0.131 -21.399 5.420 1.00 0.00 C ATOM 0 H VAL A 23 0.591 -21.757 2.838 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.286 -19.210 3.750 1.00 0.00 H new ATOM 0 HB VAL A 23 2.066 -20.909 4.648 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.771 -19.760 6.806 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.161 -18.624 5.492 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.489 -18.755 6.087 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.513 -21.809 6.355 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.821 -20.902 5.604 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.014 -22.207 4.702 1.00 0.00 H new ATOM 364 N GLU A 24 2.609 -19.473 2.212 1.00 0.00 N ATOM 365 CA GLU A 24 3.692 -18.728 1.572 1.00 0.00 C ATOM 366 C GLU A 24 3.149 -17.774 0.515 1.00 0.00 C ATOM 367 O GLU A 24 3.623 -16.650 0.377 1.00 0.00 O ATOM 368 CB GLU A 24 4.693 -19.682 0.933 1.00 0.00 C ATOM 369 CG GLU A 24 5.410 -20.582 1.917 1.00 0.00 C ATOM 370 CD GLU A 24 6.284 -19.815 2.869 1.00 0.00 C ATOM 371 OE1 GLU A 24 7.406 -19.426 2.479 1.00 0.00 O ATOM 372 OE2 GLU A 24 5.887 -19.604 4.024 1.00 0.00 O ATOM 0 H GLU A 24 2.662 -20.482 2.073 1.00 0.00 H new ATOM 0 HA GLU A 24 4.195 -18.145 2.344 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.172 -20.302 0.204 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.433 -19.100 0.385 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.675 -21.153 2.484 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.019 -21.301 1.369 1.00 0.00 H new ATOM 379 N GLN A 25 2.129 -18.217 -0.198 1.00 0.00 N ATOM 380 CA GLN A 25 1.516 -17.409 -1.237 1.00 0.00 C ATOM 381 C GLN A 25 0.828 -16.205 -0.625 1.00 0.00 C ATOM 382 O GLN A 25 0.917 -15.088 -1.137 1.00 0.00 O ATOM 383 CB GLN A 25 0.523 -18.210 -2.086 1.00 0.00 C ATOM 384 CG GLN A 25 1.135 -19.281 -2.989 1.00 0.00 C ATOM 385 CD GLN A 25 1.638 -20.511 -2.263 1.00 0.00 C ATOM 386 OE1 GLN A 25 0.885 -21.462 -2.052 1.00 0.00 O ATOM 387 NE2 GLN A 25 2.895 -20.536 -1.932 1.00 0.00 N ATOM 0 H GLN A 25 1.706 -19.137 -0.075 1.00 0.00 H new ATOM 0 HA GLN A 25 2.314 -17.075 -1.900 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.193 -18.690 -1.419 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.039 -17.514 -2.709 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.389 -19.588 -3.722 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.963 -18.839 -3.543 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.489 -19.729 -2.123 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.287 -21.363 -1.482 1.00 0.00 H new ATOM 396 N GLN A 26 0.173 -16.432 0.488 1.00 0.00 N ATOM 397 CA GLN A 26 -0.492 -15.372 1.211 1.00 0.00 C ATOM 398 C GLN A 26 0.534 -14.434 1.838 1.00 0.00 C ATOM 399 O GLN A 26 0.311 -13.224 1.914 1.00 0.00 O ATOM 400 CB GLN A 26 -1.427 -15.958 2.249 1.00 0.00 C ATOM 401 CG GLN A 26 -2.571 -16.738 1.634 1.00 0.00 C ATOM 402 CD GLN A 26 -3.426 -17.433 2.659 1.00 0.00 C ATOM 403 OE1 GLN A 26 -3.559 -16.980 3.791 1.00 0.00 O ATOM 404 NE2 GLN A 26 -4.036 -18.509 2.268 1.00 0.00 N ATOM 0 H GLN A 26 0.085 -17.353 0.918 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.092 -14.784 0.517 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.862 -16.613 2.912 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.831 -15.153 2.864 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.193 -16.060 1.049 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.169 -17.478 0.942 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.901 -18.856 1.318 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.651 -19.008 2.910 1.00 0.00 H new ATOM 413 N ARG A 27 1.664 -14.995 2.247 1.00 0.00 N ATOM 414 CA ARG A 27 2.779 -14.217 2.771 1.00 0.00 C ATOM 415 C ARG A 27 3.348 -13.302 1.697 1.00 0.00 C ATOM 416 O ARG A 27 3.735 -12.162 1.977 1.00 0.00 O ATOM 417 CB ARG A 27 3.864 -15.119 3.370 1.00 0.00 C ATOM 418 CG ARG A 27 3.432 -15.791 4.659 1.00 0.00 C ATOM 419 CD ARG A 27 4.492 -16.719 5.223 1.00 0.00 C ATOM 420 NE ARG A 27 4.122 -17.173 6.566 1.00 0.00 N ATOM 421 CZ ARG A 27 4.545 -18.285 7.174 1.00 0.00 C ATOM 422 NH1 ARG A 27 5.232 -19.204 6.519 1.00 0.00 N ATOM 423 NH2 ARG A 27 4.229 -18.491 8.433 1.00 0.00 N ATOM 0 H ARG A 27 1.834 -16.001 2.225 1.00 0.00 H new ATOM 0 HA ARG A 27 2.400 -13.593 3.580 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.136 -15.883 2.642 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.759 -14.526 3.558 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.193 -15.027 5.399 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.518 -16.357 4.479 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.617 -17.579 4.565 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.452 -16.203 5.260 1.00 0.00 H new ATOM 0 HE ARG A 27 3.477 -16.581 7.089 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.448 -19.071 5.531 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.546 -20.046 7.001 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.666 -17.805 8.936 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.547 -19.337 8.907 1.00 0.00 H new ATOM 437 N LYS A 28 3.386 -13.784 0.469 1.00 0.00 N ATOM 438 CA LYS A 28 3.800 -12.945 -0.634 1.00 0.00 C ATOM 439 C LYS A 28 2.760 -11.879 -0.897 1.00 0.00 C ATOM 440 O LYS A 28 3.096 -10.719 -1.061 1.00 0.00 O ATOM 441 CB LYS A 28 4.083 -13.742 -1.905 1.00 0.00 C ATOM 442 CG LYS A 28 5.290 -14.647 -1.807 1.00 0.00 C ATOM 443 CD LYS A 28 5.594 -15.294 -3.142 1.00 0.00 C ATOM 444 CE LYS A 28 6.843 -16.144 -3.062 1.00 0.00 C ATOM 445 NZ LYS A 28 7.192 -16.728 -4.366 1.00 0.00 N ATOM 0 H LYS A 28 3.138 -14.740 0.214 1.00 0.00 H new ATOM 0 HA LYS A 28 4.738 -12.472 -0.344 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.208 -14.345 -2.146 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.229 -13.047 -2.732 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.154 -14.072 -1.473 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.111 -15.418 -1.058 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.750 -15.910 -3.452 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.722 -14.524 -3.902 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.673 -15.537 -2.702 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.693 -16.942 -2.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.053 -17.303 -4.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.410 -17.328 -4.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.360 -15.966 -5.054 1.00 0.00 H new ATOM 459 N CYS A 29 1.497 -12.271 -0.900 1.00 0.00 N ATOM 460 CA CYS A 29 0.401 -11.335 -1.123 1.00 0.00 C ATOM 461 C CYS A 29 0.363 -10.196 -0.124 1.00 0.00 C ATOM 462 O CYS A 29 0.206 -9.049 -0.523 1.00 0.00 O ATOM 463 CB CYS A 29 -0.940 -12.033 -1.189 1.00 0.00 C ATOM 464 SG CYS A 29 -1.193 -12.978 -2.709 1.00 0.00 S ATOM 0 H CYS A 29 1.201 -13.236 -0.750 1.00 0.00 H new ATOM 0 HA CYS A 29 0.604 -10.890 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.033 -12.704 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.732 -11.289 -1.098 1.00 0.00 H new ATOM 469 N GLU A 30 0.541 -10.485 1.167 1.00 0.00 N ATOM 470 CA GLU A 30 0.537 -9.421 2.160 1.00 0.00 C ATOM 471 C GLU A 30 1.678 -8.435 1.907 1.00 0.00 C ATOM 472 O GLU A 30 1.536 -7.248 2.157 1.00 0.00 O ATOM 473 CB GLU A 30 0.512 -9.961 3.605 1.00 0.00 C ATOM 474 CG GLU A 30 1.638 -10.905 3.960 1.00 0.00 C ATOM 475 CD GLU A 30 1.498 -11.492 5.347 1.00 0.00 C ATOM 476 OE1 GLU A 30 2.143 -10.986 6.303 1.00 0.00 O ATOM 477 OE2 GLU A 30 0.751 -12.467 5.513 1.00 0.00 O ATOM 0 H GLU A 30 0.686 -11.424 1.538 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.395 -8.866 2.047 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.538 -9.115 4.292 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.436 -10.474 3.767 1.00 0.00 H new ATOM 0 HG2 GLU A 30 1.671 -11.714 3.230 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.587 -10.373 3.890 1.00 0.00 H new ATOM 484 N GLN A 31 2.775 -8.930 1.329 1.00 0.00 N ATOM 485 CA GLN A 31 3.876 -8.068 0.945 1.00 0.00 C ATOM 486 C GLN A 31 3.479 -7.258 -0.289 1.00 0.00 C ATOM 487 O GLN A 31 3.527 -6.046 -0.267 1.00 0.00 O ATOM 488 CB GLN A 31 5.155 -8.861 0.639 1.00 0.00 C ATOM 489 CG GLN A 31 6.340 -7.964 0.272 1.00 0.00 C ATOM 490 CD GLN A 31 7.560 -8.723 -0.206 1.00 0.00 C ATOM 491 OE1 GLN A 31 7.802 -9.862 0.182 1.00 0.00 O ATOM 492 NE2 GLN A 31 8.334 -8.106 -1.058 1.00 0.00 N ATOM 0 H GLN A 31 2.917 -9.918 1.121 1.00 0.00 H new ATOM 0 HA GLN A 31 4.087 -7.409 1.787 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.418 -9.465 1.507 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.961 -9.551 -0.182 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.029 -7.268 -0.507 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.614 -7.367 1.142 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.106 -7.159 -1.361 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.167 -8.571 -1.420 1.00 0.00 H new ATOM 501 N VAL A 32 3.038 -7.956 -1.338 1.00 0.00 N ATOM 502 CA VAL A 32 2.658 -7.337 -2.622 1.00 0.00 C ATOM 503 C VAL A 32 1.603 -6.251 -2.425 1.00 0.00 C ATOM 504 O VAL A 32 1.729 -5.130 -2.952 1.00 0.00 O ATOM 505 CB VAL A 32 2.125 -8.394 -3.632 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.681 -7.741 -4.933 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.183 -9.436 -3.917 1.00 0.00 C ATOM 0 H VAL A 32 2.932 -8.970 -1.327 1.00 0.00 H new ATOM 0 HA VAL A 32 3.562 -6.885 -3.030 1.00 0.00 H new ATOM 0 HB VAL A 32 1.260 -8.877 -3.178 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.314 -8.506 -5.617 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.885 -7.026 -4.728 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.526 -7.223 -5.387 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.792 -10.167 -4.625 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.064 -8.954 -4.342 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.457 -9.940 -2.990 1.00 0.00 H new ATOM 517 N CYS A 33 0.591 -6.564 -1.651 1.00 0.00 N ATOM 518 CA CYS A 33 -0.467 -5.624 -1.381 1.00 0.00 C ATOM 519 C CYS A 33 0.076 -4.430 -0.592 1.00 0.00 C ATOM 520 O CYS A 33 -0.306 -3.281 -0.841 1.00 0.00 O ATOM 521 CB CYS A 33 -1.634 -6.297 -0.637 1.00 0.00 C ATOM 522 SG CYS A 33 -2.348 -7.767 -1.489 1.00 0.00 S ATOM 0 H CYS A 33 0.479 -7.470 -1.195 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.855 -5.261 -2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.290 -6.599 0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.424 -5.561 -0.488 1.00 0.00 H new ATOM 527 N GLU A 34 1.032 -4.695 0.294 1.00 0.00 N ATOM 528 CA GLU A 34 1.617 -3.659 1.119 1.00 0.00 C ATOM 529 C GLU A 34 2.536 -2.778 0.281 1.00 0.00 C ATOM 530 O GLU A 34 2.721 -1.616 0.583 1.00 0.00 O ATOM 531 CB GLU A 34 2.397 -4.262 2.277 1.00 0.00 C ATOM 532 CG GLU A 34 2.702 -3.281 3.386 1.00 0.00 C ATOM 533 CD GLU A 34 3.358 -3.952 4.542 1.00 0.00 C ATOM 534 OE1 GLU A 34 2.638 -4.462 5.441 1.00 0.00 O ATOM 535 OE2 GLU A 34 4.599 -4.024 4.566 1.00 0.00 O ATOM 0 H GLU A 34 1.415 -5.626 0.455 1.00 0.00 H new ATOM 0 HA GLU A 34 0.808 -3.052 1.526 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.830 -5.096 2.689 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.334 -4.670 1.898 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.350 -2.491 3.007 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.779 -2.805 3.716 1.00 0.00 H new ATOM 542 N GLU A 35 3.096 -3.341 -0.781 1.00 0.00 N ATOM 543 CA GLU A 35 3.954 -2.596 -1.685 1.00 0.00 C ATOM 544 C GLU A 35 3.170 -1.496 -2.374 1.00 0.00 C ATOM 545 O GLU A 35 3.680 -0.395 -2.565 1.00 0.00 O ATOM 546 CB GLU A 35 4.645 -3.512 -2.695 1.00 0.00 C ATOM 547 CG GLU A 35 5.520 -4.554 -2.035 1.00 0.00 C ATOM 548 CD GLU A 35 6.327 -5.360 -3.005 1.00 0.00 C ATOM 549 OE1 GLU A 35 7.535 -5.076 -3.155 1.00 0.00 O ATOM 550 OE2 GLU A 35 5.789 -6.290 -3.628 1.00 0.00 O ATOM 0 H GLU A 35 2.968 -4.320 -1.037 1.00 0.00 H new ATOM 0 HA GLU A 35 4.742 -2.131 -1.093 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.890 -4.010 -3.303 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.252 -2.909 -3.370 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.195 -4.060 -1.336 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.892 -5.226 -1.451 1.00 0.00 H new ATOM 557 N ARG A 36 1.918 -1.784 -2.703 1.00 0.00 N ATOM 558 CA ARG A 36 1.024 -0.775 -3.268 1.00 0.00 C ATOM 559 C ARG A 36 0.760 0.294 -2.222 1.00 0.00 C ATOM 560 O ARG A 36 0.826 1.494 -2.491 1.00 0.00 O ATOM 561 CB ARG A 36 -0.302 -1.400 -3.700 1.00 0.00 C ATOM 562 CG ARG A 36 -1.337 -0.369 -4.127 1.00 0.00 C ATOM 563 CD ARG A 36 -2.635 -1.006 -4.550 1.00 0.00 C ATOM 564 NE ARG A 36 -3.212 -1.880 -3.512 1.00 0.00 N ATOM 565 CZ ARG A 36 -4.523 -2.097 -3.353 1.00 0.00 C ATOM 566 NH1 ARG A 36 -5.405 -1.323 -3.962 1.00 0.00 N ATOM 567 NH2 ARG A 36 -4.943 -3.080 -2.561 1.00 0.00 N ATOM 0 H ARG A 36 1.496 -2.706 -2.590 1.00 0.00 H new ATOM 0 HA ARG A 36 1.500 -0.337 -4.145 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.121 -2.088 -4.526 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.704 -1.990 -2.876 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.524 0.319 -3.302 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.939 0.223 -4.951 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.353 -0.225 -4.799 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.469 -1.588 -5.457 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.570 -2.350 -2.874 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.087 -0.557 -4.556 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.403 -1.492 -3.838 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.266 -3.668 -2.075 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.942 -3.246 -2.440 1.00 0.00 H new ATOM 581 N LEU A 37 0.496 -0.163 -1.019 1.00 0.00 N ATOM 582 CA LEU A 37 0.256 0.707 0.119 1.00 0.00 C ATOM 583 C LEU A 37 1.473 1.579 0.405 1.00 0.00 C ATOM 584 O LEU A 37 1.338 2.731 0.781 1.00 0.00 O ATOM 585 CB LEU A 37 -0.154 -0.121 1.353 1.00 0.00 C ATOM 586 CG LEU A 37 -1.652 -0.470 1.509 1.00 0.00 C ATOM 587 CD1 LEU A 37 -2.434 0.772 1.824 1.00 0.00 C ATOM 588 CD2 LEU A 37 -2.232 -1.127 0.262 1.00 0.00 C ATOM 0 H LEU A 37 0.440 -1.157 -0.797 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.570 1.375 -0.123 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.409 -1.054 1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.160 0.424 2.244 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.730 -1.187 2.326 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.489 0.520 1.933 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.067 1.207 2.754 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.315 1.492 1.015 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.286 -1.351 0.426 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.132 -0.449 -0.586 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.693 -2.051 0.053 1.00 0.00 H new ATOM 600 N ARG A 38 2.646 1.030 0.166 1.00 0.00 N ATOM 601 CA ARG A 38 3.897 1.728 0.361 1.00 0.00 C ATOM 602 C ARG A 38 4.055 2.847 -0.663 1.00 0.00 C ATOM 603 O ARG A 38 4.607 3.878 -0.353 1.00 0.00 O ATOM 604 CB ARG A 38 5.076 0.760 0.283 1.00 0.00 C ATOM 605 CG ARG A 38 6.409 1.377 0.663 1.00 0.00 C ATOM 606 CD ARG A 38 7.523 0.366 0.567 1.00 0.00 C ATOM 607 NE ARG A 38 8.791 0.896 1.063 1.00 0.00 N ATOM 608 CZ ARG A 38 9.925 0.201 1.166 1.00 0.00 C ATOM 609 NH1 ARG A 38 9.989 -1.044 0.704 1.00 0.00 N ATOM 610 NH2 ARG A 38 10.994 0.760 1.713 1.00 0.00 N ATOM 0 H ARG A 38 2.757 0.075 -0.173 1.00 0.00 H new ATOM 0 HA ARG A 38 3.885 2.172 1.356 1.00 0.00 H new ATOM 0 HB2 ARG A 38 4.880 -0.088 0.939 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.145 0.369 -0.732 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.622 2.221 0.007 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.356 1.768 1.679 1.00 0.00 H new ATOM 0 HD2 ARG A 38 7.255 -0.523 1.137 1.00 0.00 H new ATOM 0 HD3 ARG A 38 7.642 0.056 -0.471 1.00 0.00 H new ATOM 0 HE ARG A 38 8.811 1.874 1.353 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.170 -1.470 0.270 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.857 -1.574 0.784 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.949 1.720 2.055 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.862 0.230 1.793 1.00 0.00 H new ATOM 624 N GLU A 39 3.536 2.649 -1.874 1.00 0.00 N ATOM 625 CA GLU A 39 3.597 3.695 -2.894 1.00 0.00 C ATOM 626 C GLU A 39 2.688 4.844 -2.494 1.00 0.00 C ATOM 627 O GLU A 39 2.996 6.017 -2.726 1.00 0.00 O ATOM 628 CB GLU A 39 3.217 3.169 -4.277 1.00 0.00 C ATOM 629 CG GLU A 39 4.137 2.084 -4.800 1.00 0.00 C ATOM 630 CD GLU A 39 5.594 2.504 -4.836 1.00 0.00 C ATOM 631 OE1 GLU A 39 6.006 3.254 -5.754 1.00 0.00 O ATOM 632 OE2 GLU A 39 6.371 2.060 -3.960 1.00 0.00 O ATOM 0 H GLU A 39 3.076 1.788 -2.170 1.00 0.00 H new ATOM 0 HA GLU A 39 4.627 4.046 -2.958 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.199 2.781 -4.239 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.215 4.000 -4.982 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.036 1.198 -4.174 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.822 1.802 -5.805 1.00 0.00 H new ATOM 639 N ARG A 40 1.580 4.503 -1.854 1.00 0.00 N ATOM 640 CA ARG A 40 0.674 5.502 -1.313 1.00 0.00 C ATOM 641 C ARG A 40 1.378 6.241 -0.175 1.00 0.00 C ATOM 642 O ARG A 40 1.360 7.456 -0.112 1.00 0.00 O ATOM 643 CB ARG A 40 -0.643 4.856 -0.845 1.00 0.00 C ATOM 644 CG ARG A 40 -1.442 4.226 -1.983 1.00 0.00 C ATOM 645 CD ARG A 40 -2.697 3.498 -1.504 1.00 0.00 C ATOM 646 NE ARG A 40 -3.688 4.385 -0.857 1.00 0.00 N ATOM 647 CZ ARG A 40 -5.028 4.167 -0.841 1.00 0.00 C ATOM 648 NH1 ARG A 40 -5.552 3.164 -1.544 1.00 0.00 N ATOM 649 NH2 ARG A 40 -5.840 4.970 -0.144 1.00 0.00 N ATOM 0 H ARG A 40 1.287 3.539 -1.697 1.00 0.00 H new ATOM 0 HA ARG A 40 0.411 6.219 -2.091 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.421 4.092 -0.100 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.256 5.612 -0.354 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.728 5.003 -2.691 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.805 3.524 -2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.166 3.003 -2.354 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.407 2.717 -0.801 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.339 5.221 -0.389 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.946 2.557 -2.096 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.559 3.003 -1.530 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.454 5.754 0.382 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.845 4.798 -0.138 1.00 0.00 H new ATOM 663 N GLU A 41 2.088 5.486 0.655 1.00 0.00 N ATOM 664 CA GLU A 41 2.876 6.033 1.767 1.00 0.00 C ATOM 665 C GLU A 41 4.097 6.825 1.282 1.00 0.00 C ATOM 666 O GLU A 41 4.685 7.604 2.038 1.00 0.00 O ATOM 667 CB GLU A 41 3.346 4.917 2.676 1.00 0.00 C ATOM 668 CG GLU A 41 2.248 4.228 3.447 1.00 0.00 C ATOM 669 CD GLU A 41 1.526 5.180 4.345 1.00 0.00 C ATOM 670 OE1 GLU A 41 0.319 5.381 4.169 1.00 0.00 O ATOM 671 OE2 GLU A 41 2.169 5.786 5.231 1.00 0.00 O ATOM 0 H GLU A 41 2.137 4.470 0.580 1.00 0.00 H new ATOM 0 HA GLU A 41 2.221 6.714 2.310 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.871 4.174 2.075 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.069 5.323 3.384 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.541 3.777 2.750 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.672 3.418 4.040 1.00 0.00 H new ATOM 678 N GLN A 42 4.440 6.653 0.022 1.00 0.00 N ATOM 679 CA GLN A 42 5.578 7.322 -0.579 1.00 0.00 C ATOM 680 C GLN A 42 5.111 8.679 -1.096 1.00 0.00 C ATOM 681 O GLN A 42 5.906 9.537 -1.461 1.00 0.00 O ATOM 682 CB GLN A 42 6.134 6.452 -1.732 1.00 0.00 C ATOM 683 CG GLN A 42 7.432 6.947 -2.373 1.00 0.00 C ATOM 684 CD GLN A 42 8.623 6.924 -1.431 1.00 0.00 C ATOM 685 OE1 GLN A 42 8.713 6.096 -0.520 1.00 0.00 O ATOM 686 NE2 GLN A 42 9.542 7.818 -1.638 1.00 0.00 N ATOM 0 H GLN A 42 3.934 6.041 -0.619 1.00 0.00 H new ATOM 0 HA GLN A 42 6.375 7.468 0.150 1.00 0.00 H new ATOM 0 HB2 GLN A 42 6.299 5.443 -1.354 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.372 6.380 -2.508 1.00 0.00 H new ATOM 0 HG2 GLN A 42 7.656 6.330 -3.243 1.00 0.00 H new ATOM 0 HG3 GLN A 42 7.284 7.965 -2.733 1.00 0.00 H new ATOM 0 HE21 GLN A 42 9.439 8.489 -2.399 1.00 0.00 H new ATOM 0 HE22 GLN A 42 10.367 7.849 -1.039 1.00 0.00 H new ATOM 695 N GLY A 43 3.812 8.861 -1.099 1.00 0.00 N ATOM 696 CA GLY A 43 3.216 10.108 -1.479 1.00 0.00 C ATOM 697 C GLY A 43 2.271 10.563 -0.400 1.00 0.00 C ATOM 698 O GLY A 43 1.269 11.224 -0.674 1.00 0.00 O ATOM 0 H GLY A 43 3.140 8.141 -0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.990 10.859 -1.640 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.681 9.995 -2.422 1.00 0.00 H new ATOM 702 N ARG A 44 2.611 10.196 0.849 1.00 0.00 N ATOM 703 CA ARG A 44 1.799 10.492 2.037 1.00 0.00 C ATOM 704 C ARG A 44 0.460 9.772 1.981 1.00 0.00 C ATOM 705 O ARG A 44 -0.518 10.264 1.404 1.00 0.00 O ATOM 706 CB ARG A 44 1.635 12.012 2.297 1.00 0.00 C ATOM 707 CG ARG A 44 2.775 12.692 3.088 1.00 0.00 C ATOM 708 CD ARG A 44 4.171 12.439 2.508 1.00 0.00 C ATOM 709 NE ARG A 44 4.310 12.891 1.120 1.00 0.00 N ATOM 710 CZ ARG A 44 5.284 12.490 0.281 1.00 0.00 C ATOM 711 NH1 ARG A 44 6.254 11.680 0.714 1.00 0.00 N ATOM 712 NH2 ARG A 44 5.287 12.908 -0.984 1.00 0.00 N ATOM 0 H ARG A 44 3.466 9.681 1.061 1.00 0.00 H new ATOM 0 HA ARG A 44 2.348 10.105 2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.536 12.516 1.336 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.701 12.169 2.837 1.00 0.00 H new ATOM 0 HG2 ARG A 44 2.593 13.766 3.116 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.751 12.337 4.118 1.00 0.00 H new ATOM 0 HD2 ARG A 44 4.912 12.948 3.125 1.00 0.00 H new ATOM 0 HD3 ARG A 44 4.391 11.373 2.560 1.00 0.00 H new ATOM 0 HE ARG A 44 3.621 13.555 0.766 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.259 11.363 1.683 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.990 11.379 0.075 1.00 0.00 H new ATOM 0 HH21 ARG A 44 4.552 13.532 -1.317 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.025 12.604 -1.620 1.00 0.00 H new ATOM 726 N GLY A 45 0.432 8.604 2.577 1.00 0.00 N ATOM 727 CA GLY A 45 -0.742 7.761 2.551 1.00 0.00 C ATOM 728 C GLY A 45 -1.684 8.077 3.676 1.00 0.00 C ATOM 729 O GLY A 45 -2.780 7.532 3.762 1.00 0.00 O ATOM 0 H GLY A 45 1.219 8.211 3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.258 7.887 1.599 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.440 6.716 2.614 1.00 0.00 H new ATOM 733 N GLU A 46 -1.280 8.995 4.521 1.00 0.00 N ATOM 734 CA GLU A 46 -2.098 9.446 5.626 1.00 0.00 C ATOM 735 C GLU A 46 -3.052 10.563 5.120 1.00 0.00 C ATOM 736 O GLU A 46 -3.652 11.301 5.891 1.00 0.00 O ATOM 737 CB GLU A 46 -1.188 9.966 6.749 1.00 0.00 C ATOM 738 CG GLU A 46 -1.889 10.164 8.079 1.00 0.00 C ATOM 739 CD GLU A 46 -1.027 10.839 9.096 1.00 0.00 C ATOM 740 OE1 GLU A 46 -0.213 10.171 9.758 1.00 0.00 O ATOM 741 OE2 GLU A 46 -1.169 12.062 9.273 1.00 0.00 O ATOM 0 H GLU A 46 -0.371 9.454 4.463 1.00 0.00 H new ATOM 0 HA GLU A 46 -2.697 8.625 6.020 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.364 9.266 6.887 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -0.751 10.915 6.437 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.791 10.756 7.924 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.206 9.195 8.465 1.00 0.00 H new ATOM 748 N ASP A 47 -3.196 10.634 3.802 1.00 0.00 N ATOM 749 CA ASP A 47 -4.047 11.613 3.117 1.00 0.00 C ATOM 750 C ASP A 47 -5.505 11.451 3.519 1.00 0.00 C ATOM 751 O ASP A 47 -6.255 12.424 3.590 1.00 0.00 O ATOM 752 CB ASP A 47 -3.922 11.443 1.599 1.00 0.00 C ATOM 753 CG ASP A 47 -4.738 12.459 0.829 1.00 0.00 C ATOM 754 OD1 ASP A 47 -5.872 12.152 0.398 1.00 0.00 O ATOM 755 OD2 ASP A 47 -4.255 13.596 0.639 1.00 0.00 O ATOM 0 H ASP A 47 -2.716 10.001 3.162 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.713 12.609 3.409 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -2.874 11.532 1.312 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.244 10.439 1.322 1.00 0.00 H new ATOM 760 N VAL A 48 -5.889 10.221 3.780 1.00 0.00 N ATOM 761 CA VAL A 48 -7.243 9.901 4.168 1.00 0.00 C ATOM 762 C VAL A 48 -7.606 10.469 5.545 1.00 0.00 C ATOM 763 O VAL A 48 -7.182 9.964 6.590 1.00 0.00 O ATOM 764 CB VAL A 48 -7.543 8.373 4.087 1.00 0.00 C ATOM 765 CG1 VAL A 48 -7.580 7.927 2.637 1.00 0.00 C ATOM 766 CG2 VAL A 48 -6.502 7.550 4.854 1.00 0.00 C ATOM 0 H VAL A 48 -5.269 9.413 3.729 1.00 0.00 H new ATOM 0 HA VAL A 48 -7.886 10.392 3.437 1.00 0.00 H new ATOM 0 HB VAL A 48 -8.515 8.202 4.550 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -7.790 6.858 2.590 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -8.361 8.474 2.108 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.616 8.128 2.170 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -6.745 6.490 4.774 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -5.513 7.728 4.431 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.506 7.845 5.903 1.00 0.00 H new ATOM 776 N ASP A 49 -8.331 11.547 5.533 1.00 0.00 N ATOM 777 CA ASP A 49 -8.810 12.176 6.745 1.00 0.00 C ATOM 778 C ASP A 49 -10.193 11.679 7.013 1.00 0.00 C ATOM 779 O ASP A 49 -10.407 10.961 8.010 1.00 0.00 O ATOM 780 CB ASP A 49 -8.818 13.702 6.631 1.00 0.00 C ATOM 781 CG ASP A 49 -9.381 14.362 7.877 1.00 0.00 C ATOM 782 OD1 ASP A 49 -8.634 14.510 8.874 1.00 0.00 O ATOM 783 OD2 ASP A 49 -10.572 14.754 7.882 1.00 0.00 O ATOM 784 OXT ASP A 49 -11.065 11.889 6.155 1.00 0.00 O ATOM 0 H ASP A 49 -8.614 12.026 4.678 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.139 11.919 7.564 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.802 14.058 6.459 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -9.410 13.998 5.765 1.00 0.00 H new TER 789 ASP A 49