USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 388 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 GLN : amide:sc= 0.0131 K(o=0.024,f=-0.74) USER MOD Set 1.2: A 26 GLN : amide:sc= 0.0107 K(o=0.024,f=-1.9) USER MOD Single : A 4 SER OG : rot -120:sc= -0.0121 USER MOD Single : A 7 THR OG1 : rot -151:sc= -2.4! USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.258 K(o=-0.26,f=-1.9!) USER MOD Single : A 31 GLN : amide:sc= 0.93 K(o=0.93,f=-3.7!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 11.196 12.117 1.849 1.00 0.00 N ATOM 2 CA PRO A 1 10.050 11.273 2.019 1.00 0.00 C ATOM 3 C PRO A 1 9.737 11.104 3.479 1.00 0.00 C ATOM 4 O PRO A 1 10.642 10.860 4.289 1.00 0.00 O ATOM 5 CB PRO A 1 10.336 9.932 1.387 1.00 0.00 C ATOM 6 CG PRO A 1 11.585 10.158 0.585 1.00 0.00 C ATOM 7 CD PRO A 1 11.944 11.637 0.692 1.00 0.00 C ATOM 0 H2 PRO A 1 11.781 12.097 2.685 1.00 0.00 H new ATOM 0 H3 PRO A 1 10.908 13.086 1.710 1.00 0.00 H new ATOM 0 HA PRO A 1 9.185 11.729 1.538 1.00 0.00 H new ATOM 0 HB2 PRO A 1 10.483 9.160 2.142 1.00 0.00 H new ATOM 0 HB3 PRO A 1 9.510 9.606 0.754 1.00 0.00 H new ATOM 0 HG2 PRO A 1 12.399 9.539 0.962 1.00 0.00 H new ATOM 0 HG3 PRO A 1 11.427 9.877 -0.456 1.00 0.00 H new ATOM 0 HD2 PRO A 1 13.017 11.775 0.829 1.00 0.00 H new ATOM 0 HD3 PRO A 1 11.665 12.179 -0.212 1.00 0.00 H new ATOM 17 N ARG A 2 8.479 11.279 3.807 1.00 0.00 N ATOM 18 CA ARG A 2 7.945 11.089 5.133 1.00 0.00 C ATOM 19 C ARG A 2 6.446 11.195 5.000 1.00 0.00 C ATOM 20 O ARG A 2 5.911 12.296 4.844 1.00 0.00 O ATOM 21 CB ARG A 2 8.473 12.150 6.127 1.00 0.00 C ATOM 22 CG ARG A 2 8.103 11.884 7.583 1.00 0.00 C ATOM 23 CD ARG A 2 8.706 10.572 8.048 1.00 0.00 C ATOM 24 NE ARG A 2 8.402 10.258 9.442 1.00 0.00 N ATOM 25 CZ ARG A 2 8.550 9.040 9.976 1.00 0.00 C ATOM 26 NH1 ARG A 2 8.980 8.032 9.223 1.00 0.00 N ATOM 27 NH2 ARG A 2 8.273 8.832 11.256 1.00 0.00 N ATOM 0 H ARG A 2 7.773 11.569 3.131 1.00 0.00 H new ATOM 0 HA ARG A 2 8.252 10.122 5.531 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.559 12.201 6.044 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.085 13.127 5.838 1.00 0.00 H new ATOM 0 HG2 ARG A 2 8.461 12.700 8.211 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.019 11.852 7.690 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.339 9.766 7.413 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.788 10.611 7.919 1.00 0.00 H new ATOM 0 HE ARG A 2 8.058 11.008 10.041 1.00 0.00 H new ATOM 0 HH11 ARG A 2 9.197 8.187 8.239 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.093 7.103 9.630 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.945 9.602 11.839 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.388 7.902 11.658 1.00 0.00 H new ATOM 41 N GLY A 3 5.784 10.068 4.988 1.00 0.00 N ATOM 42 CA GLY A 3 4.359 10.048 4.767 1.00 0.00 C ATOM 43 C GLY A 3 4.071 10.086 3.289 1.00 0.00 C ATOM 44 O GLY A 3 3.274 10.891 2.814 1.00 0.00 O ATOM 0 H GLY A 3 6.207 9.151 5.129 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.926 9.150 5.208 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.893 10.902 5.260 1.00 0.00 H new ATOM 48 N SER A 4 4.728 9.216 2.571 1.00 0.00 N ATOM 49 CA SER A 4 4.639 9.158 1.143 1.00 0.00 C ATOM 50 C SER A 4 3.618 8.075 0.719 1.00 0.00 C ATOM 51 O SER A 4 3.527 7.008 1.354 1.00 0.00 O ATOM 52 CB SER A 4 6.029 8.863 0.580 1.00 0.00 C ATOM 53 OG SER A 4 7.012 9.732 1.155 1.00 0.00 O ATOM 0 H SER A 4 5.351 8.516 2.973 1.00 0.00 H new ATOM 0 HA SER A 4 4.290 10.111 0.746 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.294 7.825 0.782 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.020 8.985 -0.503 1.00 0.00 H new ATOM 0 HG SER A 4 7.441 10.255 0.446 1.00 0.00 H new ATOM 59 N PRO A 5 2.831 8.342 -0.335 1.00 0.00 N ATOM 60 CA PRO A 5 1.754 7.447 -0.799 1.00 0.00 C ATOM 61 C PRO A 5 2.211 6.052 -1.232 1.00 0.00 C ATOM 62 O PRO A 5 1.551 5.060 -0.922 1.00 0.00 O ATOM 63 CB PRO A 5 1.146 8.198 -1.994 1.00 0.00 C ATOM 64 CG PRO A 5 2.192 9.170 -2.413 1.00 0.00 C ATOM 65 CD PRO A 5 2.909 9.562 -1.163 1.00 0.00 C ATOM 0 HA PRO A 5 1.061 7.246 0.018 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.897 7.513 -2.805 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.224 8.707 -1.712 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.877 8.721 -3.132 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.746 10.039 -2.897 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.942 9.848 -1.363 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.432 10.412 -0.675 1.00 0.00 H new ATOM 73 N ARG A 6 3.362 5.951 -1.872 1.00 0.00 N ATOM 74 CA ARG A 6 3.751 4.680 -2.455 1.00 0.00 C ATOM 75 C ARG A 6 4.550 3.908 -1.479 1.00 0.00 C ATOM 76 O ARG A 6 4.635 2.701 -1.547 1.00 0.00 O ATOM 77 CB ARG A 6 4.522 4.861 -3.753 1.00 0.00 C ATOM 78 CG ARG A 6 3.747 5.605 -4.819 1.00 0.00 C ATOM 79 CD ARG A 6 4.533 5.725 -6.100 1.00 0.00 C ATOM 80 NE ARG A 6 5.816 6.399 -5.901 1.00 0.00 N ATOM 81 CZ ARG A 6 6.442 7.127 -6.819 1.00 0.00 C ATOM 82 NH1 ARG A 6 5.856 7.387 -7.988 1.00 0.00 N ATOM 83 NH2 ARG A 6 7.633 7.624 -6.557 1.00 0.00 N ATOM 0 H ARG A 6 4.029 6.712 -2.000 1.00 0.00 H new ATOM 0 HA ARG A 6 2.842 4.129 -2.698 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.446 5.400 -3.545 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.804 3.881 -4.138 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.809 5.086 -5.015 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.491 6.600 -4.455 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.707 4.731 -6.512 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.945 6.276 -6.834 1.00 0.00 H new ATOM 0 HE ARG A 6 6.263 6.303 -4.989 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.922 7.026 -8.182 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.342 7.947 -8.689 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.071 7.449 -5.652 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.118 8.184 -7.259 1.00 0.00 H new ATOM 97 N THR A 7 5.104 4.614 -0.556 1.00 0.00 N ATOM 98 CA THR A 7 5.884 4.060 0.475 1.00 0.00 C ATOM 99 C THR A 7 4.999 3.222 1.410 1.00 0.00 C ATOM 100 O THR A 7 5.332 2.078 1.732 1.00 0.00 O ATOM 101 CB THR A 7 6.517 5.216 1.189 1.00 0.00 C ATOM 102 OG1 THR A 7 7.078 6.061 0.179 1.00 0.00 O ATOM 103 CG2 THR A 7 7.605 4.751 2.077 1.00 0.00 C ATOM 0 H THR A 7 5.018 5.629 -0.504 1.00 0.00 H new ATOM 0 HA THR A 7 6.652 3.388 0.093 1.00 0.00 H new ATOM 0 HB THR A 7 5.778 5.735 1.799 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.853 6.537 0.544 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.050 5.606 2.585 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.201 4.060 2.816 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.367 4.244 1.485 1.00 0.00 H new ATOM 111 N GLU A 8 3.849 3.786 1.781 1.00 0.00 N ATOM 112 CA GLU A 8 2.850 3.090 2.600 1.00 0.00 C ATOM 113 C GLU A 8 2.388 1.835 1.852 1.00 0.00 C ATOM 114 O GLU A 8 2.298 0.724 2.405 1.00 0.00 O ATOM 115 CB GLU A 8 1.645 4.021 2.794 1.00 0.00 C ATOM 116 CG GLU A 8 0.504 3.444 3.622 1.00 0.00 C ATOM 117 CD GLU A 8 0.823 3.335 5.096 1.00 0.00 C ATOM 118 OE1 GLU A 8 0.296 4.147 5.880 1.00 0.00 O ATOM 119 OE2 GLU A 8 1.575 2.433 5.501 1.00 0.00 O ATOM 0 H GLU A 8 3.582 4.736 1.524 1.00 0.00 H new ATOM 0 HA GLU A 8 3.276 2.815 3.565 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.989 4.939 3.270 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.257 4.296 1.813 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.379 4.070 3.495 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.252 2.455 3.239 1.00 0.00 H new ATOM 126 N TYR A 9 2.149 2.034 0.586 1.00 0.00 N ATOM 127 CA TYR A 9 1.659 1.064 -0.319 1.00 0.00 C ATOM 128 C TYR A 9 2.642 -0.101 -0.509 1.00 0.00 C ATOM 129 O TYR A 9 2.287 -1.257 -0.284 1.00 0.00 O ATOM 130 CB TYR A 9 1.403 1.813 -1.614 1.00 0.00 C ATOM 131 CG TYR A 9 1.134 0.997 -2.817 1.00 0.00 C ATOM 132 CD1 TYR A 9 -0.135 0.621 -3.149 1.00 0.00 C ATOM 133 CD2 TYR A 9 2.170 0.647 -3.639 1.00 0.00 C ATOM 134 CE1 TYR A 9 -0.381 -0.106 -4.287 1.00 0.00 C ATOM 135 CE2 TYR A 9 1.965 -0.081 -4.776 1.00 0.00 C ATOM 136 CZ TYR A 9 0.682 -0.466 -5.108 1.00 0.00 C ATOM 137 OH TYR A 9 0.461 -1.210 -6.259 1.00 0.00 O ATOM 0 H TYR A 9 2.305 2.939 0.143 1.00 0.00 H new ATOM 0 HA TYR A 9 0.749 0.596 0.056 1.00 0.00 H new ATOM 0 HB2 TYR A 9 0.554 2.478 -1.459 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.269 2.443 -1.818 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.958 0.899 -2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.173 0.954 -3.383 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.390 -0.395 -4.542 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.797 -0.352 -5.408 1.00 0.00 H new ATOM 0 HH TYR A 9 1.314 -1.371 -6.713 1.00 0.00 H new ATOM 147 N GLU A 10 3.864 0.214 -0.886 1.00 0.00 N ATOM 148 CA GLU A 10 4.860 -0.788 -1.194 1.00 0.00 C ATOM 149 C GLU A 10 5.257 -1.570 0.053 1.00 0.00 C ATOM 150 O GLU A 10 5.407 -2.787 -0.001 1.00 0.00 O ATOM 151 CB GLU A 10 6.081 -0.144 -1.844 1.00 0.00 C ATOM 152 CG GLU A 10 7.043 -1.137 -2.456 1.00 0.00 C ATOM 153 CD GLU A 10 6.420 -1.920 -3.586 1.00 0.00 C ATOM 154 OE1 GLU A 10 6.511 -1.478 -4.755 1.00 0.00 O ATOM 155 OE2 GLU A 10 5.849 -2.994 -3.344 1.00 0.00 O ATOM 0 H GLU A 10 4.194 1.174 -0.987 1.00 0.00 H new ATOM 0 HA GLU A 10 4.425 -1.493 -1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.747 0.547 -2.617 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.610 0.446 -1.096 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.921 -0.608 -2.825 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.387 -1.827 -1.686 1.00 0.00 H new ATOM 162 N ALA A 11 5.370 -0.879 1.188 1.00 0.00 N ATOM 163 CA ALA A 11 5.712 -1.538 2.446 1.00 0.00 C ATOM 164 C ALA A 11 4.638 -2.553 2.802 1.00 0.00 C ATOM 165 O ALA A 11 4.926 -3.620 3.315 1.00 0.00 O ATOM 166 CB ALA A 11 5.880 -0.521 3.564 1.00 0.00 C ATOM 0 H ALA A 11 5.231 0.129 1.261 1.00 0.00 H new ATOM 0 HA ALA A 11 6.663 -2.056 2.322 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.134 -1.037 4.490 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.678 0.175 3.306 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.948 0.029 3.699 1.00 0.00 H new ATOM 172 N CYS A 12 3.409 -2.213 2.466 1.00 0.00 N ATOM 173 CA CYS A 12 2.256 -3.069 2.679 1.00 0.00 C ATOM 174 C CYS A 12 2.370 -4.324 1.805 1.00 0.00 C ATOM 175 O CYS A 12 2.101 -5.449 2.260 1.00 0.00 O ATOM 176 CB CYS A 12 0.994 -2.285 2.315 1.00 0.00 C ATOM 177 SG CYS A 12 -0.581 -3.149 2.552 1.00 0.00 S ATOM 0 H CYS A 12 3.179 -1.320 2.030 1.00 0.00 H new ATOM 0 HA CYS A 12 2.208 -3.379 3.723 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.976 -1.371 2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.066 -1.985 1.269 1.00 0.00 H new ATOM 182 N ARG A 13 2.820 -4.128 0.567 1.00 0.00 N ATOM 183 CA ARG A 13 2.965 -5.216 -0.382 1.00 0.00 C ATOM 184 C ARG A 13 4.049 -6.169 0.075 1.00 0.00 C ATOM 185 O ARG A 13 3.860 -7.385 0.057 1.00 0.00 O ATOM 186 CB ARG A 13 3.317 -4.701 -1.771 1.00 0.00 C ATOM 187 CG ARG A 13 2.337 -3.717 -2.365 1.00 0.00 C ATOM 188 CD ARG A 13 2.743 -3.357 -3.777 1.00 0.00 C ATOM 189 NE ARG A 13 2.693 -4.521 -4.677 1.00 0.00 N ATOM 190 CZ ARG A 13 3.673 -4.895 -5.515 1.00 0.00 C ATOM 191 NH1 ARG A 13 4.880 -4.357 -5.426 1.00 0.00 N ATOM 192 NH2 ARG A 13 3.453 -5.863 -6.395 1.00 0.00 N ATOM 0 H ARG A 13 3.091 -3.215 0.201 1.00 0.00 H new ATOM 0 HA ARG A 13 2.007 -5.734 -0.431 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.298 -4.229 -1.727 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.403 -5.553 -2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.335 -4.147 -2.366 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.297 -2.818 -1.751 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.084 -2.576 -4.156 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.753 -2.946 -3.771 1.00 0.00 H new ATOM 0 HE ARG A 13 1.846 -5.089 -4.663 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.073 -3.651 -4.715 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.617 -4.649 -6.068 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.542 -6.320 -6.433 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.195 -6.150 -7.033 1.00 0.00 H new ATOM 206 N VAL A 14 5.186 -5.611 0.483 1.00 0.00 N ATOM 207 CA VAL A 14 6.316 -6.405 0.964 1.00 0.00 C ATOM 208 C VAL A 14 5.925 -7.157 2.233 1.00 0.00 C ATOM 209 O VAL A 14 6.179 -8.360 2.359 1.00 0.00 O ATOM 210 CB VAL A 14 7.573 -5.523 1.259 1.00 0.00 C ATOM 211 CG1 VAL A 14 8.745 -6.377 1.733 1.00 0.00 C ATOM 212 CG2 VAL A 14 7.981 -4.715 0.037 1.00 0.00 C ATOM 0 H VAL A 14 5.351 -4.604 0.490 1.00 0.00 H new ATOM 0 HA VAL A 14 6.574 -7.108 0.172 1.00 0.00 H new ATOM 0 HB VAL A 14 7.301 -4.830 2.056 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.605 -5.737 1.930 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.466 -6.902 2.646 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.002 -7.102 0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.858 -4.113 0.275 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.218 -5.392 -0.784 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.160 -4.061 -0.257 1.00 0.00 H new ATOM 222 N ARG A 15 5.267 -6.448 3.134 1.00 0.00 N ATOM 223 CA ARG A 15 4.831 -6.976 4.420 1.00 0.00 C ATOM 224 C ARG A 15 3.966 -8.207 4.238 1.00 0.00 C ATOM 225 O ARG A 15 4.268 -9.265 4.766 1.00 0.00 O ATOM 226 CB ARG A 15 4.044 -5.905 5.154 1.00 0.00 C ATOM 227 CG ARG A 15 3.693 -6.210 6.598 1.00 0.00 C ATOM 228 CD ARG A 15 2.911 -5.047 7.180 1.00 0.00 C ATOM 229 NE ARG A 15 3.623 -3.781 6.984 1.00 0.00 N ATOM 230 CZ ARG A 15 3.057 -2.618 6.655 1.00 0.00 C ATOM 231 NH1 ARG A 15 1.729 -2.501 6.604 1.00 0.00 N ATOM 232 NH2 ARG A 15 3.825 -1.567 6.399 1.00 0.00 N ATOM 0 H ARG A 15 5.015 -5.470 2.992 1.00 0.00 H new ATOM 0 HA ARG A 15 5.710 -7.260 4.998 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.618 -4.979 5.128 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.119 -5.722 4.607 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.103 -7.125 6.656 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.601 -6.379 7.177 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.930 -4.993 6.709 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.745 -5.213 8.244 1.00 0.00 H new ATOM 0 HE ARG A 15 4.635 -3.789 7.109 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.138 -3.304 6.817 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.305 -1.608 6.352 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.840 -1.651 6.454 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.400 -0.674 6.147 1.00 0.00 H new ATOM 246 N CYS A 16 2.921 -8.076 3.455 1.00 0.00 N ATOM 247 CA CYS A 16 2.005 -9.175 3.248 1.00 0.00 C ATOM 248 C CYS A 16 2.607 -10.289 2.400 1.00 0.00 C ATOM 249 O CYS A 16 2.239 -11.461 2.561 1.00 0.00 O ATOM 250 CB CYS A 16 0.670 -8.679 2.720 1.00 0.00 C ATOM 251 SG CYS A 16 -0.192 -7.610 3.922 1.00 0.00 S ATOM 0 H CYS A 16 2.683 -7.221 2.951 1.00 0.00 H new ATOM 0 HA CYS A 16 1.814 -9.630 4.220 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.830 -8.126 1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.038 -9.533 2.477 1.00 0.00 H new ATOM 256 N GLN A 17 3.574 -9.937 1.553 1.00 0.00 N ATOM 257 CA GLN A 17 4.303 -10.913 0.740 1.00 0.00 C ATOM 258 C GLN A 17 5.107 -11.844 1.666 1.00 0.00 C ATOM 259 O GLN A 17 5.364 -12.995 1.339 1.00 0.00 O ATOM 260 CB GLN A 17 5.251 -10.176 -0.226 1.00 0.00 C ATOM 261 CG GLN A 17 6.091 -11.050 -1.165 1.00 0.00 C ATOM 262 CD GLN A 17 5.288 -11.781 -2.222 1.00 0.00 C ATOM 263 OE1 GLN A 17 5.050 -11.252 -3.316 1.00 0.00 O ATOM 264 NE2 GLN A 17 4.917 -12.997 -1.947 1.00 0.00 N ATOM 0 H GLN A 17 3.874 -8.972 1.411 1.00 0.00 H new ATOM 0 HA GLN A 17 3.599 -11.507 0.157 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.655 -9.496 -0.835 1.00 0.00 H new ATOM 0 HB3 GLN A 17 5.930 -9.562 0.366 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.833 -10.423 -1.659 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.637 -11.782 -0.570 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.130 -13.401 -1.035 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.413 -13.546 -2.643 1.00 0.00 H new ATOM 273 N VAL A 18 5.489 -11.328 2.819 1.00 0.00 N ATOM 274 CA VAL A 18 6.218 -12.113 3.791 1.00 0.00 C ATOM 275 C VAL A 18 5.261 -12.706 4.837 1.00 0.00 C ATOM 276 O VAL A 18 5.118 -13.928 4.940 1.00 0.00 O ATOM 277 CB VAL A 18 7.315 -11.268 4.508 1.00 0.00 C ATOM 278 CG1 VAL A 18 8.086 -12.106 5.521 1.00 0.00 C ATOM 279 CG2 VAL A 18 8.273 -10.665 3.497 1.00 0.00 C ATOM 0 H VAL A 18 5.305 -10.366 3.104 1.00 0.00 H new ATOM 0 HA VAL A 18 6.708 -12.922 3.249 1.00 0.00 H new ATOM 0 HB VAL A 18 6.812 -10.462 5.043 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.843 -11.488 6.003 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.398 -12.491 6.274 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.569 -12.940 5.011 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.030 -10.079 4.018 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.756 -11.463 2.932 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.722 -10.019 2.814 1.00 0.00 H new ATOM 289 N ALA A 19 4.574 -11.831 5.552 1.00 0.00 N ATOM 290 CA ALA A 19 3.732 -12.194 6.688 1.00 0.00 C ATOM 291 C ALA A 19 2.540 -13.076 6.330 1.00 0.00 C ATOM 292 O ALA A 19 2.366 -14.153 6.908 1.00 0.00 O ATOM 293 CB ALA A 19 3.258 -10.946 7.407 1.00 0.00 C ATOM 0 H ALA A 19 4.584 -10.830 5.359 1.00 0.00 H new ATOM 0 HA ALA A 19 4.362 -12.795 7.344 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.631 -11.229 8.252 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.120 -10.384 7.767 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.682 -10.327 6.719 1.00 0.00 H new ATOM 299 N GLU A 20 1.743 -12.639 5.374 1.00 0.00 N ATOM 300 CA GLU A 20 0.505 -13.330 5.041 1.00 0.00 C ATOM 301 C GLU A 20 0.776 -14.654 4.369 1.00 0.00 C ATOM 302 O GLU A 20 0.236 -15.694 4.785 1.00 0.00 O ATOM 303 CB GLU A 20 -0.368 -12.465 4.143 1.00 0.00 C ATOM 304 CG GLU A 20 -0.841 -11.170 4.778 1.00 0.00 C ATOM 305 CD GLU A 20 -1.723 -11.398 5.971 1.00 0.00 C ATOM 306 OE1 GLU A 20 -2.924 -11.691 5.787 1.00 0.00 O ATOM 307 OE2 GLU A 20 -1.253 -11.266 7.110 1.00 0.00 O ATOM 0 H GLU A 20 1.928 -11.808 4.812 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.023 -13.522 5.975 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.189 -12.227 3.237 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.240 -13.045 3.839 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.025 -10.580 5.079 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.384 -10.584 4.037 1.00 0.00 H new ATOM 314 N HIS A 21 1.623 -14.604 3.349 1.00 0.00 N ATOM 315 CA HIS A 21 1.998 -15.759 2.544 1.00 0.00 C ATOM 316 C HIS A 21 0.756 -16.391 1.898 1.00 0.00 C ATOM 317 O HIS A 21 0.227 -17.423 2.348 1.00 0.00 O ATOM 318 CB HIS A 21 2.847 -16.780 3.347 1.00 0.00 C ATOM 319 CG HIS A 21 3.439 -17.893 2.523 1.00 0.00 C ATOM 320 ND1 HIS A 21 4.670 -17.823 1.912 1.00 0.00 N ATOM 321 CD2 HIS A 21 2.951 -19.121 2.228 1.00 0.00 C ATOM 322 CE1 HIS A 21 4.892 -18.973 1.281 1.00 0.00 C ATOM 323 NE2 HIS A 21 3.873 -19.801 1.439 1.00 0.00 N ATOM 0 H HIS A 21 2.078 -13.741 3.052 1.00 0.00 H new ATOM 0 HA HIS A 21 2.644 -15.415 1.736 1.00 0.00 H new ATOM 0 HB2 HIS A 21 3.656 -16.246 3.846 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.223 -17.216 4.127 1.00 0.00 H new ATOM 0 HD2 HIS A 21 1.998 -19.511 2.553 1.00 0.00 H new ATOM 0 HE1 HIS A 21 5.784 -19.200 0.716 1.00 0.00 H new ATOM 0 HE2 HIS A 21 3.782 -20.744 1.060 1.00 0.00 H new ATOM 331 N GLY A 22 0.262 -15.710 0.906 1.00 0.00 N ATOM 332 CA GLY A 22 -0.901 -16.138 0.193 1.00 0.00 C ATOM 333 C GLY A 22 -1.327 -15.066 -0.764 1.00 0.00 C ATOM 334 O GLY A 22 -1.326 -13.888 -0.402 1.00 0.00 O ATOM 0 H GLY A 22 0.660 -14.834 0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.689 -17.060 -0.349 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.708 -16.357 0.892 1.00 0.00 H new ATOM 338 N VAL A 23 -1.692 -15.462 -1.960 1.00 0.00 N ATOM 339 CA VAL A 23 -2.055 -14.538 -3.034 1.00 0.00 C ATOM 340 C VAL A 23 -3.254 -13.677 -2.633 1.00 0.00 C ATOM 341 O VAL A 23 -3.202 -12.446 -2.708 1.00 0.00 O ATOM 342 CB VAL A 23 -2.390 -15.319 -4.332 1.00 0.00 C ATOM 343 CG1 VAL A 23 -2.738 -14.374 -5.470 1.00 0.00 C ATOM 344 CG2 VAL A 23 -1.236 -16.224 -4.727 1.00 0.00 C ATOM 0 H VAL A 23 -1.749 -16.444 -2.229 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.200 -13.887 -3.216 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.264 -15.939 -4.130 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.968 -14.952 -6.365 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.605 -13.774 -5.193 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.891 -13.717 -5.669 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.492 -16.762 -5.640 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.344 -15.622 -4.899 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.043 -16.938 -3.926 1.00 0.00 H new ATOM 354 N GLU A 24 -4.295 -14.338 -2.163 1.00 0.00 N ATOM 355 CA GLU A 24 -5.535 -13.705 -1.751 1.00 0.00 C ATOM 356 C GLU A 24 -5.258 -12.671 -0.660 1.00 0.00 C ATOM 357 O GLU A 24 -5.638 -11.509 -0.779 1.00 0.00 O ATOM 358 CB GLU A 24 -6.485 -14.779 -1.225 1.00 0.00 C ATOM 359 CG GLU A 24 -7.857 -14.284 -0.825 1.00 0.00 C ATOM 360 CD GLU A 24 -8.695 -15.381 -0.232 1.00 0.00 C ATOM 361 OE1 GLU A 24 -8.752 -15.497 1.021 1.00 0.00 O ATOM 362 OE2 GLU A 24 -9.299 -16.169 -0.987 1.00 0.00 O ATOM 0 H GLU A 24 -4.303 -15.352 -2.054 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.989 -13.197 -2.602 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.602 -15.545 -1.991 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.023 -15.259 -0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.755 -13.474 -0.103 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.363 -13.871 -1.698 1.00 0.00 H new ATOM 369 N ARG A 25 -4.528 -13.100 0.357 1.00 0.00 N ATOM 370 CA ARG A 25 -4.203 -12.259 1.504 1.00 0.00 C ATOM 371 C ARG A 25 -3.370 -11.056 1.088 1.00 0.00 C ATOM 372 O ARG A 25 -3.582 -9.941 1.568 1.00 0.00 O ATOM 373 CB ARG A 25 -3.452 -13.059 2.563 1.00 0.00 C ATOM 374 CG ARG A 25 -4.224 -14.227 3.156 1.00 0.00 C ATOM 375 CD ARG A 25 -5.491 -13.769 3.861 1.00 0.00 C ATOM 376 NE ARG A 25 -5.221 -12.821 4.955 1.00 0.00 N ATOM 377 CZ ARG A 25 -6.142 -12.325 5.776 1.00 0.00 C ATOM 378 NH1 ARG A 25 -7.417 -12.670 5.634 1.00 0.00 N ATOM 379 NH2 ARG A 25 -5.783 -11.485 6.741 1.00 0.00 N ATOM 0 H ARG A 25 -4.142 -14.043 0.413 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.143 -11.902 1.924 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.530 -13.439 2.123 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.166 -12.385 3.371 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.483 -14.930 2.365 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.588 -14.761 3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.156 -13.301 3.136 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.015 -14.638 4.260 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.256 -12.523 5.093 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.691 -13.317 4.894 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.122 -12.288 6.265 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.803 -11.222 6.850 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.487 -11.103 7.372 1.00 0.00 H new ATOM 393 N GLN A 26 -2.439 -11.282 0.184 1.00 0.00 N ATOM 394 CA GLN A 26 -1.577 -10.231 -0.292 1.00 0.00 C ATOM 395 C GLN A 26 -2.374 -9.212 -1.094 1.00 0.00 C ATOM 396 O GLN A 26 -2.217 -8.011 -0.892 1.00 0.00 O ATOM 397 CB GLN A 26 -0.440 -10.804 -1.118 1.00 0.00 C ATOM 398 CG GLN A 26 0.586 -9.779 -1.552 1.00 0.00 C ATOM 399 CD GLN A 26 1.722 -10.404 -2.309 1.00 0.00 C ATOM 400 OE1 GLN A 26 2.067 -11.569 -2.082 1.00 0.00 O ATOM 401 NE2 GLN A 26 2.315 -9.659 -3.198 1.00 0.00 N ATOM 0 H GLN A 26 -2.263 -12.195 -0.236 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.143 -9.722 0.569 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.060 -11.580 -0.539 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.855 -11.285 -2.004 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.105 -9.027 -2.177 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.976 -9.263 -0.675 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.999 -8.702 -3.354 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.096 -10.033 -3.738 1.00 0.00 H new ATOM 410 N ARG A 27 -3.261 -9.695 -1.961 1.00 0.00 N ATOM 411 CA ARG A 27 -4.099 -8.810 -2.770 1.00 0.00 C ATOM 412 C ARG A 27 -5.036 -8.013 -1.887 1.00 0.00 C ATOM 413 O ARG A 27 -5.328 -6.858 -2.174 1.00 0.00 O ATOM 414 CB ARG A 27 -4.893 -9.567 -3.829 1.00 0.00 C ATOM 415 CG ARG A 27 -4.041 -10.309 -4.839 1.00 0.00 C ATOM 416 CD ARG A 27 -4.893 -10.896 -5.948 1.00 0.00 C ATOM 417 NE ARG A 27 -6.035 -11.661 -5.426 1.00 0.00 N ATOM 418 CZ ARG A 27 -6.527 -12.785 -5.952 1.00 0.00 C ATOM 419 NH1 ARG A 27 -5.922 -13.388 -6.977 1.00 0.00 N ATOM 420 NH2 ARG A 27 -7.631 -13.306 -5.441 1.00 0.00 N ATOM 0 H ARG A 27 -3.419 -10.690 -2.122 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.428 -8.129 -3.293 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.550 -10.281 -3.332 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.532 -8.861 -4.360 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.302 -9.630 -5.265 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.490 -11.106 -4.339 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.258 -10.092 -6.587 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.278 -11.545 -6.572 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.492 -11.301 -4.588 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.069 -12.991 -7.371 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.312 -14.246 -7.366 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.094 -12.849 -4.656 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.019 -14.164 -5.833 1.00 0.00 H new ATOM 434 N ARG A 28 -5.491 -8.629 -0.799 1.00 0.00 N ATOM 435 CA ARG A 28 -6.315 -7.934 0.183 1.00 0.00 C ATOM 436 C ARG A 28 -5.573 -6.737 0.735 1.00 0.00 C ATOM 437 O ARG A 28 -6.112 -5.625 0.777 1.00 0.00 O ATOM 438 CB ARG A 28 -6.751 -8.855 1.327 1.00 0.00 C ATOM 439 CG ARG A 28 -7.737 -9.937 0.923 1.00 0.00 C ATOM 440 CD ARG A 28 -8.958 -9.332 0.254 1.00 0.00 C ATOM 441 NE ARG A 28 -9.563 -8.274 1.073 1.00 0.00 N ATOM 442 CZ ARG A 28 -10.072 -7.135 0.590 1.00 0.00 C ATOM 443 NH1 ARG A 28 -10.109 -6.923 -0.724 1.00 0.00 N ATOM 444 NH2 ARG A 28 -10.532 -6.210 1.422 1.00 0.00 N ATOM 0 H ARG A 28 -5.303 -9.606 -0.576 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.217 -7.599 -0.330 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.866 -9.328 1.753 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.199 -8.249 2.114 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.255 -10.639 0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.042 -10.504 1.803 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.675 -8.923 -0.716 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.695 -10.113 0.068 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.598 -8.418 2.082 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.749 -7.630 -1.365 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.498 -6.054 -1.090 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.497 -6.367 2.429 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.920 -5.341 1.055 1.00 0.00 H new ATOM 458 N CYS A 29 -4.328 -6.957 1.118 1.00 0.00 N ATOM 459 CA CYS A 29 -3.483 -5.898 1.603 1.00 0.00 C ATOM 460 C CYS A 29 -3.306 -4.841 0.532 1.00 0.00 C ATOM 461 O CYS A 29 -3.495 -3.647 0.784 1.00 0.00 O ATOM 462 CB CYS A 29 -2.122 -6.441 1.981 1.00 0.00 C ATOM 463 SG CYS A 29 -2.118 -7.651 3.325 1.00 0.00 S ATOM 0 H CYS A 29 -3.882 -7.874 1.099 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.957 -5.459 2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.675 -6.900 1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.482 -5.606 2.265 1.00 0.00 H new ATOM 468 N GLN A 30 -2.993 -5.293 -0.674 1.00 0.00 N ATOM 469 CA GLN A 30 -2.743 -4.410 -1.786 1.00 0.00 C ATOM 470 C GLN A 30 -3.948 -3.547 -2.114 1.00 0.00 C ATOM 471 O GLN A 30 -3.786 -2.385 -2.384 1.00 0.00 O ATOM 472 CB GLN A 30 -2.263 -5.174 -3.016 1.00 0.00 C ATOM 473 CG GLN A 30 -0.965 -5.931 -2.786 1.00 0.00 C ATOM 474 CD GLN A 30 -0.424 -6.625 -4.024 1.00 0.00 C ATOM 475 OE1 GLN A 30 0.792 -6.790 -4.168 1.00 0.00 O ATOM 476 NE2 GLN A 30 -1.295 -7.022 -4.920 1.00 0.00 N ATOM 0 H GLN A 30 -2.907 -6.284 -0.901 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.941 -3.740 -1.477 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.037 -5.878 -3.322 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.126 -4.473 -3.840 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.212 -5.236 -2.414 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.124 -6.675 -2.006 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.291 -6.868 -4.766 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.976 -7.485 -5.771 1.00 0.00 H new ATOM 485 N GLN A 31 -5.149 -4.108 -2.053 1.00 0.00 N ATOM 486 CA GLN A 31 -6.358 -3.344 -2.348 1.00 0.00 C ATOM 487 C GLN A 31 -6.576 -2.229 -1.314 1.00 0.00 C ATOM 488 O GLN A 31 -6.851 -1.074 -1.681 1.00 0.00 O ATOM 489 CB GLN A 31 -7.593 -4.246 -2.418 1.00 0.00 C ATOM 490 CG GLN A 31 -8.851 -3.499 -2.834 1.00 0.00 C ATOM 491 CD GLN A 31 -10.085 -4.360 -2.847 1.00 0.00 C ATOM 492 OE1 GLN A 31 -10.786 -4.468 -1.844 1.00 0.00 O ATOM 493 NE2 GLN A 31 -10.364 -4.973 -3.954 1.00 0.00 N ATOM 0 H GLN A 31 -5.313 -5.083 -1.804 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.215 -2.887 -3.327 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.406 -5.054 -3.125 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -7.756 -4.706 -1.443 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.009 -2.662 -2.153 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.701 -3.077 -3.828 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.758 -4.859 -4.767 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.189 -5.569 -4.013 1.00 0.00 H new ATOM 502 N VAL A 32 -6.423 -2.567 -0.042 1.00 0.00 N ATOM 503 CA VAL A 32 -6.598 -1.603 1.044 1.00 0.00 C ATOM 504 C VAL A 32 -5.499 -0.538 0.986 1.00 0.00 C ATOM 505 O VAL A 32 -5.757 0.666 1.090 1.00 0.00 O ATOM 506 CB VAL A 32 -6.579 -2.303 2.435 1.00 0.00 C ATOM 507 CG1 VAL A 32 -6.737 -1.296 3.570 1.00 0.00 C ATOM 508 CG2 VAL A 32 -7.673 -3.355 2.517 1.00 0.00 C ATOM 0 H VAL A 32 -6.176 -3.507 0.269 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.571 -1.130 0.915 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.609 -2.788 2.546 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.719 -1.819 4.526 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -5.919 -0.577 3.535 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.686 -0.771 3.461 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -7.645 -3.834 3.496 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.644 -2.882 2.372 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.516 -4.105 1.742 1.00 0.00 H new ATOM 518 N CYS A 33 -4.293 -0.977 0.760 1.00 0.00 N ATOM 519 CA CYS A 33 -3.169 -0.081 0.705 1.00 0.00 C ATOM 520 C CYS A 33 -3.134 0.715 -0.600 1.00 0.00 C ATOM 521 O CYS A 33 -2.486 1.742 -0.677 1.00 0.00 O ATOM 522 CB CYS A 33 -1.879 -0.834 0.995 1.00 0.00 C ATOM 523 SG CYS A 33 -1.915 -1.629 2.653 1.00 0.00 S ATOM 0 H CYS A 33 -4.060 -1.959 0.609 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.281 0.668 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.721 -1.594 0.230 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.035 -0.146 0.939 1.00 0.00 H new ATOM 528 N GLU A 34 -3.867 0.246 -1.604 1.00 0.00 N ATOM 529 CA GLU A 34 -4.037 0.967 -2.858 1.00 0.00 C ATOM 530 C GLU A 34 -4.959 2.152 -2.622 1.00 0.00 C ATOM 531 O GLU A 34 -4.802 3.218 -3.219 1.00 0.00 O ATOM 532 CB GLU A 34 -4.613 0.039 -3.926 1.00 0.00 C ATOM 533 CG GLU A 34 -4.936 0.699 -5.240 1.00 0.00 C ATOM 534 CD GLU A 34 -5.447 -0.278 -6.249 1.00 0.00 C ATOM 535 OE1 GLU A 34 -4.803 -0.441 -7.300 1.00 0.00 O ATOM 536 OE2 GLU A 34 -6.503 -0.914 -6.011 1.00 0.00 O ATOM 0 H GLU A 34 -4.360 -0.646 -1.570 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.071 1.327 -3.211 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.901 -0.767 -4.107 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.521 -0.420 -3.535 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.682 1.478 -5.080 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.043 1.188 -5.629 1.00 0.00 H new ATOM 543 N LYS A 35 -5.915 1.962 -1.729 1.00 0.00 N ATOM 544 CA LYS A 35 -6.803 3.035 -1.340 1.00 0.00 C ATOM 545 C LYS A 35 -5.985 4.101 -0.643 1.00 0.00 C ATOM 546 O LYS A 35 -6.026 5.260 -1.017 1.00 0.00 O ATOM 547 CB LYS A 35 -7.905 2.525 -0.413 1.00 0.00 C ATOM 548 CG LYS A 35 -8.793 1.460 -1.037 1.00 0.00 C ATOM 549 CD LYS A 35 -9.840 0.943 -0.058 1.00 0.00 C ATOM 550 CE LYS A 35 -10.779 2.050 0.401 1.00 0.00 C ATOM 551 NZ LYS A 35 -11.829 1.547 1.301 1.00 0.00 N ATOM 0 H LYS A 35 -6.093 1.073 -1.262 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.284 3.448 -2.227 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -7.448 2.119 0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.526 3.367 -0.105 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.290 1.872 -1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.176 0.629 -1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.418 0.148 -0.530 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -9.343 0.505 0.808 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.205 2.824 0.911 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.241 2.517 -0.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.445 2.334 1.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.394 0.827 0.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.390 1.124 2.144 1.00 0.00 H new ATOM 565 N ARG A 36 -5.184 3.660 0.328 1.00 0.00 N ATOM 566 CA ARG A 36 -4.287 4.537 1.091 1.00 0.00 C ATOM 567 C ARG A 36 -3.306 5.246 0.152 1.00 0.00 C ATOM 568 O ARG A 36 -2.994 6.421 0.339 1.00 0.00 O ATOM 569 CB ARG A 36 -3.533 3.723 2.147 1.00 0.00 C ATOM 570 CG ARG A 36 -4.464 3.040 3.134 1.00 0.00 C ATOM 571 CD ARG A 36 -3.728 2.117 4.087 1.00 0.00 C ATOM 572 NE ARG A 36 -2.833 2.821 5.025 1.00 0.00 N ATOM 573 CZ ARG A 36 -2.827 2.620 6.359 1.00 0.00 C ATOM 574 NH1 ARG A 36 -3.795 1.909 6.938 1.00 0.00 N ATOM 575 NH2 ARG A 36 -1.877 3.163 7.106 1.00 0.00 N ATOM 0 H ARG A 36 -5.137 2.681 0.610 1.00 0.00 H new ATOM 0 HA ARG A 36 -4.882 5.297 1.597 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.920 2.970 1.651 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.853 4.380 2.690 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.998 3.797 3.708 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.213 2.468 2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.458 1.542 4.658 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.143 1.403 3.507 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.178 3.502 4.641 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.546 1.514 6.372 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.785 1.761 7.947 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.151 3.733 6.672 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.872 3.011 8.115 1.00 0.00 H new ATOM 589 N LEU A 37 -2.851 4.508 -0.861 1.00 0.00 N ATOM 590 CA LEU A 37 -1.982 5.017 -1.918 1.00 0.00 C ATOM 591 C LEU A 37 -2.624 6.227 -2.597 1.00 0.00 C ATOM 592 O LEU A 37 -2.107 7.349 -2.507 1.00 0.00 O ATOM 593 CB LEU A 37 -1.772 3.884 -2.961 1.00 0.00 C ATOM 594 CG LEU A 37 -1.088 4.241 -4.284 1.00 0.00 C ATOM 595 CD1 LEU A 37 0.333 4.680 -4.079 1.00 0.00 C ATOM 596 CD2 LEU A 37 -1.163 3.091 -5.268 1.00 0.00 C ATOM 0 H LEU A 37 -3.082 3.520 -0.970 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.027 5.327 -1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.188 3.096 -2.485 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.749 3.460 -3.194 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.632 5.085 -4.708 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.781 4.924 -5.042 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.353 5.560 -3.436 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.898 3.875 -3.609 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.669 3.375 -6.197 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.667 2.217 -4.845 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.207 2.853 -5.470 1.00 0.00 H new ATOM 608 N ARG A 38 -3.799 6.005 -3.173 1.00 0.00 N ATOM 609 CA ARG A 38 -4.492 7.023 -3.945 1.00 0.00 C ATOM 610 C ARG A 38 -4.974 8.162 -3.082 1.00 0.00 C ATOM 611 O ARG A 38 -4.941 9.312 -3.506 1.00 0.00 O ATOM 612 CB ARG A 38 -5.647 6.425 -4.715 1.00 0.00 C ATOM 613 CG ARG A 38 -5.230 5.369 -5.713 1.00 0.00 C ATOM 614 CD ARG A 38 -6.431 4.787 -6.414 1.00 0.00 C ATOM 615 NE ARG A 38 -7.389 4.221 -5.454 1.00 0.00 N ATOM 616 CZ ARG A 38 -8.020 3.062 -5.595 1.00 0.00 C ATOM 617 NH1 ARG A 38 -7.811 2.310 -6.672 1.00 0.00 N ATOM 618 NH2 ARG A 38 -8.877 2.668 -4.661 1.00 0.00 N ATOM 0 H ARG A 38 -4.295 5.116 -3.117 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.769 7.429 -4.652 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -6.354 5.987 -4.010 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -6.173 7.222 -5.241 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -4.551 5.804 -6.447 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -4.682 4.577 -5.203 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.920 5.561 -7.005 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -6.108 4.012 -7.109 1.00 0.00 H new ATOM 0 HE ARG A 38 -7.585 4.762 -4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.163 2.623 -7.395 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.299 1.420 -6.775 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -9.046 3.254 -3.844 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -9.367 1.779 -4.761 1.00 0.00 H new ATOM 632 N GLU A 39 -5.413 7.846 -1.884 1.00 0.00 N ATOM 633 CA GLU A 39 -5.876 8.852 -0.955 1.00 0.00 C ATOM 634 C GLU A 39 -4.757 9.774 -0.527 1.00 0.00 C ATOM 635 O GLU A 39 -4.913 10.986 -0.541 1.00 0.00 O ATOM 636 CB GLU A 39 -6.502 8.231 0.272 1.00 0.00 C ATOM 637 CG GLU A 39 -7.843 7.578 0.045 1.00 0.00 C ATOM 638 CD GLU A 39 -8.408 7.036 1.323 1.00 0.00 C ATOM 639 OE1 GLU A 39 -9.235 6.098 1.279 1.00 0.00 O ATOM 640 OE2 GLU A 39 -8.044 7.543 2.415 1.00 0.00 O ATOM 0 H GLU A 39 -5.459 6.891 -1.528 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.631 9.433 -1.484 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.816 7.486 0.673 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.615 9.003 1.033 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.535 8.303 -0.382 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.739 6.771 -0.680 1.00 0.00 H new ATOM 647 N ARG A 40 -3.625 9.209 -0.166 1.00 0.00 N ATOM 648 CA ARG A 40 -2.523 10.015 0.309 1.00 0.00 C ATOM 649 C ARG A 40 -1.976 10.896 -0.809 1.00 0.00 C ATOM 650 O ARG A 40 -1.691 12.078 -0.593 1.00 0.00 O ATOM 651 CB ARG A 40 -1.432 9.149 0.939 1.00 0.00 C ATOM 652 CG ARG A 40 -0.314 9.942 1.594 1.00 0.00 C ATOM 653 CD ARG A 40 0.629 9.037 2.361 1.00 0.00 C ATOM 654 NE ARG A 40 -0.068 8.262 3.392 1.00 0.00 N ATOM 655 CZ ARG A 40 0.502 7.354 4.193 1.00 0.00 C ATOM 656 NH1 ARG A 40 1.812 7.106 4.114 1.00 0.00 N ATOM 657 NH2 ARG A 40 -0.243 6.689 5.057 1.00 0.00 N ATOM 0 H ARG A 40 -3.445 8.205 -0.192 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.897 10.674 1.093 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.886 8.497 1.685 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.005 8.505 0.170 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.242 10.488 0.832 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.739 10.684 2.270 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.122 8.356 1.667 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.410 9.638 2.826 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.068 8.428 3.508 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.387 7.610 3.439 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.238 6.412 4.729 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.246 6.869 5.110 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.184 5.995 5.671 1.00 0.00 H new ATOM 671 N GLU A 41 -1.888 10.349 -2.012 1.00 0.00 N ATOM 672 CA GLU A 41 -1.418 11.138 -3.135 1.00 0.00 C ATOM 673 C GLU A 41 -2.483 12.151 -3.584 1.00 0.00 C ATOM 674 O GLU A 41 -2.154 13.264 -3.927 1.00 0.00 O ATOM 675 CB GLU A 41 -0.926 10.272 -4.311 1.00 0.00 C ATOM 676 CG GLU A 41 -1.963 9.336 -4.891 1.00 0.00 C ATOM 677 CD GLU A 41 -1.483 8.617 -6.122 1.00 0.00 C ATOM 678 OE1 GLU A 41 -1.264 7.395 -6.079 1.00 0.00 O ATOM 679 OE2 GLU A 41 -1.311 9.278 -7.166 1.00 0.00 O ATOM 0 H GLU A 41 -2.131 9.383 -2.231 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.549 11.695 -2.785 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.568 10.930 -5.103 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.072 9.683 -3.977 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.245 8.603 -4.136 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.861 9.904 -5.135 1.00 0.00 H new ATOM 686 N GLY A 42 -3.756 11.772 -3.503 1.00 0.00 N ATOM 687 CA GLY A 42 -4.845 12.655 -3.915 1.00 0.00 C ATOM 688 C GLY A 42 -5.052 13.802 -2.951 1.00 0.00 C ATOM 689 O GLY A 42 -5.587 14.863 -3.320 1.00 0.00 O ATOM 0 H GLY A 42 -4.059 10.862 -3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.632 13.052 -4.908 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.767 12.079 -3.993 1.00 0.00 H new ATOM 693 N ARG A 43 -4.659 13.590 -1.716 1.00 0.00 N ATOM 694 CA ARG A 43 -4.733 14.623 -0.717 1.00 0.00 C ATOM 695 C ARG A 43 -3.513 15.522 -0.763 1.00 0.00 C ATOM 696 O ARG A 43 -3.605 16.716 -0.499 1.00 0.00 O ATOM 697 CB ARG A 43 -4.965 14.045 0.676 1.00 0.00 C ATOM 698 CG ARG A 43 -6.348 13.448 0.838 1.00 0.00 C ATOM 699 CD ARG A 43 -6.560 12.833 2.206 1.00 0.00 C ATOM 700 NE ARG A 43 -7.923 12.292 2.333 1.00 0.00 N ATOM 701 CZ ARG A 43 -8.226 10.998 2.523 1.00 0.00 C ATOM 702 NH1 ARG A 43 -7.269 10.119 2.754 1.00 0.00 N ATOM 703 NH2 ARG A 43 -9.493 10.591 2.516 1.00 0.00 N ATOM 0 H ARG A 43 -4.283 12.703 -1.381 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.599 15.243 -0.949 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.217 13.278 0.876 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.823 14.830 1.419 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -7.096 14.223 0.672 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -6.503 12.687 0.073 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.832 12.038 2.368 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.389 13.584 2.977 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.698 12.952 2.272 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.296 10.422 2.789 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.503 9.137 2.898 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.244 11.264 2.365 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.713 9.606 2.661 1.00 0.00 H new ATOM 717 N ARG A 44 -2.374 14.956 -1.112 1.00 0.00 N ATOM 718 CA ARG A 44 -1.155 15.736 -1.243 1.00 0.00 C ATOM 719 C ARG A 44 -1.190 16.534 -2.546 1.00 0.00 C ATOM 720 O ARG A 44 -0.781 17.700 -2.595 1.00 0.00 O ATOM 721 CB ARG A 44 0.082 14.823 -1.179 1.00 0.00 C ATOM 722 CG ARG A 44 1.423 15.546 -1.299 1.00 0.00 C ATOM 723 CD ARG A 44 1.602 16.613 -0.229 1.00 0.00 C ATOM 724 NE ARG A 44 1.465 16.086 1.134 1.00 0.00 N ATOM 725 CZ ARG A 44 1.166 16.837 2.208 1.00 0.00 C ATOM 726 NH1 ARG A 44 1.019 18.161 2.080 1.00 0.00 N ATOM 727 NH2 ARG A 44 1.024 16.270 3.401 1.00 0.00 N ATOM 0 H ARG A 44 -2.265 13.961 -1.310 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.088 16.437 -0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 44 0.064 14.277 -0.236 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.012 14.084 -1.977 1.00 0.00 H new ATOM 0 HG2 ARG A 44 2.233 14.820 -1.224 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.498 16.006 -2.284 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.586 17.069 -0.339 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.866 17.402 -0.383 1.00 0.00 H new ATOM 0 HE ARG A 44 1.606 15.086 1.275 1.00 0.00 H new ATOM 0 HH11 ARG A 44 1.134 18.601 1.167 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.792 18.730 2.895 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.142 15.262 3.504 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.797 16.843 4.214 1.00 0.00 H new ATOM 741 N GLU A 45 -1.676 15.910 -3.583 1.00 0.00 N ATOM 742 CA GLU A 45 -1.830 16.555 -4.851 1.00 0.00 C ATOM 743 C GLU A 45 -3.220 17.111 -4.965 1.00 0.00 C ATOM 744 O GLU A 45 -4.168 16.404 -5.345 1.00 0.00 O ATOM 745 CB GLU A 45 -1.551 15.612 -6.000 1.00 0.00 C ATOM 746 CG GLU A 45 -0.132 15.118 -6.054 1.00 0.00 C ATOM 747 CD GLU A 45 0.108 14.261 -7.251 1.00 0.00 C ATOM 748 OE1 GLU A 45 0.441 14.810 -8.325 1.00 0.00 O ATOM 749 OE2 GLU A 45 -0.050 13.038 -7.150 1.00 0.00 O ATOM 0 H GLU A 45 -1.977 14.935 -3.569 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.102 17.364 -4.909 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.221 14.755 -5.924 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -1.785 16.118 -6.937 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.549 15.969 -6.073 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.091 14.551 -5.150 1.00 0.00 H new ATOM 756 N VAL A 46 -3.354 18.350 -4.611 1.00 0.00 N ATOM 757 CA VAL A 46 -4.628 18.996 -4.624 1.00 0.00 C ATOM 758 C VAL A 46 -5.032 19.351 -6.040 1.00 0.00 C ATOM 759 O VAL A 46 -4.209 19.777 -6.862 1.00 0.00 O ATOM 760 CB VAL A 46 -4.673 20.250 -3.704 1.00 0.00 C ATOM 761 CG1 VAL A 46 -4.470 19.850 -2.252 1.00 0.00 C ATOM 762 CG2 VAL A 46 -3.629 21.282 -4.116 1.00 0.00 C ATOM 0 H VAL A 46 -2.583 18.943 -4.305 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.349 18.285 -4.220 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.657 20.706 -3.813 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.504 20.739 -1.622 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.259 19.161 -1.951 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.501 19.363 -2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.688 22.145 -3.452 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.635 20.840 -4.049 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -3.816 21.600 -5.142 1.00 0.00 H new ATOM 772 N ASP A 47 -6.257 19.114 -6.338 1.00 0.00 N ATOM 773 CA ASP A 47 -6.826 19.439 -7.612 1.00 0.00 C ATOM 774 C ASP A 47 -8.042 20.246 -7.363 1.00 0.00 C ATOM 775 O ASP A 47 -8.084 21.417 -7.738 1.00 0.00 O ATOM 776 CB ASP A 47 -7.185 18.193 -8.413 1.00 0.00 C ATOM 777 CG ASP A 47 -7.868 18.544 -9.721 1.00 0.00 C ATOM 778 OD1 ASP A 47 -7.164 18.820 -10.709 1.00 0.00 O ATOM 779 OD2 ASP A 47 -9.118 18.554 -9.782 1.00 0.00 O ATOM 780 OXT ASP A 47 -8.942 19.744 -6.672 1.00 0.00 O ATOM 0 H ASP A 47 -6.916 18.678 -5.693 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.095 19.992 -8.201 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.281 17.619 -8.617 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.841 17.555 -7.820 1.00 0.00 H new TER 785 ASP A 47