USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 355 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 NoAdj-H: A 38 HIS HE2 : A 38 HIS NE2 : A 64 ZNZN :(H bumps) USER MOD Set 1.1: A 30 HIS : no HD1:sc= -23.3! C(o=-23!,f=-25!) USER MOD Set 1.2: A 42 SER OG : rot 180:sc= 0.00283 USER MOD Set 2.1: A 28 THR OG1 : rot 41:sc= -0.714 USER MOD Set 2.2: A 37 HIS :FLIP no HE2:sc= -5.54! C(o=-8.3!,f=-6.2!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -3.05! USER MOD Single : A 32 THR OG1 : rot -55:sc= -7.52! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 53:sc= 0.305 USER MOD Single : A 46 HIS :FLIP no HE2:sc= -0.844! C(o=-3.1!,f=-0.84!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 60 ASN : amide:sc=-0.00122 X(o=-0.0012,f=-0.41) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 16 94.747 -11.104 -2.392 1.00 0.00 N ATOM 2 CA ARG A 16 94.176 -12.316 -2.971 1.00 0.00 C ATOM 3 C ARG A 16 93.148 -12.938 -2.029 1.00 0.00 C ATOM 4 O ARG A 16 92.925 -14.149 -2.048 1.00 0.00 O ATOM 5 CB ARG A 16 95.277 -13.329 -3.292 1.00 0.00 C ATOM 6 CG ARG A 16 95.718 -13.305 -4.748 1.00 0.00 C ATOM 7 CD ARG A 16 97.198 -12.974 -4.884 1.00 0.00 C ATOM 8 NE ARG A 16 97.987 -14.147 -5.256 1.00 0.00 N ATOM 9 CZ ARG A 16 99.207 -14.081 -5.783 1.00 0.00 C ATOM 10 NH1 ARG A 16 99.784 -12.904 -5.998 1.00 0.00 N ATOM 11 NH2 ARG A 16 99.855 -15.196 -6.094 1.00 0.00 N ATOM 0 HA ARG A 16 93.672 -12.041 -3.897 1.00 0.00 H new ATOM 0 HB2 ARG A 16 96.140 -13.130 -2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 16 94.923 -14.330 -3.044 1.00 0.00 H new ATOM 0 HG2 ARG A 16 95.519 -14.275 -5.204 1.00 0.00 H new ATOM 0 HG3 ARG A 16 95.129 -12.568 -5.294 1.00 0.00 H new ATOM 0 HD2 ARG A 16 97.328 -12.196 -5.636 1.00 0.00 H new ATOM 0 HD3 ARG A 16 97.568 -12.572 -3.941 1.00 0.00 H new ATOM 0 HE ARG A 16 97.579 -15.069 -5.103 1.00 0.00 H new ATOM 0 HH11 ARG A 16 99.292 -12.043 -5.759 1.00 0.00 H new ATOM 0 HH12 ARG A 16 100.719 -12.861 -6.402 1.00 0.00 H new ATOM 0 HH21 ARG A 16 99.418 -16.103 -5.929 1.00 0.00 H new ATOM 0 HH22 ARG A 16 100.790 -15.147 -6.498 1.00 0.00 H new ATOM 25 N GLU A 17 92.522 -12.099 -1.208 1.00 0.00 N ATOM 26 CA GLU A 17 91.512 -12.561 -0.260 1.00 0.00 C ATOM 27 C GLU A 17 90.464 -11.476 -0.023 1.00 0.00 C ATOM 28 O GLU A 17 89.375 -11.519 -0.595 1.00 0.00 O ATOM 29 CB GLU A 17 92.171 -12.961 1.063 1.00 0.00 C ATOM 30 CG GLU A 17 93.070 -14.181 0.951 1.00 0.00 C ATOM 31 CD GLU A 17 93.451 -14.750 2.303 1.00 0.00 C ATOM 32 OE1 GLU A 17 94.474 -14.311 2.867 1.00 0.00 O ATOM 33 OE2 GLU A 17 92.725 -15.639 2.798 1.00 0.00 O ATOM 0 H GLU A 17 92.697 -11.094 -1.180 1.00 0.00 H new ATOM 0 HA GLU A 17 91.015 -13.434 -0.682 1.00 0.00 H new ATOM 0 HB2 GLU A 17 92.757 -12.121 1.436 1.00 0.00 H new ATOM 0 HB3 GLU A 17 91.394 -13.159 1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 17 92.563 -14.949 0.367 1.00 0.00 H new ATOM 0 HG3 GLU A 17 93.975 -13.912 0.406 1.00 0.00 H new ATOM 40 N SER A 18 90.804 -10.500 0.815 1.00 0.00 N ATOM 41 CA SER A 18 89.899 -9.395 1.118 1.00 0.00 C ATOM 42 C SER A 18 90.397 -8.112 0.461 1.00 0.00 C ATOM 43 O SER A 18 91.575 -7.770 0.569 1.00 0.00 O ATOM 44 CB SER A 18 89.785 -9.202 2.633 1.00 0.00 C ATOM 45 OG SER A 18 88.634 -9.850 3.145 1.00 0.00 O ATOM 0 H SER A 18 91.702 -10.452 1.297 1.00 0.00 H new ATOM 0 HA SER A 18 88.912 -9.633 0.721 1.00 0.00 H new ATOM 0 HB2 SER A 18 90.676 -9.597 3.121 1.00 0.00 H new ATOM 0 HB3 SER A 18 89.740 -8.138 2.865 1.00 0.00 H new ATOM 0 HG SER A 18 88.585 -9.713 4.114 1.00 0.00 H new ATOM 51 N LYS A 19 89.505 -7.407 -0.231 1.00 0.00 N ATOM 52 CA LYS A 19 89.878 -6.178 -0.909 1.00 0.00 C ATOM 53 C LYS A 19 89.526 -4.953 -0.073 1.00 0.00 C ATOM 54 O LYS A 19 89.164 -5.064 1.099 1.00 0.00 O ATOM 55 CB LYS A 19 89.186 -6.088 -2.271 1.00 0.00 C ATOM 56 CG LYS A 19 89.214 -7.388 -3.063 1.00 0.00 C ATOM 57 CD LYS A 19 90.456 -7.490 -3.934 1.00 0.00 C ATOM 58 CE LYS A 19 90.466 -8.779 -4.742 1.00 0.00 C ATOM 59 NZ LYS A 19 91.466 -9.752 -4.225 1.00 0.00 N ATOM 0 H LYS A 19 88.524 -7.668 -0.334 1.00 0.00 H new ATOM 0 HA LYS A 19 90.958 -6.197 -1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 19 88.149 -5.787 -2.122 1.00 0.00 H new ATOM 0 HB3 LYS A 19 89.664 -5.305 -2.860 1.00 0.00 H new ATOM 0 HG2 LYS A 19 89.181 -8.233 -2.376 1.00 0.00 H new ATOM 0 HG3 LYS A 19 88.324 -7.452 -3.689 1.00 0.00 H new ATOM 0 HD2 LYS A 19 90.499 -6.636 -4.609 1.00 0.00 H new ATOM 0 HD3 LYS A 19 91.346 -7.446 -3.307 1.00 0.00 H new ATOM 0 HE2 LYS A 19 89.474 -9.230 -4.717 1.00 0.00 H new ATOM 0 HE3 LYS A 19 90.687 -8.552 -5.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 91.441 -10.616 -4.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 92.416 -9.332 -4.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 91.241 -9.989 -3.238 1.00 0.00 H new ATOM 73 N CYS A 20 89.640 -3.785 -0.694 1.00 0.00 N ATOM 74 CA CYS A 20 89.346 -2.518 -0.028 1.00 0.00 C ATOM 75 C CYS A 20 87.877 -2.125 -0.151 1.00 0.00 C ATOM 76 O CYS A 20 87.287 -1.620 0.802 1.00 0.00 O ATOM 77 CB CYS A 20 90.199 -1.392 -0.602 1.00 0.00 C ATOM 78 SG CYS A 20 89.975 0.187 0.279 1.00 0.00 S ATOM 0 H CYS A 20 89.936 -3.687 -1.665 1.00 0.00 H new ATOM 0 HA CYS A 20 89.580 -2.667 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.249 -1.680 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 20 89.949 -1.254 -1.654 1.00 0.00 H new ATOM 83 N PRO A 21 87.266 -2.301 -1.337 1.00 0.00 N ATOM 84 CA PRO A 21 85.869 -1.932 -1.550 1.00 0.00 C ATOM 85 C PRO A 21 84.960 -2.459 -0.448 1.00 0.00 C ATOM 86 O PRO A 21 84.250 -3.446 -0.632 1.00 0.00 O ATOM 87 CB PRO A 21 85.528 -2.583 -2.890 1.00 0.00 C ATOM 88 CG PRO A 21 86.828 -2.649 -3.614 1.00 0.00 C ATOM 89 CD PRO A 21 87.885 -2.846 -2.562 1.00 0.00 C ATOM 0 HA PRO A 21 85.725 -0.852 -1.542 1.00 0.00 H new ATOM 0 HB2 PRO A 21 85.100 -3.576 -2.751 1.00 0.00 H new ATOM 0 HB3 PRO A 21 84.795 -1.994 -3.442 1.00 0.00 H new ATOM 0 HG2 PRO A 21 86.833 -3.471 -4.330 1.00 0.00 H new ATOM 0 HG3 PRO A 21 87.006 -1.734 -4.178 1.00 0.00 H new ATOM 0 HD2 PRO A 21 88.143 -3.899 -2.446 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.805 -2.318 -2.815 1.00 0.00 H new ATOM 97 N THR A 22 85.003 -1.801 0.705 1.00 0.00 N ATOM 98 CA THR A 22 84.186 -2.212 1.839 1.00 0.00 C ATOM 99 C THR A 22 82.841 -1.483 1.796 1.00 0.00 C ATOM 100 O THR A 22 82.631 -0.631 0.934 1.00 0.00 O ATOM 101 CB THR A 22 84.946 -1.946 3.152 1.00 0.00 C ATOM 102 OG1 THR A 22 84.761 -3.012 4.063 1.00 0.00 O ATOM 103 CG2 THR A 22 84.553 -0.662 3.853 1.00 0.00 C ATOM 0 H THR A 22 85.591 -0.986 0.878 1.00 0.00 H new ATOM 0 HA THR A 22 83.984 -3.282 1.786 1.00 0.00 H new ATOM 0 HB THR A 22 85.990 -1.853 2.852 1.00 0.00 H new ATOM 0 HG1 THR A 22 85.253 -2.825 4.890 1.00 0.00 H new ATOM 0 HG21 THR A 22 85.136 -0.554 4.768 1.00 0.00 H new ATOM 0 HG22 THR A 22 84.748 0.186 3.196 1.00 0.00 H new ATOM 0 HG23 THR A 22 83.492 -0.693 4.101 1.00 0.00 H new ATOM 111 N PRO A 23 81.908 -1.799 2.718 1.00 0.00 N ATOM 112 CA PRO A 23 80.589 -1.157 2.753 1.00 0.00 C ATOM 113 C PRO A 23 80.658 0.341 2.474 1.00 0.00 C ATOM 114 O PRO A 23 79.709 0.933 1.959 1.00 0.00 O ATOM 115 CB PRO A 23 80.125 -1.427 4.180 1.00 0.00 C ATOM 116 CG PRO A 23 80.725 -2.750 4.510 1.00 0.00 C ATOM 117 CD PRO A 23 82.053 -2.799 3.796 1.00 0.00 C ATOM 0 HA PRO A 23 79.917 -1.543 1.987 1.00 0.00 H new ATOM 0 HB2 PRO A 23 80.468 -0.651 4.865 1.00 0.00 H new ATOM 0 HB3 PRO A 23 79.037 -1.454 4.248 1.00 0.00 H new ATOM 0 HG2 PRO A 23 80.857 -2.860 5.586 1.00 0.00 H new ATOM 0 HG3 PRO A 23 80.077 -3.564 4.184 1.00 0.00 H new ATOM 0 HD2 PRO A 23 82.877 -2.550 4.465 1.00 0.00 H new ATOM 0 HD3 PRO A 23 82.256 -3.792 3.396 1.00 0.00 H new ATOM 125 N GLY A 24 81.793 0.944 2.807 1.00 0.00 N ATOM 126 CA GLY A 24 81.978 2.359 2.577 1.00 0.00 C ATOM 127 C GLY A 24 82.656 2.649 1.251 1.00 0.00 C ATOM 128 O GLY A 24 82.013 3.130 0.315 1.00 0.00 O ATOM 0 H GLY A 24 82.591 0.473 3.234 1.00 0.00 H new ATOM 0 HA2 GLY A 24 81.009 2.858 2.602 1.00 0.00 H new ATOM 0 HA3 GLY A 24 82.575 2.780 3.386 1.00 0.00 H new ATOM 132 N CYS A 25 83.961 2.371 1.168 1.00 0.00 N ATOM 133 CA CYS A 25 84.726 2.625 -0.057 1.00 0.00 C ATOM 134 C CYS A 25 83.983 2.125 -1.295 1.00 0.00 C ATOM 135 O CYS A 25 83.105 1.267 -1.198 1.00 0.00 O ATOM 136 CB CYS A 25 86.113 1.963 -0.002 1.00 0.00 C ATOM 137 SG CYS A 25 87.141 2.409 -1.447 1.00 0.00 S ATOM 0 H CYS A 25 84.508 1.972 1.931 1.00 0.00 H new ATOM 0 HA CYS A 25 84.849 3.706 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.623 2.265 0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 25 85.997 0.880 0.040 1.00 0.00 H new ATOM 142 N ASP A 26 84.339 2.666 -2.463 1.00 0.00 N ATOM 143 CA ASP A 26 83.703 2.263 -3.709 1.00 0.00 C ATOM 144 C ASP A 26 84.614 1.339 -4.511 1.00 0.00 C ATOM 145 O ASP A 26 84.148 0.405 -5.162 1.00 0.00 O ATOM 146 CB ASP A 26 83.356 3.498 -4.540 1.00 0.00 C ATOM 147 CG ASP A 26 82.407 3.184 -5.681 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.182 3.164 -5.445 1.00 0.00 O ATOM 149 OD2 ASP A 26 82.893 2.960 -6.810 1.00 0.00 O ATOM 0 H ASP A 26 85.060 3.380 -2.567 1.00 0.00 H new ATOM 0 HA ASP A 26 82.789 1.720 -3.467 1.00 0.00 H new ATOM 0 HB2 ASP A 26 82.905 4.251 -3.894 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.272 3.930 -4.942 1.00 0.00 H new ATOM 154 N GLY A 27 85.914 1.620 -4.478 1.00 0.00 N ATOM 155 CA GLY A 27 86.867 0.821 -5.224 1.00 0.00 C ATOM 156 C GLY A 27 86.967 1.308 -6.640 1.00 0.00 C ATOM 157 O GLY A 27 87.028 0.525 -7.588 1.00 0.00 O ATOM 0 H GLY A 27 86.323 2.388 -3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 27 87.845 0.871 -4.746 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.560 -0.225 -5.214 1.00 0.00 H new ATOM 161 N THR A 28 86.965 2.616 -6.757 1.00 0.00 N ATOM 162 CA THR A 28 87.037 3.285 -8.026 1.00 0.00 C ATOM 163 C THR A 28 87.554 4.710 -7.806 1.00 0.00 C ATOM 164 O THR A 28 86.871 5.698 -8.060 1.00 0.00 O ATOM 165 CB THR A 28 85.649 3.247 -8.684 1.00 0.00 C ATOM 166 OG1 THR A 28 85.576 2.196 -9.630 1.00 0.00 O ATOM 167 CG2 THR A 28 85.230 4.519 -9.388 1.00 0.00 C ATOM 0 H THR A 28 86.912 3.250 -5.959 1.00 0.00 H new ATOM 0 HA THR A 28 87.733 2.788 -8.702 1.00 0.00 H new ATOM 0 HB THR A 28 84.967 3.101 -7.847 1.00 0.00 H new ATOM 0 HG1 THR A 28 86.017 1.399 -9.268 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.237 4.387 -9.818 1.00 0.00 H new ATOM 0 HG22 THR A 28 85.210 5.341 -8.672 1.00 0.00 H new ATOM 0 HG23 THR A 28 85.941 4.747 -10.182 1.00 0.00 H new ATOM 175 N GLY A 29 88.775 4.793 -7.305 1.00 0.00 N ATOM 176 CA GLY A 29 89.378 6.076 -7.027 1.00 0.00 C ATOM 177 C GLY A 29 90.735 5.921 -6.386 1.00 0.00 C ATOM 178 O GLY A 29 90.971 6.424 -5.288 1.00 0.00 O ATOM 0 H GLY A 29 89.362 3.989 -7.085 1.00 0.00 H new ATOM 0 HA2 GLY A 29 89.474 6.642 -7.953 1.00 0.00 H new ATOM 0 HA3 GLY A 29 88.727 6.650 -6.368 1.00 0.00 H new ATOM 182 N HIS A 30 91.624 5.210 -7.081 1.00 0.00 N ATOM 183 CA HIS A 30 92.982 4.951 -6.605 1.00 0.00 C ATOM 184 C HIS A 30 93.577 6.146 -5.884 1.00 0.00 C ATOM 185 O HIS A 30 92.979 7.217 -5.820 1.00 0.00 O ATOM 186 CB HIS A 30 93.865 4.560 -7.776 1.00 0.00 C ATOM 187 CG HIS A 30 94.931 3.546 -7.475 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.218 3.911 -7.153 1.00 0.00 N ATOM 189 CD2 HIS A 30 94.859 2.194 -7.533 1.00 0.00 C ATOM 190 CE1 HIS A 30 96.894 2.775 -7.032 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.110 1.713 -7.252 1.00 0.00 N ATOM 0 H HIS A 30 91.421 4.797 -7.991 1.00 0.00 H new ATOM 0 HA HIS A 30 92.930 4.133 -5.886 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.231 4.169 -8.571 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.343 5.460 -8.163 1.00 0.00 H new ATOM 0 HD2 HIS A 30 93.981 1.607 -7.758 1.00 0.00 H new ATOM 0 HE1 HIS A 30 97.944 2.715 -6.787 1.00 0.00 H new ATOM 0 HE2 HIS A 30 96.391 0.733 -7.217 1.00 0.00 H new ATOM 199 N VAL A 31 94.749 5.927 -5.325 1.00 0.00 N ATOM 200 CA VAL A 31 95.450 6.952 -4.555 1.00 0.00 C ATOM 201 C VAL A 31 95.524 8.309 -5.267 1.00 0.00 C ATOM 202 O VAL A 31 95.496 9.350 -4.615 1.00 0.00 O ATOM 203 CB VAL A 31 96.876 6.499 -4.182 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.714 6.284 -5.434 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.537 7.509 -3.254 1.00 0.00 C ATOM 0 H VAL A 31 95.247 5.039 -5.387 1.00 0.00 H new ATOM 0 HA VAL A 31 94.855 7.086 -3.651 1.00 0.00 H new ATOM 0 HB VAL A 31 96.806 5.549 -3.652 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.717 5.965 -5.150 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.251 5.517 -6.054 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.775 7.216 -5.995 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.542 7.170 -3.004 1.00 0.00 H new ATOM 0 HG22 VAL A 31 97.594 8.477 -3.752 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.948 7.604 -2.342 1.00 0.00 H new ATOM 215 N THR A 32 95.619 8.307 -6.592 1.00 0.00 N ATOM 216 CA THR A 32 95.688 9.546 -7.343 1.00 0.00 C ATOM 217 C THR A 32 94.558 9.606 -8.361 1.00 0.00 C ATOM 218 O THR A 32 94.432 10.578 -9.102 1.00 0.00 O ATOM 219 CB THR A 32 97.034 9.649 -8.062 1.00 0.00 C ATOM 220 OG1 THR A 32 97.030 8.846 -9.229 1.00 0.00 O ATOM 221 CG2 THR A 32 98.208 9.212 -7.214 1.00 0.00 C ATOM 0 H THR A 32 95.650 7.462 -7.163 1.00 0.00 H new ATOM 0 HA THR A 32 95.587 10.381 -6.649 1.00 0.00 H new ATOM 0 HB THR A 32 97.156 10.706 -8.299 1.00 0.00 H new ATOM 0 HG1 THR A 32 96.786 7.927 -8.993 1.00 0.00 H new ATOM 0 HG21 THR A 32 99.129 9.312 -7.788 1.00 0.00 H new ATOM 0 HG22 THR A 32 98.266 9.838 -6.323 1.00 0.00 H new ATOM 0 HG23 THR A 32 98.076 8.171 -6.918 1.00 0.00 H new ATOM 229 N GLY A 33 93.754 8.545 -8.418 1.00 0.00 N ATOM 230 CA GLY A 33 92.686 8.495 -9.376 1.00 0.00 C ATOM 231 C GLY A 33 93.249 8.427 -10.770 1.00 0.00 C ATOM 232 O GLY A 33 92.544 8.632 -11.758 1.00 0.00 O ATOM 0 H GLY A 33 93.831 7.726 -7.815 1.00 0.00 H new ATOM 0 HA2 GLY A 33 92.056 7.626 -9.186 1.00 0.00 H new ATOM 0 HA3 GLY A 33 92.052 9.376 -9.273 1.00 0.00 H new ATOM 236 N LEU A 34 94.536 8.101 -10.836 1.00 0.00 N ATOM 237 CA LEU A 34 95.231 7.973 -12.101 1.00 0.00 C ATOM 238 C LEU A 34 95.323 6.513 -12.457 1.00 0.00 C ATOM 239 O LEU A 34 95.961 6.119 -13.436 1.00 0.00 O ATOM 240 CB LEU A 34 96.615 8.598 -12.023 1.00 0.00 C ATOM 241 CG LEU A 34 96.578 10.034 -11.545 1.00 0.00 C ATOM 242 CD1 LEU A 34 97.961 10.510 -11.124 1.00 0.00 C ATOM 243 CD2 LEU A 34 96.001 10.942 -12.621 1.00 0.00 C ATOM 0 H LEU A 34 95.118 7.920 -10.018 1.00 0.00 H new ATOM 0 HA LEU A 34 94.677 8.503 -12.876 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.238 8.010 -11.349 1.00 0.00 H new ATOM 0 HB3 LEU A 34 97.084 8.558 -13.006 1.00 0.00 H new ATOM 0 HG LEU A 34 95.929 10.080 -10.671 1.00 0.00 H new ATOM 0 HD11 LEU A 34 97.902 11.545 -10.786 1.00 0.00 H new ATOM 0 HD12 LEU A 34 98.330 9.883 -10.312 1.00 0.00 H new ATOM 0 HD13 LEU A 34 98.642 10.444 -11.972 1.00 0.00 H new ATOM 0 HD21 LEU A 34 95.983 11.970 -12.258 1.00 0.00 H new ATOM 0 HD22 LEU A 34 96.620 10.884 -13.516 1.00 0.00 H new ATOM 0 HD23 LEU A 34 94.986 10.624 -12.860 1.00 0.00 H new ATOM 255 N TYR A 35 94.660 5.716 -11.634 1.00 0.00 N ATOM 256 CA TYR A 35 94.623 4.281 -11.823 1.00 0.00 C ATOM 257 C TYR A 35 93.193 3.853 -12.122 1.00 0.00 C ATOM 258 O TYR A 35 92.240 4.538 -11.739 1.00 0.00 O ATOM 259 CB TYR A 35 95.130 3.527 -10.588 1.00 0.00 C ATOM 260 CG TYR A 35 96.414 4.065 -9.994 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.490 5.375 -9.581 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.535 3.262 -9.831 1.00 0.00 C ATOM 263 CE1 TYR A 35 97.643 5.887 -9.023 1.00 0.00 C ATOM 264 CE2 TYR A 35 98.695 3.762 -9.277 1.00 0.00 C ATOM 265 CZ TYR A 35 98.747 5.077 -8.876 1.00 0.00 C ATOM 266 OH TYR A 35 99.899 5.581 -8.319 1.00 0.00 O ATOM 0 H TYR A 35 94.137 6.046 -10.823 1.00 0.00 H new ATOM 0 HA TYR A 35 95.280 4.035 -12.657 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.355 3.551 -9.822 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.281 2.481 -10.856 1.00 0.00 H new ATOM 0 HD1 TYR A 35 95.629 6.016 -9.696 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.498 2.229 -10.143 1.00 0.00 H new ATOM 0 HE1 TYR A 35 97.680 6.918 -8.703 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.558 3.124 -9.159 1.00 0.00 H new ATOM 0 HH TYR A 35 100.582 4.878 -8.287 1.00 0.00 H new ATOM 276 N PRO A 36 92.999 2.716 -12.788 1.00 0.00 N ATOM 277 CA PRO A 36 91.663 2.226 -13.089 1.00 0.00 C ATOM 278 C PRO A 36 90.997 1.678 -11.831 1.00 0.00 C ATOM 279 O PRO A 36 90.541 0.535 -11.815 1.00 0.00 O ATOM 280 CB PRO A 36 91.898 1.103 -14.117 1.00 0.00 C ATOM 281 CG PRO A 36 93.359 1.142 -14.444 1.00 0.00 C ATOM 282 CD PRO A 36 94.037 1.807 -13.281 1.00 0.00 C ATOM 0 HA PRO A 36 91.004 3.007 -13.468 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.616 0.133 -13.707 1.00 0.00 H new ATOM 0 HB3 PRO A 36 91.294 1.259 -15.011 1.00 0.00 H new ATOM 0 HG2 PRO A 36 93.749 0.136 -14.598 1.00 0.00 H new ATOM 0 HG3 PRO A 36 93.536 1.697 -15.365 1.00 0.00 H new ATOM 0 HD2 PRO A 36 94.340 1.086 -12.521 1.00 0.00 H new ATOM 0 HD3 PRO A 36 94.935 2.344 -13.587 1.00 0.00 H new ATOM 290 N HIS A 37 90.997 2.489 -10.752 1.00 0.00 N ATOM 291 CA HIS A 37 90.446 2.083 -9.471 1.00 0.00 C ATOM 292 C HIS A 37 91.550 1.428 -8.686 1.00 0.00 C ATOM 293 O HIS A 37 92.692 1.384 -9.134 1.00 0.00 O ATOM 294 CB HIS A 37 89.269 1.112 -9.611 1.00 0.00 C ATOM 295 CG HIS A 37 88.320 1.465 -10.716 1.00 0.00 C ATOM 296 ND1 HIS A 37 87.822 2.673 -11.072 1.00 0.00 N flip ATOM 297 CD2 HIS A 37 87.827 0.507 -11.568 1.00 0.00 C flip ATOM 298 CE1 HIS A 37 87.011 2.464 -12.158 1.00 0.00 C flip ATOM 299 NE2 HIS A 37 87.046 1.147 -12.418 1.00 0.00 N flip ATOM 0 H HIS A 37 91.380 3.435 -10.758 1.00 0.00 H new ATOM 0 HA HIS A 37 90.059 2.968 -8.965 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.657 0.108 -9.785 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.721 1.083 -8.669 1.00 0.00 H new ATOM 0 HD1 HIS A 37 88.013 3.567 -10.619 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.036 -0.552 -11.547 1.00 0.00 H new ATOM 0 HE1 HIS A 37 86.452 3.213 -12.699 1.00 0.00 H new ATOM 307 N HIS A 38 91.211 0.892 -7.541 1.00 0.00 N ATOM 308 CA HIS A 38 92.207 0.201 -6.723 1.00 0.00 C ATOM 309 C HIS A 38 91.705 -1.165 -6.287 1.00 0.00 C ATOM 310 O HIS A 38 90.629 -1.295 -5.703 1.00 0.00 O ATOM 311 CB HIS A 38 92.632 1.040 -5.517 1.00 0.00 C ATOM 312 CG HIS A 38 91.503 1.518 -4.670 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.866 2.717 -4.859 1.00 0.00 N ATOM 314 CD2 HIS A 38 90.920 0.940 -3.595 1.00 0.00 C ATOM 315 CE1 HIS A 38 89.927 2.832 -3.911 1.00 0.00 C ATOM 316 NE2 HIS A 38 89.918 1.777 -3.107 1.00 0.00 N ATOM 0 H HIS A 38 90.270 0.913 -7.148 1.00 0.00 H new ATOM 0 HA HIS A 38 93.090 0.054 -7.345 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.309 0.449 -4.899 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.195 1.903 -5.871 1.00 0.00 H new ATOM 0 HD1 HIS A 38 91.070 3.399 -5.590 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.189 -0.020 -3.180 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.261 3.677 -3.813 1.00 0.00 H new ATOM 324 N ARG A 39 92.493 -2.185 -6.604 1.00 0.00 N ATOM 325 CA ARG A 39 92.151 -3.558 -6.279 1.00 0.00 C ATOM 326 C ARG A 39 91.862 -3.722 -4.792 1.00 0.00 C ATOM 327 O ARG A 39 90.990 -4.501 -4.410 1.00 0.00 O ATOM 328 CB ARG A 39 93.288 -4.494 -6.695 1.00 0.00 C ATOM 329 CG ARG A 39 92.836 -5.632 -7.597 1.00 0.00 C ATOM 330 CD ARG A 39 93.868 -5.929 -8.674 1.00 0.00 C ATOM 331 NE ARG A 39 93.600 -5.188 -9.904 1.00 0.00 N ATOM 332 CZ ARG A 39 92.695 -5.556 -10.808 1.00 0.00 C ATOM 333 NH1 ARG A 39 91.970 -6.652 -10.625 1.00 0.00 N ATOM 334 NH2 ARG A 39 92.514 -4.825 -11.900 1.00 0.00 N ATOM 0 H ARG A 39 93.383 -2.081 -7.092 1.00 0.00 H new ATOM 0 HA ARG A 39 91.247 -3.818 -6.829 1.00 0.00 H new ATOM 0 HB2 ARG A 39 94.055 -3.915 -7.210 1.00 0.00 H new ATOM 0 HB3 ARG A 39 93.750 -4.911 -5.801 1.00 0.00 H new ATOM 0 HG2 ARG A 39 92.665 -6.527 -6.998 1.00 0.00 H new ATOM 0 HG3 ARG A 39 91.885 -5.373 -8.063 1.00 0.00 H new ATOM 0 HD2 ARG A 39 94.861 -5.673 -8.305 1.00 0.00 H new ATOM 0 HD3 ARG A 39 93.873 -6.998 -8.888 1.00 0.00 H new ATOM 0 HE ARG A 39 94.138 -4.339 -10.080 1.00 0.00 H new ATOM 0 HH11 ARG A 39 92.104 -7.218 -9.787 1.00 0.00 H new ATOM 0 HH12 ARG A 39 91.278 -6.928 -11.322 1.00 0.00 H new ATOM 0 HH21 ARG A 39 93.068 -3.981 -12.047 1.00 0.00 H new ATOM 0 HH22 ARG A 39 91.821 -5.107 -12.593 1.00 0.00 H new ATOM 348 N SER A 40 92.592 -2.984 -3.954 1.00 0.00 N ATOM 349 CA SER A 40 92.402 -3.067 -2.512 1.00 0.00 C ATOM 350 C SER A 40 93.503 -2.342 -1.746 1.00 0.00 C ATOM 351 O SER A 40 94.459 -2.968 -1.284 1.00 0.00 O ATOM 352 CB SER A 40 92.367 -4.528 -2.061 1.00 0.00 C ATOM 353 OG SER A 40 93.479 -5.246 -2.565 1.00 0.00 O ATOM 0 H SER A 40 93.314 -2.328 -4.250 1.00 0.00 H new ATOM 0 HA SER A 40 91.451 -2.582 -2.291 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.363 -4.575 -0.972 1.00 0.00 H new ATOM 0 HB3 SER A 40 91.444 -4.995 -2.403 1.00 0.00 H new ATOM 0 HG SER A 40 94.306 -4.777 -2.328 1.00 0.00 H new ATOM 359 N LEU A 41 93.352 -1.030 -1.578 1.00 0.00 N ATOM 360 CA LEU A 41 94.323 -0.236 -0.830 1.00 0.00 C ATOM 361 C LEU A 41 95.608 0.010 -1.617 1.00 0.00 C ATOM 362 O LEU A 41 96.450 0.803 -1.195 1.00 0.00 O ATOM 363 CB LEU A 41 94.639 -0.907 0.506 1.00 0.00 C ATOM 364 CG LEU A 41 93.422 -1.483 1.226 1.00 0.00 C ATOM 365 CD1 LEU A 41 93.849 -2.490 2.283 1.00 0.00 C ATOM 366 CD2 LEU A 41 92.596 -0.367 1.843 1.00 0.00 C ATOM 0 H LEU A 41 92.567 -0.495 -1.950 1.00 0.00 H new ATOM 0 HA LEU A 41 93.868 0.738 -0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 41 95.358 -1.708 0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 41 95.122 -0.180 1.159 1.00 0.00 H new ATOM 0 HG LEU A 41 92.803 -2.004 0.496 1.00 0.00 H new ATOM 0 HD11 LEU A 41 92.967 -2.888 2.784 1.00 0.00 H new ATOM 0 HD12 LEU A 41 94.396 -3.305 1.809 1.00 0.00 H new ATOM 0 HD13 LEU A 41 94.491 -1.999 3.015 1.00 0.00 H new ATOM 0 HD21 LEU A 41 91.732 -0.793 2.353 1.00 0.00 H new ATOM 0 HD22 LEU A 41 93.205 0.183 2.560 1.00 0.00 H new ATOM 0 HD23 LEU A 41 92.257 0.311 1.059 1.00 0.00 H new ATOM 378 N SER A 42 95.759 -0.645 -2.768 1.00 0.00 N ATOM 379 CA SER A 42 96.945 -0.441 -3.591 1.00 0.00 C ATOM 380 C SER A 42 97.128 1.050 -3.854 1.00 0.00 C ATOM 381 O SER A 42 98.243 1.534 -4.054 1.00 0.00 O ATOM 382 CB SER A 42 96.819 -1.199 -4.913 1.00 0.00 C ATOM 383 OG SER A 42 95.499 -1.121 -5.422 1.00 0.00 O ATOM 0 H SER A 42 95.085 -1.311 -3.145 1.00 0.00 H new ATOM 0 HA SER A 42 97.816 -0.825 -3.060 1.00 0.00 H new ATOM 0 HB2 SER A 42 97.518 -0.786 -5.641 1.00 0.00 H new ATOM 0 HB3 SER A 42 97.094 -2.243 -4.765 1.00 0.00 H new ATOM 0 HG SER A 42 95.445 -1.612 -6.268 1.00 0.00 H new ATOM 389 N GLY A 43 96.007 1.765 -3.829 1.00 0.00 N ATOM 390 CA GLY A 43 96.003 3.196 -4.031 1.00 0.00 C ATOM 391 C GLY A 43 95.155 3.871 -2.983 1.00 0.00 C ATOM 392 O GLY A 43 95.666 4.413 -2.002 1.00 0.00 O ATOM 0 H GLY A 43 95.083 1.363 -3.668 1.00 0.00 H new ATOM 0 HA2 GLY A 43 97.022 3.579 -3.986 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.619 3.429 -5.024 1.00 0.00 H new ATOM 396 N CYS A 44 93.849 3.782 -3.182 1.00 0.00 N ATOM 397 CA CYS A 44 92.851 4.338 -2.243 1.00 0.00 C ATOM 398 C CYS A 44 93.362 5.537 -1.411 1.00 0.00 C ATOM 399 O CYS A 44 93.912 5.349 -0.328 1.00 0.00 O ATOM 400 CB CYS A 44 92.417 3.241 -1.275 1.00 0.00 C ATOM 401 SG CYS A 44 90.790 3.518 -0.519 1.00 0.00 S ATOM 0 H CYS A 44 93.437 3.325 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 44 92.028 4.703 -2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.401 2.289 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.162 3.153 -0.485 1.00 0.00 H new ATOM 406 N PRO A 45 93.149 6.782 -1.884 1.00 0.00 N ATOM 407 CA PRO A 45 93.551 8.007 -1.197 1.00 0.00 C ATOM 408 C PRO A 45 92.377 8.743 -0.556 1.00 0.00 C ATOM 409 O PRO A 45 92.540 9.842 -0.025 1.00 0.00 O ATOM 410 CB PRO A 45 94.027 8.831 -2.374 1.00 0.00 C ATOM 411 CG PRO A 45 92.998 8.532 -3.427 1.00 0.00 C ATOM 412 CD PRO A 45 92.478 7.129 -3.141 1.00 0.00 C ATOM 0 HA PRO A 45 94.261 7.824 -0.391 1.00 0.00 H new ATOM 0 HB2 PRO A 45 94.064 9.894 -2.135 1.00 0.00 H new ATOM 0 HB3 PRO A 45 95.028 8.541 -2.693 1.00 0.00 H new ATOM 0 HG2 PRO A 45 92.187 9.260 -3.394 1.00 0.00 H new ATOM 0 HG3 PRO A 45 93.436 8.587 -4.424 1.00 0.00 H new ATOM 0 HD2 PRO A 45 91.393 7.113 -3.038 1.00 0.00 H new ATOM 0 HD3 PRO A 45 92.732 6.433 -3.940 1.00 0.00 H new ATOM 420 N HIS A 46 91.187 8.157 -0.663 1.00 0.00 N ATOM 421 CA HIS A 46 89.971 8.767 -0.144 1.00 0.00 C ATOM 422 C HIS A 46 90.223 9.500 1.172 1.00 0.00 C ATOM 423 O HIS A 46 89.946 10.693 1.287 1.00 0.00 O ATOM 424 CB HIS A 46 88.893 7.705 0.067 1.00 0.00 C ATOM 425 CG HIS A 46 88.351 7.071 -1.187 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.356 5.765 -1.558 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 87.668 7.797 -2.135 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 87.666 5.678 -2.736 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.271 6.918 -3.044 1.00 0.00 N flip ATOM 0 H HIS A 46 91.041 7.252 -1.109 1.00 0.00 H new ATOM 0 HA HIS A 46 89.633 9.494 -0.882 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.301 6.919 0.703 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.064 8.157 0.612 1.00 0.00 H new ATOM 0 HD1 HIS A 46 88.792 4.994 -1.053 1.00 0.00 H new ATOM 0 HD2 HIS A 46 87.492 8.863 -2.138 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.477 4.781 -3.307 1.00 0.00 H new ATOM 437 N LYS A 47 90.735 8.770 2.159 1.00 0.00 N ATOM 438 CA LYS A 47 91.007 9.334 3.477 1.00 0.00 C ATOM 439 C LYS A 47 91.694 8.316 4.361 1.00 0.00 C ATOM 440 O LYS A 47 92.818 8.522 4.818 1.00 0.00 O ATOM 441 CB LYS A 47 89.697 9.748 4.133 1.00 0.00 C ATOM 442 CG LYS A 47 89.256 11.161 3.802 1.00 0.00 C ATOM 443 CD LYS A 47 88.486 11.787 4.955 1.00 0.00 C ATOM 444 CE LYS A 47 88.801 13.265 5.106 1.00 0.00 C ATOM 445 NZ LYS A 47 88.732 13.706 6.526 1.00 0.00 N ATOM 0 H LYS A 47 90.971 7.782 2.070 1.00 0.00 H new ATOM 0 HA LYS A 47 91.658 10.199 3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 47 88.915 9.054 3.826 1.00 0.00 H new ATOM 0 HB3 LYS A 47 89.800 9.655 5.214 1.00 0.00 H new ATOM 0 HG2 LYS A 47 90.129 11.772 3.572 1.00 0.00 H new ATOM 0 HG3 LYS A 47 88.631 11.149 2.909 1.00 0.00 H new ATOM 0 HD2 LYS A 47 87.416 11.658 4.790 1.00 0.00 H new ATOM 0 HD3 LYS A 47 88.731 11.267 5.881 1.00 0.00 H new ATOM 0 HE2 LYS A 47 89.797 13.466 4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 47 88.099 13.848 4.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 88.953 14.720 6.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 87.774 13.538 6.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 89.420 13.168 7.090 1.00 0.00 H new ATOM 459 N ASP A 48 90.962 7.234 4.590 1.00 0.00 N ATOM 460 CA ASP A 48 91.358 6.107 5.416 1.00 0.00 C ATOM 461 C ASP A 48 90.231 5.743 6.379 1.00 0.00 C ATOM 462 O ASP A 48 90.226 4.668 6.969 1.00 0.00 O ATOM 463 CB ASP A 48 92.609 6.444 6.184 1.00 0.00 C ATOM 464 CG ASP A 48 93.194 5.254 6.913 1.00 0.00 C ATOM 465 OD1 ASP A 48 93.803 4.393 6.245 1.00 0.00 O ATOM 466 OD2 ASP A 48 93.051 5.185 8.150 1.00 0.00 O ATOM 0 H ASP A 48 90.033 7.115 4.185 1.00 0.00 H new ATOM 0 HA ASP A 48 91.561 5.251 4.773 1.00 0.00 H new ATOM 0 HB2 ASP A 48 93.354 6.844 5.496 1.00 0.00 H new ATOM 0 HB3 ASP A 48 92.385 7.231 6.905 1.00 0.00 H new ATOM 471 N ARG A 49 89.279 6.659 6.514 1.00 0.00 N ATOM 472 CA ARG A 49 88.123 6.480 7.395 1.00 0.00 C ATOM 473 C ARG A 49 87.147 5.428 6.866 1.00 0.00 C ATOM 474 O ARG A 49 86.956 5.286 5.658 1.00 0.00 O ATOM 475 CB ARG A 49 87.396 7.817 7.564 1.00 0.00 C ATOM 476 CG ARG A 49 86.872 8.063 8.970 1.00 0.00 C ATOM 477 CD ARG A 49 86.407 9.499 9.148 1.00 0.00 C ATOM 478 NE ARG A 49 84.955 9.625 9.047 1.00 0.00 N ATOM 479 CZ ARG A 49 84.324 10.776 8.825 1.00 0.00 C ATOM 480 NH1 ARG A 49 85.015 11.901 8.684 1.00 0.00 N ATOM 481 NH2 ARG A 49 83.001 10.803 8.747 1.00 0.00 N ATOM 0 H ARG A 49 89.284 7.549 6.016 1.00 0.00 H new ATOM 0 HA ARG A 49 88.495 6.127 8.357 1.00 0.00 H new ATOM 0 HB2 ARG A 49 88.076 8.625 7.294 1.00 0.00 H new ATOM 0 HB3 ARG A 49 86.561 7.856 6.864 1.00 0.00 H new ATOM 0 HG2 ARG A 49 86.045 7.384 9.175 1.00 0.00 H new ATOM 0 HG3 ARG A 49 87.655 7.840 9.695 1.00 0.00 H new ATOM 0 HD2 ARG A 49 86.735 9.868 10.120 1.00 0.00 H new ATOM 0 HD3 ARG A 49 86.878 10.128 8.393 1.00 0.00 H new ATOM 0 HE ARG A 49 84.392 8.781 9.153 1.00 0.00 H new ATOM 0 HH11 ARG A 49 86.033 11.885 8.746 1.00 0.00 H new ATOM 0 HH12 ARG A 49 84.528 12.781 8.514 1.00 0.00 H new ATOM 0 HH21 ARG A 49 82.466 9.942 8.857 1.00 0.00 H new ATOM 0 HH22 ARG A 49 82.518 11.685 8.577 1.00 0.00 H new ATOM 495 N VAL A 50 86.521 4.702 7.795 1.00 0.00 N ATOM 496 CA VAL A 50 85.551 3.659 7.459 1.00 0.00 C ATOM 497 C VAL A 50 84.595 4.072 6.332 1.00 0.00 C ATOM 498 O VAL A 50 84.379 3.292 5.405 1.00 0.00 O ATOM 499 CB VAL A 50 84.747 3.191 8.701 1.00 0.00 C ATOM 500 CG1 VAL A 50 84.283 4.366 9.547 1.00 0.00 C ATOM 501 CG2 VAL A 50 83.564 2.320 8.294 1.00 0.00 C ATOM 0 H VAL A 50 86.672 4.820 8.797 1.00 0.00 H new ATOM 0 HA VAL A 50 86.142 2.819 7.094 1.00 0.00 H new ATOM 0 HB VAL A 50 85.420 2.590 9.312 1.00 0.00 H new ATOM 0 HG11 VAL A 50 83.724 3.997 10.407 1.00 0.00 H new ATOM 0 HG12 VAL A 50 85.149 4.930 9.892 1.00 0.00 H new ATOM 0 HG13 VAL A 50 83.643 5.014 8.949 1.00 0.00 H new ATOM 0 HG21 VAL A 50 83.019 2.007 9.185 1.00 0.00 H new ATOM 0 HG22 VAL A 50 82.900 2.889 7.644 1.00 0.00 H new ATOM 0 HG23 VAL A 50 83.926 1.440 7.762 1.00 0.00 H new ATOM 511 N PRO A 51 84.006 5.289 6.363 1.00 0.00 N ATOM 512 CA PRO A 51 83.094 5.733 5.303 1.00 0.00 C ATOM 513 C PRO A 51 83.701 5.506 3.920 1.00 0.00 C ATOM 514 O PRO A 51 84.825 5.024 3.808 1.00 0.00 O ATOM 515 CB PRO A 51 82.905 7.234 5.577 1.00 0.00 C ATOM 516 CG PRO A 51 83.911 7.587 6.621 1.00 0.00 C ATOM 517 CD PRO A 51 84.169 6.326 7.391 1.00 0.00 C ATOM 0 HA PRO A 51 82.154 5.182 5.308 1.00 0.00 H new ATOM 0 HB2 PRO A 51 83.060 7.819 4.671 1.00 0.00 H new ATOM 0 HB3 PRO A 51 81.893 7.444 5.923 1.00 0.00 H new ATOM 0 HG2 PRO A 51 84.829 7.962 6.167 1.00 0.00 H new ATOM 0 HG3 PRO A 51 83.535 8.373 7.275 1.00 0.00 H new ATOM 0 HD2 PRO A 51 85.168 6.313 7.826 1.00 0.00 H new ATOM 0 HD3 PRO A 51 83.463 6.199 8.211 1.00 0.00 H new ATOM 525 N PRO A 52 82.971 5.845 2.841 1.00 0.00 N ATOM 526 CA PRO A 52 83.457 5.667 1.469 1.00 0.00 C ATOM 527 C PRO A 52 84.887 6.160 1.279 1.00 0.00 C ATOM 528 O PRO A 52 85.120 7.156 0.596 1.00 0.00 O ATOM 529 CB PRO A 52 82.476 6.496 0.620 1.00 0.00 C ATOM 530 CG PRO A 52 81.604 7.225 1.592 1.00 0.00 C ATOM 531 CD PRO A 52 81.624 6.420 2.858 1.00 0.00 C ATOM 0 HA PRO A 52 83.490 4.614 1.191 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.011 7.194 -0.024 1.00 0.00 H new ATOM 0 HB3 PRO A 52 81.883 5.853 -0.030 1.00 0.00 H new ATOM 0 HG2 PRO A 52 81.976 8.235 1.767 1.00 0.00 H new ATOM 0 HG3 PRO A 52 80.588 7.321 1.208 1.00 0.00 H new ATOM 0 HD2 PRO A 52 81.458 7.042 3.738 1.00 0.00 H new ATOM 0 HD3 PRO A 52 80.853 5.650 2.862 1.00 0.00 H new ATOM 539 N GLU A 53 85.849 5.453 1.881 1.00 0.00 N ATOM 540 CA GLU A 53 87.239 5.820 1.772 1.00 0.00 C ATOM 541 C GLU A 53 88.154 4.592 1.738 1.00 0.00 C ATOM 542 O GLU A 53 88.238 3.912 0.720 1.00 0.00 O ATOM 543 CB GLU A 53 87.627 6.782 2.898 1.00 0.00 C ATOM 544 CG GLU A 53 86.991 8.158 2.765 1.00 0.00 C ATOM 545 CD GLU A 53 86.348 8.635 4.052 1.00 0.00 C ATOM 546 OE1 GLU A 53 87.089 8.893 5.025 1.00 0.00 O ATOM 547 OE2 GLU A 53 85.106 8.756 4.088 1.00 0.00 O ATOM 0 H GLU A 53 85.676 4.623 2.448 1.00 0.00 H new ATOM 0 HA GLU A 53 87.376 6.336 0.821 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.336 6.347 3.854 1.00 0.00 H new ATOM 0 HB3 GLU A 53 88.711 6.891 2.914 1.00 0.00 H new ATOM 0 HG2 GLU A 53 87.751 8.876 2.456 1.00 0.00 H new ATOM 0 HG3 GLU A 53 86.239 8.131 1.977 1.00 0.00 H new ATOM 554 N ILE A 54 88.861 4.328 2.834 1.00 0.00 N ATOM 555 CA ILE A 54 89.794 3.191 2.882 1.00 0.00 C ATOM 556 C ILE A 54 89.544 2.254 4.062 1.00 0.00 C ATOM 557 O ILE A 54 90.178 1.204 4.156 1.00 0.00 O ATOM 558 CB ILE A 54 91.272 3.648 2.944 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.441 5.079 2.418 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.156 2.684 2.163 1.00 0.00 C ATOM 561 CD1 ILE A 54 92.850 5.612 2.574 1.00 0.00 C ATOM 0 H ILE A 54 88.812 4.874 3.694 1.00 0.00 H new ATOM 0 HA ILE A 54 89.607 2.650 1.954 1.00 0.00 H new ATOM 0 HB ILE A 54 91.580 3.642 3.989 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.164 5.106 1.364 1.00 0.00 H new ATOM 0 HG13 ILE A 54 90.751 5.737 2.946 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.192 3.017 2.215 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.074 1.686 2.593 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.835 2.658 1.122 1.00 0.00 H new ATOM 0 HD11 ILE A 54 92.900 6.628 2.182 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.123 5.616 3.629 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.543 4.976 2.023 1.00 0.00 H new ATOM 573 N LEU A 55 88.643 2.618 4.964 1.00 0.00 N ATOM 574 CA LEU A 55 88.358 1.767 6.116 1.00 0.00 C ATOM 575 C LEU A 55 89.631 1.404 6.880 1.00 0.00 C ATOM 576 O LEU A 55 89.689 0.379 7.553 1.00 0.00 O ATOM 577 CB LEU A 55 87.631 0.494 5.653 1.00 0.00 C ATOM 578 CG LEU A 55 87.020 -0.393 6.751 1.00 0.00 C ATOM 579 CD1 LEU A 55 87.935 -1.569 7.066 1.00 0.00 C ATOM 580 CD2 LEU A 55 86.719 0.406 8.013 1.00 0.00 C ATOM 0 H LEU A 55 88.103 3.483 4.925 1.00 0.00 H new ATOM 0 HA LEU A 55 87.716 2.325 6.798 1.00 0.00 H new ATOM 0 HB2 LEU A 55 86.834 0.787 4.970 1.00 0.00 H new ATOM 0 HB3 LEU A 55 88.335 -0.110 5.080 1.00 0.00 H new ATOM 0 HG LEU A 55 86.075 -0.781 6.372 1.00 0.00 H new ATOM 0 HD11 LEU A 55 87.483 -2.183 7.845 1.00 0.00 H new ATOM 0 HD12 LEU A 55 88.078 -2.170 6.168 1.00 0.00 H new ATOM 0 HD13 LEU A 55 88.900 -1.197 7.411 1.00 0.00 H new ATOM 0 HD21 LEU A 55 86.288 -0.253 8.767 1.00 0.00 H new ATOM 0 HD22 LEU A 55 87.642 0.842 8.396 1.00 0.00 H new ATOM 0 HD23 LEU A 55 86.011 1.202 7.780 1.00 0.00 H new ATOM 592 N ALA A 56 90.641 2.259 6.784 1.00 0.00 N ATOM 593 CA ALA A 56 91.902 2.031 7.480 1.00 0.00 C ATOM 594 C ALA A 56 92.578 0.752 7.008 1.00 0.00 C ATOM 595 O ALA A 56 93.398 0.176 7.723 1.00 0.00 O ATOM 596 CB ALA A 56 91.674 1.985 8.984 1.00 0.00 C ATOM 0 H ALA A 56 90.612 3.116 6.232 1.00 0.00 H new ATOM 0 HA ALA A 56 92.566 2.863 7.246 1.00 0.00 H new ATOM 0 HB1 ALA A 56 92.624 1.814 9.491 1.00 0.00 H new ATOM 0 HB2 ALA A 56 91.250 2.932 9.317 1.00 0.00 H new ATOM 0 HB3 ALA A 56 90.984 1.175 9.223 1.00 0.00 H new ATOM 602 N MET A 57 92.223 0.307 5.807 1.00 0.00 N ATOM 603 CA MET A 57 92.794 -0.912 5.241 1.00 0.00 C ATOM 604 C MET A 57 92.386 -2.133 6.058 1.00 0.00 C ATOM 605 O MET A 57 91.546 -2.926 5.631 1.00 0.00 O ATOM 606 CB MET A 57 94.325 -0.817 5.178 1.00 0.00 C ATOM 607 CG MET A 57 94.840 0.195 4.165 1.00 0.00 C ATOM 608 SD MET A 57 96.456 0.863 4.599 1.00 0.00 S ATOM 609 CE MET A 57 96.891 1.694 3.073 1.00 0.00 C ATOM 0 H MET A 57 91.542 0.772 5.206 1.00 0.00 H new ATOM 0 HA MET A 57 92.405 -1.022 4.229 1.00 0.00 H new ATOM 0 HB2 MET A 57 94.704 -0.553 6.165 1.00 0.00 H new ATOM 0 HB3 MET A 57 94.730 -1.799 4.934 1.00 0.00 H new ATOM 0 HG2 MET A 57 94.900 -0.278 3.185 1.00 0.00 H new ATOM 0 HG3 MET A 57 94.125 1.013 4.081 1.00 0.00 H new ATOM 0 HE1 MET A 57 97.870 2.161 3.179 1.00 0.00 H new ATOM 0 HE2 MET A 57 96.921 0.969 2.260 1.00 0.00 H new ATOM 0 HE3 MET A 57 96.147 2.459 2.850 1.00 0.00 H new ATOM 619 N HIS A 58 92.987 -2.276 7.232 1.00 0.00 N ATOM 620 CA HIS A 58 92.691 -3.397 8.114 1.00 0.00 C ATOM 621 C HIS A 58 91.340 -3.207 8.800 1.00 0.00 C ATOM 622 O HIS A 58 90.639 -2.226 8.551 1.00 0.00 O ATOM 623 CB HIS A 58 93.795 -3.550 9.163 1.00 0.00 C ATOM 624 CG HIS A 58 94.609 -4.795 8.997 1.00 0.00 C ATOM 625 ND1 HIS A 58 94.036 -6.040 9.068 1.00 0.00 N ATOM 626 CD2 HIS A 58 95.938 -4.932 8.764 1.00 0.00 C ATOM 627 CE1 HIS A 58 95.018 -6.904 8.880 1.00 0.00 C ATOM 628 NE2 HIS A 58 96.190 -6.278 8.692 1.00 0.00 N ATOM 0 H HIS A 58 93.685 -1.627 7.596 1.00 0.00 H new ATOM 0 HA HIS A 58 92.646 -4.303 7.510 1.00 0.00 H new ATOM 0 HB2 HIS A 58 94.455 -2.684 9.113 1.00 0.00 H new ATOM 0 HB3 HIS A 58 93.344 -3.550 10.156 1.00 0.00 H new ATOM 0 HD2 HIS A 58 96.659 -4.135 8.656 1.00 0.00 H new ATOM 0 HE1 HIS A 58 94.893 -7.977 8.878 1.00 0.00 H new ATOM 0 HE2 HIS A 58 97.095 -6.719 8.527 1.00 0.00 H new ATOM 636 N GLU A 59 90.985 -4.153 9.666 1.00 0.00 N ATOM 637 CA GLU A 59 89.718 -4.098 10.393 1.00 0.00 C ATOM 638 C GLU A 59 89.496 -2.727 11.033 1.00 0.00 C ATOM 639 O GLU A 59 88.356 -2.303 11.227 1.00 0.00 O ATOM 640 CB GLU A 59 89.676 -5.186 11.467 1.00 0.00 C ATOM 641 CG GLU A 59 88.267 -5.557 11.901 1.00 0.00 C ATOM 642 CD GLU A 59 87.911 -6.993 11.563 1.00 0.00 C ATOM 643 OE1 GLU A 59 88.549 -7.566 10.655 1.00 0.00 O ATOM 644 OE2 GLU A 59 86.992 -7.543 12.206 1.00 0.00 O ATOM 0 H GLU A 59 91.558 -4.969 9.882 1.00 0.00 H new ATOM 0 HA GLU A 59 88.917 -4.268 9.674 1.00 0.00 H new ATOM 0 HB2 GLU A 59 90.178 -6.077 11.090 1.00 0.00 H new ATOM 0 HB3 GLU A 59 90.238 -4.848 12.337 1.00 0.00 H new ATOM 0 HG2 GLU A 59 88.170 -5.406 12.976 1.00 0.00 H new ATOM 0 HG3 GLU A 59 87.554 -4.887 11.420 1.00 0.00 H new ATOM 651 N ASN A 60 90.586 -2.043 11.361 1.00 0.00 N ATOM 652 CA ASN A 60 90.500 -0.724 11.978 1.00 0.00 C ATOM 653 C ASN A 60 89.786 0.258 11.055 1.00 0.00 C ATOM 654 O ASN A 60 89.504 -0.058 9.901 1.00 0.00 O ATOM 655 CB ASN A 60 91.897 -0.203 12.315 1.00 0.00 C ATOM 656 CG ASN A 60 92.542 -0.971 13.451 1.00 0.00 C ATOM 657 OD1 ASN A 60 91.902 -1.263 14.461 1.00 0.00 O ATOM 658 ND2 ASN A 60 93.818 -1.303 13.292 1.00 0.00 N ATOM 0 H ASN A 60 91.537 -2.378 11.211 1.00 0.00 H new ATOM 0 HA ASN A 60 89.924 -0.816 12.899 1.00 0.00 H new ATOM 0 HB2 ASN A 60 92.530 -0.269 11.430 1.00 0.00 H new ATOM 0 HB3 ASN A 60 91.834 0.852 12.583 1.00 0.00 H new ATOM 0 HD21 ASN A 60 94.305 -1.820 14.024 1.00 0.00 H new ATOM 0 HD22 ASN A 60 94.311 -1.041 12.438 1.00 0.00 H new ATOM 665 N VAL A 61 89.498 1.449 11.569 1.00 0.00 N ATOM 666 CA VAL A 61 88.812 2.473 10.789 1.00 0.00 C ATOM 667 C VAL A 61 89.487 3.836 10.961 1.00 0.00 C ATOM 668 O VAL A 61 89.854 4.212 12.073 1.00 0.00 O ATOM 669 CB VAL A 61 87.324 2.565 11.195 1.00 0.00 C ATOM 670 CG1 VAL A 61 86.657 1.203 11.056 1.00 0.00 C ATOM 671 CG2 VAL A 61 87.169 3.082 12.623 1.00 0.00 C ATOM 0 H VAL A 61 89.729 1.729 12.522 1.00 0.00 H new ATOM 0 HA VAL A 61 88.872 2.187 9.739 1.00 0.00 H new ATOM 0 HB VAL A 61 86.836 3.273 10.525 1.00 0.00 H new ATOM 0 HG11 VAL A 61 85.609 1.280 11.345 1.00 0.00 H new ATOM 0 HG12 VAL A 61 86.725 0.869 10.021 1.00 0.00 H new ATOM 0 HG13 VAL A 61 87.160 0.484 11.703 1.00 0.00 H new ATOM 0 HG21 VAL A 61 86.111 3.135 12.878 1.00 0.00 H new ATOM 0 HG22 VAL A 61 87.675 2.405 13.312 1.00 0.00 H new ATOM 0 HG23 VAL A 61 87.611 4.075 12.700 1.00 0.00 H new ATOM 681 N LEU A 62 89.652 4.578 9.862 1.00 0.00 N ATOM 682 CA LEU A 62 90.291 5.887 9.940 1.00 0.00 C ATOM 683 C LEU A 62 91.740 5.754 10.405 1.00 0.00 C ATOM 684 O LEU A 62 92.200 4.658 10.724 1.00 0.00 O ATOM 685 CB LEU A 62 89.498 6.821 10.870 1.00 0.00 C ATOM 686 CG LEU A 62 90.008 6.941 12.316 1.00 0.00 C ATOM 687 CD1 LEU A 62 90.592 8.325 12.564 1.00 0.00 C ATOM 688 CD2 LEU A 62 88.885 6.654 13.303 1.00 0.00 C ATOM 0 H LEU A 62 89.357 4.299 8.926 1.00 0.00 H new ATOM 0 HA LEU A 62 90.297 6.327 8.943 1.00 0.00 H new ATOM 0 HB2 LEU A 62 89.489 7.817 10.427 1.00 0.00 H new ATOM 0 HB3 LEU A 62 88.464 6.476 10.900 1.00 0.00 H new ATOM 0 HG LEU A 62 90.796 6.203 12.464 1.00 0.00 H new ATOM 0 HD11 LEU A 62 90.948 8.391 13.592 1.00 0.00 H new ATOM 0 HD12 LEU A 62 91.424 8.497 11.881 1.00 0.00 H new ATOM 0 HD13 LEU A 62 89.823 9.080 12.397 1.00 0.00 H new ATOM 0 HD21 LEU A 62 89.264 6.743 14.321 1.00 0.00 H new ATOM 0 HD22 LEU A 62 88.077 7.369 13.152 1.00 0.00 H new ATOM 0 HD23 LEU A 62 88.509 5.643 13.143 1.00 0.00 H new ATOM 700 N LYS A 63 92.450 6.875 10.449 1.00 0.00 N ATOM 701 CA LYS A 63 93.842 6.879 10.881 1.00 0.00 C ATOM 702 C LYS A 63 93.947 6.614 12.379 1.00 0.00 C ATOM 703 O LYS A 63 93.897 7.591 13.156 1.00 0.00 O ATOM 704 CB LYS A 63 94.502 8.216 10.539 1.00 0.00 C ATOM 705 CG LYS A 63 95.987 8.101 10.235 1.00 0.00 C ATOM 706 CD LYS A 63 96.241 7.250 9.002 1.00 0.00 C ATOM 707 CE LYS A 63 97.575 7.588 8.355 1.00 0.00 C ATOM 708 NZ LYS A 63 98.681 6.749 8.892 1.00 0.00 N ATOM 709 OXT LYS A 63 94.078 5.432 12.762 1.00 0.00 O ATOM 0 H LYS A 63 92.085 7.792 10.191 1.00 0.00 H new ATOM 0 HA LYS A 63 94.362 6.081 10.352 1.00 0.00 H new ATOM 0 HB2 LYS A 63 93.996 8.652 9.678 1.00 0.00 H new ATOM 0 HB3 LYS A 63 94.362 8.904 11.373 1.00 0.00 H new ATOM 0 HG2 LYS A 63 96.406 9.096 10.084 1.00 0.00 H new ATOM 0 HG3 LYS A 63 96.502 7.665 11.091 1.00 0.00 H new ATOM 0 HD2 LYS A 63 96.226 6.195 9.277 1.00 0.00 H new ATOM 0 HD3 LYS A 63 95.437 7.403 8.282 1.00 0.00 H new ATOM 0 HE2 LYS A 63 97.502 7.446 7.277 1.00 0.00 H new ATOM 0 HE3 LYS A 63 97.803 8.641 8.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 99.573 7.010 8.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 98.768 6.904 9.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 98.476 5.746 8.709 1.00 0.00 H new TER 723 LYS A 63 HETATM 724 ZN ZN A 64 89.343 1.838 -1.177 1.00 0.00 ZN