USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 465 hydrogens (19 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: A1129 DA2 HXT : A1129 DA2 OXT : A1129 DA2 C :(short bond) USER MOD Set 1.1: A 117 THR OG1 : rot 180:sc= -0.68 USER MOD Set 1.2: A 121 ASN : amide:sc= -1.65 X(o=-2.3,f=-2.3!) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0535 USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.0088) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 143:sc= -1.63! (180deg=-3.5!) USER MOD Single : A 78 LYS NZ :NH3+ 157:sc= 1.28 (180deg=0.953) USER MOD Single : A 79 CYS SG : rot -14:sc= 0.397 USER MOD Single : A 80 MET CE :methyl 154:sc= -0.222 (180deg=-0.991) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -0.0215 X(o=-0.022,f=-0.022) USER MOD Single : A 89 CYS SG : rot 180:sc= 0.0777 USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 ASN : amide:sc= 0.886 K(o=0.89,f=-0.069) USER MOD Single : A 103 THR OG1 : rot 180:sc= -0.291 USER MOD Single : A 107 THR OG1 : rot 180:sc= -0.0526 USER MOD Single : A 111 TYR OH : rot -138:sc= 0.0055 USER MOD Single : A 113 ASN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 123 LYS NZ :NH3+ -154:sc= 1.26 (180deg=0.0882) USER MOD Single : A1129 DA2 NH2 :NH3+ -91:sc= -0.329 (180deg=-4.59!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 16.006 -7.622 -1.388 1.00 0.00 N ATOM 2 CA ALA A 65 17.029 -7.788 -2.402 1.00 0.00 C ATOM 3 C ALA A 65 17.765 -6.478 -2.577 1.00 0.00 C ATOM 4 O ALA A 65 17.230 -5.421 -2.235 1.00 0.00 O ATOM 5 CB ALA A 65 16.417 -8.248 -3.715 1.00 0.00 C ATOM 0 HA ALA A 65 17.734 -8.556 -2.084 1.00 0.00 H new ATOM 0 HB1 ALA A 65 17.203 -8.366 -4.461 1.00 0.00 H new ATOM 0 HB2 ALA A 65 15.912 -9.202 -3.566 1.00 0.00 H new ATOM 0 HB3 ALA A 65 15.697 -7.506 -4.061 1.00 0.00 H new ATOM 13 N SER A 66 18.982 -6.543 -3.085 1.00 0.00 N ATOM 14 CA SER A 66 19.816 -5.376 -3.253 1.00 0.00 C ATOM 15 C SER A 66 19.262 -4.450 -4.356 1.00 0.00 C ATOM 16 O SER A 66 19.352 -4.763 -5.553 1.00 0.00 O ATOM 17 CB SER A 66 21.222 -5.836 -3.602 1.00 0.00 C ATOM 18 OG SER A 66 21.642 -6.876 -2.719 1.00 0.00 O ATOM 0 H SER A 66 19.418 -7.412 -3.393 1.00 0.00 H new ATOM 0 HA SER A 66 19.829 -4.804 -2.325 1.00 0.00 H new ATOM 0 HB2 SER A 66 21.249 -6.192 -4.632 1.00 0.00 H new ATOM 0 HB3 SER A 66 21.913 -4.995 -3.537 1.00 0.00 H new ATOM 0 HG SER A 66 22.548 -7.162 -2.958 1.00 0.00 H new ATOM 24 N THR A 67 18.661 -3.354 -3.951 1.00 0.00 N ATOM 25 CA THR A 67 18.091 -2.388 -4.849 1.00 0.00 C ATOM 26 C THR A 67 17.599 -1.222 -3.995 1.00 0.00 C ATOM 27 O THR A 67 17.766 -1.239 -2.768 1.00 0.00 O ATOM 28 CB THR A 67 16.911 -3.010 -5.702 1.00 0.00 C ATOM 29 OG1 THR A 67 16.427 -2.077 -6.686 1.00 0.00 O ATOM 30 CG2 THR A 67 15.751 -3.462 -4.817 1.00 0.00 C ATOM 0 H THR A 67 18.555 -3.109 -2.967 1.00 0.00 H new ATOM 0 HA THR A 67 18.838 -2.052 -5.568 1.00 0.00 H new ATOM 0 HB THR A 67 17.321 -3.882 -6.211 1.00 0.00 H new ATOM 0 HG1 THR A 67 15.700 -2.489 -7.198 1.00 0.00 H new ATOM 0 HG21 THR A 67 14.961 -3.883 -5.439 1.00 0.00 H new ATOM 0 HG22 THR A 67 16.102 -4.218 -4.115 1.00 0.00 H new ATOM 0 HG23 THR A 67 15.361 -2.607 -4.264 1.00 0.00 H new ATOM 38 N GLN A 68 17.030 -0.241 -4.601 1.00 0.00 N ATOM 39 CA GLN A 68 16.513 0.898 -3.894 1.00 0.00 C ATOM 40 C GLN A 68 15.010 0.941 -4.074 1.00 0.00 C ATOM 41 O GLN A 68 14.509 0.453 -5.089 1.00 0.00 O ATOM 42 CB GLN A 68 17.129 2.172 -4.428 1.00 0.00 C ATOM 43 CG GLN A 68 18.610 2.275 -4.208 1.00 0.00 C ATOM 44 CD GLN A 68 19.164 3.599 -4.645 1.00 0.00 C ATOM 45 OE1 GLN A 68 18.659 4.237 -5.571 1.00 0.00 O ATOM 46 NE2 GLN A 68 20.175 4.030 -3.976 1.00 0.00 N ATOM 0 H GLN A 68 16.904 -0.197 -5.612 1.00 0.00 H new ATOM 0 HA GLN A 68 16.760 0.812 -2.836 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.925 2.241 -5.497 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.642 3.025 -3.955 1.00 0.00 H new ATOM 0 HG2 GLN A 68 18.829 2.124 -3.151 1.00 0.00 H new ATOM 0 HG3 GLN A 68 19.112 1.476 -4.754 1.00 0.00 H new ATOM 0 HE21 GLN A 68 20.561 3.469 -3.217 1.00 0.00 H new ATOM 0 HE22 GLN A 68 20.590 4.933 -4.205 1.00 0.00 H new ATOM 55 N PRO A 69 14.257 1.498 -3.111 1.00 0.00 N ATOM 56 CA PRO A 69 12.802 1.592 -3.217 1.00 0.00 C ATOM 57 C PRO A 69 12.379 2.488 -4.390 1.00 0.00 C ATOM 58 O PRO A 69 13.070 3.464 -4.729 1.00 0.00 O ATOM 59 CB PRO A 69 12.375 2.217 -1.881 1.00 0.00 C ATOM 60 CG PRO A 69 13.589 2.910 -1.384 1.00 0.00 C ATOM 61 CD PRO A 69 14.748 2.073 -1.841 1.00 0.00 C ATOM 0 HA PRO A 69 12.340 0.623 -3.404 1.00 0.00 H new ATOM 0 HB2 PRO A 69 11.548 2.915 -2.016 1.00 0.00 H new ATOM 0 HB3 PRO A 69 12.038 1.456 -1.178 1.00 0.00 H new ATOM 0 HG2 PRO A 69 13.654 3.922 -1.784 1.00 0.00 H new ATOM 0 HG3 PRO A 69 13.573 2.998 -0.298 1.00 0.00 H new ATOM 0 HD2 PRO A 69 15.646 2.673 -1.989 1.00 0.00 H new ATOM 0 HD3 PRO A 69 14.998 1.298 -1.116 1.00 0.00 H new ATOM 69 N THR A 70 11.274 2.152 -5.006 1.00 0.00 N ATOM 70 CA THR A 70 10.758 2.901 -6.136 1.00 0.00 C ATOM 71 C THR A 70 10.142 4.222 -5.654 1.00 0.00 C ATOM 72 O THR A 70 10.138 5.229 -6.370 1.00 0.00 O ATOM 73 CB THR A 70 9.710 2.050 -6.946 1.00 0.00 C ATOM 74 OG1 THR A 70 9.237 2.758 -8.099 1.00 0.00 O ATOM 75 CG2 THR A 70 8.513 1.664 -6.091 1.00 0.00 C ATOM 0 H THR A 70 10.702 1.350 -4.741 1.00 0.00 H new ATOM 0 HA THR A 70 11.585 3.129 -6.809 1.00 0.00 H new ATOM 0 HB THR A 70 10.232 1.147 -7.261 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.589 2.203 -8.581 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.814 1.078 -6.687 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.850 1.072 -5.240 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.017 2.565 -5.732 1.00 0.00 H new ATOM 83 N HIS A 71 9.650 4.217 -4.439 1.00 0.00 N ATOM 84 CA HIS A 71 9.035 5.369 -3.863 1.00 0.00 C ATOM 85 C HIS A 71 9.438 5.414 -2.392 1.00 0.00 C ATOM 86 O HIS A 71 9.611 4.358 -1.768 1.00 0.00 O ATOM 87 CB HIS A 71 7.506 5.245 -4.025 1.00 0.00 C ATOM 88 CG HIS A 71 6.717 6.510 -3.802 1.00 0.00 C ATOM 89 ND1 HIS A 71 5.796 6.994 -4.698 1.00 0.00 N ATOM 90 CD2 HIS A 71 6.673 7.347 -2.740 1.00 0.00 C ATOM 91 CE1 HIS A 71 5.227 8.076 -4.171 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.728 8.340 -2.974 1.00 0.00 N ATOM 0 H HIS A 71 9.669 3.403 -3.824 1.00 0.00 H new ATOM 0 HA HIS A 71 9.353 6.290 -4.352 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.295 4.880 -5.030 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.146 4.488 -3.329 1.00 0.00 H new ATOM 0 HD2 HIS A 71 7.277 7.258 -1.849 1.00 0.00 H new ATOM 0 HE1 HIS A 71 4.459 8.661 -4.655 1.00 0.00 H new ATOM 0 HE2 HIS A 71 5.474 9.109 -2.354 1.00 0.00 H new ATOM 100 N SER A 72 9.622 6.593 -1.864 1.00 0.00 N ATOM 101 CA SER A 72 9.979 6.771 -0.479 1.00 0.00 C ATOM 102 C SER A 72 8.700 6.842 0.363 1.00 0.00 C ATOM 103 O SER A 72 7.961 7.824 0.302 1.00 0.00 O ATOM 104 CB SER A 72 10.783 8.065 -0.337 1.00 0.00 C ATOM 105 OG SER A 72 11.827 8.117 -1.307 1.00 0.00 O ATOM 0 H SER A 72 9.528 7.465 -2.385 1.00 0.00 H new ATOM 0 HA SER A 72 10.585 5.934 -0.132 1.00 0.00 H new ATOM 0 HB2 SER A 72 10.123 8.924 -0.458 1.00 0.00 H new ATOM 0 HB3 SER A 72 11.207 8.128 0.665 1.00 0.00 H new ATOM 0 HG SER A 72 12.329 8.952 -1.202 1.00 0.00 H new ATOM 111 N TRP A 73 8.416 5.790 1.078 1.00 0.00 N ATOM 112 CA TRP A 73 7.235 5.704 1.909 1.00 0.00 C ATOM 113 C TRP A 73 7.584 5.704 3.374 1.00 0.00 C ATOM 114 O TRP A 73 8.696 5.310 3.752 1.00 0.00 O ATOM 115 CB TRP A 73 6.420 4.462 1.574 1.00 0.00 C ATOM 116 CG TRP A 73 5.728 4.551 0.265 1.00 0.00 C ATOM 117 CD1 TRP A 73 6.008 3.857 -0.873 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.639 5.414 -0.045 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.140 4.225 -1.866 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.294 5.185 -1.381 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.915 6.363 0.692 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.266 5.865 -2.002 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.896 7.035 0.070 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.583 6.781 -1.263 1.00 0.00 C ATOM 0 H TRP A 73 9.001 4.955 1.105 1.00 0.00 H new ATOM 0 HA TRP A 73 6.634 6.589 1.700 1.00 0.00 H new ATOM 0 HB2 TRP A 73 7.079 3.593 1.571 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.681 4.299 2.358 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.796 3.126 -0.977 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.126 3.846 -2.813 1.00 0.00 H new ATOM 0 HE3 TRP A 73 4.156 6.559 1.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 3.013 5.677 -3.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.328 7.771 0.620 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.774 7.328 -1.724 1.00 0.00 H new ATOM 135 N LYS A 74 6.675 6.193 4.198 1.00 0.00 N ATOM 136 CA LYS A 74 6.862 6.152 5.629 1.00 0.00 C ATOM 137 C LYS A 74 5.629 5.551 6.299 1.00 0.00 C ATOM 138 O LYS A 74 4.525 5.609 5.755 1.00 0.00 O ATOM 139 CB LYS A 74 7.173 7.530 6.216 1.00 0.00 C ATOM 140 CG LYS A 74 6.029 8.528 6.169 1.00 0.00 C ATOM 141 CD LYS A 74 6.366 9.842 6.884 1.00 0.00 C ATOM 142 CE LYS A 74 6.389 9.739 8.433 1.00 0.00 C ATOM 143 NZ LYS A 74 7.491 8.906 8.988 1.00 0.00 N ATOM 0 H LYS A 74 5.801 6.623 3.896 1.00 0.00 H new ATOM 0 HA LYS A 74 7.728 5.520 5.828 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.481 7.404 7.254 1.00 0.00 H new ATOM 0 HB3 LYS A 74 8.024 7.952 5.680 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.777 8.738 5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 74 5.145 8.085 6.628 1.00 0.00 H new ATOM 0 HD2 LYS A 74 7.340 10.190 6.540 1.00 0.00 H new ATOM 0 HD3 LYS A 74 5.637 10.598 6.593 1.00 0.00 H new ATOM 0 HE2 LYS A 74 6.467 10.744 8.849 1.00 0.00 H new ATOM 0 HE3 LYS A 74 5.437 9.328 8.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 7.839 9.334 9.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 7.137 7.948 9.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 8.268 8.853 8.298 1.00 0.00 H new ATOM 157 N VAL A 75 5.835 4.940 7.441 1.00 0.00 N ATOM 158 CA VAL A 75 4.774 4.330 8.222 1.00 0.00 C ATOM 159 C VAL A 75 3.785 5.403 8.702 1.00 0.00 C ATOM 160 O VAL A 75 4.197 6.510 9.075 1.00 0.00 O ATOM 161 CB VAL A 75 5.367 3.546 9.437 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.280 2.945 10.307 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.308 2.450 8.953 1.00 0.00 C ATOM 0 H VAL A 75 6.758 4.849 7.865 1.00 0.00 H new ATOM 0 HA VAL A 75 4.239 3.622 7.589 1.00 0.00 H new ATOM 0 HB VAL A 75 5.924 4.260 10.044 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.735 2.409 11.140 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.642 3.740 10.693 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.681 2.254 9.715 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.713 1.913 9.811 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.761 1.756 8.316 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.125 2.896 8.386 1.00 0.00 H new ATOM 173 N GLY A 76 2.501 5.085 8.667 1.00 0.00 N ATOM 174 CA GLY A 76 1.480 6.004 9.107 1.00 0.00 C ATOM 175 C GLY A 76 1.199 7.052 8.076 1.00 0.00 C ATOM 176 O GLY A 76 0.943 8.219 8.408 1.00 0.00 O ATOM 0 H GLY A 76 2.146 4.189 8.335 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.565 5.454 9.326 1.00 0.00 H new ATOM 0 HA3 GLY A 76 1.795 6.481 10.035 1.00 0.00 H new ATOM 180 N ASP A 77 1.272 6.667 6.828 1.00 0.00 N ATOM 181 CA ASP A 77 1.024 7.598 5.755 1.00 0.00 C ATOM 182 C ASP A 77 -0.085 7.083 4.919 1.00 0.00 C ATOM 183 O ASP A 77 -0.311 5.863 4.856 1.00 0.00 O ATOM 184 CB ASP A 77 2.225 7.741 4.848 1.00 0.00 C ATOM 185 CG ASP A 77 2.488 9.179 4.447 1.00 0.00 C ATOM 186 OD1 ASP A 77 2.627 10.044 5.338 1.00 0.00 O ATOM 187 OD2 ASP A 77 2.525 9.485 3.238 1.00 0.00 O ATOM 0 H ASP A 77 1.500 5.719 6.529 1.00 0.00 H new ATOM 0 HA ASP A 77 0.790 8.562 6.206 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.105 7.342 5.352 1.00 0.00 H new ATOM 0 HB3 ASP A 77 2.071 7.140 3.951 1.00 0.00 H new ATOM 192 N LYS A 78 -0.764 7.973 4.281 1.00 0.00 N ATOM 193 CA LYS A 78 -1.792 7.629 3.377 1.00 0.00 C ATOM 194 C LYS A 78 -1.259 7.506 1.992 1.00 0.00 C ATOM 195 O LYS A 78 -0.481 8.340 1.523 1.00 0.00 O ATOM 196 CB LYS A 78 -2.913 8.632 3.434 1.00 0.00 C ATOM 197 CG LYS A 78 -3.803 8.448 4.620 1.00 0.00 C ATOM 198 CD LYS A 78 -4.609 7.165 4.471 1.00 0.00 C ATOM 199 CE LYS A 78 -5.589 6.949 5.597 1.00 0.00 C ATOM 200 NZ LYS A 78 -6.674 7.947 5.601 1.00 0.00 N ATOM 0 H LYS A 78 -0.613 8.977 4.379 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.192 6.659 3.672 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.493 9.637 3.455 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.509 8.555 2.524 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -3.206 8.408 5.531 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -4.475 9.301 4.717 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.151 7.191 3.526 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.926 6.317 4.424 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -6.018 5.951 5.514 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -5.059 6.990 6.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -7.498 7.561 6.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.349 8.811 6.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.941 8.173 4.622 1.00 0.00 H new ATOM 214 N CYS A 79 -1.674 6.485 1.361 1.00 0.00 N ATOM 215 CA CYS A 79 -1.283 6.178 0.036 1.00 0.00 C ATOM 216 C CYS A 79 -2.460 5.531 -0.642 1.00 0.00 C ATOM 217 O CYS A 79 -3.527 5.384 -0.032 1.00 0.00 O ATOM 218 CB CYS A 79 -0.101 5.205 0.080 1.00 0.00 C ATOM 219 SG CYS A 79 -0.418 3.698 1.038 1.00 0.00 S ATOM 0 H CYS A 79 -2.322 5.808 1.763 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.980 7.073 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.164 4.925 -0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.762 5.718 0.504 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.491 3.857 1.755 1.00 0.00 H new ATOM 225 N MET A 80 -2.311 5.183 -1.865 1.00 0.00 N ATOM 226 CA MET A 80 -3.323 4.450 -2.531 1.00 0.00 C ATOM 227 C MET A 80 -2.719 3.167 -2.962 1.00 0.00 C ATOM 228 O MET A 80 -1.642 3.153 -3.529 1.00 0.00 O ATOM 229 CB MET A 80 -3.938 5.205 -3.708 1.00 0.00 C ATOM 230 CG MET A 80 -4.540 6.545 -3.317 1.00 0.00 C ATOM 231 SD MET A 80 -5.646 7.216 -4.564 1.00 0.00 S ATOM 232 CE MET A 80 -6.967 5.999 -4.462 1.00 0.00 C ATOM 0 H MET A 80 -1.490 5.396 -2.431 1.00 0.00 H new ATOM 0 HA MET A 80 -4.155 4.281 -1.848 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.172 5.367 -4.467 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.712 4.586 -4.163 1.00 0.00 H new ATOM 0 HG2 MET A 80 -5.086 6.431 -2.380 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.736 7.257 -3.133 1.00 0.00 H new ATOM 0 HE1 MET A 80 -7.905 6.452 -4.784 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.732 5.152 -5.107 1.00 0.00 H new ATOM 0 HE3 MET A 80 -7.065 5.654 -3.433 1.00 0.00 H new ATOM 242 N ALA A 81 -3.374 2.111 -2.673 1.00 0.00 N ATOM 243 CA ALA A 81 -2.846 0.817 -2.931 1.00 0.00 C ATOM 244 C ALA A 81 -3.741 0.078 -3.851 1.00 0.00 C ATOM 245 O ALA A 81 -4.947 0.334 -3.896 1.00 0.00 O ATOM 246 CB ALA A 81 -2.689 0.049 -1.635 1.00 0.00 C ATOM 0 H ALA A 81 -4.301 2.112 -2.247 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.867 0.924 -3.398 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.284 -0.941 -1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.009 0.586 -0.974 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.661 -0.052 -1.152 1.00 0.00 H new ATOM 252 N VAL A 82 -3.166 -0.797 -4.591 1.00 0.00 N ATOM 253 CA VAL A 82 -3.892 -1.642 -5.476 1.00 0.00 C ATOM 254 C VAL A 82 -4.371 -2.840 -4.696 1.00 0.00 C ATOM 255 O VAL A 82 -3.562 -3.602 -4.171 1.00 0.00 O ATOM 256 CB VAL A 82 -3.003 -2.076 -6.663 1.00 0.00 C ATOM 257 CG1 VAL A 82 -3.718 -3.072 -7.560 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.602 -0.852 -7.458 1.00 0.00 C ATOM 0 H VAL A 82 -2.158 -0.952 -4.602 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.747 -1.106 -5.889 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.115 -2.569 -6.268 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.063 -3.355 -8.384 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -3.979 -3.959 -6.983 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.625 -2.618 -7.958 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -1.974 -1.153 -8.297 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.495 -0.353 -7.834 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.047 -0.167 -6.817 1.00 0.00 H new ATOM 268 N TRP A 83 -5.671 -2.964 -4.582 1.00 0.00 N ATOM 269 CA TRP A 83 -6.294 -4.042 -3.854 1.00 0.00 C ATOM 270 C TRP A 83 -5.966 -5.333 -4.544 1.00 0.00 C ATOM 271 O TRP A 83 -6.308 -5.506 -5.700 1.00 0.00 O ATOM 272 CB TRP A 83 -7.811 -3.833 -3.825 1.00 0.00 C ATOM 273 CG TRP A 83 -8.554 -4.740 -2.898 1.00 0.00 C ATOM 274 CD1 TRP A 83 -8.062 -5.342 -1.793 1.00 0.00 C ATOM 275 CD2 TRP A 83 -9.937 -5.099 -2.968 1.00 0.00 C ATOM 276 NE1 TRP A 83 -9.038 -6.072 -1.175 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.206 -5.931 -1.870 1.00 0.00 C ATOM 278 CE3 TRP A 83 -10.970 -4.802 -3.849 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.468 -6.465 -1.632 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.220 -5.334 -3.613 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.455 -6.155 -2.512 1.00 0.00 C ATOM 0 H TRP A 83 -6.335 -2.310 -4.998 1.00 0.00 H new ATOM 0 HA TRP A 83 -5.925 -4.067 -2.828 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.015 -2.801 -3.541 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.201 -3.969 -4.834 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -7.042 -5.258 -1.447 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -8.915 -6.632 -0.331 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -10.797 -4.165 -4.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.656 -7.102 -0.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.030 -5.111 -4.292 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.446 -6.555 -2.355 1.00 0.00 H new ATOM 292 N SER A 84 -5.344 -6.232 -3.838 1.00 0.00 N ATOM 293 CA SER A 84 -4.883 -7.488 -4.399 1.00 0.00 C ATOM 294 C SER A 84 -6.056 -8.344 -4.897 1.00 0.00 C ATOM 295 O SER A 84 -5.882 -9.238 -5.730 1.00 0.00 O ATOM 296 CB SER A 84 -4.040 -8.252 -3.356 1.00 0.00 C ATOM 297 OG SER A 84 -3.449 -9.436 -3.893 1.00 0.00 O ATOM 0 H SER A 84 -5.136 -6.121 -2.846 1.00 0.00 H new ATOM 0 HA SER A 84 -4.256 -7.269 -5.263 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.255 -7.597 -2.978 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.671 -8.517 -2.507 1.00 0.00 H new ATOM 0 HG SER A 84 -2.924 -9.884 -3.197 1.00 0.00 H new ATOM 303 N GLU A 85 -7.251 -8.061 -4.412 1.00 0.00 N ATOM 304 CA GLU A 85 -8.385 -8.841 -4.804 1.00 0.00 C ATOM 305 C GLU A 85 -8.998 -8.358 -6.111 1.00 0.00 C ATOM 306 O GLU A 85 -9.298 -9.171 -6.983 1.00 0.00 O ATOM 307 CB GLU A 85 -9.434 -8.804 -3.729 1.00 0.00 C ATOM 308 CG GLU A 85 -8.976 -9.327 -2.385 1.00 0.00 C ATOM 309 CD GLU A 85 -8.523 -10.764 -2.423 1.00 0.00 C ATOM 310 OE1 GLU A 85 -9.237 -11.616 -2.981 1.00 0.00 O ATOM 311 OE2 GLU A 85 -7.435 -11.067 -1.890 1.00 0.00 O ATOM 0 H GLU A 85 -7.449 -7.306 -3.756 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.030 -9.861 -4.954 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.775 -7.776 -3.607 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.294 -9.388 -4.058 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.158 -8.706 -2.022 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -9.792 -9.230 -1.669 1.00 0.00 H new ATOM 318 N ASP A 86 -9.140 -7.046 -6.286 1.00 0.00 N ATOM 319 CA ASP A 86 -9.836 -6.551 -7.484 1.00 0.00 C ATOM 320 C ASP A 86 -8.896 -5.835 -8.421 1.00 0.00 C ATOM 321 O ASP A 86 -9.198 -5.642 -9.587 1.00 0.00 O ATOM 322 CB ASP A 86 -10.997 -5.639 -7.092 1.00 0.00 C ATOM 323 CG ASP A 86 -11.985 -5.404 -8.217 1.00 0.00 C ATOM 324 OD1 ASP A 86 -12.929 -6.208 -8.370 1.00 0.00 O ATOM 325 OD2 ASP A 86 -11.860 -4.425 -8.941 1.00 0.00 O ATOM 0 H ASP A 86 -8.800 -6.328 -5.646 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.232 -7.417 -8.014 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.522 -6.076 -6.243 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.600 -4.679 -6.761 1.00 0.00 H new ATOM 330 N GLY A 87 -7.743 -5.465 -7.926 1.00 0.00 N ATOM 331 CA GLY A 87 -6.761 -4.825 -8.784 1.00 0.00 C ATOM 332 C GLY A 87 -7.002 -3.340 -8.992 1.00 0.00 C ATOM 333 O GLY A 87 -6.328 -2.712 -9.797 1.00 0.00 O ATOM 0 H GLY A 87 -7.458 -5.589 -6.955 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -5.770 -4.966 -8.353 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -6.761 -5.323 -9.754 1.00 0.00 H new ATOM 337 N GLN A 88 -7.964 -2.788 -8.300 1.00 0.00 N ATOM 338 CA GLN A 88 -8.219 -1.349 -8.388 1.00 0.00 C ATOM 339 C GLN A 88 -7.468 -0.642 -7.274 1.00 0.00 C ATOM 340 O GLN A 88 -7.058 -1.284 -6.300 1.00 0.00 O ATOM 341 CB GLN A 88 -9.712 -1.038 -8.270 1.00 0.00 C ATOM 342 CG GLN A 88 -10.592 -1.715 -9.301 1.00 0.00 C ATOM 343 CD GLN A 88 -10.267 -1.331 -10.735 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.806 -0.357 -11.272 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.440 -2.104 -11.378 1.00 0.00 N ATOM 0 H GLN A 88 -8.586 -3.296 -7.671 1.00 0.00 H new ATOM 0 HA GLN A 88 -7.876 -0.998 -9.361 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -10.051 -1.331 -7.276 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -9.850 0.040 -8.349 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.495 -2.795 -9.194 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.633 -1.466 -9.096 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -9.013 -2.900 -10.904 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -9.219 -1.914 -12.356 1.00 0.00 H new ATOM 354 N CYS A 89 -7.300 0.652 -7.394 1.00 0.00 N ATOM 355 CA CYS A 89 -6.599 1.417 -6.379 1.00 0.00 C ATOM 356 C CYS A 89 -7.578 1.970 -5.345 1.00 0.00 C ATOM 357 O CYS A 89 -8.672 2.433 -5.698 1.00 0.00 O ATOM 358 CB CYS A 89 -5.782 2.538 -7.026 1.00 0.00 C ATOM 359 SG CYS A 89 -6.733 3.599 -8.138 1.00 0.00 S ATOM 0 H CYS A 89 -7.638 1.203 -8.183 1.00 0.00 H new ATOM 0 HA CYS A 89 -5.909 0.753 -5.858 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.344 3.154 -6.240 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -4.955 2.096 -7.582 1.00 0.00 H new ATOM 0 HG CYS A 89 -5.956 4.516 -8.633 1.00 0.00 H new ATOM 365 N TYR A 90 -7.208 1.873 -4.085 1.00 0.00 N ATOM 366 CA TYR A 90 -8.004 2.344 -2.965 1.00 0.00 C ATOM 367 C TYR A 90 -7.109 3.039 -1.970 1.00 0.00 C ATOM 368 O TYR A 90 -5.905 2.802 -1.963 1.00 0.00 O ATOM 369 CB TYR A 90 -8.714 1.186 -2.283 1.00 0.00 C ATOM 370 CG TYR A 90 -9.726 0.485 -3.147 1.00 0.00 C ATOM 371 CD1 TYR A 90 -9.357 -0.574 -3.953 1.00 0.00 C ATOM 372 CD2 TYR A 90 -11.046 0.878 -3.144 1.00 0.00 C ATOM 373 CE1 TYR A 90 -10.272 -1.227 -4.738 1.00 0.00 C ATOM 374 CE2 TYR A 90 -11.982 0.227 -3.928 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.581 -0.828 -4.726 1.00 0.00 C ATOM 376 OH TYR A 90 -12.491 -1.488 -5.510 1.00 0.00 O ATOM 0 H TYR A 90 -6.322 1.454 -3.802 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.754 3.040 -3.340 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -7.969 0.461 -1.955 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.213 1.557 -1.388 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -8.326 -0.895 -3.965 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -11.355 1.705 -2.522 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -9.961 -2.052 -5.362 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -13.016 0.540 -3.917 1.00 0.00 H new ATOM 0 HH TYR A 90 -13.377 -1.088 -5.390 1.00 0.00 H new ATOM 386 N GLU A 91 -7.677 3.891 -1.150 1.00 0.00 N ATOM 387 CA GLU A 91 -6.891 4.639 -0.180 1.00 0.00 C ATOM 388 C GLU A 91 -6.498 3.717 0.960 1.00 0.00 C ATOM 389 O GLU A 91 -7.341 3.050 1.554 1.00 0.00 O ATOM 390 CB GLU A 91 -7.680 5.825 0.374 1.00 0.00 C ATOM 391 CG GLU A 91 -6.833 6.778 1.217 1.00 0.00 C ATOM 392 CD GLU A 91 -7.633 7.885 1.857 1.00 0.00 C ATOM 393 OE1 GLU A 91 -8.177 8.751 1.126 1.00 0.00 O ATOM 394 OE2 GLU A 91 -7.712 7.929 3.106 1.00 0.00 O ATOM 0 H GLU A 91 -8.678 4.088 -1.130 1.00 0.00 H new ATOM 0 HA GLU A 91 -6.002 5.024 -0.679 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -8.119 6.379 -0.456 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.505 5.451 0.980 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.326 6.209 1.996 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -6.058 7.217 0.588 1.00 0.00 H new ATOM 401 N ALA A 92 -5.240 3.673 1.251 1.00 0.00 N ATOM 402 CA ALA A 92 -4.728 2.814 2.280 1.00 0.00 C ATOM 403 C ALA A 92 -3.659 3.509 3.079 1.00 0.00 C ATOM 404 O ALA A 92 -2.993 4.417 2.591 1.00 0.00 O ATOM 405 CB ALA A 92 -4.185 1.547 1.670 1.00 0.00 C ATOM 0 H ALA A 92 -4.529 4.234 0.781 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.545 2.562 2.956 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.798 0.901 2.458 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -4.982 1.030 1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.382 1.793 0.975 1.00 0.00 H new ATOM 411 N GLU A 93 -3.510 3.103 4.295 1.00 0.00 N ATOM 412 CA GLU A 93 -2.530 3.659 5.170 1.00 0.00 C ATOM 413 C GLU A 93 -1.475 2.610 5.480 1.00 0.00 C ATOM 414 O GLU A 93 -1.801 1.453 5.705 1.00 0.00 O ATOM 415 CB GLU A 93 -3.202 4.152 6.436 1.00 0.00 C ATOM 416 CG GLU A 93 -2.265 4.780 7.427 1.00 0.00 C ATOM 417 CD GLU A 93 -2.988 5.310 8.628 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.169 4.565 9.600 1.00 0.00 O ATOM 419 OE2 GLU A 93 -3.374 6.485 8.632 1.00 0.00 O ATOM 0 H GLU A 93 -4.073 2.365 4.717 1.00 0.00 H new ATOM 0 HA GLU A 93 -2.040 4.507 4.692 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.969 4.879 6.167 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.710 3.314 6.914 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.527 4.044 7.744 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.719 5.591 6.946 1.00 0.00 H new ATOM 426 N ILE A 94 -0.234 3.010 5.413 1.00 0.00 N ATOM 427 CA ILE A 94 0.900 2.141 5.678 1.00 0.00 C ATOM 428 C ILE A 94 1.055 1.834 7.160 1.00 0.00 C ATOM 429 O ILE A 94 1.234 2.733 7.982 1.00 0.00 O ATOM 430 CB ILE A 94 2.181 2.784 5.153 1.00 0.00 C ATOM 431 CG1 ILE A 94 2.021 3.073 3.672 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.372 1.865 5.393 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.079 3.967 3.114 1.00 0.00 C ATOM 0 H ILE A 94 0.031 3.964 5.169 1.00 0.00 H new ATOM 0 HA ILE A 94 0.715 1.199 5.162 1.00 0.00 H new ATOM 0 HB ILE A 94 2.363 3.718 5.684 1.00 0.00 H new ATOM 0 HG12 ILE A 94 2.029 2.130 3.125 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.046 3.531 3.504 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.278 2.337 5.013 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.480 1.680 6.462 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.212 0.919 4.876 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.897 4.127 2.051 1.00 0.00 H new ATOM 0 HD12 ILE A 94 3.058 4.925 3.634 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.056 3.503 3.249 1.00 0.00 H new ATOM 445 N GLU A 95 1.042 0.565 7.456 1.00 0.00 N ATOM 446 CA GLU A 95 1.152 0.050 8.792 1.00 0.00 C ATOM 447 C GLU A 95 2.604 -0.302 9.096 1.00 0.00 C ATOM 448 O GLU A 95 3.111 -0.002 10.170 1.00 0.00 O ATOM 449 CB GLU A 95 0.330 -1.224 8.896 1.00 0.00 C ATOM 450 CG GLU A 95 -1.106 -1.077 8.448 1.00 0.00 C ATOM 451 CD GLU A 95 -1.903 -0.162 9.325 1.00 0.00 C ATOM 452 OE1 GLU A 95 -2.349 -0.594 10.415 1.00 0.00 O ATOM 453 OE2 GLU A 95 -2.132 0.986 8.939 1.00 0.00 O ATOM 0 H GLU A 95 0.951 -0.165 6.749 1.00 0.00 H new ATOM 0 HA GLU A 95 0.797 0.804 9.495 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.807 -2.000 8.298 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.342 -1.567 9.931 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.125 -0.699 7.426 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.578 -2.059 8.433 1.00 0.00 H new ATOM 460 N GLU A 96 3.261 -0.928 8.137 1.00 0.00 N ATOM 461 CA GLU A 96 4.600 -1.437 8.288 1.00 0.00 C ATOM 462 C GLU A 96 5.292 -1.348 6.945 1.00 0.00 C ATOM 463 O GLU A 96 4.625 -1.423 5.920 1.00 0.00 O ATOM 464 CB GLU A 96 4.502 -2.905 8.710 1.00 0.00 C ATOM 465 CG GLU A 96 5.817 -3.645 8.794 1.00 0.00 C ATOM 466 CD GLU A 96 6.722 -3.144 9.891 1.00 0.00 C ATOM 467 OE1 GLU A 96 7.429 -2.135 9.691 1.00 0.00 O ATOM 468 OE2 GLU A 96 6.747 -3.761 10.989 1.00 0.00 O ATOM 0 H GLU A 96 2.864 -1.097 7.213 1.00 0.00 H new ATOM 0 HA GLU A 96 5.157 -0.869 9.033 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.014 -2.954 9.684 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.856 -3.426 8.004 1.00 0.00 H new ATOM 0 HG2 GLU A 96 5.618 -4.705 8.954 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.335 -3.558 7.839 1.00 0.00 H new ATOM 475 N ILE A 97 6.597 -1.171 6.949 1.00 0.00 N ATOM 476 CA ILE A 97 7.375 -1.132 5.721 1.00 0.00 C ATOM 477 C ILE A 97 8.551 -2.085 5.825 1.00 0.00 C ATOM 478 O ILE A 97 9.201 -2.174 6.874 1.00 0.00 O ATOM 479 CB ILE A 97 7.925 0.290 5.432 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.784 1.274 5.307 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.790 0.314 4.156 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.236 2.684 5.175 1.00 0.00 C ATOM 0 H ILE A 97 7.149 -1.050 7.798 1.00 0.00 H new ATOM 0 HA ILE A 97 6.710 -1.424 4.908 1.00 0.00 H new ATOM 0 HB ILE A 97 8.559 0.579 6.270 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.180 1.011 4.439 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.140 1.186 6.182 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.158 1.326 3.985 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.635 -0.364 4.276 1.00 0.00 H new ATOM 0 HG23 ILE A 97 8.189 -0.003 3.303 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.368 3.338 5.089 1.00 0.00 H new ATOM 0 HD12 ILE A 97 7.816 2.964 6.054 1.00 0.00 H new ATOM 0 HD13 ILE A 97 7.856 2.785 4.284 1.00 0.00 H new ATOM 494 N ASP A 98 8.802 -2.788 4.759 1.00 0.00 N ATOM 495 CA ASP A 98 9.933 -3.654 4.624 1.00 0.00 C ATOM 496 C ASP A 98 10.688 -3.189 3.406 1.00 0.00 C ATOM 497 O ASP A 98 10.305 -3.509 2.279 1.00 0.00 O ATOM 498 CB ASP A 98 9.476 -5.094 4.415 1.00 0.00 C ATOM 499 CG ASP A 98 10.611 -6.083 4.371 1.00 0.00 C ATOM 500 OD1 ASP A 98 11.373 -6.096 3.411 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.723 -6.904 5.292 1.00 0.00 O ATOM 0 H ASP A 98 8.204 -2.772 3.933 1.00 0.00 H new ATOM 0 HA ASP A 98 10.553 -3.622 5.520 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.794 -5.371 5.219 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.913 -5.157 3.484 1.00 0.00 H new ATOM 506 N GLU A 99 11.688 -2.354 3.604 1.00 0.00 N ATOM 507 CA GLU A 99 12.437 -1.812 2.491 1.00 0.00 C ATOM 508 C GLU A 99 13.235 -2.882 1.767 1.00 0.00 C ATOM 509 O GLU A 99 13.504 -2.753 0.581 1.00 0.00 O ATOM 510 CB GLU A 99 13.342 -0.671 2.904 1.00 0.00 C ATOM 511 CG GLU A 99 14.425 -1.057 3.885 1.00 0.00 C ATOM 512 CD GLU A 99 15.415 0.045 4.095 1.00 0.00 C ATOM 513 OE1 GLU A 99 16.119 0.418 3.138 1.00 0.00 O ATOM 514 OE2 GLU A 99 15.475 0.598 5.202 1.00 0.00 O ATOM 0 H GLU A 99 11.999 -2.037 4.522 1.00 0.00 H new ATOM 0 HA GLU A 99 11.695 -1.413 1.799 1.00 0.00 H new ATOM 0 HB2 GLU A 99 13.809 -0.252 2.012 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.733 0.118 3.345 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.971 -1.322 4.840 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.943 -1.944 3.521 1.00 0.00 H new ATOM 521 N GLU A 100 13.580 -3.949 2.486 1.00 0.00 N ATOM 522 CA GLU A 100 14.393 -5.029 1.944 1.00 0.00 C ATOM 523 C GLU A 100 13.680 -5.675 0.773 1.00 0.00 C ATOM 524 O GLU A 100 14.260 -5.876 -0.282 1.00 0.00 O ATOM 525 CB GLU A 100 14.690 -6.071 3.036 1.00 0.00 C ATOM 526 CG GLU A 100 15.520 -7.276 2.583 1.00 0.00 C ATOM 527 CD GLU A 100 16.901 -6.904 2.103 1.00 0.00 C ATOM 528 OE1 GLU A 100 17.834 -6.826 2.934 1.00 0.00 O ATOM 529 OE2 GLU A 100 17.088 -6.686 0.885 1.00 0.00 O ATOM 0 H GLU A 100 13.303 -4.086 3.458 1.00 0.00 H new ATOM 0 HA GLU A 100 15.340 -4.619 1.593 1.00 0.00 H new ATOM 0 HB2 GLU A 100 15.214 -5.577 3.854 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.743 -6.433 3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 100 15.608 -7.979 3.411 1.00 0.00 H new ATOM 0 HG3 GLU A 100 14.991 -7.792 1.781 1.00 0.00 H new ATOM 536 N ASN A 101 12.425 -5.955 0.951 1.00 0.00 N ATOM 537 CA ASN A 101 11.641 -6.562 -0.099 1.00 0.00 C ATOM 538 C ASN A 101 10.924 -5.502 -0.900 1.00 0.00 C ATOM 539 O ASN A 101 10.412 -5.761 -1.992 1.00 0.00 O ATOM 540 CB ASN A 101 10.655 -7.580 0.478 1.00 0.00 C ATOM 541 CG ASN A 101 11.348 -8.754 1.159 1.00 0.00 C ATOM 542 OD1 ASN A 101 11.638 -9.776 0.532 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.645 -8.615 2.426 1.00 0.00 N ATOM 0 H ASN A 101 11.913 -5.775 1.815 1.00 0.00 H new ATOM 0 HA ASN A 101 12.315 -7.096 -0.769 1.00 0.00 H new ATOM 0 HB2 ASN A 101 10.004 -7.082 1.197 1.00 0.00 H new ATOM 0 HB3 ASN A 101 10.017 -7.955 -0.322 1.00 0.00 H new ATOM 0 HD21 ASN A 101 12.129 -9.364 2.921 1.00 0.00 H new ATOM 0 HD22 ASN A 101 11.392 -7.758 2.918 1.00 0.00 H new ATOM 550 N GLY A 102 10.919 -4.297 -0.369 1.00 0.00 N ATOM 551 CA GLY A 102 10.256 -3.197 -1.011 1.00 0.00 C ATOM 552 C GLY A 102 8.765 -3.347 -0.910 1.00 0.00 C ATOM 553 O GLY A 102 8.031 -3.111 -1.880 1.00 0.00 O ATOM 0 H GLY A 102 11.373 -4.060 0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.565 -2.259 -0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.552 -3.148 -2.059 1.00 0.00 H new ATOM 557 N THR A 103 8.309 -3.752 0.245 1.00 0.00 N ATOM 558 CA THR A 103 6.920 -3.993 0.471 1.00 0.00 C ATOM 559 C THR A 103 6.449 -3.228 1.677 1.00 0.00 C ATOM 560 O THR A 103 7.253 -2.834 2.522 1.00 0.00 O ATOM 561 CB THR A 103 6.650 -5.500 0.688 1.00 0.00 C ATOM 562 OG1 THR A 103 7.451 -5.986 1.782 1.00 0.00 O ATOM 563 CG2 THR A 103 6.986 -6.295 -0.554 1.00 0.00 C ATOM 0 H THR A 103 8.900 -3.924 1.058 1.00 0.00 H new ATOM 0 HA THR A 103 6.374 -3.659 -0.411 1.00 0.00 H new ATOM 0 HB THR A 103 5.591 -5.624 0.913 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.276 -6.941 1.917 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.787 -7.352 -0.375 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.374 -5.947 -1.386 1.00 0.00 H new ATOM 0 HG23 THR A 103 8.040 -6.161 -0.798 1.00 0.00 H new ATOM 571 N ALA A 104 5.184 -2.986 1.738 1.00 0.00 N ATOM 572 CA ALA A 104 4.603 -2.357 2.868 1.00 0.00 C ATOM 573 C ALA A 104 3.265 -2.974 3.165 1.00 0.00 C ATOM 574 O ALA A 104 2.545 -3.405 2.253 1.00 0.00 O ATOM 575 CB ALA A 104 4.464 -0.868 2.640 1.00 0.00 C ATOM 0 H ALA A 104 4.522 -3.222 0.999 1.00 0.00 H new ATOM 0 HA ALA A 104 5.258 -2.506 3.726 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.016 -0.405 3.520 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.448 -0.434 2.463 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.828 -0.691 1.773 1.00 0.00 H new ATOM 581 N ALA A 105 2.956 -3.066 4.414 1.00 0.00 N ATOM 582 CA ALA A 105 1.684 -3.545 4.834 1.00 0.00 C ATOM 583 C ALA A 105 0.812 -2.358 4.985 1.00 0.00 C ATOM 584 O ALA A 105 1.175 -1.409 5.670 1.00 0.00 O ATOM 585 CB ALA A 105 1.776 -4.306 6.135 1.00 0.00 C ATOM 0 H ALA A 105 3.583 -2.809 5.177 1.00 0.00 H new ATOM 0 HA ALA A 105 1.282 -4.242 4.099 1.00 0.00 H new ATOM 0 HB1 ALA A 105 0.785 -4.656 6.423 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.440 -5.161 6.010 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.170 -3.651 6.912 1.00 0.00 H new ATOM 591 N ILE A 106 -0.283 -2.374 4.331 1.00 0.00 N ATOM 592 CA ILE A 106 -1.167 -1.252 4.325 1.00 0.00 C ATOM 593 C ILE A 106 -2.562 -1.671 4.721 1.00 0.00 C ATOM 594 O ILE A 106 -2.933 -2.832 4.565 1.00 0.00 O ATOM 595 CB ILE A 106 -1.155 -0.532 2.928 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.426 -1.500 1.776 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.138 0.221 2.687 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.877 -1.769 1.511 1.00 0.00 C ATOM 0 H ILE A 106 -0.604 -3.167 3.776 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.813 -0.533 5.064 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.969 0.192 2.957 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.973 -1.099 0.869 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.928 -2.446 1.990 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.102 0.703 1.710 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.268 0.978 3.460 1.00 0.00 H new ATOM 0 HG23 ILE A 106 0.976 -0.476 2.717 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.972 -2.466 0.678 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.335 -2.202 2.400 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.381 -0.835 1.262 1.00 0.00 H new ATOM 610 N THR A 107 -3.305 -0.748 5.245 1.00 0.00 N ATOM 611 CA THR A 107 -4.676 -0.978 5.611 1.00 0.00 C ATOM 612 C THR A 107 -5.577 -0.012 4.861 1.00 0.00 C ATOM 613 O THR A 107 -5.417 1.212 4.965 1.00 0.00 O ATOM 614 CB THR A 107 -4.884 -0.861 7.141 1.00 0.00 C ATOM 615 OG1 THR A 107 -4.108 -1.874 7.794 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.349 -1.033 7.525 1.00 0.00 C ATOM 0 H THR A 107 -2.977 0.199 5.435 1.00 0.00 H new ATOM 0 HA THR A 107 -4.941 -1.998 5.331 1.00 0.00 H new ATOM 0 HB THR A 107 -4.567 0.134 7.453 1.00 0.00 H new ATOM 0 HG1 THR A 107 -4.232 -1.807 8.764 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.455 -0.944 8.606 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.946 -0.262 7.038 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.696 -2.016 7.206 1.00 0.00 H new ATOM 624 N PHE A 108 -6.484 -0.566 4.092 1.00 0.00 N ATOM 625 CA PHE A 108 -7.411 0.183 3.279 1.00 0.00 C ATOM 626 C PHE A 108 -8.380 0.959 4.147 1.00 0.00 C ATOM 627 O PHE A 108 -9.135 0.373 4.950 1.00 0.00 O ATOM 628 CB PHE A 108 -8.161 -0.753 2.348 1.00 0.00 C ATOM 629 CG PHE A 108 -7.274 -1.456 1.358 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.876 -0.806 0.208 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.855 -2.770 1.566 1.00 0.00 C ATOM 632 CE1 PHE A 108 -6.078 -1.431 -0.720 1.00 0.00 C ATOM 633 CE2 PHE A 108 -6.051 -3.405 0.637 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.662 -2.730 -0.509 1.00 0.00 C ATOM 0 H PHE A 108 -6.600 -1.576 4.013 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.848 0.898 2.679 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.689 -1.498 2.943 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.917 -0.184 1.806 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.197 0.211 0.034 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -7.161 -3.295 2.459 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.776 -0.906 -1.614 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.728 -4.422 0.804 1.00 0.00 H new ATOM 0 HZ PHE A 108 -5.033 -3.221 -1.237 1.00 0.00 H new ATOM 644 N ALA A 109 -8.361 2.256 3.966 1.00 0.00 N ATOM 645 CA ALA A 109 -9.142 3.179 4.750 1.00 0.00 C ATOM 646 C ALA A 109 -10.615 3.023 4.451 1.00 0.00 C ATOM 647 O ALA A 109 -11.045 3.082 3.287 1.00 0.00 O ATOM 648 CB ALA A 109 -8.693 4.610 4.484 1.00 0.00 C ATOM 0 H ALA A 109 -7.789 2.709 3.253 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.983 2.954 5.805 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -9.292 5.296 5.083 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.642 4.717 4.751 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -8.824 4.842 3.427 1.00 0.00 H new ATOM 654 N GLY A 110 -11.372 2.773 5.480 1.00 0.00 N ATOM 655 CA GLY A 110 -12.785 2.648 5.343 1.00 0.00 C ATOM 656 C GLY A 110 -13.234 1.216 5.422 1.00 0.00 C ATOM 657 O GLY A 110 -14.319 0.928 5.917 1.00 0.00 O ATOM 0 H GLY A 110 -11.025 2.651 6.431 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -13.278 3.226 6.125 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -13.096 3.073 4.389 1.00 0.00 H new ATOM 661 N TYR A 111 -12.419 0.313 4.921 1.00 0.00 N ATOM 662 CA TYR A 111 -12.765 -1.101 4.939 1.00 0.00 C ATOM 663 C TYR A 111 -12.144 -1.809 6.130 1.00 0.00 C ATOM 664 O TYR A 111 -12.777 -2.668 6.758 1.00 0.00 O ATOM 665 CB TYR A 111 -12.315 -1.768 3.655 1.00 0.00 C ATOM 666 CG TYR A 111 -12.755 -1.023 2.436 1.00 0.00 C ATOM 667 CD1 TYR A 111 -14.019 -1.194 1.919 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.898 -0.137 1.808 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.427 -0.505 0.808 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.285 0.558 0.697 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.560 0.372 0.193 1.00 0.00 C ATOM 672 OH TYR A 111 -13.974 1.070 -0.917 1.00 0.00 O ATOM 0 H TYR A 111 -11.516 0.526 4.497 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.849 -1.175 5.026 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.228 -1.850 3.654 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.711 -2.783 3.619 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.700 -1.883 2.397 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.904 0.008 2.204 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.423 -0.648 0.416 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.603 1.245 0.218 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.256 1.080 -1.584 1.00 0.00 H new ATOM 682 N GLY A 112 -10.906 -1.462 6.432 1.00 0.00 N ATOM 683 CA GLY A 112 -10.217 -2.087 7.534 1.00 0.00 C ATOM 684 C GLY A 112 -9.413 -3.297 7.097 1.00 0.00 C ATOM 685 O GLY A 112 -8.856 -4.024 7.931 1.00 0.00 O ATOM 0 H GLY A 112 -10.365 -0.757 5.932 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.552 -1.361 8.003 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.943 -2.389 8.289 1.00 0.00 H new ATOM 689 N ASN A 113 -9.354 -3.527 5.805 1.00 0.00 N ATOM 690 CA ASN A 113 -8.588 -4.643 5.266 1.00 0.00 C ATOM 691 C ASN A 113 -7.148 -4.280 5.180 1.00 0.00 C ATOM 692 O ASN A 113 -6.813 -3.116 4.987 1.00 0.00 O ATOM 693 CB ASN A 113 -9.068 -5.080 3.889 1.00 0.00 C ATOM 694 CG ASN A 113 -10.383 -5.804 3.890 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.257 -5.560 4.718 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.531 -6.691 2.964 1.00 0.00 N ATOM 0 H ASN A 113 -9.826 -2.959 5.102 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.735 -5.478 5.951 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -9.152 -4.200 3.251 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.312 -5.726 3.443 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.400 -7.221 2.900 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.779 -6.862 2.296 1.00 0.00 H new ATOM 703 N ALA A 114 -6.304 -5.251 5.287 1.00 0.00 N ATOM 704 CA ALA A 114 -4.885 -5.024 5.287 1.00 0.00 C ATOM 705 C ALA A 114 -4.187 -6.085 4.495 1.00 0.00 C ATOM 706 O ALA A 114 -4.535 -7.272 4.591 1.00 0.00 O ATOM 707 CB ALA A 114 -4.345 -5.002 6.705 1.00 0.00 C ATOM 0 H ALA A 114 -6.573 -6.231 5.378 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.697 -4.054 4.826 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.269 -4.829 6.682 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.829 -4.203 7.266 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.548 -5.958 7.187 1.00 0.00 H new ATOM 713 N GLU A 115 -3.210 -5.677 3.736 1.00 0.00 N ATOM 714 CA GLU A 115 -2.451 -6.580 2.928 1.00 0.00 C ATOM 715 C GLU A 115 -1.021 -6.084 2.822 1.00 0.00 C ATOM 716 O GLU A 115 -0.741 -4.905 3.109 1.00 0.00 O ATOM 717 CB GLU A 115 -3.058 -6.712 1.524 1.00 0.00 C ATOM 718 CG GLU A 115 -3.062 -5.440 0.699 1.00 0.00 C ATOM 719 CD GLU A 115 -3.357 -5.733 -0.765 1.00 0.00 C ATOM 720 OE1 GLU A 115 -4.539 -5.819 -1.160 1.00 0.00 O ATOM 721 OE2 GLU A 115 -2.391 -5.933 -1.536 1.00 0.00 O ATOM 0 H GLU A 115 -2.918 -4.702 3.662 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.469 -7.562 3.400 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.507 -7.478 0.978 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -4.084 -7.066 1.621 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.810 -4.751 1.092 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.095 -4.945 0.786 1.00 0.00 H new ATOM 728 N VAL A 116 -0.126 -6.970 2.464 1.00 0.00 N ATOM 729 CA VAL A 116 1.245 -6.618 2.219 1.00 0.00 C ATOM 730 C VAL A 116 1.403 -6.443 0.723 1.00 0.00 C ATOM 731 O VAL A 116 1.242 -7.397 -0.048 1.00 0.00 O ATOM 732 CB VAL A 116 2.233 -7.703 2.731 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.676 -7.287 2.472 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.016 -7.972 4.215 1.00 0.00 C ATOM 0 H VAL A 116 -0.332 -7.961 2.334 1.00 0.00 H new ATOM 0 HA VAL A 116 1.482 -5.702 2.759 1.00 0.00 H new ATOM 0 HB VAL A 116 2.037 -8.624 2.181 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.349 -8.062 2.839 1.00 0.00 H new ATOM 0 HG12 VAL A 116 3.829 -7.150 1.401 1.00 0.00 H new ATOM 0 HG13 VAL A 116 3.883 -6.351 2.990 1.00 0.00 H new ATOM 0 HG21 VAL A 116 2.718 -8.735 4.553 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.179 -7.054 4.779 1.00 0.00 H new ATOM 0 HG23 VAL A 116 0.996 -8.321 4.376 1.00 0.00 H new ATOM 744 N THR A 117 1.683 -5.262 0.318 1.00 0.00 N ATOM 745 CA THR A 117 1.756 -4.937 -1.064 1.00 0.00 C ATOM 746 C THR A 117 3.070 -4.198 -1.326 1.00 0.00 C ATOM 747 O THR A 117 3.560 -3.472 -0.456 1.00 0.00 O ATOM 748 CB THR A 117 0.503 -4.108 -1.501 1.00 0.00 C ATOM 749 OG1 THR A 117 0.431 -3.994 -2.925 1.00 0.00 O ATOM 750 CG2 THR A 117 0.508 -2.723 -0.886 1.00 0.00 C ATOM 0 H THR A 117 1.872 -4.478 0.943 1.00 0.00 H new ATOM 0 HA THR A 117 1.748 -5.845 -1.668 1.00 0.00 H new ATOM 0 HB THR A 117 -0.373 -4.647 -1.140 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.362 -3.473 -3.172 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.377 -2.177 -1.212 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.502 -2.807 0.201 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.402 -2.187 -1.204 1.00 0.00 H new ATOM 758 N PRO A 118 3.721 -4.461 -2.454 1.00 0.00 N ATOM 759 CA PRO A 118 4.969 -3.813 -2.788 1.00 0.00 C ATOM 760 C PRO A 118 4.783 -2.308 -2.945 1.00 0.00 C ATOM 761 O PRO A 118 3.729 -1.849 -3.387 1.00 0.00 O ATOM 762 CB PRO A 118 5.359 -4.442 -4.122 1.00 0.00 C ATOM 763 CG PRO A 118 4.085 -4.924 -4.689 1.00 0.00 C ATOM 764 CD PRO A 118 3.259 -5.350 -3.522 1.00 0.00 C ATOM 0 HA PRO A 118 5.726 -3.944 -2.014 1.00 0.00 H new ATOM 0 HB2 PRO A 118 5.836 -3.715 -4.779 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.067 -5.260 -3.984 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.586 -4.138 -5.255 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.251 -5.755 -5.375 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.193 -5.229 -3.716 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.421 -6.399 -3.273 1.00 0.00 H new ATOM 772 N LEU A 119 5.801 -1.558 -2.583 1.00 0.00 N ATOM 773 CA LEU A 119 5.819 -0.085 -2.684 1.00 0.00 C ATOM 774 C LEU A 119 5.465 0.394 -4.089 1.00 0.00 C ATOM 775 O LEU A 119 4.968 1.494 -4.263 1.00 0.00 O ATOM 776 CB LEU A 119 7.192 0.465 -2.298 1.00 0.00 C ATOM 777 CG LEU A 119 7.732 0.040 -0.938 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.071 0.692 -0.670 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.745 0.363 0.161 1.00 0.00 C ATOM 0 H LEU A 119 6.663 -1.946 -2.201 1.00 0.00 H new ATOM 0 HA LEU A 119 5.064 0.289 -1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 119 7.909 0.161 -3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.143 1.554 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 119 7.875 -1.040 -0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.441 0.376 0.306 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.782 0.394 -1.441 1.00 0.00 H new ATOM 0 HD13 LEU A 119 8.957 1.776 -0.681 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.154 0.050 1.121 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.559 1.437 0.179 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.809 -0.164 -0.024 1.00 0.00 H new ATOM 791 N LEU A 120 5.733 -0.449 -5.077 1.00 0.00 N ATOM 792 CA LEU A 120 5.429 -0.155 -6.472 1.00 0.00 C ATOM 793 C LEU A 120 3.912 -0.077 -6.702 1.00 0.00 C ATOM 794 O LEU A 120 3.444 0.594 -7.619 1.00 0.00 O ATOM 795 CB LEU A 120 6.099 -1.208 -7.389 1.00 0.00 C ATOM 796 CG LEU A 120 5.502 -2.627 -7.400 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.410 -2.744 -8.440 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.576 -3.670 -7.614 1.00 0.00 C ATOM 0 H LEU A 120 6.169 -1.360 -4.933 1.00 0.00 H new ATOM 0 HA LEU A 120 5.837 0.824 -6.725 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.078 -0.827 -8.410 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.147 -1.287 -7.100 1.00 0.00 H new ATOM 0 HG LEU A 120 5.055 -2.811 -6.423 1.00 0.00 H new ATOM 0 HD11 LEU A 120 4.004 -3.755 -8.429 1.00 0.00 H new ATOM 0 HD12 LEU A 120 3.616 -2.032 -8.216 1.00 0.00 H new ATOM 0 HD13 LEU A 120 4.822 -2.530 -9.426 1.00 0.00 H new ATOM 0 HD21 LEU A 120 6.124 -4.662 -7.617 1.00 0.00 H new ATOM 0 HD22 LEU A 120 7.070 -3.493 -8.570 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.309 -3.608 -6.810 1.00 0.00 H new ATOM 810 N ASN A 121 3.157 -0.743 -5.841 1.00 0.00 N ATOM 811 CA ASN A 121 1.702 -0.773 -5.947 1.00 0.00 C ATOM 812 C ASN A 121 1.095 0.334 -5.149 1.00 0.00 C ATOM 813 O ASN A 121 -0.113 0.580 -5.208 1.00 0.00 O ATOM 814 CB ASN A 121 1.135 -2.122 -5.503 1.00 0.00 C ATOM 815 CG ASN A 121 1.211 -3.180 -6.580 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.153 -2.885 -7.770 1.00 0.00 O ATOM 817 ND2 ASN A 121 1.306 -4.411 -6.184 1.00 0.00 N ATOM 0 H ASN A 121 3.530 -1.275 -5.054 1.00 0.00 H new ATOM 0 HA ASN A 121 1.445 -0.632 -6.997 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.680 -2.467 -4.624 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.095 -1.991 -5.203 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.334 -5.166 -6.869 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.352 -4.624 -5.188 1.00 0.00 H new ATOM 824 N LEU A 122 1.922 0.969 -4.372 1.00 0.00 N ATOM 825 CA LEU A 122 1.517 2.108 -3.610 1.00 0.00 C ATOM 826 C LEU A 122 1.701 3.361 -4.421 1.00 0.00 C ATOM 827 O LEU A 122 2.778 3.629 -4.963 1.00 0.00 O ATOM 828 CB LEU A 122 2.320 2.212 -2.322 1.00 0.00 C ATOM 829 CG LEU A 122 2.211 1.030 -1.385 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.008 1.270 -0.127 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.771 0.762 -1.045 1.00 0.00 C ATOM 0 H LEU A 122 2.901 0.708 -4.250 1.00 0.00 H new ATOM 0 HA LEU A 122 0.464 1.990 -3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.370 2.352 -2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 122 2.001 3.107 -1.788 1.00 0.00 H new ATOM 0 HG LEU A 122 2.621 0.155 -1.890 1.00 0.00 H new ATOM 0 HD11 LEU A 122 2.915 0.407 0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.057 1.420 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.629 2.157 0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.709 -0.092 -0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.342 1.639 -0.561 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.216 0.544 -1.958 1.00 0.00 H new ATOM 843 N LYS A 123 0.663 4.109 -4.503 1.00 0.00 N ATOM 844 CA LYS A 123 0.642 5.355 -5.191 1.00 0.00 C ATOM 845 C LYS A 123 0.433 6.435 -4.166 1.00 0.00 C ATOM 846 O LYS A 123 -0.086 6.153 -3.083 1.00 0.00 O ATOM 847 CB LYS A 123 -0.543 5.398 -6.173 1.00 0.00 C ATOM 848 CG LYS A 123 -0.558 4.309 -7.231 1.00 0.00 C ATOM 849 CD LYS A 123 0.641 4.375 -8.176 1.00 0.00 C ATOM 850 CE LYS A 123 0.717 5.691 -8.958 1.00 0.00 C ATOM 851 NZ LYS A 123 -0.513 5.986 -9.733 1.00 0.00 N ATOM 0 H LYS A 123 -0.231 3.865 -4.078 1.00 0.00 H new ATOM 0 HA LYS A 123 1.574 5.490 -5.740 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.469 5.336 -5.601 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.542 6.366 -6.674 1.00 0.00 H new ATOM 0 HG2 LYS A 123 -0.574 3.335 -6.741 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -1.476 4.388 -7.813 1.00 0.00 H new ATOM 0 HD2 LYS A 123 1.558 4.248 -7.600 1.00 0.00 H new ATOM 0 HD3 LYS A 123 0.588 3.544 -8.879 1.00 0.00 H new ATOM 0 HE2 LYS A 123 0.904 6.509 -8.262 1.00 0.00 H new ATOM 0 HE3 LYS A 123 1.567 5.652 -9.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 -0.276 6.593 -10.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 -0.928 5.097 -10.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 -1.199 6.475 -9.123 1.00 0.00 H new ATOM 865 N PRO A 124 0.837 7.667 -4.457 1.00 0.00 N ATOM 866 CA PRO A 124 0.530 8.803 -3.602 1.00 0.00 C ATOM 867 C PRO A 124 -0.976 9.038 -3.605 1.00 0.00 C ATOM 868 O PRO A 124 -1.682 8.507 -4.473 1.00 0.00 O ATOM 869 CB PRO A 124 1.265 9.972 -4.266 1.00 0.00 C ATOM 870 CG PRO A 124 1.491 9.546 -5.669 1.00 0.00 C ATOM 871 CD PRO A 124 1.626 8.054 -5.634 1.00 0.00 C ATOM 0 HA PRO A 124 0.832 8.665 -2.564 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.671 10.885 -4.223 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.208 10.181 -3.762 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.660 9.847 -6.306 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.389 10.009 -6.077 1.00 0.00 H new ATOM 0 HD2 PRO A 124 1.241 7.594 -6.544 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.667 7.747 -5.538 1.00 0.00 H new ATOM 879 N VAL A 125 -1.482 9.734 -2.625 1.00 0.00 N ATOM 880 CA VAL A 125 -2.894 10.037 -2.599 1.00 0.00 C ATOM 881 C VAL A 125 -3.229 11.047 -3.692 1.00 0.00 C ATOM 882 O VAL A 125 -3.126 12.273 -3.514 1.00 0.00 O ATOM 883 CB VAL A 125 -3.388 10.494 -1.205 1.00 0.00 C ATOM 884 CG1 VAL A 125 -4.853 10.915 -1.245 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.229 9.366 -0.216 1.00 0.00 C ATOM 0 H VAL A 125 -0.947 10.101 -1.838 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.436 9.114 -2.804 1.00 0.00 H new ATOM 0 HB VAL A 125 -2.788 11.352 -0.902 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.168 11.230 -0.250 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -4.975 11.743 -1.944 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.465 10.073 -1.570 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.577 9.690 0.765 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -3.816 8.509 -0.545 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.178 9.083 -0.152 1.00 0.00 H new ATOM 895 N GLU A 126 -3.531 10.504 -4.839 1.00 0.00 N ATOM 896 CA GLU A 126 -3.863 11.253 -6.000 1.00 0.00 C ATOM 897 C GLU A 126 -5.292 11.709 -5.888 1.00 0.00 C ATOM 898 O GLU A 126 -6.210 10.896 -5.841 1.00 0.00 O ATOM 899 CB GLU A 126 -3.672 10.391 -7.254 1.00 0.00 C ATOM 900 CG GLU A 126 -2.259 9.842 -7.429 1.00 0.00 C ATOM 901 CD GLU A 126 -2.086 9.032 -8.698 1.00 0.00 C ATOM 902 OE1 GLU A 126 -1.809 9.638 -9.772 1.00 0.00 O ATOM 903 OE2 GLU A 126 -2.183 7.786 -8.659 1.00 0.00 O ATOM 0 H GLU A 126 -3.551 9.495 -4.987 1.00 0.00 H new ATOM 0 HA GLU A 126 -3.209 12.121 -6.082 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -4.372 9.556 -7.217 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -3.930 10.984 -8.131 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -1.552 10.672 -7.436 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -2.010 9.218 -6.571 1.00 0.00 H new ATOM 910 N GLU A 127 -5.473 12.990 -5.784 1.00 0.00 N ATOM 911 CA GLU A 127 -6.793 13.579 -5.691 1.00 0.00 C ATOM 912 C GLU A 127 -7.064 14.348 -6.962 1.00 0.00 C ATOM 913 O GLU A 127 -8.037 15.097 -7.079 1.00 0.00 O ATOM 914 CB GLU A 127 -6.873 14.496 -4.485 1.00 0.00 C ATOM 915 CG GLU A 127 -6.520 13.812 -3.186 1.00 0.00 C ATOM 916 CD GLU A 127 -6.542 14.750 -2.027 1.00 0.00 C ATOM 917 OE1 GLU A 127 -5.588 15.528 -1.870 1.00 0.00 O ATOM 918 OE2 GLU A 127 -7.496 14.707 -1.233 1.00 0.00 O ATOM 0 H GLU A 127 -4.711 13.668 -5.760 1.00 0.00 H new ATOM 0 HA GLU A 127 -7.543 12.798 -5.568 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -6.202 15.341 -4.636 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -7.883 14.900 -4.411 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -7.222 12.998 -3.005 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -5.529 13.366 -3.271 1.00 0.00 H new ATOM 925 N GLY A 128 -6.201 14.132 -7.896 1.00 0.00 N ATOM 926 CA GLY A 128 -6.259 14.723 -9.177 1.00 0.00 C ATOM 927 C GLY A 128 -5.151 14.132 -9.971 1.00 0.00 C ATOM 928 O GLY A 128 -4.656 14.756 -10.921 1.00 0.00 O ATOM 929 OXT GLY A 128 -4.696 13.023 -9.592 1.00 0.00 O ATOM 0 H GLY A 128 -5.402 13.509 -7.775 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -7.221 14.527 -9.650 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -6.152 15.806 -9.109 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.866 -1.905 -0.786 1.00 0.00 C HETATM 935 C2 DA2 A1129 -10.263 -3.530 1.080 1.00 0.00 C HETATM 936 N DA2 A1129 -16.154 -4.459 3.641 1.00 0.00 N HETATM 937 CA DA2 A1129 -15.920 -4.456 2.211 1.00 0.00 C HETATM 938 CB DA2 A1129 -14.763 -5.387 1.847 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.536 -5.507 0.351 1.00 0.00 C HETATM 940 CD DA2 A1129 -14.090 -4.202 -0.275 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.730 -3.865 0.101 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.945 -3.025 -0.545 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.354 -2.401 -1.621 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.745 -2.819 -0.100 1.00 0.00 N HETATM 945 C DA2 A1129 -17.189 -4.888 1.532 1.00 0.00 C HETATM 946 O DA2 A1129 -17.740 -4.116 0.728 1.00 0.00 O HETATM 947 OXT DA2 A1129 -17.685 -5.970 1.861 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.119 -2.954 -2.445 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -13.784 -6.273 0.161 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.457 -5.839 -0.127 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.160 -4.276 -1.360 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.762 -3.401 0.034 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -13.850 -5.022 2.318 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -14.960 -6.377 2.258 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.400 -4.139 0.811 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.974 -2.810 1.846 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -11.054 -4.173 1.466 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.559 -1.113 -0.103 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.985 -2.442 -1.138 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.388 -1.468 -1.637 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.350 -4.315 0.934 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -16.897 -3.884 4.037 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -15.575 -5.036 4.251 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.642 -3.455 1.880 1.00 0.00 H new