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= -0.759 USER MOD Set 1.2: A 121 ASN : amide:sc= -1.76 X(o=-2.5,f=-2.5!) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0083 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -5.63! K(o=-5.6!,f=-0.36) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -0.671 K(o=-0.67,f=0) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 175:sc= 1.25 (180deg=1.1) USER MOD Single : A 78 LYS NZ :NH3+ 158:sc= 1.23 (180deg=1.07) USER MOD Single : A 79 CYS SG : rot -16:sc= 0.113 USER MOD Single : A 80 MET CE :methyl 152:sc= -0.217 (180deg=-1.12) USER MOD Single : A 84 SER OG : rot 65:sc= 1.21 USER MOD Single : A 88 GLN : amide:sc= -0.0469 X(o=-0.047,f=-0.041) USER MOD Single : A 89 CYS SG : rot 180:sc= -1.13 USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 ASN : amide:sc= 1.11 K(o=1.1,f=-0.24) USER MOD Single : A 103 THR OG1 : rot 180:sc= -1.16 USER MOD Single : A 107 THR OG1 : rot 180:sc= 0 USER MOD Single : A 111 TYR OH : rot -128:sc= 0.405 USER MOD Single : A 113 ASN : amide:sc= 1.14 K(o=1.1,f=-0.92) USER MOD Single : A 123 LYS NZ :NH3+ 173:sc= 0.9 (180deg=0.84) USER MOD Single : A1129 DA2 NH2 :NH3+ -91:sc= -0.321 (180deg=-4.51!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 19.127 -3.747 1.512 1.00 0.00 N ATOM 2 CA ALA A 65 17.808 -4.032 0.961 1.00 0.00 C ATOM 3 C ALA A 65 17.958 -4.795 -0.334 1.00 0.00 C ATOM 4 O ALA A 65 18.635 -4.335 -1.241 1.00 0.00 O ATOM 5 CB ALA A 65 17.043 -2.738 0.717 1.00 0.00 C ATOM 0 HA ALA A 65 17.247 -4.635 1.675 1.00 0.00 H new ATOM 0 HB1 ALA A 65 16.060 -2.968 0.306 1.00 0.00 H new ATOM 0 HB2 ALA A 65 16.926 -2.202 1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 65 17.595 -2.116 0.012 1.00 0.00 H new ATOM 13 N SER A 66 17.342 -5.960 -0.416 1.00 0.00 N ATOM 14 CA SER A 66 17.391 -6.789 -1.605 1.00 0.00 C ATOM 15 C SER A 66 16.734 -6.044 -2.787 1.00 0.00 C ATOM 16 O SER A 66 17.191 -6.110 -3.926 1.00 0.00 O ATOM 17 CB SER A 66 16.645 -8.086 -1.312 1.00 0.00 C ATOM 18 OG SER A 66 17.046 -8.618 -0.048 1.00 0.00 O ATOM 0 H SER A 66 16.791 -6.359 0.344 1.00 0.00 H new ATOM 0 HA SER A 66 18.424 -7.011 -1.873 1.00 0.00 H new ATOM 0 HB2 SER A 66 15.571 -7.903 -1.312 1.00 0.00 H new ATOM 0 HB3 SER A 66 16.844 -8.813 -2.099 1.00 0.00 H new ATOM 0 HG SER A 66 16.557 -9.449 0.127 1.00 0.00 H new ATOM 24 N THR A 67 15.682 -5.327 -2.487 1.00 0.00 N ATOM 25 CA THR A 67 14.986 -4.524 -3.429 1.00 0.00 C ATOM 26 C THR A 67 14.852 -3.145 -2.819 1.00 0.00 C ATOM 27 O THR A 67 14.397 -3.011 -1.699 1.00 0.00 O ATOM 28 CB THR A 67 13.598 -5.123 -3.729 1.00 0.00 C ATOM 29 OG1 THR A 67 13.767 -6.473 -4.204 1.00 0.00 O ATOM 30 CG2 THR A 67 12.860 -4.309 -4.788 1.00 0.00 C ATOM 0 H THR A 67 15.283 -5.292 -1.549 1.00 0.00 H new ATOM 0 HA THR A 67 15.527 -4.477 -4.374 1.00 0.00 H new ATOM 0 HB THR A 67 13.008 -5.107 -2.813 1.00 0.00 H new ATOM 0 HG1 THR A 67 12.889 -6.864 -4.396 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.885 -4.757 -4.977 1.00 0.00 H new ATOM 0 HG22 THR A 67 12.727 -3.287 -4.434 1.00 0.00 H new ATOM 0 HG23 THR A 67 13.441 -4.301 -5.711 1.00 0.00 H new ATOM 38 N GLN A 68 15.301 -2.148 -3.527 1.00 0.00 N ATOM 39 CA GLN A 68 15.302 -0.809 -3.009 1.00 0.00 C ATOM 40 C GLN A 68 13.997 -0.115 -3.363 1.00 0.00 C ATOM 41 O GLN A 68 13.454 -0.349 -4.450 1.00 0.00 O ATOM 42 CB GLN A 68 16.516 0.014 -3.514 1.00 0.00 C ATOM 43 CG GLN A 68 17.872 -0.180 -2.768 1.00 0.00 C ATOM 44 CD GLN A 68 18.681 -1.449 -3.101 1.00 0.00 C ATOM 45 OE1 GLN A 68 19.909 -1.445 -3.036 1.00 0.00 O ATOM 46 NE2 GLN A 68 18.042 -2.509 -3.427 1.00 0.00 N ATOM 0 H GLN A 68 15.674 -2.238 -4.472 1.00 0.00 H new ATOM 0 HA GLN A 68 15.392 -0.873 -1.925 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.672 -0.226 -4.566 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.252 1.070 -3.464 1.00 0.00 H new ATOM 0 HG2 GLN A 68 18.500 0.686 -2.977 1.00 0.00 H new ATOM 0 HG3 GLN A 68 17.672 -0.178 -1.697 1.00 0.00 H new ATOM 0 HE21 GLN A 68 17.023 -2.496 -3.476 1.00 0.00 H new ATOM 0 HE22 GLN A 68 18.551 -3.367 -3.637 1.00 0.00 H new ATOM 55 N PRO A 69 13.450 0.696 -2.438 1.00 0.00 N ATOM 56 CA PRO A 69 12.209 1.445 -2.661 1.00 0.00 C ATOM 57 C PRO A 69 12.240 2.303 -3.926 1.00 0.00 C ATOM 58 O PRO A 69 13.232 2.987 -4.216 1.00 0.00 O ATOM 59 CB PRO A 69 12.127 2.348 -1.431 1.00 0.00 C ATOM 60 CG PRO A 69 12.806 1.566 -0.380 1.00 0.00 C ATOM 61 CD PRO A 69 13.968 0.915 -1.067 1.00 0.00 C ATOM 0 HA PRO A 69 11.360 0.775 -2.796 1.00 0.00 H new ATOM 0 HB2 PRO A 69 12.622 3.304 -1.602 1.00 0.00 H new ATOM 0 HB3 PRO A 69 11.093 2.567 -1.163 1.00 0.00 H new ATOM 0 HG2 PRO A 69 13.139 2.208 0.436 1.00 0.00 H new ATOM 0 HG3 PRO A 69 12.137 0.822 0.053 1.00 0.00 H new ATOM 0 HD2 PRO A 69 14.851 1.554 -1.064 1.00 0.00 H new ATOM 0 HD3 PRO A 69 14.251 -0.021 -0.586 1.00 0.00 H new ATOM 69 N THR A 70 11.174 2.248 -4.676 1.00 0.00 N ATOM 70 CA THR A 70 11.033 3.052 -5.874 1.00 0.00 C ATOM 71 C THR A 70 10.424 4.410 -5.499 1.00 0.00 C ATOM 72 O THR A 70 10.529 5.387 -6.240 1.00 0.00 O ATOM 73 CB THR A 70 10.149 2.318 -6.948 1.00 0.00 C ATOM 74 OG1 THR A 70 10.149 3.026 -8.204 1.00 0.00 O ATOM 75 CG2 THR A 70 8.702 2.156 -6.470 1.00 0.00 C ATOM 0 H THR A 70 10.374 1.646 -4.480 1.00 0.00 H new ATOM 0 HA THR A 70 12.017 3.208 -6.317 1.00 0.00 H new ATOM 0 HB THR A 70 10.591 1.332 -7.091 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.592 2.544 -8.851 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.120 1.645 -7.237 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.686 1.569 -5.551 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.269 3.138 -6.281 1.00 0.00 H new ATOM 83 N HIS A 71 9.826 4.452 -4.332 1.00 0.00 N ATOM 84 CA HIS A 71 9.179 5.619 -3.819 1.00 0.00 C ATOM 85 C HIS A 71 9.494 5.658 -2.337 1.00 0.00 C ATOM 86 O HIS A 71 9.587 4.601 -1.699 1.00 0.00 O ATOM 87 CB HIS A 71 7.651 5.507 -4.060 1.00 0.00 C ATOM 88 CG HIS A 71 6.827 6.737 -3.729 1.00 0.00 C ATOM 89 ND1 HIS A 71 5.934 7.311 -4.602 1.00 0.00 N ATOM 90 CD2 HIS A 71 6.714 7.446 -2.578 1.00 0.00 C ATOM 91 CE1 HIS A 71 5.324 8.311 -3.971 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.761 8.439 -2.734 1.00 0.00 N ATOM 0 H HIS A 71 9.779 3.651 -3.703 1.00 0.00 H new ATOM 0 HA HIS A 71 9.522 6.530 -4.309 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.487 5.257 -5.108 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.272 4.672 -3.471 1.00 0.00 H new ATOM 0 HD2 HIS A 71 7.281 7.264 -1.677 1.00 0.00 H new ATOM 0 HE1 HIS A 71 4.566 8.939 -4.416 1.00 0.00 H new ATOM 0 HE2 HIS A 71 5.461 9.123 -2.040 1.00 0.00 H new ATOM 100 N SER A 72 9.693 6.826 -1.806 1.00 0.00 N ATOM 101 CA SER A 72 9.992 6.973 -0.418 1.00 0.00 C ATOM 102 C SER A 72 8.692 7.020 0.386 1.00 0.00 C ATOM 103 O SER A 72 7.971 8.024 0.376 1.00 0.00 O ATOM 104 CB SER A 72 10.842 8.238 -0.197 1.00 0.00 C ATOM 105 OG SER A 72 11.213 8.406 1.165 1.00 0.00 O ATOM 0 H SER A 72 9.652 7.703 -2.325 1.00 0.00 H new ATOM 0 HA SER A 72 10.572 6.117 -0.072 1.00 0.00 H new ATOM 0 HB2 SER A 72 11.740 8.182 -0.812 1.00 0.00 H new ATOM 0 HB3 SER A 72 10.282 9.112 -0.530 1.00 0.00 H new ATOM 0 HG SER A 72 11.752 9.219 1.259 1.00 0.00 H new ATOM 111 N TRP A 73 8.395 5.935 1.050 1.00 0.00 N ATOM 112 CA TRP A 73 7.202 5.815 1.871 1.00 0.00 C ATOM 113 C TRP A 73 7.566 5.774 3.336 1.00 0.00 C ATOM 114 O TRP A 73 8.671 5.355 3.678 1.00 0.00 O ATOM 115 CB TRP A 73 6.413 4.559 1.504 1.00 0.00 C ATOM 116 CG TRP A 73 5.746 4.632 0.172 1.00 0.00 C ATOM 117 CD1 TRP A 73 6.084 3.968 -0.970 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.618 5.436 -0.151 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.215 4.307 -1.979 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.312 5.209 -1.498 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.833 6.328 0.577 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.259 5.838 -2.132 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.790 6.949 -0.054 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.513 6.702 -1.395 1.00 0.00 C ATOM 0 H TRP A 73 8.975 5.096 1.041 1.00 0.00 H new ATOM 0 HA TRP A 73 6.579 6.690 1.683 1.00 0.00 H new ATOM 0 HB2 TRP A 73 7.087 3.702 1.516 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.657 4.380 2.269 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.910 3.279 -1.067 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.241 3.944 -2.932 1.00 0.00 H new ATOM 0 HE3 TRP A 73 4.044 6.525 1.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 3.037 5.651 -3.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.172 7.642 0.497 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.683 7.211 -1.863 1.00 0.00 H new ATOM 135 N LYS A 74 6.675 6.235 4.198 1.00 0.00 N ATOM 136 CA LYS A 74 6.907 6.148 5.624 1.00 0.00 C ATOM 137 C LYS A 74 5.688 5.516 6.310 1.00 0.00 C ATOM 138 O LYS A 74 4.589 5.493 5.747 1.00 0.00 O ATOM 139 CB LYS A 74 7.198 7.507 6.265 1.00 0.00 C ATOM 140 CG LYS A 74 5.984 8.386 6.389 1.00 0.00 C ATOM 141 CD LYS A 74 6.238 9.542 7.315 1.00 0.00 C ATOM 142 CE LYS A 74 4.939 10.217 7.687 1.00 0.00 C ATOM 143 NZ LYS A 74 4.317 10.940 6.560 1.00 0.00 N ATOM 0 H LYS A 74 5.791 6.670 3.934 1.00 0.00 H new ATOM 0 HA LYS A 74 7.792 5.527 5.762 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.624 7.348 7.256 1.00 0.00 H new ATOM 0 HB3 LYS A 74 7.952 8.025 5.673 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.702 8.761 5.405 1.00 0.00 H new ATOM 0 HG3 LYS A 74 5.144 7.799 6.759 1.00 0.00 H new ATOM 0 HD2 LYS A 74 6.743 9.191 8.215 1.00 0.00 H new ATOM 0 HD3 LYS A 74 6.904 10.260 6.836 1.00 0.00 H new ATOM 0 HE2 LYS A 74 4.241 9.467 8.059 1.00 0.00 H new ATOM 0 HE3 LYS A 74 5.121 10.916 8.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 3.390 11.310 6.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 4.930 11.730 6.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 4.192 10.290 5.757 1.00 0.00 H new ATOM 157 N VAL A 75 5.902 4.989 7.490 1.00 0.00 N ATOM 158 CA VAL A 75 4.856 4.373 8.294 1.00 0.00 C ATOM 159 C VAL A 75 3.813 5.416 8.721 1.00 0.00 C ATOM 160 O VAL A 75 4.169 6.512 9.163 1.00 0.00 O ATOM 161 CB VAL A 75 5.450 3.640 9.540 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.354 3.082 10.438 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.381 2.512 9.099 1.00 0.00 C ATOM 0 H VAL A 75 6.821 4.972 7.933 1.00 0.00 H new ATOM 0 HA VAL A 75 4.360 3.624 7.676 1.00 0.00 H new ATOM 0 HB VAL A 75 6.016 4.374 10.113 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.805 2.580 11.294 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.721 3.897 10.788 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.750 2.370 9.876 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.787 2.011 9.978 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.823 1.794 8.497 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.198 2.925 8.507 1.00 0.00 H new ATOM 173 N GLY A 76 2.546 5.079 8.588 1.00 0.00 N ATOM 174 CA GLY A 76 1.490 5.972 8.984 1.00 0.00 C ATOM 175 C GLY A 76 1.232 7.023 7.946 1.00 0.00 C ATOM 176 O GLY A 76 0.961 8.182 8.277 1.00 0.00 O ATOM 0 H GLY A 76 2.228 4.188 8.207 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.578 5.402 9.158 1.00 0.00 H new ATOM 0 HA3 GLY A 76 1.753 6.450 9.928 1.00 0.00 H new ATOM 180 N ASP A 77 1.357 6.643 6.697 1.00 0.00 N ATOM 181 CA ASP A 77 1.109 7.561 5.601 1.00 0.00 C ATOM 182 C ASP A 77 -0.042 7.028 4.814 1.00 0.00 C ATOM 183 O ASP A 77 -0.289 5.812 4.808 1.00 0.00 O ATOM 184 CB ASP A 77 2.276 7.607 4.644 1.00 0.00 C ATOM 185 CG ASP A 77 2.538 8.984 4.039 1.00 0.00 C ATOM 186 OD1 ASP A 77 1.766 9.443 3.185 1.00 0.00 O ATOM 187 OD2 ASP A 77 3.539 9.627 4.413 1.00 0.00 O ATOM 0 H ASP A 77 1.629 5.703 6.409 1.00 0.00 H new ATOM 0 HA ASP A 77 0.931 8.551 6.020 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.173 7.276 5.167 1.00 0.00 H new ATOM 0 HB3 ASP A 77 2.097 6.896 3.837 1.00 0.00 H new ATOM 192 N LYS A 78 -0.714 7.891 4.158 1.00 0.00 N ATOM 193 CA LYS A 78 -1.772 7.541 3.299 1.00 0.00 C ATOM 194 C LYS A 78 -1.280 7.397 1.906 1.00 0.00 C ATOM 195 O LYS A 78 -0.570 8.248 1.383 1.00 0.00 O ATOM 196 CB LYS A 78 -2.878 8.554 3.379 1.00 0.00 C ATOM 197 CG LYS A 78 -3.711 8.405 4.615 1.00 0.00 C ATOM 198 CD LYS A 78 -4.549 7.134 4.532 1.00 0.00 C ATOM 199 CE LYS A 78 -5.496 6.973 5.697 1.00 0.00 C ATOM 200 NZ LYS A 78 -6.567 8.001 5.698 1.00 0.00 N ATOM 0 H LYS A 78 -0.536 8.894 4.206 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.176 6.580 3.618 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.450 9.556 3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.517 8.458 2.501 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -3.068 8.369 5.494 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -4.362 9.272 4.731 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.121 7.143 3.604 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.885 6.270 4.489 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -5.947 5.981 5.661 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -4.935 7.035 6.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -7.377 7.658 6.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.205 8.879 6.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.871 8.187 4.721 1.00 0.00 H new ATOM 214 N CYS A 79 -1.665 6.345 1.316 1.00 0.00 N ATOM 215 CA CYS A 79 -1.266 6.020 -0.008 1.00 0.00 C ATOM 216 C CYS A 79 -2.431 5.382 -0.702 1.00 0.00 C ATOM 217 O CYS A 79 -3.507 5.242 -0.109 1.00 0.00 O ATOM 218 CB CYS A 79 -0.090 5.050 0.053 1.00 0.00 C ATOM 219 SG CYS A 79 -0.421 3.568 1.038 1.00 0.00 S ATOM 0 H CYS A 79 -2.285 5.657 1.742 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.958 6.912 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.175 4.750 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.775 5.567 0.469 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.474 3.763 1.775 1.00 0.00 H new ATOM 225 N MET A 80 -2.265 5.035 -1.933 1.00 0.00 N ATOM 226 CA MET A 80 -3.276 4.333 -2.617 1.00 0.00 C ATOM 227 C MET A 80 -2.697 3.029 -3.021 1.00 0.00 C ATOM 228 O MET A 80 -1.599 2.983 -3.571 1.00 0.00 O ATOM 229 CB MET A 80 -3.800 5.109 -3.819 1.00 0.00 C ATOM 230 CG MET A 80 -4.217 6.527 -3.471 1.00 0.00 C ATOM 231 SD MET A 80 -5.359 7.243 -4.647 1.00 0.00 S ATOM 232 CE MET A 80 -6.772 6.189 -4.320 1.00 0.00 C ATOM 0 H MET A 80 -1.429 5.232 -2.483 1.00 0.00 H new ATOM 0 HA MET A 80 -4.139 4.188 -1.967 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.029 5.141 -4.589 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.652 4.579 -4.244 1.00 0.00 H new ATOM 0 HG2 MET A 80 -4.676 6.530 -2.482 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.328 7.155 -3.411 1.00 0.00 H new ATOM 0 HE1 MET A 80 -7.690 6.732 -4.545 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.714 5.299 -4.946 1.00 0.00 H new ATOM 0 HE3 MET A 80 -6.772 5.895 -3.270 1.00 0.00 H new ATOM 242 N ALA A 81 -3.390 1.991 -2.739 1.00 0.00 N ATOM 243 CA ALA A 81 -2.898 0.680 -2.985 1.00 0.00 C ATOM 244 C ALA A 81 -3.842 -0.060 -3.866 1.00 0.00 C ATOM 245 O ALA A 81 -5.048 0.201 -3.859 1.00 0.00 O ATOM 246 CB ALA A 81 -2.707 -0.062 -1.677 1.00 0.00 C ATOM 0 H ALA A 81 -4.323 2.022 -2.327 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.933 0.753 -3.486 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.330 -1.065 -1.879 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -1.992 0.476 -1.055 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.662 -0.132 -1.155 1.00 0.00 H new ATOM 252 N VAL A 82 -3.304 -0.945 -4.630 1.00 0.00 N ATOM 253 CA VAL A 82 -4.072 -1.779 -5.499 1.00 0.00 C ATOM 254 C VAL A 82 -4.548 -2.972 -4.720 1.00 0.00 C ATOM 255 O VAL A 82 -3.742 -3.710 -4.171 1.00 0.00 O ATOM 256 CB VAL A 82 -3.221 -2.247 -6.708 1.00 0.00 C ATOM 257 CG1 VAL A 82 -3.993 -3.208 -7.602 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.777 -1.049 -7.500 1.00 0.00 C ATOM 0 H VAL A 82 -2.299 -1.116 -4.672 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.921 -1.214 -5.882 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.352 -2.782 -6.326 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.363 -3.513 -8.438 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -4.283 -4.087 -7.026 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.886 -2.713 -7.983 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -2.179 -1.376 -8.350 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.651 -0.506 -7.859 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.179 -0.395 -6.866 1.00 0.00 H new ATOM 268 N TRP A 83 -5.840 -3.121 -4.623 1.00 0.00 N ATOM 269 CA TRP A 83 -6.422 -4.244 -3.951 1.00 0.00 C ATOM 270 C TRP A 83 -6.107 -5.469 -4.757 1.00 0.00 C ATOM 271 O TRP A 83 -6.457 -5.528 -5.919 1.00 0.00 O ATOM 272 CB TRP A 83 -7.932 -4.071 -3.878 1.00 0.00 C ATOM 273 CG TRP A 83 -8.621 -5.009 -2.954 1.00 0.00 C ATOM 274 CD1 TRP A 83 -8.074 -5.646 -1.895 1.00 0.00 C ATOM 275 CD2 TRP A 83 -10.000 -5.371 -2.972 1.00 0.00 C ATOM 276 NE1 TRP A 83 -9.018 -6.389 -1.254 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.214 -6.231 -1.886 1.00 0.00 C ATOM 278 CE3 TRP A 83 -11.073 -5.051 -3.795 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.455 -6.773 -1.599 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.307 -5.592 -3.513 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.487 -6.444 -2.421 1.00 0.00 C ATOM 0 H TRP A 83 -6.518 -2.465 -5.009 1.00 0.00 H new ATOM 0 HA TRP A 83 -6.025 -4.329 -2.939 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.152 -3.050 -3.568 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.347 -4.197 -4.878 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -7.038 -5.576 -1.600 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -8.855 -6.971 -0.432 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -10.941 -4.391 -4.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.598 -7.432 -0.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.149 -5.354 -4.146 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.468 -6.851 -2.225 1.00 0.00 H new ATOM 292 N SER A 84 -5.484 -6.434 -4.154 1.00 0.00 N ATOM 293 CA SER A 84 -5.089 -7.644 -4.837 1.00 0.00 C ATOM 294 C SER A 84 -6.286 -8.394 -5.414 1.00 0.00 C ATOM 295 O SER A 84 -6.196 -9.054 -6.451 1.00 0.00 O ATOM 296 CB SER A 84 -4.355 -8.534 -3.870 1.00 0.00 C ATOM 297 OG SER A 84 -3.103 -7.986 -3.503 1.00 0.00 O ATOM 0 H SER A 84 -5.230 -6.412 -3.166 1.00 0.00 H new ATOM 0 HA SER A 84 -4.444 -7.367 -5.671 1.00 0.00 H new ATOM 0 HB2 SER A 84 -4.963 -8.682 -2.978 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.205 -9.515 -4.320 1.00 0.00 H new ATOM 0 HG SER A 84 -3.244 -7.155 -3.004 1.00 0.00 H new ATOM 303 N GLU A 85 -7.400 -8.221 -4.781 1.00 0.00 N ATOM 304 CA GLU A 85 -8.592 -8.951 -5.137 1.00 0.00 C ATOM 305 C GLU A 85 -9.299 -8.363 -6.357 1.00 0.00 C ATOM 306 O GLU A 85 -9.749 -9.104 -7.222 1.00 0.00 O ATOM 307 CB GLU A 85 -9.537 -8.990 -3.964 1.00 0.00 C ATOM 308 CG GLU A 85 -8.920 -9.571 -2.697 1.00 0.00 C ATOM 309 CD GLU A 85 -8.452 -10.998 -2.863 1.00 0.00 C ATOM 310 OE1 GLU A 85 -7.294 -11.224 -3.267 1.00 0.00 O ATOM 311 OE2 GLU A 85 -9.231 -11.928 -2.599 1.00 0.00 O ATOM 0 H GLU A 85 -7.519 -7.573 -4.002 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.284 -9.962 -5.402 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.886 -7.978 -3.756 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.413 -9.580 -4.234 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.076 -8.951 -2.395 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -9.652 -9.527 -1.891 1.00 0.00 H new ATOM 318 N ASP A 86 -9.395 -7.049 -6.440 1.00 0.00 N ATOM 319 CA ASP A 86 -10.147 -6.448 -7.554 1.00 0.00 C ATOM 320 C ASP A 86 -9.242 -5.690 -8.498 1.00 0.00 C ATOM 321 O ASP A 86 -9.623 -5.355 -9.617 1.00 0.00 O ATOM 322 CB ASP A 86 -11.222 -5.536 -7.012 1.00 0.00 C ATOM 323 CG ASP A 86 -12.228 -5.094 -8.036 1.00 0.00 C ATOM 324 OD1 ASP A 86 -12.702 -5.931 -8.827 1.00 0.00 O ATOM 325 OD2 ASP A 86 -12.620 -3.927 -8.003 1.00 0.00 O ATOM 0 H ASP A 86 -8.983 -6.388 -5.782 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.608 -7.256 -8.123 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.744 -6.048 -6.204 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.750 -4.654 -6.578 1.00 0.00 H new ATOM 330 N GLY A 87 -8.042 -5.404 -8.048 1.00 0.00 N ATOM 331 CA GLY A 87 -7.078 -4.732 -8.914 1.00 0.00 C ATOM 332 C GLY A 87 -7.289 -3.228 -9.007 1.00 0.00 C ATOM 333 O GLY A 87 -6.612 -2.546 -9.766 1.00 0.00 O ATOM 0 H GLY A 87 -7.707 -5.617 -7.109 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -6.072 -4.927 -8.544 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -7.139 -5.162 -9.914 1.00 0.00 H new ATOM 337 N GLN A 88 -8.232 -2.716 -8.258 1.00 0.00 N ATOM 338 CA GLN A 88 -8.491 -1.281 -8.252 1.00 0.00 C ATOM 339 C GLN A 88 -7.655 -0.619 -7.190 1.00 0.00 C ATOM 340 O GLN A 88 -7.191 -1.287 -6.257 1.00 0.00 O ATOM 341 CB GLN A 88 -9.953 -0.986 -7.970 1.00 0.00 C ATOM 342 CG GLN A 88 -10.930 -1.555 -8.970 1.00 0.00 C ATOM 343 CD GLN A 88 -10.708 -1.031 -10.365 1.00 0.00 C ATOM 344 OE1 GLN A 88 -11.251 0.008 -10.743 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.950 -1.743 -11.142 1.00 0.00 N ATOM 0 H GLN A 88 -8.837 -3.261 -7.643 1.00 0.00 H new ATOM 0 HA GLN A 88 -8.235 -0.892 -9.238 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -10.201 -1.375 -6.982 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -10.087 0.095 -7.930 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.845 -2.642 -8.977 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.946 -1.317 -8.655 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -9.519 -2.598 -10.790 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -9.786 -1.448 -12.104 1.00 0.00 H new ATOM 354 N CYS A 89 -7.481 0.671 -7.300 1.00 0.00 N ATOM 355 CA CYS A 89 -6.725 1.397 -6.314 1.00 0.00 C ATOM 356 C CYS A 89 -7.663 1.985 -5.286 1.00 0.00 C ATOM 357 O CYS A 89 -8.708 2.557 -5.630 1.00 0.00 O ATOM 358 CB CYS A 89 -5.893 2.504 -6.956 1.00 0.00 C ATOM 359 SG CYS A 89 -4.644 1.916 -8.114 1.00 0.00 S ATOM 0 H CYS A 89 -7.852 1.240 -8.061 1.00 0.00 H new ATOM 0 HA CYS A 89 -6.040 0.702 -5.829 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -6.562 3.189 -7.478 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -5.401 3.076 -6.169 1.00 0.00 H new ATOM 0 HG CYS A 89 -3.995 2.930 -8.605 1.00 0.00 H new ATOM 365 N TYR A 90 -7.286 1.849 -4.051 1.00 0.00 N ATOM 366 CA TYR A 90 -8.052 2.327 -2.919 1.00 0.00 C ATOM 367 C TYR A 90 -7.122 3.004 -1.946 1.00 0.00 C ATOM 368 O TYR A 90 -5.916 2.759 -1.986 1.00 0.00 O ATOM 369 CB TYR A 90 -8.771 1.172 -2.226 1.00 0.00 C ATOM 370 CG TYR A 90 -9.836 0.504 -3.062 1.00 0.00 C ATOM 371 CD1 TYR A 90 -11.114 1.017 -3.110 1.00 0.00 C ATOM 372 CD2 TYR A 90 -9.560 -0.642 -3.795 1.00 0.00 C ATOM 373 CE1 TYR A 90 -12.096 0.414 -3.864 1.00 0.00 C ATOM 374 CE2 TYR A 90 -10.533 -1.254 -4.551 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.801 -0.721 -4.583 1.00 0.00 C ATOM 376 OH TYR A 90 -12.775 -1.315 -5.344 1.00 0.00 O ATOM 0 H TYR A 90 -6.414 1.391 -3.786 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.802 3.035 -3.272 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -8.033 0.424 -1.935 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.227 1.543 -1.308 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -11.350 1.908 -2.546 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -8.565 -1.060 -3.771 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -13.092 0.830 -3.891 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -10.303 -2.146 -5.115 1.00 0.00 H new ATOM 0 HH TYR A 90 -12.405 -2.105 -5.790 1.00 0.00 H new ATOM 386 N GLU A 91 -7.652 3.865 -1.108 1.00 0.00 N ATOM 387 CA GLU A 91 -6.828 4.580 -0.145 1.00 0.00 C ATOM 388 C GLU A 91 -6.443 3.637 0.986 1.00 0.00 C ATOM 389 O GLU A 91 -7.294 2.948 1.547 1.00 0.00 O ATOM 390 CB GLU A 91 -7.570 5.779 0.441 1.00 0.00 C ATOM 391 CG GLU A 91 -6.677 6.670 1.308 1.00 0.00 C ATOM 392 CD GLU A 91 -7.435 7.726 2.065 1.00 0.00 C ATOM 393 OE1 GLU A 91 -7.800 8.752 1.486 1.00 0.00 O ATOM 394 OE2 GLU A 91 -7.686 7.548 3.274 1.00 0.00 O ATOM 0 H GLU A 91 -8.646 4.091 -1.069 1.00 0.00 H new ATOM 0 HA GLU A 91 -5.939 4.942 -0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -7.987 6.374 -0.372 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.409 5.423 1.039 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.134 6.046 2.017 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -5.934 7.153 0.674 1.00 0.00 H new ATOM 401 N ALA A 92 -5.186 3.610 1.315 1.00 0.00 N ATOM 402 CA ALA A 92 -4.688 2.755 2.354 1.00 0.00 C ATOM 403 C ALA A 92 -3.620 3.457 3.151 1.00 0.00 C ATOM 404 O ALA A 92 -2.950 4.353 2.647 1.00 0.00 O ATOM 405 CB ALA A 92 -4.143 1.482 1.757 1.00 0.00 C ATOM 0 H ALA A 92 -4.471 4.184 0.868 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.510 2.507 3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.767 0.839 2.553 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -4.936 0.965 1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.331 1.721 1.070 1.00 0.00 H new ATOM 411 N GLU A 93 -3.479 3.077 4.382 1.00 0.00 N ATOM 412 CA GLU A 93 -2.475 3.635 5.238 1.00 0.00 C ATOM 413 C GLU A 93 -1.420 2.584 5.547 1.00 0.00 C ATOM 414 O GLU A 93 -1.750 1.434 5.806 1.00 0.00 O ATOM 415 CB GLU A 93 -3.098 4.176 6.519 1.00 0.00 C ATOM 416 CG GLU A 93 -2.087 4.774 7.467 1.00 0.00 C ATOM 417 CD GLU A 93 -2.706 5.354 8.696 1.00 0.00 C ATOM 418 OE1 GLU A 93 -2.981 4.602 9.636 1.00 0.00 O ATOM 419 OE2 GLU A 93 -2.906 6.575 8.763 1.00 0.00 O ATOM 0 H GLU A 93 -4.060 2.366 4.826 1.00 0.00 H new ATOM 0 HA GLU A 93 -1.997 4.469 4.725 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.839 4.934 6.263 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.629 3.370 7.026 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.371 4.005 7.757 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.527 5.552 6.948 1.00 0.00 H new ATOM 426 N ILE A 94 -0.176 2.975 5.451 1.00 0.00 N ATOM 427 CA ILE A 94 0.961 2.107 5.723 1.00 0.00 C ATOM 428 C ILE A 94 1.109 1.826 7.208 1.00 0.00 C ATOM 429 O ILE A 94 1.222 2.742 8.017 1.00 0.00 O ATOM 430 CB ILE A 94 2.246 2.754 5.188 1.00 0.00 C ATOM 431 CG1 ILE A 94 2.087 3.021 3.701 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.453 1.862 5.447 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.143 3.910 3.125 1.00 0.00 C ATOM 0 H ILE A 94 0.090 3.921 5.177 1.00 0.00 H new ATOM 0 HA ILE A 94 0.786 1.157 5.218 1.00 0.00 H new ATOM 0 HB ILE A 94 2.415 3.696 5.709 1.00 0.00 H new ATOM 0 HG12 ILE A 94 2.097 2.070 3.169 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.111 3.473 3.526 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.351 2.343 5.059 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.563 1.701 6.519 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.310 0.903 4.949 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.958 4.051 2.060 1.00 0.00 H new ATOM 0 HD12 ILE A 94 3.120 4.876 3.629 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.122 3.451 3.266 1.00 0.00 H new ATOM 445 N GLU A 95 1.136 0.567 7.528 1.00 0.00 N ATOM 446 CA GLU A 95 1.262 0.088 8.882 1.00 0.00 C ATOM 447 C GLU A 95 2.706 -0.234 9.186 1.00 0.00 C ATOM 448 O GLU A 95 3.211 0.063 10.259 1.00 0.00 O ATOM 449 CB GLU A 95 0.451 -1.184 9.018 1.00 0.00 C ATOM 450 CG GLU A 95 -0.998 -1.002 8.671 1.00 0.00 C ATOM 451 CD GLU A 95 -1.699 -0.113 9.647 1.00 0.00 C ATOM 452 OE1 GLU A 95 -2.110 -0.598 10.733 1.00 0.00 O ATOM 453 OE2 GLU A 95 -1.864 1.069 9.370 1.00 0.00 O ATOM 0 H GLU A 95 1.069 -0.181 6.838 1.00 0.00 H new ATOM 0 HA GLU A 95 0.908 0.854 9.571 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.879 -1.951 8.372 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.530 -1.549 10.042 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.081 -0.578 7.670 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.490 -1.974 8.647 1.00 0.00 H new ATOM 460 N GLU A 96 3.358 -0.847 8.234 1.00 0.00 N ATOM 461 CA GLU A 96 4.700 -1.295 8.381 1.00 0.00 C ATOM 462 C GLU A 96 5.354 -1.270 7.017 1.00 0.00 C ATOM 463 O GLU A 96 4.662 -1.384 6.010 1.00 0.00 O ATOM 464 CB GLU A 96 4.667 -2.726 8.926 1.00 0.00 C ATOM 465 CG GLU A 96 6.006 -3.403 9.010 1.00 0.00 C ATOM 466 CD GLU A 96 6.953 -2.729 9.980 1.00 0.00 C ATOM 467 OE1 GLU A 96 7.480 -1.639 9.662 1.00 0.00 O ATOM 468 OE2 GLU A 96 7.200 -3.288 11.072 1.00 0.00 O ATOM 0 H GLU A 96 2.955 -1.049 7.319 1.00 0.00 H new ATOM 0 HA GLU A 96 5.262 -0.659 9.065 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.221 -2.710 9.921 1.00 0.00 H new ATOM 0 HB3 GLU A 96 4.012 -3.325 8.293 1.00 0.00 H new ATOM 0 HG2 GLU A 96 5.863 -4.440 9.312 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.461 -3.419 8.020 1.00 0.00 H new ATOM 475 N ILE A 97 6.650 -1.092 6.981 1.00 0.00 N ATOM 476 CA ILE A 97 7.384 -1.105 5.743 1.00 0.00 C ATOM 477 C ILE A 97 8.493 -2.131 5.828 1.00 0.00 C ATOM 478 O ILE A 97 9.182 -2.242 6.848 1.00 0.00 O ATOM 479 CB ILE A 97 8.010 0.278 5.429 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.928 1.339 5.365 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.799 0.245 4.108 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.459 2.719 5.172 1.00 0.00 C ATOM 0 H ILE A 97 7.225 -0.934 7.809 1.00 0.00 H new ATOM 0 HA ILE A 97 6.684 -1.354 4.946 1.00 0.00 H new ATOM 0 HB ILE A 97 8.705 0.524 6.232 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.247 1.103 4.548 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.345 1.308 6.285 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.226 1.229 3.915 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.600 -0.490 4.181 1.00 0.00 H new ATOM 0 HG23 ILE A 97 8.130 -0.027 3.291 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.630 3.426 5.135 1.00 0.00 H new ATOM 0 HD12 ILE A 97 8.118 2.975 6.002 1.00 0.00 H new ATOM 0 HD13 ILE A 97 8.018 2.766 4.237 1.00 0.00 H new ATOM 494 N ASP A 98 8.644 -2.883 4.795 1.00 0.00 N ATOM 495 CA ASP A 98 9.710 -3.818 4.668 1.00 0.00 C ATOM 496 C ASP A 98 10.575 -3.296 3.559 1.00 0.00 C ATOM 497 O ASP A 98 10.295 -3.531 2.370 1.00 0.00 O ATOM 498 CB ASP A 98 9.185 -5.203 4.311 1.00 0.00 C ATOM 499 CG ASP A 98 10.257 -6.254 4.289 1.00 0.00 C ATOM 500 OD1 ASP A 98 11.024 -6.305 3.324 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.326 -7.074 5.236 1.00 0.00 O ATOM 0 H ASP A 98 8.014 -2.866 3.993 1.00 0.00 H new ATOM 0 HA ASP A 98 10.258 -3.919 5.605 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.418 -5.490 5.030 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.705 -5.162 3.333 1.00 0.00 H new ATOM 506 N GLU A 99 11.557 -2.508 3.928 1.00 0.00 N ATOM 507 CA GLU A 99 12.435 -1.861 2.973 1.00 0.00 C ATOM 508 C GLU A 99 13.271 -2.862 2.216 1.00 0.00 C ATOM 509 O GLU A 99 13.673 -2.608 1.098 1.00 0.00 O ATOM 510 CB GLU A 99 13.345 -0.841 3.651 1.00 0.00 C ATOM 511 CG GLU A 99 14.186 -1.417 4.784 1.00 0.00 C ATOM 512 CD GLU A 99 15.185 -0.441 5.343 1.00 0.00 C ATOM 513 OE1 GLU A 99 14.795 0.427 6.159 1.00 0.00 O ATOM 514 OE2 GLU A 99 16.387 -0.533 4.985 1.00 0.00 O ATOM 0 H GLU A 99 11.773 -2.295 4.902 1.00 0.00 H new ATOM 0 HA GLU A 99 11.792 -1.340 2.264 1.00 0.00 H new ATOM 0 HB2 GLU A 99 14.009 -0.408 2.903 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.734 -0.028 4.043 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.525 -1.748 5.585 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.714 -2.299 4.422 1.00 0.00 H new ATOM 521 N GLU A 100 13.494 -4.005 2.828 1.00 0.00 N ATOM 522 CA GLU A 100 14.336 -5.025 2.276 1.00 0.00 C ATOM 523 C GLU A 100 13.747 -5.577 0.985 1.00 0.00 C ATOM 524 O GLU A 100 14.454 -5.754 -0.011 1.00 0.00 O ATOM 525 CB GLU A 100 14.543 -6.132 3.299 1.00 0.00 C ATOM 526 CG GLU A 100 15.516 -7.194 2.864 1.00 0.00 C ATOM 527 CD GLU A 100 15.659 -8.280 3.881 1.00 0.00 C ATOM 528 OE1 GLU A 100 16.390 -8.085 4.885 1.00 0.00 O ATOM 529 OE2 GLU A 100 15.063 -9.358 3.690 1.00 0.00 O ATOM 0 H GLU A 100 13.088 -4.247 3.732 1.00 0.00 H new ATOM 0 HA GLU A 100 15.305 -4.588 2.034 1.00 0.00 H new ATOM 0 HB2 GLU A 100 14.896 -5.690 4.231 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.582 -6.600 3.512 1.00 0.00 H new ATOM 0 HG2 GLU A 100 15.183 -7.625 1.920 1.00 0.00 H new ATOM 0 HG3 GLU A 100 16.490 -6.739 2.681 1.00 0.00 H new ATOM 536 N ASN A 101 12.466 -5.827 0.995 1.00 0.00 N ATOM 537 CA ASN A 101 11.793 -6.360 -0.180 1.00 0.00 C ATOM 538 C ASN A 101 11.114 -5.264 -0.955 1.00 0.00 C ATOM 539 O ASN A 101 10.592 -5.501 -2.060 1.00 0.00 O ATOM 540 CB ASN A 101 10.762 -7.419 0.215 1.00 0.00 C ATOM 541 CG ASN A 101 11.384 -8.642 0.840 1.00 0.00 C ATOM 542 OD1 ASN A 101 11.694 -9.613 0.164 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.604 -8.590 2.121 1.00 0.00 N ATOM 0 H ASN A 101 11.858 -5.673 1.800 1.00 0.00 H new ATOM 0 HA ASN A 101 12.553 -6.821 -0.811 1.00 0.00 H new ATOM 0 HB2 ASN A 101 10.050 -6.982 0.915 1.00 0.00 H new ATOM 0 HB3 ASN A 101 10.198 -7.716 -0.669 1.00 0.00 H new ATOM 0 HD21 ASN A 101 12.049 -9.376 2.594 1.00 0.00 H new ATOM 0 HD22 ASN A 101 11.331 -7.763 2.652 1.00 0.00 H new ATOM 550 N GLY A 102 11.137 -4.060 -0.404 1.00 0.00 N ATOM 551 CA GLY A 102 10.436 -2.956 -1.014 1.00 0.00 C ATOM 552 C GLY A 102 8.938 -3.166 -0.929 1.00 0.00 C ATOM 553 O GLY A 102 8.202 -2.896 -1.872 1.00 0.00 O ATOM 0 H GLY A 102 11.631 -3.830 0.458 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.707 -2.025 -0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.737 -2.858 -2.057 1.00 0.00 H new ATOM 557 N THR A 103 8.490 -3.650 0.198 1.00 0.00 N ATOM 558 CA THR A 103 7.096 -3.953 0.400 1.00 0.00 C ATOM 559 C THR A 103 6.582 -3.241 1.627 1.00 0.00 C ATOM 560 O THR A 103 7.361 -2.864 2.480 1.00 0.00 O ATOM 561 CB THR A 103 6.877 -5.486 0.531 1.00 0.00 C ATOM 562 OG1 THR A 103 7.733 -6.026 1.558 1.00 0.00 O ATOM 563 CG2 THR A 103 7.198 -6.182 -0.770 1.00 0.00 C ATOM 0 H THR A 103 9.082 -3.846 1.005 1.00 0.00 H new ATOM 0 HA THR A 103 6.538 -3.604 -0.469 1.00 0.00 H new ATOM 0 HB THR A 103 5.831 -5.653 0.789 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.585 -6.992 1.633 1.00 0.00 H new ATOM 0 HG21 THR A 103 7.039 -7.254 -0.658 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.549 -5.799 -1.557 1.00 0.00 H new ATOM 0 HG23 THR A 103 8.239 -5.996 -1.035 1.00 0.00 H new ATOM 571 N ALA A 104 5.308 -3.007 1.692 1.00 0.00 N ATOM 572 CA ALA A 104 4.727 -2.402 2.863 1.00 0.00 C ATOM 573 C ALA A 104 3.384 -3.008 3.177 1.00 0.00 C ATOM 574 O ALA A 104 2.641 -3.419 2.276 1.00 0.00 O ATOM 575 CB ALA A 104 4.592 -0.905 2.688 1.00 0.00 C ATOM 0 H ALA A 104 4.644 -3.224 0.949 1.00 0.00 H new ATOM 0 HA ALA A 104 5.398 -2.596 3.700 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.151 -0.472 3.586 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.576 -0.468 2.520 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.951 -0.695 1.832 1.00 0.00 H new ATOM 581 N ALA A 105 3.095 -3.099 4.435 1.00 0.00 N ATOM 582 CA ALA A 105 1.824 -3.560 4.892 1.00 0.00 C ATOM 583 C ALA A 105 0.937 -2.372 5.045 1.00 0.00 C ATOM 584 O ALA A 105 1.293 -1.411 5.723 1.00 0.00 O ATOM 585 CB ALA A 105 1.958 -4.299 6.198 1.00 0.00 C ATOM 0 H ALA A 105 3.743 -2.852 5.183 1.00 0.00 H new ATOM 0 HA ALA A 105 1.398 -4.258 4.172 1.00 0.00 H new ATOM 0 HB1 ALA A 105 0.976 -4.640 6.525 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.615 -5.159 6.064 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.380 -3.634 6.951 1.00 0.00 H new ATOM 591 N ILE A 106 -0.183 -2.413 4.407 1.00 0.00 N ATOM 592 CA ILE A 106 -1.088 -1.297 4.392 1.00 0.00 C ATOM 593 C ILE A 106 -2.494 -1.713 4.793 1.00 0.00 C ATOM 594 O ILE A 106 -2.870 -2.876 4.653 1.00 0.00 O ATOM 595 CB ILE A 106 -1.085 -0.588 2.991 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.361 -1.564 1.844 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.201 0.168 2.742 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.816 -1.803 1.559 1.00 0.00 C ATOM 0 H ILE A 106 -0.505 -3.222 3.876 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.736 -0.579 5.133 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.902 0.133 3.017 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.885 -1.184 0.940 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.889 -2.519 2.076 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.160 0.643 1.762 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.329 0.931 3.510 1.00 0.00 H new ATOM 0 HG23 ILE A 106 1.042 -0.524 2.775 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.914 -2.507 0.732 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.297 -2.215 2.446 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.294 -0.861 1.292 1.00 0.00 H new ATOM 610 N THR A 107 -3.238 -0.777 5.301 1.00 0.00 N ATOM 611 CA THR A 107 -4.612 -0.985 5.674 1.00 0.00 C ATOM 612 C THR A 107 -5.512 -0.040 4.880 1.00 0.00 C ATOM 613 O THR A 107 -5.348 1.175 4.936 1.00 0.00 O ATOM 614 CB THR A 107 -4.807 -0.774 7.193 1.00 0.00 C ATOM 615 OG1 THR A 107 -3.973 -1.702 7.893 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.258 -0.995 7.611 1.00 0.00 C ATOM 0 H THR A 107 -2.904 0.172 5.473 1.00 0.00 H new ATOM 0 HA THR A 107 -4.886 -2.014 5.441 1.00 0.00 H new ATOM 0 HB THR A 107 -4.540 0.254 7.436 1.00 0.00 H new ATOM 0 HG1 THR A 107 -4.085 -1.579 8.859 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.355 -0.838 8.685 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.900 -0.291 7.082 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.556 -2.014 7.365 1.00 0.00 H new ATOM 624 N PHE A 108 -6.420 -0.613 4.124 1.00 0.00 N ATOM 625 CA PHE A 108 -7.356 0.126 3.317 1.00 0.00 C ATOM 626 C PHE A 108 -8.315 0.893 4.194 1.00 0.00 C ATOM 627 O PHE A 108 -9.011 0.310 5.040 1.00 0.00 O ATOM 628 CB PHE A 108 -8.113 -0.810 2.386 1.00 0.00 C ATOM 629 CG PHE A 108 -7.233 -1.471 1.367 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.876 -0.792 0.218 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.760 -2.762 1.554 1.00 0.00 C ATOM 632 CE1 PHE A 108 -6.071 -1.379 -0.731 1.00 0.00 C ATOM 633 CE2 PHE A 108 -5.952 -3.353 0.606 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.609 -2.661 -0.539 1.00 0.00 C ATOM 0 H PHE A 108 -6.529 -1.625 4.053 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.801 0.839 2.708 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.610 -1.577 2.979 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.893 -0.248 1.873 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.234 0.215 0.062 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -7.026 -3.307 2.447 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.802 -0.835 -1.624 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.587 -4.358 0.759 1.00 0.00 H new ATOM 0 HZ PHE A 108 -4.979 -3.126 -1.283 1.00 0.00 H new ATOM 644 N ALA A 109 -8.347 2.176 3.987 1.00 0.00 N ATOM 645 CA ALA A 109 -9.154 3.077 4.769 1.00 0.00 C ATOM 646 C ALA A 109 -10.624 2.830 4.503 1.00 0.00 C ATOM 647 O ALA A 109 -11.026 2.566 3.360 1.00 0.00 O ATOM 648 CB ALA A 109 -8.784 4.514 4.448 1.00 0.00 C ATOM 0 H ALA A 109 -7.804 2.638 3.257 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.964 2.897 5.827 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -9.398 5.190 5.043 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.732 4.680 4.681 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -8.955 4.706 3.389 1.00 0.00 H new ATOM 654 N GLY A 110 -11.412 2.844 5.547 1.00 0.00 N ATOM 655 CA GLY A 110 -12.828 2.632 5.407 1.00 0.00 C ATOM 656 C GLY A 110 -13.192 1.172 5.521 1.00 0.00 C ATOM 657 O GLY A 110 -14.082 0.807 6.281 1.00 0.00 O ATOM 0 H GLY A 110 -11.096 3.000 6.504 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -13.357 3.199 6.173 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -13.159 3.014 4.441 1.00 0.00 H new ATOM 661 N TYR A 111 -12.495 0.331 4.778 1.00 0.00 N ATOM 662 CA TYR A 111 -12.763 -1.103 4.795 1.00 0.00 C ATOM 663 C TYR A 111 -12.090 -1.762 5.972 1.00 0.00 C ATOM 664 O TYR A 111 -12.602 -2.728 6.527 1.00 0.00 O ATOM 665 CB TYR A 111 -12.282 -1.767 3.517 1.00 0.00 C ATOM 666 CG TYR A 111 -12.780 -1.111 2.279 1.00 0.00 C ATOM 667 CD1 TYR A 111 -14.027 -1.408 1.772 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.994 -0.191 1.608 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.488 -0.810 0.626 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.438 0.416 0.464 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.691 0.104 -0.029 1.00 0.00 C ATOM 672 OH TYR A 111 -14.149 0.709 -1.183 1.00 0.00 O ATOM 0 H TYR A 111 -11.739 0.612 4.154 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.843 -1.227 4.878 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.192 -1.766 3.505 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.599 -2.810 3.518 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.652 -2.124 2.285 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -11.015 0.052 1.993 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.467 -1.054 0.241 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.814 1.133 -0.049 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.483 0.603 -1.894 1.00 0.00 H new ATOM 682 N GLY A 112 -10.919 -1.274 6.319 1.00 0.00 N ATOM 683 CA GLY A 112 -10.193 -1.810 7.443 1.00 0.00 C ATOM 684 C GLY A 112 -9.417 -3.061 7.088 1.00 0.00 C ATOM 685 O GLY A 112 -8.891 -3.744 7.968 1.00 0.00 O ATOM 0 H GLY A 112 -10.451 -0.506 5.837 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.505 -1.054 7.821 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.892 -2.036 8.249 1.00 0.00 H new ATOM 689 N ASN A 113 -9.342 -3.368 5.814 1.00 0.00 N ATOM 690 CA ASN A 113 -8.607 -4.539 5.358 1.00 0.00 C ATOM 691 C ASN A 113 -7.151 -4.231 5.278 1.00 0.00 C ATOM 692 O ASN A 113 -6.775 -3.098 5.035 1.00 0.00 O ATOM 693 CB ASN A 113 -9.058 -5.019 3.996 1.00 0.00 C ATOM 694 CG ASN A 113 -10.408 -5.683 3.960 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.329 -5.357 4.714 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.530 -6.609 3.072 1.00 0.00 N ATOM 0 H ASN A 113 -9.780 -2.826 5.069 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.804 -5.326 6.085 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -9.073 -4.167 3.316 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.317 -5.720 3.613 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.415 -7.106 2.971 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.741 -6.845 2.470 1.00 0.00 H new ATOM 703 N ALA A 114 -6.338 -5.218 5.426 1.00 0.00 N ATOM 704 CA ALA A 114 -4.913 -5.015 5.433 1.00 0.00 C ATOM 705 C ALA A 114 -4.215 -6.071 4.624 1.00 0.00 C ATOM 706 O ALA A 114 -4.575 -7.247 4.683 1.00 0.00 O ATOM 707 CB ALA A 114 -4.386 -5.004 6.856 1.00 0.00 C ATOM 0 H ALA A 114 -6.630 -6.188 5.546 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.707 -4.047 4.977 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.307 -4.850 6.843 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.862 -4.197 7.414 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.610 -5.957 7.334 1.00 0.00 H new ATOM 713 N GLU A 115 -3.229 -5.664 3.870 1.00 0.00 N ATOM 714 CA GLU A 115 -2.461 -6.579 3.071 1.00 0.00 C ATOM 715 C GLU A 115 -1.056 -6.039 2.875 1.00 0.00 C ATOM 716 O GLU A 115 -0.812 -4.842 3.083 1.00 0.00 O ATOM 717 CB GLU A 115 -3.139 -6.846 1.722 1.00 0.00 C ATOM 718 CG GLU A 115 -3.262 -5.659 0.800 1.00 0.00 C ATOM 719 CD GLU A 115 -3.861 -6.081 -0.534 1.00 0.00 C ATOM 720 OE1 GLU A 115 -5.094 -6.266 -0.629 1.00 0.00 O ATOM 721 OE2 GLU A 115 -3.090 -6.296 -1.493 1.00 0.00 O ATOM 0 H GLU A 115 -2.936 -4.690 3.793 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.402 -7.531 3.598 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.581 -7.627 1.205 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -4.138 -7.240 1.911 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.888 -4.896 1.262 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.281 -5.212 0.640 1.00 0.00 H new ATOM 728 N VAL A 116 -0.139 -6.906 2.510 1.00 0.00 N ATOM 729 CA VAL A 116 1.224 -6.505 2.240 1.00 0.00 C ATOM 730 C VAL A 116 1.380 -6.351 0.745 1.00 0.00 C ATOM 731 O VAL A 116 1.135 -7.290 -0.013 1.00 0.00 O ATOM 732 CB VAL A 116 2.257 -7.530 2.770 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.680 -7.028 2.553 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.016 -7.829 4.238 1.00 0.00 C ATOM 0 H VAL A 116 -0.315 -7.904 2.392 1.00 0.00 H new ATOM 0 HA VAL A 116 1.417 -5.565 2.757 1.00 0.00 H new ATOM 0 HB VAL A 116 2.132 -8.455 2.207 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.388 -7.765 2.933 1.00 0.00 H new ATOM 0 HG12 VAL A 116 3.853 -6.874 1.488 1.00 0.00 H new ATOM 0 HG13 VAL A 116 3.818 -6.085 3.083 1.00 0.00 H new ATOM 0 HG21 VAL A 116 2.754 -8.551 4.588 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.106 -6.909 4.816 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.015 -8.242 4.366 1.00 0.00 H new ATOM 744 N THR A 117 1.761 -5.198 0.334 1.00 0.00 N ATOM 745 CA THR A 117 1.849 -4.875 -1.053 1.00 0.00 C ATOM 746 C THR A 117 3.159 -4.126 -1.322 1.00 0.00 C ATOM 747 O THR A 117 3.642 -3.380 -0.463 1.00 0.00 O ATOM 748 CB THR A 117 0.602 -4.054 -1.504 1.00 0.00 C ATOM 749 OG1 THR A 117 0.591 -3.866 -2.920 1.00 0.00 O ATOM 750 CG2 THR A 117 0.552 -2.710 -0.819 1.00 0.00 C ATOM 0 H THR A 117 2.026 -4.435 0.957 1.00 0.00 H new ATOM 0 HA THR A 117 1.857 -5.792 -1.643 1.00 0.00 H new ATOM 0 HB THR A 117 -0.278 -4.629 -1.216 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.202 -3.350 -3.175 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.329 -2.163 -1.155 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.500 -2.853 0.260 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.449 -2.142 -1.067 1.00 0.00 H new ATOM 758 N PRO A 118 3.810 -4.397 -2.454 1.00 0.00 N ATOM 759 CA PRO A 118 5.051 -3.750 -2.807 1.00 0.00 C ATOM 760 C PRO A 118 4.862 -2.251 -2.972 1.00 0.00 C ATOM 761 O PRO A 118 3.798 -1.787 -3.403 1.00 0.00 O ATOM 762 CB PRO A 118 5.435 -4.389 -4.139 1.00 0.00 C ATOM 763 CG PRO A 118 4.169 -4.897 -4.688 1.00 0.00 C ATOM 764 CD PRO A 118 3.348 -5.299 -3.506 1.00 0.00 C ATOM 0 HA PRO A 118 5.815 -3.874 -2.039 1.00 0.00 H new ATOM 0 HB2 PRO A 118 5.894 -3.662 -4.809 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.157 -5.193 -3.999 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.662 -4.131 -5.275 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.342 -5.745 -5.351 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.282 -5.181 -3.698 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.510 -6.344 -3.240 1.00 0.00 H new ATOM 772 N LEU A 119 5.882 -1.508 -2.632 1.00 0.00 N ATOM 773 CA LEU A 119 5.889 -0.045 -2.726 1.00 0.00 C ATOM 774 C LEU A 119 5.561 0.433 -4.136 1.00 0.00 C ATOM 775 O LEU A 119 5.083 1.544 -4.316 1.00 0.00 O ATOM 776 CB LEU A 119 7.229 0.528 -2.290 1.00 0.00 C ATOM 777 CG LEU A 119 7.729 0.093 -0.919 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.029 0.775 -0.593 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.702 0.356 0.157 1.00 0.00 C ATOM 0 H LEU A 119 6.755 -1.896 -2.273 1.00 0.00 H new ATOM 0 HA LEU A 119 5.113 0.316 -2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 119 7.978 0.252 -3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.157 1.616 -2.300 1.00 0.00 H new ATOM 0 HG LEU A 119 7.898 -0.983 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.372 0.453 0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.776 0.512 -1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 119 8.883 1.855 -0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.094 0.033 1.121 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.480 1.422 0.195 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.790 -0.197 -0.068 1.00 0.00 H new ATOM 791 N LEU A 120 5.843 -0.404 -5.129 1.00 0.00 N ATOM 792 CA LEU A 120 5.529 -0.097 -6.523 1.00 0.00 C ATOM 793 C LEU A 120 4.003 0.017 -6.721 1.00 0.00 C ATOM 794 O LEU A 120 3.513 0.787 -7.555 1.00 0.00 O ATOM 795 CB LEU A 120 6.171 -1.153 -7.475 1.00 0.00 C ATOM 796 CG LEU A 120 5.556 -2.570 -7.530 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.408 -2.621 -8.515 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.607 -3.617 -7.868 1.00 0.00 C ATOM 0 H LEU A 120 6.293 -1.309 -4.993 1.00 0.00 H new ATOM 0 HA LEU A 120 5.961 0.871 -6.779 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.151 -0.744 -8.485 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.219 -1.258 -7.195 1.00 0.00 H new ATOM 0 HG LEU A 120 5.165 -2.801 -6.539 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.991 -3.628 -8.536 1.00 0.00 H new ATOM 0 HD12 LEU A 120 3.635 -1.915 -8.210 1.00 0.00 H new ATOM 0 HD13 LEU A 120 4.769 -2.357 -9.509 1.00 0.00 H new ATOM 0 HD21 LEU A 120 6.142 -4.602 -7.899 1.00 0.00 H new ATOM 0 HD22 LEU A 120 7.045 -3.392 -8.840 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.388 -3.608 -7.107 1.00 0.00 H new ATOM 810 N ASN A 121 3.262 -0.708 -5.901 1.00 0.00 N ATOM 811 CA ASN A 121 1.813 -0.727 -5.988 1.00 0.00 C ATOM 812 C ASN A 121 1.228 0.406 -5.229 1.00 0.00 C ATOM 813 O ASN A 121 0.079 0.778 -5.442 1.00 0.00 O ATOM 814 CB ASN A 121 1.229 -2.059 -5.513 1.00 0.00 C ATOM 815 CG ASN A 121 1.277 -3.122 -6.575 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.194 -2.837 -7.765 1.00 0.00 O ATOM 817 ND2 ASN A 121 1.392 -4.339 -6.175 1.00 0.00 N ATOM 0 H ASN A 121 3.645 -1.296 -5.161 1.00 0.00 H new ATOM 0 HA ASN A 121 1.548 -0.615 -7.039 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.779 -2.401 -4.637 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.195 -1.908 -5.201 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.416 -5.099 -6.855 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.459 -4.544 -5.178 1.00 0.00 H new ATOM 824 N LEU A 122 2.019 0.973 -4.360 1.00 0.00 N ATOM 825 CA LEU A 122 1.581 2.102 -3.609 1.00 0.00 C ATOM 826 C LEU A 122 1.763 3.350 -4.432 1.00 0.00 C ATOM 827 O LEU A 122 2.852 3.638 -4.941 1.00 0.00 O ATOM 828 CB LEU A 122 2.364 2.220 -2.305 1.00 0.00 C ATOM 829 CG LEU A 122 2.273 1.032 -1.362 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.059 1.291 -0.104 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.838 0.730 -1.024 1.00 0.00 C ATOM 0 H LEU A 122 2.971 0.666 -4.159 1.00 0.00 H new ATOM 0 HA LEU A 122 0.527 1.975 -3.364 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.413 2.385 -2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 122 2.016 3.107 -1.775 1.00 0.00 H new ATOM 0 HG LEU A 122 2.700 0.166 -1.867 1.00 0.00 H new ATOM 0 HD11 LEU A 122 2.981 0.428 0.558 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.106 1.461 -0.357 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.660 2.172 0.399 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.795 -0.124 -0.348 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.387 1.598 -0.542 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.290 0.497 -1.937 1.00 0.00 H new ATOM 843 N LYS A 123 0.714 4.062 -4.566 1.00 0.00 N ATOM 844 CA LYS A 123 0.689 5.296 -5.274 1.00 0.00 C ATOM 845 C LYS A 123 0.396 6.394 -4.293 1.00 0.00 C ATOM 846 O LYS A 123 -0.183 6.128 -3.238 1.00 0.00 O ATOM 847 CB LYS A 123 -0.410 5.246 -6.331 1.00 0.00 C ATOM 848 CG LYS A 123 -0.263 4.112 -7.316 1.00 0.00 C ATOM 849 CD LYS A 123 1.045 4.216 -8.084 1.00 0.00 C ATOM 850 CE LYS A 123 1.134 3.198 -9.200 1.00 0.00 C ATOM 851 NZ LYS A 123 1.099 1.796 -8.730 1.00 0.00 N ATOM 0 H LYS A 123 -0.190 3.799 -4.174 1.00 0.00 H new ATOM 0 HA LYS A 123 1.647 5.476 -5.763 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.375 5.158 -5.833 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.418 6.189 -6.877 1.00 0.00 H new ATOM 0 HG2 LYS A 123 -0.302 3.160 -6.787 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -1.100 4.123 -8.015 1.00 0.00 H new ATOM 0 HD2 LYS A 123 1.141 5.219 -8.500 1.00 0.00 H new ATOM 0 HD3 LYS A 123 1.880 4.074 -7.398 1.00 0.00 H new ATOM 0 HE2 LYS A 123 0.309 3.360 -9.894 1.00 0.00 H new ATOM 0 HE3 LYS A 123 2.056 3.362 -9.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 1.044 1.157 -9.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 1.962 1.590 -8.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 0.266 1.654 -8.123 1.00 0.00 H new ATOM 865 N PRO A 124 0.805 7.625 -4.573 1.00 0.00 N ATOM 866 CA PRO A 124 0.464 8.747 -3.724 1.00 0.00 C ATOM 867 C PRO A 124 -1.031 9.016 -3.793 1.00 0.00 C ATOM 868 O PRO A 124 -1.710 8.623 -4.773 1.00 0.00 O ATOM 869 CB PRO A 124 1.256 9.918 -4.323 1.00 0.00 C ATOM 870 CG PRO A 124 1.514 9.521 -5.732 1.00 0.00 C ATOM 871 CD PRO A 124 1.638 8.027 -5.725 1.00 0.00 C ATOM 0 HA PRO A 124 0.702 8.578 -2.674 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.688 10.847 -4.271 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.188 10.083 -3.782 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.701 9.842 -6.383 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.425 9.986 -6.108 1.00 0.00 H new ATOM 0 HD2 PRO A 124 1.277 7.589 -6.655 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.674 7.709 -5.604 1.00 0.00 H new ATOM 879 N VAL A 125 -1.560 9.623 -2.764 1.00 0.00 N ATOM 880 CA VAL A 125 -2.946 9.974 -2.749 1.00 0.00 C ATOM 881 C VAL A 125 -3.149 11.157 -3.659 1.00 0.00 C ATOM 882 O VAL A 125 -2.866 12.300 -3.302 1.00 0.00 O ATOM 883 CB VAL A 125 -3.481 10.270 -1.325 1.00 0.00 C ATOM 884 CG1 VAL A 125 -4.935 10.722 -1.373 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.370 9.035 -0.455 1.00 0.00 C ATOM 0 H VAL A 125 -1.045 9.884 -1.923 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.519 9.118 -3.105 1.00 0.00 H new ATOM 0 HB VAL A 125 -2.876 11.071 -0.900 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.287 10.923 -0.361 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -5.014 11.629 -1.972 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.545 9.937 -1.820 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.749 9.257 0.542 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -3.955 8.227 -0.894 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.326 8.731 -0.386 1.00 0.00 H new ATOM 895 N GLU A 126 -3.527 10.852 -4.853 1.00 0.00 N ATOM 896 CA GLU A 126 -3.771 11.822 -5.852 1.00 0.00 C ATOM 897 C GLU A 126 -5.188 12.285 -5.722 1.00 0.00 C ATOM 898 O GLU A 126 -6.126 11.498 -5.857 1.00 0.00 O ATOM 899 CB GLU A 126 -3.526 11.205 -7.215 1.00 0.00 C ATOM 900 CG GLU A 126 -2.084 10.782 -7.444 1.00 0.00 C ATOM 901 CD GLU A 126 -1.150 11.951 -7.549 1.00 0.00 C ATOM 902 OE1 GLU A 126 -0.980 12.471 -8.671 1.00 0.00 O ATOM 903 OE2 GLU A 126 -0.565 12.385 -6.533 1.00 0.00 O ATOM 0 H GLU A 126 -3.678 9.893 -5.165 1.00 0.00 H new ATOM 0 HA GLU A 126 -3.103 12.676 -5.737 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -4.173 10.336 -7.332 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -3.812 11.922 -7.985 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -1.764 10.138 -6.625 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -2.023 10.190 -8.357 1.00 0.00 H new ATOM 910 N GLU A 127 -5.348 13.528 -5.398 1.00 0.00 N ATOM 911 CA GLU A 127 -6.662 14.096 -5.234 1.00 0.00 C ATOM 912 C GLU A 127 -7.103 14.813 -6.500 1.00 0.00 C ATOM 913 O GLU A 127 -8.093 15.556 -6.511 1.00 0.00 O ATOM 914 CB GLU A 127 -6.698 15.007 -4.011 1.00 0.00 C ATOM 915 CG GLU A 127 -6.423 14.261 -2.708 1.00 0.00 C ATOM 916 CD GLU A 127 -6.488 15.147 -1.499 1.00 0.00 C ATOM 917 OE1 GLU A 127 -7.612 15.464 -1.038 1.00 0.00 O ATOM 918 OE2 GLU A 127 -5.427 15.540 -0.976 1.00 0.00 O ATOM 0 H GLU A 127 -4.581 14.181 -5.239 1.00 0.00 H new ATOM 0 HA GLU A 127 -7.376 13.291 -5.061 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -5.960 15.800 -4.133 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -7.675 15.487 -3.950 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -7.147 13.453 -2.599 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -5.437 13.800 -2.761 1.00 0.00 H new ATOM 925 N GLY A 128 -6.386 14.558 -7.563 1.00 0.00 N ATOM 926 CA GLY A 128 -6.694 15.137 -8.833 1.00 0.00 C ATOM 927 C GLY A 128 -7.758 14.342 -9.538 1.00 0.00 C ATOM 928 O GLY A 128 -8.557 14.925 -10.302 1.00 0.00 O ATOM 929 OXT GLY A 128 -7.831 13.113 -9.330 1.00 0.00 O ATOM 0 H GLY A 128 -5.573 13.942 -7.567 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -7.031 16.165 -8.697 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -5.795 15.175 -9.448 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.708 -2.223 -0.901 1.00 0.00 C HETATM 935 C2 DA2 A1129 -10.086 -3.811 0.993 1.00 0.00 C HETATM 936 N DA2 A1129 -14.541 -6.680 4.203 1.00 0.00 N HETATM 937 CA DA2 A1129 -14.745 -6.767 2.766 1.00 0.00 C HETATM 938 CB DA2 A1129 -14.258 -5.506 2.056 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.483 -5.556 0.553 1.00 0.00 C HETATM 940 CD DA2 A1129 -14.022 -4.300 -0.134 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.617 -4.029 0.148 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.835 -3.237 -0.539 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.263 -2.595 -1.586 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.598 -3.091 -0.164 1.00 0.00 N HETATM 945 C DA2 A1129 -13.989 -7.954 2.260 1.00 0.00 C HETATM 946 O DA2 A1129 -14.604 -8.876 1.686 1.00 0.00 O HETATM 947 OXT DA2 A1129 -12.772 -8.000 2.476 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.102 -3.159 -2.421 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -13.952 -6.412 0.136 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.543 -5.710 0.351 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.167 -4.397 -1.210 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.631 -3.458 0.196 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -14.775 -4.639 2.468 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -13.195 -5.369 2.256 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.266 -4.460 0.684 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.725 -3.098 1.734 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.883 -4.415 1.428 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.331 -1.443 -0.240 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.872 -2.805 -1.290 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.249 -1.766 -1.730 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.207 -4.500 0.954 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -14.821 -7.454 4.806 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -14.118 -5.845 4.608 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.811 -6.869 2.562 1.00 0.00 H new