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= -0.471 USER MOD Set 1.2: A 121 ASN : amide:sc= -1.86! C(o=-2.3!,f=-2.5!) USER MOD Set 2.1: A 80 MET CE :methyl 152:sc= -0.212 (180deg=-0.839) USER MOD Set 2.2: A 89 CYS SG : rot 180:sc= 0.0528 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN :FLIP amide:sc= -0.0226 F(o=-1.1,f=-0.023) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS :FLIP no HD1:sc= -0.0659 F(o=-0.82,f=-0.066) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 1.27 (180deg=1.27) USER MOD Single : A 79 CYS SG : rot -17:sc= -0.503 USER MOD Single : A 84 SER OG : rot 90:sc= 1.18 USER MOD Single : A 88 GLN : amide:sc= -0.0799 X(o=-0.08,f=-0.027) USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 ASN : amide:sc= 1.25 K(o=1.2,f=-0.13) USER MOD Single : A 103 THR OG1 : rot 180:sc= -0.0269 USER MOD Single : A 107 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 111 TYR OH : rot -134:sc= 0.184 USER MOD Single : A 113 ASN : amide:sc= 1.19 K(o=1.2,f=-4.5!) USER MOD Single : A 123 LYS NZ :NH3+ -111:sc= 0.875 (180deg=0.563) USER MOD Single : A1129 DA2 NH2 :NH3+ -97:sc= -0.568 (180deg=-4.68!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 18.167 -3.954 -0.012 1.00 0.00 N ATOM 2 CA ALA A 65 19.307 -4.683 -0.579 1.00 0.00 C ATOM 3 C ALA A 65 18.828 -5.749 -1.556 1.00 0.00 C ATOM 4 O ALA A 65 19.399 -5.922 -2.617 1.00 0.00 O ATOM 5 CB ALA A 65 20.147 -5.299 0.522 1.00 0.00 C ATOM 0 HA ALA A 65 19.930 -3.976 -1.126 1.00 0.00 H new ATOM 0 HB1 ALA A 65 20.987 -5.835 0.082 1.00 0.00 H new ATOM 0 HB2 ALA A 65 20.522 -4.512 1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 65 19.537 -5.993 1.100 1.00 0.00 H new ATOM 13 N SER A 66 17.784 -6.477 -1.184 1.00 0.00 N ATOM 14 CA SER A 66 17.191 -7.458 -2.057 1.00 0.00 C ATOM 15 C SER A 66 16.398 -6.725 -3.135 1.00 0.00 C ATOM 16 O SER A 66 16.390 -7.096 -4.315 1.00 0.00 O ATOM 17 CB SER A 66 16.286 -8.374 -1.231 1.00 0.00 C ATOM 18 OG SER A 66 17.016 -8.943 -0.136 1.00 0.00 O ATOM 0 H SER A 66 17.333 -6.399 -0.273 1.00 0.00 H new ATOM 0 HA SER A 66 17.954 -8.071 -2.536 1.00 0.00 H new ATOM 0 HB2 SER A 66 15.434 -7.809 -0.854 1.00 0.00 H new ATOM 0 HB3 SER A 66 15.888 -9.168 -1.863 1.00 0.00 H new ATOM 0 HG SER A 66 16.424 -9.525 0.384 1.00 0.00 H new ATOM 24 N THR A 67 15.734 -5.692 -2.713 1.00 0.00 N ATOM 25 CA THR A 67 15.022 -4.821 -3.571 1.00 0.00 C ATOM 26 C THR A 67 15.279 -3.396 -3.068 1.00 0.00 C ATOM 27 O THR A 67 15.549 -3.202 -1.866 1.00 0.00 O ATOM 28 CB THR A 67 13.512 -5.169 -3.524 1.00 0.00 C ATOM 29 OG1 THR A 67 13.342 -6.568 -3.864 1.00 0.00 O ATOM 30 CG2 THR A 67 12.704 -4.322 -4.503 1.00 0.00 C ATOM 0 H THR A 67 15.677 -5.432 -1.728 1.00 0.00 H new ATOM 0 HA THR A 67 15.347 -4.917 -4.607 1.00 0.00 H new ATOM 0 HB THR A 67 13.149 -4.963 -2.517 1.00 0.00 H new ATOM 0 HG1 THR A 67 12.390 -6.798 -3.835 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.651 -4.597 -4.439 1.00 0.00 H new ATOM 0 HG22 THR A 67 12.820 -3.267 -4.253 1.00 0.00 H new ATOM 0 HG23 THR A 67 13.063 -4.496 -5.517 1.00 0.00 H new ATOM 38 N GLN A 68 15.294 -2.450 -3.962 1.00 0.00 N ATOM 39 CA GLN A 68 15.481 -1.073 -3.614 1.00 0.00 C ATOM 40 C GLN A 68 14.135 -0.372 -3.744 1.00 0.00 C ATOM 41 O GLN A 68 13.419 -0.607 -4.724 1.00 0.00 O ATOM 42 CB GLN A 68 16.491 -0.440 -4.565 1.00 0.00 C ATOM 43 CG GLN A 68 16.858 0.996 -4.227 1.00 0.00 C ATOM 44 CD GLN A 68 17.813 1.609 -5.227 1.00 0.00 C ATOM 45 OE1 GLN A 68 17.723 1.202 -6.459 1.00 0.00 O flip ATOM 46 NE2 GLN A 68 18.634 2.458 -4.879 1.00 0.00 N flip ATOM 0 H GLN A 68 15.176 -2.615 -4.962 1.00 0.00 H new ATOM 0 HA GLN A 68 15.858 -0.981 -2.595 1.00 0.00 H new ATOM 0 HB2 GLN A 68 17.399 -1.044 -4.566 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.087 -0.470 -5.577 1.00 0.00 H new ATOM 0 HG2 GLN A 68 15.950 1.597 -4.183 1.00 0.00 H new ATOM 0 HG3 GLN A 68 17.309 1.027 -3.235 1.00 0.00 H new ATOM 0 HE21 GLN A 68 18.678 2.755 -3.904 1.00 0.00 H new ATOM 0 HE22 GLN A 68 19.270 2.864 -5.565 1.00 0.00 H new ATOM 55 N PRO A 69 13.729 0.437 -2.748 1.00 0.00 N ATOM 56 CA PRO A 69 12.462 1.180 -2.797 1.00 0.00 C ATOM 57 C PRO A 69 12.371 2.108 -4.011 1.00 0.00 C ATOM 58 O PRO A 69 13.308 2.856 -4.326 1.00 0.00 O ATOM 59 CB PRO A 69 12.487 2.004 -1.512 1.00 0.00 C ATOM 60 CG PRO A 69 13.343 1.215 -0.605 1.00 0.00 C ATOM 61 CD PRO A 69 14.435 0.670 -1.474 1.00 0.00 C ATOM 0 HA PRO A 69 11.606 0.511 -2.883 1.00 0.00 H new ATOM 0 HB2 PRO A 69 12.896 3.000 -1.683 1.00 0.00 H new ATOM 0 HB3 PRO A 69 11.486 2.137 -1.102 1.00 0.00 H new ATOM 0 HG2 PRO A 69 13.748 1.836 0.194 1.00 0.00 H new ATOM 0 HG3 PRO A 69 12.779 0.412 -0.130 1.00 0.00 H new ATOM 0 HD2 PRO A 69 15.257 1.377 -1.587 1.00 0.00 H new ATOM 0 HD3 PRO A 69 14.858 -0.249 -1.069 1.00 0.00 H new ATOM 69 N THR A 70 11.240 2.057 -4.661 1.00 0.00 N ATOM 70 CA THR A 70 10.982 2.858 -5.839 1.00 0.00 C ATOM 71 C THR A 70 10.385 4.220 -5.440 1.00 0.00 C ATOM 72 O THR A 70 10.427 5.186 -6.204 1.00 0.00 O ATOM 73 CB THR A 70 10.024 2.091 -6.824 1.00 0.00 C ATOM 74 OG1 THR A 70 9.830 2.823 -8.049 1.00 0.00 O ATOM 75 CG2 THR A 70 8.667 1.824 -6.178 1.00 0.00 C ATOM 0 H THR A 70 10.462 1.455 -4.390 1.00 0.00 H new ATOM 0 HA THR A 70 11.926 3.038 -6.354 1.00 0.00 H new ATOM 0 HB THR A 70 10.505 1.140 -7.054 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.232 2.319 -8.640 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.027 1.293 -6.882 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.803 1.217 -5.283 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.201 2.771 -5.907 1.00 0.00 H new ATOM 83 N HIS A 71 9.863 4.284 -4.240 1.00 0.00 N ATOM 84 CA HIS A 71 9.223 5.468 -3.731 1.00 0.00 C ATOM 85 C HIS A 71 9.611 5.572 -2.265 1.00 0.00 C ATOM 86 O HIS A 71 9.863 4.541 -1.630 1.00 0.00 O ATOM 87 CB HIS A 71 7.693 5.305 -3.891 1.00 0.00 C ATOM 88 CG HIS A 71 6.847 6.528 -3.617 1.00 0.00 C ATOM 89 ND1 HIS A 71 6.743 7.307 -2.515 1.00 0.00 N flip ATOM 90 CD2 HIS A 71 5.924 7.015 -4.500 1.00 0.00 C flip ATOM 91 CE1 HIS A 71 5.762 8.269 -2.716 1.00 0.00 C flip ATOM 92 NE2 HIS A 71 5.303 8.047 -3.928 1.00 0.00 N flip ATOM 0 H HIS A 71 9.872 3.504 -3.582 1.00 0.00 H new ATOM 0 HA HIS A 71 9.526 6.370 -4.263 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.491 4.973 -4.909 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.364 4.508 -3.224 1.00 0.00 H new ATOM 0 HD2 HIS A 71 5.731 6.630 -5.490 1.00 0.00 H new ATOM 0 HE1 HIS A 71 5.444 9.036 -2.025 1.00 0.00 H new ATOM 0 HE2 HIS A 71 4.566 8.594 -4.373 1.00 0.00 H new ATOM 100 N SER A 72 9.708 6.767 -1.748 1.00 0.00 N ATOM 101 CA SER A 72 10.030 6.958 -0.358 1.00 0.00 C ATOM 102 C SER A 72 8.746 6.969 0.481 1.00 0.00 C ATOM 103 O SER A 72 7.975 7.935 0.446 1.00 0.00 O ATOM 104 CB SER A 72 10.803 8.263 -0.189 1.00 0.00 C ATOM 105 OG SER A 72 11.952 8.288 -1.041 1.00 0.00 O ATOM 0 H SER A 72 9.567 7.630 -2.273 1.00 0.00 H new ATOM 0 HA SER A 72 10.655 6.135 -0.011 1.00 0.00 H new ATOM 0 HB2 SER A 72 10.154 9.108 -0.421 1.00 0.00 H new ATOM 0 HB3 SER A 72 11.113 8.375 0.850 1.00 0.00 H new ATOM 0 HG SER A 72 12.432 9.134 -0.918 1.00 0.00 H new ATOM 111 N TRP A 73 8.508 5.885 1.182 1.00 0.00 N ATOM 112 CA TRP A 73 7.342 5.749 2.023 1.00 0.00 C ATOM 113 C TRP A 73 7.708 5.744 3.502 1.00 0.00 C ATOM 114 O TRP A 73 8.821 5.333 3.882 1.00 0.00 O ATOM 115 CB TRP A 73 6.566 4.473 1.678 1.00 0.00 C ATOM 116 CG TRP A 73 5.887 4.514 0.347 1.00 0.00 C ATOM 117 CD1 TRP A 73 6.230 3.834 -0.780 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.745 5.293 0.012 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.346 4.131 -1.789 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.437 5.027 -1.326 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.949 6.186 0.718 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.373 5.621 -1.968 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.895 6.771 0.079 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.619 6.486 -1.253 1.00 0.00 C ATOM 0 H TRP A 73 9.120 5.069 1.185 1.00 0.00 H new ATOM 0 HA TRP A 73 6.709 6.616 1.832 1.00 0.00 H new ATOM 0 HB2 TRP A 73 7.252 3.626 1.698 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.818 4.295 2.450 1.00 0.00 H new ATOM 0 HD1 TRP A 73 7.071 3.162 -0.868 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.369 3.742 -2.732 1.00 0.00 H new ATOM 0 HE3 TRP A 73 4.160 6.413 1.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 3.150 5.404 -3.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.266 7.466 0.616 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.779 6.969 -1.730 1.00 0.00 H new ATOM 135 N LYS A 74 6.783 6.210 4.329 1.00 0.00 N ATOM 136 CA LYS A 74 6.931 6.202 5.780 1.00 0.00 C ATOM 137 C LYS A 74 5.713 5.520 6.404 1.00 0.00 C ATOM 138 O LYS A 74 4.643 5.471 5.789 1.00 0.00 O ATOM 139 CB LYS A 74 7.040 7.629 6.334 1.00 0.00 C ATOM 140 CG LYS A 74 5.808 8.475 6.069 1.00 0.00 C ATOM 141 CD LYS A 74 5.913 9.861 6.659 1.00 0.00 C ATOM 142 CE LYS A 74 5.905 9.851 8.178 1.00 0.00 C ATOM 143 NZ LYS A 74 5.902 11.222 8.724 1.00 0.00 N ATOM 0 H LYS A 74 5.900 6.608 4.010 1.00 0.00 H new ATOM 0 HA LYS A 74 7.844 5.662 6.029 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.214 7.581 7.409 1.00 0.00 H new ATOM 0 HB3 LYS A 74 7.909 8.117 5.892 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.651 8.554 4.993 1.00 0.00 H new ATOM 0 HG3 LYS A 74 4.933 7.974 6.483 1.00 0.00 H new ATOM 0 HD2 LYS A 74 6.830 10.333 6.307 1.00 0.00 H new ATOM 0 HD3 LYS A 74 5.083 10.469 6.299 1.00 0.00 H new ATOM 0 HE2 LYS A 74 5.027 9.313 8.535 1.00 0.00 H new ATOM 0 HE3 LYS A 74 6.779 9.313 8.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 5.897 11.182 9.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 6.753 11.726 8.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 5.055 11.726 8.393 1.00 0.00 H new ATOM 157 N VAL A 75 5.890 4.942 7.578 1.00 0.00 N ATOM 158 CA VAL A 75 4.780 4.345 8.309 1.00 0.00 C ATOM 159 C VAL A 75 3.780 5.429 8.709 1.00 0.00 C ATOM 160 O VAL A 75 4.173 6.487 9.214 1.00 0.00 O ATOM 161 CB VAL A 75 5.258 3.551 9.563 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.076 3.036 10.375 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.149 2.386 9.144 1.00 0.00 C ATOM 0 H VAL A 75 6.792 4.872 8.049 1.00 0.00 H new ATOM 0 HA VAL A 75 4.294 3.629 7.646 1.00 0.00 H new ATOM 0 HB VAL A 75 5.831 4.233 10.191 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.442 2.487 11.242 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.469 3.878 10.708 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.470 2.374 9.756 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.475 1.841 10.030 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.589 1.716 8.491 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.020 2.767 8.611 1.00 0.00 H new ATOM 173 N GLY A 76 2.516 5.169 8.477 1.00 0.00 N ATOM 174 CA GLY A 76 1.499 6.116 8.812 1.00 0.00 C ATOM 175 C GLY A 76 1.323 7.136 7.732 1.00 0.00 C ATOM 176 O GLY A 76 1.161 8.320 8.013 1.00 0.00 O ATOM 0 H GLY A 76 2.174 4.305 8.056 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.556 5.595 8.979 1.00 0.00 H new ATOM 0 HA3 GLY A 76 1.758 6.614 9.746 1.00 0.00 H new ATOM 180 N ASP A 77 1.395 6.695 6.501 1.00 0.00 N ATOM 181 CA ASP A 77 1.203 7.583 5.373 1.00 0.00 C ATOM 182 C ASP A 77 0.007 7.112 4.617 1.00 0.00 C ATOM 183 O ASP A 77 -0.411 5.943 4.761 1.00 0.00 O ATOM 184 CB ASP A 77 2.359 7.513 4.411 1.00 0.00 C ATOM 185 CG ASP A 77 2.617 8.830 3.683 1.00 0.00 C ATOM 186 OD1 ASP A 77 1.943 9.127 2.686 1.00 0.00 O ATOM 187 OD2 ASP A 77 3.503 9.597 4.112 1.00 0.00 O ATOM 0 H ASP A 77 1.585 5.725 6.250 1.00 0.00 H new ATOM 0 HA ASP A 77 1.101 8.599 5.755 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.258 7.224 4.955 1.00 0.00 H new ATOM 0 HB3 ASP A 77 2.165 6.731 3.676 1.00 0.00 H new ATOM 192 N LYS A 78 -0.534 7.969 3.823 1.00 0.00 N ATOM 193 CA LYS A 78 -1.606 7.648 2.992 1.00 0.00 C ATOM 194 C LYS A 78 -1.140 7.362 1.622 1.00 0.00 C ATOM 195 O LYS A 78 -0.404 8.131 1.009 1.00 0.00 O ATOM 196 CB LYS A 78 -2.623 8.744 2.989 1.00 0.00 C ATOM 197 CG LYS A 78 -3.312 8.878 4.298 1.00 0.00 C ATOM 198 CD LYS A 78 -3.948 7.551 4.677 1.00 0.00 C ATOM 199 CE LYS A 78 -4.943 7.668 5.788 1.00 0.00 C ATOM 200 NZ LYS A 78 -4.397 8.300 7.012 1.00 0.00 N ATOM 0 H LYS A 78 -0.223 8.937 3.743 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.080 6.748 3.383 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.137 9.687 2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.361 8.550 2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -2.601 9.184 5.065 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -4.074 9.655 4.241 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -4.440 7.128 3.801 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.165 6.852 4.971 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -5.797 8.249 5.440 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -5.314 6.674 6.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -5.140 8.348 7.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -3.600 7.735 7.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -4.068 9.261 6.789 1.00 0.00 H new ATOM 214 N CYS A 79 -1.601 6.295 1.131 1.00 0.00 N ATOM 215 CA CYS A 79 -1.222 5.848 -0.152 1.00 0.00 C ATOM 216 C CYS A 79 -2.397 5.217 -0.816 1.00 0.00 C ATOM 217 O CYS A 79 -3.431 4.998 -0.184 1.00 0.00 O ATOM 218 CB CYS A 79 -0.092 4.840 -0.014 1.00 0.00 C ATOM 219 SG CYS A 79 -0.475 3.476 1.111 1.00 0.00 S ATOM 0 H CYS A 79 -2.266 5.688 1.610 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.879 6.687 -0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.144 4.434 -0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.801 5.354 0.341 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.485 3.803 1.862 1.00 0.00 H new ATOM 225 N MET A 80 -2.283 4.975 -2.060 1.00 0.00 N ATOM 226 CA MET A 80 -3.274 4.250 -2.746 1.00 0.00 C ATOM 227 C MET A 80 -2.658 2.951 -3.122 1.00 0.00 C ATOM 228 O MET A 80 -1.554 2.922 -3.662 1.00 0.00 O ATOM 229 CB MET A 80 -3.803 4.979 -3.980 1.00 0.00 C ATOM 230 CG MET A 80 -4.298 6.392 -3.710 1.00 0.00 C ATOM 231 SD MET A 80 -5.487 6.950 -4.936 1.00 0.00 S ATOM 232 CE MET A 80 -6.872 5.875 -4.541 1.00 0.00 C ATOM 0 H MET A 80 -1.496 5.275 -2.636 1.00 0.00 H new ATOM 0 HA MET A 80 -4.143 4.117 -2.102 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.012 5.021 -4.729 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.619 4.397 -4.409 1.00 0.00 H new ATOM 0 HG2 MET A 80 -4.755 6.431 -2.721 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.448 7.075 -3.695 1.00 0.00 H new ATOM 0 HE1 MET A 80 -7.805 6.368 -4.814 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.779 4.942 -5.097 1.00 0.00 H new ATOM 0 HE3 MET A 80 -6.874 5.662 -3.472 1.00 0.00 H new ATOM 242 N ALA A 81 -3.333 1.904 -2.826 1.00 0.00 N ATOM 243 CA ALA A 81 -2.834 0.593 -3.060 1.00 0.00 C ATOM 244 C ALA A 81 -3.771 -0.134 -3.959 1.00 0.00 C ATOM 245 O ALA A 81 -4.972 0.137 -3.958 1.00 0.00 O ATOM 246 CB ALA A 81 -2.689 -0.149 -1.750 1.00 0.00 C ATOM 0 H ALA A 81 -4.263 1.929 -2.408 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.854 0.656 -3.533 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.306 -1.152 -1.940 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -1.995 0.388 -1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.661 -0.218 -1.262 1.00 0.00 H new ATOM 252 N VAL A 82 -3.239 -1.016 -4.731 1.00 0.00 N ATOM 253 CA VAL A 82 -4.028 -1.812 -5.617 1.00 0.00 C ATOM 254 C VAL A 82 -4.538 -3.006 -4.863 1.00 0.00 C ATOM 255 O VAL A 82 -3.751 -3.806 -4.355 1.00 0.00 O ATOM 256 CB VAL A 82 -3.205 -2.254 -6.852 1.00 0.00 C ATOM 257 CG1 VAL A 82 -4.008 -3.178 -7.761 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.752 -1.031 -7.618 1.00 0.00 C ATOM 0 H VAL A 82 -2.238 -1.210 -4.769 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.868 -1.221 -5.983 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.337 -2.813 -6.503 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.398 -3.467 -8.617 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -4.301 -4.069 -7.206 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.900 -2.659 -8.111 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -2.172 -1.340 -8.488 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.623 -0.464 -7.946 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.134 -0.406 -6.973 1.00 0.00 H new ATOM 268 N TRP A 83 -5.840 -3.089 -4.741 1.00 0.00 N ATOM 269 CA TRP A 83 -6.473 -4.174 -4.054 1.00 0.00 C ATOM 270 C TRP A 83 -6.238 -5.426 -4.843 1.00 0.00 C ATOM 271 O TRP A 83 -6.606 -5.489 -5.993 1.00 0.00 O ATOM 272 CB TRP A 83 -7.969 -3.909 -3.959 1.00 0.00 C ATOM 273 CG TRP A 83 -8.707 -4.825 -3.050 1.00 0.00 C ATOM 274 CD1 TRP A 83 -8.191 -5.524 -2.011 1.00 0.00 C ATOM 275 CD2 TRP A 83 -10.112 -5.097 -3.061 1.00 0.00 C ATOM 276 NE1 TRP A 83 -9.173 -6.227 -1.389 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.365 -5.969 -2.003 1.00 0.00 C ATOM 278 CE3 TRP A 83 -11.177 -4.689 -3.860 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.629 -6.436 -1.716 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.441 -5.159 -3.577 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.655 -6.024 -2.509 1.00 0.00 C ATOM 0 H TRP A 83 -6.489 -2.399 -5.120 1.00 0.00 H new ATOM 0 HA TRP A 83 -6.064 -4.277 -3.049 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.122 -2.884 -3.621 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.401 -3.984 -4.957 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -7.151 -5.523 -1.720 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -9.041 -6.848 -0.591 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -11.015 -4.015 -4.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.800 -7.108 -0.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.275 -4.852 -4.191 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.656 -6.376 -2.305 1.00 0.00 H new ATOM 292 N SER A 84 -5.655 -6.409 -4.226 1.00 0.00 N ATOM 293 CA SER A 84 -5.337 -7.663 -4.879 1.00 0.00 C ATOM 294 C SER A 84 -6.570 -8.378 -5.418 1.00 0.00 C ATOM 295 O SER A 84 -6.502 -9.136 -6.387 1.00 0.00 O ATOM 296 CB SER A 84 -4.659 -8.554 -3.886 1.00 0.00 C ATOM 297 OG SER A 84 -3.363 -8.090 -3.573 1.00 0.00 O ATOM 0 H SER A 84 -5.380 -6.372 -3.245 1.00 0.00 H new ATOM 0 HA SER A 84 -4.693 -7.440 -5.730 1.00 0.00 H new ATOM 0 HB2 SER A 84 -5.257 -8.607 -2.976 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.597 -9.566 -4.287 1.00 0.00 H new ATOM 0 HG SER A 84 -3.410 -7.481 -2.807 1.00 0.00 H new ATOM 303 N GLU A 85 -7.675 -8.111 -4.807 1.00 0.00 N ATOM 304 CA GLU A 85 -8.889 -8.796 -5.129 1.00 0.00 C ATOM 305 C GLU A 85 -9.590 -8.220 -6.343 1.00 0.00 C ATOM 306 O GLU A 85 -10.049 -8.967 -7.208 1.00 0.00 O ATOM 307 CB GLU A 85 -9.773 -8.823 -3.911 1.00 0.00 C ATOM 308 CG GLU A 85 -9.119 -9.600 -2.783 1.00 0.00 C ATOM 309 CD GLU A 85 -9.866 -9.571 -1.469 1.00 0.00 C ATOM 310 OE1 GLU A 85 -10.993 -10.126 -1.384 1.00 0.00 O ATOM 311 OE2 GLU A 85 -9.328 -9.002 -0.486 1.00 0.00 O ATOM 0 H GLU A 85 -7.766 -7.412 -4.070 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.644 -9.819 -5.413 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.979 -7.804 -3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.731 -9.277 -4.163 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -9.005 -10.638 -3.096 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -8.117 -9.203 -2.622 1.00 0.00 H new ATOM 318 N ASP A 86 -9.640 -6.917 -6.452 1.00 0.00 N ATOM 319 CA ASP A 86 -10.345 -6.328 -7.604 1.00 0.00 C ATOM 320 C ASP A 86 -9.390 -5.659 -8.562 1.00 0.00 C ATOM 321 O ASP A 86 -9.731 -5.363 -9.705 1.00 0.00 O ATOM 322 CB ASP A 86 -11.433 -5.368 -7.160 1.00 0.00 C ATOM 323 CG ASP A 86 -12.455 -5.105 -8.241 1.00 0.00 C ATOM 324 OD1 ASP A 86 -13.249 -6.023 -8.558 1.00 0.00 O ATOM 325 OD2 ASP A 86 -12.521 -3.999 -8.770 1.00 0.00 O ATOM 0 H ASP A 86 -9.226 -6.253 -5.798 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.824 -7.149 -8.138 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.935 -5.775 -6.282 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.978 -4.424 -6.858 1.00 0.00 H new ATOM 330 N GLY A 87 -8.190 -5.423 -8.101 1.00 0.00 N ATOM 331 CA GLY A 87 -7.162 -4.831 -8.949 1.00 0.00 C ATOM 332 C GLY A 87 -7.310 -3.331 -9.128 1.00 0.00 C ATOM 333 O GLY A 87 -6.670 -2.732 -9.984 1.00 0.00 O ATOM 0 H GLY A 87 -7.891 -5.627 -7.148 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -6.183 -5.042 -8.519 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -7.191 -5.310 -9.928 1.00 0.00 H new ATOM 337 N GLN A 88 -8.177 -2.730 -8.357 1.00 0.00 N ATOM 338 CA GLN A 88 -8.356 -1.281 -8.418 1.00 0.00 C ATOM 339 C GLN A 88 -7.581 -0.631 -7.294 1.00 0.00 C ATOM 340 O GLN A 88 -7.247 -1.292 -6.304 1.00 0.00 O ATOM 341 CB GLN A 88 -9.824 -0.910 -8.299 1.00 0.00 C ATOM 342 CG GLN A 88 -10.718 -1.563 -9.331 1.00 0.00 C ATOM 343 CD GLN A 88 -10.390 -1.167 -10.752 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.929 -0.192 -11.276 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.540 -1.925 -11.395 1.00 0.00 N ATOM 0 H GLN A 88 -8.773 -3.206 -7.680 1.00 0.00 H new ATOM 0 HA GLN A 88 -7.986 -0.927 -9.380 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -10.176 -1.184 -7.305 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -9.921 0.172 -8.384 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.637 -2.646 -9.237 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.755 -1.301 -9.120 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -9.114 -2.725 -10.926 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -9.303 -1.717 -12.365 1.00 0.00 H new ATOM 354 N CYS A 89 -7.301 0.635 -7.425 1.00 0.00 N ATOM 355 CA CYS A 89 -6.564 1.342 -6.404 1.00 0.00 C ATOM 356 C CYS A 89 -7.509 1.953 -5.375 1.00 0.00 C ATOM 357 O CYS A 89 -8.550 2.519 -5.727 1.00 0.00 O ATOM 358 CB CYS A 89 -5.657 2.407 -7.028 1.00 0.00 C ATOM 359 SG CYS A 89 -6.515 3.606 -8.077 1.00 0.00 S ATOM 0 H CYS A 89 -7.570 1.203 -8.228 1.00 0.00 H new ATOM 0 HA CYS A 89 -5.928 0.625 -5.884 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.146 2.944 -6.229 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -4.889 1.910 -7.620 1.00 0.00 H new ATOM 0 HG CYS A 89 -5.657 4.460 -8.551 1.00 0.00 H new ATOM 365 N TYR A 90 -7.154 1.816 -4.125 1.00 0.00 N ATOM 366 CA TYR A 90 -7.936 2.316 -3.003 1.00 0.00 C ATOM 367 C TYR A 90 -7.031 2.977 -1.995 1.00 0.00 C ATOM 368 O TYR A 90 -5.829 2.709 -1.979 1.00 0.00 O ATOM 369 CB TYR A 90 -8.712 1.196 -2.336 1.00 0.00 C ATOM 370 CG TYR A 90 -9.798 0.604 -3.189 1.00 0.00 C ATOM 371 CD1 TYR A 90 -11.058 1.172 -3.223 1.00 0.00 C ATOM 372 CD2 TYR A 90 -9.568 -0.533 -3.949 1.00 0.00 C ATOM 373 CE1 TYR A 90 -12.059 0.632 -3.988 1.00 0.00 C ATOM 374 CE2 TYR A 90 -10.563 -1.087 -4.718 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.814 -0.497 -4.732 1.00 0.00 C ATOM 376 OH TYR A 90 -12.817 -1.020 -5.506 1.00 0.00 O ATOM 0 H TYR A 90 -6.295 1.344 -3.842 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.647 3.047 -3.387 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -8.016 0.406 -2.053 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.155 1.575 -1.415 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -11.257 2.057 -2.636 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -8.590 -0.991 -3.936 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -13.036 1.092 -4.006 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -10.370 -1.973 -5.305 1.00 0.00 H new ATOM 0 HH TYR A 90 -12.488 -1.817 -5.973 1.00 0.00 H new ATOM 386 N GLU A 91 -7.591 3.841 -1.180 1.00 0.00 N ATOM 387 CA GLU A 91 -6.831 4.587 -0.203 1.00 0.00 C ATOM 388 C GLU A 91 -6.488 3.694 0.976 1.00 0.00 C ATOM 389 O GLU A 91 -7.365 3.071 1.591 1.00 0.00 O ATOM 390 CB GLU A 91 -7.616 5.802 0.271 1.00 0.00 C ATOM 391 CG GLU A 91 -6.845 6.709 1.221 1.00 0.00 C ATOM 392 CD GLU A 91 -7.635 7.920 1.628 1.00 0.00 C ATOM 393 OE1 GLU A 91 -8.375 7.861 2.630 1.00 0.00 O ATOM 394 OE2 GLU A 91 -7.534 8.954 0.962 1.00 0.00 O ATOM 0 H GLU A 91 -8.590 4.047 -1.176 1.00 0.00 H new ATOM 0 HA GLU A 91 -5.908 4.933 -0.669 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -7.925 6.383 -0.598 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.525 5.463 0.767 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.567 6.145 2.111 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -5.919 7.027 0.743 1.00 0.00 H new ATOM 401 N ALA A 92 -5.238 3.632 1.277 1.00 0.00 N ATOM 402 CA ALA A 92 -4.745 2.803 2.326 1.00 0.00 C ATOM 403 C ALA A 92 -3.678 3.517 3.111 1.00 0.00 C ATOM 404 O ALA A 92 -3.023 4.436 2.612 1.00 0.00 O ATOM 405 CB ALA A 92 -4.207 1.521 1.747 1.00 0.00 C ATOM 0 H ALA A 92 -4.515 4.165 0.794 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.564 2.570 3.007 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.830 0.889 2.551 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -5.004 0.999 1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.397 1.747 1.053 1.00 0.00 H new ATOM 411 N GLU A 93 -3.517 3.116 4.326 1.00 0.00 N ATOM 412 CA GLU A 93 -2.541 3.678 5.196 1.00 0.00 C ATOM 413 C GLU A 93 -1.492 2.643 5.540 1.00 0.00 C ATOM 414 O GLU A 93 -1.816 1.493 5.829 1.00 0.00 O ATOM 415 CB GLU A 93 -3.225 4.241 6.433 1.00 0.00 C ATOM 416 CG GLU A 93 -2.290 4.761 7.497 1.00 0.00 C ATOM 417 CD GLU A 93 -3.013 5.600 8.505 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.896 5.087 9.215 1.00 0.00 O ATOM 419 OE2 GLU A 93 -2.762 6.812 8.555 1.00 0.00 O ATOM 0 H GLU A 93 -4.072 2.373 4.751 1.00 0.00 H new ATOM 0 HA GLU A 93 -2.028 4.501 4.698 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.888 5.050 6.127 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.851 3.463 6.869 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.808 3.923 8.000 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.500 5.351 7.031 1.00 0.00 H new ATOM 426 N ILE A 94 -0.251 3.040 5.432 1.00 0.00 N ATOM 427 CA ILE A 94 0.889 2.171 5.709 1.00 0.00 C ATOM 428 C ILE A 94 1.038 1.871 7.187 1.00 0.00 C ATOM 429 O ILE A 94 1.173 2.775 8.008 1.00 0.00 O ATOM 430 CB ILE A 94 2.179 2.801 5.181 1.00 0.00 C ATOM 431 CG1 ILE A 94 2.030 3.066 3.699 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.375 1.887 5.443 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.098 3.935 3.137 1.00 0.00 C ATOM 0 H ILE A 94 0.011 3.984 5.147 1.00 0.00 H new ATOM 0 HA ILE A 94 0.702 1.228 5.196 1.00 0.00 H new ATOM 0 HB ILE A 94 2.358 3.741 5.702 1.00 0.00 H new ATOM 0 HG12 ILE A 94 2.030 2.115 3.167 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.062 3.532 3.518 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.282 2.355 5.059 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.478 1.721 6.515 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.220 0.932 4.942 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.925 4.081 2.071 1.00 0.00 H new ATOM 0 HD12 ILE A 94 3.085 4.901 3.642 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.068 3.461 3.286 1.00 0.00 H new ATOM 445 N GLU A 95 1.045 0.605 7.492 1.00 0.00 N ATOM 446 CA GLU A 95 1.178 0.112 8.839 1.00 0.00 C ATOM 447 C GLU A 95 2.614 -0.292 9.119 1.00 0.00 C ATOM 448 O GLU A 95 3.146 -0.034 10.195 1.00 0.00 O ATOM 449 CB GLU A 95 0.298 -1.109 8.989 1.00 0.00 C ATOM 450 CG GLU A 95 -1.157 -0.832 8.736 1.00 0.00 C ATOM 451 CD GLU A 95 -1.784 0.014 9.810 1.00 0.00 C ATOM 452 OE1 GLU A 95 -2.104 -0.522 10.900 1.00 0.00 O ATOM 453 OE2 GLU A 95 -1.981 1.209 9.600 1.00 0.00 O ATOM 0 H GLU A 95 0.956 -0.134 6.795 1.00 0.00 H new ATOM 0 HA GLU A 95 0.886 0.896 9.538 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.639 -1.880 8.298 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.414 -1.510 9.996 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.265 -0.330 7.775 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.695 -1.777 8.664 1.00 0.00 H new ATOM 460 N GLU A 96 3.232 -0.914 8.151 1.00 0.00 N ATOM 461 CA GLU A 96 4.553 -1.453 8.298 1.00 0.00 C ATOM 462 C GLU A 96 5.267 -1.385 6.964 1.00 0.00 C ATOM 463 O GLU A 96 4.623 -1.486 5.933 1.00 0.00 O ATOM 464 CB GLU A 96 4.427 -2.909 8.774 1.00 0.00 C ATOM 465 CG GLU A 96 5.714 -3.678 8.790 1.00 0.00 C ATOM 466 CD GLU A 96 5.551 -5.077 9.313 1.00 0.00 C ATOM 467 OE1 GLU A 96 5.307 -5.240 10.533 1.00 0.00 O ATOM 468 OE2 GLU A 96 5.704 -6.037 8.541 1.00 0.00 O ATOM 0 H GLU A 96 2.825 -1.061 7.227 1.00 0.00 H new ATOM 0 HA GLU A 96 5.129 -0.883 9.027 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.005 -2.913 9.779 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.718 -3.428 8.129 1.00 0.00 H new ATOM 0 HG2 GLU A 96 6.120 -3.718 7.779 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.441 -3.148 9.405 1.00 0.00 H new ATOM 475 N ILE A 97 6.558 -1.172 6.984 1.00 0.00 N ATOM 476 CA ILE A 97 7.356 -1.148 5.775 1.00 0.00 C ATOM 477 C ILE A 97 8.486 -2.146 5.903 1.00 0.00 C ATOM 478 O ILE A 97 9.096 -2.262 6.966 1.00 0.00 O ATOM 479 CB ILE A 97 7.967 0.260 5.525 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.866 1.300 5.422 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.839 0.278 4.259 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.374 2.696 5.276 1.00 0.00 C ATOM 0 H ILE A 97 7.091 -1.010 7.839 1.00 0.00 H new ATOM 0 HA ILE A 97 6.706 -1.401 4.938 1.00 0.00 H new ATOM 0 HB ILE A 97 8.607 0.502 6.373 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.232 1.062 4.568 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.238 1.242 6.311 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.250 1.277 4.114 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.654 -0.437 4.368 1.00 0.00 H new ATOM 0 HG23 ILE A 97 8.232 0.007 3.395 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.532 3.384 5.208 1.00 0.00 H new ATOM 0 HD12 ILE A 97 7.984 2.953 6.142 1.00 0.00 H new ATOM 0 HD13 ILE A 97 7.977 2.771 4.371 1.00 0.00 H new ATOM 494 N ASP A 98 8.738 -2.871 4.853 1.00 0.00 N ATOM 495 CA ASP A 98 9.854 -3.764 4.788 1.00 0.00 C ATOM 496 C ASP A 98 10.741 -3.262 3.688 1.00 0.00 C ATOM 497 O ASP A 98 10.485 -3.504 2.508 1.00 0.00 O ATOM 498 CB ASP A 98 9.428 -5.202 4.502 1.00 0.00 C ATOM 499 CG ASP A 98 10.603 -6.155 4.574 1.00 0.00 C ATOM 500 OD1 ASP A 98 11.285 -6.368 3.569 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.883 -6.690 5.680 1.00 0.00 O ATOM 0 H ASP A 98 8.167 -2.858 4.008 1.00 0.00 H new ATOM 0 HA ASP A 98 10.367 -3.783 5.749 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.667 -5.507 5.220 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.973 -5.258 3.513 1.00 0.00 H new ATOM 506 N GLU A 99 11.725 -2.491 4.062 1.00 0.00 N ATOM 507 CA GLU A 99 12.609 -1.848 3.110 1.00 0.00 C ATOM 508 C GLU A 99 13.466 -2.833 2.325 1.00 0.00 C ATOM 509 O GLU A 99 13.949 -2.509 1.232 1.00 0.00 O ATOM 510 CB GLU A 99 13.472 -0.806 3.788 1.00 0.00 C ATOM 511 CG GLU A 99 14.302 -1.334 4.950 1.00 0.00 C ATOM 512 CD GLU A 99 15.126 -0.260 5.593 1.00 0.00 C ATOM 513 OE1 GLU A 99 16.233 0.018 5.116 1.00 0.00 O ATOM 514 OE2 GLU A 99 14.666 0.348 6.586 1.00 0.00 O ATOM 0 H GLU A 99 11.943 -2.286 5.037 1.00 0.00 H new ATOM 0 HA GLU A 99 11.965 -1.353 2.384 1.00 0.00 H new ATOM 0 HB2 GLU A 99 14.142 -0.370 3.048 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.832 -0.002 4.151 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.641 -1.777 5.695 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.958 -2.128 4.594 1.00 0.00 H new ATOM 521 N GLU A 100 13.651 -4.016 2.871 1.00 0.00 N ATOM 522 CA GLU A 100 14.459 -5.030 2.243 1.00 0.00 C ATOM 523 C GLU A 100 13.790 -5.527 0.972 1.00 0.00 C ATOM 524 O GLU A 100 14.421 -5.627 -0.091 1.00 0.00 O ATOM 525 CB GLU A 100 14.700 -6.196 3.204 1.00 0.00 C ATOM 526 CG GLU A 100 15.636 -7.246 2.648 1.00 0.00 C ATOM 527 CD GLU A 100 16.986 -6.668 2.329 1.00 0.00 C ATOM 528 OE1 GLU A 100 17.131 -6.015 1.291 1.00 0.00 O ATOM 529 OE2 GLU A 100 17.927 -6.855 3.118 1.00 0.00 O ATOM 0 H GLU A 100 13.244 -4.298 3.763 1.00 0.00 H new ATOM 0 HA GLU A 100 15.422 -4.590 1.983 1.00 0.00 H new ATOM 0 HB2 GLU A 100 15.111 -5.810 4.137 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.745 -6.662 3.446 1.00 0.00 H new ATOM 0 HG2 GLU A 100 15.747 -8.055 3.370 1.00 0.00 H new ATOM 0 HG3 GLU A 100 15.203 -7.680 1.747 1.00 0.00 H new ATOM 536 N ASN A 101 12.517 -5.810 1.074 1.00 0.00 N ATOM 537 CA ASN A 101 11.762 -6.292 -0.057 1.00 0.00 C ATOM 538 C ASN A 101 11.115 -5.155 -0.788 1.00 0.00 C ATOM 539 O ASN A 101 10.585 -5.337 -1.888 1.00 0.00 O ATOM 540 CB ASN A 101 10.695 -7.301 0.379 1.00 0.00 C ATOM 541 CG ASN A 101 11.270 -8.602 0.903 1.00 0.00 C ATOM 542 OD1 ASN A 101 11.465 -9.562 0.146 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.560 -8.647 2.175 1.00 0.00 N ATOM 0 H ASN A 101 11.977 -5.715 1.934 1.00 0.00 H new ATOM 0 HA ASN A 101 12.460 -6.793 -0.727 1.00 0.00 H new ATOM 0 HB2 ASN A 101 10.074 -6.850 1.153 1.00 0.00 H new ATOM 0 HB3 ASN A 101 10.043 -7.516 -0.467 1.00 0.00 H new ATOM 0 HD21 ASN A 101 11.962 -9.494 2.577 1.00 0.00 H new ATOM 0 HD22 ASN A 101 11.385 -7.835 2.767 1.00 0.00 H new ATOM 550 N GLY A 102 11.169 -3.973 -0.193 1.00 0.00 N ATOM 551 CA GLY A 102 10.511 -2.831 -0.773 1.00 0.00 C ATOM 552 C GLY A 102 9.013 -3.045 -0.791 1.00 0.00 C ATOM 553 O GLY A 102 8.335 -2.758 -1.787 1.00 0.00 O ATOM 0 H GLY A 102 11.659 -3.788 0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.751 -1.935 -0.201 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.875 -2.669 -1.788 1.00 0.00 H new ATOM 557 N THR A 103 8.501 -3.579 0.283 1.00 0.00 N ATOM 558 CA THR A 103 7.107 -3.878 0.405 1.00 0.00 C ATOM 559 C THR A 103 6.560 -3.230 1.660 1.00 0.00 C ATOM 560 O THR A 103 7.316 -2.919 2.574 1.00 0.00 O ATOM 561 CB THR A 103 6.882 -5.410 0.439 1.00 0.00 C ATOM 562 OG1 THR A 103 7.681 -5.992 1.480 1.00 0.00 O ATOM 563 CG2 THR A 103 7.280 -6.038 -0.883 1.00 0.00 C ATOM 0 H THR A 103 9.050 -3.821 1.108 1.00 0.00 H new ATOM 0 HA THR A 103 6.578 -3.479 -0.461 1.00 0.00 H new ATOM 0 HB THR A 103 5.824 -5.596 0.624 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.536 -6.961 1.501 1.00 0.00 H new ATOM 0 HG21 THR A 103 7.115 -7.114 -0.839 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.678 -5.611 -1.685 1.00 0.00 H new ATOM 0 HG23 THR A 103 8.334 -5.841 -1.077 1.00 0.00 H new ATOM 571 N ALA A 104 5.283 -2.979 1.695 1.00 0.00 N ATOM 572 CA ALA A 104 4.684 -2.389 2.857 1.00 0.00 C ATOM 573 C ALA A 104 3.344 -3.013 3.160 1.00 0.00 C ATOM 574 O ALA A 104 2.637 -3.473 2.263 1.00 0.00 O ATOM 575 CB ALA A 104 4.540 -0.890 2.682 1.00 0.00 C ATOM 0 H ALA A 104 4.636 -3.174 0.931 1.00 0.00 H new ATOM 0 HA ALA A 104 5.344 -2.580 3.703 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.084 -0.462 3.574 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.523 -0.446 2.528 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.909 -0.684 1.817 1.00 0.00 H new ATOM 581 N ALA A 105 3.017 -3.050 4.411 1.00 0.00 N ATOM 582 CA ALA A 105 1.750 -3.533 4.853 1.00 0.00 C ATOM 583 C ALA A 105 0.861 -2.356 5.016 1.00 0.00 C ATOM 584 O ALA A 105 1.207 -1.404 5.719 1.00 0.00 O ATOM 585 CB ALA A 105 1.873 -4.289 6.150 1.00 0.00 C ATOM 0 H ALA A 105 3.631 -2.741 5.165 1.00 0.00 H new ATOM 0 HA ALA A 105 1.340 -4.230 4.122 1.00 0.00 H new ATOM 0 HB1 ALA A 105 0.890 -4.644 6.459 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.539 -5.141 6.013 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.279 -3.631 6.918 1.00 0.00 H new ATOM 591 N ILE A 106 -0.237 -2.384 4.360 1.00 0.00 N ATOM 592 CA ILE A 106 -1.134 -1.273 4.355 1.00 0.00 C ATOM 593 C ILE A 106 -2.523 -1.697 4.758 1.00 0.00 C ATOM 594 O ILE A 106 -2.889 -2.860 4.620 1.00 0.00 O ATOM 595 CB ILE A 106 -1.131 -0.555 2.963 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.389 -1.524 1.806 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.153 0.213 2.730 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.836 -1.791 1.527 1.00 0.00 C ATOM 0 H ILE A 106 -0.549 -3.181 3.804 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.785 -0.553 5.095 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.956 0.157 2.988 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.927 -1.123 0.904 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.894 -2.470 2.025 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.116 0.697 1.754 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.270 0.970 3.506 1.00 0.00 H new ATOM 0 HG23 ILE A 106 0.999 -0.474 2.763 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.923 -2.487 0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.303 -2.224 2.411 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.336 -0.856 1.273 1.00 0.00 H new ATOM 610 N THR A 107 -3.264 -0.775 5.263 1.00 0.00 N ATOM 611 CA THR A 107 -4.620 -0.999 5.653 1.00 0.00 C ATOM 612 C THR A 107 -5.513 -0.045 4.891 1.00 0.00 C ATOM 613 O THR A 107 -5.336 1.169 4.961 1.00 0.00 O ATOM 614 CB THR A 107 -4.799 -0.818 7.182 1.00 0.00 C ATOM 615 OG1 THR A 107 -3.966 -1.767 7.852 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.247 -1.038 7.613 1.00 0.00 C ATOM 0 H THR A 107 -2.941 0.179 5.422 1.00 0.00 H new ATOM 0 HA THR A 107 -4.896 -2.026 5.415 1.00 0.00 H new ATOM 0 HB THR A 107 -4.523 0.204 7.442 1.00 0.00 H new ATOM 0 HG1 THR A 107 -4.067 -1.664 8.821 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.330 -0.902 8.691 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.891 -0.319 7.106 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.555 -2.050 7.350 1.00 0.00 H new ATOM 624 N PHE A 108 -6.421 -0.601 4.140 1.00 0.00 N ATOM 625 CA PHE A 108 -7.349 0.148 3.350 1.00 0.00 C ATOM 626 C PHE A 108 -8.320 0.866 4.262 1.00 0.00 C ATOM 627 O PHE A 108 -9.026 0.228 5.081 1.00 0.00 O ATOM 628 CB PHE A 108 -8.077 -0.774 2.397 1.00 0.00 C ATOM 629 CG PHE A 108 -7.176 -1.447 1.395 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.792 -0.779 0.245 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.732 -2.748 1.587 1.00 0.00 C ATOM 632 CE1 PHE A 108 -5.989 -1.387 -0.693 1.00 0.00 C ATOM 633 CE2 PHE A 108 -5.928 -3.365 0.648 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.557 -2.682 -0.494 1.00 0.00 C ATOM 0 H PHE A 108 -6.537 -1.611 4.060 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.814 0.891 2.758 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.599 -1.538 2.973 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.836 -0.203 1.863 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.128 0.234 0.081 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -7.018 -3.284 2.480 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.697 -0.851 -1.584 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.590 -4.379 0.806 1.00 0.00 H new ATOM 0 HZ PHE A 108 -4.929 -3.161 -1.230 1.00 0.00 H new ATOM 644 N ALA A 109 -8.341 2.171 4.126 1.00 0.00 N ATOM 645 CA ALA A 109 -9.119 3.049 4.977 1.00 0.00 C ATOM 646 C ALA A 109 -10.603 2.776 4.834 1.00 0.00 C ATOM 647 O ALA A 109 -11.100 2.558 3.725 1.00 0.00 O ATOM 648 CB ALA A 109 -8.808 4.497 4.646 1.00 0.00 C ATOM 0 H ALA A 109 -7.809 2.664 3.409 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.845 2.855 6.014 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -9.396 5.152 5.289 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.747 4.687 4.807 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -9.057 4.693 3.603 1.00 0.00 H new ATOM 654 N GLY A 110 -11.290 2.719 5.947 1.00 0.00 N ATOM 655 CA GLY A 110 -12.717 2.507 5.933 1.00 0.00 C ATOM 656 C GLY A 110 -13.090 1.044 5.952 1.00 0.00 C ATOM 657 O GLY A 110 -13.969 0.631 6.709 1.00 0.00 O ATOM 0 H GLY A 110 -10.884 2.817 6.877 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -13.162 3.002 6.796 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -13.141 2.974 5.044 1.00 0.00 H new ATOM 661 N TYR A 111 -12.432 0.262 5.122 1.00 0.00 N ATOM 662 CA TYR A 111 -12.712 -1.161 5.023 1.00 0.00 C ATOM 663 C TYR A 111 -12.099 -1.909 6.187 1.00 0.00 C ATOM 664 O TYR A 111 -12.697 -2.830 6.730 1.00 0.00 O ATOM 665 CB TYR A 111 -12.160 -1.725 3.721 1.00 0.00 C ATOM 666 CG TYR A 111 -12.563 -0.931 2.515 1.00 0.00 C ATOM 667 CD1 TYR A 111 -13.835 -1.017 1.996 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.659 -0.096 1.898 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.195 -0.288 0.890 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.002 0.638 0.799 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.271 0.543 0.294 1.00 0.00 C ATOM 672 OH TYR A 111 -13.615 1.267 -0.824 1.00 0.00 O ATOM 0 H TYR A 111 -11.693 0.589 4.500 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.794 -1.290 5.043 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.072 -1.758 3.779 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.504 -2.753 3.603 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.559 -1.667 2.465 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.656 -0.020 2.292 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.195 -0.365 0.490 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.278 1.289 0.332 1.00 0.00 H new ATOM 0 HH TYR A 111 -12.907 1.186 -1.497 1.00 0.00 H new ATOM 682 N GLY A 112 -10.895 -1.515 6.558 1.00 0.00 N ATOM 683 CA GLY A 112 -10.215 -2.173 7.652 1.00 0.00 C ATOM 684 C GLY A 112 -9.436 -3.380 7.176 1.00 0.00 C ATOM 685 O GLY A 112 -8.914 -4.159 7.978 1.00 0.00 O ATOM 0 H GLY A 112 -10.375 -0.753 6.123 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.538 -1.470 8.136 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.944 -2.482 8.402 1.00 0.00 H new ATOM 689 N ASN A 113 -9.365 -3.539 5.868 1.00 0.00 N ATOM 690 CA ASN A 113 -8.628 -4.632 5.273 1.00 0.00 C ATOM 691 C ASN A 113 -7.187 -4.276 5.214 1.00 0.00 C ATOM 692 O ASN A 113 -6.847 -3.115 5.044 1.00 0.00 O ATOM 693 CB ASN A 113 -9.095 -4.953 3.865 1.00 0.00 C ATOM 694 CG ASN A 113 -10.438 -5.634 3.766 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.362 -5.405 4.556 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.552 -6.490 2.816 1.00 0.00 N ATOM 0 H ASN A 113 -9.814 -2.918 5.194 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.799 -5.510 5.896 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -9.134 -4.026 3.294 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.349 -5.589 3.389 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.424 -7.005 2.696 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.770 -6.655 2.182 1.00 0.00 H new ATOM 703 N ALA A 114 -6.350 -5.240 5.306 1.00 0.00 N ATOM 704 CA ALA A 114 -4.930 -4.987 5.335 1.00 0.00 C ATOM 705 C ALA A 114 -4.186 -6.058 4.610 1.00 0.00 C ATOM 706 O ALA A 114 -4.509 -7.241 4.746 1.00 0.00 O ATOM 707 CB ALA A 114 -4.437 -4.870 6.759 1.00 0.00 C ATOM 0 H ALA A 114 -6.610 -6.225 5.364 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.745 -4.040 4.829 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.364 -4.679 6.758 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.951 -4.047 7.256 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.640 -5.799 7.292 1.00 0.00 H new ATOM 713 N GLU A 115 -3.212 -5.661 3.837 1.00 0.00 N ATOM 714 CA GLU A 115 -2.435 -6.587 3.074 1.00 0.00 C ATOM 715 C GLU A 115 -1.037 -6.032 2.848 1.00 0.00 C ATOM 716 O GLU A 115 -0.805 -4.818 3.008 1.00 0.00 O ATOM 717 CB GLU A 115 -3.137 -6.914 1.739 1.00 0.00 C ATOM 718 CG GLU A 115 -3.322 -5.764 0.781 1.00 0.00 C ATOM 719 CD GLU A 115 -4.027 -6.234 -0.492 1.00 0.00 C ATOM 720 OE1 GLU A 115 -5.274 -6.397 -0.485 1.00 0.00 O ATOM 721 OE2 GLU A 115 -3.328 -6.487 -1.513 1.00 0.00 O ATOM 0 H GLU A 115 -2.938 -4.685 3.721 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.343 -7.519 3.632 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.565 -7.692 1.233 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -4.118 -7.334 1.962 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.906 -4.977 1.257 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.353 -5.334 0.529 1.00 0.00 H new ATOM 728 N VAL A 116 -0.117 -6.901 2.524 1.00 0.00 N ATOM 729 CA VAL A 116 1.230 -6.516 2.213 1.00 0.00 C ATOM 730 C VAL A 116 1.321 -6.337 0.716 1.00 0.00 C ATOM 731 O VAL A 116 1.014 -7.256 -0.054 1.00 0.00 O ATOM 732 CB VAL A 116 2.271 -7.572 2.688 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.694 -7.123 2.367 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.128 -7.832 4.180 1.00 0.00 C ATOM 0 H VAL A 116 -0.285 -7.906 2.469 1.00 0.00 H new ATOM 0 HA VAL A 116 1.465 -5.590 2.738 1.00 0.00 H new ATOM 0 HB VAL A 116 2.075 -8.499 2.150 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.400 -7.879 2.710 1.00 0.00 H new ATOM 0 HG12 VAL A 116 3.799 -6.990 1.290 1.00 0.00 H new ATOM 0 HG13 VAL A 116 3.900 -6.179 2.871 1.00 0.00 H new ATOM 0 HG21 VAL A 116 2.864 -8.573 4.492 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.291 -6.904 4.728 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.126 -8.206 4.390 1.00 0.00 H new ATOM 744 N THR A 117 1.700 -5.180 0.313 1.00 0.00 N ATOM 745 CA THR A 117 1.777 -4.840 -1.064 1.00 0.00 C ATOM 746 C THR A 117 3.092 -4.092 -1.313 1.00 0.00 C ATOM 747 O THR A 117 3.574 -3.358 -0.442 1.00 0.00 O ATOM 748 CB THR A 117 0.535 -4.002 -1.506 1.00 0.00 C ATOM 749 OG1 THR A 117 0.493 -3.844 -2.931 1.00 0.00 O ATOM 750 CG2 THR A 117 0.527 -2.641 -0.854 1.00 0.00 C ATOM 0 H THR A 117 1.972 -4.425 0.943 1.00 0.00 H new ATOM 0 HA THR A 117 1.767 -5.746 -1.669 1.00 0.00 H new ATOM 0 HB THR A 117 -0.348 -4.554 -1.183 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.295 -3.317 -3.179 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.351 -2.085 -1.184 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.497 -2.757 0.229 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.428 -2.097 -1.136 1.00 0.00 H new ATOM 758 N PRO A 118 3.743 -4.350 -2.437 1.00 0.00 N ATOM 759 CA PRO A 118 4.991 -3.706 -2.770 1.00 0.00 C ATOM 760 C PRO A 118 4.817 -2.200 -2.931 1.00 0.00 C ATOM 761 O PRO A 118 3.752 -1.725 -3.349 1.00 0.00 O ATOM 762 CB PRO A 118 5.389 -4.348 -4.096 1.00 0.00 C ATOM 763 CG PRO A 118 4.123 -4.847 -4.662 1.00 0.00 C ATOM 764 CD PRO A 118 3.286 -5.248 -3.496 1.00 0.00 C ATOM 0 HA PRO A 118 5.743 -3.833 -1.991 1.00 0.00 H new ATOM 0 HB2 PRO A 118 5.862 -3.625 -4.760 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.103 -5.158 -3.946 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.628 -4.076 -5.252 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.299 -5.693 -5.327 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.223 -5.122 -3.701 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.438 -6.294 -3.231 1.00 0.00 H new ATOM 772 N LEU A 119 5.856 -1.463 -2.599 1.00 0.00 N ATOM 773 CA LEU A 119 5.887 0.002 -2.703 1.00 0.00 C ATOM 774 C LEU A 119 5.557 0.467 -4.118 1.00 0.00 C ATOM 775 O LEU A 119 5.088 1.577 -4.313 1.00 0.00 O ATOM 776 CB LEU A 119 7.259 0.550 -2.302 1.00 0.00 C ATOM 777 CG LEU A 119 7.798 0.122 -0.937 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.109 0.810 -0.644 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.795 0.363 0.175 1.00 0.00 C ATOM 0 H LEU A 119 6.724 -1.861 -2.241 1.00 0.00 H new ATOM 0 HA LEU A 119 5.130 0.386 -2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 119 7.980 0.250 -3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.209 1.639 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 119 7.973 -0.953 -0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.476 0.492 0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.838 0.545 -1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 119 8.961 1.890 -0.642 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.222 0.044 1.126 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.554 1.425 0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.887 -0.206 -0.024 1.00 0.00 H new ATOM 791 N LEU A 120 5.831 -0.399 -5.101 1.00 0.00 N ATOM 792 CA LEU A 120 5.534 -0.122 -6.502 1.00 0.00 C ATOM 793 C LEU A 120 4.029 0.010 -6.713 1.00 0.00 C ATOM 794 O LEU A 120 3.569 0.693 -7.618 1.00 0.00 O ATOM 795 CB LEU A 120 6.135 -1.228 -7.413 1.00 0.00 C ATOM 796 CG LEU A 120 5.449 -2.609 -7.439 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.345 -2.645 -8.480 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.456 -3.710 -7.691 1.00 0.00 C ATOM 0 H LEU A 120 6.264 -1.309 -4.943 1.00 0.00 H new ATOM 0 HA LEU A 120 5.995 0.827 -6.776 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.150 -0.846 -8.434 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.172 -1.378 -7.113 1.00 0.00 H new ATOM 0 HG LEU A 120 5.000 -2.778 -6.460 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.876 -3.629 -8.479 1.00 0.00 H new ATOM 0 HD12 LEU A 120 3.598 -1.887 -8.244 1.00 0.00 H new ATOM 0 HD13 LEU A 120 4.767 -2.445 -9.465 1.00 0.00 H new ATOM 0 HD21 LEU A 120 5.946 -4.673 -7.704 1.00 0.00 H new ATOM 0 HD22 LEU A 120 6.944 -3.544 -8.652 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.205 -3.707 -6.899 1.00 0.00 H new ATOM 810 N ASN A 121 3.270 -0.646 -5.864 1.00 0.00 N ATOM 811 CA ASN A 121 1.830 -0.625 -5.962 1.00 0.00 C ATOM 812 C ASN A 121 1.282 0.570 -5.292 1.00 0.00 C ATOM 813 O ASN A 121 0.226 1.069 -5.670 1.00 0.00 O ATOM 814 CB ASN A 121 1.205 -1.895 -5.390 1.00 0.00 C ATOM 815 CG ASN A 121 1.206 -3.023 -6.364 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.155 -2.822 -7.575 1.00 0.00 O ATOM 817 ND2 ASN A 121 1.197 -4.200 -5.866 1.00 0.00 N ATOM 0 H ASN A 121 3.632 -1.205 -5.091 1.00 0.00 H new ATOM 0 HA ASN A 121 1.574 -0.582 -7.021 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.751 -2.193 -4.495 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.180 -1.685 -5.084 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.146 -5.013 -6.480 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.241 -4.326 -4.855 1.00 0.00 H new ATOM 824 N LEU A 122 2.018 1.065 -4.339 1.00 0.00 N ATOM 825 CA LEU A 122 1.590 2.201 -3.588 1.00 0.00 C ATOM 826 C LEU A 122 1.811 3.464 -4.380 1.00 0.00 C ATOM 827 O LEU A 122 2.903 3.722 -4.882 1.00 0.00 O ATOM 828 CB LEU A 122 2.360 2.285 -2.277 1.00 0.00 C ATOM 829 CG LEU A 122 2.250 1.089 -1.349 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.033 1.329 -0.082 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.811 0.801 -1.023 1.00 0.00 C ATOM 0 H LEU A 122 2.927 0.692 -4.064 1.00 0.00 H new ATOM 0 HA LEU A 122 0.527 2.092 -3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.413 2.441 -2.510 1.00 0.00 H new ATOM 0 HB3 LEU A 122 2.019 3.168 -1.737 1.00 0.00 H new ATOM 0 HG LEU A 122 2.670 0.222 -1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 122 2.943 0.461 0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.083 1.490 -0.328 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.640 2.209 0.427 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.754 -0.060 -0.357 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.368 1.668 -0.534 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.266 0.585 -1.942 1.00 0.00 H new ATOM 843 N LYS A 123 0.772 4.213 -4.516 1.00 0.00 N ATOM 844 CA LYS A 123 0.804 5.501 -5.155 1.00 0.00 C ATOM 845 C LYS A 123 0.481 6.536 -4.102 1.00 0.00 C ATOM 846 O LYS A 123 -0.220 6.221 -3.157 1.00 0.00 O ATOM 847 CB LYS A 123 -0.227 5.548 -6.292 1.00 0.00 C ATOM 848 CG LYS A 123 -0.041 4.458 -7.340 1.00 0.00 C ATOM 849 CD LYS A 123 1.341 4.534 -7.986 1.00 0.00 C ATOM 850 CE LYS A 123 1.520 3.471 -9.052 1.00 0.00 C ATOM 851 NZ LYS A 123 1.441 2.095 -8.515 1.00 0.00 N ATOM 0 H LYS A 123 -0.153 3.947 -4.179 1.00 0.00 H new ATOM 0 HA LYS A 123 1.785 5.696 -5.588 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.227 5.462 -5.866 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.171 6.521 -6.780 1.00 0.00 H new ATOM 0 HG2 LYS A 123 -0.174 3.480 -6.877 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -0.809 4.555 -8.108 1.00 0.00 H new ATOM 0 HD2 LYS A 123 1.483 5.520 -8.428 1.00 0.00 H new ATOM 0 HD3 LYS A 123 2.108 4.415 -7.221 1.00 0.00 H new ATOM 0 HE2 LYS A 123 0.756 3.600 -9.818 1.00 0.00 H new ATOM 0 HE3 LYS A 123 2.486 3.611 -9.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 2.379 1.648 -8.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 1.125 2.126 -7.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 0.764 1.541 -9.077 1.00 0.00 H new ATOM 865 N PRO A 124 0.986 7.757 -4.206 1.00 0.00 N ATOM 866 CA PRO A 124 0.688 8.794 -3.218 1.00 0.00 C ATOM 867 C PRO A 124 -0.748 9.274 -3.353 1.00 0.00 C ATOM 868 O PRO A 124 -1.302 9.270 -4.458 1.00 0.00 O ATOM 869 CB PRO A 124 1.672 9.914 -3.572 1.00 0.00 C ATOM 870 CG PRO A 124 1.961 9.724 -5.025 1.00 0.00 C ATOM 871 CD PRO A 124 1.874 8.245 -5.283 1.00 0.00 C ATOM 0 HA PRO A 124 0.790 8.445 -2.190 1.00 0.00 H new ATOM 0 HB2 PRO A 124 1.239 10.896 -3.380 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.582 9.844 -2.975 1.00 0.00 H new ATOM 0 HG2 PRO A 124 1.243 10.269 -5.639 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.950 10.105 -5.278 1.00 0.00 H new ATOM 0 HD2 PRO A 124 1.462 8.033 -6.270 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.855 7.772 -5.239 1.00 0.00 H new ATOM 879 N VAL A 125 -1.369 9.642 -2.253 1.00 0.00 N ATOM 880 CA VAL A 125 -2.711 10.162 -2.320 1.00 0.00 C ATOM 881 C VAL A 125 -2.636 11.611 -2.741 1.00 0.00 C ATOM 882 O VAL A 125 -2.266 12.489 -1.947 1.00 0.00 O ATOM 883 CB VAL A 125 -3.492 10.053 -0.973 1.00 0.00 C ATOM 884 CG1 VAL A 125 -4.892 10.651 -1.101 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.599 8.614 -0.537 1.00 0.00 C ATOM 0 H VAL A 125 -0.970 9.591 -1.316 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.261 9.558 -3.042 1.00 0.00 H new ATOM 0 HB VAL A 125 -2.936 10.616 -0.223 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.414 10.562 -0.148 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -4.815 11.703 -1.375 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.447 10.115 -1.871 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -4.147 8.559 0.404 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -4.128 8.041 -1.299 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.600 8.200 -0.400 1.00 0.00 H new ATOM 895 N GLU A 126 -2.891 11.852 -3.987 1.00 0.00 N ATOM 896 CA GLU A 126 -2.891 13.181 -4.487 1.00 0.00 C ATOM 897 C GLU A 126 -4.245 13.784 -4.255 1.00 0.00 C ATOM 898 O GLU A 126 -5.249 13.286 -4.751 1.00 0.00 O ATOM 899 CB GLU A 126 -2.536 13.228 -5.958 1.00 0.00 C ATOM 900 CG GLU A 126 -1.153 12.714 -6.284 1.00 0.00 C ATOM 901 CD GLU A 126 -0.808 12.943 -7.719 1.00 0.00 C ATOM 902 OE1 GLU A 126 -0.470 14.102 -8.078 1.00 0.00 O ATOM 903 OE2 GLU A 126 -0.866 11.998 -8.524 1.00 0.00 O ATOM 0 H GLU A 126 -3.104 11.135 -4.680 1.00 0.00 H new ATOM 0 HA GLU A 126 -2.130 13.754 -3.957 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -3.268 12.643 -6.515 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -2.619 14.257 -6.306 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -0.420 13.211 -5.649 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -1.098 11.648 -6.061 1.00 0.00 H new ATOM 910 N GLU A 127 -4.281 14.830 -3.495 1.00 0.00 N ATOM 911 CA GLU A 127 -5.528 15.476 -3.165 1.00 0.00 C ATOM 912 C GLU A 127 -5.703 16.732 -3.988 1.00 0.00 C ATOM 913 O GLU A 127 -6.679 17.474 -3.842 1.00 0.00 O ATOM 914 CB GLU A 127 -5.599 15.768 -1.674 1.00 0.00 C ATOM 915 CG GLU A 127 -4.450 16.610 -1.148 1.00 0.00 C ATOM 916 CD GLU A 127 -4.618 16.946 0.301 1.00 0.00 C ATOM 917 OE1 GLU A 127 -4.175 16.167 1.167 1.00 0.00 O ATOM 918 OE2 GLU A 127 -5.210 17.994 0.606 1.00 0.00 O ATOM 0 H GLU A 127 -3.456 15.266 -3.083 1.00 0.00 H new ATOM 0 HA GLU A 127 -6.350 14.803 -3.408 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -6.537 16.280 -1.460 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -5.620 14.823 -1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -3.512 16.072 -1.289 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -4.380 17.530 -1.728 1.00 0.00 H new ATOM 925 N GLY A 128 -4.788 16.926 -4.860 1.00 0.00 N ATOM 926 CA GLY A 128 -4.751 18.064 -5.700 1.00 0.00 C ATOM 927 C GLY A 128 -3.439 18.078 -6.382 1.00 0.00 C ATOM 928 O GLY A 128 -2.887 16.988 -6.595 1.00 0.00 O ATOM 929 OXT GLY A 128 -2.911 19.155 -6.690 1.00 0.00 O ATOM 0 H GLY A 128 -4.017 16.276 -5.015 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -5.560 18.027 -6.429 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -4.888 18.974 -5.117 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.674 -1.984 -0.935 1.00 0.00 C HETATM 935 C2 DA2 A1129 -10.051 -3.723 0.818 1.00 0.00 C HETATM 936 N DA2 A1129 -14.195 -5.994 4.361 1.00 0.00 N HETATM 937 CA DA2 A1129 -14.679 -6.139 2.990 1.00 0.00 C HETATM 938 CB DA2 A1129 -14.164 -4.997 2.107 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.535 -5.108 0.624 1.00 0.00 C HETATM 940 CD DA2 A1129 -14.046 -3.906 -0.131 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.619 -3.727 0.076 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.839 -2.911 -0.563 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.290 -2.134 -1.510 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.573 -2.876 -0.246 1.00 0.00 N HETATM 945 C DA2 A1129 -14.200 -7.454 2.471 1.00 0.00 C HETATM 946 O DA2 A1129 -15.033 -8.300 2.105 1.00 0.00 O HETATM 947 OXT DA2 A1129 -12.986 -7.681 2.491 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.117 -2.567 -2.417 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -14.099 -6.013 0.201 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.616 -5.196 0.519 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.254 -4.027 -1.194 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.583 -3.017 0.200 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -14.553 -4.055 2.494 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -13.078 -4.953 2.192 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.275 -4.375 0.417 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.629 -3.099 1.606 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.858 -4.330 1.229 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.236 -1.286 -0.221 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.882 -2.562 -1.411 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.224 -1.428 -1.695 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.186 -4.302 0.798 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -14.455 -6.681 5.069 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -13.597 -5.206 4.610 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.768 -6.099 2.974 1.00 0.00 H new