USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=15 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 2MR HXT : A1129 2MR OXT : A1129 2MR C :(short bond) USER MOD Set 1.1: A 117 THR OG1 : rot 80:sc= -0.493 USER MOD Set 1.2: A 121 ASN : amide:sc= -1.78 X(o=-2.3,f=-2.3!) USER MOD Set 2.1: A 80 MET CE :methyl 157:sc= -0.146 (180deg=-0.68) USER MOD Set 2.2: A 89 CYS SG : rot 180:sc= 0 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 : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 THR OG1 : rot -27:sc= 0.32 USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=0) 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+ -173:sc= 1.29 (180deg=1.13) USER MOD Single : A 79 CYS SG : rot -8:sc= -1.39! USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.21) USER MOD Single : A 90 TYR OH : rot -10:sc= 0.0372 USER MOD Single : A 101 ASN : amide:sc= 0.979 K(o=0.98,f=-0.29) USER MOD Single : A 103 THR OG1 : rot 180:sc= -0.086 USER MOD Single : A 107 THR OG1 : rot 180:sc= -0.34 USER MOD Single : A 111 TYR OH : rot -130:sc= 0.355 USER MOD Single : A 113 ASN : amide:sc= -1.75 X(o=-1.8,f=-1.9) USER MOD Single : A 123 LYS NZ :NH3+ -165:sc= -0.0251 (180deg=-0.261) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 18.619 -3.096 1.262 1.00 0.00 N ATOM 2 CA ALA A 65 17.988 -4.084 0.402 1.00 0.00 C ATOM 3 C ALA A 65 18.800 -4.211 -0.855 1.00 0.00 C ATOM 4 O ALA A 65 19.640 -3.345 -1.135 1.00 0.00 O ATOM 5 CB ALA A 65 16.553 -3.692 0.087 1.00 0.00 C ATOM 0 HA ALA A 65 17.953 -5.046 0.913 1.00 0.00 H new ATOM 0 HB1 ALA A 65 16.103 -4.447 -0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 65 15.984 -3.620 1.014 1.00 0.00 H new ATOM 0 HB3 ALA A 65 16.542 -2.728 -0.421 1.00 0.00 H new ATOM 13 N SER A 66 18.569 -5.266 -1.616 1.00 0.00 N ATOM 14 CA SER A 66 19.329 -5.508 -2.816 1.00 0.00 C ATOM 15 C SER A 66 18.973 -4.495 -3.913 1.00 0.00 C ATOM 16 O SER A 66 19.858 -3.865 -4.501 1.00 0.00 O ATOM 17 CB SER A 66 19.104 -6.941 -3.297 1.00 0.00 C ATOM 18 OG SER A 66 19.404 -7.886 -2.260 1.00 0.00 O ATOM 0 H SER A 66 17.856 -5.968 -1.418 1.00 0.00 H new ATOM 0 HA SER A 66 20.387 -5.380 -2.587 1.00 0.00 H new ATOM 0 HB2 SER A 66 18.069 -7.063 -3.616 1.00 0.00 H new ATOM 0 HB3 SER A 66 19.731 -7.139 -4.166 1.00 0.00 H new ATOM 0 HG SER A 66 19.251 -8.795 -2.592 1.00 0.00 H new ATOM 24 N THR A 67 17.698 -4.315 -4.158 1.00 0.00 N ATOM 25 CA THR A 67 17.246 -3.407 -5.183 1.00 0.00 C ATOM 26 C THR A 67 16.553 -2.199 -4.541 1.00 0.00 C ATOM 27 O THR A 67 15.891 -2.344 -3.494 1.00 0.00 O ATOM 28 CB THR A 67 16.278 -4.136 -6.151 1.00 0.00 C ATOM 29 OG1 THR A 67 15.222 -4.771 -5.399 1.00 0.00 O ATOM 30 CG2 THR A 67 17.012 -5.195 -6.968 1.00 0.00 C ATOM 0 H THR A 67 16.949 -4.791 -3.656 1.00 0.00 H new ATOM 0 HA THR A 67 18.106 -3.055 -5.753 1.00 0.00 H new ATOM 0 HB THR A 67 15.861 -3.394 -6.832 1.00 0.00 H new ATOM 0 HG1 THR A 67 14.612 -5.229 -6.014 1.00 0.00 H new ATOM 0 HG21 THR A 67 16.309 -5.690 -7.638 1.00 0.00 H new ATOM 0 HG22 THR A 67 17.799 -4.721 -7.554 1.00 0.00 H new ATOM 0 HG23 THR A 67 17.453 -5.932 -6.296 1.00 0.00 H new ATOM 38 N GLN A 68 16.731 -1.020 -5.111 1.00 0.00 N ATOM 39 CA GLN A 68 16.074 0.150 -4.608 1.00 0.00 C ATOM 40 C GLN A 68 14.709 0.265 -5.270 1.00 0.00 C ATOM 41 O GLN A 68 14.622 0.268 -6.507 1.00 0.00 O ATOM 42 CB GLN A 68 16.889 1.419 -4.894 1.00 0.00 C ATOM 43 CG GLN A 68 16.216 2.676 -4.371 1.00 0.00 C ATOM 44 CD GLN A 68 16.949 3.954 -4.715 1.00 0.00 C ATOM 45 OE1 GLN A 68 17.813 4.413 -3.970 1.00 0.00 O ATOM 46 NE2 GLN A 68 16.598 4.555 -5.828 1.00 0.00 N ATOM 0 H GLN A 68 17.327 -0.858 -5.922 1.00 0.00 H new ATOM 0 HA GLN A 68 15.972 0.055 -3.527 1.00 0.00 H new ATOM 0 HB2 GLN A 68 17.875 1.323 -4.439 1.00 0.00 H new ATOM 0 HB3 GLN A 68 17.042 1.514 -5.969 1.00 0.00 H new ATOM 0 HG2 GLN A 68 15.205 2.729 -4.774 1.00 0.00 H new ATOM 0 HG3 GLN A 68 16.124 2.602 -3.287 1.00 0.00 H new ATOM 0 HE21 GLN A 68 15.877 4.146 -6.423 1.00 0.00 H new ATOM 0 HE22 GLN A 68 17.046 5.431 -6.098 1.00 0.00 H new ATOM 55 N PRO A 69 13.630 0.325 -4.472 1.00 0.00 N ATOM 56 CA PRO A 69 12.271 0.490 -4.991 1.00 0.00 C ATOM 57 C PRO A 69 12.147 1.739 -5.853 1.00 0.00 C ATOM 58 O PRO A 69 12.646 2.816 -5.490 1.00 0.00 O ATOM 59 CB PRO A 69 11.421 0.639 -3.729 1.00 0.00 C ATOM 60 CG PRO A 69 12.203 -0.051 -2.679 1.00 0.00 C ATOM 61 CD PRO A 69 13.640 0.214 -3.003 1.00 0.00 C ATOM 0 HA PRO A 69 11.970 -0.343 -5.626 1.00 0.00 H new ATOM 0 HB2 PRO A 69 11.259 1.688 -3.480 1.00 0.00 H new ATOM 0 HB3 PRO A 69 10.438 0.186 -3.856 1.00 0.00 H new ATOM 0 HG2 PRO A 69 11.949 0.328 -1.689 1.00 0.00 H new ATOM 0 HG3 PRO A 69 11.994 -1.121 -2.674 1.00 0.00 H new ATOM 0 HD2 PRO A 69 13.999 1.129 -2.531 1.00 0.00 H new ATOM 0 HD3 PRO A 69 14.287 -0.595 -2.663 1.00 0.00 H new ATOM 69 N THR A 70 11.492 1.599 -6.982 1.00 0.00 N ATOM 70 CA THR A 70 11.309 2.694 -7.908 1.00 0.00 C ATOM 71 C THR A 70 10.231 3.656 -7.408 1.00 0.00 C ATOM 72 O THR A 70 10.060 4.748 -7.949 1.00 0.00 O ATOM 73 CB THR A 70 10.995 2.192 -9.359 1.00 0.00 C ATOM 74 OG1 THR A 70 10.869 3.295 -10.272 1.00 0.00 O ATOM 75 CG2 THR A 70 9.725 1.357 -9.405 1.00 0.00 C ATOM 0 H THR A 70 11.070 0.721 -7.285 1.00 0.00 H new ATOM 0 HA THR A 70 12.253 3.237 -7.958 1.00 0.00 H new ATOM 0 HB THR A 70 11.835 1.566 -9.662 1.00 0.00 H new ATOM 0 HG1 THR A 70 10.583 4.094 -9.782 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.542 1.028 -10.428 1.00 0.00 H new ATOM 0 HG22 THR A 70 9.838 0.486 -8.759 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.882 1.957 -9.061 1.00 0.00 H new ATOM 83 N HIS A 71 9.525 3.242 -6.385 1.00 0.00 N ATOM 84 CA HIS A 71 8.508 4.051 -5.767 1.00 0.00 C ATOM 85 C HIS A 71 9.038 4.589 -4.451 1.00 0.00 C ATOM 86 O HIS A 71 9.472 3.821 -3.589 1.00 0.00 O ATOM 87 CB HIS A 71 7.246 3.225 -5.505 1.00 0.00 C ATOM 88 CG HIS A 71 6.541 2.717 -6.724 1.00 0.00 C ATOM 89 ND1 HIS A 71 6.647 1.427 -7.193 1.00 0.00 N ATOM 90 CD2 HIS A 71 5.672 3.343 -7.552 1.00 0.00 C ATOM 91 CE1 HIS A 71 5.863 1.309 -8.257 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.242 2.447 -8.523 1.00 0.00 N ATOM 0 H HIS A 71 9.643 2.325 -5.955 1.00 0.00 H new ATOM 0 HA HIS A 71 8.253 4.873 -6.437 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.514 2.373 -4.881 1.00 0.00 H new ATOM 0 HB3 HIS A 71 6.548 3.834 -4.930 1.00 0.00 H new ATOM 0 HD2 HIS A 71 5.362 4.374 -7.471 1.00 0.00 H new ATOM 0 HE1 HIS A 71 5.747 0.402 -8.831 1.00 0.00 H new ATOM 0 HE2 HIS A 71 4.585 2.628 -9.282 1.00 0.00 H new ATOM 100 N SER A 72 9.043 5.879 -4.312 1.00 0.00 N ATOM 101 CA SER A 72 9.484 6.510 -3.100 1.00 0.00 C ATOM 102 C SER A 72 8.279 6.835 -2.213 1.00 0.00 C ATOM 103 O SER A 72 7.403 7.632 -2.584 1.00 0.00 O ATOM 104 CB SER A 72 10.259 7.772 -3.440 1.00 0.00 C ATOM 105 OG SER A 72 11.322 7.487 -4.344 1.00 0.00 O ATOM 0 H SER A 72 8.741 6.529 -5.037 1.00 0.00 H new ATOM 0 HA SER A 72 10.139 5.833 -2.552 1.00 0.00 H new ATOM 0 HB2 SER A 72 9.588 8.508 -3.882 1.00 0.00 H new ATOM 0 HB3 SER A 72 10.660 8.214 -2.528 1.00 0.00 H new ATOM 0 HG SER A 72 11.806 8.314 -4.550 1.00 0.00 H new ATOM 111 N TRP A 73 8.212 6.189 -1.076 1.00 0.00 N ATOM 112 CA TRP A 73 7.119 6.366 -0.159 1.00 0.00 C ATOM 113 C TRP A 73 7.598 6.857 1.188 1.00 0.00 C ATOM 114 O TRP A 73 8.745 6.611 1.567 1.00 0.00 O ATOM 115 CB TRP A 73 6.368 5.061 -0.007 1.00 0.00 C ATOM 116 CG TRP A 73 5.715 4.628 -1.269 1.00 0.00 C ATOM 117 CD1 TRP A 73 6.056 3.573 -2.051 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.626 5.280 -1.915 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.207 3.503 -3.129 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.328 4.551 -3.072 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.865 6.409 -1.611 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.302 4.916 -3.934 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.855 6.774 -2.459 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.578 6.032 -3.611 1.00 0.00 C ATOM 0 H TRP A 73 8.918 5.523 -0.761 1.00 0.00 H new ATOM 0 HA TRP A 73 6.451 7.125 -0.566 1.00 0.00 H new ATOM 0 HB2 TRP A 73 7.058 4.285 0.325 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.612 5.170 0.770 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.871 2.892 -1.856 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.228 2.786 -3.854 1.00 0.00 H new ATOM 0 HE3 TRP A 73 4.070 6.985 -0.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 3.084 4.343 -4.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.263 7.649 -2.235 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.775 6.346 -4.261 1.00 0.00 H new ATOM 135 N LYS A 74 6.752 7.582 1.888 1.00 0.00 N ATOM 136 CA LYS A 74 7.063 8.051 3.224 1.00 0.00 C ATOM 137 C LYS A 74 5.873 7.818 4.147 1.00 0.00 C ATOM 138 O LYS A 74 4.758 7.572 3.681 1.00 0.00 O ATOM 139 CB LYS A 74 7.406 9.539 3.231 1.00 0.00 C ATOM 140 CG LYS A 74 6.271 10.430 2.750 1.00 0.00 C ATOM 141 CD LYS A 74 6.544 11.897 3.014 1.00 0.00 C ATOM 142 CE LYS A 74 6.485 12.223 4.500 1.00 0.00 C ATOM 143 NZ LYS A 74 6.727 13.650 4.751 1.00 0.00 N ATOM 0 H LYS A 74 5.832 7.863 1.550 1.00 0.00 H new ATOM 0 HA LYS A 74 7.930 7.491 3.574 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.684 9.834 4.243 1.00 0.00 H new ATOM 0 HB3 LYS A 74 8.279 9.705 2.600 1.00 0.00 H new ATOM 0 HG2 LYS A 74 6.119 10.277 1.682 1.00 0.00 H new ATOM 0 HG3 LYS A 74 5.346 10.139 3.248 1.00 0.00 H new ATOM 0 HD2 LYS A 74 7.527 12.160 2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 74 5.814 12.505 2.479 1.00 0.00 H new ATOM 0 HE2 LYS A 74 5.508 11.944 4.896 1.00 0.00 H new ATOM 0 HE3 LYS A 74 7.227 11.628 5.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 6.679 13.836 5.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 7.669 13.910 4.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 6.004 14.216 4.262 1.00 0.00 H new ATOM 157 N VAL A 75 6.128 7.852 5.434 1.00 0.00 N ATOM 158 CA VAL A 75 5.091 7.763 6.442 1.00 0.00 C ATOM 159 C VAL A 75 4.185 8.993 6.328 1.00 0.00 C ATOM 160 O VAL A 75 4.679 10.124 6.229 1.00 0.00 O ATOM 161 CB VAL A 75 5.705 7.683 7.869 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.624 7.627 8.936 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.629 6.477 7.989 1.00 0.00 C ATOM 0 H VAL A 75 7.069 7.943 5.817 1.00 0.00 H new ATOM 0 HA VAL A 75 4.511 6.855 6.277 1.00 0.00 H new ATOM 0 HB VAL A 75 6.288 8.590 8.029 1.00 0.00 H new ATOM 0 HG11 VAL A 75 5.088 7.572 9.921 1.00 0.00 H new ATOM 0 HG12 VAL A 75 4.006 8.523 8.875 1.00 0.00 H new ATOM 0 HG13 VAL A 75 4.002 6.746 8.778 1.00 0.00 H new ATOM 0 HG21 VAL A 75 7.048 6.439 8.994 1.00 0.00 H new ATOM 0 HG22 VAL A 75 6.064 5.565 7.797 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.437 6.564 7.262 1.00 0.00 H new ATOM 173 N GLY A 76 2.892 8.774 6.303 1.00 0.00 N ATOM 174 CA GLY A 76 1.962 9.868 6.191 1.00 0.00 C ATOM 175 C GLY A 76 1.695 10.239 4.754 1.00 0.00 C ATOM 176 O GLY A 76 1.207 11.344 4.462 1.00 0.00 O ATOM 0 H GLY A 76 2.463 7.850 6.359 1.00 0.00 H new ATOM 0 HA2 GLY A 76 1.024 9.597 6.676 1.00 0.00 H new ATOM 0 HA3 GLY A 76 2.356 10.735 6.722 1.00 0.00 H new ATOM 180 N ASP A 77 2.026 9.344 3.847 1.00 0.00 N ATOM 181 CA ASP A 77 1.777 9.582 2.432 1.00 0.00 C ATOM 182 C ASP A 77 0.535 8.864 2.061 1.00 0.00 C ATOM 183 O ASP A 77 0.170 7.858 2.700 1.00 0.00 O ATOM 184 CB ASP A 77 2.871 9.008 1.559 1.00 0.00 C ATOM 185 CG ASP A 77 3.194 9.863 0.333 1.00 0.00 C ATOM 186 OD1 ASP A 77 2.267 10.414 -0.302 1.00 0.00 O ATOM 187 OD2 ASP A 77 4.389 9.986 -0.032 1.00 0.00 O ATOM 0 H ASP A 77 2.466 8.448 4.058 1.00 0.00 H new ATOM 0 HA ASP A 77 1.718 10.660 2.281 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.775 8.889 2.156 1.00 0.00 H new ATOM 0 HB3 ASP A 77 2.575 8.013 1.228 1.00 0.00 H new ATOM 192 N LYS A 78 -0.086 9.318 1.051 1.00 0.00 N ATOM 193 CA LYS A 78 -1.244 8.685 0.564 1.00 0.00 C ATOM 194 C LYS A 78 -0.852 7.840 -0.606 1.00 0.00 C ATOM 195 O LYS A 78 -0.169 8.297 -1.513 1.00 0.00 O ATOM 196 CB LYS A 78 -2.298 9.711 0.145 1.00 0.00 C ATOM 197 CG LYS A 78 -2.971 10.448 1.288 1.00 0.00 C ATOM 198 CD LYS A 78 -3.957 9.555 2.015 1.00 0.00 C ATOM 199 CE LYS A 78 -4.687 10.311 3.104 1.00 0.00 C ATOM 200 NZ LYS A 78 -5.793 9.518 3.669 1.00 0.00 N ATOM 0 H LYS A 78 0.196 10.149 0.531 1.00 0.00 H new ATOM 0 HA LYS A 78 -1.682 8.070 1.350 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -1.829 10.443 -0.512 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.064 9.203 -0.440 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -2.216 10.805 1.988 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -3.489 11.326 0.902 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -4.678 9.152 1.304 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.429 8.706 2.450 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -3.987 10.575 3.896 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -5.078 11.245 2.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -6.343 10.108 4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.411 9.187 2.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -5.407 8.699 4.180 1.00 0.00 H new ATOM 214 N CYS A 79 -1.263 6.639 -0.586 1.00 0.00 N ATOM 215 CA CYS A 79 -1.002 5.746 -1.654 1.00 0.00 C ATOM 216 C CYS A 79 -2.241 4.966 -1.942 1.00 0.00 C ATOM 217 O CYS A 79 -3.252 5.105 -1.245 1.00 0.00 O ATOM 218 CB CYS A 79 0.134 4.800 -1.284 1.00 0.00 C ATOM 219 SG CYS A 79 -0.161 3.820 0.219 1.00 0.00 S ATOM 0 H CYS A 79 -1.800 6.233 0.181 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.706 6.310 -2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.310 4.120 -2.117 1.00 0.00 H new ATOM 0 HB3 CYS A 79 1.046 5.382 -1.150 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.238 4.246 0.810 1.00 0.00 H new ATOM 225 N MET A 80 -2.204 4.199 -2.961 1.00 0.00 N ATOM 226 CA MET A 80 -3.270 3.317 -3.229 1.00 0.00 C ATOM 227 C MET A 80 -2.720 1.958 -3.091 1.00 0.00 C ATOM 228 O MET A 80 -1.671 1.651 -3.662 1.00 0.00 O ATOM 229 CB MET A 80 -3.877 3.517 -4.613 1.00 0.00 C ATOM 230 CG MET A 80 -4.210 4.956 -4.911 1.00 0.00 C ATOM 231 SD MET A 80 -5.293 5.177 -6.327 1.00 0.00 S ATOM 232 CE MET A 80 -6.808 4.427 -5.709 1.00 0.00 C ATOM 0 H MET A 80 -1.436 4.164 -3.632 1.00 0.00 H new ATOM 0 HA MET A 80 -4.087 3.502 -2.532 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.180 3.148 -5.365 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.783 2.916 -4.696 1.00 0.00 H new ATOM 0 HG2 MET A 80 -4.681 5.398 -4.033 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.284 5.504 -5.086 1.00 0.00 H new ATOM 0 HE1 MET A 80 -7.661 4.824 -6.259 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.760 3.346 -5.844 1.00 0.00 H new ATOM 0 HE3 MET A 80 -6.921 4.656 -4.649 1.00 0.00 H new ATOM 242 N ALA A 81 -3.382 1.166 -2.343 1.00 0.00 N ATOM 243 CA ALA A 81 -2.927 -0.145 -2.064 1.00 0.00 C ATOM 244 C ALA A 81 -3.914 -1.105 -2.598 1.00 0.00 C ATOM 245 O ALA A 81 -5.108 -0.789 -2.694 1.00 0.00 O ATOM 246 CB ALA A 81 -2.784 -0.334 -0.569 1.00 0.00 C ATOM 0 H ALA A 81 -4.268 1.409 -1.899 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.955 -0.309 -2.530 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.434 -1.345 -0.362 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.065 0.386 -0.178 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.750 -0.179 -0.089 1.00 0.00 H new ATOM 252 N VAL A 82 -3.444 -2.237 -2.984 1.00 0.00 N ATOM 253 CA VAL A 82 -4.299 -3.259 -3.473 1.00 0.00 C ATOM 254 C VAL A 82 -4.755 -4.058 -2.288 1.00 0.00 C ATOM 255 O VAL A 82 -3.938 -4.690 -1.625 1.00 0.00 O ATOM 256 CB VAL A 82 -3.562 -4.176 -4.485 1.00 0.00 C ATOM 257 CG1 VAL A 82 -4.487 -5.260 -5.019 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.985 -3.355 -5.635 1.00 0.00 C ATOM 0 H VAL A 82 -2.454 -2.482 -2.970 1.00 0.00 H new ATOM 0 HA VAL A 82 -5.145 -2.818 -4.000 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.741 -4.661 -3.958 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.943 -5.887 -5.726 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -4.845 -5.873 -4.192 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -5.336 -4.798 -5.523 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -2.472 -4.017 -6.333 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.792 -2.836 -6.153 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.278 -2.625 -5.242 1.00 0.00 H new ATOM 268 N TRP A 83 -6.036 -3.986 -2.001 1.00 0.00 N ATOM 269 CA TRP A 83 -6.605 -4.693 -0.891 1.00 0.00 C ATOM 270 C TRP A 83 -6.503 -6.145 -1.182 1.00 0.00 C ATOM 271 O TRP A 83 -7.143 -6.627 -2.117 1.00 0.00 O ATOM 272 CB TRP A 83 -8.071 -4.315 -0.702 1.00 0.00 C ATOM 273 CG TRP A 83 -8.650 -4.765 0.618 1.00 0.00 C ATOM 274 CD1 TRP A 83 -7.976 -4.915 1.786 1.00 0.00 C ATOM 275 CD2 TRP A 83 -10.018 -5.074 0.917 1.00 0.00 C ATOM 276 NE1 TRP A 83 -8.817 -5.308 2.781 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.077 -5.408 2.285 1.00 0.00 C ATOM 278 CE3 TRP A 83 -11.193 -5.104 0.174 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.261 -5.768 2.918 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.369 -5.459 0.808 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.389 -5.785 2.166 1.00 0.00 C ATOM 0 H TRP A 83 -6.707 -3.434 -2.535 1.00 0.00 H new ATOM 0 HA TRP A 83 -6.070 -4.437 0.023 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.171 -3.233 -0.782 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.656 -4.750 -1.512 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -6.917 -4.746 1.909 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -8.544 -5.497 3.745 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -11.187 -4.855 -0.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.282 -6.024 3.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.289 -5.485 0.243 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.326 -6.057 2.628 1.00 0.00 H new ATOM 292 N SER A 84 -5.738 -6.836 -0.389 1.00 0.00 N ATOM 293 CA SER A 84 -5.454 -8.244 -0.602 1.00 0.00 C ATOM 294 C SER A 84 -6.743 -9.098 -0.561 1.00 0.00 C ATOM 295 O SER A 84 -6.780 -10.224 -1.061 1.00 0.00 O ATOM 296 CB SER A 84 -4.416 -8.725 0.430 1.00 0.00 C ATOM 297 OG SER A 84 -3.948 -10.043 0.149 1.00 0.00 O ATOM 0 H SER A 84 -5.284 -6.443 0.436 1.00 0.00 H new ATOM 0 HA SER A 84 -5.034 -8.369 -1.600 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.571 -8.036 0.442 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.859 -8.703 1.426 1.00 0.00 H new ATOM 0 HG SER A 84 -3.291 -10.308 0.826 1.00 0.00 H new ATOM 303 N GLU A 85 -7.804 -8.539 -0.011 1.00 0.00 N ATOM 304 CA GLU A 85 -9.055 -9.248 0.086 1.00 0.00 C ATOM 305 C GLU A 85 -9.836 -9.181 -1.214 1.00 0.00 C ATOM 306 O GLU A 85 -10.439 -10.166 -1.636 1.00 0.00 O ATOM 307 CB GLU A 85 -9.902 -8.662 1.186 1.00 0.00 C ATOM 308 CG GLU A 85 -9.252 -8.668 2.550 1.00 0.00 C ATOM 309 CD GLU A 85 -8.944 -10.048 3.056 1.00 0.00 C ATOM 310 OE1 GLU A 85 -9.822 -10.671 3.688 1.00 0.00 O ATOM 311 OE2 GLU A 85 -7.832 -10.529 2.850 1.00 0.00 O ATOM 0 H GLU A 85 -7.819 -7.595 0.374 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.820 -10.290 0.304 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -10.156 -7.635 0.923 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.838 -9.218 1.241 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.329 -8.090 2.507 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -9.910 -8.167 3.260 1.00 0.00 H new ATOM 318 N ASP A 86 -9.812 -8.034 -1.857 1.00 0.00 N ATOM 319 CA ASP A 86 -10.671 -7.817 -3.032 1.00 0.00 C ATOM 320 C ASP A 86 -9.868 -7.734 -4.327 1.00 0.00 C ATOM 321 O ASP A 86 -10.389 -7.957 -5.409 1.00 0.00 O ATOM 322 CB ASP A 86 -11.451 -6.531 -2.826 1.00 0.00 C ATOM 323 CG ASP A 86 -12.507 -6.288 -3.855 1.00 0.00 C ATOM 324 OD1 ASP A 86 -13.629 -6.783 -3.688 1.00 0.00 O ATOM 325 OD2 ASP A 86 -12.256 -5.563 -4.810 1.00 0.00 O ATOM 0 H ASP A 86 -9.223 -7.241 -1.603 1.00 0.00 H new ATOM 0 HA ASP A 86 -11.344 -8.669 -3.129 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.917 -6.555 -1.841 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.755 -5.692 -2.829 1.00 0.00 H new ATOM 330 N GLY A 87 -8.594 -7.462 -4.200 1.00 0.00 N ATOM 331 CA GLY A 87 -7.720 -7.372 -5.360 1.00 0.00 C ATOM 332 C GLY A 87 -7.812 -6.045 -6.103 1.00 0.00 C ATOM 333 O GLY A 87 -7.353 -5.934 -7.239 1.00 0.00 O ATOM 0 H GLY A 87 -8.131 -7.297 -3.306 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -6.690 -7.526 -5.039 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -7.964 -8.180 -6.049 1.00 0.00 H new ATOM 337 N GLN A 88 -8.399 -5.048 -5.482 1.00 0.00 N ATOM 338 CA GLN A 88 -8.541 -3.730 -6.105 1.00 0.00 C ATOM 339 C GLN A 88 -7.745 -2.689 -5.362 1.00 0.00 C ATOM 340 O GLN A 88 -7.299 -2.938 -4.244 1.00 0.00 O ATOM 341 CB GLN A 88 -10.000 -3.318 -6.216 1.00 0.00 C ATOM 342 CG GLN A 88 -10.799 -4.128 -7.208 1.00 0.00 C ATOM 343 CD GLN A 88 -10.336 -3.950 -8.635 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.816 -3.074 -9.339 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.426 -4.768 -9.084 1.00 0.00 N ATOM 0 H GLN A 88 -8.791 -5.114 -4.543 1.00 0.00 H new ATOM 0 HA GLN A 88 -8.141 -3.804 -7.116 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -10.466 -3.405 -5.234 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -10.048 -2.267 -6.500 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.734 -5.183 -6.941 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.849 -3.845 -7.136 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -9.043 -5.490 -8.473 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -9.097 -4.686 -10.046 1.00 0.00 H new ATOM 354 N CYS A 89 -7.593 -1.524 -5.949 1.00 0.00 N ATOM 355 CA CYS A 89 -6.809 -0.472 -5.323 1.00 0.00 C ATOM 356 C CYS A 89 -7.704 0.527 -4.598 1.00 0.00 C ATOM 357 O CYS A 89 -8.747 0.954 -5.122 1.00 0.00 O ATOM 358 CB CYS A 89 -5.878 0.227 -6.328 1.00 0.00 C ATOM 359 SG CYS A 89 -6.700 1.047 -7.710 1.00 0.00 S ATOM 0 H CYS A 89 -7.997 -1.277 -6.853 1.00 0.00 H new ATOM 0 HA CYS A 89 -6.170 -0.945 -4.577 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.283 0.966 -5.792 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -5.184 -0.512 -6.728 1.00 0.00 H new ATOM 0 HG CYS A 89 -5.809 1.597 -8.480 1.00 0.00 H new ATOM 365 N TYR A 90 -7.305 0.869 -3.392 1.00 0.00 N ATOM 366 CA TYR A 90 -8.051 1.755 -2.503 1.00 0.00 C ATOM 367 C TYR A 90 -7.084 2.732 -1.861 1.00 0.00 C ATOM 368 O TYR A 90 -5.874 2.453 -1.819 1.00 0.00 O ATOM 369 CB TYR A 90 -8.755 0.937 -1.413 1.00 0.00 C ATOM 370 CG TYR A 90 -9.789 -0.048 -1.927 1.00 0.00 C ATOM 371 CD1 TYR A 90 -9.407 -1.283 -2.432 1.00 0.00 C ATOM 372 CD2 TYR A 90 -11.139 0.250 -1.900 1.00 0.00 C ATOM 373 CE1 TYR A 90 -10.330 -2.185 -2.895 1.00 0.00 C ATOM 374 CE2 TYR A 90 -12.072 -0.652 -2.362 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.661 -1.870 -2.862 1.00 0.00 C ATOM 376 OH TYR A 90 -12.596 -2.781 -3.318 1.00 0.00 O ATOM 0 H TYR A 90 -6.432 0.534 -2.986 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.804 2.297 -3.076 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -8.002 0.390 -0.846 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.240 1.623 -0.719 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -8.358 -1.540 -2.461 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -11.466 1.203 -1.511 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -10.008 -3.140 -3.284 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -13.123 -0.406 -2.333 1.00 0.00 H new ATOM 0 HH TYR A 90 -12.138 -3.523 -3.765 1.00 0.00 H new ATOM 386 N GLU A 91 -7.588 3.864 -1.377 1.00 0.00 N ATOM 387 CA GLU A 91 -6.735 4.871 -0.766 1.00 0.00 C ATOM 388 C GLU A 91 -6.282 4.386 0.594 1.00 0.00 C ATOM 389 O GLU A 91 -7.097 4.037 1.463 1.00 0.00 O ATOM 390 CB GLU A 91 -7.450 6.229 -0.591 1.00 0.00 C ATOM 391 CG GLU A 91 -6.515 7.320 -0.042 1.00 0.00 C ATOM 392 CD GLU A 91 -7.212 8.599 0.373 1.00 0.00 C ATOM 393 OE1 GLU A 91 -7.585 9.408 -0.494 1.00 0.00 O ATOM 394 OE2 GLU A 91 -7.351 8.842 1.584 1.00 0.00 O ATOM 0 H GLU A 91 -8.579 4.104 -1.397 1.00 0.00 H new ATOM 0 HA GLU A 91 -5.888 5.022 -1.435 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -7.853 6.550 -1.551 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.296 6.106 0.085 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -5.977 6.920 0.817 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -5.770 7.558 -0.802 1.00 0.00 H new ATOM 401 N ALA A 92 -5.009 4.356 0.776 1.00 0.00 N ATOM 402 CA ALA A 92 -4.440 3.922 2.000 1.00 0.00 C ATOM 403 C ALA A 92 -3.289 4.812 2.366 1.00 0.00 C ATOM 404 O ALA A 92 -2.531 5.248 1.498 1.00 0.00 O ATOM 405 CB ALA A 92 -3.982 2.495 1.872 1.00 0.00 C ATOM 0 H ALA A 92 -4.327 4.635 0.071 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.190 3.977 2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.546 2.167 2.815 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -4.833 1.860 1.626 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.235 2.422 1.082 1.00 0.00 H new ATOM 411 N GLU A 93 -3.156 5.096 3.612 1.00 0.00 N ATOM 412 CA GLU A 93 -2.093 5.927 4.057 1.00 0.00 C ATOM 413 C GLU A 93 -1.032 5.072 4.698 1.00 0.00 C ATOM 414 O GLU A 93 -1.338 4.123 5.432 1.00 0.00 O ATOM 415 CB GLU A 93 -2.598 6.996 5.008 1.00 0.00 C ATOM 416 CG GLU A 93 -1.535 7.984 5.449 1.00 0.00 C ATOM 417 CD GLU A 93 -2.104 9.066 6.302 1.00 0.00 C ATOM 418 OE1 GLU A 93 -2.583 10.065 5.760 1.00 0.00 O ATOM 419 OE2 GLU A 93 -2.093 8.936 7.538 1.00 0.00 O ATOM 0 H GLU A 93 -3.777 4.762 4.349 1.00 0.00 H new ATOM 0 HA GLU A 93 -1.658 6.445 3.202 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.409 7.542 4.526 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.019 6.513 5.890 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -0.756 7.458 6.001 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.062 8.424 4.571 1.00 0.00 H new ATOM 426 N ILE A 94 0.188 5.365 4.368 1.00 0.00 N ATOM 427 CA ILE A 94 1.324 4.641 4.879 1.00 0.00 C ATOM 428 C ILE A 94 1.616 5.031 6.305 1.00 0.00 C ATOM 429 O ILE A 94 1.904 6.192 6.602 1.00 0.00 O ATOM 430 CB ILE A 94 2.564 4.884 4.021 1.00 0.00 C ATOM 431 CG1 ILE A 94 2.244 4.511 2.589 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.739 4.056 4.548 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.292 4.896 1.606 1.00 0.00 C ATOM 0 H ILE A 94 0.432 6.122 3.729 1.00 0.00 H new ATOM 0 HA ILE A 94 1.074 3.581 4.845 1.00 0.00 H new ATOM 0 HB ILE A 94 2.848 5.935 4.065 1.00 0.00 H new ATOM 0 HG12 ILE A 94 2.088 3.434 2.533 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.304 4.984 2.304 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.618 4.237 3.929 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.954 4.344 5.577 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.482 2.997 4.514 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.982 4.592 0.606 1.00 0.00 H new ATOM 0 HD12 ILE A 94 3.433 5.977 1.629 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.229 4.402 1.861 1.00 0.00 H new ATOM 445 N GLU A 95 1.564 4.055 7.151 1.00 0.00 N ATOM 446 CA GLU A 95 1.806 4.220 8.556 1.00 0.00 C ATOM 447 C GLU A 95 3.262 3.982 8.863 1.00 0.00 C ATOM 448 O GLU A 95 3.847 4.650 9.705 1.00 0.00 O ATOM 449 CB GLU A 95 0.977 3.215 9.315 1.00 0.00 C ATOM 450 CG GLU A 95 -0.509 3.433 9.214 1.00 0.00 C ATOM 451 CD GLU A 95 -0.985 4.596 10.041 1.00 0.00 C ATOM 452 OE1 GLU A 95 -1.322 4.381 11.239 1.00 0.00 O ATOM 453 OE2 GLU A 95 -1.059 5.732 9.532 1.00 0.00 O ATOM 0 H GLU A 95 1.347 3.095 6.883 1.00 0.00 H new ATOM 0 HA GLU A 95 1.538 5.235 8.850 1.00 0.00 H new ATOM 0 HB2 GLU A 95 1.211 2.216 8.947 1.00 0.00 H new ATOM 0 HB3 GLU A 95 1.266 3.243 10.366 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -0.777 3.601 8.171 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.027 2.529 9.534 1.00 0.00 H new ATOM 460 N GLU A 96 3.853 3.036 8.170 1.00 0.00 N ATOM 461 CA GLU A 96 5.216 2.670 8.413 1.00 0.00 C ATOM 462 C GLU A 96 5.780 1.976 7.194 1.00 0.00 C ATOM 463 O GLU A 96 5.036 1.385 6.420 1.00 0.00 O ATOM 464 CB GLU A 96 5.326 1.774 9.660 1.00 0.00 C ATOM 465 CG GLU A 96 6.753 1.462 10.066 1.00 0.00 C ATOM 466 CD GLU A 96 7.565 2.723 10.257 1.00 0.00 C ATOM 467 OE1 GLU A 96 8.128 3.227 9.273 1.00 0.00 O ATOM 468 OE2 GLU A 96 7.630 3.246 11.394 1.00 0.00 O ATOM 0 H GLU A 96 3.399 2.505 7.427 1.00 0.00 H new ATOM 0 HA GLU A 96 5.798 3.572 8.603 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.820 2.263 10.493 1.00 0.00 H new ATOM 0 HB3 GLU A 96 4.799 0.839 9.471 1.00 0.00 H new ATOM 0 HG2 GLU A 96 6.751 0.886 10.991 1.00 0.00 H new ATOM 0 HG3 GLU A 96 7.221 0.839 9.304 1.00 0.00 H new ATOM 475 N ILE A 97 7.063 2.079 7.022 1.00 0.00 N ATOM 476 CA ILE A 97 7.755 1.505 5.906 1.00 0.00 C ATOM 477 C ILE A 97 8.795 0.526 6.416 1.00 0.00 C ATOM 478 O ILE A 97 9.549 0.831 7.344 1.00 0.00 O ATOM 479 CB ILE A 97 8.435 2.628 5.096 1.00 0.00 C ATOM 480 CG1 ILE A 97 7.378 3.593 4.608 1.00 0.00 C ATOM 481 CG2 ILE A 97 9.224 2.075 3.909 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.909 4.939 4.312 1.00 0.00 C ATOM 0 H ILE A 97 7.674 2.577 7.670 1.00 0.00 H new ATOM 0 HA ILE A 97 7.052 0.977 5.262 1.00 0.00 H new ATOM 0 HB ILE A 97 9.143 3.140 5.747 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.913 3.188 3.709 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.596 3.676 5.362 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.687 2.898 3.365 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.998 1.398 4.270 1.00 0.00 H new ATOM 0 HG23 ILE A 97 8.550 1.534 3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 97 7.099 5.582 3.967 1.00 0.00 H new ATOM 0 HD12 ILE A 97 8.349 5.363 5.215 1.00 0.00 H new ATOM 0 HD13 ILE A 97 8.671 4.867 3.536 1.00 0.00 H new ATOM 494 N ASP A 98 8.800 -0.635 5.841 1.00 0.00 N ATOM 495 CA ASP A 98 9.746 -1.676 6.150 1.00 0.00 C ATOM 496 C ASP A 98 10.621 -1.859 4.941 1.00 0.00 C ATOM 497 O ASP A 98 10.268 -2.570 3.999 1.00 0.00 O ATOM 498 CB ASP A 98 9.024 -2.987 6.469 1.00 0.00 C ATOM 499 CG ASP A 98 9.967 -4.072 6.914 1.00 0.00 C ATOM 500 OD1 ASP A 98 10.686 -4.628 6.080 1.00 0.00 O ATOM 501 OD2 ASP A 98 9.999 -4.385 8.129 1.00 0.00 O ATOM 0 H ASP A 98 8.128 -0.899 5.121 1.00 0.00 H new ATOM 0 HA ASP A 98 10.336 -1.400 7.024 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.285 -2.810 7.250 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.480 -3.323 5.586 1.00 0.00 H new ATOM 506 N GLU A 99 11.718 -1.160 4.930 1.00 0.00 N ATOM 507 CA GLU A 99 12.637 -1.166 3.809 1.00 0.00 C ATOM 508 C GLU A 99 13.292 -2.527 3.603 1.00 0.00 C ATOM 509 O GLU A 99 13.635 -2.887 2.472 1.00 0.00 O ATOM 510 CB GLU A 99 13.688 -0.097 3.991 1.00 0.00 C ATOM 511 CG GLU A 99 13.109 1.289 4.170 1.00 0.00 C ATOM 512 CD GLU A 99 14.168 2.335 4.274 1.00 0.00 C ATOM 513 OE1 GLU A 99 14.880 2.385 5.296 1.00 0.00 O ATOM 514 OE2 GLU A 99 14.320 3.130 3.329 1.00 0.00 O ATOM 0 H GLU A 99 12.011 -0.561 5.702 1.00 0.00 H new ATOM 0 HA GLU A 99 12.056 -0.952 2.912 1.00 0.00 H new ATOM 0 HB2 GLU A 99 14.299 -0.343 4.860 1.00 0.00 H new ATOM 0 HB3 GLU A 99 14.350 -0.097 3.125 1.00 0.00 H new ATOM 0 HG2 GLU A 99 12.455 1.519 3.329 1.00 0.00 H new ATOM 0 HG3 GLU A 99 12.492 1.309 5.068 1.00 0.00 H new ATOM 521 N GLU A 100 13.418 -3.283 4.687 1.00 0.00 N ATOM 522 CA GLU A 100 14.077 -4.581 4.683 1.00 0.00 C ATOM 523 C GLU A 100 13.358 -5.551 3.755 1.00 0.00 C ATOM 524 O GLU A 100 13.987 -6.278 2.982 1.00 0.00 O ATOM 525 CB GLU A 100 14.067 -5.148 6.100 1.00 0.00 C ATOM 526 CG GLU A 100 15.016 -6.311 6.317 1.00 0.00 C ATOM 527 CD GLU A 100 16.436 -5.933 6.009 1.00 0.00 C ATOM 528 OE1 GLU A 100 16.978 -5.031 6.672 1.00 0.00 O ATOM 529 OE2 GLU A 100 17.025 -6.486 5.051 1.00 0.00 O ATOM 0 H GLU A 100 13.061 -3.008 5.602 1.00 0.00 H new ATOM 0 HA GLU A 100 15.100 -4.453 4.330 1.00 0.00 H new ATOM 0 HB2 GLU A 100 14.323 -4.351 6.799 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.054 -5.471 6.342 1.00 0.00 H new ATOM 0 HG2 GLU A 100 14.946 -6.650 7.350 1.00 0.00 H new ATOM 0 HG3 GLU A 100 14.717 -7.148 5.686 1.00 0.00 H new ATOM 536 N ASN A 101 12.050 -5.546 3.820 1.00 0.00 N ATOM 537 CA ASN A 101 11.252 -6.403 2.960 1.00 0.00 C ATOM 538 C ASN A 101 10.763 -5.627 1.771 1.00 0.00 C ATOM 539 O ASN A 101 10.304 -6.205 0.777 1.00 0.00 O ATOM 540 CB ASN A 101 10.042 -6.970 3.709 1.00 0.00 C ATOM 541 CG ASN A 101 10.405 -7.848 4.891 1.00 0.00 C ATOM 542 OD1 ASN A 101 10.573 -9.053 4.759 1.00 0.00 O ATOM 543 ND2 ASN A 101 10.553 -7.255 6.027 1.00 0.00 N ATOM 0 H ASN A 101 11.510 -4.961 4.457 1.00 0.00 H new ATOM 0 HA ASN A 101 11.886 -7.228 2.636 1.00 0.00 H new ATOM 0 HB2 ASN A 101 9.424 -6.143 4.060 1.00 0.00 H new ATOM 0 HB3 ASN A 101 9.435 -7.548 3.013 1.00 0.00 H new ATOM 0 HD21 ASN A 101 10.818 -7.793 6.852 1.00 0.00 H new ATOM 0 HD22 ASN A 101 10.405 -6.248 6.100 1.00 0.00 H new ATOM 550 N GLY A 102 10.875 -4.321 1.857 1.00 0.00 N ATOM 551 CA GLY A 102 10.393 -3.456 0.809 1.00 0.00 C ATOM 552 C GLY A 102 8.891 -3.314 0.886 1.00 0.00 C ATOM 553 O GLY A 102 8.215 -3.103 -0.124 1.00 0.00 O ATOM 0 H GLY A 102 11.298 -3.834 2.647 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.861 -2.476 0.895 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.676 -3.860 -0.163 1.00 0.00 H new ATOM 557 N THR A 103 8.363 -3.447 2.076 1.00 0.00 N ATOM 558 CA THR A 103 6.957 -3.374 2.270 1.00 0.00 C ATOM 559 C THR A 103 6.575 -2.169 3.099 1.00 0.00 C ATOM 560 O THR A 103 7.422 -1.535 3.722 1.00 0.00 O ATOM 561 CB THR A 103 6.426 -4.673 2.896 1.00 0.00 C ATOM 562 OG1 THR A 103 7.218 -5.027 4.040 1.00 0.00 O ATOM 563 CG2 THR A 103 6.462 -5.817 1.898 1.00 0.00 C ATOM 0 H THR A 103 8.902 -3.608 2.927 1.00 0.00 H new ATOM 0 HA THR A 103 6.490 -3.255 1.292 1.00 0.00 H new ATOM 0 HB THR A 103 5.393 -4.500 3.196 1.00 0.00 H new ATOM 0 HG1 THR A 103 6.872 -5.855 4.434 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.081 -6.723 2.369 1.00 0.00 H new ATOM 0 HG22 THR A 103 5.843 -5.568 1.036 1.00 0.00 H new ATOM 0 HG23 THR A 103 7.489 -5.983 1.571 1.00 0.00 H new ATOM 571 N ALA A 104 5.332 -1.819 3.062 1.00 0.00 N ATOM 572 CA ALA A 104 4.838 -0.741 3.844 1.00 0.00 C ATOM 573 C ALA A 104 3.579 -1.164 4.535 1.00 0.00 C ATOM 574 O ALA A 104 2.792 -1.950 3.990 1.00 0.00 O ATOM 575 CB ALA A 104 4.574 0.468 2.978 1.00 0.00 C ATOM 0 H ALA A 104 4.628 -2.278 2.484 1.00 0.00 H new ATOM 0 HA ALA A 104 5.588 -0.470 4.587 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.196 1.283 3.596 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.500 0.779 2.495 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.835 0.216 2.218 1.00 0.00 H new ATOM 581 N ALA A 105 3.405 -0.691 5.725 1.00 0.00 N ATOM 582 CA ALA A 105 2.221 -0.946 6.469 1.00 0.00 C ATOM 583 C ALA A 105 1.293 0.201 6.216 1.00 0.00 C ATOM 584 O ALA A 105 1.639 1.365 6.472 1.00 0.00 O ATOM 585 CB ALA A 105 2.539 -1.082 7.930 1.00 0.00 C ATOM 0 H ALA A 105 4.089 -0.111 6.211 1.00 0.00 H new ATOM 0 HA ALA A 105 1.756 -1.883 6.162 1.00 0.00 H new ATOM 0 HB1 ALA A 105 1.622 -1.277 8.485 1.00 0.00 H new ATOM 0 HB2 ALA A 105 3.234 -1.909 8.076 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.993 -0.159 8.291 1.00 0.00 H new ATOM 591 N ILE A 106 0.150 -0.095 5.699 1.00 0.00 N ATOM 592 CA ILE A 106 -0.759 0.918 5.260 1.00 0.00 C ATOM 593 C ILE A 106 -2.110 0.750 5.917 1.00 0.00 C ATOM 594 O ILE A 106 -2.500 -0.361 6.262 1.00 0.00 O ATOM 595 CB ILE A 106 -0.905 0.874 3.701 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.395 -0.499 3.215 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.385 1.248 3.006 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.864 -0.559 2.978 1.00 0.00 C ATOM 0 H ILE A 106 -0.186 -1.049 5.567 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.357 1.889 5.550 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.658 1.616 3.437 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.876 -0.754 2.291 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -1.123 -1.254 3.953 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.242 1.205 1.926 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.674 2.259 3.294 1.00 0.00 H new ATOM 0 HG23 ILE A 106 1.170 0.550 3.296 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -3.137 -1.558 2.637 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.392 -0.335 3.905 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.140 0.172 2.218 1.00 0.00 H new ATOM 610 N THR A 107 -2.786 1.838 6.122 1.00 0.00 N ATOM 611 CA THR A 107 -4.110 1.828 6.663 1.00 0.00 C ATOM 612 C THR A 107 -5.089 2.391 5.635 1.00 0.00 C ATOM 613 O THR A 107 -4.879 3.477 5.089 1.00 0.00 O ATOM 614 CB THR A 107 -4.167 2.622 7.985 1.00 0.00 C ATOM 615 OG1 THR A 107 -3.261 2.009 8.914 1.00 0.00 O ATOM 616 CG2 THR A 107 -5.572 2.623 8.579 1.00 0.00 C ATOM 0 H THR A 107 -2.429 2.771 5.915 1.00 0.00 H new ATOM 0 HA THR A 107 -4.396 0.800 6.888 1.00 0.00 H new ATOM 0 HB THR A 107 -3.889 3.657 7.787 1.00 0.00 H new ATOM 0 HG1 THR A 107 -3.280 2.500 9.762 1.00 0.00 H new ATOM 0 HG21 THR A 107 -5.573 3.192 9.509 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.265 3.080 7.873 1.00 0.00 H new ATOM 0 HG23 THR A 107 -5.883 1.598 8.780 1.00 0.00 H new ATOM 624 N PHE A 108 -6.116 1.624 5.353 1.00 0.00 N ATOM 625 CA PHE A 108 -7.128 1.993 4.392 1.00 0.00 C ATOM 626 C PHE A 108 -8.002 3.088 4.929 1.00 0.00 C ATOM 627 O PHE A 108 -8.669 2.913 5.960 1.00 0.00 O ATOM 628 CB PHE A 108 -7.966 0.790 3.981 1.00 0.00 C ATOM 629 CG PHE A 108 -7.211 -0.200 3.158 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.925 0.090 1.836 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.771 -1.407 3.695 1.00 0.00 C ATOM 632 CE1 PHE A 108 -6.221 -0.795 1.052 1.00 0.00 C ATOM 633 CE2 PHE A 108 -6.056 -2.298 2.916 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.783 -1.991 1.589 1.00 0.00 C ATOM 0 H PHE A 108 -6.274 0.716 5.790 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.619 2.366 3.503 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.344 0.296 4.876 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.833 1.135 3.418 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.259 1.026 1.413 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -6.989 -1.648 4.725 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -6.011 -0.556 0.020 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.711 -3.230 3.338 1.00 0.00 H new ATOM 0 HZ PHE A 108 -5.228 -2.687 0.977 1.00 0.00 H new ATOM 644 N ALA A 109 -8.013 4.192 4.220 1.00 0.00 N ATOM 645 CA ALA A 109 -8.732 5.373 4.627 1.00 0.00 C ATOM 646 C ALA A 109 -10.225 5.134 4.599 1.00 0.00 C ATOM 647 O ALA A 109 -10.761 4.570 3.631 1.00 0.00 O ATOM 648 CB ALA A 109 -8.369 6.537 3.733 1.00 0.00 C ATOM 0 H ALA A 109 -7.517 4.295 3.335 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.447 5.611 5.652 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -8.918 7.424 4.050 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.298 6.729 3.802 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -8.629 6.298 2.702 1.00 0.00 H new ATOM 654 N GLY A 110 -10.881 5.495 5.668 1.00 0.00 N ATOM 655 CA GLY A 110 -12.304 5.361 5.742 1.00 0.00 C ATOM 656 C GLY A 110 -12.706 4.061 6.374 1.00 0.00 C ATOM 657 O GLY A 110 -13.374 4.044 7.409 1.00 0.00 O ATOM 0 H GLY A 110 -10.446 5.886 6.503 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -12.718 6.189 6.317 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -12.728 5.425 4.740 1.00 0.00 H new ATOM 661 N TYR A 111 -12.271 2.971 5.776 1.00 0.00 N ATOM 662 CA TYR A 111 -12.608 1.652 6.254 1.00 0.00 C ATOM 663 C TYR A 111 -11.902 1.360 7.576 1.00 0.00 C ATOM 664 O TYR A 111 -12.497 0.811 8.498 1.00 0.00 O ATOM 665 CB TYR A 111 -12.195 0.614 5.253 1.00 0.00 C ATOM 666 CG TYR A 111 -12.691 0.813 3.839 1.00 0.00 C ATOM 667 CD1 TYR A 111 -13.990 0.490 3.472 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.829 1.273 2.860 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.414 0.625 2.158 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.231 1.410 1.558 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.526 1.084 1.207 1.00 0.00 C ATOM 672 OH TYR A 111 -13.936 1.214 -0.105 1.00 0.00 O ATOM 0 H TYR A 111 -11.676 2.977 4.948 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.687 1.618 6.402 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.106 0.574 5.231 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.543 -0.358 5.604 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.680 0.129 4.220 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.815 1.530 3.129 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.428 0.374 1.883 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.540 1.771 0.811 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.285 0.781 -0.696 1.00 0.00 H new ATOM 682 N GLY A 112 -10.630 1.706 7.653 1.00 0.00 N ATOM 683 CA GLY A 112 -9.902 1.525 8.885 1.00 0.00 C ATOM 684 C GLY A 112 -9.169 0.191 9.009 1.00 0.00 C ATOM 685 O GLY A 112 -8.900 -0.256 10.129 1.00 0.00 O ATOM 0 H GLY A 112 -10.090 2.108 6.886 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.176 2.332 8.983 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.598 1.619 9.719 1.00 0.00 H new ATOM 689 N ASN A 113 -8.845 -0.458 7.898 1.00 0.00 N ATOM 690 CA ASN A 113 -8.037 -1.694 7.988 1.00 0.00 C ATOM 691 C ASN A 113 -6.616 -1.375 7.715 1.00 0.00 C ATOM 692 O ASN A 113 -6.310 -0.306 7.218 1.00 0.00 O ATOM 693 CB ASN A 113 -8.440 -2.820 7.029 1.00 0.00 C ATOM 694 CG ASN A 113 -9.728 -3.522 7.352 1.00 0.00 C ATOM 695 OD1 ASN A 113 -10.188 -3.542 8.491 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.264 -4.182 6.378 1.00 0.00 N ATOM 0 H ASN A 113 -9.110 -0.175 6.955 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.211 -2.061 8.999 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -8.516 -2.406 6.024 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -7.640 -3.560 7.010 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.099 -4.745 6.542 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.852 -4.140 5.446 1.00 0.00 H new ATOM 703 N ALA A 114 -5.766 -2.304 7.976 1.00 0.00 N ATOM 704 CA ALA A 114 -4.367 -2.133 7.770 1.00 0.00 C ATOM 705 C ALA A 114 -3.794 -3.409 7.224 1.00 0.00 C ATOM 706 O ALA A 114 -4.275 -4.502 7.561 1.00 0.00 O ATOM 707 CB ALA A 114 -3.677 -1.754 9.078 1.00 0.00 C ATOM 0 H ALA A 114 -6.024 -3.219 8.344 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.201 -1.326 7.057 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -2.609 -1.627 8.902 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.096 -0.821 9.453 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -3.833 -2.543 9.813 1.00 0.00 H new ATOM 713 N GLU A 115 -2.836 -3.285 6.350 1.00 0.00 N ATOM 714 CA GLU A 115 -2.146 -4.426 5.831 1.00 0.00 C ATOM 715 C GLU A 115 -0.737 -4.024 5.465 1.00 0.00 C ATOM 716 O GLU A 115 -0.443 -2.828 5.311 1.00 0.00 O ATOM 717 CB GLU A 115 -2.866 -5.087 4.621 1.00 0.00 C ATOM 718 CG GLU A 115 -2.833 -4.349 3.293 1.00 0.00 C ATOM 719 CD GLU A 115 -3.255 -5.276 2.154 1.00 0.00 C ATOM 720 OE1 GLU A 115 -4.465 -5.391 1.859 1.00 0.00 O ATOM 721 OE2 GLU A 115 -2.372 -5.947 1.572 1.00 0.00 O ATOM 0 H GLU A 115 -2.514 -2.391 5.979 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.132 -5.185 6.613 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.428 -6.074 4.468 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -3.910 -5.240 4.894 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.498 -3.487 3.333 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -1.829 -3.968 3.107 1.00 0.00 H new ATOM 728 N VAL A 116 0.129 -4.986 5.374 1.00 0.00 N ATOM 729 CA VAL A 116 1.483 -4.760 4.966 1.00 0.00 C ATOM 730 C VAL A 116 1.607 -5.202 3.526 1.00 0.00 C ATOM 731 O VAL A 116 1.467 -6.388 3.208 1.00 0.00 O ATOM 732 CB VAL A 116 2.500 -5.515 5.868 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.925 -5.300 5.385 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.370 -5.056 7.312 1.00 0.00 C ATOM 0 H VAL A 116 -0.086 -5.961 5.583 1.00 0.00 H new ATOM 0 HA VAL A 116 1.720 -3.701 5.065 1.00 0.00 H new ATOM 0 HB VAL A 116 2.273 -6.579 5.809 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.615 -5.839 6.034 1.00 0.00 H new ATOM 0 HG12 VAL A 116 4.023 -5.670 4.364 1.00 0.00 H new ATOM 0 HG13 VAL A 116 4.161 -4.236 5.409 1.00 0.00 H new ATOM 0 HG21 VAL A 116 3.088 -5.594 7.931 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.568 -3.986 7.373 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.360 -5.259 7.669 1.00 0.00 H new ATOM 744 N THR A 117 1.835 -4.270 2.675 1.00 0.00 N ATOM 745 CA THR A 117 1.875 -4.520 1.257 1.00 0.00 C ATOM 746 C THR A 117 3.167 -3.920 0.673 1.00 0.00 C ATOM 747 O THR A 117 3.648 -2.894 1.167 1.00 0.00 O ATOM 748 CB THR A 117 0.584 -3.971 0.546 1.00 0.00 C ATOM 749 OG1 THR A 117 0.540 -4.359 -0.837 1.00 0.00 O ATOM 750 CG2 THR A 117 0.496 -2.462 0.647 1.00 0.00 C ATOM 0 H THR A 117 2.003 -3.297 2.932 1.00 0.00 H new ATOM 0 HA THR A 117 1.886 -5.595 1.077 1.00 0.00 H new ATOM 0 HB THR A 117 -0.269 -4.410 1.063 1.00 0.00 H new ATOM 0 HG1 THR A 117 0.223 -5.284 -0.907 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.408 -2.116 0.145 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.464 -2.169 1.696 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.369 -2.014 0.172 1.00 0.00 H new ATOM 758 N PRO A 118 3.815 -4.611 -0.287 1.00 0.00 N ATOM 759 CA PRO A 118 5.056 -4.140 -0.904 1.00 0.00 C ATOM 760 C PRO A 118 4.899 -2.786 -1.585 1.00 0.00 C ATOM 761 O PRO A 118 3.825 -2.460 -2.099 1.00 0.00 O ATOM 762 CB PRO A 118 5.383 -5.219 -1.940 1.00 0.00 C ATOM 763 CG PRO A 118 4.116 -5.931 -2.173 1.00 0.00 C ATOM 764 CD PRO A 118 3.366 -5.878 -0.878 1.00 0.00 C ATOM 0 HA PRO A 118 5.838 -3.994 -0.159 1.00 0.00 H new ATOM 0 HB2 PRO A 118 5.761 -4.777 -2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.153 -5.897 -1.572 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.546 -5.460 -2.973 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.298 -6.962 -2.476 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.288 -5.890 -1.036 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.604 -6.728 -0.239 1.00 0.00 H new ATOM 772 N LEU A 119 5.973 -2.016 -1.597 1.00 0.00 N ATOM 773 CA LEU A 119 6.012 -0.689 -2.222 1.00 0.00 C ATOM 774 C LEU A 119 5.676 -0.775 -3.704 1.00 0.00 C ATOM 775 O LEU A 119 5.195 0.186 -4.294 1.00 0.00 O ATOM 776 CB LEU A 119 7.388 -0.046 -2.035 1.00 0.00 C ATOM 777 CG LEU A 119 7.875 0.098 -0.590 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.237 0.739 -0.545 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.894 0.878 0.263 1.00 0.00 C ATOM 0 H LEU A 119 6.858 -2.291 -1.170 1.00 0.00 H new ATOM 0 HA LEU A 119 5.262 -0.067 -1.733 1.00 0.00 H new ATOM 0 HB2 LEU A 119 8.120 -0.636 -2.586 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.369 0.944 -2.491 1.00 0.00 H new ATOM 0 HG LEU A 119 7.947 -0.907 -0.173 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.562 0.831 0.491 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.948 0.122 -1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 119 9.188 1.729 -0.999 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.278 0.956 1.280 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.763 1.877 -0.154 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.934 0.362 0.277 1.00 0.00 H new ATOM 791 N LEU A 120 5.946 -1.937 -4.291 1.00 0.00 N ATOM 792 CA LEU A 120 5.643 -2.198 -5.695 1.00 0.00 C ATOM 793 C LEU A 120 4.132 -2.174 -5.929 1.00 0.00 C ATOM 794 O LEU A 120 3.667 -1.833 -7.016 1.00 0.00 O ATOM 795 CB LEU A 120 6.250 -3.558 -6.126 1.00 0.00 C ATOM 796 CG LEU A 120 5.484 -4.842 -5.757 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.480 -5.196 -6.842 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.438 -5.984 -5.526 1.00 0.00 C ATOM 0 H LEU A 120 6.380 -2.723 -3.808 1.00 0.00 H new ATOM 0 HA LEU A 120 6.090 -1.413 -6.305 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.371 -3.541 -7.209 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.249 -3.629 -5.695 1.00 0.00 H new ATOM 0 HG LEU A 120 4.939 -4.660 -4.831 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.949 -6.106 -6.563 1.00 0.00 H new ATOM 0 HD12 LEU A 120 3.766 -4.380 -6.958 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.004 -5.356 -7.784 1.00 0.00 H new ATOM 0 HD21 LEU A 120 5.876 -6.881 -5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 120 7.014 -6.166 -6.433 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.116 -5.732 -4.711 1.00 0.00 H new ATOM 810 N ASN A 121 3.385 -2.538 -4.899 1.00 0.00 N ATOM 811 CA ASN A 121 1.926 -2.613 -4.960 1.00 0.00 C ATOM 812 C ASN A 121 1.296 -1.296 -4.625 1.00 0.00 C ATOM 813 O ASN A 121 0.083 -1.123 -4.761 1.00 0.00 O ATOM 814 CB ASN A 121 1.364 -3.696 -4.022 1.00 0.00 C ATOM 815 CG ASN A 121 1.365 -5.088 -4.607 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.281 -5.275 -5.820 1.00 0.00 O ATOM 817 ND2 ASN A 121 1.394 -6.072 -3.752 1.00 0.00 N ATOM 0 H ASN A 121 3.772 -2.792 -3.990 1.00 0.00 H new ATOM 0 HA ASN A 121 1.677 -2.879 -5.987 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.948 -3.701 -3.102 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.343 -3.430 -3.750 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.346 -7.036 -4.082 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.464 -5.878 -2.753 1.00 0.00 H new ATOM 824 N LEU A 122 2.098 -0.367 -4.180 1.00 0.00 N ATOM 825 CA LEU A 122 1.594 0.919 -3.839 1.00 0.00 C ATOM 826 C LEU A 122 1.608 1.807 -5.046 1.00 0.00 C ATOM 827 O LEU A 122 2.601 1.877 -5.782 1.00 0.00 O ATOM 828 CB LEU A 122 2.392 1.535 -2.701 1.00 0.00 C ATOM 829 CG LEU A 122 2.326 0.807 -1.369 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.145 1.542 -0.334 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.886 0.667 -0.909 1.00 0.00 C ATOM 0 H LEU A 122 3.103 -0.485 -4.048 1.00 0.00 H new ATOM 0 HA LEU A 122 0.565 0.810 -3.496 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.436 1.596 -3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 122 2.044 2.557 -2.551 1.00 0.00 H new ATOM 0 HG LEU A 122 2.741 -0.193 -1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 122 3.091 1.012 0.617 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.183 1.594 -0.662 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.753 2.551 -0.209 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.859 0.143 0.046 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.443 1.656 -0.793 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.321 0.101 -1.649 1.00 0.00 H new ATOM 843 N LYS A 123 0.510 2.440 -5.277 1.00 0.00 N ATOM 844 CA LYS A 123 0.372 3.328 -6.394 1.00 0.00 C ATOM 845 C LYS A 123 0.169 4.724 -5.903 1.00 0.00 C ATOM 846 O LYS A 123 -0.309 4.912 -4.780 1.00 0.00 O ATOM 847 CB LYS A 123 -0.812 2.935 -7.266 1.00 0.00 C ATOM 848 CG LYS A 123 -0.784 1.518 -7.731 1.00 0.00 C ATOM 849 CD LYS A 123 -1.834 1.282 -8.777 1.00 0.00 C ATOM 850 CE LYS A 123 -1.801 -0.146 -9.286 1.00 0.00 C ATOM 851 NZ LYS A 123 -0.503 -0.490 -9.909 1.00 0.00 N ATOM 0 H LYS A 123 -0.325 2.360 -4.697 1.00 0.00 H new ATOM 0 HA LYS A 123 1.283 3.265 -6.990 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.733 3.104 -6.707 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.842 3.591 -8.136 1.00 0.00 H new ATOM 0 HG2 LYS A 123 0.200 1.283 -8.137 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -0.949 0.849 -6.886 1.00 0.00 H new ATOM 0 HD2 LYS A 123 -2.818 1.498 -8.361 1.00 0.00 H new ATOM 0 HD3 LYS A 123 -1.681 1.969 -9.609 1.00 0.00 H new ATOM 0 HE2 LYS A 123 -1.997 -0.829 -8.459 1.00 0.00 H new ATOM 0 HE3 LYS A 123 -2.600 -0.289 -10.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 -0.604 -1.366 -10.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 -0.204 0.283 -10.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 0.212 -0.629 -9.167 1.00 0.00 H new ATOM 865 N PRO A 124 0.519 5.725 -6.702 1.00 0.00 N ATOM 866 CA PRO A 124 0.225 7.093 -6.361 1.00 0.00 C ATOM 867 C PRO A 124 -1.279 7.316 -6.467 1.00 0.00 C ATOM 868 O PRO A 124 -1.951 6.680 -7.300 1.00 0.00 O ATOM 869 CB PRO A 124 0.989 7.922 -7.398 1.00 0.00 C ATOM 870 CG PRO A 124 1.228 6.999 -8.545 1.00 0.00 C ATOM 871 CD PRO A 124 1.222 5.600 -7.991 1.00 0.00 C ATOM 0 HA PRO A 124 0.518 7.364 -5.347 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.411 8.793 -7.708 1.00 0.00 H new ATOM 0 HB3 PRO A 124 1.929 8.293 -6.989 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.454 7.117 -9.303 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.181 7.220 -9.026 1.00 0.00 H new ATOM 0 HD2 PRO A 124 0.708 4.909 -8.659 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.235 5.220 -7.857 1.00 0.00 H new ATOM 879 N VAL A 125 -1.810 8.156 -5.630 1.00 0.00 N ATOM 880 CA VAL A 125 -3.232 8.380 -5.607 1.00 0.00 C ATOM 881 C VAL A 125 -3.718 9.090 -6.849 1.00 0.00 C ATOM 882 O VAL A 125 -3.137 10.097 -7.292 1.00 0.00 O ATOM 883 CB VAL A 125 -3.728 9.102 -4.329 1.00 0.00 C ATOM 884 CG1 VAL A 125 -3.503 8.235 -3.110 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.047 10.448 -4.155 1.00 0.00 C ATOM 0 H VAL A 125 -1.281 8.702 -4.950 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.674 7.384 -5.590 1.00 0.00 H new ATOM 0 HB VAL A 125 -4.798 9.280 -4.440 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -3.857 8.758 -2.221 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -4.051 7.299 -3.223 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -2.439 8.022 -3.006 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.417 10.929 -3.249 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -1.970 10.303 -4.075 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -3.265 11.080 -5.016 1.00 0.00 H new ATOM 895 N GLU A 126 -4.723 8.528 -7.441 1.00 0.00 N ATOM 896 CA GLU A 126 -5.346 9.103 -8.584 1.00 0.00 C ATOM 897 C GLU A 126 -6.580 9.861 -8.127 1.00 0.00 C ATOM 898 O GLU A 126 -7.229 9.472 -7.153 1.00 0.00 O ATOM 899 CB GLU A 126 -5.714 8.017 -9.616 1.00 0.00 C ATOM 900 CG GLU A 126 -6.603 6.916 -9.057 1.00 0.00 C ATOM 901 CD GLU A 126 -7.042 5.908 -10.088 1.00 0.00 C ATOM 902 OE1 GLU A 126 -6.314 4.945 -10.360 1.00 0.00 O ATOM 903 OE2 GLU A 126 -8.155 6.049 -10.638 1.00 0.00 O ATOM 0 H GLU A 126 -5.137 7.646 -7.139 1.00 0.00 H new ATOM 0 HA GLU A 126 -4.655 9.789 -9.074 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -6.220 8.487 -10.459 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -4.798 7.571 -10.002 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -6.068 6.398 -8.261 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -7.486 7.369 -8.606 1.00 0.00 H new ATOM 910 N GLU A 127 -6.863 10.946 -8.775 1.00 0.00 N ATOM 911 CA GLU A 127 -8.024 11.751 -8.456 1.00 0.00 C ATOM 912 C GLU A 127 -8.764 12.116 -9.739 1.00 0.00 C ATOM 913 O GLU A 127 -9.644 12.981 -9.759 1.00 0.00 O ATOM 914 CB GLU A 127 -7.605 13.000 -7.667 1.00 0.00 C ATOM 915 CG GLU A 127 -6.589 13.885 -8.375 1.00 0.00 C ATOM 916 CD GLU A 127 -6.209 15.084 -7.554 1.00 0.00 C ATOM 917 OE1 GLU A 127 -7.024 16.039 -7.456 1.00 0.00 O ATOM 918 OE2 GLU A 127 -5.113 15.106 -6.977 1.00 0.00 O ATOM 0 H GLU A 127 -6.301 11.309 -9.545 1.00 0.00 H new ATOM 0 HA GLU A 127 -8.703 11.178 -7.825 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -8.494 13.592 -7.450 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -7.189 12.686 -6.709 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -5.695 13.302 -8.598 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -7.000 14.216 -9.329 1.00 0.00 H new ATOM 925 N GLY A 128 -8.420 11.416 -10.786 1.00 0.00 N ATOM 926 CA GLY A 128 -8.998 11.619 -12.070 1.00 0.00 C ATOM 927 C GLY A 128 -8.130 10.965 -13.097 1.00 0.00 C ATOM 928 O GLY A 128 -8.624 10.518 -14.139 1.00 0.00 O ATOM 929 OXT GLY A 128 -6.903 10.875 -12.864 1.00 0.00 O ATOM 0 H GLY A 128 -7.717 10.677 -10.761 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -10.003 11.199 -12.102 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -9.091 12.685 -12.278 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 N 2MR A1129 -17.159 -5.207 -0.265 1.00 0.00 N HETATM 935 CA 2MR A1129 -17.119 -4.131 0.709 1.00 0.00 C HETATM 936 CB 2MR A1129 -15.744 -4.081 1.389 1.00 0.00 C HETATM 937 CG 2MR A1129 -15.632 -3.034 2.452 1.00 0.00 C HETATM 938 CD 2MR A1129 -14.249 -2.962 3.039 1.00 0.00 C HETATM 939 NE 2MR A1129 -13.278 -2.563 2.040 1.00 0.00 N HETATM 940 CZ 2MR A1129 -12.040 -2.243 2.278 1.00 0.00 C HETATM 941 NH1 2MR A1129 -11.595 -2.281 3.574 1.00 0.00 N HETATM 942 CQ1 2MR A1129 -10.284 -1.982 4.154 1.00 0.00 C HETATM 943 NH2 2MR A1129 -11.279 -1.879 1.215 1.00 0.00 N HETATM 944 CQ2 2MR A1129 -9.879 -1.465 1.121 1.00 0.00 C HETATM 945 C 2MR A1129 -17.379 -2.832 -0.012 1.00 0.00 C HETATM 946 O 2MR A1129 -18.354 -2.140 0.310 1.00 0.00 O HETATM 947 OXT 2MR A1129 -16.597 -2.486 -0.913 1.00 0.00 O HETATM 0 HQ23 2MR A1129 -9.723 -0.569 1.722 1.00 0.00 H new HETATM 0 HQ22 2MR A1129 -9.237 -2.265 1.489 1.00 0.00 H new HETATM 0 HQ21 2MR A1129 -9.632 -1.251 0.081 1.00 0.00 H new HETATM 0 HQ13 2MR A1129 -9.535 -2.646 3.723 1.00 0.00 H new HETATM 0 HQ12 2MR A1129 -10.018 -0.947 3.938 1.00 0.00 H new HETATM 0 HQ11 2MR A1129 -10.321 -2.130 5.233 1.00 0.00 H new HETATM 0 HH2 2MR A1129 -11.771 -1.897 0.322 1.00 0.00 H new HETATM 0 HG3 2MR A1129 -15.897 -2.064 2.032 1.00 0.00 H new HETATM 0 HG2 2MR A1129 -16.350 -3.246 3.244 1.00 0.00 H new HETATM 0 HE 2MR A1129 -13.591 -2.530 1.070 1.00 0.00 H new HETATM 0 HD3 2MR A1129 -14.238 -2.251 3.865 1.00 0.00 H new HETATM 0 HD2 2MR A1129 -13.974 -3.933 3.450 1.00 0.00 H new HETATM 0 HB3 2MR A1129 -15.531 -5.055 1.829 1.00 0.00 H new HETATM 0 HB2 2MR A1129 -14.981 -3.899 0.632 1.00 0.00 H new HETATM 0 HA 2MR A1129 -17.875 -4.297 1.476 1.00 0.00 H new HETATM 0 H2 2MR A1129 -18.008 -5.374 -0.806 1.00 0.00 H new HETATM 0 H 2MR A1129 -16.339 -5.796 -0.409 1.00 0.00 H new