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= -0.515 USER MOD Set 1.2: A 121 ASN : amide:sc= -2 X(o=-2.5,f=-2.2!) USER MOD Set 2.1: A 80 MET CE :methyl 151:sc= -0.247 (180deg=-1.3!) USER MOD Set 2.2: A 89 CYS SG : rot 29:sc= 0.473 USER MOD Set 2.3: A 123 LYS NZ :NH3+ 141:sc= 1.63 (180deg=1.23) USER MOD Single : A 66 SER OG : rot -85:sc= 1.2 USER MOD Single : A 67 THR OG1 : rot 100:sc= 1.2 USER MOD Single : A 68 GLN : amide:sc= -0.547 K(o=-0.55,f=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -0.183 X(o=-0.18,f=-0.014) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ -138:sc= 2.03 (180deg=-0.144) USER MOD Single : A 78 LYS NZ :NH3+ 168:sc= 1.22 (180deg=0.977) USER MOD Single : A 79 CYS SG : rot -12:sc= 0.211 USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -0.0852 X(o=-0.085,f=-0.085) USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 ASN : amide:sc= 1.11 K(o=1.1,f=-0.11) USER MOD Single : A 103 THR OG1 : rot 180:sc= -0.21 USER MOD Single : A 107 THR OG1 : rot 175:sc= -0.509 USER MOD Single : A 111 TYR OH : rot -127:sc= 0.0492 USER MOD Single : A 113 ASN : amide:sc=-0.00132 K(o=-0.0013,f=-0.78) USER MOD Single : A1129 DA2 NH2 :NH3+ -91:sc= -0.409 (180deg=-4.39!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 19.136 -2.111 2.390 1.00 0.00 N ATOM 2 CA ALA A 65 18.097 -2.999 1.903 1.00 0.00 C ATOM 3 C ALA A 65 18.458 -3.473 0.520 1.00 0.00 C ATOM 4 O ALA A 65 18.929 -2.690 -0.296 1.00 0.00 O ATOM 5 CB ALA A 65 16.761 -2.290 1.876 1.00 0.00 C ATOM 0 HA ALA A 65 18.016 -3.854 2.574 1.00 0.00 H new ATOM 0 HB1 ALA A 65 15.995 -2.972 1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 65 16.502 -1.963 2.883 1.00 0.00 H new ATOM 0 HB3 ALA A 65 16.822 -1.424 1.217 1.00 0.00 H new ATOM 13 N SER A 66 18.228 -4.745 0.254 1.00 0.00 N ATOM 14 CA SER A 66 18.553 -5.349 -1.029 1.00 0.00 C ATOM 15 C SER A 66 17.692 -4.797 -2.168 1.00 0.00 C ATOM 16 O SER A 66 18.031 -4.941 -3.349 1.00 0.00 O ATOM 17 CB SER A 66 18.432 -6.865 -0.928 1.00 0.00 C ATOM 18 OG SER A 66 17.184 -7.238 -0.340 1.00 0.00 O ATOM 0 H SER A 66 17.809 -5.392 0.922 1.00 0.00 H new ATOM 0 HA SER A 66 19.583 -5.088 -1.272 1.00 0.00 H new ATOM 0 HB2 SER A 66 18.518 -7.308 -1.920 1.00 0.00 H new ATOM 0 HB3 SER A 66 19.253 -7.261 -0.330 1.00 0.00 H new ATOM 0 HG SER A 66 17.266 -7.227 0.636 1.00 0.00 H new ATOM 24 N THR A 67 16.585 -4.202 -1.815 1.00 0.00 N ATOM 25 CA THR A 67 15.718 -3.589 -2.761 1.00 0.00 C ATOM 26 C THR A 67 15.707 -2.084 -2.481 1.00 0.00 C ATOM 27 O THR A 67 15.700 -1.661 -1.318 1.00 0.00 O ATOM 28 CB THR A 67 14.285 -4.166 -2.624 1.00 0.00 C ATOM 29 OG1 THR A 67 14.353 -5.613 -2.622 1.00 0.00 O ATOM 30 CG2 THR A 67 13.394 -3.715 -3.777 1.00 0.00 C ATOM 0 H THR A 67 16.264 -4.133 -0.849 1.00 0.00 H new ATOM 0 HA THR A 67 16.066 -3.784 -3.775 1.00 0.00 H new ATOM 0 HB THR A 67 13.857 -3.799 -1.691 1.00 0.00 H new ATOM 0 HG1 THR A 67 14.292 -5.942 -1.701 1.00 0.00 H new ATOM 0 HG21 THR A 67 12.396 -4.136 -3.652 1.00 0.00 H new ATOM 0 HG22 THR A 67 13.330 -2.627 -3.784 1.00 0.00 H new ATOM 0 HG23 THR A 67 13.818 -4.059 -4.720 1.00 0.00 H new ATOM 38 N GLN A 68 15.791 -1.297 -3.510 1.00 0.00 N ATOM 39 CA GLN A 68 15.691 0.130 -3.373 1.00 0.00 C ATOM 40 C GLN A 68 14.234 0.495 -3.470 1.00 0.00 C ATOM 41 O GLN A 68 13.532 -0.048 -4.334 1.00 0.00 O ATOM 42 CB GLN A 68 16.462 0.840 -4.490 1.00 0.00 C ATOM 43 CG GLN A 68 16.346 2.364 -4.440 1.00 0.00 C ATOM 44 CD GLN A 68 16.908 3.055 -5.663 1.00 0.00 C ATOM 45 OE1 GLN A 68 16.442 4.121 -6.050 1.00 0.00 O ATOM 46 NE2 GLN A 68 17.887 2.468 -6.280 1.00 0.00 N ATOM 0 H GLN A 68 15.930 -1.621 -4.467 1.00 0.00 H new ATOM 0 HA GLN A 68 16.116 0.438 -2.418 1.00 0.00 H new ATOM 0 HB2 GLN A 68 17.514 0.562 -4.428 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.096 0.487 -5.454 1.00 0.00 H new ATOM 0 HG2 GLN A 68 15.296 2.637 -4.329 1.00 0.00 H new ATOM 0 HG3 GLN A 68 16.866 2.731 -3.555 1.00 0.00 H new ATOM 0 HE21 GLN A 68 18.251 1.581 -5.931 1.00 0.00 H new ATOM 0 HE22 GLN A 68 18.292 2.893 -7.114 1.00 0.00 H new ATOM 55 N PRO A 69 13.718 1.339 -2.577 1.00 0.00 N ATOM 56 CA PRO A 69 12.358 1.817 -2.701 1.00 0.00 C ATOM 57 C PRO A 69 12.184 2.546 -4.024 1.00 0.00 C ATOM 58 O PRO A 69 13.014 3.378 -4.405 1.00 0.00 O ATOM 59 CB PRO A 69 12.230 2.807 -1.540 1.00 0.00 C ATOM 60 CG PRO A 69 13.196 2.301 -0.550 1.00 0.00 C ATOM 61 CD PRO A 69 14.371 1.841 -1.354 1.00 0.00 C ATOM 0 HA PRO A 69 11.615 1.020 -2.675 1.00 0.00 H new ATOM 0 HB2 PRO A 69 12.469 3.824 -1.851 1.00 0.00 H new ATOM 0 HB3 PRO A 69 11.217 2.827 -1.139 1.00 0.00 H new ATOM 0 HG2 PRO A 69 13.482 3.080 0.156 1.00 0.00 H new ATOM 0 HG3 PRO A 69 12.772 1.483 0.033 1.00 0.00 H new ATOM 0 HD2 PRO A 69 15.066 2.654 -1.565 1.00 0.00 H new ATOM 0 HD3 PRO A 69 14.937 1.062 -0.843 1.00 0.00 H new ATOM 69 N THR A 70 11.136 2.231 -4.710 1.00 0.00 N ATOM 70 CA THR A 70 10.841 2.876 -5.970 1.00 0.00 C ATOM 71 C THR A 70 10.140 4.204 -5.680 1.00 0.00 C ATOM 72 O THR A 70 10.144 5.135 -6.489 1.00 0.00 O ATOM 73 CB THR A 70 9.973 1.945 -6.885 1.00 0.00 C ATOM 74 OG1 THR A 70 9.755 2.528 -8.182 1.00 0.00 O ATOM 75 CG2 THR A 70 8.630 1.644 -6.238 1.00 0.00 C ATOM 0 H THR A 70 10.457 1.525 -4.425 1.00 0.00 H new ATOM 0 HA THR A 70 11.764 3.072 -6.515 1.00 0.00 H new ATOM 0 HB THR A 70 10.530 1.017 -7.010 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.212 1.921 -8.727 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.047 0.996 -6.893 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.790 1.144 -5.283 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.088 2.576 -6.074 1.00 0.00 H new ATOM 83 N HIS A 71 9.558 4.265 -4.512 1.00 0.00 N ATOM 84 CA HIS A 71 8.909 5.419 -4.013 1.00 0.00 C ATOM 85 C HIS A 71 9.245 5.438 -2.531 1.00 0.00 C ATOM 86 O HIS A 71 9.281 4.372 -1.907 1.00 0.00 O ATOM 87 CB HIS A 71 7.394 5.286 -4.248 1.00 0.00 C ATOM 88 CG HIS A 71 6.596 6.543 -4.046 1.00 0.00 C ATOM 89 ND1 HIS A 71 5.659 7.004 -4.942 1.00 0.00 N ATOM 90 CD2 HIS A 71 6.572 7.407 -3.011 1.00 0.00 C ATOM 91 CE1 HIS A 71 5.112 8.101 -4.437 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.632 8.393 -3.258 1.00 0.00 N ATOM 0 H HIS A 71 9.529 3.475 -3.868 1.00 0.00 H new ATOM 0 HA HIS A 71 9.225 6.341 -4.500 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.231 4.933 -5.266 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.006 4.518 -3.578 1.00 0.00 H new ATOM 0 HD2 HIS A 71 7.190 7.340 -2.127 1.00 0.00 H new ATOM 0 HE1 HIS A 71 4.342 8.680 -4.925 1.00 0.00 H new ATOM 0 HE2 HIS A 71 5.391 9.180 -2.656 1.00 0.00 H new ATOM 100 N SER A 72 9.541 6.582 -1.991 1.00 0.00 N ATOM 101 CA SER A 72 9.886 6.693 -0.603 1.00 0.00 C ATOM 102 C SER A 72 8.620 6.771 0.245 1.00 0.00 C ATOM 103 O SER A 72 7.835 7.729 0.137 1.00 0.00 O ATOM 104 CB SER A 72 10.761 7.920 -0.392 1.00 0.00 C ATOM 105 OG SER A 72 11.901 7.875 -1.254 1.00 0.00 O ATOM 0 H SER A 72 9.551 7.466 -2.499 1.00 0.00 H new ATOM 0 HA SER A 72 10.446 5.811 -0.294 1.00 0.00 H new ATOM 0 HB2 SER A 72 10.184 8.824 -0.589 1.00 0.00 H new ATOM 0 HB3 SER A 72 11.085 7.969 0.648 1.00 0.00 H new ATOM 0 HG SER A 72 12.453 8.671 -1.108 1.00 0.00 H new ATOM 111 N TRP A 73 8.402 5.749 1.035 1.00 0.00 N ATOM 112 CA TRP A 73 7.245 5.668 1.890 1.00 0.00 C ATOM 113 C TRP A 73 7.632 5.595 3.344 1.00 0.00 C ATOM 114 O TRP A 73 8.714 5.115 3.687 1.00 0.00 O ATOM 115 CB TRP A 73 6.382 4.473 1.533 1.00 0.00 C ATOM 116 CG TRP A 73 5.700 4.607 0.223 1.00 0.00 C ATOM 117 CD1 TRP A 73 5.994 3.948 -0.925 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.612 5.481 -0.081 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.144 4.336 -1.918 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.288 5.280 -1.429 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.871 6.414 0.662 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.267 5.967 -2.058 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.857 7.095 0.031 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.566 6.866 -1.315 1.00 0.00 C ATOM 0 H TRP A 73 9.026 4.945 1.103 1.00 0.00 H new ATOM 0 HA TRP A 73 6.671 6.581 1.730 1.00 0.00 H new ATOM 0 HB2 TRP A 73 7.003 3.577 1.521 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.632 4.331 2.311 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.786 3.222 -1.037 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.147 3.978 -2.873 1.00 0.00 H new ATOM 0 HE3 TRP A 73 4.092 6.592 1.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 3.035 5.797 -3.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.277 7.818 0.585 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.762 7.418 -1.780 1.00 0.00 H new ATOM 135 N LYS A 74 6.760 6.085 4.188 1.00 0.00 N ATOM 136 CA LYS A 74 6.953 6.058 5.611 1.00 0.00 C ATOM 137 C LYS A 74 5.692 5.524 6.295 1.00 0.00 C ATOM 138 O LYS A 74 4.590 5.605 5.743 1.00 0.00 O ATOM 139 CB LYS A 74 7.279 7.445 6.123 1.00 0.00 C ATOM 140 CG LYS A 74 6.230 8.471 5.766 1.00 0.00 C ATOM 141 CD LYS A 74 6.485 9.803 6.423 1.00 0.00 C ATOM 142 CE LYS A 74 6.245 9.740 7.923 1.00 0.00 C ATOM 143 NZ LYS A 74 4.859 9.318 8.248 1.00 0.00 N ATOM 0 H LYS A 74 5.884 6.520 3.899 1.00 0.00 H new ATOM 0 HA LYS A 74 7.789 5.398 5.843 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.389 7.409 7.207 1.00 0.00 H new ATOM 0 HB3 LYS A 74 8.240 7.760 5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 74 6.206 8.601 4.684 1.00 0.00 H new ATOM 0 HG3 LYS A 74 5.249 8.103 6.065 1.00 0.00 H new ATOM 0 HD2 LYS A 74 7.512 10.114 6.231 1.00 0.00 H new ATOM 0 HD3 LYS A 74 5.835 10.558 5.981 1.00 0.00 H new ATOM 0 HE2 LYS A 74 6.951 9.043 8.374 1.00 0.00 H new ATOM 0 HE3 LYS A 74 6.438 10.719 8.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 4.494 9.898 9.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 4.253 9.443 7.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 4.858 8.317 8.529 1.00 0.00 H new ATOM 157 N VAL A 75 5.876 4.955 7.460 1.00 0.00 N ATOM 158 CA VAL A 75 4.805 4.382 8.262 1.00 0.00 C ATOM 159 C VAL A 75 3.816 5.470 8.706 1.00 0.00 C ATOM 160 O VAL A 75 4.226 6.610 8.989 1.00 0.00 O ATOM 161 CB VAL A 75 5.383 3.619 9.501 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.281 3.046 10.380 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.318 2.501 9.053 1.00 0.00 C ATOM 0 H VAL A 75 6.795 4.871 7.895 1.00 0.00 H new ATOM 0 HA VAL A 75 4.266 3.664 7.644 1.00 0.00 H new ATOM 0 HB VAL A 75 5.942 4.344 10.092 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.726 2.525 11.228 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.648 3.855 10.743 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.679 2.347 9.800 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.710 1.982 9.928 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.769 1.796 8.428 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.144 2.925 8.482 1.00 0.00 H new ATOM 173 N GLY A 76 2.532 5.137 8.713 1.00 0.00 N ATOM 174 CA GLY A 76 1.511 6.054 9.155 1.00 0.00 C ATOM 175 C GLY A 76 1.181 7.077 8.111 1.00 0.00 C ATOM 176 O GLY A 76 0.776 8.196 8.433 1.00 0.00 O ATOM 0 H GLY A 76 2.179 4.228 8.413 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.611 5.496 9.413 1.00 0.00 H new ATOM 0 HA3 GLY A 76 1.845 6.557 10.062 1.00 0.00 H new ATOM 180 N ASP A 77 1.355 6.712 6.869 1.00 0.00 N ATOM 181 CA ASP A 77 1.074 7.613 5.771 1.00 0.00 C ATOM 182 C ASP A 77 0.021 7.057 4.887 1.00 0.00 C ATOM 183 O ASP A 77 -0.146 5.829 4.790 1.00 0.00 O ATOM 184 CB ASP A 77 2.311 7.908 4.936 1.00 0.00 C ATOM 185 CG ASP A 77 2.773 9.347 5.083 1.00 0.00 C ATOM 186 OD1 ASP A 77 3.292 9.725 6.147 1.00 0.00 O ATOM 187 OD2 ASP A 77 2.595 10.136 4.128 1.00 0.00 O ATOM 0 H ASP A 77 1.692 5.792 6.586 1.00 0.00 H new ATOM 0 HA ASP A 77 0.729 8.545 6.219 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.117 7.237 5.234 1.00 0.00 H new ATOM 0 HB3 ASP A 77 2.097 7.702 3.887 1.00 0.00 H new ATOM 192 N LYS A 78 -0.676 7.937 4.235 1.00 0.00 N ATOM 193 CA LYS A 78 -1.685 7.573 3.317 1.00 0.00 C ATOM 194 C LYS A 78 -1.136 7.436 1.942 1.00 0.00 C ATOM 195 O LYS A 78 -0.299 8.229 1.491 1.00 0.00 O ATOM 196 CB LYS A 78 -2.798 8.592 3.324 1.00 0.00 C ATOM 197 CG LYS A 78 -3.707 8.479 4.501 1.00 0.00 C ATOM 198 CD LYS A 78 -4.525 7.207 4.404 1.00 0.00 C ATOM 199 CE LYS A 78 -5.516 7.085 5.522 1.00 0.00 C ATOM 200 NZ LYS A 78 -6.547 8.144 5.474 1.00 0.00 N ATOM 0 H LYS A 78 -0.549 8.944 4.335 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.083 6.607 3.627 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.364 9.592 3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.384 8.483 2.412 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -3.124 8.477 5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -4.369 9.344 4.544 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.052 7.188 3.450 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.857 6.346 4.417 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -5.998 6.109 5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -4.992 7.134 6.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -7.318 7.908 6.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.124 9.053 5.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.926 8.216 4.508 1.00 0.00 H new ATOM 214 N CYS A 79 -1.604 6.436 1.299 1.00 0.00 N ATOM 215 CA CYS A 79 -1.228 6.108 -0.027 1.00 0.00 C ATOM 216 C CYS A 79 -2.421 5.467 -0.686 1.00 0.00 C ATOM 217 O CYS A 79 -3.489 5.349 -0.070 1.00 0.00 O ATOM 218 CB CYS A 79 -0.062 5.122 0.020 1.00 0.00 C ATOM 219 SG CYS A 79 -0.394 3.652 1.024 1.00 0.00 S ATOM 0 H CYS A 79 -2.289 5.794 1.697 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.918 6.992 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.180 4.810 -0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.817 5.631 0.416 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.471 3.841 1.727 1.00 0.00 H new ATOM 225 N MET A 80 -2.288 5.102 -1.906 1.00 0.00 N ATOM 226 CA MET A 80 -3.311 4.372 -2.558 1.00 0.00 C ATOM 227 C MET A 80 -2.728 3.078 -2.992 1.00 0.00 C ATOM 228 O MET A 80 -1.660 3.051 -3.579 1.00 0.00 O ATOM 229 CB MET A 80 -3.902 5.123 -3.737 1.00 0.00 C ATOM 230 CG MET A 80 -4.471 6.480 -3.375 1.00 0.00 C ATOM 231 SD MET A 80 -5.506 7.154 -4.669 1.00 0.00 S ATOM 232 CE MET A 80 -6.835 5.949 -4.617 1.00 0.00 C ATOM 0 H MET A 80 -1.469 5.300 -2.481 1.00 0.00 H new ATOM 0 HA MET A 80 -4.137 4.214 -1.865 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.131 5.254 -4.496 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.690 4.517 -4.184 1.00 0.00 H new ATOM 0 HG2 MET A 80 -5.052 6.394 -2.457 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.653 7.171 -3.171 1.00 0.00 H new ATOM 0 HE1 MET A 80 -7.766 6.420 -4.932 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.602 5.122 -5.287 1.00 0.00 H new ATOM 0 HE3 MET A 80 -6.945 5.572 -3.600 1.00 0.00 H new ATOM 242 N ALA A 81 -3.395 2.027 -2.701 1.00 0.00 N ATOM 243 CA ALA A 81 -2.883 0.725 -2.976 1.00 0.00 C ATOM 244 C ALA A 81 -3.800 0.004 -3.901 1.00 0.00 C ATOM 245 O ALA A 81 -5.003 0.263 -3.915 1.00 0.00 O ATOM 246 CB ALA A 81 -2.723 -0.057 -1.691 1.00 0.00 C ATOM 0 H ALA A 81 -4.316 2.037 -2.263 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.906 0.824 -3.449 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.331 -1.049 -1.915 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.031 0.466 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.691 -0.152 -1.200 1.00 0.00 H new ATOM 252 N VAL A 82 -3.247 -0.850 -4.685 1.00 0.00 N ATOM 253 CA VAL A 82 -4.012 -1.666 -5.573 1.00 0.00 C ATOM 254 C VAL A 82 -4.472 -2.886 -4.818 1.00 0.00 C ATOM 255 O VAL A 82 -3.651 -3.667 -4.336 1.00 0.00 O ATOM 256 CB VAL A 82 -3.184 -2.069 -6.822 1.00 0.00 C ATOM 257 CG1 VAL A 82 -3.949 -3.046 -7.701 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.831 -0.830 -7.618 1.00 0.00 C ATOM 0 H VAL A 82 -2.240 -1.008 -4.733 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.874 -1.104 -5.932 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.273 -2.563 -6.483 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.342 -3.308 -8.567 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -4.177 -3.947 -7.131 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.878 -2.584 -8.036 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -2.249 -1.114 -8.495 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.745 -0.329 -7.936 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.244 -0.154 -6.997 1.00 0.00 H new ATOM 268 N TRP A 83 -5.770 -3.013 -4.676 1.00 0.00 N ATOM 269 CA TRP A 83 -6.367 -4.117 -3.970 1.00 0.00 C ATOM 270 C TRP A 83 -6.054 -5.385 -4.716 1.00 0.00 C ATOM 271 O TRP A 83 -6.435 -5.520 -5.862 1.00 0.00 O ATOM 272 CB TRP A 83 -7.884 -3.918 -3.894 1.00 0.00 C ATOM 273 CG TRP A 83 -8.586 -4.838 -2.953 1.00 0.00 C ATOM 274 CD1 TRP A 83 -8.043 -5.449 -1.881 1.00 0.00 C ATOM 275 CD2 TRP A 83 -9.968 -5.211 -2.970 1.00 0.00 C ATOM 276 NE1 TRP A 83 -8.982 -6.188 -1.234 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.178 -6.054 -1.872 1.00 0.00 C ATOM 278 CE3 TRP A 83 -11.043 -4.917 -3.798 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.417 -6.606 -1.581 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.276 -5.465 -3.513 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.452 -6.299 -2.413 1.00 0.00 C ATOM 0 H TRP A 83 -6.445 -2.347 -5.051 1.00 0.00 H new ATOM 0 HA TRP A 83 -5.969 -4.175 -2.957 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.088 -2.890 -3.595 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.305 -4.049 -4.891 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -7.009 -5.363 -1.580 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -8.817 -6.754 -0.402 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -10.916 -4.269 -4.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.556 -7.254 -0.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.117 -5.244 -4.153 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.430 -6.712 -2.214 1.00 0.00 H new ATOM 292 N SER A 84 -5.393 -6.303 -4.061 1.00 0.00 N ATOM 293 CA SER A 84 -4.956 -7.549 -4.674 1.00 0.00 C ATOM 294 C SER A 84 -6.148 -8.383 -5.148 1.00 0.00 C ATOM 295 O SER A 84 -6.015 -9.231 -6.020 1.00 0.00 O ATOM 296 CB SER A 84 -4.101 -8.348 -3.668 1.00 0.00 C ATOM 297 OG SER A 84 -3.560 -9.544 -4.233 1.00 0.00 O ATOM 0 H SER A 84 -5.136 -6.215 -3.078 1.00 0.00 H new ATOM 0 HA SER A 84 -4.353 -7.311 -5.550 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.286 -7.719 -3.310 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.711 -8.604 -2.801 1.00 0.00 H new ATOM 0 HG SER A 84 -3.026 -10.012 -3.558 1.00 0.00 H new ATOM 303 N GLU A 85 -7.309 -8.123 -4.594 1.00 0.00 N ATOM 304 CA GLU A 85 -8.466 -8.903 -4.929 1.00 0.00 C ATOM 305 C GLU A 85 -9.162 -8.401 -6.182 1.00 0.00 C ATOM 306 O GLU A 85 -9.559 -9.191 -7.025 1.00 0.00 O ATOM 307 CB GLU A 85 -9.437 -8.896 -3.779 1.00 0.00 C ATOM 308 CG GLU A 85 -8.844 -9.397 -2.477 1.00 0.00 C ATOM 309 CD GLU A 85 -8.290 -10.790 -2.586 1.00 0.00 C ATOM 310 OE1 GLU A 85 -9.072 -11.746 -2.748 1.00 0.00 O ATOM 311 OE2 GLU A 85 -7.074 -10.962 -2.526 1.00 0.00 O ATOM 0 H GLU A 85 -7.472 -7.381 -3.914 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.123 -9.918 -5.128 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.806 -7.881 -3.633 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.297 -9.514 -4.038 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.051 -8.720 -2.160 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -9.610 -9.375 -1.702 1.00 0.00 H new ATOM 318 N ASP A 86 -9.299 -7.092 -6.321 1.00 0.00 N ATOM 319 CA ASP A 86 -10.071 -6.566 -7.453 1.00 0.00 C ATOM 320 C ASP A 86 -9.197 -5.828 -8.436 1.00 0.00 C ATOM 321 O ASP A 86 -9.601 -5.556 -9.563 1.00 0.00 O ATOM 322 CB ASP A 86 -11.194 -5.675 -6.944 1.00 0.00 C ATOM 323 CG ASP A 86 -12.239 -5.342 -7.978 1.00 0.00 C ATOM 324 OD1 ASP A 86 -12.889 -6.260 -8.500 1.00 0.00 O ATOM 325 OD2 ASP A 86 -12.484 -4.158 -8.227 1.00 0.00 O ATOM 0 H ASP A 86 -8.905 -6.391 -5.694 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.504 -7.411 -7.988 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.678 -6.167 -6.100 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.763 -4.747 -6.568 1.00 0.00 H new ATOM 330 N GLY A 87 -8.002 -5.492 -8.008 1.00 0.00 N ATOM 331 CA GLY A 87 -7.054 -4.852 -8.905 1.00 0.00 C ATOM 332 C GLY A 87 -7.230 -3.353 -9.016 1.00 0.00 C ATOM 333 O GLY A 87 -6.497 -2.691 -9.745 1.00 0.00 O ATOM 0 H GLY A 87 -7.662 -5.646 -7.059 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -6.042 -5.064 -8.560 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -7.152 -5.294 -9.897 1.00 0.00 H new ATOM 337 N GLN A 88 -8.186 -2.814 -8.305 1.00 0.00 N ATOM 338 CA GLN A 88 -8.420 -1.377 -8.347 1.00 0.00 C ATOM 339 C GLN A 88 -7.660 -0.702 -7.232 1.00 0.00 C ATOM 340 O GLN A 88 -7.301 -1.350 -6.242 1.00 0.00 O ATOM 341 CB GLN A 88 -9.899 -1.051 -8.217 1.00 0.00 C ATOM 342 CG GLN A 88 -10.790 -1.723 -9.241 1.00 0.00 C ATOM 343 CD GLN A 88 -10.373 -1.438 -10.665 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.780 -0.440 -11.251 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.638 -2.339 -11.257 1.00 0.00 N ATOM 0 H GLN A 88 -8.814 -3.334 -7.693 1.00 0.00 H new ATOM 0 HA GLN A 88 -8.071 -1.010 -9.312 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -10.234 -1.339 -7.220 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -10.027 0.028 -8.297 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.778 -2.800 -9.074 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.817 -1.389 -9.095 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -9.317 -3.157 -10.738 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -9.384 -2.226 -12.238 1.00 0.00 H new ATOM 354 N CYS A 89 -7.431 0.575 -7.361 1.00 0.00 N ATOM 355 CA CYS A 89 -6.705 1.298 -6.348 1.00 0.00 C ATOM 356 C CYS A 89 -7.655 1.914 -5.334 1.00 0.00 C ATOM 357 O CYS A 89 -8.717 2.432 -5.687 1.00 0.00 O ATOM 358 CB CYS A 89 -5.769 2.342 -6.961 1.00 0.00 C ATOM 359 SG CYS A 89 -6.572 3.536 -8.043 1.00 0.00 S ATOM 0 H CYS A 89 -7.735 1.138 -8.155 1.00 0.00 H new ATOM 0 HA CYS A 89 -6.075 0.585 -5.816 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.272 2.881 -6.155 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -4.993 1.826 -7.526 1.00 0.00 H new ATOM 0 HG CYS A 89 -7.806 3.700 -7.668 1.00 0.00 H new ATOM 365 N TYR A 90 -7.290 1.804 -4.087 1.00 0.00 N ATOM 366 CA TYR A 90 -8.070 2.298 -2.972 1.00 0.00 C ATOM 367 C TYR A 90 -7.159 2.989 -1.993 1.00 0.00 C ATOM 368 O TYR A 90 -5.950 2.746 -2.006 1.00 0.00 O ATOM 369 CB TYR A 90 -8.800 1.154 -2.282 1.00 0.00 C ATOM 370 CG TYR A 90 -9.859 0.490 -3.129 1.00 0.00 C ATOM 371 CD1 TYR A 90 -11.139 0.994 -3.174 1.00 0.00 C ATOM 372 CD2 TYR A 90 -9.575 -0.648 -3.870 1.00 0.00 C ATOM 373 CE1 TYR A 90 -12.113 0.391 -3.936 1.00 0.00 C ATOM 374 CE2 TYR A 90 -10.539 -1.263 -4.633 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.808 -0.737 -4.663 1.00 0.00 C ATOM 376 OH TYR A 90 -12.777 -1.335 -5.431 1.00 0.00 O ATOM 0 H TYR A 90 -6.418 1.357 -3.804 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.811 3.005 -3.344 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -8.070 0.403 -1.980 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.264 1.532 -1.371 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -11.383 1.877 -2.602 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -8.577 -1.059 -3.847 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -13.112 0.801 -3.963 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -10.302 -2.149 -5.202 1.00 0.00 H new ATOM 0 HH TYR A 90 -12.400 -2.119 -5.882 1.00 0.00 H new ATOM 386 N GLU A 91 -7.706 3.857 -1.170 1.00 0.00 N ATOM 387 CA GLU A 91 -6.897 4.599 -0.226 1.00 0.00 C ATOM 388 C GLU A 91 -6.493 3.690 0.919 1.00 0.00 C ATOM 389 O GLU A 91 -7.333 3.041 1.536 1.00 0.00 O ATOM 390 CB GLU A 91 -7.655 5.802 0.322 1.00 0.00 C ATOM 391 CG GLU A 91 -6.787 6.738 1.163 1.00 0.00 C ATOM 392 CD GLU A 91 -7.553 7.903 1.724 1.00 0.00 C ATOM 393 OE1 GLU A 91 -8.060 8.724 0.935 1.00 0.00 O ATOM 394 OE2 GLU A 91 -7.688 8.012 2.971 1.00 0.00 O ATOM 0 H GLU A 91 -8.704 4.066 -1.135 1.00 0.00 H new ATOM 0 HA GLU A 91 -6.010 4.961 -0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -8.080 6.363 -0.510 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.489 5.450 0.929 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.343 6.174 1.983 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -5.966 7.111 0.551 1.00 0.00 H new ATOM 401 N ALA A 92 -5.235 3.647 1.195 1.00 0.00 N ATOM 402 CA ALA A 92 -4.721 2.802 2.235 1.00 0.00 C ATOM 403 C ALA A 92 -3.658 3.510 3.040 1.00 0.00 C ATOM 404 O ALA A 92 -3.003 4.428 2.557 1.00 0.00 O ATOM 405 CB ALA A 92 -4.180 1.528 1.643 1.00 0.00 C ATOM 0 H ALA A 92 -4.526 4.196 0.709 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.539 2.557 2.913 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.792 0.893 2.439 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -4.978 1.004 1.117 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.378 1.764 0.944 1.00 0.00 H new ATOM 411 N GLU A 93 -3.506 3.106 4.255 1.00 0.00 N ATOM 412 CA GLU A 93 -2.533 3.678 5.133 1.00 0.00 C ATOM 413 C GLU A 93 -1.486 2.642 5.492 1.00 0.00 C ATOM 414 O GLU A 93 -1.818 1.500 5.801 1.00 0.00 O ATOM 415 CB GLU A 93 -3.218 4.220 6.372 1.00 0.00 C ATOM 416 CG GLU A 93 -2.287 4.861 7.363 1.00 0.00 C ATOM 417 CD GLU A 93 -3.038 5.513 8.477 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.326 4.848 9.476 1.00 0.00 O ATOM 419 OE2 GLU A 93 -3.357 6.711 8.374 1.00 0.00 O ATOM 0 H GLU A 93 -4.059 2.360 4.676 1.00 0.00 H new ATOM 0 HA GLU A 93 -2.030 4.505 4.632 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.967 4.952 6.068 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.750 3.406 6.865 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.612 4.108 7.770 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.669 5.602 6.856 1.00 0.00 H new ATOM 426 N ILE A 94 -0.243 3.031 5.403 1.00 0.00 N ATOM 427 CA ILE A 94 0.884 2.159 5.694 1.00 0.00 C ATOM 428 C ILE A 94 1.034 1.903 7.187 1.00 0.00 C ATOM 429 O ILE A 94 1.189 2.835 7.978 1.00 0.00 O ATOM 430 CB ILE A 94 2.183 2.769 5.155 1.00 0.00 C ATOM 431 CG1 ILE A 94 2.040 3.040 3.672 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.355 1.836 5.414 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.117 3.913 3.113 1.00 0.00 C ATOM 0 H ILE A 94 0.029 3.974 5.123 1.00 0.00 H new ATOM 0 HA ILE A 94 0.688 1.207 5.201 1.00 0.00 H new ATOM 0 HB ILE A 94 2.376 3.709 5.671 1.00 0.00 H new ATOM 0 HG12 ILE A 94 2.040 2.090 3.137 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.073 3.509 3.489 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.269 2.284 5.025 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.459 1.672 6.486 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.178 0.883 4.916 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.947 4.062 2.047 1.00 0.00 H new ATOM 0 HD12 ILE A 94 3.104 4.877 3.621 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.086 3.437 3.263 1.00 0.00 H new ATOM 445 N GLU A 95 1.024 0.645 7.535 1.00 0.00 N ATOM 446 CA GLU A 95 1.164 0.195 8.905 1.00 0.00 C ATOM 447 C GLU A 95 2.586 -0.260 9.182 1.00 0.00 C ATOM 448 O GLU A 95 3.133 -0.021 10.252 1.00 0.00 O ATOM 449 CB GLU A 95 0.231 -0.971 9.117 1.00 0.00 C ATOM 450 CG GLU A 95 -1.216 -0.597 9.003 1.00 0.00 C ATOM 451 CD GLU A 95 -1.722 0.130 10.221 1.00 0.00 C ATOM 452 OE1 GLU A 95 -2.116 -0.535 11.207 1.00 0.00 O ATOM 453 OE2 GLU A 95 -1.751 1.364 10.228 1.00 0.00 O ATOM 0 H GLU A 95 0.916 -0.116 6.865 1.00 0.00 H new ATOM 0 HA GLU A 95 0.925 1.019 9.578 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.458 -1.747 8.386 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.413 -1.399 10.103 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.357 0.032 8.124 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.810 -1.498 8.849 1.00 0.00 H new ATOM 460 N GLU A 96 3.184 -0.908 8.209 1.00 0.00 N ATOM 461 CA GLU A 96 4.491 -1.469 8.353 1.00 0.00 C ATOM 462 C GLU A 96 5.181 -1.455 7.009 1.00 0.00 C ATOM 463 O GLU A 96 4.530 -1.615 5.993 1.00 0.00 O ATOM 464 CB GLU A 96 4.362 -2.902 8.897 1.00 0.00 C ATOM 465 CG GLU A 96 5.648 -3.683 8.933 1.00 0.00 C ATOM 466 CD GLU A 96 5.475 -5.062 9.525 1.00 0.00 C ATOM 467 OE1 GLU A 96 5.466 -5.201 10.768 1.00 0.00 O ATOM 468 OE2 GLU A 96 5.362 -6.034 8.769 1.00 0.00 O ATOM 0 H GLU A 96 2.766 -1.057 7.291 1.00 0.00 H new ATOM 0 HA GLU A 96 5.087 -0.885 9.054 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.953 -2.857 9.906 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.641 -3.444 8.285 1.00 0.00 H new ATOM 0 HG2 GLU A 96 6.042 -3.773 7.921 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.387 -3.132 9.515 1.00 0.00 H new ATOM 475 N ILE A 97 6.463 -1.217 6.998 1.00 0.00 N ATOM 476 CA ILE A 97 7.227 -1.219 5.769 1.00 0.00 C ATOM 477 C ILE A 97 8.349 -2.212 5.889 1.00 0.00 C ATOM 478 O ILE A 97 8.941 -2.348 6.959 1.00 0.00 O ATOM 479 CB ILE A 97 7.846 0.175 5.472 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.763 1.228 5.413 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.641 0.165 4.153 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.291 2.614 5.222 1.00 0.00 C ATOM 0 H ILE A 97 7.012 -1.016 7.834 1.00 0.00 H new ATOM 0 HA ILE A 97 6.548 -1.481 4.957 1.00 0.00 H new ATOM 0 HB ILE A 97 8.535 0.413 6.283 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.081 0.991 4.596 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.182 1.193 6.334 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.061 1.155 3.974 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.448 -0.565 4.220 1.00 0.00 H new ATOM 0 HG23 ILE A 97 7.978 -0.102 3.330 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.460 3.319 5.189 1.00 0.00 H new ATOM 0 HD12 ILE A 97 7.950 2.870 6.051 1.00 0.00 H new ATOM 0 HD13 ILE A 97 7.848 2.665 4.286 1.00 0.00 H new ATOM 494 N ASP A 98 8.605 -2.917 4.830 1.00 0.00 N ATOM 495 CA ASP A 98 9.725 -3.802 4.747 1.00 0.00 C ATOM 496 C ASP A 98 10.567 -3.332 3.601 1.00 0.00 C ATOM 497 O ASP A 98 10.292 -3.651 2.440 1.00 0.00 O ATOM 498 CB ASP A 98 9.292 -5.238 4.511 1.00 0.00 C ATOM 499 CG ASP A 98 10.456 -6.199 4.544 1.00 0.00 C ATOM 500 OD1 ASP A 98 11.116 -6.410 3.522 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.730 -6.773 5.619 1.00 0.00 O ATOM 0 H ASP A 98 8.032 -2.893 3.986 1.00 0.00 H new ATOM 0 HA ASP A 98 10.277 -3.788 5.687 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.565 -5.525 5.270 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.791 -5.310 3.546 1.00 0.00 H new ATOM 506 N GLU A 99 11.533 -2.495 3.897 1.00 0.00 N ATOM 507 CA GLU A 99 12.374 -1.930 2.865 1.00 0.00 C ATOM 508 C GLU A 99 13.235 -2.982 2.178 1.00 0.00 C ATOM 509 O GLU A 99 13.631 -2.806 1.031 1.00 0.00 O ATOM 510 CB GLU A 99 13.219 -0.782 3.397 1.00 0.00 C ATOM 511 CG GLU A 99 14.110 -1.141 4.567 1.00 0.00 C ATOM 512 CD GLU A 99 14.980 0.001 4.979 1.00 0.00 C ATOM 513 OE1 GLU A 99 16.088 0.138 4.439 1.00 0.00 O ATOM 514 OE2 GLU A 99 14.567 0.805 5.829 1.00 0.00 O ATOM 0 H GLU A 99 11.757 -2.189 4.844 1.00 0.00 H new ATOM 0 HA GLU A 99 11.705 -1.525 2.106 1.00 0.00 H new ATOM 0 HB2 GLU A 99 13.842 -0.402 2.587 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.557 0.030 3.698 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.493 -1.450 5.411 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.734 -1.994 4.299 1.00 0.00 H new ATOM 521 N GLU A 100 13.477 -4.089 2.876 1.00 0.00 N ATOM 522 CA GLU A 100 14.307 -5.167 2.383 1.00 0.00 C ATOM 523 C GLU A 100 13.717 -5.724 1.087 1.00 0.00 C ATOM 524 O GLU A 100 14.422 -5.902 0.086 1.00 0.00 O ATOM 525 CB GLU A 100 14.373 -6.265 3.436 1.00 0.00 C ATOM 526 CG GLU A 100 15.406 -7.335 3.165 1.00 0.00 C ATOM 527 CD GLU A 100 16.807 -6.785 3.247 1.00 0.00 C ATOM 528 OE1 GLU A 100 17.354 -6.678 4.376 1.00 0.00 O ATOM 529 OE2 GLU A 100 17.385 -6.419 2.204 1.00 0.00 O ATOM 0 H GLU A 100 13.096 -4.257 3.807 1.00 0.00 H new ATOM 0 HA GLU A 100 15.311 -4.794 2.181 1.00 0.00 H new ATOM 0 HB2 GLU A 100 14.585 -5.810 4.404 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.393 -6.736 3.513 1.00 0.00 H new ATOM 0 HG2 GLU A 100 15.290 -8.145 3.885 1.00 0.00 H new ATOM 0 HG3 GLU A 100 15.239 -7.761 2.176 1.00 0.00 H new ATOM 536 N ASN A 101 12.425 -5.962 1.102 1.00 0.00 N ATOM 537 CA ASN A 101 11.723 -6.467 -0.072 1.00 0.00 C ATOM 538 C ASN A 101 11.099 -5.339 -0.859 1.00 0.00 C ATOM 539 O ASN A 101 10.664 -5.529 -1.992 1.00 0.00 O ATOM 540 CB ASN A 101 10.638 -7.482 0.314 1.00 0.00 C ATOM 541 CG ASN A 101 11.184 -8.758 0.927 1.00 0.00 C ATOM 542 OD1 ASN A 101 11.465 -9.739 0.222 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.362 -8.758 2.219 1.00 0.00 N ATOM 0 H ASN A 101 11.829 -5.815 1.917 1.00 0.00 H new ATOM 0 HA ASN A 101 12.464 -6.969 -0.694 1.00 0.00 H new ATOM 0 HB2 ASN A 101 9.952 -7.015 1.021 1.00 0.00 H new ATOM 0 HB3 ASN A 101 10.058 -7.735 -0.574 1.00 0.00 H new ATOM 0 HD21 ASN A 101 11.744 -9.583 2.681 1.00 0.00 H new ATOM 0 HD22 ASN A 101 11.119 -7.933 2.767 1.00 0.00 H new ATOM 550 N GLY A 102 11.071 -4.167 -0.271 1.00 0.00 N ATOM 551 CA GLY A 102 10.441 -3.031 -0.905 1.00 0.00 C ATOM 552 C GLY A 102 8.937 -3.186 -0.887 1.00 0.00 C ATOM 553 O GLY A 102 8.241 -2.863 -1.866 1.00 0.00 O ATOM 0 H GLY A 102 11.476 -3.974 0.645 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.725 -2.114 -0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.791 -2.939 -1.933 1.00 0.00 H new ATOM 557 N THR A 103 8.435 -3.687 0.211 1.00 0.00 N ATOM 558 CA THR A 103 7.046 -3.954 0.372 1.00 0.00 C ATOM 559 C THR A 103 6.514 -3.238 1.595 1.00 0.00 C ATOM 560 O THR A 103 7.280 -2.859 2.480 1.00 0.00 O ATOM 561 CB THR A 103 6.812 -5.474 0.495 1.00 0.00 C ATOM 562 OG1 THR A 103 7.663 -6.004 1.525 1.00 0.00 O ATOM 563 CG2 THR A 103 7.133 -6.178 -0.806 1.00 0.00 C ATOM 0 H THR A 103 8.998 -3.922 1.029 1.00 0.00 H new ATOM 0 HA THR A 103 6.511 -3.587 -0.504 1.00 0.00 H new ATOM 0 HB THR A 103 5.763 -5.640 0.739 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.515 -6.969 1.607 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.960 -7.248 -0.693 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.493 -5.789 -1.598 1.00 0.00 H new ATOM 0 HG23 THR A 103 8.177 -6.005 -1.065 1.00 0.00 H new ATOM 571 N ALA A 104 5.239 -2.997 1.627 1.00 0.00 N ATOM 572 CA ALA A 104 4.637 -2.374 2.768 1.00 0.00 C ATOM 573 C ALA A 104 3.297 -2.986 3.075 1.00 0.00 C ATOM 574 O ALA A 104 2.589 -3.464 2.184 1.00 0.00 O ATOM 575 CB ALA A 104 4.504 -0.881 2.561 1.00 0.00 C ATOM 0 H ALA A 104 4.591 -3.223 0.872 1.00 0.00 H new ATOM 0 HA ALA A 104 5.291 -2.544 3.623 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.044 -0.431 3.441 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.491 -0.446 2.405 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.881 -0.689 1.688 1.00 0.00 H new ATOM 581 N ALA A 105 2.972 -2.994 4.324 1.00 0.00 N ATOM 582 CA ALA A 105 1.717 -3.466 4.788 1.00 0.00 C ATOM 583 C ALA A 105 0.841 -2.288 4.977 1.00 0.00 C ATOM 584 O ALA A 105 1.174 -1.362 5.723 1.00 0.00 O ATOM 585 CB ALA A 105 1.861 -4.229 6.070 1.00 0.00 C ATOM 0 H ALA A 105 3.589 -2.664 5.066 1.00 0.00 H new ATOM 0 HA ALA A 105 1.286 -4.153 4.060 1.00 0.00 H new ATOM 0 HB1 ALA A 105 0.882 -4.577 6.398 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.516 -5.086 5.912 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.290 -3.580 6.833 1.00 0.00 H new ATOM 591 N ILE A 106 -0.242 -2.300 4.305 1.00 0.00 N ATOM 592 CA ILE A 106 -1.136 -1.192 4.298 1.00 0.00 C ATOM 593 C ILE A 106 -2.524 -1.621 4.709 1.00 0.00 C ATOM 594 O ILE A 106 -2.877 -2.790 4.591 1.00 0.00 O ATOM 595 CB ILE A 106 -1.144 -0.490 2.897 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.412 -1.479 1.755 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.141 0.263 2.644 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.862 -1.778 1.512 1.00 0.00 C ATOM 0 H ILE A 106 -0.546 -3.088 3.732 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.785 -0.464 5.029 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.965 0.226 2.918 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.979 -1.080 0.838 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.894 -2.413 1.972 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.098 0.736 1.663 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.272 1.027 3.410 1.00 0.00 H new ATOM 0 HG23 ILE A 106 0.981 -0.430 2.676 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.954 -2.485 0.688 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.300 -2.210 2.412 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.386 -0.856 1.260 1.00 0.00 H new ATOM 610 N THR A 107 -3.269 -0.700 5.221 1.00 0.00 N ATOM 611 CA THR A 107 -4.621 -0.928 5.609 1.00 0.00 C ATOM 612 C THR A 107 -5.534 0.010 4.837 1.00 0.00 C ATOM 613 O THR A 107 -5.377 1.228 4.897 1.00 0.00 O ATOM 614 CB THR A 107 -4.782 -0.729 7.124 1.00 0.00 C ATOM 615 OG1 THR A 107 -3.880 -1.622 7.785 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.203 -1.034 7.573 1.00 0.00 C ATOM 0 H THR A 107 -2.948 0.254 5.385 1.00 0.00 H new ATOM 0 HA THR A 107 -4.897 -1.956 5.376 1.00 0.00 H new ATOM 0 HB THR A 107 -4.565 0.310 7.373 1.00 0.00 H new ATOM 0 HG1 THR A 107 -3.905 -1.457 8.751 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.285 -0.884 8.650 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.897 -0.368 7.060 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.447 -2.069 7.331 1.00 0.00 H new ATOM 624 N PHE A 108 -6.440 -0.567 4.092 1.00 0.00 N ATOM 625 CA PHE A 108 -7.374 0.168 3.277 1.00 0.00 C ATOM 626 C PHE A 108 -8.341 0.932 4.152 1.00 0.00 C ATOM 627 O PHE A 108 -9.068 0.339 4.974 1.00 0.00 O ATOM 628 CB PHE A 108 -8.121 -0.771 2.344 1.00 0.00 C ATOM 629 CG PHE A 108 -7.240 -1.469 1.348 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.892 -0.838 0.168 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.771 -2.755 1.583 1.00 0.00 C ATOM 632 CE1 PHE A 108 -6.099 -1.466 -0.763 1.00 0.00 C ATOM 633 CE2 PHE A 108 -5.976 -3.395 0.651 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.639 -2.747 -0.526 1.00 0.00 C ATOM 0 H PHE A 108 -6.552 -1.579 4.033 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.820 0.882 2.668 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.643 -1.520 2.940 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.882 -0.204 1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.248 0.163 -0.025 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -7.030 -3.259 2.502 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.836 -0.958 -1.679 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.619 -4.397 0.840 1.00 0.00 H new ATOM 0 HZ PHE A 108 -5.018 -3.242 -1.257 1.00 0.00 H new ATOM 644 N ALA A 109 -8.351 2.228 3.963 1.00 0.00 N ATOM 645 CA ALA A 109 -9.127 3.142 4.768 1.00 0.00 C ATOM 646 C ALA A 109 -10.612 2.868 4.646 1.00 0.00 C ATOM 647 O ALA A 109 -11.134 2.681 3.541 1.00 0.00 O ATOM 648 CB ALA A 109 -8.812 4.580 4.390 1.00 0.00 C ATOM 0 H ALA A 109 -7.810 2.688 3.231 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.850 2.986 5.811 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -9.405 5.256 5.006 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.752 4.775 4.554 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -9.053 4.741 3.339 1.00 0.00 H new ATOM 654 N GLY A 110 -11.273 2.776 5.772 1.00 0.00 N ATOM 655 CA GLY A 110 -12.694 2.561 5.784 1.00 0.00 C ATOM 656 C GLY A 110 -13.039 1.097 5.830 1.00 0.00 C ATOM 657 O GLY A 110 -13.845 0.664 6.665 1.00 0.00 O ATOM 0 H GLY A 110 -10.846 2.847 6.695 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -13.130 3.064 6.647 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -13.137 3.011 4.895 1.00 0.00 H new ATOM 661 N TYR A 111 -12.434 0.323 4.943 1.00 0.00 N ATOM 662 CA TYR A 111 -12.696 -1.103 4.888 1.00 0.00 C ATOM 663 C TYR A 111 -12.068 -1.818 6.054 1.00 0.00 C ATOM 664 O TYR A 111 -12.686 -2.688 6.660 1.00 0.00 O ATOM 665 CB TYR A 111 -12.195 -1.706 3.591 1.00 0.00 C ATOM 666 CG TYR A 111 -12.710 -1.009 2.380 1.00 0.00 C ATOM 667 CD1 TYR A 111 -13.980 -1.242 1.936 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.913 -0.137 1.671 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.467 -0.632 0.821 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.386 0.493 0.546 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.674 0.241 0.119 1.00 0.00 C ATOM 672 OH TYR A 111 -14.177 0.869 -1.014 1.00 0.00 O ATOM 0 H TYR A 111 -11.761 0.658 4.254 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.777 -1.231 4.938 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.105 -1.678 3.582 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.487 -2.755 3.550 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.613 -1.926 2.482 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.903 0.054 2.004 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.475 -0.834 0.490 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.756 1.180 0.000 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.569 0.719 -1.768 1.00 0.00 H new ATOM 682 N GLY A 112 -10.842 -1.449 6.363 1.00 0.00 N ATOM 683 CA GLY A 112 -10.149 -2.061 7.465 1.00 0.00 C ATOM 684 C GLY A 112 -9.347 -3.266 7.038 1.00 0.00 C ATOM 685 O GLY A 112 -8.827 -4.005 7.872 1.00 0.00 O ATOM 0 H GLY A 112 -10.312 -0.732 5.867 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.485 -1.329 7.925 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.871 -2.359 8.225 1.00 0.00 H new ATOM 689 N ASN A 113 -9.245 -3.483 5.743 1.00 0.00 N ATOM 690 CA ASN A 113 -8.464 -4.599 5.235 1.00 0.00 C ATOM 691 C ASN A 113 -7.016 -4.250 5.221 1.00 0.00 C ATOM 692 O ASN A 113 -6.662 -3.106 5.007 1.00 0.00 O ATOM 693 CB ASN A 113 -8.873 -5.029 3.840 1.00 0.00 C ATOM 694 CG ASN A 113 -10.185 -5.754 3.764 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.133 -5.479 4.512 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.250 -6.684 2.869 1.00 0.00 N ATOM 0 H ASN A 113 -9.688 -2.909 5.026 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.656 -5.434 5.909 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -8.925 -4.146 3.203 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.094 -5.672 3.430 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.107 -7.225 2.757 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.444 -6.877 2.274 1.00 0.00 H new ATOM 703 N ALA A 114 -6.181 -5.221 5.413 1.00 0.00 N ATOM 704 CA ALA A 114 -4.759 -4.983 5.483 1.00 0.00 C ATOM 705 C ALA A 114 -4.015 -6.040 4.721 1.00 0.00 C ATOM 706 O ALA A 114 -4.306 -7.230 4.864 1.00 0.00 O ATOM 707 CB ALA A 114 -4.299 -4.938 6.924 1.00 0.00 C ATOM 0 H ALA A 114 -6.454 -6.197 5.526 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.546 -4.016 5.027 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.225 -4.758 6.957 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.818 -4.135 7.447 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.523 -5.889 7.407 1.00 0.00 H new ATOM 713 N GLU A 115 -3.074 -5.628 3.912 1.00 0.00 N ATOM 714 CA GLU A 115 -2.322 -6.555 3.108 1.00 0.00 C ATOM 715 C GLU A 115 -0.937 -6.017 2.827 1.00 0.00 C ATOM 716 O GLU A 115 -0.676 -4.816 3.016 1.00 0.00 O ATOM 717 CB GLU A 115 -3.066 -6.868 1.803 1.00 0.00 C ATOM 718 CG GLU A 115 -3.315 -5.699 0.889 1.00 0.00 C ATOM 719 CD GLU A 115 -4.019 -6.152 -0.376 1.00 0.00 C ATOM 720 OE1 GLU A 115 -5.221 -6.508 -0.318 1.00 0.00 O ATOM 721 OE2 GLU A 115 -3.354 -6.226 -1.434 1.00 0.00 O ATOM 0 H GLU A 115 -2.809 -4.650 3.792 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.215 -7.485 3.666 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.496 -7.618 1.254 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -4.026 -7.318 2.054 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.921 -4.952 1.402 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.369 -5.221 0.634 1.00 0.00 H new ATOM 728 N VAL A 116 -0.055 -6.893 2.417 1.00 0.00 N ATOM 729 CA VAL A 116 1.286 -6.525 2.072 1.00 0.00 C ATOM 730 C VAL A 116 1.356 -6.334 0.574 1.00 0.00 C ATOM 731 O VAL A 116 1.058 -7.251 -0.206 1.00 0.00 O ATOM 732 CB VAL A 116 2.323 -7.594 2.513 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.747 -7.131 2.217 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.169 -7.918 3.990 1.00 0.00 C ATOM 0 H VAL A 116 -0.253 -7.888 2.314 1.00 0.00 H new ATOM 0 HA VAL A 116 1.536 -5.603 2.597 1.00 0.00 H new ATOM 0 HB VAL A 116 2.132 -8.500 1.938 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.453 -7.898 2.536 1.00 0.00 H new ATOM 0 HG12 VAL A 116 3.858 -6.958 1.147 1.00 0.00 H new ATOM 0 HG13 VAL A 116 3.948 -6.206 2.757 1.00 0.00 H new ATOM 0 HG21 VAL A 116 2.905 -8.669 4.277 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.324 -7.014 4.579 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.167 -8.304 4.175 1.00 0.00 H new ATOM 744 N THR A 117 1.703 -5.168 0.181 1.00 0.00 N ATOM 745 CA THR A 117 1.781 -4.820 -1.190 1.00 0.00 C ATOM 746 C THR A 117 3.100 -4.077 -1.423 1.00 0.00 C ATOM 747 O THR A 117 3.573 -3.347 -0.541 1.00 0.00 O ATOM 748 CB THR A 117 0.538 -3.977 -1.624 1.00 0.00 C ATOM 749 OG1 THR A 117 0.493 -3.801 -3.046 1.00 0.00 O ATOM 750 CG2 THR A 117 0.522 -2.626 -0.949 1.00 0.00 C ATOM 0 H THR A 117 1.947 -4.409 0.817 1.00 0.00 H new ATOM 0 HA THR A 117 1.768 -5.717 -1.810 1.00 0.00 H new ATOM 0 HB THR A 117 -0.343 -4.537 -1.311 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.296 -3.272 -3.285 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.356 -2.067 -1.274 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.487 -2.760 0.132 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.423 -2.074 -1.217 1.00 0.00 H new ATOM 758 N PRO A 118 3.768 -4.330 -2.540 1.00 0.00 N ATOM 759 CA PRO A 118 5.023 -3.691 -2.850 1.00 0.00 C ATOM 760 C PRO A 118 4.843 -2.189 -3.012 1.00 0.00 C ATOM 761 O PRO A 118 3.787 -1.726 -3.467 1.00 0.00 O ATOM 762 CB PRO A 118 5.442 -4.336 -4.169 1.00 0.00 C ATOM 763 CG PRO A 118 4.180 -4.799 -4.762 1.00 0.00 C ATOM 764 CD PRO A 118 3.329 -5.217 -3.612 1.00 0.00 C ATOM 0 HA PRO A 118 5.767 -3.818 -2.063 1.00 0.00 H new ATOM 0 HB2 PRO A 118 5.948 -3.622 -4.818 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.132 -5.164 -4.006 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.702 -4.005 -5.336 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.350 -5.630 -5.447 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.268 -5.093 -3.829 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.482 -6.266 -3.357 1.00 0.00 H new ATOM 772 N LEU A 119 5.858 -1.444 -2.642 1.00 0.00 N ATOM 773 CA LEU A 119 5.867 0.021 -2.730 1.00 0.00 C ATOM 774 C LEU A 119 5.523 0.503 -4.138 1.00 0.00 C ATOM 775 O LEU A 119 4.994 1.591 -4.310 1.00 0.00 O ATOM 776 CB LEU A 119 7.237 0.577 -2.328 1.00 0.00 C ATOM 777 CG LEU A 119 7.777 0.136 -0.968 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.082 0.836 -0.660 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.763 0.365 0.133 1.00 0.00 C ATOM 0 H LEU A 119 6.722 -1.833 -2.263 1.00 0.00 H new ATOM 0 HA LEU A 119 5.106 0.388 -2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 119 7.960 0.290 -3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.180 1.665 -2.336 1.00 0.00 H new ATOM 0 HG LEU A 119 7.967 -0.936 -1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.450 0.508 0.312 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.816 0.591 -1.427 1.00 0.00 H new ATOM 0 HD13 LEU A 119 8.921 1.914 -0.643 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.181 0.040 1.086 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.518 1.426 0.187 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.859 -0.206 -0.080 1.00 0.00 H new ATOM 791 N LEU A 120 5.816 -0.329 -5.128 1.00 0.00 N ATOM 792 CA LEU A 120 5.533 -0.037 -6.527 1.00 0.00 C ATOM 793 C LEU A 120 4.028 0.017 -6.798 1.00 0.00 C ATOM 794 O LEU A 120 3.580 0.660 -7.744 1.00 0.00 O ATOM 795 CB LEU A 120 6.254 -1.063 -7.434 1.00 0.00 C ATOM 796 CG LEU A 120 5.739 -2.514 -7.431 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.641 -2.699 -8.450 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.868 -3.487 -7.664 1.00 0.00 C ATOM 0 H LEU A 120 6.261 -1.235 -4.981 1.00 0.00 H new ATOM 0 HA LEU A 120 5.920 0.954 -6.763 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.208 -0.694 -8.459 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.306 -1.081 -7.148 1.00 0.00 H new ATOM 0 HG LEU A 120 5.318 -2.721 -6.447 1.00 0.00 H new ATOM 0 HD11 LEU A 120 4.294 -3.732 -8.428 1.00 0.00 H new ATOM 0 HD12 LEU A 120 3.811 -2.033 -8.215 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.024 -2.466 -9.444 1.00 0.00 H new ATOM 0 HD21 LEU A 120 6.478 -4.505 -7.657 1.00 0.00 H new ATOM 0 HD22 LEU A 120 7.331 -3.282 -8.629 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.611 -3.378 -6.874 1.00 0.00 H new ATOM 810 N ASN A 121 3.256 -0.639 -5.956 1.00 0.00 N ATOM 811 CA ASN A 121 1.801 -0.685 -6.109 1.00 0.00 C ATOM 812 C ASN A 121 1.150 0.427 -5.344 1.00 0.00 C ATOM 813 O ASN A 121 -0.041 0.696 -5.500 1.00 0.00 O ATOM 814 CB ASN A 121 1.235 -2.037 -5.672 1.00 0.00 C ATOM 815 CG ASN A 121 1.373 -3.105 -6.732 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.347 -2.829 -7.924 1.00 0.00 O ATOM 817 ND2 ASN A 121 1.479 -4.328 -6.317 1.00 0.00 N ATOM 0 H ASN A 121 3.608 -1.154 -5.149 1.00 0.00 H new ATOM 0 HA ASN A 121 1.578 -0.555 -7.168 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.747 -2.363 -4.766 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.182 -1.919 -5.418 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.543 -5.091 -6.990 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.498 -4.527 -5.317 1.00 0.00 H new ATOM 824 N LEU A 122 1.924 1.051 -4.502 1.00 0.00 N ATOM 825 CA LEU A 122 1.466 2.181 -3.745 1.00 0.00 C ATOM 826 C LEU A 122 1.605 3.448 -4.566 1.00 0.00 C ATOM 827 O LEU A 122 2.660 3.720 -5.144 1.00 0.00 O ATOM 828 CB LEU A 122 2.259 2.318 -2.442 1.00 0.00 C ATOM 829 CG LEU A 122 2.199 1.130 -1.490 1.00 0.00 C ATOM 830 CD1 LEU A 122 2.991 1.399 -0.231 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.773 0.804 -1.143 1.00 0.00 C ATOM 0 H LEU A 122 2.893 0.790 -4.321 1.00 0.00 H new ATOM 0 HA LEU A 122 0.416 2.025 -3.498 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.303 2.502 -2.694 1.00 0.00 H new ATOM 0 HB3 LEU A 122 1.898 3.200 -1.913 1.00 0.00 H new ATOM 0 HG LEU A 122 2.644 0.274 -1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 122 2.930 0.534 0.429 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.033 1.585 -0.490 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.582 2.272 0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.750 -0.047 -0.462 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.309 1.666 -0.663 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.225 0.557 -2.052 1.00 0.00 H new ATOM 843 N LYS A 123 0.542 4.180 -4.653 1.00 0.00 N ATOM 844 CA LYS A 123 0.529 5.456 -5.315 1.00 0.00 C ATOM 845 C LYS A 123 0.337 6.506 -4.261 1.00 0.00 C ATOM 846 O LYS A 123 -0.170 6.196 -3.176 1.00 0.00 O ATOM 847 CB LYS A 123 -0.663 5.602 -6.274 1.00 0.00 C ATOM 848 CG LYS A 123 -0.805 4.576 -7.368 1.00 0.00 C ATOM 849 CD LYS A 123 -1.861 5.032 -8.381 1.00 0.00 C ATOM 850 CE LYS A 123 -3.232 5.265 -7.743 1.00 0.00 C ATOM 851 NZ LYS A 123 -4.192 5.860 -8.696 1.00 0.00 N ATOM 0 H LYS A 123 -0.360 3.909 -4.261 1.00 0.00 H new ATOM 0 HA LYS A 123 1.459 5.552 -5.875 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.577 5.589 -5.680 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.601 6.585 -6.741 1.00 0.00 H new ATOM 0 HG2 LYS A 123 0.152 4.431 -7.869 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -1.090 3.614 -6.941 1.00 0.00 H new ATOM 0 HD2 LYS A 123 -1.526 5.953 -8.859 1.00 0.00 H new ATOM 0 HD3 LYS A 123 -1.953 4.281 -9.166 1.00 0.00 H new ATOM 0 HE2 LYS A 123 -3.626 4.318 -7.375 1.00 0.00 H new ATOM 0 HE3 LYS A 123 -3.123 5.922 -6.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 -5.131 5.436 -8.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 -4.248 6.886 -8.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 -3.874 5.677 -9.669 1.00 0.00 H new ATOM 865 N PRO A 124 0.729 7.741 -4.525 1.00 0.00 N ATOM 866 CA PRO A 124 0.402 8.845 -3.648 1.00 0.00 C ATOM 867 C PRO A 124 -1.102 9.122 -3.709 1.00 0.00 C ATOM 868 O PRO A 124 -1.780 8.733 -4.680 1.00 0.00 O ATOM 869 CB PRO A 124 1.202 10.017 -4.224 1.00 0.00 C ATOM 870 CG PRO A 124 1.464 9.650 -5.641 1.00 0.00 C ATOM 871 CD PRO A 124 1.548 8.157 -5.677 1.00 0.00 C ATOM 0 HA PRO A 124 0.642 8.657 -2.601 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.640 10.949 -4.156 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.133 10.165 -3.677 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.666 10.011 -6.290 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.391 10.101 -5.995 1.00 0.00 H new ATOM 0 HD2 PRO A 124 1.159 7.755 -6.613 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.577 7.810 -5.585 1.00 0.00 H new ATOM 879 N VAL A 125 -1.629 9.734 -2.683 1.00 0.00 N ATOM 880 CA VAL A 125 -3.039 10.042 -2.640 1.00 0.00 C ATOM 881 C VAL A 125 -3.365 11.187 -3.590 1.00 0.00 C ATOM 882 O VAL A 125 -3.159 12.370 -3.275 1.00 0.00 O ATOM 883 CB VAL A 125 -3.540 10.344 -1.200 1.00 0.00 C ATOM 884 CG1 VAL A 125 -5.003 10.778 -1.195 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.383 9.118 -0.331 1.00 0.00 C ATOM 0 H VAL A 125 -1.103 10.032 -1.861 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.574 9.152 -2.972 1.00 0.00 H new ATOM 0 HB VAL A 125 -2.937 11.162 -0.806 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.319 10.981 -0.172 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -5.117 11.681 -1.795 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.620 9.983 -1.614 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.736 9.338 0.676 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -3.967 8.298 -0.749 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.332 8.832 -0.292 1.00 0.00 H new ATOM 895 N GLU A 126 -3.799 10.819 -4.772 1.00 0.00 N ATOM 896 CA GLU A 126 -4.190 11.764 -5.762 1.00 0.00 C ATOM 897 C GLU A 126 -5.584 12.307 -5.456 1.00 0.00 C ATOM 898 O GLU A 126 -6.585 11.570 -5.433 1.00 0.00 O ATOM 899 CB GLU A 126 -4.075 11.178 -7.186 1.00 0.00 C ATOM 900 CG GLU A 126 -4.777 9.839 -7.399 1.00 0.00 C ATOM 901 CD GLU A 126 -4.652 9.346 -8.819 1.00 0.00 C ATOM 902 OE1 GLU A 126 -5.446 9.775 -9.677 1.00 0.00 O ATOM 903 OE2 GLU A 126 -3.760 8.515 -9.113 1.00 0.00 O ATOM 0 H GLU A 126 -3.887 9.846 -5.065 1.00 0.00 H new ATOM 0 HA GLU A 126 -3.499 12.607 -5.730 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -4.484 11.900 -7.892 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -3.019 11.058 -7.428 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -4.354 9.098 -6.721 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -5.832 9.940 -7.143 1.00 0.00 H new ATOM 910 N GLU A 127 -5.631 13.581 -5.194 1.00 0.00 N ATOM 911 CA GLU A 127 -6.862 14.284 -4.844 1.00 0.00 C ATOM 912 C GLU A 127 -7.456 14.914 -6.089 1.00 0.00 C ATOM 913 O GLU A 127 -8.479 15.599 -6.060 1.00 0.00 O ATOM 914 CB GLU A 127 -6.552 15.342 -3.794 1.00 0.00 C ATOM 915 CG GLU A 127 -5.966 14.771 -2.517 1.00 0.00 C ATOM 916 CD GLU A 127 -5.518 15.836 -1.557 1.00 0.00 C ATOM 917 OE1 GLU A 127 -6.371 16.467 -0.918 1.00 0.00 O ATOM 918 OE2 GLU A 127 -4.297 16.030 -1.398 1.00 0.00 O ATOM 0 H GLU A 127 -4.808 14.184 -5.214 1.00 0.00 H new ATOM 0 HA GLU A 127 -7.590 13.585 -4.432 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -5.853 16.066 -4.214 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -7.467 15.884 -3.554 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -6.710 14.140 -2.031 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -5.119 14.132 -2.765 1.00 0.00 H new ATOM 925 N GLY A 128 -6.809 14.650 -7.157 1.00 0.00 N ATOM 926 CA GLY A 128 -7.158 15.162 -8.423 1.00 0.00 C ATOM 927 C GLY A 128 -5.906 15.433 -9.152 1.00 0.00 C ATOM 928 O GLY A 128 -4.910 14.744 -8.867 1.00 0.00 O ATOM 929 OXT GLY A 128 -5.858 16.363 -9.961 1.00 0.00 O ATOM 0 H GLY A 128 -5.987 14.046 -7.174 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -7.773 14.447 -8.970 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -7.746 16.074 -8.319 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.853 -2.006 -0.882 1.00 0.00 C HETATM 935 C2 DA2 A1129 -10.137 -3.604 1.009 1.00 0.00 C HETATM 936 N DA2 A1129 -14.961 -4.685 4.267 1.00 0.00 N HETATM 937 CA DA2 A1129 -15.190 -4.671 2.833 1.00 0.00 C HETATM 938 CB DA2 A1129 -14.171 -5.550 2.130 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.338 -5.647 0.624 1.00 0.00 C HETATM 940 CD DA2 A1129 -14.019 -4.335 -0.059 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.638 -3.963 0.184 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.912 -3.125 -0.518 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.393 -2.511 -1.571 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.689 -2.912 -0.149 1.00 0.00 N HETATM 945 C DA2 A1129 -16.587 -5.141 2.567 1.00 0.00 C HETATM 946 O DA2 A1129 -17.377 -4.383 1.984 1.00 0.00 O HETATM 947 OXT DA2 A1129 -16.929 -6.246 3.004 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.207 -3.068 -2.405 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -13.685 -6.428 0.235 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.361 -5.940 0.389 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.196 -4.423 -1.131 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.683 -3.554 0.311 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -13.173 -5.168 2.346 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -14.226 -6.553 2.552 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.285 -4.209 0.699 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.813 -2.873 1.749 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.900 -4.248 1.446 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.516 -1.207 -0.222 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.988 -2.543 -1.272 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.418 -1.578 -1.710 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.183 -4.399 0.986 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -15.564 -4.142 4.885 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -14.197 -5.238 4.656 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.074 -3.659 2.444 1.00 0.00 H new