USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=16 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 Set 1.1: A 117 THR OG1 : rot 180:sc= -0.647 USER MOD Set 1.2: A 121 ASN : amide:sc= -1.32 K(o=-2,f=-2.6!) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 84:sc= 0.0381 USER MOD Single : A 68 GLN : amide:sc= -0.188 K(o=-0.19,f=-1.2) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -0.189 X(o=-0.19,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+ -175:sc= 1.23 (180deg=1.23) USER MOD Single : A 79 CYS SG : rot -24:sc= 0.293 USER MOD Single : A 80 MET CE :methyl 152:sc= -0.201 (180deg=-0.942) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -0.242 X(o=-0.24,f=-0.2) USER MOD Single : A 89 CYS SG : rot 180:sc= 0.124 USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 ASN : amide:sc= 1.15 K(o=1.2,f=-0.11) USER MOD Single : A 103 THR OG1 : rot 180:sc= -0.526 USER MOD Single : A 107 THR OG1 : rot 180:sc= 0 USER MOD Single : A 111 TYR OH : rot -127:sc= 0.125 USER MOD Single : A 113 ASN : amide:sc= -0.0868 K(o=-0.087,f=-2.4!) USER MOD Single : A 123 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A1129 DA2 NH2 :NH3+ -91:sc= -0.408 (180deg=-4.31!) USER MOD Single : A1129 DA2 OXT : rot 179:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 17.908 -3.389 0.507 1.00 0.00 N ATOM 2 CA ALA A 65 19.094 -3.809 -0.254 1.00 0.00 C ATOM 3 C ALA A 65 18.693 -4.695 -1.440 1.00 0.00 C ATOM 4 O ALA A 65 19.117 -4.459 -2.579 1.00 0.00 O ATOM 5 CB ALA A 65 20.075 -4.541 0.654 1.00 0.00 C ATOM 0 HA ALA A 65 19.584 -2.918 -0.646 1.00 0.00 H new ATOM 0 HB1 ALA A 65 20.948 -4.846 0.076 1.00 0.00 H new ATOM 0 HB2 ALA A 65 20.387 -3.879 1.461 1.00 0.00 H new ATOM 0 HB3 ALA A 65 19.592 -5.423 1.075 1.00 0.00 H new ATOM 13 N SER A 66 17.874 -5.708 -1.176 1.00 0.00 N ATOM 14 CA SER A 66 17.416 -6.636 -2.190 1.00 0.00 C ATOM 15 C SER A 66 16.470 -5.926 -3.157 1.00 0.00 C ATOM 16 O SER A 66 16.492 -6.166 -4.364 1.00 0.00 O ATOM 17 CB SER A 66 16.723 -7.838 -1.519 1.00 0.00 C ATOM 18 OG SER A 66 16.345 -8.833 -2.465 1.00 0.00 O ATOM 0 H SER A 66 17.510 -5.905 -0.244 1.00 0.00 H new ATOM 0 HA SER A 66 18.269 -7.005 -2.759 1.00 0.00 H new ATOM 0 HB2 SER A 66 17.393 -8.277 -0.780 1.00 0.00 H new ATOM 0 HB3 SER A 66 15.839 -7.493 -0.983 1.00 0.00 H new ATOM 0 HG SER A 66 15.911 -9.578 -2.000 1.00 0.00 H new ATOM 24 N THR A 67 15.664 -5.053 -2.626 1.00 0.00 N ATOM 25 CA THR A 67 14.768 -4.280 -3.403 1.00 0.00 C ATOM 26 C THR A 67 14.973 -2.846 -2.997 1.00 0.00 C ATOM 27 O THR A 67 14.918 -2.521 -1.807 1.00 0.00 O ATOM 28 CB THR A 67 13.307 -4.688 -3.125 1.00 0.00 C ATOM 29 OG1 THR A 67 13.189 -6.121 -3.203 1.00 0.00 O ATOM 30 CG2 THR A 67 12.366 -4.052 -4.140 1.00 0.00 C ATOM 0 H THR A 67 15.618 -4.863 -1.625 1.00 0.00 H new ATOM 0 HA THR A 67 14.958 -4.432 -4.466 1.00 0.00 H new ATOM 0 HB THR A 67 13.033 -4.342 -2.128 1.00 0.00 H new ATOM 0 HG1 THR A 67 13.449 -6.518 -2.345 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.341 -4.354 -3.925 1.00 0.00 H new ATOM 0 HG22 THR A 67 12.445 -2.967 -4.079 1.00 0.00 H new ATOM 0 HG23 THR A 67 12.638 -4.380 -5.143 1.00 0.00 H new ATOM 38 N GLN A 68 15.281 -2.021 -3.942 1.00 0.00 N ATOM 39 CA GLN A 68 15.460 -0.635 -3.676 1.00 0.00 C ATOM 40 C GLN A 68 14.147 0.044 -3.976 1.00 0.00 C ATOM 41 O GLN A 68 13.608 -0.137 -5.086 1.00 0.00 O ATOM 42 CB GLN A 68 16.586 -0.075 -4.534 1.00 0.00 C ATOM 43 CG GLN A 68 17.925 -0.766 -4.309 1.00 0.00 C ATOM 44 CD GLN A 68 18.430 -0.650 -2.879 1.00 0.00 C ATOM 45 OE1 GLN A 68 18.126 -1.488 -2.023 1.00 0.00 O ATOM 46 NE2 GLN A 68 19.211 0.358 -2.615 1.00 0.00 N ATOM 0 H GLN A 68 15.415 -2.289 -4.917 1.00 0.00 H new ATOM 0 HA GLN A 68 15.741 -0.464 -2.637 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.311 -0.167 -5.585 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.696 0.989 -4.325 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.830 -1.820 -4.569 1.00 0.00 H new ATOM 0 HG3 GLN A 68 18.665 -0.337 -4.984 1.00 0.00 H new ATOM 0 HE21 GLN A 68 19.441 1.031 -3.347 1.00 0.00 H new ATOM 0 HE22 GLN A 68 19.593 0.475 -1.677 1.00 0.00 H new ATOM 55 N PRO A 69 13.581 0.771 -2.989 1.00 0.00 N ATOM 56 CA PRO A 69 12.272 1.421 -3.110 1.00 0.00 C ATOM 57 C PRO A 69 12.118 2.208 -4.389 1.00 0.00 C ATOM 58 O PRO A 69 13.010 2.947 -4.791 1.00 0.00 O ATOM 59 CB PRO A 69 12.243 2.371 -1.919 1.00 0.00 C ATOM 60 CG PRO A 69 13.061 1.685 -0.902 1.00 0.00 C ATOM 61 CD PRO A 69 14.178 1.020 -1.658 1.00 0.00 C ATOM 0 HA PRO A 69 11.466 0.688 -3.128 1.00 0.00 H new ATOM 0 HB2 PRO A 69 12.658 3.346 -2.175 1.00 0.00 H new ATOM 0 HB3 PRO A 69 11.225 2.540 -1.567 1.00 0.00 H new ATOM 0 HG2 PRO A 69 13.451 2.393 -0.170 1.00 0.00 H new ATOM 0 HG3 PRO A 69 12.469 0.952 -0.353 1.00 0.00 H new ATOM 0 HD2 PRO A 69 15.057 1.661 -1.724 1.00 0.00 H new ATOM 0 HD3 PRO A 69 14.494 0.094 -1.178 1.00 0.00 H new ATOM 69 N THR A 70 11.006 2.030 -5.026 1.00 0.00 N ATOM 70 CA THR A 70 10.719 2.740 -6.243 1.00 0.00 C ATOM 71 C THR A 70 10.066 4.087 -5.889 1.00 0.00 C ATOM 72 O THR A 70 10.077 5.040 -6.673 1.00 0.00 O ATOM 73 CB THR A 70 9.811 1.871 -7.181 1.00 0.00 C ATOM 74 OG1 THR A 70 9.667 2.467 -8.478 1.00 0.00 O ATOM 75 CG2 THR A 70 8.434 1.647 -6.568 1.00 0.00 C ATOM 0 H THR A 70 10.270 1.392 -4.724 1.00 0.00 H new ATOM 0 HA THR A 70 11.640 2.937 -6.791 1.00 0.00 H new ATOM 0 HB THR A 70 10.309 0.908 -7.294 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.097 1.899 -9.037 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.829 1.041 -7.243 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.540 1.131 -5.614 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.946 2.609 -6.408 1.00 0.00 H new ATOM 83 N HIS A 71 9.507 4.139 -4.701 1.00 0.00 N ATOM 84 CA HIS A 71 8.887 5.307 -4.170 1.00 0.00 C ATOM 85 C HIS A 71 9.239 5.319 -2.688 1.00 0.00 C ATOM 86 O HIS A 71 9.220 4.256 -2.053 1.00 0.00 O ATOM 87 CB HIS A 71 7.363 5.209 -4.384 1.00 0.00 C ATOM 88 CG HIS A 71 6.575 6.463 -4.102 1.00 0.00 C ATOM 89 ND1 HIS A 71 5.597 6.952 -4.936 1.00 0.00 N ATOM 90 CD2 HIS A 71 6.591 7.291 -3.031 1.00 0.00 C ATOM 91 CE1 HIS A 71 5.067 8.026 -4.365 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.632 8.281 -3.199 1.00 0.00 N ATOM 0 H HIS A 71 9.476 3.340 -4.068 1.00 0.00 H new ATOM 0 HA HIS A 71 9.224 6.224 -4.653 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.179 4.912 -5.417 1.00 0.00 H new ATOM 0 HB3 HIS A 71 6.977 4.411 -3.750 1.00 0.00 H new ATOM 0 HD2 HIS A 71 7.247 7.196 -2.179 1.00 0.00 H new ATOM 0 HE1 HIS A 71 4.274 8.617 -4.799 1.00 0.00 H new ATOM 0 HE2 HIS A 71 5.411 9.043 -2.558 1.00 0.00 H new ATOM 100 N SER A 72 9.590 6.461 -2.157 1.00 0.00 N ATOM 101 CA SER A 72 9.947 6.572 -0.766 1.00 0.00 C ATOM 102 C SER A 72 8.676 6.727 0.079 1.00 0.00 C ATOM 103 O SER A 72 7.969 7.737 -0.014 1.00 0.00 O ATOM 104 CB SER A 72 10.902 7.762 -0.563 1.00 0.00 C ATOM 105 OG SER A 72 11.380 7.835 0.778 1.00 0.00 O ATOM 0 H SER A 72 9.637 7.339 -2.675 1.00 0.00 H new ATOM 0 HA SER A 72 10.464 5.668 -0.445 1.00 0.00 H new ATOM 0 HB2 SER A 72 11.747 7.670 -1.245 1.00 0.00 H new ATOM 0 HB3 SER A 72 10.387 8.689 -0.816 1.00 0.00 H new ATOM 0 HG SER A 72 11.984 8.601 0.869 1.00 0.00 H new ATOM 111 N TRP A 73 8.389 5.720 0.878 1.00 0.00 N ATOM 112 CA TRP A 73 7.203 5.685 1.718 1.00 0.00 C ATOM 113 C TRP A 73 7.533 5.747 3.205 1.00 0.00 C ATOM 114 O TRP A 73 8.636 5.367 3.618 1.00 0.00 O ATOM 115 CB TRP A 73 6.368 4.446 1.417 1.00 0.00 C ATOM 116 CG TRP A 73 5.691 4.509 0.091 1.00 0.00 C ATOM 117 CD1 TRP A 73 6.018 3.834 -1.048 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.568 5.324 -0.231 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.150 4.174 -2.052 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.254 5.088 -1.573 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.792 6.230 0.497 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.202 5.723 -2.204 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.751 6.857 -0.134 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.466 6.600 -1.471 1.00 0.00 C ATOM 0 H TRP A 73 8.978 4.892 0.966 1.00 0.00 H new ATOM 0 HA TRP A 73 6.625 6.578 1.479 1.00 0.00 H new ATOM 0 HB2 TRP A 73 7.009 3.565 1.450 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.617 4.322 2.197 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.837 3.137 -1.144 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.169 3.805 -3.003 1.00 0.00 H new ATOM 0 HE3 TRP A 73 4.009 6.431 1.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 2.973 5.530 -3.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.143 7.561 0.414 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.638 7.111 -1.939 1.00 0.00 H new ATOM 135 N LYS A 74 6.607 6.280 4.000 1.00 0.00 N ATOM 136 CA LYS A 74 6.741 6.313 5.454 1.00 0.00 C ATOM 137 C LYS A 74 5.548 5.604 6.111 1.00 0.00 C ATOM 138 O LYS A 74 4.453 5.558 5.541 1.00 0.00 O ATOM 139 CB LYS A 74 6.809 7.748 5.992 1.00 0.00 C ATOM 140 CG LYS A 74 5.563 8.564 5.705 1.00 0.00 C ATOM 141 CD LYS A 74 5.510 9.857 6.490 1.00 0.00 C ATOM 142 CE LYS A 74 5.304 9.595 7.981 1.00 0.00 C ATOM 143 NZ LYS A 74 5.039 10.836 8.731 1.00 0.00 N ATOM 0 H LYS A 74 5.744 6.700 3.654 1.00 0.00 H new ATOM 0 HA LYS A 74 7.673 5.803 5.699 1.00 0.00 H new ATOM 0 HB2 LYS A 74 6.972 7.716 7.069 1.00 0.00 H new ATOM 0 HB3 LYS A 74 7.671 8.251 5.554 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.521 8.790 4.640 1.00 0.00 H new ATOM 0 HG3 LYS A 74 4.682 7.967 5.939 1.00 0.00 H new ATOM 0 HD2 LYS A 74 6.436 10.413 6.341 1.00 0.00 H new ATOM 0 HD3 LYS A 74 4.699 10.480 6.113 1.00 0.00 H new ATOM 0 HE2 LYS A 74 4.470 8.906 8.116 1.00 0.00 H new ATOM 0 HE3 LYS A 74 6.190 9.108 8.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 4.906 10.611 9.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 5.845 11.485 8.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 4.179 11.289 8.360 1.00 0.00 H new ATOM 157 N VAL A 75 5.778 5.025 7.271 1.00 0.00 N ATOM 158 CA VAL A 75 4.725 4.395 8.061 1.00 0.00 C ATOM 159 C VAL A 75 3.710 5.461 8.510 1.00 0.00 C ATOM 160 O VAL A 75 4.101 6.577 8.876 1.00 0.00 O ATOM 161 CB VAL A 75 5.315 3.646 9.306 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.216 3.038 10.170 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.286 2.555 8.869 1.00 0.00 C ATOM 0 H VAL A 75 6.702 4.975 7.700 1.00 0.00 H new ATOM 0 HA VAL A 75 4.223 3.655 7.438 1.00 0.00 H new ATOM 0 HB VAL A 75 5.849 4.385 9.903 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.664 2.528 11.023 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.555 3.828 10.526 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.643 2.323 9.580 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.683 2.048 9.748 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.764 1.834 8.240 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.106 3.002 8.306 1.00 0.00 H new ATOM 173 N GLY A 76 2.432 5.131 8.450 1.00 0.00 N ATOM 174 CA GLY A 76 1.403 6.037 8.885 1.00 0.00 C ATOM 175 C GLY A 76 1.058 7.064 7.846 1.00 0.00 C ATOM 176 O GLY A 76 0.580 8.160 8.175 1.00 0.00 O ATOM 0 H GLY A 76 2.089 4.236 8.101 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.508 5.469 9.139 1.00 0.00 H new ATOM 0 HA3 GLY A 76 1.730 6.542 9.794 1.00 0.00 H new ATOM 180 N ASP A 77 1.284 6.741 6.598 1.00 0.00 N ATOM 181 CA ASP A 77 0.989 7.682 5.536 1.00 0.00 C ATOM 182 C ASP A 77 -0.253 7.252 4.813 1.00 0.00 C ATOM 183 O ASP A 77 -0.687 6.102 4.929 1.00 0.00 O ATOM 184 CB ASP A 77 2.097 7.722 4.503 1.00 0.00 C ATOM 185 CG ASP A 77 2.185 9.074 3.780 1.00 0.00 C ATOM 186 OD1 ASP A 77 1.263 9.901 3.906 1.00 0.00 O ATOM 187 OD2 ASP A 77 3.174 9.329 3.077 1.00 0.00 O ATOM 0 H ASP A 77 1.666 5.847 6.290 1.00 0.00 H new ATOM 0 HA ASP A 77 0.874 8.662 6.000 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.050 7.512 4.990 1.00 0.00 H new ATOM 0 HB3 ASP A 77 1.933 6.932 3.770 1.00 0.00 H new ATOM 192 N LYS A 78 -0.785 8.142 4.049 1.00 0.00 N ATOM 193 CA LYS A 78 -1.884 7.871 3.209 1.00 0.00 C ATOM 194 C LYS A 78 -1.324 7.525 1.874 1.00 0.00 C ATOM 195 O LYS A 78 -0.464 8.232 1.348 1.00 0.00 O ATOM 196 CB LYS A 78 -2.761 9.101 3.050 1.00 0.00 C ATOM 197 CG LYS A 78 -3.581 9.506 4.256 1.00 0.00 C ATOM 198 CD LYS A 78 -4.904 8.733 4.392 1.00 0.00 C ATOM 199 CE LYS A 78 -4.757 7.321 4.927 1.00 0.00 C ATOM 200 NZ LYS A 78 -6.080 6.781 5.317 1.00 0.00 N ATOM 0 H LYS A 78 -0.453 9.105 3.995 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.488 7.068 3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.124 9.941 2.773 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.442 8.929 2.216 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -2.987 9.353 5.157 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -3.798 10.572 4.195 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.569 9.290 5.052 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -5.386 8.689 3.416 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -4.305 6.682 4.168 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -4.087 7.318 5.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -5.957 5.848 5.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.533 7.428 5.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.679 6.687 4.472 1.00 0.00 H new ATOM 214 N CYS A 79 -1.767 6.477 1.338 1.00 0.00 N ATOM 215 CA CYS A 79 -1.357 6.077 0.047 1.00 0.00 C ATOM 216 C CYS A 79 -2.530 5.457 -0.615 1.00 0.00 C ATOM 217 O CYS A 79 -3.595 5.322 0.003 1.00 0.00 O ATOM 218 CB CYS A 79 -0.212 5.069 0.151 1.00 0.00 C ATOM 219 SG CYS A 79 -0.609 3.605 1.142 1.00 0.00 S ATOM 0 H CYS A 79 -2.439 5.850 1.781 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.000 6.931 -0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.071 4.751 -0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.657 5.564 0.585 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.556 3.895 1.984 1.00 0.00 H new ATOM 225 N MET A 80 -2.390 5.132 -1.836 1.00 0.00 N ATOM 226 CA MET A 80 -3.393 4.403 -2.492 1.00 0.00 C ATOM 227 C MET A 80 -2.783 3.119 -2.878 1.00 0.00 C ATOM 228 O MET A 80 -1.692 3.095 -3.430 1.00 0.00 O ATOM 229 CB MET A 80 -3.974 5.128 -3.700 1.00 0.00 C ATOM 230 CG MET A 80 -4.570 6.482 -3.368 1.00 0.00 C ATOM 231 SD MET A 80 -5.736 7.049 -4.605 1.00 0.00 S ATOM 232 CE MET A 80 -7.047 5.848 -4.364 1.00 0.00 C ATOM 0 H MET A 80 -1.578 5.363 -2.409 1.00 0.00 H new ATOM 0 HA MET A 80 -4.243 4.262 -1.825 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.190 5.259 -4.446 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.744 4.503 -4.153 1.00 0.00 H new ATOM 0 HG2 MET A 80 -5.071 6.426 -2.401 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.767 7.213 -3.270 1.00 0.00 H new ATOM 0 HE1 MET A 80 -8.002 6.291 -4.645 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.856 4.972 -4.984 1.00 0.00 H new ATOM 0 HE3 MET A 80 -7.080 5.551 -3.316 1.00 0.00 H new ATOM 242 N ALA A 81 -3.436 2.079 -2.577 1.00 0.00 N ATOM 243 CA ALA A 81 -2.905 0.799 -2.818 1.00 0.00 C ATOM 244 C ALA A 81 -3.780 0.080 -3.762 1.00 0.00 C ATOM 245 O ALA A 81 -4.992 0.320 -3.811 1.00 0.00 O ATOM 246 CB ALA A 81 -2.779 0.028 -1.522 1.00 0.00 C ATOM 0 H ALA A 81 -4.363 2.084 -2.152 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.910 0.897 -3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.367 -0.960 -1.725 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.117 0.565 -0.842 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.762 -0.076 -1.064 1.00 0.00 H new ATOM 252 N VAL A 82 -3.182 -0.744 -4.532 1.00 0.00 N ATOM 253 CA VAL A 82 -3.879 -1.556 -5.451 1.00 0.00 C ATOM 254 C VAL A 82 -4.330 -2.791 -4.721 1.00 0.00 C ATOM 255 O VAL A 82 -3.508 -3.555 -4.232 1.00 0.00 O ATOM 256 CB VAL A 82 -2.976 -1.913 -6.655 1.00 0.00 C ATOM 257 CG1 VAL A 82 -3.649 -2.907 -7.583 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.614 -0.644 -7.410 1.00 0.00 C ATOM 0 H VAL A 82 -2.171 -0.876 -4.542 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.744 -1.026 -5.850 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.069 -2.384 -6.276 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -2.985 -3.134 -8.417 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -3.870 -3.823 -7.036 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.576 -2.479 -7.964 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -1.978 -0.895 -8.259 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.524 -0.162 -7.768 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.081 0.036 -6.745 1.00 0.00 H new ATOM 268 N TRP A 83 -5.629 -2.939 -4.605 1.00 0.00 N ATOM 269 CA TRP A 83 -6.229 -4.051 -3.917 1.00 0.00 C ATOM 270 C TRP A 83 -5.866 -5.312 -4.643 1.00 0.00 C ATOM 271 O TRP A 83 -6.186 -5.458 -5.809 1.00 0.00 O ATOM 272 CB TRP A 83 -7.753 -3.884 -3.896 1.00 0.00 C ATOM 273 CG TRP A 83 -8.466 -4.819 -2.972 1.00 0.00 C ATOM 274 CD1 TRP A 83 -7.936 -5.435 -1.889 1.00 0.00 C ATOM 275 CD2 TRP A 83 -9.850 -5.195 -3.011 1.00 0.00 C ATOM 276 NE1 TRP A 83 -8.884 -6.181 -1.256 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.073 -6.046 -1.914 1.00 0.00 C ATOM 278 CE3 TRP A 83 -10.923 -4.900 -3.861 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.313 -6.602 -1.639 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.160 -5.453 -3.583 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.342 -6.295 -2.477 1.00 0.00 C ATOM 0 H TRP A 83 -6.305 -2.280 -4.992 1.00 0.00 H new ATOM 0 HA TRP A 83 -5.866 -4.095 -2.890 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -7.990 -2.859 -3.610 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.136 -4.029 -4.906 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -6.907 -5.347 -1.572 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -8.730 -6.750 -0.423 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -10.788 -4.254 -4.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.458 -7.255 -0.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -12.998 -5.233 -4.228 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.321 -6.710 -2.285 1.00 0.00 H new ATOM 292 N SER A 84 -5.229 -6.216 -3.957 1.00 0.00 N ATOM 293 CA SER A 84 -4.739 -7.446 -4.544 1.00 0.00 C ATOM 294 C SER A 84 -5.897 -8.309 -5.076 1.00 0.00 C ATOM 295 O SER A 84 -5.703 -9.164 -5.941 1.00 0.00 O ATOM 296 CB SER A 84 -3.899 -8.220 -3.506 1.00 0.00 C ATOM 297 OG SER A 84 -3.187 -9.318 -4.089 1.00 0.00 O ATOM 0 H SER A 84 -5.029 -6.126 -2.961 1.00 0.00 H new ATOM 0 HA SER A 84 -4.104 -7.199 -5.395 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.190 -7.539 -3.036 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.553 -8.592 -2.718 1.00 0.00 H new ATOM 0 HG SER A 84 -2.669 -9.777 -3.395 1.00 0.00 H new ATOM 303 N GLU A 85 -7.096 -8.055 -4.587 1.00 0.00 N ATOM 304 CA GLU A 85 -8.245 -8.821 -5.007 1.00 0.00 C ATOM 305 C GLU A 85 -8.821 -8.321 -6.328 1.00 0.00 C ATOM 306 O GLU A 85 -9.129 -9.120 -7.208 1.00 0.00 O ATOM 307 CB GLU A 85 -9.325 -8.749 -3.947 1.00 0.00 C ATOM 308 CG GLU A 85 -8.944 -9.347 -2.609 1.00 0.00 C ATOM 309 CD GLU A 85 -8.727 -10.824 -2.685 1.00 0.00 C ATOM 310 OE1 GLU A 85 -9.720 -11.585 -2.647 1.00 0.00 O ATOM 311 OE2 GLU A 85 -7.568 -11.263 -2.790 1.00 0.00 O ATOM 0 H GLU A 85 -7.295 -7.326 -3.902 1.00 0.00 H new ATOM 0 HA GLU A 85 -7.911 -9.849 -5.148 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.598 -7.704 -3.797 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.213 -9.261 -4.318 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.035 -8.867 -2.246 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -9.729 -9.135 -1.883 1.00 0.00 H new ATOM 318 N ASP A 86 -8.931 -7.009 -6.500 1.00 0.00 N ATOM 319 CA ASP A 86 -9.604 -6.511 -7.706 1.00 0.00 C ATOM 320 C ASP A 86 -8.669 -5.736 -8.605 1.00 0.00 C ATOM 321 O ASP A 86 -8.959 -5.501 -9.780 1.00 0.00 O ATOM 322 CB ASP A 86 -10.800 -5.657 -7.325 1.00 0.00 C ATOM 323 CG ASP A 86 -11.720 -5.393 -8.489 1.00 0.00 C ATOM 324 OD1 ASP A 86 -12.606 -6.233 -8.763 1.00 0.00 O ATOM 325 OD2 ASP A 86 -11.602 -4.367 -9.136 1.00 0.00 O ATOM 0 H ASP A 86 -8.584 -6.296 -5.858 1.00 0.00 H new ATOM 0 HA ASP A 86 -9.945 -7.380 -8.269 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.358 -6.154 -6.531 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.449 -4.707 -6.922 1.00 0.00 H new ATOM 330 N GLY A 87 -7.544 -5.339 -8.071 1.00 0.00 N ATOM 331 CA GLY A 87 -6.573 -4.634 -8.886 1.00 0.00 C ATOM 332 C GLY A 87 -6.859 -3.148 -9.009 1.00 0.00 C ATOM 333 O GLY A 87 -6.186 -2.440 -9.768 1.00 0.00 O ATOM 0 H GLY A 87 -7.275 -5.484 -7.098 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -5.580 -4.772 -8.457 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -6.554 -5.077 -9.882 1.00 0.00 H new ATOM 337 N GLN A 88 -7.861 -2.677 -8.294 1.00 0.00 N ATOM 338 CA GLN A 88 -8.179 -1.252 -8.287 1.00 0.00 C ATOM 339 C GLN A 88 -7.433 -0.569 -7.179 1.00 0.00 C ATOM 340 O GLN A 88 -6.963 -1.221 -6.251 1.00 0.00 O ATOM 341 CB GLN A 88 -9.668 -1.001 -8.104 1.00 0.00 C ATOM 342 CG GLN A 88 -10.533 -1.576 -9.191 1.00 0.00 C ATOM 343 CD GLN A 88 -10.152 -1.076 -10.559 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.649 -0.051 -11.017 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.310 -1.806 -11.236 1.00 0.00 N ATOM 0 H GLN A 88 -8.470 -3.252 -7.711 1.00 0.00 H new ATOM 0 HA GLN A 88 -7.880 -0.849 -9.255 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -9.980 -1.421 -7.148 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -9.839 0.074 -8.051 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.459 -2.663 -9.172 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.575 -1.324 -8.993 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -8.919 -2.651 -10.820 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -9.043 -1.532 -12.181 1.00 0.00 H new ATOM 354 N CYS A 89 -7.342 0.722 -7.254 1.00 0.00 N ATOM 355 CA CYS A 89 -6.658 1.488 -6.255 1.00 0.00 C ATOM 356 C CYS A 89 -7.646 2.027 -5.225 1.00 0.00 C ATOM 357 O CYS A 89 -8.737 2.490 -5.577 1.00 0.00 O ATOM 358 CB CYS A 89 -5.873 2.608 -6.930 1.00 0.00 C ATOM 359 SG CYS A 89 -6.835 3.523 -8.158 1.00 0.00 S ATOM 0 H CYS A 89 -7.740 1.278 -8.011 1.00 0.00 H new ATOM 0 HA CYS A 89 -5.954 0.851 -5.719 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.517 3.302 -6.168 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -4.992 2.184 -7.412 1.00 0.00 H new ATOM 0 HG CYS A 89 -6.096 4.456 -8.681 1.00 0.00 H new ATOM 365 N TYR A 90 -7.277 1.924 -3.973 1.00 0.00 N ATOM 366 CA TYR A 90 -8.080 2.372 -2.851 1.00 0.00 C ATOM 367 C TYR A 90 -7.190 3.071 -1.841 1.00 0.00 C ATOM 368 O TYR A 90 -5.978 2.837 -1.840 1.00 0.00 O ATOM 369 CB TYR A 90 -8.770 1.189 -2.189 1.00 0.00 C ATOM 370 CG TYR A 90 -9.810 0.501 -3.046 1.00 0.00 C ATOM 371 CD1 TYR A 90 -11.107 0.962 -3.072 1.00 0.00 C ATOM 372 CD2 TYR A 90 -9.492 -0.622 -3.808 1.00 0.00 C ATOM 373 CE1 TYR A 90 -12.071 0.334 -3.835 1.00 0.00 C ATOM 374 CE2 TYR A 90 -10.447 -1.264 -4.571 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.739 -0.780 -4.582 1.00 0.00 C ATOM 376 OH TYR A 90 -12.709 -1.411 -5.336 1.00 0.00 O ATOM 0 H TYR A 90 -6.385 1.515 -3.693 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.840 3.064 -3.214 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -8.013 0.458 -1.903 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.245 1.531 -1.270 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -11.375 1.829 -2.486 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -8.479 -0.997 -3.801 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -13.082 0.713 -3.848 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -10.186 -2.135 -5.153 1.00 0.00 H new ATOM 0 HH TYR A 90 -12.314 -2.177 -5.803 1.00 0.00 H new ATOM 386 N GLU A 91 -7.762 3.918 -0.996 1.00 0.00 N ATOM 387 CA GLU A 91 -6.971 4.658 -0.016 1.00 0.00 C ATOM 388 C GLU A 91 -6.558 3.721 1.105 1.00 0.00 C ATOM 389 O GLU A 91 -7.376 2.980 1.651 1.00 0.00 O ATOM 390 CB GLU A 91 -7.762 5.818 0.586 1.00 0.00 C ATOM 391 CG GLU A 91 -6.883 6.749 1.424 1.00 0.00 C ATOM 392 CD GLU A 91 -7.651 7.741 2.249 1.00 0.00 C ATOM 393 OE1 GLU A 91 -7.983 8.838 1.757 1.00 0.00 O ATOM 394 OE2 GLU A 91 -7.898 7.462 3.434 1.00 0.00 O ATOM 0 H GLU A 91 -8.763 4.111 -0.967 1.00 0.00 H new ATOM 0 HA GLU A 91 -6.098 5.062 -0.528 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -8.231 6.389 -0.215 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.565 5.423 1.208 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.262 6.146 2.086 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -6.209 7.290 0.760 1.00 0.00 H new ATOM 401 N ALA A 92 -5.311 3.760 1.444 1.00 0.00 N ATOM 402 CA ALA A 92 -4.768 2.897 2.456 1.00 0.00 C ATOM 403 C ALA A 92 -3.726 3.622 3.269 1.00 0.00 C ATOM 404 O ALA A 92 -3.145 4.609 2.813 1.00 0.00 O ATOM 405 CB ALA A 92 -4.162 1.665 1.816 1.00 0.00 C ATOM 0 H ALA A 92 -4.630 4.395 1.027 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.576 2.593 3.122 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.753 1.017 2.591 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -4.931 1.127 1.262 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.365 1.963 1.135 1.00 0.00 H new ATOM 411 N GLU A 93 -3.517 3.164 4.463 1.00 0.00 N ATOM 412 CA GLU A 93 -2.513 3.703 5.333 1.00 0.00 C ATOM 413 C GLU A 93 -1.442 2.653 5.586 1.00 0.00 C ATOM 414 O GLU A 93 -1.760 1.491 5.821 1.00 0.00 O ATOM 415 CB GLU A 93 -3.137 4.181 6.641 1.00 0.00 C ATOM 416 CG GLU A 93 -2.135 4.732 7.633 1.00 0.00 C ATOM 417 CD GLU A 93 -2.787 5.295 8.869 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.190 6.479 8.852 1.00 0.00 O ATOM 419 OE2 GLU A 93 -2.904 4.573 9.873 1.00 0.00 O ATOM 0 H GLU A 93 -4.046 2.393 4.870 1.00 0.00 H new ATOM 0 HA GLU A 93 -2.049 4.566 4.856 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.876 4.951 6.420 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.671 3.350 7.102 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.443 3.941 7.921 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.545 5.512 7.152 1.00 0.00 H new ATOM 426 N ILE A 94 -0.200 3.056 5.461 1.00 0.00 N ATOM 427 CA ILE A 94 0.941 2.182 5.671 1.00 0.00 C ATOM 428 C ILE A 94 1.134 1.836 7.141 1.00 0.00 C ATOM 429 O ILE A 94 1.309 2.709 7.982 1.00 0.00 O ATOM 430 CB ILE A 94 2.209 2.832 5.109 1.00 0.00 C ATOM 431 CG1 ILE A 94 1.988 3.126 3.635 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.420 1.915 5.300 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.030 4.002 3.027 1.00 0.00 C ATOM 0 H ILE A 94 0.055 4.011 5.208 1.00 0.00 H new ATOM 0 HA ILE A 94 0.744 1.250 5.141 1.00 0.00 H new ATOM 0 HB ILE A 94 2.413 3.760 5.644 1.00 0.00 H new ATOM 0 HG12 ILE A 94 1.956 2.184 3.088 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.014 3.599 3.512 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.309 2.397 4.893 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.566 1.722 6.363 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.248 0.973 4.780 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.800 4.164 1.974 1.00 0.00 H new ATOM 0 HD12 ILE A 94 3.048 4.960 3.546 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.005 3.523 3.116 1.00 0.00 H new ATOM 445 N GLU A 95 1.136 0.564 7.398 1.00 0.00 N ATOM 446 CA GLU A 95 1.283 -0.005 8.711 1.00 0.00 C ATOM 447 C GLU A 95 2.734 -0.404 8.949 1.00 0.00 C ATOM 448 O GLU A 95 3.293 -0.169 10.018 1.00 0.00 O ATOM 449 CB GLU A 95 0.427 -1.263 8.773 1.00 0.00 C ATOM 450 CG GLU A 95 -1.040 -1.021 8.510 1.00 0.00 C ATOM 451 CD GLU A 95 -1.691 -0.272 9.626 1.00 0.00 C ATOM 452 OE1 GLU A 95 -2.113 -0.917 10.607 1.00 0.00 O ATOM 453 OE2 GLU A 95 -1.762 0.956 9.579 1.00 0.00 O ATOM 0 H GLU A 95 1.031 -0.141 6.668 1.00 0.00 H new ATOM 0 HA GLU A 95 0.980 0.723 9.464 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.802 -1.982 8.045 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.539 -1.718 9.757 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.155 -0.461 7.582 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.546 -1.976 8.370 1.00 0.00 H new ATOM 460 N GLU A 96 3.334 -0.994 7.949 1.00 0.00 N ATOM 461 CA GLU A 96 4.668 -1.532 8.048 1.00 0.00 C ATOM 462 C GLU A 96 5.388 -1.334 6.738 1.00 0.00 C ATOM 463 O GLU A 96 4.767 -1.386 5.694 1.00 0.00 O ATOM 464 CB GLU A 96 4.578 -3.038 8.356 1.00 0.00 C ATOM 465 CG GLU A 96 5.880 -3.782 8.195 1.00 0.00 C ATOM 466 CD GLU A 96 5.732 -5.268 8.297 1.00 0.00 C ATOM 467 OE1 GLU A 96 5.360 -5.912 7.292 1.00 0.00 O ATOM 468 OE2 GLU A 96 5.993 -5.832 9.374 1.00 0.00 O ATOM 0 H GLU A 96 2.906 -1.117 7.031 1.00 0.00 H new ATOM 0 HA GLU A 96 5.213 -1.022 8.842 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.223 -3.168 9.378 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.832 -3.487 7.700 1.00 0.00 H new ATOM 0 HG2 GLU A 96 6.315 -3.533 7.227 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.581 -3.441 8.957 1.00 0.00 H new ATOM 475 N ILE A 97 6.669 -1.086 6.798 1.00 0.00 N ATOM 476 CA ILE A 97 7.488 -1.008 5.616 1.00 0.00 C ATOM 477 C ILE A 97 8.594 -2.033 5.726 1.00 0.00 C ATOM 478 O ILE A 97 9.317 -2.073 6.725 1.00 0.00 O ATOM 479 CB ILE A 97 8.129 0.389 5.444 1.00 0.00 C ATOM 480 CG1 ILE A 97 7.051 1.453 5.322 1.00 0.00 C ATOM 481 CG2 ILE A 97 9.052 0.423 4.214 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.595 2.845 5.262 1.00 0.00 C ATOM 0 H ILE A 97 7.176 -0.932 7.669 1.00 0.00 H new ATOM 0 HA ILE A 97 6.851 -1.197 4.752 1.00 0.00 H new ATOM 0 HB ILE A 97 8.731 0.597 6.328 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.462 1.262 4.425 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.373 1.372 6.172 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.490 1.416 4.115 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.846 -0.314 4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 97 8.475 0.191 3.319 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.772 3.554 5.175 1.00 0.00 H new ATOM 0 HD12 ILE A 97 8.160 3.054 6.170 1.00 0.00 H new ATOM 0 HD13 ILE A 97 8.250 2.943 4.397 1.00 0.00 H new ATOM 494 N ASP A 98 8.714 -2.862 4.745 1.00 0.00 N ATOM 495 CA ASP A 98 9.778 -3.819 4.685 1.00 0.00 C ATOM 496 C ASP A 98 10.644 -3.384 3.560 1.00 0.00 C ATOM 497 O ASP A 98 10.343 -3.635 2.395 1.00 0.00 O ATOM 498 CB ASP A 98 9.268 -5.241 4.444 1.00 0.00 C ATOM 499 CG ASP A 98 10.375 -6.279 4.499 1.00 0.00 C ATOM 500 OD1 ASP A 98 11.173 -6.373 3.556 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.452 -7.034 5.507 1.00 0.00 O ATOM 0 H ASP A 98 8.073 -2.899 3.952 1.00 0.00 H new ATOM 0 HA ASP A 98 10.314 -3.853 5.634 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.512 -5.483 5.191 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.780 -5.287 3.470 1.00 0.00 H new ATOM 506 N GLU A 99 11.654 -2.646 3.901 1.00 0.00 N ATOM 507 CA GLU A 99 12.539 -2.034 2.939 1.00 0.00 C ATOM 508 C GLU A 99 13.339 -3.036 2.136 1.00 0.00 C ATOM 509 O GLU A 99 13.761 -2.740 1.022 1.00 0.00 O ATOM 510 CB GLU A 99 13.478 -1.070 3.615 1.00 0.00 C ATOM 511 CG GLU A 99 14.268 -1.669 4.768 1.00 0.00 C ATOM 512 CD GLU A 99 15.297 -0.727 5.298 1.00 0.00 C ATOM 513 OE1 GLU A 99 14.953 0.151 6.112 1.00 0.00 O ATOM 514 OE2 GLU A 99 16.467 -0.837 4.913 1.00 0.00 O ATOM 0 H GLU A 99 11.897 -2.444 4.871 1.00 0.00 H new ATOM 0 HA GLU A 99 11.895 -1.501 2.240 1.00 0.00 H new ATOM 0 HB2 GLU A 99 14.177 -0.682 2.874 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.903 -0.221 3.986 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.583 -1.945 5.570 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.755 -2.586 4.435 1.00 0.00 H new ATOM 521 N GLU A 100 13.550 -4.201 2.689 1.00 0.00 N ATOM 522 CA GLU A 100 14.351 -5.195 2.035 1.00 0.00 C ATOM 523 C GLU A 100 13.610 -5.748 0.831 1.00 0.00 C ATOM 524 O GLU A 100 14.175 -5.896 -0.266 1.00 0.00 O ATOM 525 CB GLU A 100 14.690 -6.316 2.999 1.00 0.00 C ATOM 526 CG GLU A 100 15.671 -7.312 2.440 1.00 0.00 C ATOM 527 CD GLU A 100 17.027 -6.698 2.196 1.00 0.00 C ATOM 528 OE1 GLU A 100 17.154 -5.840 1.307 1.00 0.00 O ATOM 529 OE2 GLU A 100 18.011 -7.090 2.872 1.00 0.00 O ATOM 0 H GLU A 100 13.175 -4.483 3.595 1.00 0.00 H new ATOM 0 HA GLU A 100 15.279 -4.732 1.699 1.00 0.00 H new ATOM 0 HB2 GLU A 100 15.101 -5.887 3.913 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.773 -6.837 3.275 1.00 0.00 H new ATOM 0 HG2 GLU A 100 15.772 -8.148 3.132 1.00 0.00 H new ATOM 0 HG3 GLU A 100 15.283 -7.716 1.505 1.00 0.00 H new ATOM 536 N ASN A 101 12.349 -6.031 1.028 1.00 0.00 N ATOM 537 CA ASN A 101 11.523 -6.576 -0.029 1.00 0.00 C ATOM 538 C ASN A 101 10.839 -5.480 -0.797 1.00 0.00 C ATOM 539 O ASN A 101 10.231 -5.734 -1.841 1.00 0.00 O ATOM 540 CB ASN A 101 10.488 -7.559 0.526 1.00 0.00 C ATOM 541 CG ASN A 101 11.116 -8.810 1.103 1.00 0.00 C ATOM 542 OD1 ASN A 101 11.305 -9.806 0.398 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.458 -8.772 2.361 1.00 0.00 N ATOM 0 H ASN A 101 11.865 -5.894 1.915 1.00 0.00 H new ATOM 0 HA ASN A 101 12.179 -7.119 -0.710 1.00 0.00 H new ATOM 0 HB2 ASN A 101 9.901 -7.063 1.299 1.00 0.00 H new ATOM 0 HB3 ASN A 101 9.797 -7.839 -0.269 1.00 0.00 H new ATOM 0 HD21 ASN A 101 11.898 -9.584 2.795 1.00 0.00 H new ATOM 0 HD22 ASN A 101 11.286 -7.931 2.911 1.00 0.00 H new ATOM 550 N GLY A 102 10.964 -4.252 -0.301 1.00 0.00 N ATOM 551 CA GLY A 102 10.309 -3.126 -0.922 1.00 0.00 C ATOM 552 C GLY A 102 8.805 -3.263 -0.842 1.00 0.00 C ATOM 553 O GLY A 102 8.085 -2.940 -1.783 1.00 0.00 O ATOM 0 H GLY A 102 11.513 -4.021 0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.620 -2.204 -0.432 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.616 -3.052 -1.965 1.00 0.00 H new ATOM 557 N THR A 103 8.332 -3.745 0.272 1.00 0.00 N ATOM 558 CA THR A 103 6.936 -3.975 0.449 1.00 0.00 C ATOM 559 C THR A 103 6.443 -3.221 1.639 1.00 0.00 C ATOM 560 O THR A 103 7.222 -2.885 2.525 1.00 0.00 O ATOM 561 CB THR A 103 6.638 -5.479 0.630 1.00 0.00 C ATOM 562 OG1 THR A 103 7.407 -5.995 1.732 1.00 0.00 O ATOM 563 CG2 THR A 103 6.987 -6.261 -0.623 1.00 0.00 C ATOM 0 H THR A 103 8.907 -3.988 1.079 1.00 0.00 H new ATOM 0 HA THR A 103 6.420 -3.627 -0.446 1.00 0.00 H new ATOM 0 HB THR A 103 5.572 -5.591 0.827 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.215 -6.949 1.846 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.767 -7.317 -0.466 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.398 -5.888 -1.461 1.00 0.00 H new ATOM 0 HG23 THR A 103 8.048 -6.141 -0.843 1.00 0.00 H new ATOM 571 N ALA A 104 5.192 -2.934 1.660 1.00 0.00 N ATOM 572 CA ALA A 104 4.615 -2.282 2.776 1.00 0.00 C ATOM 573 C ALA A 104 3.276 -2.887 3.096 1.00 0.00 C ATOM 574 O ALA A 104 2.507 -3.248 2.203 1.00 0.00 O ATOM 575 CB ALA A 104 4.487 -0.804 2.516 1.00 0.00 C ATOM 0 H ALA A 104 4.540 -3.145 0.904 1.00 0.00 H new ATOM 0 HA ALA A 104 5.269 -2.418 3.638 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.042 -0.319 3.385 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.474 -0.380 2.330 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.853 -0.641 1.645 1.00 0.00 H new ATOM 581 N ALA A 105 3.026 -3.054 4.347 1.00 0.00 N ATOM 582 CA ALA A 105 1.764 -3.524 4.798 1.00 0.00 C ATOM 583 C ALA A 105 0.893 -2.336 4.968 1.00 0.00 C ATOM 584 O ALA A 105 1.297 -1.362 5.587 1.00 0.00 O ATOM 585 CB ALA A 105 1.896 -4.278 6.092 1.00 0.00 C ATOM 0 H ALA A 105 3.697 -2.867 5.092 1.00 0.00 H new ATOM 0 HA ALA A 105 1.336 -4.218 4.074 1.00 0.00 H new ATOM 0 HB1 ALA A 105 0.914 -4.625 6.412 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.555 -5.134 5.949 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.315 -3.622 6.855 1.00 0.00 H new ATOM 591 N ILE A 106 -0.249 -2.374 4.396 1.00 0.00 N ATOM 592 CA ILE A 106 -1.136 -1.250 4.420 1.00 0.00 C ATOM 593 C ILE A 106 -2.519 -1.671 4.847 1.00 0.00 C ATOM 594 O ILE A 106 -2.872 -2.843 4.758 1.00 0.00 O ATOM 595 CB ILE A 106 -1.171 -0.527 3.023 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.488 -1.485 1.873 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.099 0.243 2.737 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.952 -1.732 1.656 1.00 0.00 C ATOM 0 H ILE A 106 -0.608 -3.185 3.892 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.758 -0.537 5.153 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.988 0.192 3.089 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -1.060 -1.084 0.954 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.996 -2.438 2.065 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.022 0.722 1.761 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.244 1.003 3.504 1.00 0.00 H new ATOM 0 HG23 ILE A 106 0.948 -0.441 2.739 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -3.085 -2.422 0.823 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.386 -2.165 2.558 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.450 -0.789 1.430 1.00 0.00 H new ATOM 610 N THR A 107 -3.267 -0.743 5.329 1.00 0.00 N ATOM 611 CA THR A 107 -4.632 -0.972 5.696 1.00 0.00 C ATOM 612 C THR A 107 -5.526 -0.038 4.914 1.00 0.00 C ATOM 613 O THR A 107 -5.358 1.180 4.965 1.00 0.00 O ATOM 614 CB THR A 107 -4.844 -0.803 7.217 1.00 0.00 C ATOM 615 OG1 THR A 107 -4.075 -1.808 7.894 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.317 -0.949 7.607 1.00 0.00 C ATOM 0 H THR A 107 -2.949 0.214 5.484 1.00 0.00 H new ATOM 0 HA THR A 107 -4.892 -2.002 5.452 1.00 0.00 H new ATOM 0 HB THR A 107 -4.524 0.199 7.503 1.00 0.00 H new ATOM 0 HG1 THR A 107 -4.196 -1.715 8.862 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.422 -0.823 8.685 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.906 -0.189 7.094 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.673 -1.939 7.321 1.00 0.00 H new ATOM 624 N PHE A 108 -6.427 -0.616 4.155 1.00 0.00 N ATOM 625 CA PHE A 108 -7.367 0.120 3.354 1.00 0.00 C ATOM 626 C PHE A 108 -8.331 0.840 4.254 1.00 0.00 C ATOM 627 O PHE A 108 -9.045 0.210 5.059 1.00 0.00 O ATOM 628 CB PHE A 108 -8.120 -0.811 2.417 1.00 0.00 C ATOM 629 CG PHE A 108 -7.244 -1.492 1.411 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.870 -0.827 0.261 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.806 -2.796 1.604 1.00 0.00 C ATOM 632 CE1 PHE A 108 -6.076 -1.437 -0.681 1.00 0.00 C ATOM 633 CE2 PHE A 108 -6.010 -3.414 0.666 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.642 -2.731 -0.480 1.00 0.00 C ATOM 0 H PHE A 108 -6.526 -1.628 4.078 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.824 0.845 2.747 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.635 -1.568 3.008 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.886 -0.241 1.891 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.206 0.187 0.099 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -7.092 -3.330 2.498 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.793 -0.904 -1.577 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.674 -4.428 0.824 1.00 0.00 H new ATOM 0 HZ PHE A 108 -5.015 -3.211 -1.217 1.00 0.00 H new ATOM 644 N ALA A 109 -8.346 2.136 4.115 1.00 0.00 N ATOM 645 CA ALA A 109 -9.141 3.003 4.936 1.00 0.00 C ATOM 646 C ALA A 109 -10.607 2.754 4.688 1.00 0.00 C ATOM 647 O ALA A 109 -11.011 2.468 3.557 1.00 0.00 O ATOM 648 CB ALA A 109 -8.791 4.448 4.652 1.00 0.00 C ATOM 0 H ALA A 109 -7.794 2.629 3.413 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.929 2.793 5.984 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -9.399 5.100 5.279 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.736 4.616 4.869 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -8.985 4.670 3.603 1.00 0.00 H new ATOM 654 N GLY A 110 -11.378 2.790 5.736 1.00 0.00 N ATOM 655 CA GLY A 110 -12.789 2.584 5.626 1.00 0.00 C ATOM 656 C GLY A 110 -13.153 1.126 5.759 1.00 0.00 C ATOM 657 O GLY A 110 -13.991 0.762 6.587 1.00 0.00 O ATOM 0 H GLY A 110 -11.047 2.962 6.685 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -13.302 3.159 6.397 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -13.138 2.960 4.664 1.00 0.00 H new ATOM 661 N TYR A 111 -12.533 0.289 4.948 1.00 0.00 N ATOM 662 CA TYR A 111 -12.807 -1.139 4.965 1.00 0.00 C ATOM 663 C TYR A 111 -12.169 -1.802 6.162 1.00 0.00 C ATOM 664 O TYR A 111 -12.784 -2.638 6.825 1.00 0.00 O ATOM 665 CB TYR A 111 -12.309 -1.817 3.688 1.00 0.00 C ATOM 666 CG TYR A 111 -12.799 -1.163 2.443 1.00 0.00 C ATOM 667 CD1 TYR A 111 -14.045 -1.453 1.956 1.00 0.00 C ATOM 668 CD2 TYR A 111 -12.005 -0.259 1.747 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.514 -0.870 0.818 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.457 0.340 0.596 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.722 0.031 0.131 1.00 0.00 C ATOM 672 OH TYR A 111 -14.200 0.620 -1.023 1.00 0.00 O ATOM 0 H TYR A 111 -11.832 0.574 4.265 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.889 -1.254 5.027 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.219 -1.816 3.686 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.626 -2.860 3.691 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.669 -2.158 2.485 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -11.018 -0.024 2.117 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.502 -1.111 0.453 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.833 1.042 0.062 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.552 0.495 -1.747 1.00 0.00 H new ATOM 682 N GLY A 112 -10.946 -1.432 6.443 1.00 0.00 N ATOM 683 CA GLY A 112 -10.243 -2.045 7.534 1.00 0.00 C ATOM 684 C GLY A 112 -9.578 -3.336 7.108 1.00 0.00 C ATOM 685 O GLY A 112 -9.275 -4.184 7.934 1.00 0.00 O ATOM 0 H GLY A 112 -10.423 -0.717 5.937 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.490 -1.356 7.917 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.938 -2.244 8.350 1.00 0.00 H new ATOM 689 N ASN A 113 -9.410 -3.512 5.814 1.00 0.00 N ATOM 690 CA ASN A 113 -8.683 -4.649 5.295 1.00 0.00 C ATOM 691 C ASN A 113 -7.232 -4.302 5.233 1.00 0.00 C ATOM 692 O ASN A 113 -6.883 -3.130 5.122 1.00 0.00 O ATOM 693 CB ASN A 113 -9.129 -5.047 3.901 1.00 0.00 C ATOM 694 CG ASN A 113 -10.487 -5.703 3.812 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.430 -5.388 4.548 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.596 -6.616 2.904 1.00 0.00 N ATOM 0 H ASN A 113 -9.769 -2.878 5.100 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.877 -5.488 5.963 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -9.134 -4.156 3.272 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.388 -5.728 3.483 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.482 -7.104 2.775 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.796 -6.848 2.316 1.00 0.00 H new ATOM 703 N ALA A 114 -6.395 -5.284 5.258 1.00 0.00 N ATOM 704 CA ALA A 114 -4.981 -5.059 5.270 1.00 0.00 C ATOM 705 C ALA A 114 -4.285 -6.101 4.446 1.00 0.00 C ATOM 706 O ALA A 114 -4.712 -7.261 4.415 1.00 0.00 O ATOM 707 CB ALA A 114 -4.451 -5.062 6.697 1.00 0.00 C ATOM 0 H ALA A 114 -6.667 -6.267 5.271 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.780 -4.080 4.835 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.375 -4.890 6.686 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.939 -4.272 7.268 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.659 -6.026 7.160 1.00 0.00 H new ATOM 713 N GLU A 115 -3.247 -5.693 3.766 1.00 0.00 N ATOM 714 CA GLU A 115 -2.468 -6.586 2.960 1.00 0.00 C ATOM 715 C GLU A 115 -1.045 -6.068 2.882 1.00 0.00 C ATOM 716 O GLU A 115 -0.787 -4.892 3.198 1.00 0.00 O ATOM 717 CB GLU A 115 -3.056 -6.729 1.540 1.00 0.00 C ATOM 718 CG GLU A 115 -3.048 -5.457 0.704 1.00 0.00 C ATOM 719 CD GLU A 115 -3.383 -5.744 -0.758 1.00 0.00 C ATOM 720 OE1 GLU A 115 -4.575 -5.909 -1.112 1.00 0.00 O ATOM 721 OE2 GLU A 115 -2.439 -5.847 -1.573 1.00 0.00 O ATOM 0 H GLU A 115 -2.919 -4.727 3.757 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.484 -7.573 3.423 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.496 -7.498 1.008 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -4.083 -7.083 1.624 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.770 -4.749 1.111 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.067 -4.985 0.768 1.00 0.00 H new ATOM 728 N VAL A 116 -0.130 -6.924 2.500 1.00 0.00 N ATOM 729 CA VAL A 116 1.228 -6.514 2.273 1.00 0.00 C ATOM 730 C VAL A 116 1.402 -6.371 0.791 1.00 0.00 C ATOM 731 O VAL A 116 1.333 -7.349 0.055 1.00 0.00 O ATOM 732 CB VAL A 116 2.267 -7.520 2.829 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.684 -7.024 2.568 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.055 -7.743 4.313 1.00 0.00 C ATOM 0 H VAL A 116 -0.306 -7.916 2.340 1.00 0.00 H new ATOM 0 HA VAL A 116 1.405 -5.576 2.800 1.00 0.00 H new ATOM 0 HB VAL A 116 2.130 -8.470 2.313 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.400 -7.743 2.965 1.00 0.00 H new ATOM 0 HG12 VAL A 116 3.839 -6.913 1.495 1.00 0.00 H new ATOM 0 HG13 VAL A 116 3.828 -6.061 3.057 1.00 0.00 H new ATOM 0 HG21 VAL A 116 2.795 -8.453 4.684 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.163 -6.796 4.842 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.054 -8.141 4.482 1.00 0.00 H new ATOM 744 N THR A 117 1.616 -5.187 0.361 1.00 0.00 N ATOM 745 CA THR A 117 1.684 -4.884 -1.022 1.00 0.00 C ATOM 746 C THR A 117 2.995 -4.157 -1.303 1.00 0.00 C ATOM 747 O THR A 117 3.493 -3.414 -0.450 1.00 0.00 O ATOM 748 CB THR A 117 0.436 -4.055 -1.468 1.00 0.00 C ATOM 749 OG1 THR A 117 0.392 -3.901 -2.888 1.00 0.00 O ATOM 750 CG2 THR A 117 0.408 -2.696 -0.811 1.00 0.00 C ATOM 0 H THR A 117 1.752 -4.381 0.971 1.00 0.00 H new ATOM 0 HA THR A 117 1.669 -5.803 -1.608 1.00 0.00 H new ATOM 0 HB THR A 117 -0.442 -4.615 -1.148 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.400 -3.380 -3.136 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.473 -2.149 -1.145 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.372 -2.816 0.272 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.305 -2.141 -1.085 1.00 0.00 H new ATOM 758 N PRO A 118 3.638 -4.446 -2.422 1.00 0.00 N ATOM 759 CA PRO A 118 4.895 -3.821 -2.774 1.00 0.00 C ATOM 760 C PRO A 118 4.746 -2.308 -2.949 1.00 0.00 C ATOM 761 O PRO A 118 3.679 -1.817 -3.335 1.00 0.00 O ATOM 762 CB PRO A 118 5.262 -4.474 -4.102 1.00 0.00 C ATOM 763 CG PRO A 118 3.984 -4.981 -4.645 1.00 0.00 C ATOM 764 CD PRO A 118 3.168 -5.367 -3.461 1.00 0.00 C ATOM 0 HA PRO A 118 5.651 -3.955 -2.000 1.00 0.00 H new ATOM 0 HB2 PRO A 118 5.722 -3.756 -4.781 1.00 0.00 H new ATOM 0 HB3 PRO A 118 5.979 -5.283 -3.959 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.479 -4.217 -5.236 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.149 -5.835 -5.302 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.101 -5.251 -3.651 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.330 -6.408 -3.181 1.00 0.00 H new ATOM 772 N LEU A 119 5.806 -1.584 -2.664 1.00 0.00 N ATOM 773 CA LEU A 119 5.850 -0.123 -2.811 1.00 0.00 C ATOM 774 C LEU A 119 5.509 0.287 -4.245 1.00 0.00 C ATOM 775 O LEU A 119 5.051 1.407 -4.490 1.00 0.00 O ATOM 776 CB LEU A 119 7.222 0.441 -2.429 1.00 0.00 C ATOM 777 CG LEU A 119 7.775 0.039 -1.059 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.102 0.713 -0.807 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.797 0.339 0.062 1.00 0.00 C ATOM 0 H LEU A 119 6.678 -1.986 -2.319 1.00 0.00 H new ATOM 0 HA LEU A 119 5.106 0.292 -2.131 1.00 0.00 H new ATOM 0 HB2 LEU A 119 7.940 0.133 -3.189 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.165 1.529 -2.467 1.00 0.00 H new ATOM 0 HG LEU A 119 7.926 -1.040 -1.072 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.481 0.416 0.171 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.813 0.415 -1.577 1.00 0.00 H new ATOM 0 HD13 LEU A 119 8.971 1.795 -0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.232 0.037 1.015 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.584 1.408 0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.872 -0.212 -0.105 1.00 0.00 H new ATOM 791 N LEU A 120 5.757 -0.626 -5.190 1.00 0.00 N ATOM 792 CA LEU A 120 5.440 -0.407 -6.592 1.00 0.00 C ATOM 793 C LEU A 120 3.922 -0.290 -6.789 1.00 0.00 C ATOM 794 O LEU A 120 3.459 0.326 -7.742 1.00 0.00 O ATOM 795 CB LEU A 120 6.062 -1.528 -7.491 1.00 0.00 C ATOM 796 CG LEU A 120 5.382 -2.919 -7.503 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.262 -2.970 -8.523 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.386 -4.029 -7.761 1.00 0.00 C ATOM 0 H LEU A 120 6.182 -1.533 -4.998 1.00 0.00 H new ATOM 0 HA LEU A 120 5.886 0.537 -6.905 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.083 -1.159 -8.516 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.098 -1.667 -7.181 1.00 0.00 H new ATOM 0 HG LEU A 120 4.954 -3.078 -6.513 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.802 -3.958 -8.510 1.00 0.00 H new ATOM 0 HD12 LEU A 120 3.512 -2.218 -8.278 1.00 0.00 H new ATOM 0 HD13 LEU A 120 4.665 -2.771 -9.516 1.00 0.00 H new ATOM 0 HD21 LEU A 120 5.873 -4.991 -7.762 1.00 0.00 H new ATOM 0 HD22 LEU A 120 6.863 -3.871 -8.728 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.144 -4.023 -6.978 1.00 0.00 H new ATOM 810 N ASN A 121 3.161 -0.865 -5.867 1.00 0.00 N ATOM 811 CA ASN A 121 1.701 -0.840 -5.937 1.00 0.00 C ATOM 812 C ASN A 121 1.135 0.301 -5.164 1.00 0.00 C ATOM 813 O ASN A 121 -0.039 0.633 -5.302 1.00 0.00 O ATOM 814 CB ASN A 121 1.084 -2.145 -5.456 1.00 0.00 C ATOM 815 CG ASN A 121 1.117 -3.225 -6.497 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.110 -2.953 -7.696 1.00 0.00 O ATOM 817 ND2 ASN A 121 1.104 -4.446 -6.069 1.00 0.00 N ATOM 0 H ASN A 121 3.532 -1.359 -5.055 1.00 0.00 H new ATOM 0 HA ASN A 121 1.447 -0.710 -6.989 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.616 -2.487 -4.568 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.051 -1.965 -5.159 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.087 -5.219 -6.734 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.110 -4.635 -5.067 1.00 0.00 H new ATOM 824 N LEU A 122 1.947 0.888 -4.332 1.00 0.00 N ATOM 825 CA LEU A 122 1.519 2.031 -3.587 1.00 0.00 C ATOM 826 C LEU A 122 1.667 3.259 -4.429 1.00 0.00 C ATOM 827 O LEU A 122 2.735 3.525 -4.992 1.00 0.00 O ATOM 828 CB LEU A 122 2.311 2.173 -2.299 1.00 0.00 C ATOM 829 CG LEU A 122 2.199 1.016 -1.332 1.00 0.00 C ATOM 830 CD1 LEU A 122 2.946 1.303 -0.060 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.759 0.719 -1.031 1.00 0.00 C ATOM 0 H LEU A 122 2.907 0.593 -4.154 1.00 0.00 H new ATOM 0 HA LEU A 122 0.471 1.900 -3.318 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.362 2.310 -2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 122 1.985 3.081 -1.791 1.00 0.00 H new ATOM 0 HG LEU A 122 2.647 0.141 -1.802 1.00 0.00 H new ATOM 0 HD11 LEU A 122 2.849 0.455 0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 122 3.999 1.469 -0.286 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.532 2.194 0.412 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.698 -0.116 -0.334 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.291 1.598 -0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.240 0.460 -1.954 1.00 0.00 H new ATOM 843 N LYS A 123 0.606 3.976 -4.533 1.00 0.00 N ATOM 844 CA LYS A 123 0.540 5.180 -5.299 1.00 0.00 C ATOM 845 C LYS A 123 0.306 6.322 -4.337 1.00 0.00 C ATOM 846 O LYS A 123 -0.290 6.111 -3.272 1.00 0.00 O ATOM 847 CB LYS A 123 -0.637 5.092 -6.271 1.00 0.00 C ATOM 848 CG LYS A 123 -0.676 3.810 -7.085 1.00 0.00 C ATOM 849 CD LYS A 123 -1.877 3.758 -8.010 1.00 0.00 C ATOM 850 CE LYS A 123 -1.779 4.797 -9.112 1.00 0.00 C ATOM 851 NZ LYS A 123 -2.918 4.719 -10.042 1.00 0.00 N ATOM 0 H LYS A 123 -0.273 3.737 -4.074 1.00 0.00 H new ATOM 0 HA LYS A 123 1.461 5.332 -5.862 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.566 5.181 -5.708 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.595 5.941 -6.953 1.00 0.00 H new ATOM 0 HG2 LYS A 123 0.238 3.727 -7.673 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -0.701 2.954 -6.411 1.00 0.00 H new ATOM 0 HD2 LYS A 123 -1.954 2.764 -8.452 1.00 0.00 H new ATOM 0 HD3 LYS A 123 -2.788 3.922 -7.434 1.00 0.00 H new ATOM 0 HE2 LYS A 123 -1.739 5.793 -8.670 1.00 0.00 H new ATOM 0 HE3 LYS A 123 -0.850 4.655 -9.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 -2.814 5.445 -10.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 -2.942 3.778 -10.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 -3.803 4.880 -9.521 1.00 0.00 H new ATOM 865 N PRO A 124 0.770 7.522 -4.647 1.00 0.00 N ATOM 866 CA PRO A 124 0.501 8.674 -3.813 1.00 0.00 C ATOM 867 C PRO A 124 -0.953 9.082 -3.938 1.00 0.00 C ATOM 868 O PRO A 124 -1.580 8.869 -4.985 1.00 0.00 O ATOM 869 CB PRO A 124 1.424 9.757 -4.374 1.00 0.00 C ATOM 870 CG PRO A 124 1.649 9.365 -5.794 1.00 0.00 C ATOM 871 CD PRO A 124 1.591 7.862 -5.828 1.00 0.00 C ATOM 0 HA PRO A 124 0.677 8.487 -2.754 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.965 10.743 -4.304 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.363 9.802 -3.822 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.888 9.799 -6.443 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.614 9.726 -6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 124 1.138 7.499 -6.750 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.586 7.420 -5.766 1.00 0.00 H new ATOM 879 N VAL A 125 -1.507 9.607 -2.878 1.00 0.00 N ATOM 880 CA VAL A 125 -2.864 10.071 -2.919 1.00 0.00 C ATOM 881 C VAL A 125 -2.879 11.369 -3.687 1.00 0.00 C ATOM 882 O VAL A 125 -2.402 12.410 -3.192 1.00 0.00 O ATOM 883 CB VAL A 125 -3.468 10.289 -1.516 1.00 0.00 C ATOM 884 CG1 VAL A 125 -4.918 10.740 -1.624 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.374 9.030 -0.680 1.00 0.00 C ATOM 0 H VAL A 125 -1.040 9.723 -1.979 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.476 9.308 -3.401 1.00 0.00 H new ATOM 0 HB VAL A 125 -2.891 11.071 -1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.328 10.889 -0.625 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -4.967 11.676 -2.180 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.498 9.978 -2.144 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.807 9.213 0.303 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -3.919 8.225 -1.172 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.328 8.745 -0.568 1.00 0.00 H new ATOM 895 N GLU A 126 -3.333 11.290 -4.898 1.00 0.00 N ATOM 896 CA GLU A 126 -3.372 12.411 -5.785 1.00 0.00 C ATOM 897 C GLU A 126 -4.530 13.324 -5.445 1.00 0.00 C ATOM 898 O GLU A 126 -5.680 13.070 -5.809 1.00 0.00 O ATOM 899 CB GLU A 126 -3.437 11.929 -7.224 1.00 0.00 C ATOM 900 CG GLU A 126 -2.247 11.071 -7.617 1.00 0.00 C ATOM 901 CD GLU A 126 -2.435 10.410 -8.942 1.00 0.00 C ATOM 902 OE1 GLU A 126 -2.109 11.011 -9.980 1.00 0.00 O ATOM 903 OE2 GLU A 126 -2.933 9.275 -8.979 1.00 0.00 O ATOM 0 H GLU A 126 -3.694 10.428 -5.306 1.00 0.00 H new ATOM 0 HA GLU A 126 -2.459 12.994 -5.665 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -4.354 11.357 -7.369 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -3.491 12.792 -7.888 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -1.350 11.690 -7.647 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -2.084 10.310 -6.854 1.00 0.00 H new ATOM 910 N GLU A 127 -4.226 14.333 -4.677 1.00 0.00 N ATOM 911 CA GLU A 127 -5.189 15.341 -4.280 1.00 0.00 C ATOM 912 C GLU A 127 -4.608 16.710 -4.578 1.00 0.00 C ATOM 913 O GLU A 127 -5.125 17.739 -4.150 1.00 0.00 O ATOM 914 CB GLU A 127 -5.512 15.219 -2.785 1.00 0.00 C ATOM 915 CG GLU A 127 -4.282 15.293 -1.893 1.00 0.00 C ATOM 916 CD GLU A 127 -4.610 15.473 -0.432 1.00 0.00 C ATOM 917 OE1 GLU A 127 -4.837 16.623 -0.011 1.00 0.00 O ATOM 918 OE2 GLU A 127 -4.619 14.478 0.332 1.00 0.00 O ATOM 0 H GLU A 127 -3.291 14.487 -4.300 1.00 0.00 H new ATOM 0 HA GLU A 127 -6.115 15.200 -4.838 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -6.204 16.013 -2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -6.024 14.273 -2.608 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -3.698 14.381 -2.017 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -3.654 16.121 -2.221 1.00 0.00 H new ATOM 925 N GLY A 128 -3.559 16.699 -5.341 1.00 0.00 N ATOM 926 CA GLY A 128 -2.833 17.873 -5.668 1.00 0.00 C ATOM 927 C GLY A 128 -1.478 17.474 -6.143 1.00 0.00 C ATOM 928 O GLY A 128 -0.859 18.203 -6.937 1.00 0.00 O ATOM 929 OXT GLY A 128 -1.018 16.380 -5.751 1.00 0.00 O ATOM 0 H GLY A 128 -3.180 15.850 -5.760 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -3.354 18.438 -6.441 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -2.753 18.524 -4.797 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.790 -2.092 -0.890 1.00 0.00 C HETATM 935 C2 DA2 A1129 -10.087 -3.692 0.990 1.00 0.00 C HETATM 936 N DA2 A1129 -14.606 -5.551 4.340 1.00 0.00 N HETATM 937 CA DA2 A1129 -14.934 -5.225 2.949 1.00 0.00 C HETATM 938 CB DA2 A1129 -13.934 -5.880 2.005 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.256 -5.787 0.518 1.00 0.00 C HETATM 940 CD DA2 A1129 -13.992 -4.399 -0.031 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.595 -4.030 0.188 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.866 -3.193 -0.518 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.351 -2.568 -1.556 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.634 -2.997 -0.158 1.00 0.00 N HETATM 945 C DA2 A1129 -16.319 -5.716 2.668 1.00 0.00 C HETATM 946 O DA2 A1129 -17.186 -4.902 2.321 1.00 0.00 O HETATM 947 OXT DA2 A1129 -16.560 -6.931 2.816 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.181 -3.121 -2.396 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -13.656 -6.514 -0.030 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.302 -6.049 0.356 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.221 -4.371 -1.096 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.648 -3.676 0.455 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -12.956 -5.428 2.173 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -13.849 -6.933 2.272 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.239 -4.301 0.677 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.757 -2.965 1.732 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.853 -4.333 1.426 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.447 -1.298 -0.227 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.930 -2.634 -1.283 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.353 -1.657 -1.716 1.00 0.00 H new HETATM 0 HXT DA2 A1129 -17.504 -7.104 2.619 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.131 -4.473 0.981 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -15.183 -5.187 5.099 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -13.801 -6.142 4.549 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -14.884 -4.147 2.794 1.00 0.00 H new