USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 466 hydrogens (0 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: B 9 CYS SG : rot 127:sc= 0.704 USER MOD Set 1.2: B 12 CYS SG : rot -49:sc= 0.791 USER MOD Set 1.3: B 28 CYS SG : rot 115:sc= -0.0831 USER MOD Set 1.4: B 29 CYS SG : rot -24:sc= -5.6! USER MOD Set 2.1: A 9 CYS SG : rot 138:sc= -0.973 USER MOD Set 2.2: A 12 CYS SG : rot -73:sc= 1.04 USER MOD Set 2.3: A 14 GLN : amide:sc= -6.25! C(o=-6.5!,f=-7.4!) USER MOD Set 2.4: A 28 CYS SG : rot 180:sc= 0.38 USER MOD Set 2.5: A 29 CYS SG : rot 113:sc= -0.669 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -153:sc= -0.0243 (180deg=-0.489) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -173:sc= -2.84! (180deg=-3.01!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -3.17! K(o=-3.2!,f=-1.5) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 GLN : amide:sc= -1.31 X(o=-1.3,f=-1.8!) USER MOD Single : B 17 LYS NZ :NH3+ -149:sc= -0.491 (180deg=-2.01) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl -133:sc= -3.01 (180deg=-6.18!) USER MOD Single : B 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 36 GLN : amide:sc= -2.95! C(o=-2.9!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 4.117 5.212 -2.307 1.00 12.24 N ATOM 26 CA GLU A 3 4.577 6.131 -3.334 1.00 1.45 C ATOM 27 C GLU A 3 6.001 5.774 -3.765 1.00 55.12 C ATOM 28 O GLU A 3 6.947 5.950 -3.000 1.00 62.33 O ATOM 29 CB GLU A 3 4.498 7.580 -2.848 1.00 5.12 C ATOM 30 CG GLU A 3 4.997 8.547 -3.924 1.00 60.31 C ATOM 31 CD GLU A 3 4.792 10.000 -3.493 1.00 51.01 C ATOM 32 OE1 GLU A 3 4.706 10.284 -2.289 1.00 74.10 O ATOM 33 OE2 GLU A 3 4.723 10.851 -4.460 1.00 43.03 O ATOM 0 HA GLU A 3 3.921 6.037 -4.200 1.00 1.45 H new ATOM 0 HB2 GLU A 3 3.469 7.823 -2.584 1.00 5.12 H new ATOM 0 HB3 GLU A 3 5.095 7.697 -1.944 1.00 5.12 H new ATOM 0 HG2 GLU A 3 6.055 8.367 -4.117 1.00 60.31 H new ATOM 0 HG3 GLU A 3 4.466 8.363 -4.858 1.00 60.31 H new ATOM 40 N GLY A 4 6.107 5.280 -4.989 1.00 74.54 N ATOM 41 CA GLY A 4 7.399 4.896 -5.533 1.00 24.43 C ATOM 42 C GLY A 4 7.569 3.376 -5.522 1.00 32.32 C ATOM 43 O GLY A 4 8.680 2.870 -5.681 1.00 35.05 O ATOM 0 H GLY A 4 5.319 5.136 -5.621 1.00 74.54 H new ATOM 0 HA2 GLY A 4 7.493 5.269 -6.553 1.00 24.43 H new ATOM 0 HA3 GLY A 4 8.195 5.359 -4.950 1.00 24.43 H new ATOM 47 N ASP A 5 6.452 2.688 -5.333 1.00 11.33 N ATOM 48 CA ASP A 5 6.463 1.235 -5.299 1.00 41.21 C ATOM 49 C ASP A 5 5.878 0.695 -6.605 1.00 60.34 C ATOM 50 O ASP A 5 5.039 1.343 -7.229 1.00 54.33 O ATOM 51 CB ASP A 5 5.612 0.705 -4.145 1.00 14.34 C ATOM 52 CG ASP A 5 6.349 0.558 -2.811 1.00 63.44 C ATOM 53 OD1 ASP A 5 7.179 1.508 -2.540 1.00 33.13 O ATOM 54 OD2 ASP A 5 6.142 -0.414 -2.071 1.00 22.24 O ATOM 0 H ASP A 5 5.533 3.110 -5.202 1.00 11.33 H new ATOM 0 HA ASP A 5 7.494 0.908 -5.166 1.00 41.21 H new ATOM 0 HB2 ASP A 5 4.763 1.374 -4.002 1.00 14.34 H new ATOM 0 HB3 ASP A 5 5.207 -0.267 -4.428 1.00 14.34 H new ATOM 59 N VAL A 6 6.342 -0.487 -6.981 1.00 24.44 N ATOM 60 CA VAL A 6 5.876 -1.123 -8.201 1.00 72.12 C ATOM 61 C VAL A 6 5.147 -2.421 -7.849 1.00 2.13 C ATOM 62 O VAL A 6 5.508 -3.098 -6.888 1.00 23.43 O ATOM 63 CB VAL A 6 7.047 -1.336 -9.161 1.00 42.15 C ATOM 64 CG1 VAL A 6 6.702 -2.381 -10.224 1.00 33.40 C ATOM 65 CG2 VAL A 6 7.474 -0.017 -9.808 1.00 13.23 C ATOM 0 H VAL A 6 7.037 -1.022 -6.461 1.00 24.44 H new ATOM 0 HA VAL A 6 5.163 -0.480 -8.718 1.00 72.12 H new ATOM 0 HB VAL A 6 7.890 -1.713 -8.581 1.00 42.15 H new ATOM 0 HG11 VAL A 6 7.552 -2.513 -10.894 1.00 33.40 H new ATOM 0 HG12 VAL A 6 6.470 -3.330 -9.740 1.00 33.40 H new ATOM 0 HG13 VAL A 6 5.838 -2.046 -10.797 1.00 33.40 H new ATOM 0 HG21 VAL A 6 8.308 -0.198 -10.486 1.00 13.23 H new ATOM 0 HG22 VAL A 6 6.637 0.402 -10.366 1.00 13.23 H new ATOM 0 HG23 VAL A 6 7.781 0.686 -9.033 1.00 13.23 H new ATOM 75 N TYR A 7 4.134 -2.729 -8.646 1.00 22.42 N ATOM 76 CA TYR A 7 3.352 -3.934 -8.430 1.00 31.44 C ATOM 77 C TYR A 7 3.187 -4.721 -9.732 1.00 14.40 C ATOM 78 O TYR A 7 2.839 -4.151 -10.765 1.00 4.31 O ATOM 79 CB TYR A 7 1.977 -3.464 -7.953 1.00 34.31 C ATOM 80 CG TYR A 7 1.835 -3.394 -6.431 1.00 60.51 C ATOM 81 CD1 TYR A 7 2.627 -2.530 -5.703 1.00 61.25 C ATOM 82 CD2 TYR A 7 0.917 -4.198 -5.786 1.00 70.12 C ATOM 83 CE1 TYR A 7 2.495 -2.464 -4.271 1.00 33.51 C ATOM 84 CE2 TYR A 7 0.784 -4.132 -4.353 1.00 31.50 C ATOM 85 CZ TYR A 7 1.579 -3.269 -3.666 1.00 44.25 C ATOM 86 OH TYR A 7 1.455 -3.207 -2.314 1.00 20.12 O ATOM 0 H TYR A 7 3.837 -2.165 -9.442 1.00 22.42 H new ATOM 0 HA TYR A 7 3.843 -4.587 -7.709 1.00 31.44 H new ATOM 0 HB2 TYR A 7 1.776 -2.478 -8.372 1.00 34.31 H new ATOM 0 HB3 TYR A 7 1.217 -4.138 -8.348 1.00 34.31 H new ATOM 0 HD1 TYR A 7 3.347 -1.903 -6.208 1.00 61.25 H new ATOM 0 HD2 TYR A 7 0.299 -4.876 -6.355 1.00 70.12 H new ATOM 0 HE1 TYR A 7 3.109 -1.791 -3.690 1.00 33.51 H new ATOM 0 HE2 TYR A 7 0.069 -4.754 -3.836 1.00 31.50 H new ATOM 0 HH TYR A 7 0.763 -3.836 -2.020 1.00 20.12 H new ATOM 96 N LYS A 8 3.442 -6.018 -9.639 1.00 53.11 N ATOM 97 CA LYS A 8 3.325 -6.888 -10.796 1.00 41.15 C ATOM 98 C LYS A 8 2.094 -7.782 -10.635 1.00 52.42 C ATOM 99 O LYS A 8 1.592 -7.959 -9.526 1.00 51.05 O ATOM 100 CB LYS A 8 4.625 -7.665 -11.015 1.00 42.33 C ATOM 101 CG LYS A 8 4.758 -8.111 -12.474 1.00 14.24 C ATOM 102 CD LYS A 8 6.150 -8.684 -12.747 1.00 15.03 C ATOM 103 CE LYS A 8 6.067 -9.922 -13.641 1.00 23.42 C ATOM 104 NZ LYS A 8 6.963 -9.778 -14.811 1.00 53.41 N ATOM 0 H LYS A 8 3.729 -6.487 -8.780 1.00 53.11 H new ATOM 0 HA LYS A 8 3.175 -6.300 -11.701 1.00 41.15 H new ATOM 0 HB2 LYS A 8 5.476 -7.041 -10.743 1.00 42.33 H new ATOM 0 HB3 LYS A 8 4.647 -8.537 -10.361 1.00 42.33 H new ATOM 0 HG2 LYS A 8 4.001 -8.862 -12.699 1.00 14.24 H new ATOM 0 HG3 LYS A 8 4.573 -7.264 -13.135 1.00 14.24 H new ATOM 0 HD2 LYS A 8 6.772 -7.927 -13.225 1.00 15.03 H new ATOM 0 HD3 LYS A 8 6.632 -8.943 -11.804 1.00 15.03 H new ATOM 0 HE2 LYS A 8 6.344 -10.809 -13.071 1.00 23.42 H new ATOM 0 HE3 LYS A 8 5.040 -10.067 -13.977 1.00 23.42 H new ATOM 0 HZ1 LYS A 8 6.894 -10.627 -15.407 1.00 53.41 H new ATOM 0 HZ2 LYS A 8 6.681 -8.943 -15.363 1.00 53.41 H new ATOM 0 HZ3 LYS A 8 7.944 -9.662 -14.485 1.00 53.41 H new ATOM 117 N CYS A 9 1.643 -8.321 -11.759 1.00 33.04 N ATOM 118 CA CYS A 9 0.480 -9.193 -11.756 1.00 2.54 C ATOM 119 C CYS A 9 0.928 -10.591 -11.327 1.00 23.00 C ATOM 120 O CYS A 9 0.141 -11.357 -10.774 1.00 41.02 O ATOM 121 CB CYS A 9 -0.218 -9.209 -13.117 1.00 12.31 C ATOM 122 SG CYS A 9 -1.661 -10.331 -13.226 1.00 70.14 S ATOM 0 H CYS A 9 2.062 -8.171 -12.677 1.00 33.04 H new ATOM 0 HA CYS A 9 -0.258 -8.817 -11.047 1.00 2.54 H new ATOM 0 HB2 CYS A 9 -0.544 -8.196 -13.354 1.00 12.31 H new ATOM 0 HB3 CYS A 9 0.507 -9.497 -13.878 1.00 12.31 H new ATOM 0 HG CYS A 9 -2.623 -9.740 -13.871 1.00 70.14 H new ATOM 127 N GLU A 10 2.192 -10.882 -11.599 1.00 11.31 N ATOM 128 CA GLU A 10 2.755 -12.174 -11.249 1.00 74.21 C ATOM 129 C GLU A 10 2.103 -13.280 -12.081 1.00 72.03 C ATOM 130 O GLU A 10 2.343 -14.463 -11.846 1.00 65.43 O ATOM 131 CB GLU A 10 2.601 -12.451 -9.752 1.00 64.43 C ATOM 132 CG GLU A 10 3.690 -11.738 -8.948 1.00 70.20 C ATOM 133 CD GLU A 10 4.944 -12.606 -8.831 1.00 60.23 C ATOM 134 OE1 GLU A 10 4.866 -13.748 -8.353 1.00 63.02 O ATOM 135 OE2 GLU A 10 6.029 -12.057 -9.260 1.00 4.21 O ATOM 0 H GLU A 10 2.842 -10.244 -12.058 1.00 11.31 H new ATOM 0 HA GLU A 10 3.821 -12.157 -11.475 1.00 74.21 H new ATOM 0 HB2 GLU A 10 1.619 -12.118 -9.416 1.00 64.43 H new ATOM 0 HB3 GLU A 10 2.653 -13.524 -9.570 1.00 64.43 H new ATOM 0 HG2 GLU A 10 3.942 -10.793 -9.429 1.00 70.20 H new ATOM 0 HG3 GLU A 10 3.315 -11.499 -7.953 1.00 70.20 H new ATOM 142 N LEU A 11 1.290 -12.855 -13.038 1.00 34.25 N ATOM 143 CA LEU A 11 0.601 -13.795 -13.905 1.00 42.45 C ATOM 144 C LEU A 11 0.845 -13.406 -15.365 1.00 62.14 C ATOM 145 O LEU A 11 1.783 -13.894 -15.993 1.00 21.00 O ATOM 146 CB LEU A 11 -0.880 -13.884 -13.532 1.00 45.42 C ATOM 147 CG LEU A 11 -1.206 -14.679 -12.266 1.00 53.14 C ATOM 148 CD1 LEU A 11 -2.714 -14.715 -12.015 1.00 15.23 C ATOM 149 CD2 LEU A 11 -0.602 -16.083 -12.331 1.00 22.24 C ATOM 0 H LEU A 11 1.094 -11.873 -13.231 1.00 34.25 H new ATOM 0 HA LEU A 11 1.000 -14.800 -13.770 1.00 42.45 H new ATOM 0 HB2 LEU A 11 -1.265 -12.872 -13.411 1.00 45.42 H new ATOM 0 HB3 LEU A 11 -1.418 -14.332 -14.367 1.00 45.42 H new ATOM 0 HG LEU A 11 -0.750 -14.171 -11.416 1.00 53.14 H new ATOM 0 HD11 LEU A 11 -2.919 -15.286 -11.109 1.00 15.23 H new ATOM 0 HD12 LEU A 11 -3.087 -13.698 -11.895 1.00 15.23 H new ATOM 0 HD13 LEU A 11 -3.213 -15.187 -12.862 1.00 15.23 H new ATOM 0 HD21 LEU A 11 -0.848 -16.628 -11.419 1.00 22.24 H new ATOM 0 HD22 LEU A 11 -1.008 -16.614 -13.192 1.00 22.24 H new ATOM 0 HD23 LEU A 11 0.481 -16.009 -12.428 1.00 22.24 H new ATOM 161 N CYS A 12 -0.017 -12.531 -15.864 1.00 32.51 N ATOM 162 CA CYS A 12 0.093 -12.073 -17.238 1.00 13.42 C ATOM 163 C CYS A 12 1.499 -11.506 -17.444 1.00 62.20 C ATOM 164 O CYS A 12 2.076 -11.646 -18.521 1.00 44.24 O ATOM 165 CB CYS A 12 -0.990 -11.046 -17.579 1.00 72.54 C ATOM 166 SG CYS A 12 -0.936 -9.513 -16.584 1.00 35.13 S ATOM 0 H CYS A 12 -0.794 -12.128 -15.341 1.00 32.51 H new ATOM 0 HA CYS A 12 -0.064 -12.911 -17.917 1.00 13.42 H new ATOM 0 HB2 CYS A 12 -0.901 -10.782 -18.633 1.00 72.54 H new ATOM 0 HB3 CYS A 12 -1.967 -11.512 -17.449 1.00 72.54 H new ATOM 0 HG CYS A 12 -1.345 -9.765 -15.376 1.00 35.13 H new ATOM 171 N GLY A 13 2.011 -10.881 -16.394 1.00 13.12 N ATOM 172 CA GLY A 13 3.339 -10.294 -16.447 1.00 22.21 C ATOM 173 C GLY A 13 3.261 -8.778 -16.636 1.00 63.40 C ATOM 174 O GLY A 13 4.096 -8.191 -17.324 1.00 1.04 O ATOM 0 H GLY A 13 1.530 -10.768 -15.502 1.00 13.12 H new ATOM 0 HA2 GLY A 13 3.878 -10.522 -15.528 1.00 22.21 H new ATOM 0 HA3 GLY A 13 3.904 -10.738 -17.267 1.00 22.21 H new ATOM 178 N GLN A 14 2.251 -8.187 -16.014 1.00 43.05 N ATOM 179 CA GLN A 14 2.053 -6.751 -16.107 1.00 45.53 C ATOM 180 C GLN A 14 2.723 -6.046 -14.925 1.00 55.42 C ATOM 181 O GLN A 14 2.610 -6.496 -13.785 1.00 3.30 O ATOM 182 CB GLN A 14 0.565 -6.405 -16.180 1.00 20.22 C ATOM 183 CG GLN A 14 0.343 -4.899 -16.027 1.00 33.31 C ATOM 184 CD GLN A 14 -0.722 -4.399 -17.006 1.00 24.13 C ATOM 185 OE1 GLN A 14 -0.445 -3.676 -17.948 1.00 65.43 O ATOM 186 NE2 GLN A 14 -1.952 -4.825 -16.731 1.00 44.42 N ATOM 0 H GLN A 14 1.561 -8.677 -15.444 1.00 43.05 H new ATOM 0 HA GLN A 14 2.519 -6.399 -17.027 1.00 45.53 H new ATOM 0 HB2 GLN A 14 0.156 -6.741 -17.133 1.00 20.22 H new ATOM 0 HB3 GLN A 14 0.026 -6.937 -15.396 1.00 20.22 H new ATOM 0 HG2 GLN A 14 0.037 -4.675 -15.005 1.00 33.31 H new ATOM 0 HG3 GLN A 14 1.280 -4.370 -16.202 1.00 33.31 H new ATOM 0 HE21 GLN A 14 -2.114 -5.429 -15.925 1.00 44.42 H new ATOM 0 HE22 GLN A 14 -2.733 -4.547 -17.326 1.00 44.42 H new ATOM 195 N VAL A 15 3.404 -4.953 -15.237 1.00 24.23 N ATOM 196 CA VAL A 15 4.091 -4.182 -14.215 1.00 4.04 C ATOM 197 C VAL A 15 3.550 -2.752 -14.212 1.00 1.41 C ATOM 198 O VAL A 15 3.413 -2.134 -15.267 1.00 14.53 O ATOM 199 CB VAL A 15 5.603 -4.249 -14.437 1.00 64.14 C ATOM 200 CG1 VAL A 15 6.358 -3.607 -13.271 1.00 23.53 C ATOM 201 CG2 VAL A 15 6.062 -5.691 -14.661 1.00 31.24 C ATOM 0 H VAL A 15 3.495 -4.583 -16.183 1.00 24.23 H new ATOM 0 HA VAL A 15 3.902 -4.603 -13.227 1.00 4.04 H new ATOM 0 HB VAL A 15 5.834 -3.681 -15.338 1.00 64.14 H new ATOM 0 HG11 VAL A 15 7.431 -3.668 -13.454 1.00 23.53 H new ATOM 0 HG12 VAL A 15 6.065 -2.561 -13.179 1.00 23.53 H new ATOM 0 HG13 VAL A 15 6.117 -4.134 -12.348 1.00 23.53 H new ATOM 0 HG21 VAL A 15 7.141 -5.710 -14.816 1.00 31.24 H new ATOM 0 HG22 VAL A 15 5.811 -6.293 -13.788 1.00 31.24 H new ATOM 0 HG23 VAL A 15 5.562 -6.100 -15.539 1.00 31.24 H new ATOM 211 N VAL A 16 3.257 -2.266 -13.014 1.00 71.32 N ATOM 212 CA VAL A 16 2.734 -0.919 -12.859 1.00 73.45 C ATOM 213 C VAL A 16 3.352 -0.276 -11.616 1.00 74.23 C ATOM 214 O VAL A 16 3.903 -0.971 -10.763 1.00 53.31 O ATOM 215 CB VAL A 16 1.204 -0.953 -12.818 1.00 21.42 C ATOM 216 CG1 VAL A 16 0.628 -1.347 -14.179 1.00 44.45 C ATOM 217 CG2 VAL A 16 0.707 -1.894 -11.719 1.00 60.13 C ATOM 0 H VAL A 16 3.372 -2.782 -12.141 1.00 71.32 H new ATOM 0 HA VAL A 16 3.009 -0.302 -13.714 1.00 73.45 H new ATOM 0 HB VAL A 16 0.852 0.052 -12.584 1.00 21.42 H new ATOM 0 HG11 VAL A 16 -0.460 -1.364 -14.122 1.00 44.45 H new ATOM 0 HG12 VAL A 16 0.941 -0.622 -14.930 1.00 44.45 H new ATOM 0 HG13 VAL A 16 0.992 -2.336 -14.456 1.00 44.45 H new ATOM 0 HG21 VAL A 16 -0.383 -1.900 -11.711 1.00 60.13 H new ATOM 0 HG22 VAL A 16 1.074 -2.902 -11.910 1.00 60.13 H new ATOM 0 HG23 VAL A 16 1.075 -1.551 -10.752 1.00 60.13 H new ATOM 227 N LYS A 17 3.238 1.042 -11.552 1.00 2.32 N ATOM 228 CA LYS A 17 3.779 1.786 -10.428 1.00 33.14 C ATOM 229 C LYS A 17 2.634 2.468 -9.676 1.00 34.12 C ATOM 230 O LYS A 17 1.538 2.621 -10.213 1.00 13.33 O ATOM 231 CB LYS A 17 4.867 2.753 -10.898 1.00 31.01 C ATOM 232 CG LYS A 17 5.527 3.456 -9.710 1.00 34.21 C ATOM 233 CD LYS A 17 6.580 4.460 -10.183 1.00 63.02 C ATOM 234 CE LYS A 17 7.990 3.886 -10.036 1.00 5.13 C ATOM 235 NZ LYS A 17 8.799 4.726 -9.123 1.00 31.22 N ATOM 0 H LYS A 17 2.779 1.614 -12.261 1.00 2.32 H new ATOM 0 HA LYS A 17 4.267 1.111 -9.725 1.00 33.14 H new ATOM 0 HB2 LYS A 17 5.621 2.209 -11.468 1.00 31.01 H new ATOM 0 HB3 LYS A 17 4.434 3.495 -11.569 1.00 31.01 H new ATOM 0 HG2 LYS A 17 4.768 3.970 -9.120 1.00 34.21 H new ATOM 0 HG3 LYS A 17 5.991 2.717 -9.058 1.00 34.21 H new ATOM 0 HD2 LYS A 17 6.397 4.721 -11.225 1.00 63.02 H new ATOM 0 HD3 LYS A 17 6.496 5.380 -9.605 1.00 63.02 H new ATOM 0 HE2 LYS A 17 7.936 2.868 -9.651 1.00 5.13 H new ATOM 0 HE3 LYS A 17 8.471 3.833 -11.013 1.00 5.13 H new ATOM 0 HZ1 LYS A 17 9.806 4.633 -9.366 1.00 31.22 H new ATOM 0 HZ2 LYS A 17 8.510 5.720 -9.219 1.00 31.22 H new ATOM 0 HZ3 LYS A 17 8.650 4.415 -8.142 1.00 31.22 H new ATOM 248 N VAL A 18 2.928 2.860 -8.444 1.00 54.13 N ATOM 249 CA VAL A 18 1.937 3.522 -7.614 1.00 12.44 C ATOM 250 C VAL A 18 2.260 5.016 -7.533 1.00 32.43 C ATOM 251 O VAL A 18 2.961 5.454 -6.622 1.00 61.43 O ATOM 252 CB VAL A 18 1.871 2.849 -6.240 1.00 43.41 C ATOM 253 CG1 VAL A 18 1.246 3.783 -5.202 1.00 44.20 C ATOM 254 CG2 VAL A 18 1.110 1.525 -6.315 1.00 22.53 C ATOM 0 H VAL A 18 3.838 2.732 -8.002 1.00 54.13 H new ATOM 0 HA VAL A 18 0.945 3.428 -8.056 1.00 12.44 H new ATOM 0 HB VAL A 18 2.891 2.631 -5.924 1.00 43.41 H new ATOM 0 HG11 VAL A 18 1.211 3.281 -4.235 1.00 44.20 H new ATOM 0 HG12 VAL A 18 1.847 4.689 -5.119 1.00 44.20 H new ATOM 0 HG13 VAL A 18 0.234 4.046 -5.511 1.00 44.20 H new ATOM 0 HG21 VAL A 18 1.078 1.067 -5.326 1.00 22.53 H new ATOM 0 HG22 VAL A 18 0.094 1.709 -6.663 1.00 22.53 H new ATOM 0 HG23 VAL A 18 1.616 0.854 -7.009 1.00 22.53 H new ATOM 264 N LEU A 19 1.733 5.755 -8.497 1.00 41.54 N ATOM 265 CA LEU A 19 1.958 7.190 -8.547 1.00 41.24 C ATOM 266 C LEU A 19 1.261 7.853 -7.356 1.00 62.52 C ATOM 267 O LEU A 19 1.821 8.746 -6.723 1.00 64.14 O ATOM 268 CB LEU A 19 1.527 7.754 -9.902 1.00 73.53 C ATOM 269 CG LEU A 19 2.252 9.019 -10.364 1.00 51.31 C ATOM 270 CD1 LEU A 19 3.559 8.672 -11.080 1.00 23.32 C ATOM 271 CD2 LEU A 19 1.339 9.889 -11.230 1.00 71.02 C ATOM 0 H LEU A 19 1.151 5.388 -9.250 1.00 41.54 H new ATOM 0 HA LEU A 19 3.022 7.411 -8.459 1.00 41.24 H new ATOM 0 HB2 LEU A 19 1.670 6.981 -10.657 1.00 73.53 H new ATOM 0 HB3 LEU A 19 0.459 7.966 -9.862 1.00 73.53 H new ATOM 0 HG LEU A 19 2.513 9.604 -9.482 1.00 51.31 H new ATOM 0 HD11 LEU A 19 4.054 9.589 -11.398 1.00 23.32 H new ATOM 0 HD12 LEU A 19 4.212 8.124 -10.400 1.00 23.32 H new ATOM 0 HD13 LEU A 19 3.343 8.055 -11.952 1.00 23.32 H new ATOM 0 HD21 LEU A 19 1.879 10.782 -11.545 1.00 71.02 H new ATOM 0 HD22 LEU A 19 1.026 9.325 -12.109 1.00 71.02 H new ATOM 0 HD23 LEU A 19 0.461 10.181 -10.654 1.00 71.02 H new ATOM 283 N GLU A 20 0.049 7.388 -7.088 1.00 60.01 N ATOM 284 CA GLU A 20 -0.729 7.924 -5.984 1.00 53.33 C ATOM 285 C GLU A 20 -1.489 6.801 -5.275 1.00 43.25 C ATOM 286 O GLU A 20 -2.179 6.011 -5.919 1.00 13.54 O ATOM 287 CB GLU A 20 -1.689 9.014 -6.469 1.00 24.43 C ATOM 288 CG GLU A 20 -2.841 9.208 -5.482 1.00 61.11 C ATOM 289 CD GLU A 20 -2.330 9.735 -4.140 1.00 14.55 C ATOM 290 OE1 GLU A 20 -1.976 10.975 -4.140 1.00 54.53 O ATOM 291 OE2 GLU A 20 -2.282 8.982 -3.155 1.00 42.43 O ATOM 0 H GLU A 20 -0.412 6.647 -7.616 1.00 60.01 H new ATOM 0 HA GLU A 20 -0.044 8.380 -5.269 1.00 53.33 H new ATOM 0 HB2 GLU A 20 -1.148 9.952 -6.591 1.00 24.43 H new ATOM 0 HB3 GLU A 20 -2.086 8.745 -7.448 1.00 24.43 H new ATOM 0 HG2 GLU A 20 -3.567 9.906 -5.898 1.00 61.11 H new ATOM 0 HG3 GLU A 20 -3.359 8.261 -5.331 1.00 61.11 H new ATOM 298 N GLU A 21 -1.335 6.764 -3.960 1.00 53.45 N ATOM 299 CA GLU A 21 -1.999 5.751 -3.157 1.00 60.45 C ATOM 300 C GLU A 21 -3.514 5.962 -3.181 1.00 62.45 C ATOM 301 O GLU A 21 -3.988 7.049 -3.506 1.00 4.13 O ATOM 302 CB GLU A 21 -1.467 5.755 -1.723 1.00 72.53 C ATOM 303 CG GLU A 21 -0.370 4.702 -1.542 1.00 13.32 C ATOM 304 CD GLU A 21 -0.266 4.265 -0.079 1.00 13.43 C ATOM 305 OE1 GLU A 21 0.072 5.083 0.790 1.00 44.33 O ATOM 306 OE2 GLU A 21 -0.552 3.027 0.141 1.00 33.12 O ATOM 0 H GLU A 21 -0.760 7.419 -3.430 1.00 53.45 H new ATOM 0 HA GLU A 21 -1.782 4.774 -3.588 1.00 60.45 H new ATOM 0 HB2 GLU A 21 -1.073 6.742 -1.480 1.00 72.53 H new ATOM 0 HB3 GLU A 21 -2.283 5.558 -1.028 1.00 72.53 H new ATOM 0 HG2 GLU A 21 -0.584 3.837 -2.169 1.00 13.32 H new ATOM 0 HG3 GLU A 21 0.586 5.107 -1.873 1.00 13.32 H new ATOM 313 N GLY A 22 -4.232 4.904 -2.834 1.00 42.14 N ATOM 314 CA GLY A 22 -5.683 4.959 -2.812 1.00 14.40 C ATOM 315 C GLY A 22 -6.252 4.029 -1.739 1.00 3.33 C ATOM 316 O GLY A 22 -5.499 3.397 -0.999 1.00 21.01 O ATOM 0 H GLY A 22 -3.835 4.003 -2.566 1.00 42.14 H new ATOM 0 HA2 GLY A 22 -6.009 5.982 -2.621 1.00 14.40 H new ATOM 0 HA3 GLY A 22 -6.076 4.676 -3.789 1.00 14.40 H new ATOM 320 N GLY A 23 -7.574 3.975 -1.688 1.00 33.12 N ATOM 321 CA GLY A 23 -8.252 3.132 -0.716 1.00 62.12 C ATOM 322 C GLY A 23 -8.784 1.856 -1.374 1.00 5.43 C ATOM 323 O GLY A 23 -9.908 1.438 -1.105 1.00 52.32 O ATOM 0 H GLY A 23 -8.195 4.501 -2.303 1.00 33.12 H new ATOM 0 HA2 GLY A 23 -7.563 2.871 0.088 1.00 62.12 H new ATOM 0 HA3 GLY A 23 -9.076 3.683 -0.263 1.00 62.12 H new ATOM 327 N GLY A 24 -7.948 1.274 -2.222 1.00 33.55 N ATOM 328 CA GLY A 24 -8.320 0.055 -2.919 1.00 71.53 C ATOM 329 C GLY A 24 -7.081 -0.764 -3.290 1.00 33.44 C ATOM 330 O GLY A 24 -5.955 -0.291 -3.149 1.00 53.33 O ATOM 0 H GLY A 24 -7.015 1.624 -2.442 1.00 33.55 H new ATOM 0 HA2 GLY A 24 -8.980 -0.542 -2.289 1.00 71.53 H new ATOM 0 HA3 GLY A 24 -8.880 0.304 -3.821 1.00 71.53 H new ATOM 334 N THR A 25 -7.333 -1.979 -3.755 1.00 62.22 N ATOM 335 CA THR A 25 -6.252 -2.868 -4.147 1.00 33.14 C ATOM 336 C THR A 25 -6.252 -3.072 -5.663 1.00 11.24 C ATOM 337 O THR A 25 -7.312 -3.168 -6.281 1.00 24.43 O ATOM 338 CB THR A 25 -6.403 -4.171 -3.359 1.00 61.40 C ATOM 339 OG1 THR A 25 -5.847 -3.871 -2.081 1.00 54.41 O ATOM 340 CG2 THR A 25 -5.510 -5.289 -3.899 1.00 72.31 C ATOM 0 H THR A 25 -8.269 -2.368 -3.869 1.00 62.22 H new ATOM 0 HA THR A 25 -5.280 -2.437 -3.909 1.00 33.14 H new ATOM 0 HB THR A 25 -7.444 -4.492 -3.387 1.00 61.40 H new ATOM 0 HG1 THR A 25 -5.906 -4.662 -1.505 1.00 54.41 H new ATOM 0 HG21 THR A 25 -5.656 -6.191 -3.304 1.00 72.31 H new ATOM 0 HG22 THR A 25 -5.771 -5.493 -4.938 1.00 72.31 H new ATOM 0 HG23 THR A 25 -4.466 -4.981 -3.841 1.00 72.31 H new ATOM 348 N LEU A 26 -5.051 -3.131 -6.219 1.00 72.22 N ATOM 349 CA LEU A 26 -4.899 -3.321 -7.652 1.00 22.32 C ATOM 350 C LEU A 26 -5.111 -4.798 -7.991 1.00 71.21 C ATOM 351 O LEU A 26 -4.435 -5.668 -7.444 1.00 54.13 O ATOM 352 CB LEU A 26 -3.554 -2.769 -8.126 1.00 65.23 C ATOM 353 CG LEU A 26 -3.104 -1.455 -7.484 1.00 21.05 C ATOM 354 CD1 LEU A 26 -1.580 -1.321 -7.517 1.00 42.02 C ATOM 355 CD2 LEU A 26 -3.799 -0.259 -8.139 1.00 62.51 C ATOM 0 H LEU A 26 -4.174 -3.051 -5.704 1.00 72.22 H new ATOM 0 HA LEU A 26 -5.658 -2.756 -8.194 1.00 22.32 H new ATOM 0 HB2 LEU A 26 -2.789 -3.522 -7.939 1.00 65.23 H new ATOM 0 HB3 LEU A 26 -3.603 -2.625 -9.205 1.00 65.23 H new ATOM 0 HG LEU A 26 -3.403 -1.467 -6.436 1.00 21.05 H new ATOM 0 HD11 LEU A 26 -1.288 -0.378 -7.054 1.00 42.02 H new ATOM 0 HD12 LEU A 26 -1.130 -2.149 -6.969 1.00 42.02 H new ATOM 0 HD13 LEU A 26 -1.235 -1.340 -8.551 1.00 42.02 H new ATOM 0 HD21 LEU A 26 -3.462 0.662 -7.664 1.00 62.51 H new ATOM 0 HD22 LEU A 26 -3.553 -0.232 -9.200 1.00 62.51 H new ATOM 0 HD23 LEU A 26 -4.878 -0.355 -8.019 1.00 62.51 H new ATOM 367 N VAL A 27 -6.053 -5.036 -8.893 1.00 15.14 N ATOM 368 CA VAL A 27 -6.363 -6.392 -9.311 1.00 31.02 C ATOM 369 C VAL A 27 -6.027 -6.553 -10.796 1.00 4.23 C ATOM 370 O VAL A 27 -6.146 -5.603 -11.569 1.00 33.11 O ATOM 371 CB VAL A 27 -7.823 -6.717 -8.991 1.00 71.44 C ATOM 372 CG1 VAL A 27 -8.314 -7.907 -9.819 1.00 50.21 C ATOM 373 CG2 VAL A 27 -8.012 -6.977 -7.495 1.00 43.41 C ATOM 0 H VAL A 27 -6.611 -4.312 -9.345 1.00 15.14 H new ATOM 0 HA VAL A 27 -5.755 -7.110 -8.760 1.00 31.02 H new ATOM 0 HB VAL A 27 -8.425 -5.849 -9.260 1.00 71.44 H new ATOM 0 HG11 VAL A 27 -9.355 -8.117 -9.572 1.00 50.21 H new ATOM 0 HG12 VAL A 27 -8.233 -7.670 -10.880 1.00 50.21 H new ATOM 0 HG13 VAL A 27 -7.704 -8.782 -9.595 1.00 50.21 H new ATOM 0 HG21 VAL A 27 -9.059 -7.206 -7.295 1.00 43.41 H new ATOM 0 HG22 VAL A 27 -7.392 -7.820 -7.191 1.00 43.41 H new ATOM 0 HG23 VAL A 27 -7.720 -6.091 -6.932 1.00 43.41 H new ATOM 383 N CYS A 28 -5.612 -7.760 -11.148 1.00 20.42 N ATOM 384 CA CYS A 28 -5.258 -8.058 -12.525 1.00 44.22 C ATOM 385 C CYS A 28 -5.444 -9.559 -12.757 1.00 3.14 C ATOM 386 O CYS A 28 -4.954 -10.375 -11.977 1.00 4.10 O ATOM 387 CB CYS A 28 -3.835 -7.601 -12.854 1.00 52.52 C ATOM 388 SG CYS A 28 -3.440 -7.547 -14.640 1.00 24.32 S ATOM 0 H CYS A 28 -5.513 -8.544 -10.503 1.00 20.42 H new ATOM 0 HA CYS A 28 -5.912 -7.505 -13.199 1.00 44.22 H new ATOM 0 HB2 CYS A 28 -3.681 -6.608 -12.432 1.00 52.52 H new ATOM 0 HB3 CYS A 28 -3.130 -8.270 -12.360 1.00 52.52 H new ATOM 0 HG CYS A 28 -2.214 -7.146 -14.801 1.00 24.32 H new ATOM 393 N CYS A 29 -6.150 -9.876 -13.831 1.00 75.20 N ATOM 394 CA CYS A 29 -6.407 -11.265 -14.174 1.00 31.12 C ATOM 395 C CYS A 29 -7.125 -11.927 -12.996 1.00 52.44 C ATOM 396 O CYS A 29 -6.815 -13.059 -12.632 1.00 3.11 O ATOM 397 CB CYS A 29 -5.118 -12.003 -14.542 1.00 71.15 C ATOM 398 SG CYS A 29 -4.183 -11.268 -15.933 1.00 50.50 S ATOM 0 H CYS A 29 -6.552 -9.196 -14.476 1.00 75.20 H new ATOM 0 HA CYS A 29 -7.042 -11.312 -15.058 1.00 31.12 H new ATOM 0 HB2 CYS A 29 -4.472 -12.035 -13.665 1.00 71.15 H new ATOM 0 HB3 CYS A 29 -5.366 -13.034 -14.794 1.00 71.15 H new ATOM 0 HG CYS A 29 -3.059 -10.785 -15.493 1.00 50.50 H new ATOM 403 N GLY A 30 -8.073 -11.191 -12.434 1.00 40.42 N ATOM 404 CA GLY A 30 -8.840 -11.692 -11.306 1.00 3.53 C ATOM 405 C GLY A 30 -7.919 -12.077 -10.146 1.00 72.11 C ATOM 406 O GLY A 30 -8.235 -12.977 -9.370 1.00 11.20 O ATOM 0 H GLY A 30 -8.327 -10.251 -12.739 1.00 40.42 H new ATOM 0 HA2 GLY A 30 -9.548 -10.932 -10.976 1.00 3.53 H new ATOM 0 HA3 GLY A 30 -9.424 -12.559 -11.615 1.00 3.53 H new ATOM 410 N GLU A 31 -6.797 -11.376 -10.065 1.00 51.14 N ATOM 411 CA GLU A 31 -5.828 -11.633 -9.013 1.00 34.52 C ATOM 412 C GLU A 31 -5.405 -10.322 -8.349 1.00 11.34 C ATOM 413 O GLU A 31 -5.504 -9.255 -8.953 1.00 71.20 O ATOM 414 CB GLU A 31 -4.614 -12.388 -9.559 1.00 15.44 C ATOM 415 CG GLU A 31 -3.504 -12.474 -8.509 1.00 52.20 C ATOM 416 CD GLU A 31 -2.239 -13.098 -9.099 1.00 10.23 C ATOM 417 OE1 GLU A 31 -1.745 -12.634 -10.138 1.00 23.55 O ATOM 418 OE2 GLU A 31 -1.766 -14.101 -8.438 1.00 51.23 O ATOM 0 H GLU A 31 -6.538 -10.630 -10.711 1.00 51.14 H new ATOM 0 HA GLU A 31 -6.298 -12.264 -8.259 1.00 34.52 H new ATOM 0 HB2 GLU A 31 -4.912 -13.392 -9.862 1.00 15.44 H new ATOM 0 HB3 GLU A 31 -4.239 -11.884 -10.450 1.00 15.44 H new ATOM 0 HG2 GLU A 31 -3.279 -11.477 -8.130 1.00 52.20 H new ATOM 0 HG3 GLU A 31 -3.846 -13.068 -7.661 1.00 52.20 H new ATOM 425 N ASP A 32 -4.943 -10.443 -7.113 1.00 72.42 N ATOM 426 CA ASP A 32 -4.505 -9.281 -6.360 1.00 23.44 C ATOM 427 C ASP A 32 -3.046 -8.976 -6.704 1.00 55.14 C ATOM 428 O ASP A 32 -2.133 -9.607 -6.174 1.00 34.10 O ATOM 429 CB ASP A 32 -4.591 -9.536 -4.853 1.00 30.40 C ATOM 430 CG ASP A 32 -5.936 -10.077 -4.365 1.00 54.01 C ATOM 431 OD1 ASP A 32 -6.960 -9.358 -4.680 1.00 11.30 O ATOM 432 OD2 ASP A 32 -6.003 -11.131 -3.717 1.00 14.03 O ATOM 0 H ASP A 32 -4.863 -11.329 -6.614 1.00 72.42 H new ATOM 0 HA ASP A 32 -5.154 -8.445 -6.622 1.00 23.44 H new ATOM 0 HB2 ASP A 32 -3.809 -10.243 -4.574 1.00 30.40 H new ATOM 0 HB3 ASP A 32 -4.380 -8.604 -4.329 1.00 30.40 H new ATOM 437 N MET A 33 -2.871 -8.008 -7.592 1.00 11.25 N ATOM 438 CA MET A 33 -1.538 -7.610 -8.013 1.00 72.42 C ATOM 439 C MET A 33 -0.549 -7.686 -6.849 1.00 11.23 C ATOM 440 O MET A 33 -0.827 -7.184 -5.760 1.00 72.51 O ATOM 441 CB MET A 33 -1.580 -6.182 -8.557 1.00 40.43 C ATOM 442 CG MET A 33 -1.848 -6.175 -10.064 1.00 32.43 C ATOM 443 SD MET A 33 -2.991 -4.868 -10.475 1.00 60.03 S ATOM 444 CE MET A 33 -1.843 -3.606 -11.001 1.00 21.33 C ATOM 0 H MET A 33 -3.630 -7.488 -8.032 1.00 11.25 H new ATOM 0 HA MET A 33 -1.204 -8.295 -8.792 1.00 72.42 H new ATOM 0 HB2 MET A 33 -2.358 -5.616 -8.043 1.00 40.43 H new ATOM 0 HB3 MET A 33 -0.633 -5.683 -8.350 1.00 40.43 H new ATOM 0 HG2 MET A 33 -0.913 -6.036 -10.607 1.00 32.43 H new ATOM 0 HG3 MET A 33 -2.256 -7.137 -10.373 1.00 32.43 H new ATOM 0 HE1 MET A 33 -2.381 -2.675 -11.176 1.00 21.33 H new ATOM 0 HE2 MET A 33 -1.092 -3.451 -10.226 1.00 21.33 H new ATOM 0 HE3 MET A 33 -1.353 -3.921 -11.923 1.00 21.33 H new ATOM 454 N VAL A 34 0.585 -8.316 -7.117 1.00 42.34 N ATOM 455 CA VAL A 34 1.617 -8.462 -6.105 1.00 21.00 C ATOM 456 C VAL A 34 2.538 -7.241 -6.140 1.00 11.32 C ATOM 457 O VAL A 34 2.546 -6.493 -7.117 1.00 61.33 O ATOM 458 CB VAL A 34 2.365 -9.782 -6.308 1.00 44.43 C ATOM 459 CG1 VAL A 34 3.189 -10.141 -5.070 1.00 32.34 C ATOM 460 CG2 VAL A 34 1.399 -10.910 -6.671 1.00 14.10 C ATOM 0 H VAL A 34 0.812 -8.731 -8.021 1.00 42.34 H new ATOM 0 HA VAL A 34 1.173 -8.504 -5.110 1.00 21.00 H new ATOM 0 HB VAL A 34 3.054 -9.652 -7.142 1.00 44.43 H new ATOM 0 HG11 VAL A 34 3.710 -11.083 -5.241 1.00 32.34 H new ATOM 0 HG12 VAL A 34 3.917 -9.353 -4.876 1.00 32.34 H new ATOM 0 HG13 VAL A 34 2.528 -10.243 -4.210 1.00 32.34 H new ATOM 0 HG21 VAL A 34 1.957 -11.836 -6.810 1.00 14.10 H new ATOM 0 HG22 VAL A 34 0.673 -11.040 -5.868 1.00 14.10 H new ATOM 0 HG23 VAL A 34 0.877 -10.659 -7.595 1.00 14.10 H new ATOM 470 N LYS A 35 3.291 -7.076 -5.063 1.00 13.53 N ATOM 471 CA LYS A 35 4.213 -5.958 -4.958 1.00 14.41 C ATOM 472 C LYS A 35 5.649 -6.478 -5.039 1.00 4.10 C ATOM 473 O LYS A 35 5.961 -7.540 -4.502 1.00 33.34 O ATOM 474 CB LYS A 35 3.924 -5.142 -3.696 1.00 24.42 C ATOM 475 CG LYS A 35 4.773 -5.633 -2.520 1.00 52.24 C ATOM 476 CD LYS A 35 6.042 -4.790 -2.372 1.00 43.00 C ATOM 477 CE LYS A 35 5.756 -3.500 -1.602 1.00 42.50 C ATOM 478 NZ LYS A 35 6.690 -3.357 -0.464 1.00 5.35 N ATOM 0 H LYS A 35 3.282 -7.698 -4.255 1.00 13.53 H new ATOM 0 HA LYS A 35 4.075 -5.270 -5.792 1.00 14.41 H new ATOM 0 HB2 LYS A 35 4.131 -4.089 -3.884 1.00 24.42 H new ATOM 0 HB3 LYS A 35 2.867 -5.219 -3.443 1.00 24.42 H new ATOM 0 HG2 LYS A 35 4.190 -5.584 -1.600 1.00 52.24 H new ATOM 0 HG3 LYS A 35 5.042 -6.678 -2.672 1.00 52.24 H new ATOM 0 HD2 LYS A 35 6.807 -5.366 -1.852 1.00 43.00 H new ATOM 0 HD3 LYS A 35 6.440 -4.549 -3.358 1.00 43.00 H new ATOM 0 HE2 LYS A 35 5.852 -2.643 -2.269 1.00 42.50 H new ATOM 0 HE3 LYS A 35 4.729 -3.507 -1.238 1.00 42.50 H new ATOM 0 HZ1 LYS A 35 6.482 -2.476 0.048 1.00 5.35 H new ATOM 0 HZ2 LYS A 35 6.579 -4.166 0.180 1.00 5.35 H new ATOM 0 HZ3 LYS A 35 7.667 -3.328 -0.818 1.00 5.35 H new ATOM 491 N GLN A 36 6.486 -5.706 -5.716 1.00 63.32 N ATOM 492 CA GLN A 36 7.882 -6.076 -5.875 1.00 63.12 C ATOM 493 C GLN A 36 8.695 -5.619 -4.661 1.00 53.54 C ATOM 494 O GLN A 36 8.695 -4.437 -4.319 1.00 63.15 O ATOM 495 CB GLN A 36 8.459 -5.498 -7.169 1.00 55.52 C ATOM 496 CG GLN A 36 7.433 -5.560 -8.302 1.00 40.42 C ATOM 497 CD GLN A 36 7.368 -6.965 -8.907 1.00 41.41 C ATOM 498 OE1 GLN A 36 8.288 -7.430 -9.559 1.00 60.34 O ATOM 499 NE2 GLN A 36 6.235 -7.610 -8.654 1.00 33.43 N ATOM 0 H GLN A 36 6.224 -4.826 -6.161 1.00 63.32 H new ATOM 0 HA GLN A 36 7.943 -7.162 -5.941 1.00 63.12 H new ATOM 0 HB2 GLN A 36 8.764 -4.464 -7.006 1.00 55.52 H new ATOM 0 HB3 GLN A 36 9.353 -6.053 -7.452 1.00 55.52 H new ATOM 0 HG2 GLN A 36 6.451 -5.277 -7.924 1.00 40.42 H new ATOM 0 HG3 GLN A 36 7.696 -4.839 -9.076 1.00 40.42 H new ATOM 0 HE21 GLN A 36 5.505 -7.161 -8.101 1.00 33.43 H new ATOM 0 HE22 GLN A 36 6.095 -8.554 -9.013 1.00 33.43 H new ATOM 548 N GLY B 4 4.591 3.436 -20.552 1.00 52.13 N ATOM 549 CA GLY B 4 4.675 4.861 -20.281 1.00 70.10 C ATOM 550 C GLY B 4 3.282 5.470 -20.107 1.00 74.24 C ATOM 551 O GLY B 4 3.138 6.689 -20.035 1.00 15.22 O ATOM 0 HA2 GLY B 4 5.264 5.029 -19.380 1.00 70.10 H new ATOM 0 HA3 GLY B 4 5.194 5.360 -21.099 1.00 70.10 H new ATOM 555 N ASP B 5 2.291 4.592 -20.046 1.00 11.15 N ATOM 556 CA ASP B 5 0.915 5.027 -19.882 1.00 34.51 C ATOM 557 C ASP B 5 0.588 5.123 -18.391 1.00 24.43 C ATOM 558 O ASP B 5 1.122 4.360 -17.585 1.00 53.53 O ATOM 559 CB ASP B 5 -0.058 4.029 -20.516 1.00 42.41 C ATOM 560 CG ASP B 5 -0.232 4.170 -22.029 1.00 75.44 C ATOM 561 OD1 ASP B 5 0.804 4.611 -22.659 1.00 55.01 O ATOM 562 OD2 ASP B 5 -1.303 3.872 -22.579 1.00 2.42 O ATOM 0 H ASP B 5 2.414 3.581 -20.107 1.00 11.15 H new ATOM 0 HA ASP B 5 0.808 5.996 -20.370 1.00 34.51 H new ATOM 0 HB2 ASP B 5 0.287 3.019 -20.298 1.00 42.41 H new ATOM 0 HB3 ASP B 5 -1.032 4.142 -20.041 1.00 42.41 H new ATOM 567 N VAL B 6 -0.286 6.064 -18.068 1.00 14.43 N ATOM 568 CA VAL B 6 -0.689 6.269 -16.686 1.00 54.14 C ATOM 569 C VAL B 6 -2.189 5.997 -16.553 1.00 2.12 C ATOM 570 O VAL B 6 -2.973 6.378 -17.421 1.00 30.01 O ATOM 571 CB VAL B 6 -0.294 7.675 -16.229 1.00 21.42 C ATOM 572 CG1 VAL B 6 -1.245 8.186 -15.147 1.00 13.31 C ATOM 573 CG2 VAL B 6 1.157 7.704 -15.743 1.00 21.10 C ATOM 0 H VAL B 6 -0.727 6.693 -18.739 1.00 14.43 H new ATOM 0 HA VAL B 6 -0.171 5.571 -16.029 1.00 54.14 H new ATOM 0 HB VAL B 6 -0.374 8.343 -17.087 1.00 21.42 H new ATOM 0 HG11 VAL B 6 -0.942 9.187 -14.840 1.00 13.31 H new ATOM 0 HG12 VAL B 6 -2.261 8.219 -15.541 1.00 13.31 H new ATOM 0 HG13 VAL B 6 -1.211 7.517 -14.287 1.00 13.31 H new ATOM 0 HG21 VAL B 6 1.414 8.714 -15.424 1.00 21.10 H new ATOM 0 HG22 VAL B 6 1.274 7.018 -14.904 1.00 21.10 H new ATOM 0 HG23 VAL B 6 1.819 7.401 -16.554 1.00 21.10 H new ATOM 583 N TYR B 7 -2.543 5.340 -15.458 1.00 11.35 N ATOM 584 CA TYR B 7 -3.935 5.013 -15.199 1.00 54.51 C ATOM 585 C TYR B 7 -4.342 5.430 -13.784 1.00 22.11 C ATOM 586 O TYR B 7 -3.675 5.075 -12.813 1.00 10.35 O ATOM 587 CB TYR B 7 -4.040 3.492 -15.320 1.00 22.21 C ATOM 588 CG TYR B 7 -4.409 3.002 -16.721 1.00 41.55 C ATOM 589 CD1 TYR B 7 -3.551 3.229 -17.780 1.00 11.43 C ATOM 590 CD2 TYR B 7 -5.600 2.335 -16.929 1.00 45.11 C ATOM 591 CE1 TYR B 7 -3.899 2.769 -19.099 1.00 60.31 C ATOM 592 CE2 TYR B 7 -5.946 1.875 -18.249 1.00 15.41 C ATOM 593 CZ TYR B 7 -5.080 2.115 -19.269 1.00 5.33 C ATOM 594 OH TYR B 7 -5.407 1.680 -20.515 1.00 53.34 O ATOM 0 H TYR B 7 -1.890 5.025 -14.740 1.00 11.35 H new ATOM 0 HA TYR B 7 -4.589 5.534 -15.899 1.00 54.51 H new ATOM 0 HB2 TYR B 7 -3.087 3.048 -15.031 1.00 22.21 H new ATOM 0 HB3 TYR B 7 -4.787 3.132 -14.612 1.00 22.21 H new ATOM 0 HD1 TYR B 7 -2.620 3.751 -17.618 1.00 11.43 H new ATOM 0 HD2 TYR B 7 -6.272 2.158 -16.102 1.00 45.11 H new ATOM 0 HE1 TYR B 7 -3.237 2.939 -19.935 1.00 60.31 H new ATOM 0 HE2 TYR B 7 -6.874 1.351 -18.425 1.00 15.41 H new ATOM 0 HH TYR B 7 -6.277 1.230 -20.486 1.00 53.34 H new ATOM 604 N LYS B 8 -5.435 6.176 -13.713 1.00 22.34 N ATOM 605 CA LYS B 8 -5.939 6.644 -12.433 1.00 2.01 C ATOM 606 C LYS B 8 -7.391 6.192 -12.265 1.00 44.24 C ATOM 607 O LYS B 8 -8.060 5.868 -13.244 1.00 31.50 O ATOM 608 CB LYS B 8 -5.746 8.156 -12.302 1.00 4.14 C ATOM 609 CG LYS B 8 -6.919 8.795 -11.555 1.00 44.40 C ATOM 610 CD LYS B 8 -6.696 10.298 -11.370 1.00 51.14 C ATOM 611 CE LYS B 8 -7.671 10.874 -10.341 1.00 12.04 C ATOM 612 NZ LYS B 8 -8.422 12.011 -10.918 1.00 32.14 N ATOM 0 H LYS B 8 -5.985 6.468 -14.521 1.00 22.34 H new ATOM 0 HA LYS B 8 -5.371 6.201 -11.615 1.00 2.01 H new ATOM 0 HB2 LYS B 8 -4.816 8.363 -11.772 1.00 4.14 H new ATOM 0 HB3 LYS B 8 -5.654 8.602 -13.292 1.00 4.14 H new ATOM 0 HG2 LYS B 8 -7.843 8.626 -12.108 1.00 44.40 H new ATOM 0 HG3 LYS B 8 -7.038 8.319 -10.582 1.00 44.40 H new ATOM 0 HD2 LYS B 8 -5.671 10.480 -11.047 1.00 51.14 H new ATOM 0 HD3 LYS B 8 -6.825 10.809 -12.324 1.00 51.14 H new ATOM 0 HE2 LYS B 8 -8.366 10.099 -10.016 1.00 12.04 H new ATOM 0 HE3 LYS B 8 -7.124 11.203 -9.457 1.00 12.04 H new ATOM 0 HZ1 LYS B 8 -9.079 12.390 -10.206 1.00 32.14 H new ATOM 0 HZ2 LYS B 8 -7.756 12.756 -11.206 1.00 32.14 H new ATOM 0 HZ3 LYS B 8 -8.959 11.687 -11.747 1.00 32.14 H new ATOM 625 N CYS B 9 -7.835 6.187 -11.016 1.00 64.22 N ATOM 626 CA CYS B 9 -9.195 5.780 -10.708 1.00 73.01 C ATOM 627 C CYS B 9 -10.026 7.038 -10.452 1.00 13.52 C ATOM 628 O CYS B 9 -9.479 8.132 -10.319 1.00 44.22 O ATOM 629 CB CYS B 9 -9.242 4.815 -9.522 1.00 64.32 C ATOM 630 SG CYS B 9 -10.868 4.018 -9.243 1.00 64.22 S ATOM 0 H CYS B 9 -7.277 6.458 -10.206 1.00 64.22 H new ATOM 0 HA CYS B 9 -9.614 5.234 -11.553 1.00 73.01 H new ATOM 0 HB2 CYS B 9 -8.494 4.037 -9.675 1.00 64.32 H new ATOM 0 HB3 CYS B 9 -8.959 5.357 -8.619 1.00 64.32 H new ATOM 0 HG CYS B 9 -10.715 2.728 -9.184 1.00 64.22 H new ATOM 635 N GLU B 10 -11.335 6.843 -10.391 1.00 21.25 N ATOM 636 CA GLU B 10 -12.247 7.949 -10.153 1.00 73.22 C ATOM 637 C GLU B 10 -12.824 7.866 -8.738 1.00 62.23 C ATOM 638 O GLU B 10 -13.346 8.852 -8.219 1.00 22.10 O ATOM 639 CB GLU B 10 -13.363 7.973 -11.200 1.00 32.04 C ATOM 640 CG GLU B 10 -12.794 8.185 -12.604 1.00 31.44 C ATOM 641 CD GLU B 10 -12.230 9.598 -12.759 1.00 5.00 C ATOM 642 OE1 GLU B 10 -11.118 9.813 -12.141 1.00 21.23 O ATOM 643 OE2 GLU B 10 -12.838 10.437 -13.440 1.00 2.14 O ATOM 0 H GLU B 10 -11.786 5.935 -10.502 1.00 21.25 H new ATOM 0 HA GLU B 10 -11.689 8.881 -10.242 1.00 73.22 H new ATOM 0 HB2 GLU B 10 -13.918 7.035 -11.167 1.00 32.04 H new ATOM 0 HB3 GLU B 10 -14.069 8.770 -10.966 1.00 32.04 H new ATOM 0 HG2 GLU B 10 -12.009 7.453 -12.797 1.00 31.44 H new ATOM 0 HG3 GLU B 10 -13.575 8.018 -13.346 1.00 31.44 H new ATOM 650 N LEU B 11 -12.710 6.682 -8.155 1.00 50.33 N ATOM 651 CA LEU B 11 -13.214 6.458 -6.811 1.00 14.04 C ATOM 652 C LEU B 11 -12.061 6.578 -5.812 1.00 61.03 C ATOM 653 O LEU B 11 -11.938 7.586 -5.118 1.00 52.23 O ATOM 654 CB LEU B 11 -13.958 5.124 -6.732 1.00 73.13 C ATOM 655 CG LEU B 11 -14.686 4.686 -8.005 1.00 43.12 C ATOM 656 CD1 LEU B 11 -15.317 3.304 -7.828 1.00 53.33 C ATOM 657 CD2 LEU B 11 -15.712 5.735 -8.439 1.00 34.41 C ATOM 0 H LEU B 11 -12.276 5.867 -8.589 1.00 50.33 H new ATOM 0 HA LEU B 11 -13.946 7.221 -6.548 1.00 14.04 H new ATOM 0 HB2 LEU B 11 -13.243 4.347 -6.460 1.00 73.13 H new ATOM 0 HB3 LEU B 11 -14.686 5.184 -5.923 1.00 73.13 H new ATOM 0 HG LEU B 11 -13.952 4.604 -8.807 1.00 43.12 H new ATOM 0 HD11 LEU B 11 -15.828 3.017 -8.747 1.00 53.33 H new ATOM 0 HD12 LEU B 11 -14.539 2.575 -7.602 1.00 53.33 H new ATOM 0 HD13 LEU B 11 -16.035 3.334 -7.008 1.00 53.33 H new ATOM 0 HD21 LEU B 11 -16.215 5.399 -9.346 1.00 34.41 H new ATOM 0 HD22 LEU B 11 -16.447 5.874 -7.647 1.00 34.41 H new ATOM 0 HD23 LEU B 11 -15.206 6.680 -8.634 1.00 34.41 H new ATOM 669 N CYS B 12 -11.245 5.536 -5.772 1.00 3.25 N ATOM 670 CA CYS B 12 -10.106 5.512 -4.869 1.00 42.24 C ATOM 671 C CYS B 12 -9.160 6.649 -5.260 1.00 1.12 C ATOM 672 O CYS B 12 -8.370 7.113 -4.440 1.00 3.25 O ATOM 673 CB CYS B 12 -9.402 4.153 -4.884 1.00 45.33 C ATOM 674 SG CYS B 12 -8.879 3.577 -6.541 1.00 5.30 S ATOM 0 H CYS B 12 -11.349 4.702 -6.350 1.00 3.25 H new ATOM 0 HA CYS B 12 -10.447 5.660 -3.844 1.00 42.24 H new ATOM 0 HB2 CYS B 12 -8.524 4.207 -4.240 1.00 45.33 H new ATOM 0 HB3 CYS B 12 -10.070 3.409 -4.450 1.00 45.33 H new ATOM 0 HG CYS B 12 -9.874 3.682 -7.371 1.00 5.30 H new ATOM 679 N GLY B 13 -9.272 7.066 -6.512 1.00 53.22 N ATOM 680 CA GLY B 13 -8.437 8.140 -7.022 1.00 4.52 C ATOM 681 C GLY B 13 -6.962 7.733 -7.025 1.00 54.44 C ATOM 682 O GLY B 13 -6.079 8.583 -6.912 1.00 31.24 O ATOM 0 H GLY B 13 -9.929 6.679 -7.189 1.00 53.22 H new ATOM 0 HA2 GLY B 13 -8.749 8.399 -8.034 1.00 4.52 H new ATOM 0 HA3 GLY B 13 -8.571 9.032 -6.410 1.00 4.52 H new ATOM 686 N GLN B 14 -6.740 6.435 -7.158 1.00 73.33 N ATOM 687 CA GLN B 14 -5.387 5.904 -7.178 1.00 53.31 C ATOM 688 C GLN B 14 -4.783 6.046 -8.577 1.00 43.21 C ATOM 689 O GLN B 14 -5.457 5.801 -9.577 1.00 12.14 O ATOM 690 CB GLN B 14 -5.363 4.446 -6.716 1.00 5.31 C ATOM 691 CG GLN B 14 -3.991 3.814 -6.966 1.00 74.13 C ATOM 692 CD GLN B 14 -3.526 3.014 -5.748 1.00 53.41 C ATOM 693 OE1 GLN B 14 -2.571 3.363 -5.073 1.00 34.53 O ATOM 694 NE2 GLN B 14 -4.251 1.926 -5.506 1.00 44.30 N ATOM 0 H GLN B 14 -7.474 5.734 -7.253 1.00 73.33 H new ATOM 0 HA GLN B 14 -4.780 6.481 -6.480 1.00 53.31 H new ATOM 0 HB2 GLN B 14 -5.604 4.393 -5.654 1.00 5.31 H new ATOM 0 HB3 GLN B 14 -6.130 3.880 -7.245 1.00 5.31 H new ATOM 0 HG2 GLN B 14 -4.041 3.161 -7.837 1.00 74.13 H new ATOM 0 HG3 GLN B 14 -3.264 4.593 -7.193 1.00 74.13 H new ATOM 0 HE21 GLN B 14 -5.038 1.692 -6.112 1.00 44.30 H new ATOM 0 HE22 GLN B 14 -4.020 1.325 -4.715 1.00 44.30 H new ATOM 703 N VAL B 15 -3.518 6.440 -8.603 1.00 33.01 N ATOM 704 CA VAL B 15 -2.815 6.617 -9.863 1.00 34.12 C ATOM 705 C VAL B 15 -1.643 5.636 -9.930 1.00 54.13 C ATOM 706 O VAL B 15 -0.902 5.482 -8.960 1.00 62.33 O ATOM 707 CB VAL B 15 -2.384 8.077 -10.020 1.00 23.34 C ATOM 708 CG1 VAL B 15 -1.787 8.325 -11.407 1.00 1.34 C ATOM 709 CG2 VAL B 15 -3.550 9.027 -9.746 1.00 74.51 C ATOM 0 H VAL B 15 -2.962 6.642 -7.772 1.00 33.01 H new ATOM 0 HA VAL B 15 -3.473 6.394 -10.703 1.00 34.12 H new ATOM 0 HB VAL B 15 -1.609 8.279 -9.280 1.00 23.34 H new ATOM 0 HG11 VAL B 15 -1.489 9.370 -11.493 1.00 1.34 H new ATOM 0 HG12 VAL B 15 -0.915 7.686 -11.547 1.00 1.34 H new ATOM 0 HG13 VAL B 15 -2.531 8.096 -12.170 1.00 1.34 H new ATOM 0 HG21 VAL B 15 -3.215 10.058 -9.865 1.00 74.51 H new ATOM 0 HG22 VAL B 15 -4.357 8.824 -10.450 1.00 74.51 H new ATOM 0 HG23 VAL B 15 -3.910 8.877 -8.728 1.00 74.51 H new ATOM 719 N VAL B 16 -1.514 4.998 -11.084 1.00 65.12 N ATOM 720 CA VAL B 16 -0.444 4.036 -11.291 1.00 12.42 C ATOM 721 C VAL B 16 0.093 4.175 -12.716 1.00 50.31 C ATOM 722 O VAL B 16 -0.562 4.763 -13.576 1.00 22.31 O ATOM 723 CB VAL B 16 -0.943 2.624 -10.975 1.00 5.24 C ATOM 724 CG1 VAL B 16 -1.160 2.443 -9.471 1.00 15.52 C ATOM 725 CG2 VAL B 16 -2.218 2.306 -11.756 1.00 30.41 C ATOM 0 H VAL B 16 -2.132 5.128 -11.885 1.00 65.12 H new ATOM 0 HA VAL B 16 0.385 4.234 -10.611 1.00 12.42 H new ATOM 0 HB VAL B 16 -0.174 1.918 -11.289 1.00 5.24 H new ATOM 0 HG11 VAL B 16 -1.515 1.431 -9.274 1.00 15.52 H new ATOM 0 HG12 VAL B 16 -0.219 2.607 -8.945 1.00 15.52 H new ATOM 0 HG13 VAL B 16 -1.901 3.162 -9.121 1.00 15.52 H new ATOM 0 HG21 VAL B 16 -2.551 1.297 -11.513 1.00 30.41 H new ATOM 0 HG22 VAL B 16 -2.997 3.020 -11.488 1.00 30.41 H new ATOM 0 HG23 VAL B 16 -2.016 2.374 -12.825 1.00 30.41 H new ATOM 735 N LYS B 17 1.280 3.626 -12.923 1.00 44.14 N ATOM 736 CA LYS B 17 1.913 3.682 -14.230 1.00 63.01 C ATOM 737 C LYS B 17 1.922 2.282 -14.848 1.00 54.04 C ATOM 738 O LYS B 17 1.776 1.286 -14.141 1.00 33.14 O ATOM 739 CB LYS B 17 3.302 4.316 -14.126 1.00 40.04 C ATOM 740 CG LYS B 17 3.714 4.953 -15.455 1.00 44.21 C ATOM 741 CD LYS B 17 5.107 4.484 -15.879 1.00 65.42 C ATOM 742 CE LYS B 17 5.027 3.180 -16.676 1.00 31.13 C ATOM 743 NZ LYS B 17 6.157 3.083 -17.628 1.00 1.04 N ATOM 0 H LYS B 17 1.821 3.140 -12.208 1.00 44.14 H new ATOM 0 HA LYS B 17 1.343 4.324 -14.902 1.00 63.01 H new ATOM 0 HB2 LYS B 17 3.303 5.072 -13.340 1.00 40.04 H new ATOM 0 HB3 LYS B 17 4.031 3.558 -13.840 1.00 40.04 H new ATOM 0 HG2 LYS B 17 2.989 4.694 -16.227 1.00 44.21 H new ATOM 0 HG3 LYS B 17 3.705 6.039 -15.360 1.00 44.21 H new ATOM 0 HD2 LYS B 17 5.586 5.255 -16.483 1.00 65.42 H new ATOM 0 HD3 LYS B 17 5.730 4.338 -14.996 1.00 65.42 H new ATOM 0 HE2 LYS B 17 5.044 2.329 -15.995 1.00 31.13 H new ATOM 0 HE3 LYS B 17 4.082 3.136 -17.218 1.00 31.13 H new ATOM 0 HZ1 LYS B 17 5.858 2.549 -18.469 1.00 1.04 H new ATOM 0 HZ2 LYS B 17 6.454 4.038 -17.912 1.00 1.04 H new ATOM 0 HZ3 LYS B 17 6.954 2.594 -17.172 1.00 1.04 H new ATOM 756 N VAL B 18 2.093 2.251 -16.162 1.00 32.14 N ATOM 757 CA VAL B 18 2.122 0.990 -16.883 1.00 71.11 C ATOM 758 C VAL B 18 3.551 0.706 -17.348 1.00 41.41 C ATOM 759 O VAL B 18 3.919 1.037 -18.475 1.00 13.14 O ATOM 760 CB VAL B 18 1.114 1.022 -18.034 1.00 1.32 C ATOM 761 CG1 VAL B 18 1.368 -0.122 -19.017 1.00 54.44 C ATOM 762 CG2 VAL B 18 -0.321 0.984 -17.506 1.00 15.10 C ATOM 0 H VAL B 18 2.213 3.079 -16.746 1.00 32.14 H new ATOM 0 HA VAL B 18 1.824 0.170 -16.230 1.00 71.11 H new ATOM 0 HB VAL B 18 1.248 1.961 -18.572 1.00 1.32 H new ATOM 0 HG11 VAL B 18 0.638 -0.076 -19.825 1.00 54.44 H new ATOM 0 HG12 VAL B 18 2.373 -0.031 -19.430 1.00 54.44 H new ATOM 0 HG13 VAL B 18 1.275 -1.076 -18.497 1.00 54.44 H new ATOM 0 HG21 VAL B 18 -1.018 1.008 -18.344 1.00 15.10 H new ATOM 0 HG22 VAL B 18 -0.474 0.069 -16.933 1.00 15.10 H new ATOM 0 HG23 VAL B 18 -0.496 1.848 -16.864 1.00 15.10 H new ATOM 772 N LEU B 19 4.320 0.096 -16.458 1.00 1.45 N ATOM 773 CA LEU B 19 5.700 -0.236 -16.763 1.00 3.13 C ATOM 774 C LEU B 19 5.733 -1.322 -17.840 1.00 1.52 C ATOM 775 O LEU B 19 6.566 -1.279 -18.745 1.00 23.34 O ATOM 776 CB LEU B 19 6.456 -0.613 -15.487 1.00 15.35 C ATOM 777 CG LEU B 19 7.982 -0.564 -15.571 1.00 44.30 C ATOM 778 CD1 LEU B 19 8.559 0.388 -14.520 1.00 64.42 C ATOM 779 CD2 LEU B 19 8.584 -1.966 -15.465 1.00 71.13 C ATOM 0 H LEU B 19 4.012 -0.177 -15.525 1.00 1.45 H new ATOM 0 HA LEU B 19 6.219 0.632 -17.169 1.00 3.13 H new ATOM 0 HB2 LEU B 19 6.135 0.055 -14.688 1.00 15.35 H new ATOM 0 HB3 LEU B 19 6.160 -1.622 -15.198 1.00 15.35 H new ATOM 0 HG LEU B 19 8.257 -0.170 -16.549 1.00 44.30 H new ATOM 0 HD11 LEU B 19 9.646 0.404 -14.601 1.00 64.42 H new ATOM 0 HD12 LEU B 19 8.168 1.392 -14.685 1.00 64.42 H new ATOM 0 HD13 LEU B 19 8.275 0.047 -13.525 1.00 64.42 H new ATOM 0 HD21 LEU B 19 9.670 -1.901 -15.528 1.00 71.13 H new ATOM 0 HD22 LEU B 19 8.302 -2.412 -14.511 1.00 71.13 H new ATOM 0 HD23 LEU B 19 8.210 -2.585 -16.280 1.00 71.13 H new ATOM 791 N GLU B 20 4.817 -2.270 -17.708 1.00 12.24 N ATOM 792 CA GLU B 20 4.731 -3.365 -18.659 1.00 54.23 C ATOM 793 C GLU B 20 3.267 -3.723 -18.923 1.00 72.45 C ATOM 794 O GLU B 20 2.564 -4.184 -18.025 1.00 4.33 O ATOM 795 CB GLU B 20 5.513 -4.582 -18.166 1.00 22.23 C ATOM 796 CG GLU B 20 6.893 -4.651 -18.822 1.00 41.33 C ATOM 797 CD GLU B 20 7.793 -5.659 -18.103 1.00 41.52 C ATOM 798 OE1 GLU B 20 8.286 -5.374 -17.001 1.00 43.32 O ATOM 799 OE2 GLU B 20 7.974 -6.771 -18.728 1.00 75.44 O ATOM 0 H GLU B 20 4.128 -2.302 -16.957 1.00 12.24 H new ATOM 0 HA GLU B 20 5.181 -3.042 -19.598 1.00 54.23 H new ATOM 0 HB2 GLU B 20 5.624 -4.533 -17.083 1.00 22.23 H new ATOM 0 HB3 GLU B 20 4.955 -5.492 -18.388 1.00 22.23 H new ATOM 0 HG2 GLU B 20 6.788 -4.934 -19.869 1.00 41.33 H new ATOM 0 HG3 GLU B 20 7.358 -3.665 -18.804 1.00 41.33 H new ATOM 806 N GLU B 21 2.851 -3.499 -20.161 1.00 53.20 N ATOM 807 CA GLU B 21 1.483 -3.793 -20.555 1.00 34.53 C ATOM 808 C GLU B 21 1.043 -5.141 -19.980 1.00 13.55 C ATOM 809 O GLU B 21 1.876 -5.994 -19.681 1.00 44.13 O ATOM 810 CB GLU B 21 1.334 -3.772 -22.078 1.00 32.01 C ATOM 811 CG GLU B 21 2.129 -4.910 -22.722 1.00 22.10 C ATOM 812 CD GLU B 21 1.468 -5.372 -24.023 1.00 44.10 C ATOM 813 OE1 GLU B 21 1.081 -4.535 -24.852 1.00 32.41 O ATOM 814 OE2 GLU B 21 1.366 -6.650 -24.157 1.00 35.42 O ATOM 0 H GLU B 21 3.437 -3.118 -20.904 1.00 53.20 H new ATOM 0 HA GLU B 21 0.834 -3.017 -20.149 1.00 34.53 H new ATOM 0 HB2 GLU B 21 0.281 -3.862 -22.345 1.00 32.01 H new ATOM 0 HB3 GLU B 21 1.681 -2.815 -22.468 1.00 32.01 H new ATOM 0 HG2 GLU B 21 3.147 -4.578 -22.925 1.00 22.10 H new ATOM 0 HG3 GLU B 21 2.199 -5.748 -22.028 1.00 22.10 H new ATOM 821 N GLY B 22 -0.266 -5.290 -19.842 1.00 31.21 N ATOM 822 CA GLY B 22 -0.827 -6.520 -19.307 1.00 53.24 C ATOM 823 C GLY B 22 -1.825 -7.138 -20.289 1.00 33.31 C ATOM 824 O GLY B 22 -1.863 -6.764 -21.459 1.00 70.45 O ATOM 0 H GLY B 22 -0.955 -4.580 -20.091 1.00 31.21 H new ATOM 0 HA2 GLY B 22 -0.026 -7.230 -19.101 1.00 53.24 H new ATOM 0 HA3 GLY B 22 -1.323 -6.315 -18.358 1.00 53.24 H new ATOM 828 N GLY B 23 -2.609 -8.074 -19.773 1.00 53.15 N ATOM 829 CA GLY B 23 -3.605 -8.748 -20.589 1.00 55.13 C ATOM 830 C GLY B 23 -5.018 -8.465 -20.075 1.00 33.11 C ATOM 831 O GLY B 23 -5.915 -8.149 -20.855 1.00 34.23 O ATOM 0 H GLY B 23 -2.575 -8.381 -18.801 1.00 53.15 H new ATOM 0 HA2 GLY B 23 -3.517 -8.416 -21.624 1.00 55.13 H new ATOM 0 HA3 GLY B 23 -3.420 -9.822 -20.582 1.00 55.13 H new ATOM 835 N GLY B 24 -5.172 -8.590 -18.764 1.00 52.51 N ATOM 836 CA GLY B 24 -6.461 -8.352 -18.136 1.00 44.13 C ATOM 837 C GLY B 24 -6.744 -6.854 -18.017 1.00 0.45 C ATOM 838 O GLY B 24 -6.384 -6.077 -18.900 1.00 21.33 O ATOM 0 H GLY B 24 -4.426 -8.853 -18.120 1.00 52.51 H new ATOM 0 HA2 GLY B 24 -7.248 -8.829 -18.720 1.00 44.13 H new ATOM 0 HA3 GLY B 24 -6.477 -8.809 -17.146 1.00 44.13 H new ATOM 842 N THR B 25 -7.386 -6.491 -16.916 1.00 0.02 N ATOM 843 CA THR B 25 -7.722 -5.100 -16.668 1.00 54.24 C ATOM 844 C THR B 25 -7.278 -4.685 -15.265 1.00 13.44 C ATOM 845 O THR B 25 -7.292 -5.496 -14.340 1.00 41.11 O ATOM 846 CB THR B 25 -9.223 -4.925 -16.908 1.00 30.53 C ATOM 847 OG1 THR B 25 -9.353 -4.940 -18.326 1.00 61.02 O ATOM 848 CG2 THR B 25 -9.724 -3.538 -16.501 1.00 62.23 C ATOM 0 H THR B 25 -7.683 -7.138 -16.185 1.00 0.02 H new ATOM 0 HA THR B 25 -7.190 -4.438 -17.351 1.00 54.24 H new ATOM 0 HB THR B 25 -9.770 -5.685 -16.351 1.00 30.53 H new ATOM 0 HG1 THR B 25 -10.296 -4.834 -18.569 1.00 61.02 H new ATOM 0 HG21 THR B 25 -10.795 -3.467 -16.692 1.00 62.23 H new ATOM 0 HG22 THR B 25 -9.534 -3.379 -15.440 1.00 62.23 H new ATOM 0 HG23 THR B 25 -9.201 -2.778 -17.081 1.00 62.23 H new ATOM 856 N LEU B 26 -6.896 -3.422 -15.148 1.00 43.31 N ATOM 857 CA LEU B 26 -6.449 -2.890 -13.872 1.00 44.30 C ATOM 858 C LEU B 26 -7.667 -2.539 -13.015 1.00 74.45 C ATOM 859 O LEU B 26 -8.153 -1.410 -13.054 1.00 72.42 O ATOM 860 CB LEU B 26 -5.490 -1.716 -14.087 1.00 54.22 C ATOM 861 CG LEU B 26 -4.288 -1.989 -14.995 1.00 14.35 C ATOM 862 CD1 LEU B 26 -3.556 -0.690 -15.338 1.00 31.32 C ATOM 863 CD2 LEU B 26 -3.355 -3.027 -14.370 1.00 63.40 C ATOM 0 H LEU B 26 -6.887 -2.751 -15.916 1.00 43.31 H new ATOM 0 HA LEU B 26 -5.880 -3.642 -13.325 1.00 44.30 H new ATOM 0 HB2 LEU B 26 -6.055 -0.883 -14.506 1.00 54.22 H new ATOM 0 HB3 LEU B 26 -5.119 -1.393 -13.114 1.00 54.22 H new ATOM 0 HG LEU B 26 -4.654 -2.409 -15.932 1.00 14.35 H new ATOM 0 HD11 LEU B 26 -2.706 -0.911 -15.984 1.00 31.32 H new ATOM 0 HD12 LEU B 26 -4.238 -0.014 -15.854 1.00 31.32 H new ATOM 0 HD13 LEU B 26 -3.202 -0.219 -14.421 1.00 31.32 H new ATOM 0 HD21 LEU B 26 -2.509 -3.203 -15.035 1.00 63.40 H new ATOM 0 HD22 LEU B 26 -2.992 -2.659 -13.410 1.00 63.40 H new ATOM 0 HD23 LEU B 26 -3.898 -3.960 -14.219 1.00 63.40 H new ATOM 875 N VAL B 27 -8.125 -3.528 -12.262 1.00 61.40 N ATOM 876 CA VAL B 27 -9.277 -3.339 -11.397 1.00 25.31 C ATOM 877 C VAL B 27 -8.832 -2.649 -10.107 1.00 30.11 C ATOM 878 O VAL B 27 -7.646 -2.635 -9.782 1.00 52.21 O ATOM 879 CB VAL B 27 -9.970 -4.680 -11.149 1.00 73.34 C ATOM 880 CG1 VAL B 27 -10.806 -4.636 -9.868 1.00 72.33 C ATOM 881 CG2 VAL B 27 -10.829 -5.083 -12.350 1.00 35.20 C ATOM 0 H VAL B 27 -7.719 -4.463 -12.233 1.00 61.40 H new ATOM 0 HA VAL B 27 -10.012 -2.692 -11.875 1.00 25.31 H new ATOM 0 HB VAL B 27 -9.197 -5.438 -11.020 1.00 73.34 H new ATOM 0 HG11 VAL B 27 -11.288 -5.602 -9.715 1.00 72.33 H new ATOM 0 HG12 VAL B 27 -10.159 -4.414 -9.019 1.00 72.33 H new ATOM 0 HG13 VAL B 27 -11.567 -3.861 -9.957 1.00 72.33 H new ATOM 0 HG21 VAL B 27 -11.311 -6.040 -12.148 1.00 35.20 H new ATOM 0 HG22 VAL B 27 -11.591 -4.323 -12.524 1.00 35.20 H new ATOM 0 HG23 VAL B 27 -10.198 -5.174 -13.234 1.00 35.20 H new ATOM 891 N CYS B 28 -9.808 -2.092 -9.405 1.00 32.21 N ATOM 892 CA CYS B 28 -9.533 -1.401 -8.156 1.00 64.14 C ATOM 893 C CYS B 28 -10.855 -0.871 -7.598 1.00 21.31 C ATOM 894 O CYS B 28 -11.633 -0.251 -8.321 1.00 54.31 O ATOM 895 CB CYS B 28 -8.503 -0.285 -8.343 1.00 70.00 C ATOM 896 SG CYS B 28 -9.118 1.183 -9.249 1.00 31.13 S ATOM 0 H CYS B 28 -10.791 -2.105 -9.677 1.00 32.21 H new ATOM 0 HA CYS B 28 -9.093 -2.097 -7.442 1.00 64.14 H new ATOM 0 HB2 CYS B 28 -8.150 0.033 -7.362 1.00 70.00 H new ATOM 0 HB3 CYS B 28 -7.642 -0.689 -8.876 1.00 70.00 H new ATOM 0 HG CYS B 28 -9.127 2.211 -8.454 1.00 31.13 H new ATOM 901 N CYS B 29 -11.068 -1.135 -6.318 1.00 33.11 N ATOM 902 CA CYS B 29 -12.282 -0.692 -5.654 1.00 53.02 C ATOM 903 C CYS B 29 -13.475 -1.061 -6.539 1.00 63.23 C ATOM 904 O CYS B 29 -14.198 -0.185 -7.011 1.00 4.40 O ATOM 905 CB CYS B 29 -12.244 0.806 -5.344 1.00 71.50 C ATOM 906 SG CYS B 29 -12.368 1.896 -6.808 1.00 61.44 S ATOM 0 H CYS B 29 -10.420 -1.650 -5.722 1.00 33.11 H new ATOM 0 HA CYS B 29 -12.376 -1.193 -4.691 1.00 53.02 H new ATOM 0 HB2 CYS B 29 -13.061 1.042 -4.662 1.00 71.50 H new ATOM 0 HB3 CYS B 29 -11.316 1.031 -4.819 1.00 71.50 H new ATOM 0 HG CYS B 29 -11.968 1.252 -7.864 1.00 61.44 H new ATOM 911 N GLY B 30 -13.644 -2.360 -6.737 1.00 31.30 N ATOM 912 CA GLY B 30 -14.736 -2.856 -7.557 1.00 51.11 C ATOM 913 C GLY B 30 -14.959 -1.957 -8.775 1.00 72.43 C ATOM 914 O GLY B 30 -16.097 -1.739 -9.190 1.00 64.13 O ATOM 0 H GLY B 30 -13.043 -3.084 -6.344 1.00 31.30 H new ATOM 0 HA2 GLY B 30 -14.516 -3.872 -7.886 1.00 51.11 H new ATOM 0 HA3 GLY B 30 -15.649 -2.903 -6.963 1.00 51.11 H new ATOM 918 N GLU B 31 -13.856 -1.460 -9.314 1.00 23.20 N ATOM 919 CA GLU B 31 -13.917 -0.590 -10.476 1.00 51.40 C ATOM 920 C GLU B 31 -12.665 -0.768 -11.339 1.00 73.31 C ATOM 921 O GLU B 31 -11.592 -1.079 -10.826 1.00 2.33 O ATOM 922 CB GLU B 31 -14.091 0.872 -10.058 1.00 62.12 C ATOM 923 CG GLU B 31 -13.691 1.818 -11.193 1.00 63.40 C ATOM 924 CD GLU B 31 -14.154 3.246 -10.903 1.00 3.54 C ATOM 925 OE1 GLU B 31 -15.362 3.495 -10.782 1.00 75.52 O ATOM 926 OE2 GLU B 31 -13.206 4.117 -10.803 1.00 32.53 O ATOM 0 H GLU B 31 -12.914 -1.643 -8.967 1.00 23.20 H new ATOM 0 HA GLU B 31 -14.787 -0.870 -11.070 1.00 51.40 H new ATOM 0 HB2 GLU B 31 -15.129 1.053 -9.778 1.00 62.12 H new ATOM 0 HB3 GLU B 31 -13.482 1.077 -9.177 1.00 62.12 H new ATOM 0 HG2 GLU B 31 -12.609 1.801 -11.321 1.00 63.40 H new ATOM 0 HG3 GLU B 31 -14.128 1.473 -12.130 1.00 63.40 H new ATOM 933 N ASP B 32 -12.847 -0.565 -12.636 1.00 2.31 N ATOM 934 CA ASP B 32 -11.745 -0.700 -13.575 1.00 33.13 C ATOM 935 C ASP B 32 -11.039 0.649 -13.722 1.00 2.00 C ATOM 936 O ASP B 32 -11.495 1.516 -14.466 1.00 34.32 O ATOM 937 CB ASP B 32 -12.249 -1.123 -14.956 1.00 43.14 C ATOM 938 CG ASP B 32 -12.592 -2.607 -15.093 1.00 33.43 C ATOM 939 OD1 ASP B 32 -12.636 -3.347 -14.098 1.00 53.32 O ATOM 940 OD2 ASP B 32 -12.824 -3.005 -16.298 1.00 62.10 O ATOM 0 H ASP B 32 -13.739 -0.309 -13.058 1.00 2.31 H new ATOM 0 HA ASP B 32 -11.064 -1.460 -13.191 1.00 33.13 H new ATOM 0 HB2 ASP B 32 -13.136 -0.537 -15.198 1.00 43.14 H new ATOM 0 HB3 ASP B 32 -11.489 -0.871 -15.696 1.00 43.14 H new ATOM 945 N MET B 33 -9.935 0.784 -13.001 1.00 51.33 N ATOM 946 CA MET B 33 -9.160 2.013 -13.042 1.00 13.20 C ATOM 947 C MET B 33 -9.190 2.633 -14.441 1.00 24.35 C ATOM 948 O MET B 33 -8.956 1.946 -15.434 1.00 24.42 O ATOM 949 CB MET B 33 -7.713 1.718 -12.644 1.00 34.31 C ATOM 950 CG MET B 33 -7.171 2.799 -11.707 1.00 24.34 C ATOM 951 SD MET B 33 -5.387 2.797 -11.741 1.00 3.41 S ATOM 952 CE MET B 33 -5.068 1.128 -11.192 1.00 5.54 C ATOM 0 H MET B 33 -9.559 0.063 -12.385 1.00 51.33 H new ATOM 0 HA MET B 33 -9.600 2.722 -12.341 1.00 13.20 H new ATOM 0 HB2 MET B 33 -7.658 0.746 -12.154 1.00 34.31 H new ATOM 0 HB3 MET B 33 -7.091 1.661 -13.537 1.00 34.31 H new ATOM 0 HG2 MET B 33 -7.548 3.776 -12.009 1.00 24.34 H new ATOM 0 HG3 MET B 33 -7.524 2.622 -10.691 1.00 24.34 H new ATOM 0 HE1 MET B 33 -4.300 1.140 -10.419 1.00 5.54 H new ATOM 0 HE2 MET B 33 -5.984 0.697 -10.787 1.00 5.54 H new ATOM 0 HE3 MET B 33 -4.725 0.527 -12.034 1.00 5.54 H new ATOM 962 N VAL B 34 -9.478 3.925 -14.474 1.00 12.21 N ATOM 963 CA VAL B 34 -9.540 4.646 -15.735 1.00 15.42 C ATOM 964 C VAL B 34 -8.123 5.020 -16.174 1.00 10.41 C ATOM 965 O VAL B 34 -7.199 5.028 -15.362 1.00 54.52 O ATOM 966 CB VAL B 34 -10.464 5.858 -15.599 1.00 72.02 C ATOM 967 CG1 VAL B 34 -10.902 6.370 -16.974 1.00 63.22 C ATOM 968 CG2 VAL B 34 -11.676 5.530 -14.726 1.00 21.55 C ATOM 0 H VAL B 34 -9.671 4.492 -13.648 1.00 12.21 H new ATOM 0 HA VAL B 34 -9.966 4.015 -16.516 1.00 15.42 H new ATOM 0 HB VAL B 34 -9.903 6.653 -15.107 1.00 72.02 H new ATOM 0 HG11 VAL B 34 -11.558 7.232 -16.849 1.00 63.22 H new ATOM 0 HG12 VAL B 34 -10.024 6.663 -17.550 1.00 63.22 H new ATOM 0 HG13 VAL B 34 -11.436 5.581 -17.503 1.00 63.22 H new ATOM 0 HG21 VAL B 34 -12.316 6.409 -14.646 1.00 21.55 H new ATOM 0 HG22 VAL B 34 -12.238 4.712 -15.176 1.00 21.55 H new ATOM 0 HG23 VAL B 34 -11.339 5.235 -13.732 1.00 21.55 H new ATOM 978 N LYS B 35 -7.996 5.321 -17.458 1.00 23.11 N ATOM 979 CA LYS B 35 -6.707 5.695 -18.015 1.00 14.15 C ATOM 980 C LYS B 35 -6.707 7.194 -18.326 1.00 62.13 C ATOM 981 O LYS B 35 -7.753 7.771 -18.616 1.00 15.22 O ATOM 982 CB LYS B 35 -6.369 4.817 -19.221 1.00 32.21 C ATOM 983 CG LYS B 35 -6.828 5.474 -20.524 1.00 10.40 C ATOM 984 CD LYS B 35 -5.674 6.217 -21.199 1.00 42.33 C ATOM 985 CE LYS B 35 -4.778 5.250 -21.976 1.00 20.45 C ATOM 986 NZ LYS B 35 -4.349 5.856 -23.257 1.00 31.42 N ATOM 0 H LYS B 35 -8.764 5.314 -18.129 1.00 23.11 H new ATOM 0 HA LYS B 35 -5.913 5.519 -17.290 1.00 14.15 H new ATOM 0 HB2 LYS B 35 -5.294 4.641 -19.257 1.00 32.21 H new ATOM 0 HB3 LYS B 35 -6.848 3.844 -19.112 1.00 32.21 H new ATOM 0 HG2 LYS B 35 -7.221 4.714 -21.200 1.00 10.40 H new ATOM 0 HG3 LYS B 35 -7.642 6.169 -20.318 1.00 10.40 H new ATOM 0 HD2 LYS B 35 -6.071 6.974 -21.876 1.00 42.33 H new ATOM 0 HD3 LYS B 35 -5.084 6.740 -20.446 1.00 42.33 H new ATOM 0 HE2 LYS B 35 -3.904 4.994 -21.377 1.00 20.45 H new ATOM 0 HE3 LYS B 35 -5.316 4.322 -22.168 1.00 20.45 H new ATOM 0 HZ1 LYS B 35 -3.742 5.187 -23.772 1.00 31.42 H new ATOM 0 HZ2 LYS B 35 -5.186 6.078 -23.833 1.00 31.42 H new ATOM 0 HZ3 LYS B 35 -3.818 6.730 -23.067 1.00 31.42 H new ATOM 999 N GLN B 36 -5.520 7.780 -18.256 1.00 34.21 N ATOM 1000 CA GLN B 36 -5.369 9.199 -18.527 1.00 74.32 C ATOM 1001 C GLN B 36 -4.942 9.420 -19.980 1.00 23.42 C ATOM 1002 O GLN B 36 -3.791 9.763 -20.245 1.00 43.42 O ATOM 1003 CB GLN B 36 -4.374 9.839 -17.558 1.00 61.21 C ATOM 1004 CG GLN B 36 -4.451 9.181 -16.179 1.00 11.52 C ATOM 1005 CD GLN B 36 -5.543 9.827 -15.324 1.00 75.32 C ATOM 1006 OE1 GLN B 36 -5.378 10.897 -14.762 1.00 24.23 O ATOM 1007 NE2 GLN B 36 -6.667 9.118 -15.256 1.00 65.55 N ATOM 0 H GLN B 36 -4.654 7.297 -18.015 1.00 34.21 H new ATOM 0 HA GLN B 36 -6.334 9.683 -18.376 1.00 74.32 H new ATOM 0 HB2 GLN B 36 -3.363 9.744 -17.954 1.00 61.21 H new ATOM 0 HB3 GLN B 36 -4.583 10.905 -17.468 1.00 61.21 H new ATOM 0 HG2 GLN B 36 -4.654 8.116 -16.291 1.00 11.52 H new ATOM 0 HG3 GLN B 36 -3.489 9.271 -15.675 1.00 11.52 H new ATOM 0 HE21 GLN B 36 -6.740 8.229 -15.751 1.00 65.55 H new ATOM 0 HE22 GLN B 36 -7.456 9.464 -14.709 1.00 65.55 H new