USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 485 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: A 44 SER OG : rot 85:sc= 0.121 USER MOD Set 1.2: A 84 THR OG1 : rot 180:sc= 0.116 USER MOD Set 2.1: A 39 LYS NZ :NH3+ 133:sc= 1.24 (180deg=0.0607) USER MOD Set 2.2: A 42 THR OG1 : rot -170:sc= 0 USER MOD Set 3.1: A 38 THR OG1 : rot 180:sc= 0.735 USER MOD Set 3.2: A 91 LYS NZ :NH3+ 150:sc= 0.432 (180deg=-0.123) USER MOD Single : A 25 MET CE :methyl 180:sc= -0.788 (180deg=-0.788) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= 0.609 (180deg=0.389) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -170:sc= -0.0273 (180deg=-0.152) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 94:sc= 0.76 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl 145:sc= -0.395 (180deg=-1.76) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -113:sc= -0.0616 (180deg=-0.277) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= -0.173 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ -162:sc= 1.4 (180deg=0.757) USER MOD Single : A 90 LYS NZ :NH3+ 164:sc= 0.767 (180deg=0.419) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.318 3.566 7.890 1.00 70.01 N ATOM 2 CA ALA A 22 0.194 2.698 6.705 1.00 33.04 C ATOM 3 C ALA A 22 -1.111 1.878 6.786 1.00 25.31 C ATOM 4 O ALA A 22 -1.196 0.914 7.549 1.00 32.31 O ATOM 5 CB ALA A 22 1.428 1.785 6.586 1.00 41.52 C ATOM 0 HA ALA A 22 0.148 3.315 5.808 1.00 33.04 H new ATOM 0 HB1 ALA A 22 1.326 1.148 5.707 1.00 41.52 H new ATOM 0 HB2 ALA A 22 2.325 2.397 6.489 1.00 41.52 H new ATOM 0 HB3 ALA A 22 1.508 1.163 7.478 1.00 41.52 H new ATOM 13 N GLU A 23 -2.139 2.296 6.023 1.00 1.25 N ATOM 14 CA GLU A 23 -3.451 1.607 5.972 1.00 51.34 C ATOM 15 C GLU A 23 -3.582 0.832 4.654 1.00 11.43 C ATOM 16 O GLU A 23 -3.013 1.234 3.644 1.00 4.22 O ATOM 17 CB GLU A 23 -4.591 2.651 6.091 1.00 25.11 C ATOM 18 CG GLU A 23 -4.673 3.650 4.918 1.00 13.33 C ATOM 19 CD GLU A 23 -5.699 4.770 5.149 1.00 45.43 C ATOM 20 OE1 GLU A 23 -6.912 4.466 5.254 1.00 31.30 O ATOM 21 OE2 GLU A 23 -5.300 5.947 5.255 1.00 55.13 O ATOM 0 H GLU A 23 -2.088 3.120 5.424 1.00 1.25 H new ATOM 0 HA GLU A 23 -3.522 0.904 6.802 1.00 51.34 H new ATOM 0 HB2 GLU A 23 -5.542 2.124 6.169 1.00 25.11 H new ATOM 0 HB3 GLU A 23 -4.459 3.209 7.018 1.00 25.11 H new ATOM 0 HG2 GLU A 23 -3.690 4.093 4.757 1.00 13.33 H new ATOM 0 HG3 GLU A 23 -4.932 3.111 4.007 1.00 13.33 H new ATOM 28 N ILE A 24 -4.333 -0.272 4.664 1.00 24.31 N ATOM 29 CA ILE A 24 -4.606 -1.057 3.451 1.00 60.55 C ATOM 30 C ILE A 24 -5.804 -0.456 2.704 1.00 42.42 C ATOM 31 O ILE A 24 -6.887 -0.292 3.280 1.00 3.25 O ATOM 32 CB ILE A 24 -4.897 -2.569 3.782 1.00 51.31 C ATOM 33 CG1 ILE A 24 -3.655 -3.244 4.440 1.00 72.43 C ATOM 34 CG2 ILE A 24 -5.342 -3.351 2.519 1.00 31.14 C ATOM 35 CD1 ILE A 24 -2.429 -3.349 3.546 1.00 0.51 C ATOM 0 H ILE A 24 -4.768 -0.648 5.507 1.00 24.31 H new ATOM 0 HA ILE A 24 -3.715 -1.018 2.825 1.00 60.55 H new ATOM 0 HB ILE A 24 -5.720 -2.596 4.496 1.00 51.31 H new ATOM 0 HG12 ILE A 24 -3.386 -2.682 5.334 1.00 72.43 H new ATOM 0 HG13 ILE A 24 -3.935 -4.246 4.766 1.00 72.43 H new ATOM 0 HG21 ILE A 24 -5.534 -4.391 2.784 1.00 31.14 H new ATOM 0 HG22 ILE A 24 -6.251 -2.905 2.116 1.00 31.14 H new ATOM 0 HG23 ILE A 24 -4.553 -3.308 1.768 1.00 31.14 H new ATOM 0 HD11 ILE A 24 -1.620 -3.832 4.094 1.00 0.51 H new ATOM 0 HD12 ILE A 24 -2.672 -3.939 2.663 1.00 0.51 H new ATOM 0 HD13 ILE A 24 -2.115 -2.351 3.240 1.00 0.51 H new ATOM 47 N MET A 25 -5.580 -0.110 1.431 1.00 52.01 N ATOM 48 CA MET A 25 -6.636 0.278 0.487 1.00 42.10 C ATOM 49 C MET A 25 -6.494 -0.572 -0.779 1.00 50.14 C ATOM 50 O MET A 25 -5.371 -0.880 -1.213 1.00 12.23 O ATOM 51 CB MET A 25 -6.558 1.788 0.129 1.00 50.14 C ATOM 52 CG MET A 25 -6.813 2.745 1.303 1.00 23.41 C ATOM 53 SD MET A 25 -6.816 4.488 0.809 1.00 41.02 S ATOM 54 CE MET A 25 -8.170 4.538 -0.367 1.00 74.13 C ATOM 0 H MET A 25 -4.646 -0.091 1.021 1.00 52.01 H new ATOM 0 HA MET A 25 -7.606 0.106 0.953 1.00 42.10 H new ATOM 0 HB2 MET A 25 -5.571 1.998 -0.284 1.00 50.14 H new ATOM 0 HB3 MET A 25 -7.284 1.998 -0.656 1.00 50.14 H new ATOM 0 HG2 MET A 25 -7.772 2.501 1.761 1.00 23.41 H new ATOM 0 HG3 MET A 25 -6.048 2.590 2.063 1.00 23.41 H new ATOM 0 HE1 MET A 25 -8.282 5.552 -0.750 1.00 74.13 H new ATOM 0 HE2 MET A 25 -7.959 3.860 -1.194 1.00 74.13 H new ATOM 0 HE3 MET A 25 -9.092 4.232 0.127 1.00 74.13 H new ATOM 64 N LYS A 26 -7.636 -0.962 -1.355 1.00 30.10 N ATOM 65 CA LYS A 26 -7.691 -1.702 -2.627 1.00 34.32 C ATOM 66 C LYS A 26 -7.415 -0.710 -3.782 1.00 72.42 C ATOM 67 O LYS A 26 -7.710 0.487 -3.649 1.00 55.44 O ATOM 68 CB LYS A 26 -9.093 -2.399 -2.757 1.00 72.03 C ATOM 69 CG LYS A 26 -9.082 -3.869 -3.245 1.00 3.45 C ATOM 70 CD LYS A 26 -8.734 -4.032 -4.744 1.00 21.21 C ATOM 71 CE LYS A 26 -8.895 -5.484 -5.224 1.00 72.40 C ATOM 72 NZ LYS A 26 -8.683 -5.638 -6.683 1.00 40.31 N ATOM 0 H LYS A 26 -8.554 -0.774 -0.953 1.00 30.10 H new ATOM 0 HA LYS A 26 -6.934 -2.485 -2.666 1.00 34.32 H new ATOM 0 HB2 LYS A 26 -9.585 -2.364 -1.785 1.00 72.03 H new ATOM 0 HB3 LYS A 26 -9.704 -1.814 -3.444 1.00 72.03 H new ATOM 0 HG2 LYS A 26 -8.362 -4.433 -2.652 1.00 3.45 H new ATOM 0 HG3 LYS A 26 -10.062 -4.310 -3.060 1.00 3.45 H new ATOM 0 HD2 LYS A 26 -9.377 -3.382 -5.337 1.00 21.21 H new ATOM 0 HD3 LYS A 26 -7.708 -3.707 -4.914 1.00 21.21 H new ATOM 0 HE2 LYS A 26 -8.187 -6.118 -4.691 1.00 72.40 H new ATOM 0 HE3 LYS A 26 -9.894 -5.837 -4.968 1.00 72.40 H new ATOM 0 HZ1 LYS A 26 -8.804 -6.636 -6.948 1.00 40.31 H new ATOM 0 HZ2 LYS A 26 -9.375 -5.057 -7.198 1.00 40.31 H new ATOM 0 HZ3 LYS A 26 -7.721 -5.329 -6.928 1.00 40.31 H new ATOM 86 N LYS A 27 -6.846 -1.228 -4.889 1.00 23.52 N ATOM 87 CA LYS A 27 -6.420 -0.432 -6.068 1.00 74.43 C ATOM 88 C LYS A 27 -7.542 0.522 -6.570 1.00 73.13 C ATOM 89 O LYS A 27 -7.294 1.711 -6.807 1.00 32.53 O ATOM 90 CB LYS A 27 -5.975 -1.403 -7.200 1.00 51.32 C ATOM 91 CG LYS A 27 -5.280 -0.752 -8.423 1.00 4.22 C ATOM 92 CD LYS A 27 -3.859 -0.224 -8.100 1.00 31.35 C ATOM 93 CE LYS A 27 -3.145 0.357 -9.333 1.00 33.42 C ATOM 94 NZ LYS A 27 -1.773 0.827 -9.016 1.00 44.40 N ATOM 0 H LYS A 27 -6.665 -2.226 -4.995 1.00 23.52 H new ATOM 0 HA LYS A 27 -5.584 0.201 -5.772 1.00 74.43 H new ATOM 0 HB2 LYS A 27 -5.296 -2.141 -6.772 1.00 51.32 H new ATOM 0 HB3 LYS A 27 -6.853 -1.944 -7.552 1.00 51.32 H new ATOM 0 HG2 LYS A 27 -5.216 -1.483 -9.229 1.00 4.22 H new ATOM 0 HG3 LYS A 27 -5.894 0.072 -8.787 1.00 4.22 H new ATOM 0 HD2 LYS A 27 -3.928 0.544 -7.330 1.00 31.35 H new ATOM 0 HD3 LYS A 27 -3.260 -1.036 -7.687 1.00 31.35 H new ATOM 0 HE2 LYS A 27 -3.096 -0.402 -10.114 1.00 33.42 H new ATOM 0 HE3 LYS A 27 -3.729 1.187 -9.731 1.00 33.42 H new ATOM 0 HZ1 LYS A 27 -1.197 0.825 -9.882 1.00 44.40 H new ATOM 0 HZ2 LYS A 27 -1.817 1.792 -8.631 1.00 44.40 H new ATOM 0 HZ3 LYS A 27 -1.343 0.193 -8.312 1.00 44.40 H new ATOM 108 N THR A 28 -8.780 -0.016 -6.661 1.00 24.22 N ATOM 109 CA THR A 28 -9.954 0.713 -7.197 1.00 74.20 C ATOM 110 C THR A 28 -10.426 1.854 -6.260 1.00 34.01 C ATOM 111 O THR A 28 -10.852 2.919 -6.735 1.00 11.15 O ATOM 112 CB THR A 28 -11.142 -0.275 -7.503 1.00 63.43 C ATOM 113 OG1 THR A 28 -12.258 0.439 -8.059 1.00 35.30 O ATOM 114 CG2 THR A 28 -11.607 -1.066 -6.259 1.00 22.12 C ATOM 0 H THR A 28 -8.994 -0.968 -6.365 1.00 24.22 H new ATOM 0 HA THR A 28 -9.632 1.176 -8.130 1.00 74.20 H new ATOM 0 HB THR A 28 -10.761 -0.997 -8.225 1.00 63.43 H new ATOM 0 HG1 THR A 28 -12.988 -0.188 -8.245 1.00 35.30 H new ATOM 0 HG21 THR A 28 -12.427 -1.729 -6.535 1.00 22.12 H new ATOM 0 HG22 THR A 28 -10.777 -1.657 -5.873 1.00 22.12 H new ATOM 0 HG23 THR A 28 -11.945 -0.370 -5.491 1.00 22.12 H new ATOM 122 N ASP A 29 -10.337 1.620 -4.937 1.00 74.32 N ATOM 123 CA ASP A 29 -10.726 2.612 -3.906 1.00 41.11 C ATOM 124 C ASP A 29 -9.708 3.741 -3.840 1.00 54.33 C ATOM 125 O ASP A 29 -10.073 4.915 -3.675 1.00 30.22 O ATOM 126 CB ASP A 29 -10.844 1.949 -2.514 1.00 4.12 C ATOM 127 CG ASP A 29 -11.967 0.914 -2.463 1.00 64.12 C ATOM 128 OD1 ASP A 29 -13.126 1.296 -2.182 1.00 62.41 O ATOM 129 OD2 ASP A 29 -11.703 -0.274 -2.729 1.00 22.24 O ATOM 0 H ASP A 29 -9.995 0.741 -4.549 1.00 74.32 H new ATOM 0 HA ASP A 29 -11.698 3.017 -4.188 1.00 41.11 H new ATOM 0 HB2 ASP A 29 -9.898 1.470 -2.260 1.00 4.12 H new ATOM 0 HB3 ASP A 29 -11.025 2.717 -1.762 1.00 4.12 H new ATOM 134 N PHE A 30 -8.429 3.360 -3.966 1.00 51.01 N ATOM 135 CA PHE A 30 -7.311 4.303 -3.943 1.00 70.43 C ATOM 136 C PHE A 30 -7.315 5.203 -5.186 1.00 34.02 C ATOM 137 O PHE A 30 -7.047 6.402 -5.079 1.00 51.12 O ATOM 138 CB PHE A 30 -5.958 3.559 -3.837 1.00 62.33 C ATOM 139 CG PHE A 30 -4.777 4.516 -3.963 1.00 14.33 C ATOM 140 CD1 PHE A 30 -4.441 5.362 -2.911 1.00 74.31 C ATOM 141 CD2 PHE A 30 -4.055 4.621 -5.157 1.00 13.32 C ATOM 142 CE1 PHE A 30 -3.426 6.267 -3.044 1.00 23.22 C ATOM 143 CE2 PHE A 30 -3.036 5.528 -5.278 1.00 41.41 C ATOM 144 CZ PHE A 30 -2.729 6.354 -4.224 1.00 52.40 C ATOM 0 H PHE A 30 -8.144 2.388 -4.087 1.00 51.01 H new ATOM 0 HA PHE A 30 -7.436 4.931 -3.061 1.00 70.43 H new ATOM 0 HB2 PHE A 30 -5.903 3.037 -2.882 1.00 62.33 H new ATOM 0 HB3 PHE A 30 -5.897 2.801 -4.618 1.00 62.33 H new ATOM 0 HD1 PHE A 30 -4.987 5.303 -1.981 1.00 74.31 H new ATOM 0 HD2 PHE A 30 -4.304 3.981 -5.991 1.00 13.32 H new ATOM 0 HE1 PHE A 30 -3.171 6.916 -2.219 1.00 23.22 H new ATOM 0 HE2 PHE A 30 -2.476 5.594 -6.199 1.00 41.41 H new ATOM 0 HZ PHE A 30 -1.933 7.077 -4.324 1.00 52.40 H new ATOM 154 N ASP A 31 -7.600 4.596 -6.349 1.00 20.51 N ATOM 155 CA ASP A 31 -7.562 5.265 -7.669 1.00 25.23 C ATOM 156 C ASP A 31 -8.305 6.629 -7.645 1.00 62.54 C ATOM 157 O ASP A 31 -7.782 7.653 -8.120 1.00 61.43 O ATOM 158 CB ASP A 31 -8.177 4.310 -8.722 1.00 51.04 C ATOM 159 CG ASP A 31 -8.058 4.804 -10.171 1.00 55.21 C ATOM 160 OD1 ASP A 31 -6.919 5.008 -10.643 1.00 72.44 O ATOM 161 OD2 ASP A 31 -9.097 4.989 -10.846 1.00 21.43 O ATOM 0 H ASP A 31 -7.868 3.613 -6.405 1.00 20.51 H new ATOM 0 HA ASP A 31 -6.527 5.484 -7.930 1.00 25.23 H new ATOM 0 HB2 ASP A 31 -7.691 3.338 -8.641 1.00 51.04 H new ATOM 0 HB3 ASP A 31 -9.231 4.160 -8.487 1.00 51.04 H new ATOM 166 N LYS A 32 -9.470 6.626 -6.970 1.00 44.24 N ATOM 167 CA LYS A 32 -10.360 7.799 -6.826 1.00 14.34 C ATOM 168 C LYS A 32 -9.643 9.005 -6.172 1.00 62.34 C ATOM 169 O LYS A 32 -9.882 10.157 -6.547 1.00 21.12 O ATOM 170 CB LYS A 32 -11.592 7.410 -5.970 1.00 44.11 C ATOM 171 CG LYS A 32 -12.332 6.147 -6.457 1.00 44.03 C ATOM 172 CD LYS A 32 -13.602 5.835 -5.634 1.00 52.41 C ATOM 173 CE LYS A 32 -14.310 4.552 -6.112 1.00 73.14 C ATOM 174 NZ LYS A 32 -14.667 4.616 -7.557 1.00 32.45 N ATOM 0 H LYS A 32 -9.828 5.794 -6.500 1.00 44.24 H new ATOM 0 HA LYS A 32 -10.668 8.101 -7.827 1.00 14.34 H new ATOM 0 HB2 LYS A 32 -11.269 7.253 -4.941 1.00 44.11 H new ATOM 0 HB3 LYS A 32 -12.292 8.246 -5.961 1.00 44.11 H new ATOM 0 HG2 LYS A 32 -12.607 6.275 -7.504 1.00 44.03 H new ATOM 0 HG3 LYS A 32 -11.655 5.294 -6.407 1.00 44.03 H new ATOM 0 HD2 LYS A 32 -13.334 5.729 -4.583 1.00 52.41 H new ATOM 0 HD3 LYS A 32 -14.293 6.675 -5.703 1.00 52.41 H new ATOM 0 HE2 LYS A 32 -13.662 3.694 -5.937 1.00 73.14 H new ATOM 0 HE3 LYS A 32 -15.213 4.395 -5.522 1.00 73.14 H new ATOM 0 HZ1 LYS A 32 -15.286 3.815 -7.798 1.00 32.45 H new ATOM 0 HZ2 LYS A 32 -15.164 5.509 -7.753 1.00 32.45 H new ATOM 0 HZ3 LYS A 32 -13.801 4.569 -8.131 1.00 32.45 H new ATOM 188 N VAL A 33 -8.754 8.715 -5.204 1.00 23.31 N ATOM 189 CA VAL A 33 -8.013 9.743 -4.438 1.00 63.32 C ATOM 190 C VAL A 33 -6.508 9.747 -4.801 1.00 44.43 C ATOM 191 O VAL A 33 -5.714 10.394 -4.105 1.00 0.53 O ATOM 192 CB VAL A 33 -8.200 9.531 -2.876 1.00 13.22 C ATOM 193 CG1 VAL A 33 -9.677 9.740 -2.455 1.00 20.31 C ATOM 194 CG2 VAL A 33 -7.696 8.133 -2.422 1.00 33.04 C ATOM 0 H VAL A 33 -8.526 7.760 -4.928 1.00 23.31 H new ATOM 0 HA VAL A 33 -8.429 10.713 -4.711 1.00 63.32 H new ATOM 0 HB VAL A 33 -7.591 10.284 -2.375 1.00 13.22 H new ATOM 0 HG11 VAL A 33 -9.774 9.588 -1.380 1.00 20.31 H new ATOM 0 HG12 VAL A 33 -9.987 10.754 -2.708 1.00 20.31 H new ATOM 0 HG13 VAL A 33 -10.310 9.025 -2.981 1.00 20.31 H new ATOM 0 HG21 VAL A 33 -7.841 8.026 -1.347 1.00 33.04 H new ATOM 0 HG22 VAL A 33 -8.257 7.357 -2.943 1.00 33.04 H new ATOM 0 HG23 VAL A 33 -6.636 8.034 -2.657 1.00 33.04 H new ATOM 204 N ALA A 34 -6.133 9.079 -5.925 1.00 25.12 N ATOM 205 CA ALA A 34 -4.709 8.869 -6.307 1.00 52.02 C ATOM 206 C ALA A 34 -3.880 10.178 -6.376 1.00 31.31 C ATOM 207 O ALA A 34 -2.716 10.204 -5.956 1.00 32.53 O ATOM 208 CB ALA A 34 -4.629 8.123 -7.643 1.00 30.42 C ATOM 0 H ALA A 34 -6.799 8.676 -6.584 1.00 25.12 H new ATOM 0 HA ALA A 34 -4.264 8.269 -5.513 1.00 52.02 H new ATOM 0 HB1 ALA A 34 -3.584 7.974 -7.914 1.00 30.42 H new ATOM 0 HB2 ALA A 34 -5.121 7.155 -7.549 1.00 30.42 H new ATOM 0 HB3 ALA A 34 -5.125 8.709 -8.417 1.00 30.42 H new ATOM 214 N SER A 35 -4.513 11.254 -6.878 1.00 75.34 N ATOM 215 CA SER A 35 -3.862 12.567 -7.082 1.00 52.11 C ATOM 216 C SER A 35 -3.382 13.204 -5.758 1.00 71.12 C ATOM 217 O SER A 35 -2.442 14.009 -5.758 1.00 52.22 O ATOM 218 CB SER A 35 -4.826 13.521 -7.820 1.00 24.22 C ATOM 219 OG SER A 35 -5.246 12.969 -9.060 1.00 65.14 O ATOM 0 H SER A 35 -5.494 11.240 -7.156 1.00 75.34 H new ATOM 0 HA SER A 35 -2.974 12.399 -7.691 1.00 52.11 H new ATOM 0 HB2 SER A 35 -5.696 13.719 -7.194 1.00 24.22 H new ATOM 0 HB3 SER A 35 -4.333 14.478 -7.993 1.00 24.22 H new ATOM 0 HG SER A 35 -5.857 13.593 -9.506 1.00 65.14 H new ATOM 225 N GLU A 36 -4.011 12.810 -4.633 1.00 31.33 N ATOM 226 CA GLU A 36 -3.673 13.337 -3.299 1.00 72.33 C ATOM 227 C GLU A 36 -2.402 12.667 -2.736 1.00 71.32 C ATOM 228 O GLU A 36 -1.887 13.091 -1.704 1.00 20.30 O ATOM 229 CB GLU A 36 -4.859 13.107 -2.325 1.00 3.23 C ATOM 230 CG GLU A 36 -6.201 13.698 -2.796 1.00 43.54 C ATOM 231 CD GLU A 36 -6.149 15.215 -3.046 1.00 50.44 C ATOM 232 OE1 GLU A 36 -6.226 15.991 -2.067 1.00 43.11 O ATOM 233 OE2 GLU A 36 -6.033 15.639 -4.223 1.00 11.32 O ATOM 0 H GLU A 36 -4.763 12.121 -4.625 1.00 31.33 H new ATOM 0 HA GLU A 36 -3.480 14.405 -3.398 1.00 72.33 H new ATOM 0 HB2 GLU A 36 -4.983 12.035 -2.172 1.00 3.23 H new ATOM 0 HB3 GLU A 36 -4.606 13.540 -1.357 1.00 3.23 H new ATOM 0 HG2 GLU A 36 -6.508 13.197 -3.714 1.00 43.54 H new ATOM 0 HG3 GLU A 36 -6.965 13.487 -2.047 1.00 43.54 H new ATOM 240 N TYR A 37 -1.913 11.602 -3.413 1.00 22.04 N ATOM 241 CA TYR A 37 -0.781 10.788 -2.930 1.00 1.20 C ATOM 242 C TYR A 37 0.328 10.718 -3.987 1.00 22.45 C ATOM 243 O TYR A 37 0.090 10.971 -5.171 1.00 52.12 O ATOM 244 CB TYR A 37 -1.274 9.368 -2.567 1.00 61.25 C ATOM 245 CG TYR A 37 -2.344 9.344 -1.463 1.00 32.42 C ATOM 246 CD1 TYR A 37 -3.703 9.492 -1.765 1.00 23.41 C ATOM 247 CD2 TYR A 37 -1.995 9.210 -0.123 1.00 73.43 C ATOM 248 CE1 TYR A 37 -4.659 9.497 -0.777 1.00 4.53 C ATOM 249 CE2 TYR A 37 -2.953 9.218 0.866 1.00 53.05 C ATOM 250 CZ TYR A 37 -4.280 9.362 0.536 1.00 72.23 C ATOM 251 OH TYR A 37 -5.237 9.371 1.528 1.00 3.40 O ATOM 0 H TYR A 37 -2.293 11.287 -4.306 1.00 22.04 H new ATOM 0 HA TYR A 37 -0.367 11.258 -2.038 1.00 1.20 H new ATOM 0 HB2 TYR A 37 -1.678 8.894 -3.462 1.00 61.25 H new ATOM 0 HB3 TYR A 37 -0.422 8.769 -2.247 1.00 61.25 H new ATOM 0 HD1 TYR A 37 -4.007 9.605 -2.795 1.00 23.41 H new ATOM 0 HD2 TYR A 37 -0.955 9.098 0.146 1.00 73.43 H new ATOM 0 HE1 TYR A 37 -5.703 9.607 -1.032 1.00 4.53 H new ATOM 0 HE2 TYR A 37 -2.662 9.111 1.901 1.00 53.05 H new ATOM 0 HH TYR A 37 -4.804 9.264 2.401 1.00 3.40 H new ATOM 261 N THR A 38 1.530 10.359 -3.534 1.00 73.12 N ATOM 262 CA THR A 38 2.746 10.289 -4.359 1.00 72.22 C ATOM 263 C THR A 38 3.497 8.983 -4.038 1.00 62.11 C ATOM 264 O THR A 38 3.902 8.769 -2.892 1.00 15.12 O ATOM 265 CB THR A 38 3.638 11.557 -4.094 1.00 3.11 C ATOM 266 OG1 THR A 38 3.044 12.695 -4.723 1.00 50.22 O ATOM 267 CG2 THR A 38 5.090 11.404 -4.590 1.00 12.21 C ATOM 0 H THR A 38 1.693 10.102 -2.561 1.00 73.12 H new ATOM 0 HA THR A 38 2.488 10.282 -5.418 1.00 72.22 H new ATOM 0 HB THR A 38 3.686 11.684 -3.012 1.00 3.11 H new ATOM 0 HG1 THR A 38 3.598 13.486 -4.557 1.00 50.22 H new ATOM 0 HG21 THR A 38 5.646 12.316 -4.374 1.00 12.21 H new ATOM 0 HG22 THR A 38 5.561 10.563 -4.082 1.00 12.21 H new ATOM 0 HG23 THR A 38 5.090 11.225 -5.665 1.00 12.21 H new ATOM 275 N LYS A 39 3.656 8.106 -5.055 1.00 33.03 N ATOM 276 CA LYS A 39 4.294 6.786 -4.893 1.00 32.23 C ATOM 277 C LYS A 39 5.773 6.945 -4.558 1.00 42.23 C ATOM 278 O LYS A 39 6.505 7.660 -5.254 1.00 60.43 O ATOM 279 CB LYS A 39 4.126 5.929 -6.175 1.00 12.24 C ATOM 280 CG LYS A 39 4.633 4.472 -6.047 1.00 21.42 C ATOM 281 CD LYS A 39 4.269 3.587 -7.265 1.00 5.45 C ATOM 282 CE LYS A 39 4.844 2.168 -7.129 1.00 60.31 C ATOM 283 NZ LYS A 39 4.463 1.280 -8.246 1.00 1.03 N ATOM 0 H LYS A 39 3.345 8.296 -6.008 1.00 33.03 H new ATOM 0 HA LYS A 39 3.800 6.272 -4.068 1.00 32.23 H new ATOM 0 HB2 LYS A 39 3.071 5.910 -6.448 1.00 12.24 H new ATOM 0 HB3 LYS A 39 4.658 6.414 -6.993 1.00 12.24 H new ATOM 0 HG2 LYS A 39 5.716 4.481 -5.924 1.00 21.42 H new ATOM 0 HG3 LYS A 39 4.214 4.027 -5.145 1.00 21.42 H new ATOM 0 HD2 LYS A 39 3.185 3.532 -7.364 1.00 5.45 H new ATOM 0 HD3 LYS A 39 4.650 4.048 -8.176 1.00 5.45 H new ATOM 0 HE2 LYS A 39 5.931 2.226 -7.073 1.00 60.31 H new ATOM 0 HE3 LYS A 39 4.500 1.731 -6.192 1.00 60.31 H new ATOM 0 HZ1 LYS A 39 5.304 0.774 -8.590 1.00 1.03 H new ATOM 0 HZ2 LYS A 39 3.756 0.592 -7.917 1.00 1.03 H new ATOM 0 HZ3 LYS A 39 4.060 1.848 -9.019 1.00 1.03 H new ATOM 297 N ILE A 40 6.198 6.288 -3.477 1.00 0.34 N ATOM 298 CA ILE A 40 7.589 6.346 -3.002 1.00 72.25 C ATOM 299 C ILE A 40 8.300 4.991 -3.197 1.00 72.22 C ATOM 300 O ILE A 40 9.490 4.864 -2.884 1.00 32.11 O ATOM 301 CB ILE A 40 7.655 6.851 -1.506 1.00 15.25 C ATOM 302 CG1 ILE A 40 6.757 5.995 -0.553 1.00 4.13 C ATOM 303 CG2 ILE A 40 7.261 8.352 -1.436 1.00 63.44 C ATOM 304 CD1 ILE A 40 6.734 6.460 0.903 1.00 2.23 C ATOM 0 H ILE A 40 5.592 5.701 -2.904 1.00 0.34 H new ATOM 0 HA ILE A 40 8.128 7.074 -3.608 1.00 72.25 H new ATOM 0 HB ILE A 40 8.682 6.733 -1.161 1.00 15.25 H new ATOM 0 HG12 ILE A 40 5.737 6.001 -0.937 1.00 4.13 H new ATOM 0 HG13 ILE A 40 7.103 4.962 -0.583 1.00 4.13 H new ATOM 0 HG21 ILE A 40 7.309 8.693 -0.402 1.00 63.44 H new ATOM 0 HG22 ILE A 40 7.951 8.938 -2.043 1.00 63.44 H new ATOM 0 HG23 ILE A 40 6.247 8.480 -1.814 1.00 63.44 H new ATOM 0 HD11 ILE A 40 6.085 5.805 1.484 1.00 2.23 H new ATOM 0 HD12 ILE A 40 7.744 6.426 1.312 1.00 2.23 H new ATOM 0 HD13 ILE A 40 6.357 7.481 0.953 1.00 2.23 H new ATOM 316 N GLY A 41 7.558 3.993 -3.728 1.00 65.13 N ATOM 317 CA GLY A 41 8.121 2.686 -4.095 1.00 44.42 C ATOM 318 C GLY A 41 7.048 1.609 -4.222 1.00 72.04 C ATOM 319 O GLY A 41 5.843 1.907 -4.145 1.00 23.13 O ATOM 0 H GLY A 41 6.558 4.076 -3.911 1.00 65.13 H new ATOM 0 HA2 GLY A 41 8.656 2.776 -5.040 1.00 44.42 H new ATOM 0 HA3 GLY A 41 8.850 2.383 -3.343 1.00 44.42 H new ATOM 323 N THR A 42 7.475 0.361 -4.445 1.00 11.13 N ATOM 324 CA THR A 42 6.597 -0.820 -4.331 1.00 53.13 C ATOM 325 C THR A 42 7.174 -1.763 -3.261 1.00 1.25 C ATOM 326 O THR A 42 8.394 -1.957 -3.194 1.00 40.30 O ATOM 327 CB THR A 42 6.467 -1.596 -5.694 1.00 14.13 C ATOM 328 OG1 THR A 42 6.175 -0.677 -6.758 1.00 2.13 O ATOM 329 CG2 THR A 42 5.362 -2.676 -5.643 1.00 41.23 C ATOM 0 H THR A 42 8.434 0.137 -4.709 1.00 11.13 H new ATOM 0 HA THR A 42 5.601 -0.477 -4.053 1.00 53.13 H new ATOM 0 HB THR A 42 7.421 -2.092 -5.874 1.00 14.13 H new ATOM 0 HG1 THR A 42 5.941 -1.177 -7.567 1.00 2.13 H new ATOM 0 HG21 THR A 42 5.307 -3.186 -6.605 1.00 41.23 H new ATOM 0 HG22 THR A 42 5.596 -3.399 -4.861 1.00 41.23 H new ATOM 0 HG23 THR A 42 4.403 -2.205 -5.427 1.00 41.23 H new ATOM 337 N ILE A 43 6.299 -2.327 -2.421 1.00 41.14 N ATOM 338 CA ILE A 43 6.652 -3.412 -1.485 1.00 21.42 C ATOM 339 C ILE A 43 5.975 -4.713 -1.945 1.00 4.03 C ATOM 340 O ILE A 43 5.094 -4.694 -2.818 1.00 44.21 O ATOM 341 CB ILE A 43 6.235 -3.082 -0.004 1.00 0.43 C ATOM 342 CG1 ILE A 43 4.699 -2.839 0.087 1.00 33.04 C ATOM 343 CG2 ILE A 43 7.043 -1.875 0.544 1.00 30.34 C ATOM 344 CD1 ILE A 43 4.184 -2.560 1.476 1.00 24.52 C ATOM 0 H ILE A 43 5.320 -2.046 -2.367 1.00 41.14 H new ATOM 0 HA ILE A 43 7.736 -3.525 -1.494 1.00 21.42 H new ATOM 0 HB ILE A 43 6.473 -3.940 0.624 1.00 0.43 H new ATOM 0 HG12 ILE A 43 4.440 -1.999 -0.557 1.00 33.04 H new ATOM 0 HG13 ILE A 43 4.183 -3.714 -0.308 1.00 33.04 H new ATOM 0 HG21 ILE A 43 6.736 -1.667 1.569 1.00 30.34 H new ATOM 0 HG22 ILE A 43 8.107 -2.110 0.524 1.00 30.34 H new ATOM 0 HG23 ILE A 43 6.854 -0.999 -0.076 1.00 30.34 H new ATOM 0 HD11 ILE A 43 3.106 -2.404 1.440 1.00 24.52 H new ATOM 0 HD12 ILE A 43 4.406 -3.408 2.124 1.00 24.52 H new ATOM 0 HD13 ILE A 43 4.667 -1.666 1.870 1.00 24.52 H new ATOM 356 N SER A 44 6.393 -5.830 -1.351 1.00 12.13 N ATOM 357 CA SER A 44 5.928 -7.165 -1.732 1.00 63.20 C ATOM 358 C SER A 44 6.218 -8.148 -0.594 1.00 33.12 C ATOM 359 O SER A 44 7.226 -8.008 0.099 1.00 15.43 O ATOM 360 CB SER A 44 6.639 -7.606 -3.039 1.00 60.31 C ATOM 361 OG SER A 44 6.163 -8.846 -3.516 1.00 42.02 O ATOM 0 H SER A 44 7.068 -5.835 -0.587 1.00 12.13 H new ATOM 0 HA SER A 44 4.853 -7.149 -1.911 1.00 63.20 H new ATOM 0 HB2 SER A 44 6.492 -6.844 -3.805 1.00 60.31 H new ATOM 0 HB3 SER A 44 7.712 -7.676 -2.860 1.00 60.31 H new ATOM 0 HG SER A 44 5.363 -8.701 -4.064 1.00 42.02 H new ATOM 367 N THR A 45 5.330 -9.128 -0.411 1.00 60.24 N ATOM 368 CA THR A 45 5.486 -10.187 0.594 1.00 60.21 C ATOM 369 C THR A 45 6.585 -11.181 0.163 1.00 64.23 C ATOM 370 O THR A 45 6.742 -11.451 -1.035 1.00 55.03 O ATOM 371 CB THR A 45 4.134 -10.948 0.784 1.00 20.11 C ATOM 372 OG1 THR A 45 3.647 -11.401 -0.490 1.00 11.25 O ATOM 373 CG2 THR A 45 3.062 -10.071 1.455 1.00 1.01 C ATOM 0 H THR A 45 4.474 -9.211 -0.960 1.00 60.24 H new ATOM 0 HA THR A 45 5.777 -9.727 1.539 1.00 60.21 H new ATOM 0 HB THR A 45 4.329 -11.797 1.439 1.00 20.11 H new ATOM 0 HG1 THR A 45 3.940 -12.324 -0.643 1.00 11.25 H new ATOM 0 HG21 THR A 45 2.141 -10.643 1.566 1.00 1.01 H new ATOM 0 HG22 THR A 45 3.413 -9.755 2.437 1.00 1.01 H new ATOM 0 HG23 THR A 45 2.872 -9.193 0.838 1.00 1.01 H new ATOM 381 N THR A 46 7.359 -11.704 1.133 1.00 45.21 N ATOM 382 CA THR A 46 8.370 -12.739 0.858 1.00 60.25 C ATOM 383 C THR A 46 7.648 -14.084 0.623 1.00 54.41 C ATOM 384 O THR A 46 7.328 -14.805 1.576 1.00 43.25 O ATOM 385 CB THR A 46 9.416 -12.854 2.023 1.00 33.23 C ATOM 386 OG1 THR A 46 9.878 -11.547 2.392 1.00 4.53 O ATOM 387 CG2 THR A 46 10.635 -13.719 1.634 1.00 33.31 C ATOM 0 H THR A 46 7.302 -11.426 2.113 1.00 45.21 H new ATOM 0 HA THR A 46 8.931 -12.462 -0.035 1.00 60.25 H new ATOM 0 HB THR A 46 8.911 -13.336 2.860 1.00 33.23 H new ATOM 0 HG1 THR A 46 10.529 -11.624 3.120 1.00 4.53 H new ATOM 0 HG21 THR A 46 11.329 -13.768 2.473 1.00 33.31 H new ATOM 0 HG22 THR A 46 10.301 -14.725 1.380 1.00 33.31 H new ATOM 0 HG23 THR A 46 11.136 -13.275 0.774 1.00 33.31 H new ATOM 395 N GLY A 47 7.339 -14.357 -0.657 1.00 33.21 N ATOM 396 CA GLY A 47 6.545 -15.521 -1.055 1.00 22.21 C ATOM 397 C GLY A 47 5.054 -15.205 -1.131 1.00 61.21 C ATOM 398 O GLY A 47 4.614 -14.119 -0.730 1.00 53.11 O ATOM 0 H GLY A 47 7.635 -13.774 -1.440 1.00 33.21 H new ATOM 0 HA2 GLY A 47 6.889 -15.878 -2.026 1.00 22.21 H new ATOM 0 HA3 GLY A 47 6.707 -16.330 -0.342 1.00 22.21 H new ATOM 402 N GLU A 48 4.280 -16.161 -1.660 1.00 24.42 N ATOM 403 CA GLU A 48 2.814 -16.068 -1.745 1.00 55.54 C ATOM 404 C GLU A 48 2.205 -16.563 -0.425 1.00 5.53 C ATOM 405 O GLU A 48 2.591 -17.630 0.081 1.00 4.43 O ATOM 406 CB GLU A 48 2.311 -16.919 -2.936 1.00 34.15 C ATOM 407 CG GLU A 48 2.992 -16.584 -4.273 1.00 72.10 C ATOM 408 CD GLU A 48 2.557 -17.512 -5.419 1.00 52.43 C ATOM 409 OE1 GLU A 48 3.028 -18.670 -5.469 1.00 25.21 O ATOM 410 OE2 GLU A 48 1.732 -17.094 -6.264 1.00 64.03 O ATOM 0 H GLU A 48 4.655 -17.028 -2.045 1.00 24.42 H new ATOM 0 HA GLU A 48 2.510 -15.034 -1.908 1.00 55.54 H new ATOM 0 HB2 GLU A 48 2.474 -17.973 -2.711 1.00 34.15 H new ATOM 0 HB3 GLU A 48 1.235 -16.778 -3.042 1.00 34.15 H new ATOM 0 HG2 GLU A 48 2.764 -15.553 -4.542 1.00 72.10 H new ATOM 0 HG3 GLU A 48 4.073 -16.650 -4.150 1.00 72.10 H new ATOM 417 N MET A 49 1.252 -15.796 0.117 1.00 65.11 N ATOM 418 CA MET A 49 0.655 -16.059 1.436 1.00 24.12 C ATOM 419 C MET A 49 -0.849 -15.764 1.425 1.00 0.02 C ATOM 420 O MET A 49 -1.395 -15.320 0.407 1.00 33.33 O ATOM 421 CB MET A 49 1.401 -15.226 2.524 1.00 73.55 C ATOM 422 CG MET A 49 1.492 -13.717 2.256 1.00 35.35 C ATOM 423 SD MET A 49 2.464 -12.845 3.505 1.00 73.12 S ATOM 424 CE MET A 49 4.053 -13.680 3.393 1.00 3.04 C ATOM 0 H MET A 49 0.870 -14.972 -0.347 1.00 65.11 H new ATOM 0 HA MET A 49 0.769 -17.116 1.677 1.00 24.12 H new ATOM 0 HB2 MET A 49 0.899 -15.378 3.480 1.00 73.55 H new ATOM 0 HB3 MET A 49 2.412 -15.620 2.628 1.00 73.55 H new ATOM 0 HG2 MET A 49 1.937 -13.553 1.275 1.00 35.35 H new ATOM 0 HG3 MET A 49 0.487 -13.296 2.225 1.00 35.35 H new ATOM 0 HE1 MET A 49 4.854 -12.962 3.569 1.00 3.04 H new ATOM 0 HE2 MET A 49 4.102 -14.470 4.142 1.00 3.04 H new ATOM 0 HE3 MET A 49 4.167 -14.114 2.400 1.00 3.04 H new ATOM 434 N SER A 50 -1.499 -16.045 2.571 1.00 72.31 N ATOM 435 CA SER A 50 -2.919 -15.741 2.806 1.00 55.11 C ATOM 436 C SER A 50 -3.150 -14.217 2.676 1.00 41.20 C ATOM 437 O SER A 50 -2.397 -13.461 3.277 1.00 24.51 O ATOM 438 CB SER A 50 -3.305 -16.242 4.216 1.00 32.51 C ATOM 439 OG SER A 50 -3.007 -17.621 4.363 1.00 70.04 O ATOM 0 H SER A 50 -1.046 -16.494 3.367 1.00 72.31 H new ATOM 0 HA SER A 50 -3.544 -16.243 2.068 1.00 55.11 H new ATOM 0 HB2 SER A 50 -2.767 -15.667 4.970 1.00 32.51 H new ATOM 0 HB3 SER A 50 -4.369 -16.076 4.387 1.00 32.51 H new ATOM 0 HG SER A 50 -3.258 -17.916 5.263 1.00 70.04 H new ATOM 445 N PRO A 51 -4.165 -13.746 1.869 1.00 4.05 N ATOM 446 CA PRO A 51 -4.336 -12.302 1.522 1.00 64.42 C ATOM 447 C PRO A 51 -4.473 -11.371 2.748 1.00 13.52 C ATOM 448 O PRO A 51 -3.974 -10.245 2.725 1.00 4.20 O ATOM 449 CB PRO A 51 -5.622 -12.286 0.647 1.00 43.32 C ATOM 450 CG PRO A 51 -6.314 -13.581 0.951 1.00 14.14 C ATOM 451 CD PRO A 51 -5.210 -14.575 1.218 1.00 4.31 C ATOM 0 HA PRO A 51 -3.454 -11.913 1.013 1.00 64.42 H new ATOM 0 HB2 PRO A 51 -6.255 -11.433 0.892 1.00 43.32 H new ATOM 0 HB3 PRO A 51 -5.378 -12.208 -0.412 1.00 43.32 H new ATOM 0 HG2 PRO A 51 -6.970 -13.482 1.816 1.00 14.14 H new ATOM 0 HG3 PRO A 51 -6.935 -13.900 0.114 1.00 14.14 H new ATOM 0 HD2 PRO A 51 -5.544 -15.385 1.866 1.00 4.31 H new ATOM 0 HD3 PRO A 51 -4.847 -15.032 0.297 1.00 4.31 H new ATOM 459 N LEU A 52 -5.138 -11.851 3.806 1.00 42.40 N ATOM 460 CA LEU A 52 -5.329 -11.075 5.050 1.00 44.33 C ATOM 461 C LEU A 52 -3.997 -10.962 5.824 1.00 25.10 C ATOM 462 O LEU A 52 -3.693 -9.912 6.400 1.00 5.42 O ATOM 463 CB LEU A 52 -6.441 -11.717 5.935 1.00 52.24 C ATOM 464 CG LEU A 52 -7.925 -11.401 5.552 1.00 23.22 C ATOM 465 CD1 LEU A 52 -8.226 -9.902 5.712 1.00 1.23 C ATOM 466 CD2 LEU A 52 -8.279 -11.890 4.130 1.00 33.32 C ATOM 0 H LEU A 52 -5.558 -12.780 3.830 1.00 42.40 H new ATOM 0 HA LEU A 52 -5.654 -10.069 4.785 1.00 44.33 H new ATOM 0 HB2 LEU A 52 -6.309 -12.799 5.913 1.00 52.24 H new ATOM 0 HB3 LEU A 52 -6.281 -11.397 6.965 1.00 52.24 H new ATOM 0 HG LEU A 52 -8.559 -11.954 6.245 1.00 23.22 H new ATOM 0 HD11 LEU A 52 -9.263 -9.708 5.440 1.00 1.23 H new ATOM 0 HD12 LEU A 52 -8.061 -9.606 6.748 1.00 1.23 H new ATOM 0 HD13 LEU A 52 -7.567 -9.327 5.062 1.00 1.23 H new ATOM 0 HD21 LEU A 52 -9.319 -11.648 3.910 1.00 33.32 H new ATOM 0 HD22 LEU A 52 -7.631 -11.399 3.404 1.00 33.32 H new ATOM 0 HD23 LEU A 52 -8.137 -12.969 4.071 1.00 33.32 H new ATOM 478 N ASP A 53 -3.211 -12.055 5.802 1.00 13.40 N ATOM 479 CA ASP A 53 -1.854 -12.115 6.400 1.00 25.42 C ATOM 480 C ASP A 53 -0.862 -11.240 5.602 1.00 43.41 C ATOM 481 O ASP A 53 0.046 -10.617 6.176 1.00 51.52 O ATOM 482 CB ASP A 53 -1.380 -13.595 6.447 1.00 61.02 C ATOM 483 CG ASP A 53 0.063 -13.782 6.956 1.00 4.31 C ATOM 484 OD1 ASP A 53 0.325 -13.493 8.146 1.00 73.25 O ATOM 485 OD2 ASP A 53 0.933 -14.222 6.172 1.00 2.23 O ATOM 0 H ASP A 53 -3.498 -12.931 5.366 1.00 13.40 H new ATOM 0 HA ASP A 53 -1.891 -11.721 7.416 1.00 25.42 H new ATOM 0 HB2 ASP A 53 -2.056 -14.161 7.089 1.00 61.02 H new ATOM 0 HB3 ASP A 53 -1.458 -14.022 5.447 1.00 61.02 H new ATOM 490 N ALA A 54 -1.083 -11.190 4.275 1.00 41.31 N ATOM 491 CA ALA A 54 -0.292 -10.381 3.337 1.00 43.52 C ATOM 492 C ALA A 54 -0.457 -8.893 3.656 1.00 64.54 C ATOM 493 O ALA A 54 0.524 -8.169 3.741 1.00 0.32 O ATOM 494 CB ALA A 54 -0.711 -10.679 1.884 1.00 60.32 C ATOM 0 H ALA A 54 -1.827 -11.719 3.821 1.00 41.31 H new ATOM 0 HA ALA A 54 0.760 -10.643 3.447 1.00 43.52 H new ATOM 0 HB1 ALA A 54 -0.116 -10.072 1.202 1.00 60.32 H new ATOM 0 HB2 ALA A 54 -0.547 -11.735 1.667 1.00 60.32 H new ATOM 0 HB3 ALA A 54 -1.767 -10.442 1.754 1.00 60.32 H new ATOM 500 N ARG A 55 -1.721 -8.488 3.885 1.00 53.21 N ATOM 501 CA ARG A 55 -2.090 -7.106 4.254 1.00 11.30 C ATOM 502 C ARG A 55 -1.275 -6.591 5.462 1.00 62.40 C ATOM 503 O ARG A 55 -0.729 -5.494 5.415 1.00 43.52 O ATOM 504 CB ARG A 55 -3.609 -7.027 4.563 1.00 32.43 C ATOM 505 CG ARG A 55 -4.534 -7.170 3.330 1.00 12.24 C ATOM 506 CD ARG A 55 -6.032 -7.135 3.705 1.00 73.44 C ATOM 507 NE ARG A 55 -6.373 -5.913 4.467 1.00 50.21 N ATOM 508 CZ ARG A 55 -7.610 -5.456 4.712 1.00 61.21 C ATOM 509 NH1 ARG A 55 -8.675 -6.102 4.281 1.00 24.30 N ATOM 510 NH2 ARG A 55 -7.761 -4.334 5.404 1.00 63.30 N ATOM 0 H ARG A 55 -2.522 -9.116 3.819 1.00 53.21 H new ATOM 0 HA ARG A 55 -1.856 -6.465 3.404 1.00 11.30 H new ATOM 0 HB2 ARG A 55 -3.860 -7.809 5.280 1.00 32.43 H new ATOM 0 HB3 ARG A 55 -3.817 -6.073 5.046 1.00 32.43 H new ATOM 0 HG2 ARG A 55 -4.321 -6.366 2.625 1.00 12.24 H new ATOM 0 HG3 ARG A 55 -4.312 -8.108 2.821 1.00 12.24 H new ATOM 0 HD2 ARG A 55 -6.636 -7.180 2.799 1.00 73.44 H new ATOM 0 HD3 ARG A 55 -6.280 -8.015 4.298 1.00 73.44 H new ATOM 0 HE ARG A 55 -5.596 -5.368 4.840 1.00 50.21 H new ATOM 0 HH11 ARG A 55 -8.567 -6.966 3.750 1.00 24.30 H new ATOM 0 HH12 ARG A 55 -9.607 -5.737 4.478 1.00 24.30 H new ATOM 0 HH21 ARG A 55 -6.942 -3.830 5.743 1.00 63.30 H new ATOM 0 HH22 ARG A 55 -8.696 -3.976 5.597 1.00 63.30 H new ATOM 524 N GLU A 56 -1.169 -7.429 6.506 1.00 43.34 N ATOM 525 CA GLU A 56 -0.441 -7.098 7.753 1.00 62.14 C ATOM 526 C GLU A 56 1.057 -6.876 7.471 1.00 30.11 C ATOM 527 O GLU A 56 1.660 -5.886 7.921 1.00 11.53 O ATOM 528 CB GLU A 56 -0.642 -8.241 8.784 1.00 72.14 C ATOM 529 CG GLU A 56 -2.118 -8.604 9.047 1.00 62.13 C ATOM 530 CD GLU A 56 -2.964 -7.396 9.487 1.00 43.35 C ATOM 531 OE1 GLU A 56 -2.909 -7.024 10.680 1.00 34.34 O ATOM 532 OE2 GLU A 56 -3.677 -6.805 8.640 1.00 65.23 O ATOM 0 H GLU A 56 -1.586 -8.360 6.514 1.00 43.34 H new ATOM 0 HA GLU A 56 -0.841 -6.171 8.163 1.00 62.14 H new ATOM 0 HB2 GLU A 56 -0.119 -9.130 8.431 1.00 72.14 H new ATOM 0 HB3 GLU A 56 -0.178 -7.951 9.726 1.00 72.14 H new ATOM 0 HG2 GLU A 56 -2.548 -9.032 8.141 1.00 62.13 H new ATOM 0 HG3 GLU A 56 -2.166 -9.374 9.817 1.00 62.13 H new ATOM 539 N ASP A 57 1.614 -7.791 6.663 1.00 33.55 N ATOM 540 CA ASP A 57 3.021 -7.744 6.218 1.00 74.45 C ATOM 541 C ASP A 57 3.314 -6.441 5.457 1.00 21.50 C ATOM 542 O ASP A 57 4.362 -5.809 5.650 1.00 74.14 O ATOM 543 CB ASP A 57 3.312 -8.962 5.307 1.00 31.32 C ATOM 544 CG ASP A 57 4.771 -9.028 4.837 1.00 22.35 C ATOM 545 OD1 ASP A 57 5.633 -9.470 5.622 1.00 54.02 O ATOM 546 OD2 ASP A 57 5.074 -8.616 3.702 1.00 54.02 O ATOM 0 H ASP A 57 1.099 -8.591 6.296 1.00 33.55 H new ATOM 0 HA ASP A 57 3.666 -7.777 7.096 1.00 74.45 H new ATOM 0 HB2 ASP A 57 3.069 -9.878 5.846 1.00 31.32 H new ATOM 0 HB3 ASP A 57 2.658 -8.921 4.436 1.00 31.32 H new ATOM 551 N LEU A 58 2.344 -6.057 4.617 1.00 44.32 N ATOM 552 CA LEU A 58 2.407 -4.858 3.781 1.00 33.42 C ATOM 553 C LEU A 58 2.258 -3.566 4.622 1.00 41.24 C ATOM 554 O LEU A 58 2.870 -2.548 4.295 1.00 40.42 O ATOM 555 CB LEU A 58 1.326 -4.958 2.673 1.00 50.24 C ATOM 556 CG LEU A 58 1.515 -6.131 1.650 1.00 51.42 C ATOM 557 CD1 LEU A 58 0.311 -6.263 0.696 1.00 20.20 C ATOM 558 CD2 LEU A 58 2.840 -5.999 0.864 1.00 35.23 C ATOM 0 H LEU A 58 1.478 -6.583 4.500 1.00 44.32 H new ATOM 0 HA LEU A 58 3.389 -4.800 3.311 1.00 33.42 H new ATOM 0 HB2 LEU A 58 0.352 -5.068 3.149 1.00 50.24 H new ATOM 0 HB3 LEU A 58 1.307 -4.018 2.122 1.00 50.24 H new ATOM 0 HG LEU A 58 1.570 -7.050 2.233 1.00 51.42 H new ATOM 0 HD11 LEU A 58 0.484 -7.087 0.004 1.00 20.20 H new ATOM 0 HD12 LEU A 58 -0.592 -6.458 1.275 1.00 20.20 H new ATOM 0 HD13 LEU A 58 0.189 -5.337 0.134 1.00 20.20 H new ATOM 0 HD21 LEU A 58 2.933 -6.831 0.166 1.00 35.23 H new ATOM 0 HD22 LEU A 58 2.843 -5.059 0.311 1.00 35.23 H new ATOM 0 HD23 LEU A 58 3.679 -6.014 1.560 1.00 35.23 H new ATOM 570 N ILE A 59 1.463 -3.619 5.716 1.00 4.55 N ATOM 571 CA ILE A 59 1.358 -2.494 6.685 1.00 32.21 C ATOM 572 C ILE A 59 2.723 -2.251 7.351 1.00 72.01 C ATOM 573 O ILE A 59 3.206 -1.112 7.394 1.00 64.23 O ATOM 574 CB ILE A 59 0.261 -2.763 7.794 1.00 11.24 C ATOM 575 CG1 ILE A 59 -1.157 -2.826 7.156 1.00 74.15 C ATOM 576 CG2 ILE A 59 0.305 -1.705 8.939 1.00 31.35 C ATOM 577 CD1 ILE A 59 -2.272 -3.223 8.110 1.00 14.13 C ATOM 0 H ILE A 59 0.885 -4.425 5.953 1.00 4.55 H new ATOM 0 HA ILE A 59 1.052 -1.608 6.128 1.00 32.21 H new ATOM 0 HB ILE A 59 0.488 -3.729 8.244 1.00 11.24 H new ATOM 0 HG12 ILE A 59 -1.392 -1.850 6.732 1.00 74.15 H new ATOM 0 HG13 ILE A 59 -1.136 -3.536 6.329 1.00 74.15 H new ATOM 0 HG21 ILE A 59 -0.466 -1.933 9.675 1.00 31.35 H new ATOM 0 HG22 ILE A 59 1.283 -1.729 9.419 1.00 31.35 H new ATOM 0 HG23 ILE A 59 0.129 -0.712 8.524 1.00 31.35 H new ATOM 0 HD11 ILE A 59 -3.221 -3.239 7.574 1.00 14.13 H new ATOM 0 HD12 ILE A 59 -2.068 -4.214 8.516 1.00 14.13 H new ATOM 0 HD13 ILE A 59 -2.328 -2.501 8.925 1.00 14.13 H new ATOM 589 N LYS A 60 3.342 -3.350 7.827 1.00 31.04 N ATOM 590 CA LYS A 60 4.646 -3.306 8.517 1.00 61.22 C ATOM 591 C LYS A 60 5.753 -2.743 7.596 1.00 73.42 C ATOM 592 O LYS A 60 6.458 -1.791 7.966 1.00 31.12 O ATOM 593 CB LYS A 60 5.022 -4.723 9.032 1.00 11.30 C ATOM 594 CG LYS A 60 6.320 -4.769 9.865 1.00 64.50 C ATOM 595 CD LYS A 60 6.686 -6.184 10.367 1.00 12.54 C ATOM 596 CE LYS A 60 8.031 -6.202 11.118 1.00 21.23 C ATOM 597 NZ LYS A 60 8.392 -7.560 11.589 1.00 63.52 N ATOM 0 H LYS A 60 2.953 -4.289 7.744 1.00 31.04 H new ATOM 0 HA LYS A 60 4.559 -2.633 9.370 1.00 61.22 H new ATOM 0 HB2 LYS A 60 4.201 -5.107 9.638 1.00 11.30 H new ATOM 0 HB3 LYS A 60 5.128 -5.392 8.178 1.00 11.30 H new ATOM 0 HG2 LYS A 60 7.142 -4.383 9.262 1.00 64.50 H new ATOM 0 HG3 LYS A 60 6.215 -4.105 10.723 1.00 64.50 H new ATOM 0 HD2 LYS A 60 5.898 -6.550 11.026 1.00 12.54 H new ATOM 0 HD3 LYS A 60 6.735 -6.868 9.519 1.00 12.54 H new ATOM 0 HE2 LYS A 60 8.816 -5.826 10.462 1.00 21.23 H new ATOM 0 HE3 LYS A 60 7.978 -5.526 11.971 1.00 21.23 H new ATOM 0 HZ1 LYS A 60 9.304 -7.523 12.088 1.00 63.52 H new ATOM 0 HZ2 LYS A 60 7.657 -7.910 12.236 1.00 63.52 H new ATOM 0 HZ3 LYS A 60 8.469 -8.201 10.774 1.00 63.52 H new ATOM 611 N LYS A 61 5.851 -3.316 6.378 1.00 15.35 N ATOM 612 CA LYS A 61 6.831 -2.887 5.358 1.00 70.11 C ATOM 613 C LYS A 61 6.652 -1.405 4.998 1.00 61.41 C ATOM 614 O LYS A 61 7.616 -0.632 5.052 1.00 34.24 O ATOM 615 CB LYS A 61 6.736 -3.786 4.093 1.00 40.21 C ATOM 616 CG LYS A 61 7.400 -5.170 4.259 1.00 4.41 C ATOM 617 CD LYS A 61 7.285 -6.058 2.997 1.00 32.45 C ATOM 618 CE LYS A 61 8.190 -7.306 3.071 1.00 62.22 C ATOM 619 NZ LYS A 61 7.927 -8.143 4.268 1.00 54.32 N ATOM 0 H LYS A 61 5.255 -4.086 6.075 1.00 15.35 H new ATOM 0 HA LYS A 61 7.828 -3.002 5.783 1.00 70.11 H new ATOM 0 HB2 LYS A 61 5.686 -3.926 3.837 1.00 40.21 H new ATOM 0 HB3 LYS A 61 7.203 -3.268 3.255 1.00 40.21 H new ATOM 0 HG2 LYS A 61 8.453 -5.033 4.504 1.00 4.41 H new ATOM 0 HG3 LYS A 61 6.941 -5.687 5.102 1.00 4.41 H new ATOM 0 HD2 LYS A 61 6.249 -6.371 2.870 1.00 32.45 H new ATOM 0 HD3 LYS A 61 7.551 -5.471 2.118 1.00 32.45 H new ATOM 0 HE2 LYS A 61 8.043 -7.908 2.174 1.00 62.22 H new ATOM 0 HE3 LYS A 61 9.234 -6.991 3.077 1.00 62.22 H new ATOM 0 HZ1 LYS A 61 8.751 -8.112 4.902 1.00 54.32 H new ATOM 0 HZ2 LYS A 61 7.091 -7.780 4.769 1.00 54.32 H new ATOM 0 HZ3 LYS A 61 7.754 -9.125 3.974 1.00 54.32 H new ATOM 633 N ALA A 62 5.404 -1.011 4.690 1.00 42.23 N ATOM 634 CA ALA A 62 5.071 0.379 4.321 1.00 24.04 C ATOM 635 C ALA A 62 5.310 1.358 5.483 1.00 14.23 C ATOM 636 O ALA A 62 5.607 2.522 5.245 1.00 2.22 O ATOM 637 CB ALA A 62 3.627 0.481 3.838 1.00 54.12 C ATOM 0 H ALA A 62 4.602 -1.641 4.689 1.00 42.23 H new ATOM 0 HA ALA A 62 5.739 0.661 3.507 1.00 24.04 H new ATOM 0 HB1 ALA A 62 3.405 1.514 3.572 1.00 54.12 H new ATOM 0 HB2 ALA A 62 3.490 -0.156 2.965 1.00 54.12 H new ATOM 0 HB3 ALA A 62 2.954 0.158 4.632 1.00 54.12 H new ATOM 643 N ASP A 63 5.185 0.880 6.734 1.00 25.25 N ATOM 644 CA ASP A 63 5.474 1.702 7.923 1.00 24.00 C ATOM 645 C ASP A 63 6.980 1.994 8.011 1.00 13.05 C ATOM 646 O ASP A 63 7.377 3.145 8.226 1.00 3.44 O ATOM 647 CB ASP A 63 4.969 1.023 9.213 1.00 13.20 C ATOM 648 CG ASP A 63 5.133 1.905 10.468 1.00 10.41 C ATOM 649 OD1 ASP A 63 4.609 3.046 10.471 1.00 74.42 O ATOM 650 OD2 ASP A 63 5.762 1.464 11.455 1.00 2.00 O ATOM 0 H ASP A 63 4.886 -0.071 6.948 1.00 25.25 H new ATOM 0 HA ASP A 63 4.940 2.647 7.821 1.00 24.00 H new ATOM 0 HB2 ASP A 63 3.917 0.766 9.093 1.00 13.20 H new ATOM 0 HB3 ASP A 63 5.511 0.089 9.360 1.00 13.20 H new ATOM 655 N GLU A 64 7.810 0.947 7.801 1.00 44.05 N ATOM 656 CA GLU A 64 9.281 1.106 7.654 1.00 73.01 C ATOM 657 C GLU A 64 9.627 2.069 6.497 1.00 34.14 C ATOM 658 O GLU A 64 10.599 2.832 6.579 1.00 72.34 O ATOM 659 CB GLU A 64 9.992 -0.274 7.437 1.00 23.14 C ATOM 660 CG GLU A 64 10.376 -1.043 8.725 1.00 24.11 C ATOM 661 CD GLU A 64 9.194 -1.636 9.521 1.00 43.22 C ATOM 662 OE1 GLU A 64 8.442 -0.871 10.166 1.00 51.41 O ATOM 663 OE2 GLU A 64 9.032 -2.879 9.535 1.00 12.35 O ATOM 0 H GLU A 64 7.489 -0.019 7.729 1.00 44.05 H new ATOM 0 HA GLU A 64 9.649 1.536 8.586 1.00 73.01 H new ATOM 0 HB2 GLU A 64 9.338 -0.908 6.839 1.00 23.14 H new ATOM 0 HB3 GLU A 64 10.897 -0.108 6.852 1.00 23.14 H new ATOM 0 HG2 GLU A 64 11.053 -1.854 8.455 1.00 24.11 H new ATOM 0 HG3 GLU A 64 10.930 -0.369 9.378 1.00 24.11 H new ATOM 670 N LYS A 65 8.818 2.019 5.429 1.00 72.01 N ATOM 671 CA LYS A 65 8.981 2.890 4.246 1.00 42.14 C ATOM 672 C LYS A 65 8.363 4.298 4.448 1.00 30.21 C ATOM 673 O LYS A 65 8.541 5.169 3.590 1.00 20.40 O ATOM 674 CB LYS A 65 8.345 2.204 3.016 1.00 63.12 C ATOM 675 CG LYS A 65 8.951 0.826 2.636 1.00 20.54 C ATOM 676 CD LYS A 65 10.449 0.888 2.249 1.00 24.14 C ATOM 677 CE LYS A 65 11.021 -0.489 1.869 1.00 43.24 C ATOM 678 NZ LYS A 65 12.462 -0.429 1.522 1.00 13.12 N ATOM 0 H LYS A 65 8.031 1.375 5.357 1.00 72.01 H new ATOM 0 HA LYS A 65 10.050 3.036 4.090 1.00 42.14 H new ATOM 0 HB2 LYS A 65 7.279 2.074 3.204 1.00 63.12 H new ATOM 0 HB3 LYS A 65 8.438 2.872 2.160 1.00 63.12 H new ATOM 0 HG2 LYS A 65 8.830 0.142 3.476 1.00 20.54 H new ATOM 0 HG3 LYS A 65 8.387 0.409 1.802 1.00 20.54 H new ATOM 0 HD2 LYS A 65 10.576 1.573 1.411 1.00 24.14 H new ATOM 0 HD3 LYS A 65 11.019 1.296 3.084 1.00 24.14 H new ATOM 0 HE2 LYS A 65 10.879 -1.180 2.700 1.00 43.24 H new ATOM 0 HE3 LYS A 65 10.463 -0.890 1.023 1.00 43.24 H new ATOM 0 HZ1 LYS A 65 12.799 -1.381 1.274 1.00 13.12 H new ATOM 0 HZ2 LYS A 65 12.598 0.209 0.712 1.00 13.12 H new ATOM 0 HZ3 LYS A 65 13.001 -0.073 2.337 1.00 13.12 H new ATOM 692 N GLY A 66 7.626 4.502 5.569 1.00 31.01 N ATOM 693 CA GLY A 66 7.021 5.810 5.897 1.00 34.41 C ATOM 694 C GLY A 66 5.891 6.237 4.947 1.00 71.44 C ATOM 695 O GLY A 66 5.712 7.431 4.671 1.00 52.32 O ATOM 0 H GLY A 66 7.439 3.774 6.259 1.00 31.01 H new ATOM 0 HA2 GLY A 66 6.631 5.772 6.914 1.00 34.41 H new ATOM 0 HA3 GLY A 66 7.800 6.572 5.882 1.00 34.41 H new ATOM 699 N ALA A 67 5.132 5.247 4.459 1.00 1.30 N ATOM 700 CA ALA A 67 4.009 5.447 3.525 1.00 0.24 C ATOM 701 C ALA A 67 2.675 5.508 4.278 1.00 50.42 C ATOM 702 O ALA A 67 2.491 4.824 5.294 1.00 4.45 O ATOM 703 CB ALA A 67 3.983 4.313 2.498 1.00 5.44 C ATOM 0 H ALA A 67 5.281 4.268 4.704 1.00 1.30 H new ATOM 0 HA ALA A 67 4.151 6.397 3.010 1.00 0.24 H new ATOM 0 HB1 ALA A 67 3.152 4.465 1.810 1.00 5.44 H new ATOM 0 HB2 ALA A 67 4.919 4.306 1.940 1.00 5.44 H new ATOM 0 HB3 ALA A 67 3.860 3.360 3.012 1.00 5.44 H new ATOM 709 N ASP A 68 1.745 6.313 3.747 1.00 74.15 N ATOM 710 CA ASP A 68 0.425 6.550 4.357 1.00 33.31 C ATOM 711 C ASP A 68 -0.594 5.509 3.888 1.00 35.04 C ATOM 712 O ASP A 68 -1.366 4.978 4.700 1.00 61.54 O ATOM 713 CB ASP A 68 -0.050 7.983 4.025 1.00 50.13 C ATOM 714 CG ASP A 68 0.876 9.041 4.641 1.00 50.31 C ATOM 715 OD1 ASP A 68 0.733 9.332 5.845 1.00 54.32 O ATOM 716 OD2 ASP A 68 1.771 9.554 3.945 1.00 54.41 O ATOM 0 H ASP A 68 1.886 6.823 2.875 1.00 74.15 H new ATOM 0 HA ASP A 68 0.514 6.451 5.439 1.00 33.31 H new ATOM 0 HB2 ASP A 68 -0.085 8.114 2.943 1.00 50.13 H new ATOM 0 HB3 ASP A 68 -1.065 8.126 4.396 1.00 50.13 H new ATOM 721 N VAL A 69 -0.596 5.211 2.574 1.00 70.20 N ATOM 722 CA VAL A 69 -1.490 4.191 1.986 1.00 73.33 C ATOM 723 C VAL A 69 -0.666 3.048 1.369 1.00 15.20 C ATOM 724 O VAL A 69 0.390 3.270 0.757 1.00 12.32 O ATOM 725 CB VAL A 69 -2.466 4.803 0.902 1.00 30.31 C ATOM 726 CG1 VAL A 69 -3.310 3.710 0.188 1.00 61.43 C ATOM 727 CG2 VAL A 69 -3.401 5.859 1.536 1.00 43.22 C ATOM 0 H VAL A 69 0.015 5.665 1.895 1.00 70.20 H new ATOM 0 HA VAL A 69 -2.105 3.799 2.796 1.00 73.33 H new ATOM 0 HB VAL A 69 -1.839 5.284 0.151 1.00 30.31 H new ATOM 0 HG11 VAL A 69 -3.965 4.178 -0.547 1.00 61.43 H new ATOM 0 HG12 VAL A 69 -2.645 3.007 -0.314 1.00 61.43 H new ATOM 0 HG13 VAL A 69 -3.913 3.177 0.924 1.00 61.43 H new ATOM 0 HG21 VAL A 69 -4.063 6.265 0.771 1.00 43.22 H new ATOM 0 HG22 VAL A 69 -3.997 5.393 2.321 1.00 43.22 H new ATOM 0 HG23 VAL A 69 -2.803 6.664 1.964 1.00 43.22 H new ATOM 737 N VAL A 70 -1.184 1.829 1.566 1.00 14.30 N ATOM 738 CA VAL A 70 -0.663 0.588 0.999 1.00 12.51 C ATOM 739 C VAL A 70 -1.706 0.099 -0.024 1.00 35.44 C ATOM 740 O VAL A 70 -2.793 -0.352 0.358 1.00 11.42 O ATOM 741 CB VAL A 70 -0.460 -0.511 2.110 1.00 62.12 C ATOM 742 CG1 VAL A 70 0.370 -1.690 1.575 1.00 32.14 C ATOM 743 CG2 VAL A 70 0.157 0.073 3.402 1.00 72.22 C ATOM 0 H VAL A 70 -2.009 1.679 2.147 1.00 14.30 H new ATOM 0 HA VAL A 70 0.309 0.765 0.538 1.00 12.51 H new ATOM 0 HB VAL A 70 -1.448 -0.887 2.375 1.00 62.12 H new ATOM 0 HG11 VAL A 70 0.495 -2.434 2.362 1.00 32.14 H new ATOM 0 HG12 VAL A 70 -0.144 -2.142 0.727 1.00 32.14 H new ATOM 0 HG13 VAL A 70 1.349 -1.331 1.256 1.00 32.14 H new ATOM 0 HG21 VAL A 70 0.278 -0.721 4.139 1.00 72.22 H new ATOM 0 HG22 VAL A 70 1.130 0.509 3.176 1.00 72.22 H new ATOM 0 HG23 VAL A 70 -0.501 0.843 3.804 1.00 72.22 H new ATOM 753 N VAL A 71 -1.372 0.214 -1.305 1.00 71.02 N ATOM 754 CA VAL A 71 -2.318 0.012 -2.416 1.00 53.13 C ATOM 755 C VAL A 71 -2.163 -1.401 -2.977 1.00 61.23 C ATOM 756 O VAL A 71 -1.172 -1.679 -3.658 1.00 13.44 O ATOM 757 CB VAL A 71 -2.071 1.067 -3.554 1.00 51.42 C ATOM 758 CG1 VAL A 71 -3.138 0.971 -4.673 1.00 2.53 C ATOM 759 CG2 VAL A 71 -1.998 2.489 -2.965 1.00 74.11 C ATOM 0 H VAL A 71 -0.429 0.452 -1.613 1.00 71.02 H new ATOM 0 HA VAL A 71 -3.331 0.143 -2.037 1.00 53.13 H new ATOM 0 HB VAL A 71 -1.110 0.839 -4.016 1.00 51.42 H new ATOM 0 HG11 VAL A 71 -2.930 1.718 -5.439 1.00 2.53 H new ATOM 0 HG12 VAL A 71 -3.110 -0.024 -5.118 1.00 2.53 H new ATOM 0 HG13 VAL A 71 -4.126 1.151 -4.250 1.00 2.53 H new ATOM 0 HG21 VAL A 71 -1.827 3.207 -3.767 1.00 74.11 H new ATOM 0 HG22 VAL A 71 -2.937 2.723 -2.463 1.00 74.11 H new ATOM 0 HG23 VAL A 71 -1.179 2.544 -2.248 1.00 74.11 H new ATOM 769 N LEU A 72 -3.142 -2.277 -2.674 1.00 75.42 N ATOM 770 CA LEU A 72 -3.140 -3.684 -3.126 1.00 11.14 C ATOM 771 C LEU A 72 -3.060 -3.770 -4.662 1.00 31.52 C ATOM 772 O LEU A 72 -4.063 -3.601 -5.364 1.00 45.42 O ATOM 773 CB LEU A 72 -4.393 -4.437 -2.598 1.00 62.23 C ATOM 774 CG LEU A 72 -4.568 -4.498 -1.048 1.00 60.10 C ATOM 775 CD1 LEU A 72 -5.868 -5.238 -0.665 1.00 43.24 C ATOM 776 CD2 LEU A 72 -3.337 -5.140 -0.355 1.00 34.54 C ATOM 0 H LEU A 72 -3.955 -2.030 -2.110 1.00 75.42 H new ATOM 0 HA LEU A 72 -2.254 -4.167 -2.714 1.00 11.14 H new ATOM 0 HB2 LEU A 72 -5.279 -3.965 -3.023 1.00 62.23 H new ATOM 0 HB3 LEU A 72 -4.363 -5.458 -2.978 1.00 62.23 H new ATOM 0 HG LEU A 72 -4.644 -3.472 -0.689 1.00 60.10 H new ATOM 0 HD11 LEU A 72 -5.965 -5.266 0.420 1.00 43.24 H new ATOM 0 HD12 LEU A 72 -6.724 -4.715 -1.092 1.00 43.24 H new ATOM 0 HD13 LEU A 72 -5.835 -6.256 -1.052 1.00 43.24 H new ATOM 0 HD21 LEU A 72 -3.498 -5.164 0.723 1.00 34.54 H new ATOM 0 HD22 LEU A 72 -3.201 -6.156 -0.724 1.00 34.54 H new ATOM 0 HD23 LEU A 72 -2.447 -4.551 -0.576 1.00 34.54 H new ATOM 788 N THR A 73 -1.833 -3.988 -5.156 1.00 14.51 N ATOM 789 CA THR A 73 -1.538 -4.115 -6.581 1.00 60.41 C ATOM 790 C THR A 73 -1.947 -5.509 -7.066 1.00 41.30 C ATOM 791 O THR A 73 -2.617 -5.657 -8.088 1.00 32.51 O ATOM 792 CB THR A 73 -0.018 -3.891 -6.850 1.00 3.34 C ATOM 793 OG1 THR A 73 0.444 -2.800 -6.051 1.00 4.15 O ATOM 794 CG2 THR A 73 0.251 -3.584 -8.324 1.00 71.12 C ATOM 0 H THR A 73 -1.008 -4.082 -4.563 1.00 14.51 H new ATOM 0 HA THR A 73 -2.102 -3.357 -7.124 1.00 60.41 H new ATOM 0 HB THR A 73 0.513 -4.807 -6.591 1.00 3.34 H new ATOM 0 HG1 THR A 73 1.399 -2.656 -6.215 1.00 4.15 H new ATOM 0 HG21 THR A 73 1.320 -3.434 -8.475 1.00 71.12 H new ATOM 0 HG22 THR A 73 -0.088 -4.419 -8.937 1.00 71.12 H new ATOM 0 HG23 THR A 73 -0.287 -2.681 -8.611 1.00 71.12 H new ATOM 939 N GLY A 83 0.746 -10.834 -2.878 1.00 52.12 N ATOM 940 CA GLY A 83 0.804 -9.896 -1.757 1.00 3.44 C ATOM 941 C GLY A 83 1.758 -8.749 -2.067 1.00 62.53 C ATOM 942 O GLY A 83 2.621 -8.410 -1.270 1.00 12.11 O ATOM 0 HA2 GLY A 83 -0.192 -9.503 -1.553 1.00 3.44 H new ATOM 0 HA3 GLY A 83 1.132 -10.416 -0.857 1.00 3.44 H new ATOM 946 N THR A 84 1.608 -8.171 -3.261 1.00 71.25 N ATOM 947 CA THR A 84 2.400 -7.017 -3.723 1.00 44.24 C ATOM 948 C THR A 84 1.531 -5.749 -3.637 1.00 20.21 C ATOM 949 O THR A 84 0.338 -5.799 -3.967 1.00 12.33 O ATOM 950 CB THR A 84 2.878 -7.249 -5.195 1.00 31.00 C ATOM 951 OG1 THR A 84 3.528 -8.528 -5.283 1.00 71.42 O ATOM 952 CG2 THR A 84 3.846 -6.155 -5.691 1.00 30.12 C ATOM 0 H THR A 84 0.925 -8.492 -3.947 1.00 71.25 H new ATOM 0 HA THR A 84 3.280 -6.898 -3.091 1.00 44.24 H new ATOM 0 HB THR A 84 1.994 -7.212 -5.832 1.00 31.00 H new ATOM 0 HG1 THR A 84 3.828 -8.680 -6.203 1.00 71.42 H new ATOM 0 HG21 THR A 84 4.143 -6.370 -6.718 1.00 30.12 H new ATOM 0 HG22 THR A 84 3.350 -5.185 -5.652 1.00 30.12 H new ATOM 0 HG23 THR A 84 4.730 -6.136 -5.054 1.00 30.12 H new ATOM 960 N ALA A 85 2.124 -4.625 -3.198 1.00 24.53 N ATOM 961 CA ALA A 85 1.385 -3.369 -2.983 1.00 35.31 C ATOM 962 C ALA A 85 2.252 -2.135 -3.278 1.00 34.12 C ATOM 963 O ALA A 85 3.415 -2.071 -2.879 1.00 72.03 O ATOM 964 CB ALA A 85 0.846 -3.319 -1.550 1.00 71.32 C ATOM 0 H ALA A 85 3.119 -4.561 -2.984 1.00 24.53 H new ATOM 0 HA ALA A 85 0.549 -3.349 -3.682 1.00 35.31 H new ATOM 0 HB1 ALA A 85 0.301 -2.387 -1.399 1.00 71.32 H new ATOM 0 HB2 ALA A 85 0.176 -4.163 -1.384 1.00 71.32 H new ATOM 0 HB3 ALA A 85 1.677 -3.371 -0.847 1.00 71.32 H new ATOM 970 N ASP A 86 1.655 -1.157 -3.979 1.00 13.34 N ATOM 971 CA ASP A 86 2.281 0.145 -4.263 1.00 32.23 C ATOM 972 C ASP A 86 2.187 1.023 -3.011 1.00 43.03 C ATOM 973 O ASP A 86 1.093 1.180 -2.468 1.00 12.42 O ATOM 974 CB ASP A 86 1.548 0.870 -5.428 1.00 2.34 C ATOM 975 CG ASP A 86 1.439 0.062 -6.730 1.00 1.43 C ATOM 976 OD1 ASP A 86 2.473 -0.429 -7.220 1.00 15.55 O ATOM 977 OD2 ASP A 86 0.314 -0.076 -7.278 1.00 52.32 O ATOM 0 H ASP A 86 0.716 -1.249 -4.368 1.00 13.34 H new ATOM 0 HA ASP A 86 3.320 -0.023 -4.546 1.00 32.23 H new ATOM 0 HB2 ASP A 86 0.544 1.134 -5.097 1.00 2.34 H new ATOM 0 HB3 ASP A 86 2.069 1.803 -5.640 1.00 2.34 H new ATOM 982 N ILE A 87 3.303 1.604 -2.542 1.00 44.21 N ATOM 983 CA ILE A 87 3.266 2.463 -1.339 1.00 71.34 C ATOM 984 C ILE A 87 3.216 3.946 -1.737 1.00 75.53 C ATOM 985 O ILE A 87 3.994 4.417 -2.591 1.00 22.22 O ATOM 986 CB ILE A 87 4.465 2.184 -0.366 1.00 24.34 C ATOM 987 CG1 ILE A 87 5.829 2.341 -1.086 1.00 53.01 C ATOM 988 CG2 ILE A 87 4.322 0.788 0.263 1.00 23.13 C ATOM 989 CD1 ILE A 87 7.056 2.071 -0.253 1.00 62.52 C ATOM 0 H ILE A 87 4.226 1.501 -2.964 1.00 44.21 H new ATOM 0 HA ILE A 87 2.355 2.214 -0.794 1.00 71.34 H new ATOM 0 HB ILE A 87 4.438 2.926 0.432 1.00 24.34 H new ATOM 0 HG12 ILE A 87 5.843 1.669 -1.944 1.00 53.01 H new ATOM 0 HG13 ILE A 87 5.896 3.357 -1.475 1.00 53.01 H new ATOM 0 HG21 ILE A 87 5.159 0.605 0.936 1.00 23.13 H new ATOM 0 HG22 ILE A 87 3.388 0.735 0.822 1.00 23.13 H new ATOM 0 HG23 ILE A 87 4.317 0.033 -0.523 1.00 23.13 H new ATOM 0 HD11 ILE A 87 7.948 2.212 -0.863 1.00 62.52 H new ATOM 0 HD12 ILE A 87 7.081 2.760 0.592 1.00 62.52 H new ATOM 0 HD13 ILE A 87 7.027 1.046 0.116 1.00 62.52 H new ATOM 1001 N TYR A 88 2.300 4.678 -1.086 1.00 34.41 N ATOM 1002 CA TYR A 88 1.998 6.075 -1.404 1.00 2.44 C ATOM 1003 C TYR A 88 2.066 6.940 -0.147 1.00 73.20 C ATOM 1004 O TYR A 88 1.559 6.571 0.920 1.00 43.43 O ATOM 1005 CB TYR A 88 0.608 6.198 -2.077 1.00 71.15 C ATOM 1006 CG TYR A 88 0.607 5.857 -3.579 1.00 21.55 C ATOM 1007 CD1 TYR A 88 0.602 4.540 -4.024 1.00 64.24 C ATOM 1008 CD2 TYR A 88 0.609 6.866 -4.551 1.00 24.14 C ATOM 1009 CE1 TYR A 88 0.596 4.239 -5.370 1.00 50.43 C ATOM 1010 CE2 TYR A 88 0.603 6.565 -5.896 1.00 35.32 C ATOM 1011 CZ TYR A 88 0.595 5.248 -6.300 1.00 64.30 C ATOM 1012 OH TYR A 88 0.606 4.940 -7.644 1.00 74.35 O ATOM 0 H TYR A 88 1.743 4.309 -0.315 1.00 34.41 H new ATOM 0 HA TYR A 88 2.749 6.433 -2.108 1.00 2.44 H new ATOM 0 HB2 TYR A 88 -0.092 5.538 -1.565 1.00 71.15 H new ATOM 0 HB3 TYR A 88 0.241 7.216 -1.946 1.00 71.15 H new ATOM 0 HD1 TYR A 88 0.603 3.737 -3.302 1.00 64.24 H new ATOM 0 HD2 TYR A 88 0.615 7.900 -4.240 1.00 24.14 H new ATOM 0 HE1 TYR A 88 0.592 3.208 -5.692 1.00 50.43 H new ATOM 0 HE2 TYR A 88 0.605 7.358 -6.630 1.00 35.32 H new ATOM 0 HH TYR A 88 0.603 5.767 -8.169 1.00 74.35 H new ATOM 1022 N LYS A 89 2.682 8.103 -0.332 1.00 41.42 N ATOM 1023 CA LYS A 89 2.938 9.102 0.698 1.00 73.13 C ATOM 1024 C LYS A 89 2.095 10.339 0.334 1.00 15.54 C ATOM 1025 O LYS A 89 2.218 10.852 -0.787 1.00 71.02 O ATOM 1026 CB LYS A 89 4.474 9.414 0.710 1.00 23.20 C ATOM 1027 CG LYS A 89 5.084 9.705 2.097 1.00 53.32 C ATOM 1028 CD LYS A 89 4.565 11.008 2.723 1.00 64.04 C ATOM 1029 CE LYS A 89 4.996 11.173 4.188 1.00 35.42 C ATOM 1030 NZ LYS A 89 4.492 10.062 5.037 1.00 0.22 N ATOM 0 H LYS A 89 3.032 8.387 -1.247 1.00 41.42 H new ATOM 0 HA LYS A 89 2.663 8.764 1.697 1.00 73.13 H new ATOM 0 HB2 LYS A 89 5.002 8.567 0.271 1.00 23.20 H new ATOM 0 HB3 LYS A 89 4.657 10.273 0.065 1.00 23.20 H new ATOM 0 HG2 LYS A 89 4.862 8.874 2.766 1.00 53.32 H new ATOM 0 HG3 LYS A 89 6.169 9.760 2.006 1.00 53.32 H new ATOM 0 HD2 LYS A 89 4.930 11.856 2.143 1.00 64.04 H new ATOM 0 HD3 LYS A 89 3.477 11.027 2.664 1.00 64.04 H new ATOM 0 HE2 LYS A 89 6.084 11.210 4.245 1.00 35.42 H new ATOM 0 HE3 LYS A 89 4.624 12.123 4.572 1.00 35.42 H new ATOM 0 HZ1 LYS A 89 4.529 10.345 6.037 1.00 0.22 H new ATOM 0 HZ2 LYS A 89 3.510 9.843 4.775 1.00 0.22 H new ATOM 0 HZ3 LYS A 89 5.084 9.219 4.894 1.00 0.22 H new ATOM 1044 N LYS A 90 1.238 10.796 1.259 1.00 52.43 N ATOM 1045 CA LYS A 90 0.234 11.832 0.961 1.00 73.12 C ATOM 1046 C LYS A 90 0.883 13.218 0.775 1.00 52.32 C ATOM 1047 O LYS A 90 1.720 13.635 1.590 1.00 72.24 O ATOM 1048 CB LYS A 90 -0.846 11.898 2.082 1.00 22.15 C ATOM 1049 CG LYS A 90 -2.196 12.498 1.611 1.00 34.31 C ATOM 1050 CD LYS A 90 -3.190 12.764 2.762 1.00 74.32 C ATOM 1051 CE LYS A 90 -2.765 13.953 3.633 1.00 32.20 C ATOM 1052 NZ LYS A 90 -2.713 15.212 2.854 1.00 21.23 N ATOM 0 H LYS A 90 1.219 10.464 2.223 1.00 52.43 H new ATOM 0 HA LYS A 90 -0.245 11.553 0.023 1.00 73.12 H new ATOM 0 HB2 LYS A 90 -1.020 10.893 2.467 1.00 22.15 H new ATOM 0 HB3 LYS A 90 -0.462 12.495 2.910 1.00 22.15 H new ATOM 0 HG2 LYS A 90 -2.004 13.433 1.084 1.00 34.31 H new ATOM 0 HG3 LYS A 90 -2.656 11.817 0.895 1.00 34.31 H new ATOM 0 HD2 LYS A 90 -4.180 12.955 2.348 1.00 74.32 H new ATOM 0 HD3 LYS A 90 -3.271 11.872 3.383 1.00 74.32 H new ATOM 0 HE2 LYS A 90 -3.465 14.066 4.461 1.00 32.20 H new ATOM 0 HE3 LYS A 90 -1.786 13.754 4.068 1.00 32.20 H new ATOM 0 HZ1 LYS A 90 -2.692 16.023 3.505 1.00 21.23 H new ATOM 0 HZ2 LYS A 90 -1.857 15.220 2.264 1.00 21.23 H new ATOM 0 HZ3 LYS A 90 -3.554 15.279 2.246 1.00 21.23 H new ATOM 1066 N LYS A 91 0.497 13.899 -0.317 1.00 23.25 N ATOM 1067 CA LYS A 91 0.886 15.287 -0.586 1.00 43.13 C ATOM 1068 C LYS A 91 0.295 16.233 0.480 1.00 54.45 C ATOM 1069 O LYS A 91 -0.862 16.072 0.894 1.00 1.31 O ATOM 1070 CB LYS A 91 0.391 15.738 -1.980 1.00 54.41 C ATOM 1071 CG LYS A 91 0.987 14.991 -3.189 1.00 72.21 C ATOM 1072 CD LYS A 91 0.487 15.615 -4.515 1.00 24.41 C ATOM 1073 CE LYS A 91 1.043 14.944 -5.774 1.00 52.14 C ATOM 1074 NZ LYS A 91 0.605 13.538 -5.889 1.00 43.54 N ATOM 0 H LYS A 91 -0.098 13.496 -1.041 1.00 23.25 H new ATOM 0 HA LYS A 91 1.975 15.334 -0.556 1.00 43.13 H new ATOM 0 HB2 LYS A 91 -0.693 15.629 -2.010 1.00 54.41 H new ATOM 0 HB3 LYS A 91 0.607 16.800 -2.093 1.00 54.41 H new ATOM 0 HG2 LYS A 91 2.075 15.033 -3.149 1.00 72.21 H new ATOM 0 HG3 LYS A 91 0.707 13.939 -3.147 1.00 72.21 H new ATOM 0 HD2 LYS A 91 -0.601 15.563 -4.540 1.00 24.41 H new ATOM 0 HD3 LYS A 91 0.756 16.671 -4.531 1.00 24.41 H new ATOM 0 HE2 LYS A 91 0.718 15.498 -6.654 1.00 52.14 H new ATOM 0 HE3 LYS A 91 2.132 14.984 -5.756 1.00 52.14 H new ATOM 0 HZ1 LYS A 91 0.540 13.276 -6.893 1.00 43.54 H new ATOM 0 HZ2 LYS A 91 1.293 12.920 -5.413 1.00 43.54 H new ATOM 0 HZ3 LYS A 91 -0.327 13.427 -5.441 1.00 43.54 H new