USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 173 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 Single : A 37 SER OG : rot 180:sc= 0.0108 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 138:sc= -1.25 (180deg=-3.61!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -25:sc= 0.7 USER MOD Single : A 63 SER OG : rot -49:sc= 0.0667 USER MOD Single : A 66 GLN : amide:sc= -2.57! K(o=-2.6!,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 37 1.388 -5.054 -2.307 1.00 0.00 N ATOM 2 CA SER A 37 2.311 -4.938 -3.424 1.00 0.00 C ATOM 3 C SER A 37 3.748 -4.838 -2.907 1.00 0.00 C ATOM 4 O SER A 37 3.985 -4.921 -1.703 1.00 0.00 O ATOM 5 CB SER A 37 1.974 -3.724 -4.292 1.00 0.00 C ATOM 6 OG SER A 37 2.371 -3.911 -5.648 1.00 0.00 O ATOM 0 HA SER A 37 2.215 -5.831 -4.042 1.00 0.00 H new ATOM 0 HB2 SER A 37 0.901 -3.535 -4.251 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.469 -2.841 -3.888 1.00 0.00 H new ATOM 0 HG SER A 37 2.137 -3.115 -6.170 1.00 0.00 H new ATOM 12 N CYS A 38 4.669 -4.663 -3.843 1.00 0.00 N ATOM 13 CA CYS A 38 6.076 -4.552 -3.497 1.00 0.00 C ATOM 14 C CYS A 38 6.750 -3.634 -4.519 1.00 0.00 C ATOM 15 O CYS A 38 7.094 -2.489 -4.237 1.00 0.00 O ATOM 16 CB CYS A 38 6.751 -5.923 -3.429 1.00 0.00 C ATOM 17 SG CYS A 38 8.386 -5.932 -2.607 1.00 0.00 S ATOM 0 H CYS A 38 4.469 -4.595 -4.841 1.00 0.00 H new ATOM 0 HA CYS A 38 6.176 -4.121 -2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.091 -6.612 -2.902 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.867 -6.306 -4.443 1.00 0.00 H new ATOM 22 N CYS A 39 6.932 -4.172 -5.727 1.00 0.00 N ATOM 23 CA CYS A 39 7.555 -3.436 -6.810 1.00 0.00 C ATOM 24 C CYS A 39 6.967 -3.889 -8.138 1.00 0.00 C ATOM 25 O CYS A 39 6.673 -5.073 -8.282 1.00 0.00 O ATOM 26 CB CYS A 39 9.063 -3.665 -6.777 1.00 0.00 C ATOM 27 SG CYS A 39 9.379 -5.446 -6.692 1.00 0.00 S ATOM 0 H CYS A 39 6.652 -5.122 -5.973 1.00 0.00 H new ATOM 0 HA CYS A 39 7.363 -2.369 -6.693 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.529 -3.241 -7.666 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.503 -3.162 -5.916 1.00 0.00 H new ATOM 32 N PRO A 40 6.803 -2.932 -9.091 1.00 0.00 N ATOM 33 CA PRO A 40 6.249 -3.260 -10.393 1.00 0.00 C ATOM 34 C PRO A 40 7.276 -3.995 -11.257 1.00 0.00 C ATOM 35 O PRO A 40 7.107 -4.104 -12.470 1.00 0.00 O ATOM 36 CB PRO A 40 5.819 -1.928 -10.985 1.00 0.00 C ATOM 37 CG PRO A 40 6.566 -0.862 -10.200 1.00 0.00 C ATOM 38 CD PRO A 40 7.141 -1.518 -8.955 1.00 0.00 C ATOM 0 HA PRO A 40 5.403 -3.944 -10.329 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.064 -1.875 -12.046 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.741 -1.792 -10.899 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.362 -0.429 -10.806 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.895 -0.048 -9.927 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.220 -1.373 -8.893 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.710 -1.093 -8.049 1.00 0.00 H new ATOM 46 N CYS A 41 8.319 -4.479 -10.598 1.00 0.00 N ATOM 47 CA CYS A 41 9.373 -5.199 -11.291 1.00 0.00 C ATOM 48 C CYS A 41 9.373 -6.646 -10.793 1.00 0.00 C ATOM 49 O CYS A 41 10.301 -7.403 -11.075 1.00 0.00 O ATOM 50 CB CYS A 41 10.736 -4.529 -11.100 1.00 0.00 C ATOM 51 SG CYS A 41 11.910 -5.463 -10.052 1.00 0.00 S ATOM 0 H CYS A 41 8.456 -4.386 -9.592 1.00 0.00 H new ATOM 0 HA CYS A 41 9.182 -5.185 -12.364 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.189 -4.374 -12.079 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.582 -3.544 -10.660 1.00 0.00 H new ATOM 56 N CYS A 42 8.324 -6.986 -10.059 1.00 0.00 N ATOM 57 CA CYS A 42 8.191 -8.328 -9.519 1.00 0.00 C ATOM 58 C CYS A 42 6.701 -8.654 -9.403 1.00 0.00 C ATOM 59 O CYS A 42 5.863 -7.755 -9.407 1.00 0.00 O ATOM 60 CB CYS A 42 8.913 -8.472 -8.177 1.00 0.00 C ATOM 61 SG CYS A 42 10.721 -8.724 -8.301 1.00 0.00 S ATOM 0 H CYS A 42 7.558 -6.355 -9.825 1.00 0.00 H new ATOM 0 HA CYS A 42 8.667 -9.042 -10.191 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.725 -7.579 -7.582 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.479 -9.313 -7.636 1.00 0.00 H new ATOM 66 N PRO A 43 6.410 -9.979 -9.299 1.00 0.00 N ATOM 67 CA PRO A 43 5.035 -10.436 -9.183 1.00 0.00 C ATOM 68 C PRO A 43 4.486 -10.170 -7.779 1.00 0.00 C ATOM 69 O PRO A 43 5.249 -9.919 -6.848 1.00 0.00 O ATOM 70 CB PRO A 43 5.081 -11.914 -9.532 1.00 0.00 C ATOM 71 CG PRO A 43 6.534 -12.334 -9.379 1.00 0.00 C ATOM 72 CD PRO A 43 7.377 -11.073 -9.291 1.00 0.00 C ATOM 0 HA PRO A 43 4.357 -9.904 -9.850 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.436 -12.492 -8.870 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.730 -12.086 -10.549 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.663 -12.943 -8.484 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.846 -12.944 -10.227 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.980 -11.062 -8.383 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.066 -10.998 -10.132 1.00 0.00 H new ATOM 80 N SER A 44 3.167 -10.234 -7.673 1.00 0.00 N ATOM 81 CA SER A 44 2.507 -10.003 -6.399 1.00 0.00 C ATOM 82 C SER A 44 2.811 -11.152 -5.437 1.00 0.00 C ATOM 83 O SER A 44 1.902 -11.852 -4.992 1.00 0.00 O ATOM 84 CB SER A 44 0.996 -9.849 -6.582 1.00 0.00 C ATOM 85 OG SER A 44 0.673 -9.054 -7.720 1.00 0.00 O ATOM 0 H SER A 44 2.538 -10.442 -8.448 1.00 0.00 H new ATOM 0 HA SER A 44 2.891 -9.074 -5.978 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.542 -10.834 -6.688 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.567 -9.394 -5.689 1.00 0.00 H new ATOM 0 HG SER A 44 -0.301 -8.981 -7.803 1.00 0.00 H new ATOM 91 N GLY A 45 4.093 -11.313 -5.143 1.00 0.00 N ATOM 92 CA GLY A 45 4.528 -12.365 -4.241 1.00 0.00 C ATOM 93 C GLY A 45 6.050 -12.359 -4.084 1.00 0.00 C ATOM 94 O GLY A 45 6.581 -11.729 -3.171 1.00 0.00 O ATOM 0 H GLY A 45 4.845 -10.732 -5.514 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.058 -12.231 -3.267 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.202 -13.333 -4.622 1.00 0.00 H new ATOM 98 N CYS A 46 6.709 -13.067 -4.989 1.00 0.00 N ATOM 99 CA CYS A 46 8.160 -13.150 -4.962 1.00 0.00 C ATOM 100 C CYS A 46 8.604 -13.340 -3.511 1.00 0.00 C ATOM 101 O CYS A 46 8.741 -12.369 -2.769 1.00 0.00 O ATOM 102 CB CYS A 46 8.809 -11.921 -5.602 1.00 0.00 C ATOM 103 SG CYS A 46 10.637 -11.969 -5.674 1.00 0.00 S ATOM 0 H CYS A 46 6.266 -13.588 -5.745 1.00 0.00 H new ATOM 0 HA CYS A 46 8.489 -14.003 -5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.422 -11.809 -6.615 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.504 -11.035 -5.045 1.00 0.00 H new ATOM 108 N THR A 47 8.815 -14.598 -3.150 1.00 0.00 N ATOM 109 CA THR A 47 9.240 -14.927 -1.801 1.00 0.00 C ATOM 110 C THR A 47 10.581 -14.259 -1.485 1.00 0.00 C ATOM 111 O THR A 47 10.991 -14.198 -0.327 1.00 0.00 O ATOM 112 CB THR A 47 9.277 -16.451 -1.675 1.00 0.00 C ATOM 113 OG1 THR A 47 8.242 -16.748 -0.741 1.00 0.00 O ATOM 114 CG2 THR A 47 10.550 -16.952 -0.991 1.00 0.00 C ATOM 0 H THR A 47 8.699 -15.401 -3.769 1.00 0.00 H new ATOM 0 HA THR A 47 8.538 -14.542 -1.061 1.00 0.00 H new ATOM 0 HB THR A 47 9.197 -16.898 -2.666 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.195 -17.717 -0.602 1.00 0.00 H new ATOM 0 HG21 THR A 47 10.525 -18.040 -0.927 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.420 -16.642 -1.570 1.00 0.00 H new ATOM 0 HG23 THR A 47 10.614 -16.531 0.012 1.00 0.00 H new ATOM 122 N LYS A 48 11.226 -13.776 -2.537 1.00 0.00 N ATOM 123 CA LYS A 48 12.512 -13.115 -2.387 1.00 0.00 C ATOM 124 C LYS A 48 12.295 -11.712 -1.816 1.00 0.00 C ATOM 125 O LYS A 48 13.026 -11.245 -0.946 1.00 0.00 O ATOM 126 CB LYS A 48 13.278 -13.129 -3.712 1.00 0.00 C ATOM 127 CG LYS A 48 14.371 -14.198 -3.701 1.00 0.00 C ATOM 128 CD LYS A 48 15.693 -13.637 -4.227 1.00 0.00 C ATOM 129 CE LYS A 48 16.404 -14.654 -5.122 1.00 0.00 C ATOM 130 NZ LYS A 48 15.454 -15.246 -6.089 1.00 0.00 N ATOM 0 H LYS A 48 10.883 -13.829 -3.496 1.00 0.00 H new ATOM 0 HA LYS A 48 13.139 -13.655 -1.677 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.587 -13.318 -4.534 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.723 -12.150 -3.889 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.509 -14.572 -2.686 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.062 -15.045 -4.314 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.506 -12.722 -4.788 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.338 -13.371 -3.390 1.00 0.00 H new ATOM 0 HE2 LYS A 48 17.221 -14.169 -5.656 1.00 0.00 H new ATOM 0 HE3 LYS A 48 16.846 -15.440 -4.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 15.908 -15.317 -7.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.176 -16.195 -5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 14.610 -14.643 -6.160 1.00 0.00 H new ATOM 144 N CYS A 49 11.260 -11.046 -2.333 1.00 0.00 N ATOM 145 CA CYS A 49 10.916 -9.706 -1.900 1.00 0.00 C ATOM 146 C CYS A 49 10.169 -9.774 -0.576 1.00 0.00 C ATOM 147 O CYS A 49 9.894 -8.724 0.003 1.00 0.00 O ATOM 148 CB CYS A 49 10.065 -9.030 -2.971 1.00 0.00 C ATOM 149 SG CYS A 49 11.163 -8.199 -4.147 1.00 0.00 S ATOM 0 H CYS A 49 10.647 -11.423 -3.056 1.00 0.00 H new ATOM 0 HA CYS A 49 11.822 -9.118 -1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.449 -9.768 -3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.386 -8.310 -2.515 1.00 0.00 H new ATOM 154 N ALA A 50 9.857 -10.982 -0.130 1.00 0.00 N ATOM 155 CA ALA A 50 9.143 -11.155 1.123 1.00 0.00 C ATOM 156 C ALA A 50 10.055 -10.757 2.285 1.00 0.00 C ATOM 157 O ALA A 50 9.584 -10.516 3.395 1.00 0.00 O ATOM 158 CB ALA A 50 8.650 -12.599 1.235 1.00 0.00 C ATOM 0 H ALA A 50 10.086 -11.850 -0.614 1.00 0.00 H new ATOM 0 HA ALA A 50 8.266 -10.508 1.157 1.00 0.00 H new ATOM 0 HB1 ALA A 50 8.114 -12.729 2.175 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.982 -12.821 0.403 1.00 0.00 H new ATOM 0 HB3 ALA A 50 9.502 -13.278 1.207 1.00 0.00 H new ATOM 164 N SER A 51 11.345 -10.700 1.989 1.00 0.00 N ATOM 165 CA SER A 51 12.329 -10.337 2.995 1.00 0.00 C ATOM 166 C SER A 51 12.363 -8.816 3.167 1.00 0.00 C ATOM 167 O SER A 51 12.971 -8.308 4.108 1.00 0.00 O ATOM 168 CB SER A 51 13.717 -10.860 2.624 1.00 0.00 C ATOM 169 OG SER A 51 14.403 -11.399 3.750 1.00 0.00 O ATOM 0 H SER A 51 11.732 -10.899 1.066 1.00 0.00 H new ATOM 0 HA SER A 51 12.039 -10.798 3.939 1.00 0.00 H new ATOM 0 HB2 SER A 51 13.622 -11.628 1.856 1.00 0.00 H new ATOM 0 HB3 SER A 51 14.306 -10.050 2.194 1.00 0.00 H new ATOM 0 HG SER A 51 15.285 -11.724 3.471 1.00 0.00 H new ATOM 175 N GLY A 52 11.704 -8.133 2.242 1.00 0.00 N ATOM 176 CA GLY A 52 11.652 -6.682 2.280 1.00 0.00 C ATOM 177 C GLY A 52 12.133 -6.082 0.957 1.00 0.00 C ATOM 178 O GLY A 52 12.874 -5.100 0.950 1.00 0.00 O ATOM 0 H GLY A 52 11.202 -8.558 1.462 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.632 -6.356 2.482 1.00 0.00 H new ATOM 0 HA3 GLY A 52 12.272 -6.313 3.097 1.00 0.00 H new ATOM 182 N CYS A 53 11.693 -6.698 -0.130 1.00 0.00 N ATOM 183 CA CYS A 53 12.069 -6.237 -1.456 1.00 0.00 C ATOM 184 C CYS A 53 13.588 -6.361 -1.594 1.00 0.00 C ATOM 185 O CYS A 53 14.336 -5.650 -0.924 1.00 0.00 O ATOM 186 CB CYS A 53 11.588 -4.808 -1.716 1.00 0.00 C ATOM 187 SG CYS A 53 11.783 -4.235 -3.443 1.00 0.00 S ATOM 0 H CYS A 53 11.079 -7.513 -0.120 1.00 0.00 H new ATOM 0 HA CYS A 53 11.584 -6.857 -2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.535 -4.738 -1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.134 -4.131 -1.059 1.00 0.00 H new ATOM 192 N VAL A 54 13.998 -7.268 -2.468 1.00 0.00 N ATOM 193 CA VAL A 54 15.414 -7.494 -2.702 1.00 0.00 C ATOM 194 C VAL A 54 15.889 -6.590 -3.842 1.00 0.00 C ATOM 195 O VAL A 54 17.045 -6.619 -4.257 1.00 0.00 O ATOM 196 CB VAL A 54 15.670 -8.979 -2.972 1.00 0.00 C ATOM 197 CG1 VAL A 54 14.478 -9.830 -2.526 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.995 -9.220 -4.447 1.00 0.00 C ATOM 0 H VAL A 54 13.375 -7.855 -3.023 1.00 0.00 H new ATOM 0 HA VAL A 54 15.993 -7.233 -1.816 1.00 0.00 H new ATOM 0 HB VAL A 54 16.537 -9.282 -2.385 1.00 0.00 H new ATOM 0 HG11 VAL A 54 14.685 -10.881 -2.729 1.00 0.00 H new ATOM 0 HG12 VAL A 54 14.312 -9.692 -1.458 1.00 0.00 H new ATOM 0 HG13 VAL A 54 13.587 -9.524 -3.074 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.173 -10.283 -4.612 1.00 0.00 H new ATOM 0 HG22 VAL A 54 15.157 -8.893 -5.062 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.887 -8.657 -4.720 1.00 0.00 H new ATOM 208 N CYS A 55 14.956 -5.775 -4.342 1.00 0.00 N ATOM 209 CA CYS A 55 15.242 -4.853 -5.422 1.00 0.00 C ATOM 210 C CYS A 55 15.648 -3.504 -4.847 1.00 0.00 C ATOM 211 O CYS A 55 16.153 -2.669 -5.596 1.00 0.00 O ATOM 212 CB CYS A 55 14.009 -4.714 -6.310 1.00 0.00 C ATOM 213 SG CYS A 55 13.167 -6.316 -6.388 1.00 0.00 S ATOM 0 H CYS A 55 13.993 -5.742 -4.007 1.00 0.00 H new ATOM 0 HA CYS A 55 16.066 -5.233 -6.026 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.338 -3.954 -5.909 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.298 -4.390 -7.310 1.00 0.00 H new ATOM 218 N LYS A 56 15.426 -3.316 -3.555 1.00 0.00 N ATOM 219 CA LYS A 56 15.778 -2.063 -2.910 1.00 0.00 C ATOM 220 C LYS A 56 17.229 -1.711 -3.242 1.00 0.00 C ATOM 221 O LYS A 56 17.624 -0.550 -3.162 1.00 0.00 O ATOM 222 CB LYS A 56 15.490 -2.133 -1.408 1.00 0.00 C ATOM 223 CG LYS A 56 14.787 -0.865 -0.924 1.00 0.00 C ATOM 224 CD LYS A 56 14.843 -0.755 0.601 1.00 0.00 C ATOM 225 CE LYS A 56 13.864 -1.730 1.258 1.00 0.00 C ATOM 226 NZ LYS A 56 14.419 -2.246 2.529 1.00 0.00 N ATOM 0 H LYS A 56 15.007 -4.011 -2.937 1.00 0.00 H new ATOM 0 HA LYS A 56 15.158 -1.252 -3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 56 14.868 -3.002 -1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 56 16.423 -2.267 -0.861 1.00 0.00 H new ATOM 0 HG2 LYS A 56 15.258 0.010 -1.373 1.00 0.00 H new ATOM 0 HG3 LYS A 56 13.748 -0.872 -1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 56 15.856 -0.963 0.947 1.00 0.00 H new ATOM 0 HD3 LYS A 56 14.605 0.264 0.905 1.00 0.00 H new ATOM 0 HE2 LYS A 56 12.914 -1.229 1.446 1.00 0.00 H new ATOM 0 HE3 LYS A 56 13.658 -2.559 0.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 13.741 -2.906 2.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.314 -2.742 2.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.593 -1.453 3.179 1.00 0.00 H new ATOM 240 N GLY A 57 17.983 -2.737 -3.608 1.00 0.00 N ATOM 241 CA GLY A 57 19.382 -2.553 -3.953 1.00 0.00 C ATOM 242 C GLY A 57 19.586 -2.614 -5.468 1.00 0.00 C ATOM 243 O GLY A 57 19.385 -1.621 -6.165 1.00 0.00 O ATOM 0 H GLY A 57 17.651 -3.699 -3.673 1.00 0.00 H new ATOM 0 HA2 GLY A 57 19.730 -1.592 -3.574 1.00 0.00 H new ATOM 0 HA3 GLY A 57 19.984 -3.323 -3.470 1.00 0.00 H new ATOM 247 N LYS A 58 19.984 -3.789 -5.933 1.00 0.00 N ATOM 248 CA LYS A 58 20.217 -3.993 -7.352 1.00 0.00 C ATOM 249 C LYS A 58 18.898 -3.834 -8.110 1.00 0.00 C ATOM 250 O LYS A 58 17.866 -3.539 -7.510 1.00 0.00 O ATOM 251 CB LYS A 58 20.907 -5.337 -7.594 1.00 0.00 C ATOM 252 CG LYS A 58 20.033 -6.497 -7.112 1.00 0.00 C ATOM 253 CD LYS A 58 20.891 -7.678 -6.656 1.00 0.00 C ATOM 254 CE LYS A 58 21.722 -7.308 -5.425 1.00 0.00 C ATOM 255 NZ LYS A 58 23.136 -7.704 -5.616 1.00 0.00 N ATOM 0 H LYS A 58 20.151 -4.610 -5.351 1.00 0.00 H new ATOM 0 HA LYS A 58 20.900 -3.236 -7.738 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.120 -5.454 -8.657 1.00 0.00 H new ATOM 0 HB3 LYS A 58 21.864 -5.357 -7.073 1.00 0.00 H new ATOM 0 HG2 LYS A 58 19.401 -6.163 -6.289 1.00 0.00 H new ATOM 0 HG3 LYS A 58 19.369 -6.815 -7.916 1.00 0.00 H new ATOM 0 HD2 LYS A 58 20.251 -8.529 -6.425 1.00 0.00 H new ATOM 0 HD3 LYS A 58 21.552 -7.987 -7.466 1.00 0.00 H new ATOM 0 HE2 LYS A 58 21.660 -6.235 -5.246 1.00 0.00 H new ATOM 0 HE3 LYS A 58 21.316 -7.802 -4.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 23.686 -7.446 -4.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 23.192 -8.732 -5.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 23.525 -7.213 -6.446 1.00 0.00 H new ATOM 269 N THR A 59 18.974 -4.036 -9.416 1.00 0.00 N ATOM 270 CA THR A 59 17.798 -3.918 -10.262 1.00 0.00 C ATOM 271 C THR A 59 16.872 -5.117 -10.056 1.00 0.00 C ATOM 272 O THR A 59 15.952 -5.064 -9.242 1.00 0.00 O ATOM 273 CB THR A 59 18.270 -3.756 -11.708 1.00 0.00 C ATOM 274 OG1 THR A 59 18.235 -2.348 -11.930 1.00 0.00 O ATOM 275 CG2 THR A 59 17.269 -4.318 -12.719 1.00 0.00 C ATOM 0 H THR A 59 19.832 -4.281 -9.910 1.00 0.00 H new ATOM 0 HA THR A 59 17.207 -3.041 -9.998 1.00 0.00 H new ATOM 0 HB THR A 59 19.230 -4.256 -11.833 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.528 -2.154 -12.845 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.654 -4.177 -13.729 1.00 0.00 H new ATOM 0 HG22 THR A 59 17.122 -5.382 -12.532 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.317 -3.796 -12.617 1.00 0.00 H new ATOM 283 N CYS A 60 17.145 -6.172 -10.810 1.00 0.00 N ATOM 284 CA CYS A 60 16.348 -7.383 -10.721 1.00 0.00 C ATOM 285 C CYS A 60 16.866 -8.378 -11.761 1.00 0.00 C ATOM 286 O CYS A 60 16.317 -8.478 -12.858 1.00 0.00 O ATOM 287 CB CYS A 60 14.856 -7.092 -10.902 1.00 0.00 C ATOM 288 SG CYS A 60 13.747 -8.067 -9.821 1.00 0.00 S ATOM 0 H CYS A 60 17.908 -6.213 -11.486 1.00 0.00 H new ATOM 0 HA CYS A 60 16.449 -7.815 -9.726 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.682 -6.032 -10.716 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.587 -7.282 -11.941 1.00 0.00 H new ATOM 293 N ASP A 61 17.916 -9.090 -11.380 1.00 0.00 N ATOM 294 CA ASP A 61 18.515 -10.074 -12.267 1.00 0.00 C ATOM 295 C ASP A 61 18.640 -11.409 -11.530 1.00 0.00 C ATOM 296 O ASP A 61 18.084 -11.578 -10.446 1.00 0.00 O ATOM 297 CB ASP A 61 19.916 -9.641 -12.703 1.00 0.00 C ATOM 298 CG ASP A 61 20.924 -9.470 -11.565 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.633 -8.646 -10.669 1.00 0.00 O ATOM 300 OD2 ASP A 61 21.961 -10.164 -11.616 1.00 0.00 O ATOM 0 H ASP A 61 18.368 -9.006 -10.469 1.00 0.00 H new ATOM 0 HA ASP A 61 17.877 -10.169 -13.146 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.305 -10.378 -13.405 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.837 -8.697 -13.243 1.00 0.00 H new ATOM 305 N THR A 62 19.372 -12.323 -12.148 1.00 0.00 N ATOM 306 CA THR A 62 19.578 -13.637 -11.564 1.00 0.00 C ATOM 307 C THR A 62 20.252 -13.514 -10.196 1.00 0.00 C ATOM 308 O THR A 62 20.292 -14.477 -9.431 1.00 0.00 O ATOM 309 CB THR A 62 20.377 -14.478 -12.562 1.00 0.00 C ATOM 310 OG1 THR A 62 19.432 -15.425 -13.054 1.00 0.00 O ATOM 311 CG2 THR A 62 21.445 -15.337 -11.881 1.00 0.00 C ATOM 0 H THR A 62 19.830 -12.180 -13.048 1.00 0.00 H new ATOM 0 HA THR A 62 18.629 -14.140 -11.379 1.00 0.00 H new ATOM 0 HB THR A 62 20.850 -13.822 -13.292 1.00 0.00 H new ATOM 0 HG1 THR A 62 18.727 -15.560 -12.387 1.00 0.00 H new ATOM 0 HG21 THR A 62 21.983 -15.914 -12.634 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.145 -14.693 -11.349 1.00 0.00 H new ATOM 0 HG23 THR A 62 20.969 -16.017 -11.175 1.00 0.00 H new ATOM 319 N SER A 63 20.765 -12.322 -9.930 1.00 0.00 N ATOM 320 CA SER A 63 21.434 -12.060 -8.667 1.00 0.00 C ATOM 321 C SER A 63 20.565 -11.158 -7.790 1.00 0.00 C ATOM 322 O SER A 63 21.064 -10.515 -6.869 1.00 0.00 O ATOM 323 CB SER A 63 22.805 -11.420 -8.894 1.00 0.00 C ATOM 324 OG SER A 63 23.661 -11.578 -7.765 1.00 0.00 O ATOM 0 H SER A 63 20.731 -11.527 -10.568 1.00 0.00 H new ATOM 0 HA SER A 63 21.586 -13.011 -8.157 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.274 -11.868 -9.770 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.679 -10.359 -9.108 1.00 0.00 H new ATOM 0 HG SER A 63 23.183 -11.311 -6.952 1.00 0.00 H new ATOM 330 N CYS A 64 19.278 -11.140 -8.108 1.00 0.00 N ATOM 331 CA CYS A 64 18.334 -10.327 -7.360 1.00 0.00 C ATOM 332 C CYS A 64 17.155 -11.213 -6.953 1.00 0.00 C ATOM 333 O CYS A 64 17.041 -11.661 -5.815 1.00 0.00 O ATOM 334 CB CYS A 64 17.880 -9.105 -8.162 1.00 0.00 C ATOM 335 SG CYS A 64 17.012 -7.826 -7.185 1.00 0.00 S ATOM 0 H CYS A 64 18.868 -11.675 -8.873 1.00 0.00 H new ATOM 0 HA CYS A 64 18.817 -9.933 -6.466 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.753 -8.652 -8.633 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.222 -9.438 -8.964 1.00 0.00 H new ATOM 340 N CYS A 65 16.269 -11.455 -7.922 1.00 0.00 N ATOM 341 CA CYS A 65 15.097 -12.278 -7.703 1.00 0.00 C ATOM 342 C CYS A 65 15.053 -13.390 -8.740 1.00 0.00 C ATOM 343 O CYS A 65 14.436 -14.422 -8.477 1.00 0.00 O ATOM 344 CB CYS A 65 13.845 -11.409 -7.786 1.00 0.00 C ATOM 345 SG CYS A 65 13.944 -10.126 -6.513 1.00 0.00 S ATOM 0 H CYS A 65 16.350 -11.086 -8.869 1.00 0.00 H new ATOM 0 HA CYS A 65 15.142 -12.732 -6.713 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.764 -10.956 -8.774 1.00 0.00 H new ATOM 0 HB3 CYS A 65 12.952 -12.017 -7.641 1.00 0.00 H new ATOM 350 N GLN A 66 15.693 -13.168 -9.879 1.00 0.00 N ATOM 351 CA GLN A 66 15.711 -14.167 -10.935 1.00 0.00 C ATOM 352 C GLN A 66 16.709 -15.277 -10.598 1.00 0.00 C ATOM 353 O GLN A 66 17.160 -16.000 -11.485 1.00 0.00 O ATOM 354 CB GLN A 66 16.035 -13.529 -12.287 1.00 0.00 C ATOM 355 CG GLN A 66 15.482 -12.106 -12.368 1.00 0.00 C ATOM 356 CD GLN A 66 14.025 -12.055 -11.905 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.195 -12.863 -12.290 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.760 -11.065 -11.057 1.00 0.00 N ATOM 0 H GLN A 66 16.203 -12.311 -10.094 1.00 0.00 H new ATOM 0 HA GLN A 66 14.717 -14.609 -11.008 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.115 -13.512 -12.436 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.612 -14.134 -13.089 1.00 0.00 H new ATOM 0 HG2 GLN A 66 16.087 -11.442 -11.751 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.554 -11.742 -13.393 1.00 0.00 H new ATOM 0 HE21 GLN A 66 14.501 -10.423 -10.775 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.816 -10.948 -10.689 1.00 0.00 H new TER 367 GLN A 66 HETATM 368 CD CD A 101 10.156 -6.078 -4.294 1.00 0.00 CD HETATM 369 CD CD A 102 11.377 -9.635 -6.301 1.00 0.00 CD HETATM 370 CD CD A 103 11.161 -6.166 -8.034 1.00 0.00 CD HETATM 371 CD CD A 104 14.749 -7.899 -7.583 1.00 0.00 CD