USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 317 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 1 LYS N :NH3+ -175:sc= 0.708 (180deg=0.467) USER MOD Single : A 1 LYS NZ :NH3+ 141:sc= -0.296 (180deg=-1.5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -3.9! K(o=-3.9!,f=-4.6) USER MOD Single : B 21 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0998) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 27 HIS : no HD1:sc= -0.668 X(o=-0.67,f=-0.46) USER MOD Single : B 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 34 LYS NZ :NH3+ -162:sc=-0.00585 (180deg=-0.356) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -22.389 7.247 -6.402 1.00 1.61 N ATOM 2 CA LYS A 1 -23.209 8.487 -6.510 1.00 0.97 C ATOM 3 C LYS A 1 -22.758 9.289 -7.732 1.00 0.57 C ATOM 4 O LYS A 1 -23.558 9.900 -8.412 1.00 1.10 O ATOM 5 CB LYS A 1 -23.024 9.337 -5.247 1.00 1.90 C ATOM 6 CG LYS A 1 -23.840 8.738 -4.096 1.00 1.99 C ATOM 7 CD LYS A 1 -23.720 9.628 -2.843 1.00 2.41 C ATOM 8 CE LYS A 1 -24.737 10.776 -2.903 1.00 3.14 C ATOM 9 NZ LYS A 1 -26.110 10.225 -3.086 1.00 3.88 N ATOM 0 H1 LYS A 1 -22.749 6.659 -5.623 1.00 1.61 H new ATOM 0 H2 LYS A 1 -22.447 6.714 -7.293 1.00 1.61 H new ATOM 0 H3 LYS A 1 -21.398 7.501 -6.214 1.00 1.61 H new ATOM 0 HA LYS A 1 -24.260 8.219 -6.616 1.00 0.97 H new ATOM 0 HB2 LYS A 1 -21.969 9.377 -4.975 1.00 1.90 H new ATOM 0 HB3 LYS A 1 -23.343 10.362 -5.437 1.00 1.90 H new ATOM 0 HG2 LYS A 1 -24.886 8.649 -4.389 1.00 1.99 H new ATOM 0 HG3 LYS A 1 -23.484 7.732 -3.873 1.00 1.99 H new ATOM 0 HD2 LYS A 1 -23.889 9.030 -1.947 1.00 2.41 H new ATOM 0 HD3 LYS A 1 -22.710 10.032 -2.771 1.00 2.41 H new ATOM 0 HE2 LYS A 1 -24.690 11.364 -1.986 1.00 3.14 H new ATOM 0 HE3 LYS A 1 -24.492 11.448 -3.725 1.00 3.14 H new ATOM 0 HZ1 LYS A 1 -26.783 10.774 -2.514 1.00 3.88 H new ATOM 0 HZ2 LYS A 1 -26.378 10.286 -4.089 1.00 3.88 H new ATOM 0 HZ3 LYS A 1 -26.128 9.230 -2.782 1.00 3.88 H new ATOM 25 N VAL A 2 -21.482 9.300 -8.012 1.00 0.65 N ATOM 26 CA VAL A 2 -20.981 10.073 -9.184 1.00 0.45 C ATOM 27 C VAL A 2 -19.705 9.419 -9.724 1.00 0.47 C ATOM 28 O VAL A 2 -19.756 8.421 -10.414 1.00 0.88 O ATOM 29 CB VAL A 2 -20.707 11.523 -8.738 1.00 0.73 C ATOM 30 CG1 VAL A 2 -19.983 11.531 -7.370 1.00 1.03 C ATOM 31 CG2 VAL A 2 -19.875 12.287 -9.808 1.00 1.00 C ATOM 0 H VAL A 2 -20.765 8.807 -7.479 1.00 0.65 H new ATOM 0 HA VAL A 2 -21.724 10.078 -9.981 1.00 0.45 H new ATOM 0 HB VAL A 2 -21.662 12.037 -8.630 1.00 0.73 H new ATOM 0 HG11 VAL A 2 -19.794 12.560 -7.064 1.00 1.03 H new ATOM 0 HG12 VAL A 2 -20.608 11.040 -6.624 1.00 1.03 H new ATOM 0 HG13 VAL A 2 -19.036 10.999 -7.457 1.00 1.03 H new ATOM 0 HG21 VAL A 2 -19.696 13.307 -9.469 1.00 1.00 H new ATOM 0 HG22 VAL A 2 -18.921 11.781 -9.957 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -20.425 12.309 -10.749 1.00 1.00 H new ATOM 41 N GLY A 3 -18.565 9.968 -9.418 1.00 0.41 N ATOM 42 CA GLY A 3 -17.299 9.373 -9.917 1.00 0.54 C ATOM 43 C GLY A 3 -17.195 7.926 -9.445 1.00 0.41 C ATOM 44 O GLY A 3 -16.634 7.083 -10.120 1.00 0.45 O ATOM 0 H GLY A 3 -18.456 10.804 -8.843 1.00 0.41 H new ATOM 0 HA2 GLY A 3 -17.270 9.414 -11.006 1.00 0.54 H new ATOM 0 HA3 GLY A 3 -16.447 9.947 -9.553 1.00 0.54 H new ATOM 48 N PHE A 4 -17.736 7.621 -8.293 1.00 0.38 N ATOM 49 CA PHE A 4 -17.658 6.216 -7.796 1.00 0.44 C ATOM 50 C PHE A 4 -18.062 5.260 -8.923 1.00 0.47 C ATOM 51 O PHE A 4 -17.237 4.595 -9.516 1.00 0.68 O ATOM 52 CB PHE A 4 -18.606 6.008 -6.603 1.00 0.57 C ATOM 53 CG PHE A 4 -18.551 7.164 -5.617 1.00 0.70 C ATOM 54 CD1 PHE A 4 -17.403 7.967 -5.480 1.00 1.35 C ATOM 55 CD2 PHE A 4 -19.674 7.420 -4.819 1.00 1.56 C ATOM 56 CE1 PHE A 4 -17.394 9.016 -4.550 1.00 1.52 C ATOM 57 CE2 PHE A 4 -19.657 8.468 -3.894 1.00 1.74 C ATOM 58 CZ PHE A 4 -18.519 9.265 -3.760 1.00 1.26 C ATOM 0 H PHE A 4 -18.223 8.276 -7.682 1.00 0.38 H new ATOM 0 HA PHE A 4 -16.636 6.016 -7.475 1.00 0.44 H new ATOM 0 HB2 PHE A 4 -19.627 5.892 -6.968 1.00 0.57 H new ATOM 0 HB3 PHE A 4 -18.344 5.083 -6.090 1.00 0.57 H new ATOM 0 HD1 PHE A 4 -16.532 7.776 -6.089 1.00 1.35 H new ATOM 0 HD2 PHE A 4 -20.556 6.805 -4.919 1.00 1.56 H new ATOM 0 HE1 PHE A 4 -16.514 9.634 -4.444 1.00 1.52 H new ATOM 0 HE2 PHE A 4 -20.526 8.661 -3.282 1.00 1.74 H new ATOM 0 HZ PHE A 4 -18.508 10.075 -3.045 1.00 1.26 H new ATOM 68 N PHE A 5 -19.325 5.193 -9.222 1.00 0.45 N ATOM 69 CA PHE A 5 -19.790 4.288 -10.303 1.00 0.59 C ATOM 70 C PHE A 5 -19.018 4.589 -11.596 1.00 0.56 C ATOM 71 O PHE A 5 -18.637 3.696 -12.328 1.00 0.72 O ATOM 72 CB PHE A 5 -21.313 4.484 -10.490 1.00 0.72 C ATOM 73 CG PHE A 5 -21.618 5.475 -11.592 1.00 0.73 C ATOM 74 CD1 PHE A 5 -21.518 5.071 -12.924 1.00 1.48 C ATOM 75 CD2 PHE A 5 -22.002 6.783 -11.280 1.00 1.39 C ATOM 76 CE1 PHE A 5 -21.802 5.976 -13.953 1.00 1.65 C ATOM 77 CE2 PHE A 5 -22.287 7.690 -12.306 1.00 1.44 C ATOM 78 CZ PHE A 5 -22.187 7.286 -13.644 1.00 1.10 C ATOM 0 H PHE A 5 -20.060 5.730 -8.761 1.00 0.45 H new ATOM 0 HA PHE A 5 -19.602 3.247 -10.041 1.00 0.59 H new ATOM 0 HB2 PHE A 5 -21.777 3.526 -10.723 1.00 0.72 H new ATOM 0 HB3 PHE A 5 -21.753 4.832 -9.555 1.00 0.72 H new ATOM 0 HD1 PHE A 5 -21.221 4.060 -13.161 1.00 1.48 H new ATOM 0 HD2 PHE A 5 -22.078 7.092 -10.248 1.00 1.39 H new ATOM 0 HE1 PHE A 5 -21.724 5.664 -14.984 1.00 1.65 H new ATOM 0 HE2 PHE A 5 -22.584 8.701 -12.067 1.00 1.44 H new ATOM 0 HZ PHE A 5 -22.407 7.985 -14.437 1.00 1.10 H new ATOM 88 N LYS A 6 -18.799 5.843 -11.885 1.00 0.47 N ATOM 89 CA LYS A 6 -18.072 6.210 -13.135 1.00 0.55 C ATOM 90 C LYS A 6 -16.558 6.219 -12.907 1.00 0.47 C ATOM 91 O LYS A 6 -15.866 7.106 -13.363 1.00 0.56 O ATOM 92 CB LYS A 6 -18.520 7.605 -13.586 1.00 0.71 C ATOM 93 CG LYS A 6 -17.807 7.997 -14.912 1.00 1.24 C ATOM 94 CD LYS A 6 -18.834 8.411 -15.975 1.00 1.40 C ATOM 95 CE LYS A 6 -18.133 8.554 -17.323 1.00 1.81 C ATOM 96 NZ LYS A 6 -19.119 8.994 -18.349 1.00 2.26 N ATOM 0 H LYS A 6 -19.093 6.631 -11.308 1.00 0.47 H new ATOM 0 HA LYS A 6 -18.303 5.469 -13.901 1.00 0.55 H new ATOM 0 HB2 LYS A 6 -19.601 7.619 -13.728 1.00 0.71 H new ATOM 0 HB3 LYS A 6 -18.290 8.337 -12.811 1.00 0.71 H new ATOM 0 HG2 LYS A 6 -17.113 8.818 -14.729 1.00 1.24 H new ATOM 0 HG3 LYS A 6 -17.217 7.156 -15.276 1.00 1.24 H new ATOM 0 HD2 LYS A 6 -19.627 7.666 -16.041 1.00 1.40 H new ATOM 0 HD3 LYS A 6 -19.305 9.353 -15.695 1.00 1.40 H new ATOM 0 HE2 LYS A 6 -17.322 9.278 -17.248 1.00 1.81 H new ATOM 0 HE3 LYS A 6 -17.686 7.604 -17.616 1.00 1.81 H new ATOM 0 HZ1 LYS A 6 -18.643 9.092 -19.268 1.00 2.26 H new ATOM 0 HZ2 LYS A 6 -19.879 8.288 -18.426 1.00 2.26 H new ATOM 0 HZ3 LYS A 6 -19.525 9.910 -18.070 1.00 2.26 H new ATOM 110 N ARG A 7 -16.027 5.237 -12.227 1.00 0.52 N ATOM 111 CA ARG A 7 -14.549 5.211 -12.010 1.00 0.56 C ATOM 112 C ARG A 7 -14.061 3.792 -11.686 1.00 0.59 C ATOM 113 O ARG A 7 -12.939 3.444 -11.998 1.00 0.71 O ATOM 114 CB ARG A 7 -14.179 6.150 -10.860 1.00 0.76 C ATOM 115 CG ARG A 7 -12.658 6.149 -10.672 1.00 1.21 C ATOM 116 CD ARG A 7 -12.244 7.345 -9.810 1.00 1.68 C ATOM 117 NE ARG A 7 -10.758 7.445 -9.778 1.00 2.21 N ATOM 118 CZ ARG A 7 -10.187 8.549 -9.379 1.00 2.78 C ATOM 119 NH1 ARG A 7 -10.919 9.565 -9.007 1.00 3.15 N ATOM 120 NH2 ARG A 7 -8.885 8.640 -9.352 1.00 3.45 N ATOM 0 H ARG A 7 -16.545 4.460 -11.816 1.00 0.52 H new ATOM 0 HA ARG A 7 -14.066 5.541 -12.930 1.00 0.56 H new ATOM 0 HB2 ARG A 7 -14.530 7.160 -11.073 1.00 0.76 H new ATOM 0 HB3 ARG A 7 -14.670 5.829 -9.941 1.00 0.76 H new ATOM 0 HG2 ARG A 7 -12.341 5.220 -10.198 1.00 1.21 H new ATOM 0 HG3 ARG A 7 -12.162 6.198 -11.641 1.00 1.21 H new ATOM 0 HD2 ARG A 7 -12.672 8.263 -10.213 1.00 1.68 H new ATOM 0 HD3 ARG A 7 -12.633 7.229 -8.798 1.00 1.68 H new ATOM 0 HE ARG A 7 -10.187 6.651 -10.068 1.00 2.21 H new ATOM 0 HH11 ARG A 7 -11.936 9.496 -9.028 1.00 3.15 H new ATOM 0 HH12 ARG A 7 -10.473 10.428 -8.695 1.00 3.15 H new ATOM 0 HH21 ARG A 7 -8.312 7.848 -9.643 1.00 3.45 H new ATOM 0 HH22 ARG A 7 -8.440 9.503 -9.040 1.00 3.45 H new ATOM 134 N ASN A 8 -14.870 2.976 -11.048 1.00 0.59 N ATOM 135 CA ASN A 8 -14.427 1.592 -10.688 1.00 0.68 C ATOM 136 C ASN A 8 -15.252 0.544 -11.432 1.00 0.60 C ATOM 137 O ASN A 8 -14.748 -0.513 -11.758 1.00 0.62 O ATOM 138 CB ASN A 8 -14.618 1.405 -9.184 1.00 0.91 C ATOM 139 CG ASN A 8 -15.910 2.095 -8.748 1.00 1.63 C ATOM 140 OD1 ASN A 8 -16.990 1.596 -8.994 1.00 2.44 O ATOM 141 ND2 ASN A 8 -15.845 3.227 -8.109 1.00 1.47 N ATOM 0 H ASN A 8 -15.820 3.211 -10.761 1.00 0.59 H new ATOM 0 HA ASN A 8 -13.381 1.466 -10.968 1.00 0.68 H new ATOM 0 HB2 ASN A 8 -14.659 0.343 -8.941 1.00 0.91 H new ATOM 0 HB3 ASN A 8 -13.769 1.823 -8.643 1.00 0.91 H new ATOM 0 HD21 ASN A 8 -16.701 3.696 -7.814 1.00 1.47 H new ATOM 0 HD22 ASN A 8 -14.938 3.645 -7.903 1.00 1.47 H new ATOM 148 N ARG A 9 -16.514 0.804 -11.687 1.00 0.66 N ATOM 149 CA ARG A 9 -17.359 -0.200 -12.386 1.00 0.76 C ATOM 150 C ARG A 9 -17.955 0.297 -13.729 1.00 0.57 C ATOM 151 O ARG A 9 -18.882 -0.312 -14.200 1.00 0.61 O ATOM 152 CB ARG A 9 -18.504 -0.579 -11.449 1.00 1.15 C ATOM 153 CG ARG A 9 -19.215 0.693 -10.908 1.00 1.16 C ATOM 154 CD ARG A 9 -20.730 0.622 -11.168 1.00 1.56 C ATOM 155 NE ARG A 9 -21.015 1.049 -12.566 1.00 1.99 N ATOM 156 CZ ARG A 9 -22.158 0.746 -13.121 1.00 2.90 C ATOM 157 NH1 ARG A 9 -23.034 0.036 -12.465 1.00 3.37 N ATOM 158 NH2 ARG A 9 -22.418 1.144 -14.336 1.00 3.67 N ATOM 0 H ARG A 9 -16.990 1.671 -11.438 1.00 0.66 H new ATOM 0 HA ARG A 9 -16.718 -1.047 -12.633 1.00 0.76 H new ATOM 0 HB2 ARG A 9 -19.222 -1.205 -11.979 1.00 1.15 H new ATOM 0 HB3 ARG A 9 -18.120 -1.169 -10.617 1.00 1.15 H new ATOM 0 HG2 ARG A 9 -19.029 0.793 -9.839 1.00 1.16 H new ATOM 0 HG3 ARG A 9 -18.800 1.579 -11.388 1.00 1.16 H new ATOM 0 HD2 ARG A 9 -21.090 -0.394 -11.006 1.00 1.56 H new ATOM 0 HD3 ARG A 9 -21.261 1.264 -10.465 1.00 1.56 H new ATOM 0 HE ARG A 9 -20.318 1.578 -13.090 1.00 1.99 H new ATOM 0 HH11 ARG A 9 -22.826 -0.283 -11.519 1.00 3.37 H new ATOM 0 HH12 ARG A 9 -23.926 -0.200 -12.899 1.00 3.37 H new ATOM 0 HH21 ARG A 9 -21.729 1.691 -14.852 1.00 3.67 H new ATOM 0 HH22 ARG A 9 -23.310 0.908 -14.770 1.00 3.67 H new ATOM 172 N PRO A 10 -17.428 1.340 -14.360 1.00 0.48 N ATOM 173 CA PRO A 10 -17.977 1.754 -15.665 1.00 0.50 C ATOM 174 C PRO A 10 -17.934 0.604 -16.720 1.00 0.48 C ATOM 175 O PRO A 10 -18.888 0.443 -17.454 1.00 0.62 O ATOM 176 CB PRO A 10 -17.107 2.954 -16.114 1.00 0.58 C ATOM 177 CG PRO A 10 -16.116 3.270 -14.958 1.00 0.57 C ATOM 178 CD PRO A 10 -16.321 2.197 -13.860 1.00 0.53 C ATOM 0 HA PRO A 10 -19.030 2.020 -15.576 1.00 0.50 H new ATOM 0 HB2 PRO A 10 -16.565 2.714 -17.029 1.00 0.58 H new ATOM 0 HB3 PRO A 10 -17.732 3.820 -16.331 1.00 0.58 H new ATOM 0 HG2 PRO A 10 -15.088 3.256 -15.320 1.00 0.57 H new ATOM 0 HG3 PRO A 10 -16.299 4.267 -14.558 1.00 0.57 H new ATOM 0 HD2 PRO A 10 -15.413 1.616 -13.702 1.00 0.53 H new ATOM 0 HD3 PRO A 10 -16.577 2.654 -12.904 1.00 0.53 H new ATOM 186 N PRO A 11 -16.832 -0.135 -16.810 1.00 0.44 N ATOM 187 CA PRO A 11 -16.697 -1.211 -17.825 1.00 0.58 C ATOM 188 C PRO A 11 -17.782 -2.307 -17.711 1.00 0.60 C ATOM 189 O PRO A 11 -17.502 -3.470 -17.924 1.00 0.91 O ATOM 190 CB PRO A 11 -15.278 -1.795 -17.598 1.00 0.66 C ATOM 191 CG PRO A 11 -14.574 -0.907 -16.534 1.00 0.57 C ATOM 192 CD PRO A 11 -15.643 0.030 -15.943 1.00 0.41 C ATOM 0 HA PRO A 11 -16.833 -0.810 -18.829 1.00 0.58 H new ATOM 0 HB2 PRO A 11 -15.338 -2.828 -17.256 1.00 0.66 H new ATOM 0 HB3 PRO A 11 -14.712 -1.800 -18.529 1.00 0.66 H new ATOM 0 HG2 PRO A 11 -14.128 -1.523 -15.753 1.00 0.57 H new ATOM 0 HG3 PRO A 11 -13.766 -0.332 -16.987 1.00 0.57 H new ATOM 0 HD2 PRO A 11 -15.870 -0.235 -14.910 1.00 0.41 H new ATOM 0 HD3 PRO A 11 -15.300 1.065 -15.939 1.00 0.41 H new ATOM 200 N LEU A 12 -19.014 -1.961 -17.433 1.00 0.55 N ATOM 201 CA LEU A 12 -20.078 -3.007 -17.374 1.00 0.62 C ATOM 202 C LEU A 12 -21.448 -2.344 -17.227 1.00 0.57 C ATOM 203 O LEU A 12 -21.853 -1.935 -16.162 1.00 0.87 O ATOM 204 CB LEU A 12 -19.840 -3.973 -16.207 1.00 0.80 C ATOM 205 CG LEU A 12 -19.781 -3.197 -14.863 1.00 0.87 C ATOM 206 CD1 LEU A 12 -20.945 -3.608 -13.949 1.00 1.13 C ATOM 207 CD2 LEU A 12 -18.461 -3.494 -14.150 1.00 1.05 C ATOM 0 H LEU A 12 -19.326 -1.008 -17.246 1.00 0.55 H new ATOM 0 HA LEU A 12 -20.046 -3.579 -18.301 1.00 0.62 H new ATOM 0 HB2 LEU A 12 -20.639 -4.714 -16.171 1.00 0.80 H new ATOM 0 HB3 LEU A 12 -18.908 -4.517 -16.361 1.00 0.80 H new ATOM 0 HG LEU A 12 -19.856 -2.131 -15.080 1.00 0.87 H new ATOM 0 HD11 LEU A 12 -20.886 -3.053 -13.013 1.00 1.13 H new ATOM 0 HD12 LEU A 12 -21.891 -3.386 -14.443 1.00 1.13 H new ATOM 0 HD13 LEU A 12 -20.885 -4.677 -13.742 1.00 1.13 H new ATOM 0 HD21 LEU A 12 -18.425 -2.947 -13.208 1.00 1.05 H new ATOM 0 HD22 LEU A 12 -18.387 -4.563 -13.952 1.00 1.05 H new ATOM 0 HD23 LEU A 12 -17.629 -3.184 -14.782 1.00 1.05 H new ATOM 219 N GLU A 13 -22.144 -2.246 -18.318 1.00 0.65 N ATOM 220 CA GLU A 13 -23.506 -1.621 -18.350 1.00 0.75 C ATOM 221 C GLU A 13 -23.369 -0.102 -18.339 1.00 0.74 C ATOM 222 O GLU A 13 -24.149 0.603 -18.947 1.00 0.95 O ATOM 223 CB GLU A 13 -24.371 -2.071 -17.157 1.00 1.03 C ATOM 224 CG GLU A 13 -24.220 -3.587 -16.924 1.00 1.27 C ATOM 225 CD GLU A 13 -25.476 -4.137 -16.238 1.00 1.82 C ATOM 226 OE1 GLU A 13 -26.562 -3.846 -16.712 1.00 2.40 O ATOM 227 OE2 GLU A 13 -25.329 -4.839 -15.250 1.00 2.42 O ATOM 0 H GLU A 13 -21.820 -2.583 -19.225 1.00 0.65 H new ATOM 0 HA GLU A 13 -24.003 -1.947 -19.263 1.00 0.75 H new ATOM 0 HB2 GLU A 13 -24.075 -1.528 -16.260 1.00 1.03 H new ATOM 0 HB3 GLU A 13 -25.417 -1.828 -17.346 1.00 1.03 H new ATOM 0 HG2 GLU A 13 -24.062 -4.096 -17.875 1.00 1.27 H new ATOM 0 HG3 GLU A 13 -23.343 -3.783 -16.308 1.00 1.27 H new ATOM 234 N GLU A 14 -22.389 0.404 -17.652 1.00 0.68 N ATOM 235 CA GLU A 14 -22.199 1.873 -17.596 1.00 0.89 C ATOM 236 C GLU A 14 -23.474 2.501 -17.046 1.00 0.94 C ATOM 237 O GLU A 14 -23.647 3.704 -17.056 1.00 1.55 O ATOM 238 CB GLU A 14 -21.918 2.426 -19.001 1.00 1.17 C ATOM 239 CG GLU A 14 -20.859 1.569 -19.700 1.00 1.14 C ATOM 240 CD GLU A 14 -20.686 2.048 -21.144 1.00 1.64 C ATOM 241 OE1 GLU A 14 -20.488 3.237 -21.332 1.00 2.31 O ATOM 242 OE2 GLU A 14 -20.757 1.217 -22.034 1.00 2.06 O ATOM 0 H GLU A 14 -21.708 -0.141 -17.124 1.00 0.68 H new ATOM 0 HA GLU A 14 -21.351 2.110 -16.954 1.00 0.89 H new ATOM 0 HB2 GLU A 14 -22.836 2.434 -19.588 1.00 1.17 H new ATOM 0 HB3 GLU A 14 -21.575 3.458 -18.932 1.00 1.17 H new ATOM 0 HG2 GLU A 14 -19.911 1.637 -19.167 1.00 1.14 H new ATOM 0 HG3 GLU A 14 -21.157 0.521 -19.687 1.00 1.14 H new ATOM 249 N ASP A 15 -24.377 1.685 -16.575 1.00 1.07 N ATOM 250 CA ASP A 15 -25.647 2.210 -16.037 1.00 1.20 C ATOM 251 C ASP A 15 -25.398 2.924 -14.707 1.00 1.34 C ATOM 252 O ASP A 15 -24.339 3.472 -14.473 1.00 2.23 O ATOM 253 CB ASP A 15 -26.608 1.044 -15.825 1.00 1.49 C ATOM 254 CG ASP A 15 -26.042 0.100 -14.764 1.00 1.87 C ATOM 255 OD1 ASP A 15 -24.940 0.349 -14.304 1.00 2.03 O ATOM 256 OD2 ASP A 15 -26.720 -0.858 -14.429 1.00 2.50 O ATOM 0 H ASP A 15 -24.281 0.670 -16.543 1.00 1.07 H new ATOM 0 HA ASP A 15 -26.077 2.924 -16.740 1.00 1.20 H new ATOM 0 HB2 ASP A 15 -27.584 1.416 -15.512 1.00 1.49 H new ATOM 0 HB3 ASP A 15 -26.757 0.507 -16.762 1.00 1.49 H new ATOM 261 N ASP A 16 -26.367 2.918 -13.831 1.00 1.38 N ATOM 262 CA ASP A 16 -26.193 3.585 -12.519 1.00 1.96 C ATOM 263 C ASP A 16 -25.122 2.846 -11.728 1.00 2.73 C ATOM 264 O ASP A 16 -23.943 3.115 -11.852 1.00 3.35 O ATOM 265 CB ASP A 16 -27.521 3.537 -11.760 1.00 1.75 C ATOM 266 CG ASP A 16 -28.457 4.632 -12.281 1.00 2.35 C ATOM 267 OD1 ASP A 16 -28.906 4.514 -13.409 1.00 3.01 O ATOM 268 OD2 ASP A 16 -28.706 5.572 -11.543 1.00 2.63 O ATOM 0 H ASP A 16 -27.275 2.476 -13.974 1.00 1.38 H new ATOM 0 HA ASP A 16 -25.890 4.623 -12.659 1.00 1.96 H new ATOM 0 HB2 ASP A 16 -27.986 2.559 -11.884 1.00 1.75 H new ATOM 0 HB3 ASP A 16 -27.346 3.673 -10.693 1.00 1.75 H new ATOM 273 N GLU A 17 -25.528 1.912 -10.915 1.00 2.99 N ATOM 274 CA GLU A 17 -24.556 1.133 -10.102 1.00 3.97 C ATOM 275 C GLU A 17 -24.934 -0.349 -10.175 1.00 4.44 C ATOM 276 O GLU A 17 -24.839 -0.979 -11.210 1.00 4.39 O ATOM 277 CB GLU A 17 -24.629 1.615 -8.652 1.00 4.23 C ATOM 278 CG GLU A 17 -24.370 3.121 -8.595 1.00 4.26 C ATOM 279 CD GLU A 17 -24.088 3.537 -7.150 1.00 5.23 C ATOM 280 OE1 GLU A 17 -22.998 3.260 -6.677 1.00 5.57 O ATOM 281 OE2 GLU A 17 -24.966 4.126 -6.541 1.00 5.91 O ATOM 0 H GLU A 17 -26.505 1.653 -10.778 1.00 2.99 H new ATOM 0 HA GLU A 17 -23.543 1.271 -10.480 1.00 3.97 H new ATOM 0 HB2 GLU A 17 -25.609 1.389 -8.233 1.00 4.23 H new ATOM 0 HB3 GLU A 17 -23.893 1.087 -8.046 1.00 4.23 H new ATOM 0 HG2 GLU A 17 -23.523 3.379 -9.231 1.00 4.26 H new ATOM 0 HG3 GLU A 17 -25.234 3.664 -8.979 1.00 4.26 H new ATOM 327 N LYS B 21 -18.275 19.157 -3.963 1.00 0.00 N ATOM 328 CA LYS B 21 -17.809 17.967 -4.731 1.00 0.00 C ATOM 329 C LYS B 21 -16.589 17.363 -4.038 1.00 0.00 C ATOM 330 O LYS B 21 -15.636 16.962 -4.672 1.00 0.00 O ATOM 331 CB LYS B 21 -17.424 18.391 -6.153 1.00 0.00 C ATOM 332 CG LYS B 21 -18.679 18.815 -6.940 1.00 0.00 C ATOM 333 CD LYS B 21 -19.343 17.591 -7.581 1.00 0.00 C ATOM 334 CE LYS B 21 -20.526 18.046 -8.436 1.00 0.00 C ATOM 335 NZ LYS B 21 -21.643 18.475 -7.548 1.00 0.00 N ATOM 0 HA LYS B 21 -18.610 17.229 -4.776 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -16.714 19.217 -6.114 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -16.927 17.567 -6.664 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -19.384 19.312 -6.274 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -18.407 19.535 -7.711 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -18.622 17.052 -8.195 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -19.682 16.901 -6.808 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -20.225 18.869 -9.084 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -20.854 17.234 -9.084 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -22.506 18.606 -8.114 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -21.811 17.747 -6.825 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -21.393 19.372 -7.085 1.00 0.00 H new ATOM 351 N LEU B 22 -16.610 17.303 -2.736 1.00 0.00 N ATOM 352 CA LEU B 22 -15.450 16.725 -1.994 1.00 0.00 C ATOM 353 C LEU B 22 -15.610 15.209 -1.886 1.00 0.00 C ATOM 354 O LEU B 22 -14.645 14.473 -1.825 1.00 0.00 O ATOM 355 CB LEU B 22 -15.380 17.332 -0.585 1.00 0.00 C ATOM 356 CG LEU B 22 -14.831 18.770 -0.639 1.00 0.00 C ATOM 357 CD1 LEU B 22 -13.338 18.772 -1.026 1.00 0.00 C ATOM 358 CD2 LEU B 22 -15.632 19.589 -1.659 1.00 0.00 C ATOM 0 H LEU B 22 -17.380 17.629 -2.151 1.00 0.00 H new ATOM 0 HA LEU B 22 -14.532 16.955 -2.534 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -16.372 17.333 -0.134 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -14.742 16.717 0.050 1.00 0.00 H new ATOM 0 HG LEU B 22 -14.931 19.217 0.350 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -12.972 19.798 -1.058 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -12.770 18.207 -0.287 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -13.216 18.312 -2.007 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -15.242 20.606 -1.696 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -15.543 19.131 -2.644 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -16.681 19.613 -1.363 1.00 0.00 H new ATOM 370 N LEU B 23 -16.822 14.744 -1.841 1.00 0.00 N ATOM 371 CA LEU B 23 -17.068 13.279 -1.712 1.00 0.00 C ATOM 372 C LEU B 23 -16.234 12.487 -2.728 1.00 0.00 C ATOM 373 O LEU B 23 -16.064 11.300 -2.594 1.00 0.00 O ATOM 374 CB LEU B 23 -18.569 12.967 -1.876 1.00 0.00 C ATOM 375 CG LEU B 23 -19.059 13.249 -3.308 1.00 0.00 C ATOM 376 CD1 LEU B 23 -20.483 12.704 -3.458 1.00 0.00 C ATOM 377 CD2 LEU B 23 -19.060 14.761 -3.586 1.00 0.00 C ATOM 0 H LEU B 23 -17.663 15.319 -1.888 1.00 0.00 H new ATOM 0 HA LEU B 23 -16.758 12.971 -0.713 1.00 0.00 H new ATOM 0 HB2 LEU B 23 -18.752 11.921 -1.629 1.00 0.00 H new ATOM 0 HB3 LEU B 23 -19.144 13.567 -1.170 1.00 0.00 H new ATOM 0 HG LEU B 23 -18.391 12.763 -4.019 1.00 0.00 H new ATOM 0 HD11 LEU B 23 -20.842 12.898 -4.469 1.00 0.00 H new ATOM 0 HD12 LEU B 23 -20.483 11.630 -3.272 1.00 0.00 H new ATOM 0 HD13 LEU B 23 -21.139 13.196 -2.740 1.00 0.00 H new ATOM 0 HD21 LEU B 23 -19.409 14.944 -4.602 1.00 0.00 H new ATOM 0 HD22 LEU B 23 -19.723 15.260 -2.879 1.00 0.00 H new ATOM 0 HD23 LEU B 23 -18.049 15.152 -3.474 1.00 0.00 H new ATOM 389 N ILE B 24 -15.704 13.138 -3.729 1.00 0.00 N ATOM 390 CA ILE B 24 -14.858 12.445 -4.747 1.00 0.00 C ATOM 391 C ILE B 24 -13.410 12.710 -4.393 1.00 0.00 C ATOM 392 O ILE B 24 -12.558 11.849 -4.474 1.00 0.00 O ATOM 393 CB ILE B 24 -15.162 12.975 -6.157 1.00 0.00 C ATOM 394 CG1 ILE B 24 -15.243 14.502 -6.133 1.00 0.00 C ATOM 395 CG2 ILE B 24 -16.499 12.409 -6.645 1.00 0.00 C ATOM 396 CD1 ILE B 24 -15.585 15.017 -7.534 1.00 0.00 C ATOM 0 H ILE B 24 -15.823 14.139 -3.888 1.00 0.00 H new ATOM 0 HA ILE B 24 -15.067 11.375 -4.744 1.00 0.00 H new ATOM 0 HB ILE B 24 -14.364 12.664 -6.831 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -16.001 14.825 -5.420 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -14.293 14.922 -5.801 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -16.711 12.787 -7.645 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -16.445 11.321 -6.672 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -17.294 12.716 -5.965 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -15.643 16.105 -7.517 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -14.811 14.705 -8.235 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -16.545 14.607 -7.848 1.00 0.00 H new ATOM 408 N THR B 25 -13.139 13.911 -3.987 1.00 0.00 N ATOM 409 CA THR B 25 -11.763 14.281 -3.600 1.00 0.00 C ATOM 410 C THR B 25 -11.332 13.350 -2.476 1.00 0.00 C ATOM 411 O THR B 25 -10.208 12.893 -2.427 1.00 0.00 O ATOM 412 CB THR B 25 -11.751 15.730 -3.111 1.00 0.00 C ATOM 413 OG1 THR B 25 -12.020 16.600 -4.201 1.00 0.00 O ATOM 414 CG2 THR B 25 -10.387 16.058 -2.518 1.00 0.00 C ATOM 0 H THR B 25 -13.825 14.662 -3.906 1.00 0.00 H new ATOM 0 HA THR B 25 -11.082 14.191 -4.446 1.00 0.00 H new ATOM 0 HB THR B 25 -12.516 15.861 -2.346 1.00 0.00 H new ATOM 0 HG1 THR B 25 -12.014 17.529 -3.888 1.00 0.00 H new ATOM 0 HG21 THR B 25 -10.380 17.091 -2.170 1.00 0.00 H new ATOM 0 HG22 THR B 25 -10.185 15.391 -1.680 1.00 0.00 H new ATOM 0 HG23 THR B 25 -9.618 15.927 -3.279 1.00 0.00 H new ATOM 422 N ILE B 26 -12.233 13.047 -1.581 1.00 0.00 N ATOM 423 CA ILE B 26 -11.886 12.126 -0.475 1.00 0.00 C ATOM 424 C ILE B 26 -11.874 10.706 -1.017 1.00 0.00 C ATOM 425 O ILE B 26 -11.139 9.863 -0.547 1.00 0.00 O ATOM 426 CB ILE B 26 -12.906 12.250 0.669 1.00 0.00 C ATOM 427 CG1 ILE B 26 -14.342 11.981 0.148 1.00 0.00 C ATOM 428 CG2 ILE B 26 -12.827 13.669 1.243 1.00 0.00 C ATOM 429 CD1 ILE B 26 -14.694 10.478 0.173 1.00 0.00 C ATOM 0 H ILE B 26 -13.190 13.399 -1.572 1.00 0.00 H new ATOM 0 HA ILE B 26 -10.904 12.382 -0.078 1.00 0.00 H new ATOM 0 HB ILE B 26 -12.675 11.515 1.440 1.00 0.00 H new ATOM 0 HG12 ILE B 26 -15.058 12.531 0.758 1.00 0.00 H new ATOM 0 HG13 ILE B 26 -14.435 12.358 -0.870 1.00 0.00 H new ATOM 0 HG21 ILE B 26 -13.545 13.773 2.056 1.00 0.00 H new ATOM 0 HG22 ILE B 26 -11.821 13.853 1.621 1.00 0.00 H new ATOM 0 HG23 ILE B 26 -13.058 14.392 0.460 1.00 0.00 H new ATOM 0 HD11 ILE B 26 -15.708 10.336 -0.200 1.00 0.00 H new ATOM 0 HD12 ILE B 26 -13.995 9.930 -0.459 1.00 0.00 H new ATOM 0 HD13 ILE B 26 -14.628 10.106 1.195 1.00 0.00 H new ATOM 441 N HIS B 27 -12.680 10.423 -2.010 1.00 0.00 N ATOM 442 CA HIS B 27 -12.679 9.025 -2.567 1.00 0.00 C ATOM 443 C HIS B 27 -11.602 8.903 -3.654 1.00 0.00 C ATOM 444 O HIS B 27 -11.266 7.819 -4.088 1.00 0.00 O ATOM 445 CB HIS B 27 -14.076 8.688 -3.148 1.00 0.00 C ATOM 446 CG HIS B 27 -14.663 7.480 -2.459 1.00 0.00 C ATOM 447 ND1 HIS B 27 -13.881 6.425 -2.015 1.00 0.00 N ATOM 448 CD2 HIS B 27 -15.953 7.150 -2.141 1.00 0.00 C ATOM 449 CE1 HIS B 27 -14.703 5.518 -1.458 1.00 0.00 C ATOM 450 NE2 HIS B 27 -15.979 5.911 -1.509 1.00 0.00 N ATOM 0 H HIS B 27 -13.325 11.077 -2.453 1.00 0.00 H new ATOM 0 HA HIS B 27 -12.455 8.317 -1.769 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -14.742 9.542 -3.026 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -13.994 8.498 -4.218 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -16.820 7.760 -2.349 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -14.372 4.586 -1.023 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -16.796 5.410 -1.160 1.00 0.00 H new ATOM 458 N ASP B 28 -11.072 10.003 -4.107 1.00 0.00 N ATOM 459 CA ASP B 28 -10.033 9.947 -5.177 1.00 0.00 C ATOM 460 C ASP B 28 -8.644 9.804 -4.563 1.00 0.00 C ATOM 461 O ASP B 28 -7.758 9.209 -5.143 1.00 0.00 O ATOM 462 CB ASP B 28 -10.083 11.239 -5.986 1.00 0.00 C ATOM 463 CG ASP B 28 -9.198 11.104 -7.225 1.00 0.00 C ATOM 464 OD1 ASP B 28 -8.592 10.058 -7.386 1.00 0.00 O ATOM 465 OD2 ASP B 28 -9.141 12.050 -7.995 1.00 0.00 O ATOM 0 H ASP B 28 -11.312 10.940 -3.784 1.00 0.00 H new ATOM 0 HA ASP B 28 -10.230 9.087 -5.817 1.00 0.00 H new ATOM 0 HB2 ASP B 28 -11.110 11.455 -6.282 1.00 0.00 H new ATOM 0 HB3 ASP B 28 -9.745 12.076 -5.375 1.00 0.00 H new ATOM 470 N ARG B 29 -8.443 10.339 -3.397 1.00 0.00 N ATOM 471 CA ARG B 29 -7.113 10.228 -2.754 1.00 0.00 C ATOM 472 C ARG B 29 -6.796 8.753 -2.523 1.00 0.00 C ATOM 473 O ARG B 29 -5.665 8.371 -2.294 1.00 0.00 O ATOM 474 CB ARG B 29 -7.131 10.996 -1.426 1.00 0.00 C ATOM 475 CG ARG B 29 -7.880 10.198 -0.351 1.00 0.00 C ATOM 476 CD ARG B 29 -8.155 11.099 0.854 1.00 0.00 C ATOM 477 NE ARG B 29 -6.862 11.481 1.488 1.00 0.00 N ATOM 478 CZ ARG B 29 -6.818 12.460 2.349 1.00 0.00 C ATOM 479 NH1 ARG B 29 -7.910 13.104 2.662 1.00 0.00 N ATOM 480 NH2 ARG B 29 -5.681 12.795 2.897 1.00 0.00 N ATOM 0 H ARG B 29 -9.145 10.849 -2.861 1.00 0.00 H new ATOM 0 HA ARG B 29 -6.342 10.657 -3.394 1.00 0.00 H new ATOM 0 HB2 ARG B 29 -6.110 11.189 -1.098 1.00 0.00 H new ATOM 0 HB3 ARG B 29 -7.609 11.965 -1.567 1.00 0.00 H new ATOM 0 HG2 ARG B 29 -8.818 9.816 -0.754 1.00 0.00 H new ATOM 0 HG3 ARG B 29 -7.289 9.335 -0.046 1.00 0.00 H new ATOM 0 HD2 ARG B 29 -8.697 11.991 0.540 1.00 0.00 H new ATOM 0 HD3 ARG B 29 -8.787 10.580 1.574 1.00 0.00 H new ATOM 0 HE ARG B 29 -6.009 10.976 1.248 1.00 0.00 H new ATOM 0 HH11 ARG B 29 -8.798 12.842 2.233 1.00 0.00 H new ATOM 0 HH12 ARG B 29 -7.875 13.869 3.335 1.00 0.00 H new ATOM 0 HH21 ARG B 29 -4.829 12.291 2.652 1.00 0.00 H new ATOM 0 HH22 ARG B 29 -5.645 13.560 3.570 1.00 0.00 H new ATOM 494 N LYS B 30 -7.797 7.926 -2.586 1.00 0.00 N ATOM 495 CA LYS B 30 -7.590 6.473 -2.380 1.00 0.00 C ATOM 496 C LYS B 30 -7.019 5.861 -3.658 1.00 0.00 C ATOM 497 O LYS B 30 -6.448 4.788 -3.647 1.00 0.00 O ATOM 498 CB LYS B 30 -8.934 5.816 -2.052 1.00 0.00 C ATOM 499 CG LYS B 30 -8.710 4.366 -1.619 1.00 0.00 C ATOM 500 CD LYS B 30 -10.062 3.717 -1.317 1.00 0.00 C ATOM 501 CE LYS B 30 -9.866 2.228 -1.032 1.00 0.00 C ATOM 502 NZ LYS B 30 -11.190 1.541 -1.055 1.00 0.00 N ATOM 0 H LYS B 30 -8.761 8.200 -2.774 1.00 0.00 H new ATOM 0 HA LYS B 30 -6.894 6.310 -1.557 1.00 0.00 H new ATOM 0 HB2 LYS B 30 -9.435 6.369 -1.258 1.00 0.00 H new ATOM 0 HB3 LYS B 30 -9.587 5.848 -2.924 1.00 0.00 H new ATOM 0 HG2 LYS B 30 -8.196 3.814 -2.406 1.00 0.00 H new ATOM 0 HG3 LYS B 30 -8.071 4.332 -0.736 1.00 0.00 H new ATOM 0 HD2 LYS B 30 -10.526 4.203 -0.459 1.00 0.00 H new ATOM 0 HD3 LYS B 30 -10.737 3.850 -2.163 1.00 0.00 H new ATOM 0 HE2 LYS B 30 -9.203 1.788 -1.777 1.00 0.00 H new ATOM 0 HE3 LYS B 30 -9.390 2.092 -0.061 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 -11.059 0.528 -0.861 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 -11.809 1.955 -0.329 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 -11.627 1.661 -1.991 1.00 0.00 H new ATOM 516 N GLU B 31 -7.180 6.532 -4.765 1.00 0.00 N ATOM 517 CA GLU B 31 -6.660 5.990 -6.050 1.00 0.00 C ATOM 518 C GLU B 31 -5.216 5.520 -5.878 1.00 0.00 C ATOM 519 O GLU B 31 -4.812 4.515 -6.426 1.00 0.00 O ATOM 520 CB GLU B 31 -6.730 7.079 -7.129 1.00 0.00 C ATOM 521 CG GLU B 31 -5.670 8.154 -6.859 1.00 0.00 C ATOM 522 CD GLU B 31 -5.998 9.413 -7.664 1.00 0.00 C ATOM 523 OE1 GLU B 31 -6.509 9.274 -8.764 1.00 0.00 O ATOM 524 OE2 GLU B 31 -5.734 10.496 -7.168 1.00 0.00 O ATOM 0 H GLU B 31 -7.650 7.434 -4.834 1.00 0.00 H new ATOM 0 HA GLU B 31 -7.270 5.139 -6.353 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -6.570 6.638 -8.113 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -7.722 7.530 -7.139 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -5.638 8.389 -5.795 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -4.683 7.782 -7.133 1.00 0.00 H new ATOM 531 N PHE B 32 -4.435 6.240 -5.128 1.00 0.00 N ATOM 532 CA PHE B 32 -3.009 5.840 -4.929 1.00 0.00 C ATOM 533 C PHE B 32 -2.918 4.770 -3.838 1.00 0.00 C ATOM 534 O PHE B 32 -1.941 4.059 -3.733 1.00 0.00 O ATOM 535 CB PHE B 32 -2.177 7.072 -4.521 1.00 0.00 C ATOM 536 CG PHE B 32 -0.739 6.894 -4.949 1.00 0.00 C ATOM 537 CD1 PHE B 32 0.100 6.076 -4.200 1.00 0.00 C ATOM 538 CD2 PHE B 32 -0.251 7.545 -6.089 1.00 0.00 C ATOM 539 CE1 PHE B 32 1.436 5.900 -4.581 1.00 0.00 C ATOM 540 CE2 PHE B 32 1.084 7.372 -6.474 1.00 0.00 C ATOM 541 CZ PHE B 32 1.928 6.548 -5.721 1.00 0.00 C ATOM 0 H PHE B 32 -4.719 7.090 -4.641 1.00 0.00 H new ATOM 0 HA PHE B 32 -2.617 5.434 -5.861 1.00 0.00 H new ATOM 0 HB2 PHE B 32 -2.593 7.969 -4.980 1.00 0.00 H new ATOM 0 HB3 PHE B 32 -2.228 7.213 -3.441 1.00 0.00 H new ATOM 0 HD1 PHE B 32 -0.280 5.575 -3.322 1.00 0.00 H new ATOM 0 HD2 PHE B 32 -0.904 8.180 -6.670 1.00 0.00 H new ATOM 0 HE1 PHE B 32 2.086 5.266 -3.997 1.00 0.00 H new ATOM 0 HE2 PHE B 32 1.462 7.874 -7.352 1.00 0.00 H new ATOM 0 HZ PHE B 32 2.957 6.412 -6.019 1.00 0.00 H new ATOM 551 N ALA B 33 -3.925 4.664 -3.021 1.00 0.00 N ATOM 552 CA ALA B 33 -3.901 3.658 -1.918 1.00 0.00 C ATOM 553 C ALA B 33 -3.323 2.326 -2.403 1.00 0.00 C ATOM 554 O ALA B 33 -2.534 1.710 -1.723 1.00 0.00 O ATOM 555 CB ALA B 33 -5.322 3.423 -1.410 1.00 0.00 C ATOM 0 H ALA B 33 -4.770 5.233 -3.067 1.00 0.00 H new ATOM 0 HA ALA B 33 -3.271 4.046 -1.117 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -5.304 2.688 -0.605 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -5.735 4.360 -1.037 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -5.943 3.052 -2.225 1.00 0.00 H new ATOM 561 N LYS B 34 -3.720 1.858 -3.555 1.00 0.00 N ATOM 562 CA LYS B 34 -3.195 0.546 -4.050 1.00 0.00 C ATOM 563 C LYS B 34 -1.869 0.715 -4.799 1.00 0.00 C ATOM 564 O LYS B 34 -1.023 -0.156 -4.752 1.00 0.00 O ATOM 565 CB LYS B 34 -4.229 -0.096 -4.975 1.00 0.00 C ATOM 566 CG LYS B 34 -3.753 -1.492 -5.380 1.00 0.00 C ATOM 567 CD LYS B 34 -4.841 -2.189 -6.198 1.00 0.00 C ATOM 568 CE LYS B 34 -4.509 -3.678 -6.317 1.00 0.00 C ATOM 569 NZ LYS B 34 -3.148 -3.837 -6.901 1.00 0.00 N ATOM 0 H LYS B 34 -4.383 2.323 -4.175 1.00 0.00 H new ATOM 0 HA LYS B 34 -3.012 -0.094 -3.187 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -5.193 -0.161 -4.471 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -4.374 0.522 -5.861 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -2.836 -1.419 -5.964 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -3.519 -2.079 -4.492 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -5.812 -2.058 -5.720 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -4.911 -1.740 -7.189 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -4.553 -4.151 -5.336 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -5.247 -4.177 -6.945 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -3.037 -4.805 -7.263 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -3.023 -3.159 -7.680 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -2.433 -3.657 -6.168 1.00 0.00 H new ATOM 583 N PHE B 35 -1.666 1.809 -5.487 1.00 0.00 N ATOM 584 CA PHE B 35 -0.380 1.997 -6.223 1.00 0.00 C ATOM 585 C PHE B 35 0.770 1.636 -5.285 1.00 0.00 C ATOM 586 O PHE B 35 1.839 1.227 -5.693 1.00 0.00 O ATOM 587 CB PHE B 35 -0.264 3.468 -6.636 1.00 0.00 C ATOM 588 CG PHE B 35 -0.871 3.677 -8.004 1.00 0.00 C ATOM 589 CD1 PHE B 35 -2.259 3.662 -8.169 1.00 0.00 C ATOM 590 CD2 PHE B 35 -0.040 3.887 -9.101 1.00 0.00 C ATOM 591 CE1 PHE B 35 -2.815 3.858 -9.440 1.00 0.00 C ATOM 592 CE2 PHE B 35 -0.589 4.084 -10.373 1.00 0.00 C ATOM 593 CZ PHE B 35 -1.978 4.069 -10.543 1.00 0.00 C ATOM 0 H PHE B 35 -2.332 2.577 -5.571 1.00 0.00 H new ATOM 0 HA PHE B 35 -0.346 1.364 -7.110 1.00 0.00 H new ATOM 0 HB2 PHE B 35 -0.770 4.099 -5.906 1.00 0.00 H new ATOM 0 HB3 PHE B 35 0.784 3.769 -6.645 1.00 0.00 H new ATOM 0 HD1 PHE B 35 -2.903 3.499 -7.317 1.00 0.00 H new ATOM 0 HD2 PHE B 35 1.032 3.898 -8.970 1.00 0.00 H new ATOM 0 HE1 PHE B 35 -3.887 3.846 -9.569 1.00 0.00 H new ATOM 0 HE2 PHE B 35 0.058 4.247 -11.222 1.00 0.00 H new ATOM 0 HZ PHE B 35 -2.404 4.220 -11.524 1.00 0.00 H new ATOM 603 N GLU B 36 0.528 1.802 -4.028 1.00 0.00 N ATOM 604 CA GLU B 36 1.542 1.503 -2.997 1.00 0.00 C ATOM 605 C GLU B 36 2.173 0.121 -3.230 1.00 0.00 C ATOM 606 O GLU B 36 3.276 -0.141 -2.795 1.00 0.00 O ATOM 607 CB GLU B 36 0.840 1.546 -1.636 1.00 0.00 C ATOM 608 CG GLU B 36 -0.087 0.342 -1.467 1.00 0.00 C ATOM 609 CD GLU B 36 -0.870 0.489 -0.159 1.00 0.00 C ATOM 610 OE1 GLU B 36 -0.673 1.484 0.518 1.00 0.00 O ATOM 611 OE2 GLU B 36 -1.652 -0.399 0.144 1.00 0.00 O ATOM 0 H GLU B 36 -0.360 2.144 -3.659 1.00 0.00 H new ATOM 0 HA GLU B 36 2.347 2.236 -3.039 1.00 0.00 H new ATOM 0 HB2 GLU B 36 1.583 1.554 -0.838 1.00 0.00 H new ATOM 0 HB3 GLU B 36 0.266 2.468 -1.546 1.00 0.00 H new ATOM 0 HG2 GLU B 36 -0.774 0.276 -2.311 1.00 0.00 H new ATOM 0 HG3 GLU B 36 0.494 -0.580 -1.456 1.00 0.00 H new ATOM 618 N GLU B 37 1.492 -0.764 -3.912 1.00 0.00 N ATOM 619 CA GLU B 37 2.072 -2.120 -4.165 1.00 0.00 C ATOM 620 C GLU B 37 2.889 -2.062 -5.447 1.00 0.00 C ATOM 621 O GLU B 37 3.723 -2.903 -5.721 1.00 0.00 O ATOM 622 CB GLU B 37 0.943 -3.149 -4.323 1.00 0.00 C ATOM 623 CG GLU B 37 0.389 -3.537 -2.948 1.00 0.00 C ATOM 624 CD GLU B 37 1.442 -4.325 -2.165 1.00 0.00 C ATOM 625 OE1 GLU B 37 2.255 -4.979 -2.798 1.00 0.00 O ATOM 626 OE2 GLU B 37 1.419 -4.257 -0.948 1.00 0.00 O ATOM 0 H GLU B 37 0.563 -0.609 -4.304 1.00 0.00 H new ATOM 0 HA GLU B 37 2.704 -2.416 -3.327 1.00 0.00 H new ATOM 0 HB2 GLU B 37 0.146 -2.735 -4.941 1.00 0.00 H new ATOM 0 HB3 GLU B 37 1.317 -4.035 -4.836 1.00 0.00 H new ATOM 0 HG2 GLU B 37 0.106 -2.642 -2.394 1.00 0.00 H new ATOM 0 HG3 GLU B 37 -0.513 -4.137 -3.066 1.00 0.00 H new ATOM 633 N GLU B 38 2.615 -1.078 -6.244 1.00 0.00 N ATOM 634 CA GLU B 38 3.311 -0.924 -7.545 1.00 0.00 C ATOM 635 C GLU B 38 4.680 -0.256 -7.328 1.00 0.00 C ATOM 636 O GLU B 38 5.693 -0.746 -7.783 1.00 0.00 O ATOM 637 CB GLU B 38 2.368 -0.096 -8.462 1.00 0.00 C ATOM 638 CG GLU B 38 3.054 1.147 -9.047 1.00 0.00 C ATOM 639 CD GLU B 38 2.123 1.803 -10.070 1.00 0.00 C ATOM 640 OE1 GLU B 38 1.047 1.271 -10.288 1.00 0.00 O ATOM 641 OE2 GLU B 38 2.502 2.825 -10.617 1.00 0.00 O ATOM 0 H GLU B 38 1.922 -0.356 -6.045 1.00 0.00 H new ATOM 0 HA GLU B 38 3.518 -1.883 -8.020 1.00 0.00 H new ATOM 0 HB2 GLU B 38 2.013 -0.727 -9.276 1.00 0.00 H new ATOM 0 HB3 GLU B 38 1.491 0.212 -7.892 1.00 0.00 H new ATOM 0 HG2 GLU B 38 3.294 1.852 -8.252 1.00 0.00 H new ATOM 0 HG3 GLU B 38 3.995 0.868 -9.521 1.00 0.00 H new ATOM 648 N ARG B 39 4.721 0.851 -6.645 1.00 0.00 N ATOM 649 CA ARG B 39 6.028 1.531 -6.418 1.00 0.00 C ATOM 650 C ARG B 39 7.040 0.526 -5.873 1.00 0.00 C ATOM 651 O ARG B 39 8.070 0.271 -6.464 1.00 0.00 O ATOM 652 CB ARG B 39 5.845 2.647 -5.386 1.00 0.00 C ATOM 653 CG ARG B 39 7.104 3.534 -5.340 1.00 0.00 C ATOM 654 CD ARG B 39 7.043 4.622 -6.430 1.00 0.00 C ATOM 655 NE ARG B 39 6.466 5.866 -5.850 1.00 0.00 N ATOM 656 CZ ARG B 39 6.591 7.002 -6.480 1.00 0.00 C ATOM 657 NH1 ARG B 39 7.198 7.046 -7.635 1.00 0.00 N ATOM 658 NH2 ARG B 39 6.105 8.094 -5.957 1.00 0.00 N ATOM 0 H ARG B 39 3.911 1.315 -6.235 1.00 0.00 H new ATOM 0 HA ARG B 39 6.386 1.945 -7.361 1.00 0.00 H new ATOM 0 HB2 ARG B 39 4.974 3.251 -5.642 1.00 0.00 H new ATOM 0 HB3 ARG B 39 5.657 2.217 -4.402 1.00 0.00 H new ATOM 0 HG2 ARG B 39 7.191 4.000 -4.358 1.00 0.00 H new ATOM 0 HG3 ARG B 39 7.993 2.920 -5.481 1.00 0.00 H new ATOM 0 HD2 ARG B 39 8.041 4.818 -6.821 1.00 0.00 H new ATOM 0 HD3 ARG B 39 6.434 4.281 -7.267 1.00 0.00 H new ATOM 0 HE ARG B 39 5.972 5.830 -4.958 1.00 0.00 H new ATOM 0 HH11 ARG B 39 7.575 6.192 -8.046 1.00 0.00 H new ATOM 0 HH12 ARG B 39 7.295 7.934 -8.127 1.00 0.00 H new ATOM 0 HH21 ARG B 39 5.628 8.059 -5.056 1.00 0.00 H new ATOM 0 HH22 ARG B 39 6.202 8.982 -6.449 1.00 0.00 H new