USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 181 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 CYS SG : rot 170:sc= 0.346 USER MOD Set 1.2: A 49 CYS SG : rot -152:sc= -0.0474 USER MOD Set 1.3: A 62 HIS : no HD1:sc= -4.82! X(o=-4.5!,f=-4.6) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.303 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -1.82 K(o=-1.8,f=-2.5!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -2.21! K(o=-2.2!,f=-0.34) USER MOD Single : A 57 HIS : no HD1:sc= 0.279 K(o=0.28,f=-1.7!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -10.185 -7.538 -6.311 1.00 0.00 N ATOM 54 CA TYR A 42 -10.246 -6.139 -5.717 1.00 0.00 C ATOM 55 C TYR A 42 -8.926 -5.402 -5.801 1.00 0.00 C ATOM 56 O TYR A 42 -8.300 -5.106 -4.806 1.00 0.00 O ATOM 57 CB TYR A 42 -10.676 -6.235 -4.240 1.00 0.00 C ATOM 58 CG TYR A 42 -12.160 -6.581 -4.176 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.109 -5.610 -4.418 1.00 0.00 C ATOM 60 CD2 TYR A 42 -12.573 -7.860 -3.873 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.451 -5.911 -4.360 1.00 0.00 C ATOM 62 CE2 TYR A 42 -13.918 -8.163 -3.814 1.00 0.00 C ATOM 63 CZ TYR A 42 -14.868 -7.190 -4.057 1.00 0.00 C ATOM 64 OH TYR A 42 -16.213 -7.495 -3.998 1.00 0.00 O ATOM 0 HA TYR A 42 -10.970 -5.573 -6.303 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.089 -6.996 -3.726 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.488 -5.290 -3.731 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.796 -4.604 -4.655 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.840 -8.630 -3.681 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.182 -5.140 -4.553 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.230 -9.169 -3.576 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.324 -8.442 -3.773 1.00 0.00 H new ATOM 74 N SER A 43 -8.536 -5.121 -7.000 1.00 0.00 N ATOM 75 CA SER A 43 -7.250 -4.396 -7.222 1.00 0.00 C ATOM 76 C SER A 43 -7.507 -2.926 -7.507 1.00 0.00 C ATOM 77 O SER A 43 -7.583 -2.519 -8.650 1.00 0.00 O ATOM 78 CB SER A 43 -6.558 -5.016 -8.445 1.00 0.00 C ATOM 79 OG SER A 43 -6.308 -6.360 -8.058 1.00 0.00 O ATOM 0 H SER A 43 -9.050 -5.360 -7.848 1.00 0.00 H new ATOM 0 HA SER A 43 -6.630 -4.480 -6.329 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.193 -4.968 -9.329 1.00 0.00 H new ATOM 0 HB3 SER A 43 -5.633 -4.493 -8.688 1.00 0.00 H new ATOM 0 HG SER A 43 -5.864 -6.834 -8.791 1.00 0.00 H new ATOM 85 N CYS A 44 -7.640 -2.146 -6.463 1.00 0.00 N ATOM 86 CA CYS A 44 -7.892 -0.699 -6.665 1.00 0.00 C ATOM 87 C CYS A 44 -6.964 -0.138 -7.738 1.00 0.00 C ATOM 88 O CYS A 44 -5.884 -0.652 -7.951 1.00 0.00 O ATOM 89 CB CYS A 44 -7.616 0.027 -5.342 1.00 0.00 C ATOM 90 SG CYS A 44 -7.057 1.741 -5.441 1.00 0.00 S ATOM 0 H CYS A 44 -7.585 -2.451 -5.491 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.924 -0.554 -6.983 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.529 0.004 -4.747 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.864 -0.542 -4.795 1.00 0.00 H new ATOM 0 HG CYS A 44 -7.074 2.272 -4.255 1.00 0.00 H new ATOM 95 N ASP A 45 -7.405 0.911 -8.396 1.00 0.00 N ATOM 96 CA ASP A 45 -6.563 1.532 -9.471 1.00 0.00 C ATOM 97 C ASP A 45 -6.439 3.033 -9.264 1.00 0.00 C ATOM 98 O ASP A 45 -6.717 3.809 -10.155 1.00 0.00 O ATOM 99 CB ASP A 45 -7.249 1.281 -10.822 1.00 0.00 C ATOM 100 CG ASP A 45 -8.714 1.711 -10.733 1.00 0.00 C ATOM 101 OD1 ASP A 45 -8.976 2.575 -9.912 1.00 0.00 O ATOM 102 OD2 ASP A 45 -9.489 1.153 -11.491 1.00 0.00 O ATOM 0 H ASP A 45 -8.306 1.361 -8.236 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.567 1.091 -9.442 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -6.742 1.838 -11.609 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.183 0.225 -11.086 1.00 0.00 H new ATOM 107 N HIS A 46 -6.022 3.419 -8.085 1.00 0.00 N ATOM 108 CA HIS A 46 -5.872 4.866 -7.800 1.00 0.00 C ATOM 109 C HIS A 46 -4.511 5.356 -8.373 1.00 0.00 C ATOM 110 O HIS A 46 -3.541 4.627 -8.330 1.00 0.00 O ATOM 111 CB HIS A 46 -5.898 5.025 -6.253 1.00 0.00 C ATOM 112 CG HIS A 46 -5.256 6.349 -5.819 1.00 0.00 C ATOM 113 ND1 HIS A 46 -5.871 7.422 -5.642 1.00 0.00 N ATOM 114 CD2 HIS A 46 -3.940 6.629 -5.523 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.091 8.349 -5.270 1.00 0.00 C ATOM 116 NE2 HIS A 46 -3.829 7.937 -5.164 1.00 0.00 N ATOM 0 H HIS A 46 -5.782 2.794 -7.315 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.668 5.454 -8.257 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -6.928 4.984 -5.898 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.368 4.192 -5.791 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.125 5.922 -5.569 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.413 9.359 -5.062 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.000 8.462 -4.887 1.00 0.00 H new ATOM 124 N PRO A 47 -4.456 6.583 -8.904 1.00 0.00 N ATOM 125 CA PRO A 47 -3.207 7.097 -9.461 1.00 0.00 C ATOM 126 C PRO A 47 -2.022 6.829 -8.527 1.00 0.00 C ATOM 127 O PRO A 47 -1.822 7.527 -7.553 1.00 0.00 O ATOM 128 CB PRO A 47 -3.450 8.629 -9.640 1.00 0.00 C ATOM 129 CG PRO A 47 -4.978 8.881 -9.387 1.00 0.00 C ATOM 130 CD PRO A 47 -5.595 7.524 -8.955 1.00 0.00 C ATOM 0 HA PRO A 47 -2.952 6.609 -10.402 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.843 9.201 -8.938 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.166 8.950 -10.642 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.122 9.634 -8.612 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.462 9.255 -10.289 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.084 7.604 -7.984 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.351 7.190 -9.666 1.00 0.00 H new ATOM 138 N GLY A 48 -1.258 5.814 -8.854 1.00 0.00 N ATOM 139 CA GLY A 48 -0.071 5.469 -8.009 1.00 0.00 C ATOM 140 C GLY A 48 -0.447 4.435 -6.942 1.00 0.00 C ATOM 141 O GLY A 48 -0.375 4.709 -5.760 1.00 0.00 O ATOM 0 H GLY A 48 -1.404 5.213 -9.665 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.727 5.076 -8.638 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.315 6.369 -7.530 1.00 0.00 H new ATOM 145 N CYS A 49 -0.841 3.265 -7.379 1.00 0.00 N ATOM 146 CA CYS A 49 -1.221 2.214 -6.399 1.00 0.00 C ATOM 147 C CYS A 49 -1.216 0.832 -7.036 1.00 0.00 C ATOM 148 O CYS A 49 -1.315 0.692 -8.239 1.00 0.00 O ATOM 149 CB CYS A 49 -2.638 2.502 -5.890 1.00 0.00 C ATOM 150 SG CYS A 49 -3.356 1.301 -4.735 1.00 0.00 S ATOM 0 H CYS A 49 -0.914 2.998 -8.361 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.495 2.228 -5.586 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.632 3.478 -5.404 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.299 2.580 -6.753 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.652 1.318 -4.841 1.00 0.00 H new ATOM 155 N ASP A 50 -1.102 -0.166 -6.204 1.00 0.00 N ATOM 156 CA ASP A 50 -1.087 -1.557 -6.713 1.00 0.00 C ATOM 157 C ASP A 50 -1.379 -2.530 -5.575 1.00 0.00 C ATOM 158 O ASP A 50 -1.042 -3.696 -5.644 1.00 0.00 O ATOM 159 CB ASP A 50 0.314 -1.853 -7.281 1.00 0.00 C ATOM 160 CG ASP A 50 0.446 -1.207 -8.662 1.00 0.00 C ATOM 161 OD1 ASP A 50 -0.406 -1.505 -9.482 1.00 0.00 O ATOM 162 OD2 ASP A 50 1.391 -0.452 -8.817 1.00 0.00 O ATOM 0 H ASP A 50 -1.019 -0.073 -5.192 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.846 -1.674 -7.486 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.081 -1.465 -6.610 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.470 -2.929 -7.354 1.00 0.00 H new ATOM 167 N LYS A 51 -2.007 -2.024 -4.545 1.00 0.00 N ATOM 168 CA LYS A 51 -2.340 -2.886 -3.385 1.00 0.00 C ATOM 169 C LYS A 51 -3.561 -3.763 -3.685 1.00 0.00 C ATOM 170 O LYS A 51 -4.664 -3.273 -3.820 1.00 0.00 O ATOM 171 CB LYS A 51 -2.644 -1.958 -2.181 1.00 0.00 C ATOM 172 CG LYS A 51 -1.340 -1.690 -1.398 1.00 0.00 C ATOM 173 CD LYS A 51 -1.592 -0.626 -0.299 1.00 0.00 C ATOM 174 CE LYS A 51 -1.399 0.789 -0.881 1.00 0.00 C ATOM 175 NZ LYS A 51 0.038 1.182 -0.824 1.00 0.00 N ATOM 0 H LYS A 51 -2.301 -1.051 -4.462 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.503 -3.549 -3.166 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.071 -1.018 -2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.384 -2.421 -1.529 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.981 -2.614 -0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.562 -1.345 -2.079 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.603 -0.731 0.096 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -0.907 -0.782 0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.749 0.816 -1.913 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.001 1.505 -0.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.153 2.137 -1.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.361 1.175 0.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.604 0.508 -1.378 1.00 0.00 H new ATOM 189 N ALA A 52 -3.333 -5.049 -3.779 1.00 0.00 N ATOM 190 CA ALA A 52 -4.458 -5.978 -4.068 1.00 0.00 C ATOM 191 C ALA A 52 -5.261 -6.258 -2.812 1.00 0.00 C ATOM 192 O ALA A 52 -4.834 -5.954 -1.717 1.00 0.00 O ATOM 193 CB ALA A 52 -3.872 -7.302 -4.585 1.00 0.00 C ATOM 0 H ALA A 52 -2.420 -5.490 -3.668 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.115 -5.523 -4.809 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.682 -7.998 -4.803 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.299 -7.116 -5.493 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.219 -7.732 -3.826 1.00 0.00 H new ATOM 199 N PHE A 53 -6.418 -6.836 -2.994 1.00 0.00 N ATOM 200 CA PHE A 53 -7.281 -7.151 -1.816 1.00 0.00 C ATOM 201 C PHE A 53 -8.108 -8.410 -2.061 1.00 0.00 C ATOM 202 O PHE A 53 -8.152 -8.924 -3.163 1.00 0.00 O ATOM 203 CB PHE A 53 -8.234 -5.965 -1.599 1.00 0.00 C ATOM 204 CG PHE A 53 -7.478 -4.836 -0.891 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.172 -4.930 0.456 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.086 -3.707 -1.592 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.487 -3.912 1.088 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.402 -2.692 -0.955 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.103 -2.795 0.383 1.00 0.00 C ATOM 0 H PHE A 53 -6.802 -7.103 -3.901 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.650 -7.321 -0.944 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.622 -5.615 -2.555 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.091 -6.276 -1.001 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.471 -5.804 1.015 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.317 -3.621 -2.643 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.252 -3.993 2.139 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.101 -1.815 -1.509 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.567 -2.000 0.880 1.00 0.00 H new ATOM 219 N VAL A 54 -8.752 -8.882 -1.015 1.00 0.00 N ATOM 220 CA VAL A 54 -9.597 -10.114 -1.137 1.00 0.00 C ATOM 221 C VAL A 54 -11.070 -9.778 -0.961 1.00 0.00 C ATOM 222 O VAL A 54 -11.889 -10.116 -1.793 1.00 0.00 O ATOM 223 CB VAL A 54 -9.184 -11.089 -0.022 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.799 -12.461 -0.303 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.659 -11.215 -0.002 1.00 0.00 C ATOM 0 H VAL A 54 -8.728 -8.466 -0.084 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.451 -10.552 -2.125 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.534 -10.718 0.941 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -9.510 -13.157 0.484 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.885 -12.374 -0.330 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -9.441 -12.830 -1.264 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.361 -11.905 0.787 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.312 -11.592 -0.964 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.216 -10.237 0.185 1.00 0.00 H new ATOM 235 N ARG A 55 -11.386 -9.115 0.124 1.00 0.00 N ATOM 236 CA ARG A 55 -12.809 -8.744 0.376 1.00 0.00 C ATOM 237 C ARG A 55 -13.126 -7.375 -0.213 1.00 0.00 C ATOM 238 O ARG A 55 -12.237 -6.641 -0.596 1.00 0.00 O ATOM 239 CB ARG A 55 -13.035 -8.693 1.898 1.00 0.00 C ATOM 240 CG ARG A 55 -12.410 -9.942 2.545 1.00 0.00 C ATOM 241 CD ARG A 55 -13.014 -10.152 3.941 1.00 0.00 C ATOM 242 NE ARG A 55 -13.291 -8.824 4.558 1.00 0.00 N ATOM 243 CZ ARG A 55 -14.025 -8.758 5.637 1.00 0.00 C ATOM 244 NH1 ARG A 55 -14.573 -9.852 6.095 1.00 0.00 N ATOM 245 NH2 ARG A 55 -14.186 -7.603 6.221 1.00 0.00 N ATOM 0 H ARG A 55 -10.724 -8.817 0.840 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.458 -9.484 -0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.587 -7.791 2.314 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -14.102 -8.650 2.118 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.593 -10.818 1.922 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.329 -9.824 2.619 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.934 -10.732 3.869 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.326 -10.721 4.566 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.911 -7.974 4.142 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.425 -10.738 5.612 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -15.149 -9.820 6.936 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.742 -6.770 5.835 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -14.756 -7.533 7.064 1.00 0.00 H new ATOM 259 N ASN A 56 -14.391 -7.056 -0.274 1.00 0.00 N ATOM 260 CA ASN A 56 -14.786 -5.740 -0.836 1.00 0.00 C ATOM 261 C ASN A 56 -14.540 -4.618 0.166 1.00 0.00 C ATOM 262 O ASN A 56 -13.897 -3.637 -0.146 1.00 0.00 O ATOM 263 CB ASN A 56 -16.287 -5.785 -1.162 1.00 0.00 C ATOM 264 CG ASN A 56 -16.685 -4.496 -1.885 1.00 0.00 C ATOM 265 OD1 ASN A 56 -17.838 -4.278 -2.197 1.00 0.00 O ATOM 266 ND2 ASN A 56 -15.763 -3.617 -2.166 1.00 0.00 N ATOM 0 H ASN A 56 -15.161 -7.648 0.040 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.191 -5.545 -1.728 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.510 -6.650 -1.787 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.867 -5.896 -0.246 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -16.012 -2.752 -2.645 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -14.793 -3.795 -1.906 1.00 0.00 H new ATOM 273 N HIS A 57 -15.057 -4.789 1.359 1.00 0.00 N ATOM 274 CA HIS A 57 -14.868 -3.741 2.405 1.00 0.00 C ATOM 275 C HIS A 57 -13.449 -3.189 2.388 1.00 0.00 C ATOM 276 O HIS A 57 -13.250 -1.990 2.412 1.00 0.00 O ATOM 277 CB HIS A 57 -15.133 -4.375 3.779 1.00 0.00 C ATOM 278 CG HIS A 57 -16.602 -4.801 3.867 1.00 0.00 C ATOM 279 ND1 HIS A 57 -17.082 -5.823 3.334 1.00 0.00 N ATOM 280 CD2 HIS A 57 -17.660 -4.191 4.513 1.00 0.00 C ATOM 281 CE1 HIS A 57 -18.323 -5.932 3.571 1.00 0.00 C ATOM 282 NE2 HIS A 57 -18.787 -4.931 4.319 1.00 0.00 N ATOM 0 H HIS A 57 -15.598 -5.604 1.650 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.558 -2.921 2.206 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -14.483 -5.238 3.925 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -14.901 -3.663 4.571 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -17.603 -3.274 5.081 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -18.935 -6.744 3.208 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -19.735 -4.764 4.657 1.00 0.00 H new ATOM 290 N ASP A 58 -12.480 -4.067 2.348 1.00 0.00 N ATOM 291 CA ASP A 58 -11.075 -3.587 2.328 1.00 0.00 C ATOM 292 C ASP A 58 -10.916 -2.495 1.278 1.00 0.00 C ATOM 293 O ASP A 58 -10.394 -1.440 1.553 1.00 0.00 O ATOM 294 CB ASP A 58 -10.159 -4.767 1.968 1.00 0.00 C ATOM 295 CG ASP A 58 -10.490 -5.959 2.868 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.051 -5.703 3.920 1.00 0.00 O ATOM 297 OD2 ASP A 58 -10.163 -7.058 2.451 1.00 0.00 O ATOM 0 H ASP A 58 -12.602 -5.080 2.329 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.811 -3.185 3.306 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.293 -5.039 0.921 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.114 -4.482 2.092 1.00 0.00 H new ATOM 302 N LEU A 59 -11.384 -2.780 0.093 1.00 0.00 N ATOM 303 CA LEU A 59 -11.284 -1.786 -1.010 1.00 0.00 C ATOM 304 C LEU A 59 -12.017 -0.499 -0.621 1.00 0.00 C ATOM 305 O LEU A 59 -11.583 0.588 -0.943 1.00 0.00 O ATOM 306 CB LEU A 59 -11.957 -2.425 -2.268 1.00 0.00 C ATOM 307 CG LEU A 59 -11.199 -2.037 -3.558 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.219 -0.506 -3.717 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.722 -2.556 -3.503 1.00 0.00 C ATOM 0 H LEU A 59 -11.832 -3.661 -0.158 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.243 -1.534 -1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -11.974 -3.510 -2.164 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -12.994 -2.095 -2.338 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.690 -2.498 -4.415 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.685 -0.228 -4.626 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.251 -0.160 -3.782 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.735 -0.044 -2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.203 -2.274 -4.419 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.213 -2.114 -2.647 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.721 -3.642 -3.405 1.00 0.00 H new ATOM 321 N ILE A 60 -13.117 -0.649 0.072 1.00 0.00 N ATOM 322 CA ILE A 60 -13.875 0.553 0.483 1.00 0.00 C ATOM 323 C ILE A 60 -13.075 1.364 1.487 1.00 0.00 C ATOM 324 O ILE A 60 -12.993 2.573 1.391 1.00 0.00 O ATOM 325 CB ILE A 60 -15.189 0.111 1.135 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.899 -0.894 0.231 1.00 0.00 C ATOM 327 CG2 ILE A 60 -16.096 1.347 1.303 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.287 -1.218 0.807 1.00 0.00 C ATOM 0 H ILE A 60 -13.513 -1.543 0.364 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.072 1.168 -0.395 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.981 -0.348 2.101 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -15.998 -0.486 -0.775 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.307 -1.805 0.149 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -17.036 1.048 1.766 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.597 2.081 1.936 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.297 1.787 0.326 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.791 -1.935 0.160 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.177 -1.644 1.804 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.879 -0.304 0.866 1.00 0.00 H new ATOM 340 N ARG A 61 -12.496 0.684 2.436 1.00 0.00 N ATOM 341 CA ARG A 61 -11.694 1.396 3.459 1.00 0.00 C ATOM 342 C ARG A 61 -10.328 1.776 2.899 1.00 0.00 C ATOM 343 O ARG A 61 -9.681 2.680 3.390 1.00 0.00 O ATOM 344 CB ARG A 61 -11.498 0.456 4.664 1.00 0.00 C ATOM 345 CG ARG A 61 -11.080 1.285 5.885 1.00 0.00 C ATOM 346 CD ARG A 61 -10.522 0.351 6.962 1.00 0.00 C ATOM 347 NE ARG A 61 -9.342 -0.375 6.412 1.00 0.00 N ATOM 348 CZ ARG A 61 -8.361 0.305 5.883 1.00 0.00 C ATOM 349 NH1 ARG A 61 -7.994 1.424 6.445 1.00 0.00 N ATOM 350 NH2 ARG A 61 -7.779 -0.159 4.810 1.00 0.00 N ATOM 0 H ARG A 61 -12.545 -0.329 2.545 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.215 2.306 3.757 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.422 -0.083 4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.737 -0.291 4.438 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -10.328 2.021 5.600 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -11.935 1.838 6.274 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -10.234 0.923 7.844 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -11.287 -0.359 7.278 1.00 0.00 H new ATOM 0 HE ARG A 61 -9.301 -1.394 6.449 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.472 1.754 7.284 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.230 1.969 6.046 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -8.093 -1.039 4.400 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.011 0.358 4.382 1.00 0.00 H new ATOM 364 N HIS A 62 -9.910 1.073 1.873 1.00 0.00 N ATOM 365 CA HIS A 62 -8.586 1.374 1.258 1.00 0.00 C ATOM 366 C HIS A 62 -8.730 2.445 0.168 1.00 0.00 C ATOM 367 O HIS A 62 -7.796 3.167 -0.120 1.00 0.00 O ATOM 368 CB HIS A 62 -8.025 0.059 0.637 1.00 0.00 C ATOM 369 CG HIS A 62 -6.939 0.385 -0.391 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.715 0.225 -0.214 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.064 0.970 -1.630 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.044 0.656 -1.198 1.00 0.00 C ATOM 373 NE2 HIS A 62 -5.821 1.161 -2.159 1.00 0.00 N ATOM 0 H HIS A 62 -10.428 0.309 1.440 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.905 1.755 2.019 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.615 -0.577 1.422 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.831 -0.501 0.162 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -7.996 1.235 -2.107 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -3.966 0.619 -1.253 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -5.556 1.578 -3.051 1.00 0.00 H new ATOM 381 N LYS A 63 -9.894 2.524 -0.419 1.00 0.00 N ATOM 382 CA LYS A 63 -10.106 3.535 -1.484 1.00 0.00 C ATOM 383 C LYS A 63 -10.310 4.931 -0.896 1.00 0.00 C ATOM 384 O LYS A 63 -9.488 5.806 -1.078 1.00 0.00 O ATOM 385 CB LYS A 63 -11.360 3.138 -2.282 1.00 0.00 C ATOM 386 CG LYS A 63 -11.682 4.236 -3.309 1.00 0.00 C ATOM 387 CD LYS A 63 -12.625 3.673 -4.378 1.00 0.00 C ATOM 388 CE LYS A 63 -13.923 3.207 -3.714 1.00 0.00 C ATOM 389 NZ LYS A 63 -14.989 3.010 -4.735 1.00 0.00 N ATOM 0 H LYS A 63 -10.699 1.935 -0.206 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.224 3.564 -2.123 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.196 2.187 -2.789 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.204 2.997 -1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.145 5.089 -2.813 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.764 4.597 -3.772 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.840 4.435 -5.127 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.149 2.841 -4.897 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.749 2.275 -3.176 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -14.247 3.943 -2.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -15.863 2.694 -4.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -15.166 3.908 -5.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -14.684 2.291 -5.421 1.00 0.00 H new ATOM 403 N LYS A 64 -11.401 5.116 -0.202 1.00 0.00 N ATOM 404 CA LYS A 64 -11.660 6.451 0.396 1.00 0.00 C ATOM 405 C LYS A 64 -10.439 6.955 1.165 1.00 0.00 C ATOM 406 O LYS A 64 -10.377 8.107 1.550 1.00 0.00 O ATOM 407 CB LYS A 64 -12.864 6.336 1.361 1.00 0.00 C ATOM 408 CG LYS A 64 -12.451 5.575 2.631 1.00 0.00 C ATOM 409 CD LYS A 64 -13.714 5.180 3.421 1.00 0.00 C ATOM 410 CE LYS A 64 -13.337 4.895 4.882 1.00 0.00 C ATOM 411 NZ LYS A 64 -14.416 4.123 5.558 1.00 0.00 N ATOM 0 H LYS A 64 -12.114 4.408 -0.026 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.875 7.161 -0.403 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -13.225 7.330 1.624 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -13.687 5.818 0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -11.880 4.685 2.366 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -11.802 6.198 3.247 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.451 5.982 3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -14.174 4.298 2.975 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -12.403 4.335 4.920 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.168 5.834 5.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -14.145 3.939 6.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.300 4.671 5.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.558 3.219 5.064 1.00 0.00 H new