USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 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 150:sc= -2.5! USER MOD Set 1.2: A 49 CYS SG : rot 160:sc= -3.25 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -1.3 X(o=-7.1,f=-6.8) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 64:sc= 1.23 USER MOD Single : A 46 HIS : no HD1:sc= -1.14 K(o=-1.1,f=-2.2!) USER MOD Single : A 51 LYS NZ :NH3+ 147:sc= -11.2! (180deg=-12!) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.103 F(o=-2.1,f=-0.1) USER MOD Single : A 57 HIS : no HD1:sc= -0.106 K(o=-0.11,f=-1.2!) USER MOD Single : A 63 LYS NZ :NH3+ -123:sc= -0.877 (180deg=-1.59) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.554 -7.262 -6.367 1.00 0.00 N ATOM 54 CA TYR A 42 -11.280 -5.976 -5.649 1.00 0.00 C ATOM 55 C TYR A 42 -9.838 -5.552 -5.825 1.00 0.00 C ATOM 56 O TYR A 42 -9.007 -5.795 -4.987 1.00 0.00 O ATOM 57 CB TYR A 42 -11.572 -6.175 -4.151 1.00 0.00 C ATOM 58 CG TYR A 42 -13.073 -6.398 -3.985 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.932 -5.319 -3.945 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.593 -7.671 -3.905 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.289 -5.509 -3.829 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.954 -7.863 -3.788 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.814 -6.783 -3.749 1.00 0.00 C ATOM 64 OH TYR A 42 -17.175 -6.974 -3.628 1.00 0.00 O ATOM 0 HA TYR A 42 -11.919 -5.197 -6.065 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.016 -7.029 -3.765 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.252 -5.302 -3.582 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.535 -4.316 -4.005 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.931 -8.524 -3.934 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.949 -4.655 -3.800 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.350 -8.866 -3.726 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.368 -7.934 -3.586 1.00 0.00 H new ATOM 74 N SER A 43 -9.572 -4.940 -6.939 1.00 0.00 N ATOM 75 CA SER A 43 -8.185 -4.467 -7.236 1.00 0.00 C ATOM 76 C SER A 43 -8.212 -2.988 -7.571 1.00 0.00 C ATOM 77 O SER A 43 -8.522 -2.610 -8.683 1.00 0.00 O ATOM 78 CB SER A 43 -7.665 -5.236 -8.452 1.00 0.00 C ATOM 79 OG SER A 43 -8.639 -4.995 -9.457 1.00 0.00 O ATOM 0 H SER A 43 -10.258 -4.742 -7.667 1.00 0.00 H new ATOM 0 HA SER A 43 -7.544 -4.632 -6.370 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.681 -4.881 -8.757 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.567 -6.300 -8.239 1.00 0.00 H new ATOM 0 HG SER A 43 -8.658 -4.039 -9.671 1.00 0.00 H new ATOM 85 N CYS A 44 -7.886 -2.167 -6.608 1.00 0.00 N ATOM 86 CA CYS A 44 -7.897 -0.710 -6.878 1.00 0.00 C ATOM 87 C CYS A 44 -6.966 -0.365 -8.026 1.00 0.00 C ATOM 88 O CYS A 44 -6.126 -1.154 -8.412 1.00 0.00 O ATOM 89 CB CYS A 44 -7.428 0.039 -5.614 1.00 0.00 C ATOM 90 SG CYS A 44 -6.563 1.613 -5.865 1.00 0.00 S ATOM 0 H CYS A 44 -7.618 -2.441 -5.663 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.911 -0.414 -7.147 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.300 0.228 -4.988 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.770 -0.624 -5.052 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.788 2.398 -4.853 1.00 0.00 H new ATOM 95 N ASP A 45 -7.136 0.813 -8.549 1.00 0.00 N ATOM 96 CA ASP A 45 -6.278 1.257 -9.679 1.00 0.00 C ATOM 97 C ASP A 45 -6.151 2.771 -9.677 1.00 0.00 C ATOM 98 O ASP A 45 -6.388 3.420 -10.676 1.00 0.00 O ATOM 99 CB ASP A 45 -6.939 0.819 -10.997 1.00 0.00 C ATOM 100 CG ASP A 45 -8.403 1.267 -11.003 1.00 0.00 C ATOM 101 OD1 ASP A 45 -8.606 2.453 -10.797 1.00 0.00 O ATOM 102 OD2 ASP A 45 -9.234 0.400 -11.213 1.00 0.00 O ATOM 0 H ASP A 45 -7.834 1.490 -8.242 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.287 0.814 -9.577 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -6.410 1.255 -11.845 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -6.878 -0.264 -11.105 1.00 0.00 H new ATOM 107 N HIS A 46 -5.776 3.313 -8.541 1.00 0.00 N ATOM 108 CA HIS A 46 -5.624 4.785 -8.433 1.00 0.00 C ATOM 109 C HIS A 46 -4.138 5.172 -8.691 1.00 0.00 C ATOM 110 O HIS A 46 -3.249 4.521 -8.177 1.00 0.00 O ATOM 111 CB HIS A 46 -6.016 5.159 -6.988 1.00 0.00 C ATOM 112 CG HIS A 46 -5.751 6.635 -6.728 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.448 7.578 -7.157 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.753 7.221 -5.989 1.00 0.00 C ATOM 115 CE1 HIS A 46 -6.000 8.697 -6.770 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.911 8.572 -6.014 1.00 0.00 N ATOM 0 H HIS A 46 -5.570 2.792 -7.688 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.247 5.307 -9.160 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.071 4.938 -6.822 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.449 4.552 -6.282 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.967 6.693 -5.470 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.450 9.645 -7.024 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -4.346 9.296 -5.571 1.00 0.00 H new ATOM 124 N PRO A 47 -3.877 6.232 -9.483 1.00 0.00 N ATOM 125 CA PRO A 47 -2.494 6.631 -9.755 1.00 0.00 C ATOM 126 C PRO A 47 -1.685 6.773 -8.464 1.00 0.00 C ATOM 127 O PRO A 47 -2.075 7.478 -7.554 1.00 0.00 O ATOM 128 CB PRO A 47 -2.604 8.003 -10.498 1.00 0.00 C ATOM 129 CG PRO A 47 -4.127 8.261 -10.761 1.00 0.00 C ATOM 130 CD PRO A 47 -4.907 7.085 -10.115 1.00 0.00 C ATOM 0 HA PRO A 47 -1.972 5.882 -10.350 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.176 8.804 -9.895 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.049 7.979 -11.436 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.437 9.212 -10.329 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.329 8.316 -11.831 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.624 7.447 -9.378 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.472 6.530 -10.864 1.00 0.00 H new ATOM 138 N GLY A 48 -0.569 6.092 -8.416 1.00 0.00 N ATOM 139 CA GLY A 48 0.294 6.164 -7.199 1.00 0.00 C ATOM 140 C GLY A 48 -0.146 5.132 -6.158 1.00 0.00 C ATOM 141 O GLY A 48 -0.081 5.385 -4.970 1.00 0.00 O ATOM 0 H GLY A 48 -0.219 5.492 -9.163 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.334 5.989 -7.474 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.242 7.165 -6.770 1.00 0.00 H new ATOM 145 N CYS A 49 -0.589 3.979 -6.619 1.00 0.00 N ATOM 146 CA CYS A 49 -1.034 2.922 -5.659 1.00 0.00 C ATOM 147 C CYS A 49 -0.626 1.520 -6.157 1.00 0.00 C ATOM 148 O CYS A 49 -0.507 1.291 -7.345 1.00 0.00 O ATOM 149 CB CYS A 49 -2.576 3.019 -5.525 1.00 0.00 C ATOM 150 SG CYS A 49 -3.278 2.653 -3.902 1.00 0.00 S ATOM 0 H CYS A 49 -0.659 3.731 -7.606 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.557 3.076 -4.691 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.878 4.028 -5.806 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.023 2.339 -6.250 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.468 3.169 -3.818 1.00 0.00 H new ATOM 155 N ASP A 50 -0.420 0.612 -5.225 1.00 0.00 N ATOM 156 CA ASP A 50 -0.018 -0.780 -5.608 1.00 0.00 C ATOM 157 C ASP A 50 -0.498 -1.781 -4.558 1.00 0.00 C ATOM 158 O ASP A 50 0.290 -2.415 -3.885 1.00 0.00 O ATOM 159 CB ASP A 50 1.514 -0.835 -5.680 1.00 0.00 C ATOM 160 CG ASP A 50 2.004 0.126 -6.765 1.00 0.00 C ATOM 161 OD1 ASP A 50 2.018 -0.307 -7.905 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.335 1.240 -6.391 1.00 0.00 O ATOM 0 H ASP A 50 -0.513 0.776 -4.223 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.464 -1.035 -6.569 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.945 -0.564 -4.716 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.843 -1.850 -5.902 1.00 0.00 H new ATOM 167 N LYS A 51 -1.792 -1.896 -4.450 1.00 0.00 N ATOM 168 CA LYS A 51 -2.403 -2.839 -3.461 1.00 0.00 C ATOM 169 C LYS A 51 -3.070 -4.018 -4.125 1.00 0.00 C ATOM 170 O LYS A 51 -2.932 -4.253 -5.309 1.00 0.00 O ATOM 171 CB LYS A 51 -3.488 -2.066 -2.679 1.00 0.00 C ATOM 172 CG LYS A 51 -4.590 -1.532 -3.649 1.00 0.00 C ATOM 173 CD LYS A 51 -4.065 -0.292 -4.462 1.00 0.00 C ATOM 174 CE LYS A 51 -3.975 -0.605 -5.987 1.00 0.00 C ATOM 175 NZ LYS A 51 -3.571 -2.013 -6.233 1.00 0.00 N ATOM 0 H LYS A 51 -2.464 -1.372 -5.010 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.607 -3.216 -2.818 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.939 -2.718 -1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.033 -1.233 -2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.890 -2.323 -4.337 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.476 -1.251 -3.080 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.730 0.557 -4.302 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.082 -0.002 -4.090 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -4.941 -0.416 -6.456 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.256 0.068 -6.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.027 -2.358 -7.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.538 -2.064 -6.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.865 -2.604 -5.429 1.00 0.00 H new ATOM 189 N ALA A 52 -3.781 -4.726 -3.330 1.00 0.00 N ATOM 190 CA ALA A 52 -4.506 -5.915 -3.824 1.00 0.00 C ATOM 191 C ALA A 52 -5.449 -6.423 -2.743 1.00 0.00 C ATOM 192 O ALA A 52 -5.171 -6.287 -1.568 1.00 0.00 O ATOM 193 CB ALA A 52 -3.493 -7.003 -4.171 1.00 0.00 C ATOM 0 H ALA A 52 -3.899 -4.534 -2.335 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.085 -5.653 -4.709 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.018 -7.886 -4.537 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.816 -6.637 -4.943 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.920 -7.264 -3.281 1.00 0.00 H new ATOM 199 N PHE A 53 -6.552 -7.000 -3.148 1.00 0.00 N ATOM 200 CA PHE A 53 -7.518 -7.516 -2.132 1.00 0.00 C ATOM 201 C PHE A 53 -8.313 -8.700 -2.657 1.00 0.00 C ATOM 202 O PHE A 53 -8.018 -9.250 -3.698 1.00 0.00 O ATOM 203 CB PHE A 53 -8.513 -6.387 -1.818 1.00 0.00 C ATOM 204 CG PHE A 53 -7.793 -5.246 -1.083 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.298 -5.426 0.197 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.648 -4.008 -1.687 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.675 -4.382 0.857 1.00 0.00 C ATOM 208 CE2 PHE A 53 -7.031 -2.974 -1.026 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.545 -3.157 0.240 1.00 0.00 C ATOM 0 H PHE A 53 -6.823 -7.135 -4.122 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.958 -7.838 -1.254 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.957 -6.014 -2.741 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.329 -6.769 -1.204 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.399 -6.385 0.682 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.024 -3.854 -2.688 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.291 -4.527 1.856 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.929 -2.013 -1.507 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.060 -2.341 0.755 1.00 0.00 H new ATOM 219 N VAL A 54 -9.317 -9.060 -1.903 1.00 0.00 N ATOM 220 CA VAL A 54 -10.186 -10.201 -2.289 1.00 0.00 C ATOM 221 C VAL A 54 -11.601 -9.951 -1.767 1.00 0.00 C ATOM 222 O VAL A 54 -12.575 -10.282 -2.413 1.00 0.00 O ATOM 223 CB VAL A 54 -9.626 -11.488 -1.643 1.00 0.00 C ATOM 224 CG1 VAL A 54 -8.486 -12.030 -2.508 1.00 0.00 C ATOM 225 CG2 VAL A 54 -9.084 -11.161 -0.250 1.00 0.00 C ATOM 0 H VAL A 54 -9.572 -8.605 -1.027 1.00 0.00 H new ATOM 0 HA VAL A 54 -10.209 -10.306 -3.374 1.00 0.00 H new ATOM 0 HB VAL A 54 -10.418 -12.233 -1.565 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.087 -12.938 -2.057 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -8.862 -12.256 -3.506 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -7.696 -11.283 -2.578 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -8.688 -12.067 0.208 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -8.289 -10.420 -0.334 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -9.888 -10.763 0.369 1.00 0.00 H new ATOM 235 N ARG A 55 -11.679 -9.364 -0.593 1.00 0.00 N ATOM 236 CA ARG A 55 -13.008 -9.071 0.006 1.00 0.00 C ATOM 237 C ARG A 55 -13.528 -7.726 -0.489 1.00 0.00 C ATOM 238 O ARG A 55 -12.987 -7.158 -1.416 1.00 0.00 O ATOM 239 CB ARG A 55 -12.842 -9.008 1.532 1.00 0.00 C ATOM 240 CG ARG A 55 -12.600 -10.423 2.071 1.00 0.00 C ATOM 241 CD ARG A 55 -12.060 -10.332 3.499 1.00 0.00 C ATOM 242 NE ARG A 55 -12.979 -9.489 4.311 1.00 0.00 N ATOM 243 CZ ARG A 55 -12.779 -9.376 5.595 1.00 0.00 C ATOM 244 NH1 ARG A 55 -11.883 -8.529 6.022 1.00 0.00 N ATOM 245 NH2 ARG A 55 -13.483 -10.113 6.410 1.00 0.00 N ATOM 0 H ARG A 55 -10.877 -9.079 -0.031 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.716 -9.849 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.006 -8.359 1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.733 -8.579 1.990 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -13.528 -10.994 2.056 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.890 -10.951 1.434 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.978 -11.328 3.935 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.058 -9.902 3.496 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.759 -9.004 3.867 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.352 -7.969 5.355 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.713 -8.427 7.023 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.176 -10.764 6.040 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.340 -10.038 7.417 1.00 0.00 H new ATOM 259 N ASN A 56 -14.568 -7.230 0.145 1.00 0.00 N ATOM 260 CA ASN A 56 -15.143 -5.911 -0.280 1.00 0.00 C ATOM 261 C ASN A 56 -14.726 -4.785 0.660 1.00 0.00 C ATOM 262 O ASN A 56 -14.003 -3.891 0.269 1.00 0.00 O ATOM 263 CB ASN A 56 -16.677 -6.028 -0.252 1.00 0.00 C ATOM 264 CG ASN A 56 -17.297 -4.699 -0.691 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.590 -3.880 -1.420 1.00 0.00 O flip ATOM 266 ND2 ASN A 56 -18.429 -4.394 -0.373 1.00 0.00 N flip ATOM 0 H ASN A 56 -15.039 -7.677 0.931 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.773 -5.675 -1.278 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -17.004 -6.830 -0.914 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -17.015 -6.285 0.752 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.987 -5.030 0.197 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.821 -3.502 -0.676 1.00 0.00 H new ATOM 273 N HIS A 57 -15.192 -4.849 1.883 1.00 0.00 N ATOM 274 CA HIS A 57 -14.838 -3.788 2.874 1.00 0.00 C ATOM 275 C HIS A 57 -13.394 -3.323 2.723 1.00 0.00 C ATOM 276 O HIS A 57 -13.109 -2.154 2.855 1.00 0.00 O ATOM 277 CB HIS A 57 -15.031 -4.365 4.285 1.00 0.00 C ATOM 278 CG HIS A 57 -16.347 -5.145 4.332 1.00 0.00 C ATOM 279 ND1 HIS A 57 -16.448 -6.383 4.219 1.00 0.00 N ATOM 280 CD2 HIS A 57 -17.640 -4.683 4.493 1.00 0.00 C ATOM 281 CE1 HIS A 57 -17.657 -6.760 4.291 1.00 0.00 C ATOM 282 NE2 HIS A 57 -18.497 -5.739 4.466 1.00 0.00 N ATOM 0 H HIS A 57 -15.800 -5.588 2.236 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.483 -2.927 2.702 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -14.197 -5.019 4.541 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.044 -3.561 5.021 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -17.924 -3.649 4.620 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -17.971 -7.791 4.219 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -19.513 -5.748 4.556 1.00 0.00 H new ATOM 290 N ASP A 58 -12.508 -4.236 2.451 1.00 0.00 N ATOM 291 CA ASP A 58 -11.090 -3.830 2.294 1.00 0.00 C ATOM 292 C ASP A 58 -10.976 -2.693 1.281 1.00 0.00 C ATOM 293 O ASP A 58 -10.304 -1.710 1.520 1.00 0.00 O ATOM 294 CB ASP A 58 -10.286 -5.036 1.786 1.00 0.00 C ATOM 295 CG ASP A 58 -10.570 -6.249 2.678 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.404 -6.095 3.557 1.00 0.00 O ATOM 297 OD2 ASP A 58 -9.935 -7.261 2.431 1.00 0.00 O ATOM 0 H ASP A 58 -12.701 -5.231 2.332 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.703 -3.490 3.255 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.556 -5.259 0.754 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.221 -4.806 1.794 1.00 0.00 H new ATOM 302 N LEU A 59 -11.635 -2.854 0.166 1.00 0.00 N ATOM 303 CA LEU A 59 -11.583 -1.797 -0.879 1.00 0.00 C ATOM 304 C LEU A 59 -12.178 -0.502 -0.330 1.00 0.00 C ATOM 305 O LEU A 59 -11.738 0.564 -0.665 1.00 0.00 O ATOM 306 CB LEU A 59 -12.431 -2.302 -2.098 1.00 0.00 C ATOM 307 CG LEU A 59 -11.761 -1.916 -3.441 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.670 -0.384 -3.546 1.00 0.00 C ATOM 309 CD2 LEU A 59 -10.334 -2.547 -3.538 1.00 0.00 C ATOM 0 H LEU A 59 -12.204 -3.668 -0.064 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.555 -1.600 -1.183 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.545 -3.385 -2.043 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.432 -1.874 -2.051 1.00 0.00 H new ATOM 0 HG LEU A 59 -12.364 -2.300 -4.264 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -11.199 -0.111 -4.490 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.672 0.044 -3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -11.075 0.003 -2.719 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.876 -2.267 -4.487 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.718 -2.182 -2.716 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.411 -3.633 -3.479 1.00 0.00 H new ATOM 321 N ILE A 60 -13.165 -0.626 0.516 1.00 0.00 N ATOM 322 CA ILE A 60 -13.780 0.599 1.083 1.00 0.00 C ATOM 323 C ILE A 60 -12.828 1.250 2.083 1.00 0.00 C ATOM 324 O ILE A 60 -12.595 2.440 2.036 1.00 0.00 O ATOM 325 CB ILE A 60 -15.101 0.208 1.792 1.00 0.00 C ATOM 326 CG1 ILE A 60 -16.197 -0.035 0.754 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.559 1.370 2.709 1.00 0.00 C ATOM 328 CD1 ILE A 60 -15.722 -1.073 -0.264 1.00 0.00 C ATOM 0 H ILE A 60 -13.564 -1.510 0.833 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.983 1.312 0.284 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.930 -0.696 2.376 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -17.106 -0.383 1.245 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -16.445 0.898 0.248 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.488 1.095 3.208 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -14.791 1.568 3.456 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -15.721 2.265 2.109 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -16.506 -1.244 -1.002 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -14.825 -0.708 -0.765 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -15.496 -2.008 0.248 1.00 0.00 H new ATOM 340 N ARG A 61 -12.302 0.461 2.968 1.00 0.00 N ATOM 341 CA ARG A 61 -11.372 1.022 3.965 1.00 0.00 C ATOM 342 C ARG A 61 -10.064 1.411 3.290 1.00 0.00 C ATOM 343 O ARG A 61 -9.295 2.188 3.818 1.00 0.00 O ATOM 344 CB ARG A 61 -11.096 -0.049 5.043 1.00 0.00 C ATOM 345 CG ARG A 61 -10.596 0.641 6.323 1.00 0.00 C ATOM 346 CD ARG A 61 -9.950 -0.399 7.249 1.00 0.00 C ATOM 347 NE ARG A 61 -8.552 -0.649 6.797 1.00 0.00 N ATOM 348 CZ ARG A 61 -7.634 0.253 7.025 1.00 0.00 C ATOM 349 NH1 ARG A 61 -7.549 0.783 8.214 1.00 0.00 N ATOM 350 NH2 ARG A 61 -6.829 0.593 6.054 1.00 0.00 N ATOM 0 H ARG A 61 -12.476 -0.541 3.042 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.813 1.908 4.422 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.004 -0.615 5.251 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.352 -0.760 4.684 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.874 1.417 6.071 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -11.426 1.131 6.832 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -9.954 -0.041 8.278 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -10.523 -1.326 7.232 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.314 -1.516 6.314 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.193 0.492 8.949 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -6.838 1.488 8.408 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.923 0.156 5.137 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -6.106 1.295 6.213 1.00 0.00 H new ATOM 364 N HIS A 62 -9.835 0.856 2.116 1.00 0.00 N ATOM 365 CA HIS A 62 -8.580 1.179 1.381 1.00 0.00 C ATOM 366 C HIS A 62 -8.764 2.432 0.504 1.00 0.00 C ATOM 367 O HIS A 62 -7.928 3.314 0.503 1.00 0.00 O ATOM 368 CB HIS A 62 -8.205 -0.032 0.486 1.00 0.00 C ATOM 369 CG HIS A 62 -7.147 0.403 -0.533 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.911 0.355 -0.348 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.322 1.030 -1.742 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.278 0.900 -1.302 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.094 1.376 -2.246 1.00 0.00 N ATOM 0 H HIS A 62 -10.461 0.201 1.646 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.786 1.382 2.100 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.823 -0.848 1.099 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.090 -0.407 -0.028 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.468 -0.069 0.467 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.272 1.220 -2.219 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.201 0.971 -1.346 1.00 0.00 H new ATOM 381 N LYS A 63 -9.853 2.485 -0.225 1.00 0.00 N ATOM 382 CA LYS A 63 -10.088 3.670 -1.096 1.00 0.00 C ATOM 383 C LYS A 63 -10.031 4.966 -0.281 1.00 0.00 C ATOM 384 O LYS A 63 -9.985 6.046 -0.834 1.00 0.00 O ATOM 385 CB LYS A 63 -11.489 3.514 -1.792 1.00 0.00 C ATOM 386 CG LYS A 63 -12.625 4.118 -0.940 1.00 0.00 C ATOM 387 CD LYS A 63 -13.969 3.777 -1.597 1.00 0.00 C ATOM 388 CE LYS A 63 -15.088 4.529 -0.874 1.00 0.00 C ATOM 389 NZ LYS A 63 -15.220 4.045 0.528 1.00 0.00 N ATOM 0 H LYS A 63 -10.578 1.768 -0.253 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.306 3.725 -1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.467 4.002 -2.766 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.691 2.458 -1.970 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.589 3.720 0.074 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.506 5.199 -0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.952 4.052 -2.652 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -14.148 2.703 -1.551 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.877 5.598 -0.877 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -16.030 4.388 -1.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -16.191 3.709 0.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -14.552 3.264 0.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -15.009 4.823 1.185 1.00 0.00 H new ATOM 403 N LYS A 64 -10.034 4.833 1.020 1.00 0.00 N ATOM 404 CA LYS A 64 -9.980 6.047 1.873 1.00 0.00 C ATOM 405 C LYS A 64 -8.879 6.985 1.400 1.00 0.00 C ATOM 406 O LYS A 64 -9.090 8.173 1.258 1.00 0.00 O ATOM 407 CB LYS A 64 -9.683 5.618 3.318 1.00 0.00 C ATOM 408 CG LYS A 64 -10.902 4.875 3.888 1.00 0.00 C ATOM 409 CD LYS A 64 -10.759 4.737 5.425 1.00 0.00 C ATOM 410 CE LYS A 64 -11.293 6.001 6.121 1.00 0.00 C ATOM 411 NZ LYS A 64 -11.328 5.805 7.598 1.00 0.00 N ATOM 0 H LYS A 64 -10.071 3.945 1.520 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.935 6.568 1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -8.804 4.973 3.345 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.456 6.491 3.930 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -11.816 5.417 3.646 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -10.985 3.889 3.431 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.308 3.862 5.772 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -9.713 4.582 5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -10.660 6.854 5.876 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -12.293 6.231 5.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -11.691 6.666 8.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -11.950 5.004 7.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -10.368 5.608 7.945 1.00 0.00 H new