USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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 -163:sc= 0.596 USER MOD Set 1.2: A 49 CYS SG : rot 168:sc= -0.0139 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -2.83 K(o=-2.3,f=-2.8) USER MOD Set 2.1: A 42 TYR OH : rot -177:sc= -0.192 USER MOD Set 2.2: A 56 ASN : amide:sc= 2.03 X(o=1.5,f=1.1) USER MOD Set 2.3: A 57 HIS : no HD1:sc= -0.377 X(o=1.5,f=1.5) USER MOD Single : A 43 SER OG : rot 61:sc= 0.447 USER MOD Single : A 46 HIS : no HD1:sc= -2.23 X(o=-2.2,f=-2.5!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -151:sc= -0.277 (180deg=-1.42!) USER MOD Single : A 64 LYS NZ :NH3+ 155:sc= -0.197 (180deg=-0.852) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.030 -7.888 -6.014 1.00 0.00 N ATOM 54 CA TYR A 42 -10.894 -6.460 -5.642 1.00 0.00 C ATOM 55 C TYR A 42 -9.457 -6.009 -5.739 1.00 0.00 C ATOM 56 O TYR A 42 -8.632 -6.343 -4.917 1.00 0.00 O ATOM 57 CB TYR A 42 -11.373 -6.275 -4.189 1.00 0.00 C ATOM 58 CG TYR A 42 -12.899 -6.371 -4.154 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.672 -5.302 -4.558 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.523 -7.524 -3.726 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.046 -5.384 -4.536 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.899 -7.605 -3.704 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.671 -6.537 -4.109 1.00 0.00 C ATOM 64 OH TYR A 42 -17.049 -6.620 -4.085 1.00 0.00 O ATOM 0 HA TYR A 42 -11.495 -5.864 -6.329 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.933 -7.038 -3.547 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.047 -5.308 -3.805 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.195 -4.393 -4.894 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.930 -8.368 -3.406 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.639 -4.540 -4.855 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.376 -8.513 -3.367 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.318 -7.485 -3.712 1.00 0.00 H new ATOM 74 N SER A 43 -9.186 -5.287 -6.772 1.00 0.00 N ATOM 75 CA SER A 43 -7.803 -4.765 -6.996 1.00 0.00 C ATOM 76 C SER A 43 -7.855 -3.296 -7.394 1.00 0.00 C ATOM 77 O SER A 43 -7.739 -2.960 -8.556 1.00 0.00 O ATOM 78 CB SER A 43 -7.166 -5.559 -8.137 1.00 0.00 C ATOM 79 OG SER A 43 -8.158 -5.565 -9.154 1.00 0.00 O ATOM 0 H SER A 43 -9.864 -5.026 -7.488 1.00 0.00 H new ATOM 0 HA SER A 43 -7.223 -4.868 -6.079 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.245 -5.090 -8.482 1.00 0.00 H new ATOM 0 HB3 SER A 43 -6.911 -6.571 -7.824 1.00 0.00 H new ATOM 0 HG SER A 43 -8.351 -4.644 -9.428 1.00 0.00 H new ATOM 85 N CYS A 44 -8.037 -2.442 -6.415 1.00 0.00 N ATOM 86 CA CYS A 44 -8.103 -0.986 -6.708 1.00 0.00 C ATOM 87 C CYS A 44 -7.051 -0.570 -7.730 1.00 0.00 C ATOM 88 O CYS A 44 -5.964 -1.114 -7.766 1.00 0.00 O ATOM 89 CB CYS A 44 -7.839 -0.225 -5.402 1.00 0.00 C ATOM 90 SG CYS A 44 -7.558 1.555 -5.517 1.00 0.00 S ATOM 0 H CYS A 44 -8.142 -2.694 -5.432 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.087 -0.757 -7.118 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.689 -0.389 -4.739 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.969 -0.673 -4.922 1.00 0.00 H new ATOM 0 HG CYS A 44 -7.004 1.979 -4.420 1.00 0.00 H new ATOM 95 N ASP A 45 -7.399 0.398 -8.545 1.00 0.00 N ATOM 96 CA ASP A 45 -6.447 0.890 -9.588 1.00 0.00 C ATOM 97 C ASP A 45 -6.424 2.410 -9.590 1.00 0.00 C ATOM 98 O ASP A 45 -6.533 3.037 -10.625 1.00 0.00 O ATOM 99 CB ASP A 45 -6.935 0.401 -10.962 1.00 0.00 C ATOM 100 CG ASP A 45 -5.924 0.816 -12.033 1.00 0.00 C ATOM 101 OD1 ASP A 45 -4.801 1.088 -11.641 1.00 0.00 O ATOM 102 OD2 ASP A 45 -6.332 0.837 -13.182 1.00 0.00 O ATOM 0 H ASP A 45 -8.304 0.869 -8.531 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.446 0.514 -9.378 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.051 -0.683 -10.955 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.914 0.825 -11.185 1.00 0.00 H new ATOM 107 N HIS A 46 -6.283 2.974 -8.421 1.00 0.00 N ATOM 108 CA HIS A 46 -6.250 4.450 -8.315 1.00 0.00 C ATOM 109 C HIS A 46 -4.888 4.991 -8.832 1.00 0.00 C ATOM 110 O HIS A 46 -3.868 4.358 -8.637 1.00 0.00 O ATOM 111 CB HIS A 46 -6.427 4.799 -6.807 1.00 0.00 C ATOM 112 CG HIS A 46 -5.917 6.217 -6.506 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.635 7.237 -6.442 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.633 6.654 -6.245 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.951 8.270 -6.170 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.654 7.997 -6.026 1.00 0.00 N ATOM 0 H HIS A 46 -6.190 2.472 -7.538 1.00 0.00 H new ATOM 0 HA HIS A 46 -7.039 4.903 -8.916 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.479 4.721 -6.533 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.885 4.077 -6.197 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.752 6.029 -6.219 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.372 9.259 -6.067 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.882 8.628 -5.809 1.00 0.00 H new ATOM 124 N PRO A 47 -4.889 6.165 -9.486 1.00 0.00 N ATOM 125 CA PRO A 47 -3.644 6.733 -9.997 1.00 0.00 C ATOM 126 C PRO A 47 -2.558 6.750 -8.915 1.00 0.00 C ATOM 127 O PRO A 47 -2.514 7.640 -8.088 1.00 0.00 O ATOM 128 CB PRO A 47 -4.015 8.186 -10.440 1.00 0.00 C ATOM 129 CG PRO A 47 -5.570 8.329 -10.289 1.00 0.00 C ATOM 130 CD PRO A 47 -6.098 6.980 -9.737 1.00 0.00 C ATOM 0 HA PRO A 47 -3.238 6.145 -10.820 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.498 8.921 -9.823 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.710 8.365 -11.471 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.818 9.146 -9.612 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -6.031 8.560 -11.249 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.672 7.126 -8.822 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.760 6.493 -10.453 1.00 0.00 H new ATOM 138 N GLY A 48 -1.702 5.757 -8.948 1.00 0.00 N ATOM 139 CA GLY A 48 -0.600 5.683 -7.930 1.00 0.00 C ATOM 140 C GLY A 48 -0.979 4.726 -6.797 1.00 0.00 C ATOM 141 O GLY A 48 -0.996 5.106 -5.643 1.00 0.00 O ATOM 0 H GLY A 48 -1.716 4.998 -9.630 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.321 5.346 -8.406 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.404 6.676 -7.525 1.00 0.00 H new ATOM 145 N CYS A 49 -1.277 3.494 -7.153 1.00 0.00 N ATOM 146 CA CYS A 49 -1.659 2.484 -6.113 1.00 0.00 C ATOM 147 C CYS A 49 -0.943 1.167 -6.350 1.00 0.00 C ATOM 148 O CYS A 49 -0.473 0.898 -7.438 1.00 0.00 O ATOM 149 CB CYS A 49 -3.169 2.233 -6.210 1.00 0.00 C ATOM 150 SG CYS A 49 -3.883 1.040 -5.051 1.00 0.00 S ATOM 0 H CYS A 49 -1.272 3.148 -8.113 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.382 2.869 -5.131 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.680 3.186 -6.072 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.391 1.896 -7.222 1.00 0.00 H new ATOM 0 HG CYS A 49 -5.180 1.123 -5.087 1.00 0.00 H new ATOM 155 N ASP A 50 -0.872 0.364 -5.323 1.00 0.00 N ATOM 156 CA ASP A 50 -0.188 -0.947 -5.464 1.00 0.00 C ATOM 157 C ASP A 50 -0.618 -1.909 -4.358 1.00 0.00 C ATOM 158 O ASP A 50 0.038 -2.902 -4.110 1.00 0.00 O ATOM 159 CB ASP A 50 1.326 -0.713 -5.356 1.00 0.00 C ATOM 160 CG ASP A 50 1.626 0.064 -4.071 1.00 0.00 C ATOM 161 OD1 ASP A 50 0.740 0.086 -3.233 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.724 0.592 -4.001 1.00 0.00 O ATOM 0 H ASP A 50 -1.256 0.560 -4.399 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.452 -1.386 -6.426 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.854 -1.667 -5.350 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.683 -0.157 -6.223 1.00 0.00 H new ATOM 167 N LYS A 51 -1.723 -1.596 -3.708 1.00 0.00 N ATOM 168 CA LYS A 51 -2.220 -2.484 -2.607 1.00 0.00 C ATOM 169 C LYS A 51 -3.395 -3.337 -3.079 1.00 0.00 C ATOM 170 O LYS A 51 -4.541 -2.966 -2.917 1.00 0.00 O ATOM 171 CB LYS A 51 -2.688 -1.595 -1.440 1.00 0.00 C ATOM 172 CG LYS A 51 -1.683 -0.444 -1.240 1.00 0.00 C ATOM 173 CD LYS A 51 -1.831 0.124 0.178 1.00 0.00 C ATOM 174 CE LYS A 51 -1.050 1.435 0.278 1.00 0.00 C ATOM 175 NZ LYS A 51 -1.037 1.929 1.685 1.00 0.00 N ATOM 0 H LYS A 51 -2.294 -0.771 -3.893 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.413 -3.148 -2.296 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.680 -1.194 -1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -2.768 -2.186 -0.527 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.666 -0.804 -1.395 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.859 0.339 -1.977 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.883 0.295 0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.458 -0.592 0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.028 1.284 -0.070 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.501 2.184 -0.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -0.503 2.820 1.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.013 2.092 2.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.586 1.220 2.298 1.00 0.00 H new ATOM 189 N ALA A 52 -3.090 -4.466 -3.656 1.00 0.00 N ATOM 190 CA ALA A 52 -4.176 -5.351 -4.143 1.00 0.00 C ATOM 191 C ALA A 52 -5.049 -5.817 -2.989 1.00 0.00 C ATOM 192 O ALA A 52 -4.658 -5.741 -1.841 1.00 0.00 O ATOM 193 CB ALA A 52 -3.539 -6.577 -4.812 1.00 0.00 C ATOM 0 H ALA A 52 -2.142 -4.809 -3.809 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.797 -4.800 -4.849 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.323 -7.241 -5.177 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.919 -6.254 -5.648 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.923 -7.108 -4.087 1.00 0.00 H new ATOM 199 N PHE A 53 -6.222 -6.293 -3.317 1.00 0.00 N ATOM 200 CA PHE A 53 -7.154 -6.779 -2.250 1.00 0.00 C ATOM 201 C PHE A 53 -7.888 -8.034 -2.698 1.00 0.00 C ATOM 202 O PHE A 53 -7.685 -8.519 -3.793 1.00 0.00 O ATOM 203 CB PHE A 53 -8.186 -5.669 -1.972 1.00 0.00 C ATOM 204 CG PHE A 53 -7.523 -4.580 -1.133 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.403 -4.722 0.238 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.018 -3.443 -1.738 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.788 -3.740 0.988 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.403 -2.467 -0.986 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.289 -2.614 0.374 1.00 0.00 C ATOM 0 H PHE A 53 -6.576 -6.367 -4.271 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.580 -7.017 -1.355 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.553 -5.252 -2.910 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.048 -6.078 -1.446 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.792 -5.605 0.723 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.107 -3.320 -2.807 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.698 -3.855 2.058 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.009 -1.584 -1.467 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.808 -1.846 0.962 1.00 0.00 H new ATOM 219 N VAL A 54 -8.733 -8.540 -1.832 1.00 0.00 N ATOM 220 CA VAL A 54 -9.507 -9.775 -2.170 1.00 0.00 C ATOM 221 C VAL A 54 -10.965 -9.622 -1.754 1.00 0.00 C ATOM 222 O VAL A 54 -11.850 -10.180 -2.371 1.00 0.00 O ATOM 223 CB VAL A 54 -8.895 -10.951 -1.395 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.539 -12.255 -1.866 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.388 -11.006 -1.667 1.00 0.00 C ATOM 0 H VAL A 54 -8.920 -8.152 -0.907 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.463 -9.947 -3.246 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.071 -10.818 -0.328 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -9.107 -13.093 -1.318 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.613 -12.217 -1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -9.357 -12.386 -2.933 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.949 -11.840 -1.119 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.216 -11.143 -2.735 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -6.925 -10.074 -1.342 1.00 0.00 H new ATOM 235 N ARG A 55 -11.191 -8.866 -0.704 1.00 0.00 N ATOM 236 CA ARG A 55 -12.590 -8.657 -0.223 1.00 0.00 C ATOM 237 C ARG A 55 -13.150 -7.344 -0.762 1.00 0.00 C ATOM 238 O ARG A 55 -12.473 -6.621 -1.464 1.00 0.00 O ATOM 239 CB ARG A 55 -12.567 -8.595 1.319 1.00 0.00 C ATOM 240 CG ARG A 55 -11.999 -9.921 1.885 1.00 0.00 C ATOM 241 CD ARG A 55 -13.125 -10.969 2.006 1.00 0.00 C ATOM 242 NE ARG A 55 -13.810 -10.794 3.321 1.00 0.00 N ATOM 243 CZ ARG A 55 -13.271 -11.295 4.400 1.00 0.00 C ATOM 244 NH1 ARG A 55 -12.755 -12.493 4.351 1.00 0.00 N ATOM 245 NH2 ARG A 55 -13.267 -10.581 5.492 1.00 0.00 N ATOM 0 H ARG A 55 -10.470 -8.388 -0.164 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.219 -9.476 -0.572 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.956 -7.755 1.650 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.574 -8.427 1.701 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.211 -10.296 1.233 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.548 -9.745 2.862 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.839 -10.851 1.191 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.713 -11.975 1.926 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.693 -10.287 3.376 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.777 -13.022 3.479 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.330 -12.900 5.184 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.680 -9.648 5.493 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.851 -10.955 6.345 1.00 0.00 H new ATOM 259 N ASN A 56 -14.382 -7.059 -0.420 1.00 0.00 N ATOM 260 CA ASN A 56 -15.014 -5.793 -0.904 1.00 0.00 C ATOM 261 C ASN A 56 -14.775 -4.643 0.067 1.00 0.00 C ATOM 262 O ASN A 56 -14.083 -3.698 -0.250 1.00 0.00 O ATOM 263 CB ASN A 56 -16.529 -6.029 -1.014 1.00 0.00 C ATOM 264 CG ASN A 56 -17.219 -4.728 -1.436 1.00 0.00 C ATOM 265 OD1 ASN A 56 -17.775 -4.016 -0.624 1.00 0.00 O ATOM 266 ND2 ASN A 56 -17.208 -4.381 -2.696 1.00 0.00 N ATOM 0 H ASN A 56 -14.974 -7.644 0.170 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.575 -5.528 -1.866 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.734 -6.814 -1.742 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.925 -6.370 -0.057 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -17.664 -3.518 -2.991 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -16.743 -4.973 -3.384 1.00 0.00 H new ATOM 273 N HIS A 57 -15.361 -4.743 1.234 1.00 0.00 N ATOM 274 CA HIS A 57 -15.185 -3.663 2.247 1.00 0.00 C ATOM 275 C HIS A 57 -13.747 -3.161 2.283 1.00 0.00 C ATOM 276 O HIS A 57 -13.509 -1.973 2.328 1.00 0.00 O ATOM 277 CB HIS A 57 -15.557 -4.232 3.627 1.00 0.00 C ATOM 278 CG HIS A 57 -16.788 -5.127 3.483 1.00 0.00 C ATOM 279 ND1 HIS A 57 -16.838 -6.329 3.814 1.00 0.00 N ATOM 280 CD2 HIS A 57 -18.039 -4.832 2.977 1.00 0.00 C ATOM 281 CE1 HIS A 57 -17.978 -6.831 3.577 1.00 0.00 C ATOM 282 NE2 HIS A 57 -18.819 -5.947 3.038 1.00 0.00 N ATOM 0 H HIS A 57 -15.950 -5.523 1.526 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.827 -2.823 1.982 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -14.723 -4.802 4.036 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.761 -3.421 4.326 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -18.349 -3.871 2.594 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -18.238 -7.858 3.788 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -19.789 -6.073 2.748 1.00 0.00 H new ATOM 290 N ASP A 58 -12.810 -4.071 2.262 1.00 0.00 N ATOM 291 CA ASP A 58 -11.391 -3.640 2.295 1.00 0.00 C ATOM 292 C ASP A 58 -11.152 -2.553 1.256 1.00 0.00 C ATOM 293 O ASP A 58 -10.460 -1.589 1.509 1.00 0.00 O ATOM 294 CB ASP A 58 -10.502 -4.848 1.965 1.00 0.00 C ATOM 295 CG ASP A 58 -10.711 -5.935 3.021 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.750 -5.877 3.658 1.00 0.00 O ATOM 297 OD2 ASP A 58 -9.822 -6.763 3.130 1.00 0.00 O ATOM 0 H ASP A 58 -12.966 -5.078 2.224 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.153 -3.249 3.284 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.747 -5.234 0.976 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.455 -4.547 1.939 1.00 0.00 H new ATOM 302 N LEU A 59 -11.740 -2.730 0.102 1.00 0.00 N ATOM 303 CA LEU A 59 -11.567 -1.723 -0.973 1.00 0.00 C ATOM 304 C LEU A 59 -12.229 -0.404 -0.566 1.00 0.00 C ATOM 305 O LEU A 59 -11.727 0.661 -0.859 1.00 0.00 O ATOM 306 CB LEU A 59 -12.246 -2.290 -2.261 1.00 0.00 C ATOM 307 CG LEU A 59 -11.438 -1.909 -3.523 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.321 -0.374 -3.611 1.00 0.00 C ATOM 309 CD2 LEU A 59 -10.018 -2.564 -3.478 1.00 0.00 C ATOM 0 H LEU A 59 -12.330 -3.527 -0.137 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.509 -1.529 -1.152 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.325 -3.375 -2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.261 -1.902 -2.343 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.956 -2.280 -4.408 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.752 -0.103 -4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.317 0.064 -3.671 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.811 0.003 -2.725 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.461 -2.287 -4.373 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.484 -2.214 -2.595 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.119 -3.648 -3.435 1.00 0.00 H new ATOM 321 N ILE A 60 -13.349 -0.505 0.107 1.00 0.00 N ATOM 322 CA ILE A 60 -14.045 0.728 0.537 1.00 0.00 C ATOM 323 C ILE A 60 -13.256 1.393 1.662 1.00 0.00 C ATOM 324 O ILE A 60 -13.239 2.601 1.787 1.00 0.00 O ATOM 325 CB ILE A 60 -15.460 0.349 1.033 1.00 0.00 C ATOM 326 CG1 ILE A 60 -16.379 0.119 -0.165 1.00 0.00 C ATOM 327 CG2 ILE A 60 -16.048 1.514 1.872 1.00 0.00 C ATOM 328 CD1 ILE A 60 -15.746 -0.906 -1.109 1.00 0.00 C ATOM 0 H ILE A 60 -13.800 -1.381 0.371 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.124 1.426 -0.296 1.00 0.00 H new ATOM 0 HB ILE A 60 -15.390 -0.556 1.637 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -17.352 -0.236 0.174 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -16.548 1.058 -0.692 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -17.045 1.244 2.220 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.404 1.706 2.730 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.109 2.411 1.256 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -16.403 -1.069 -1.963 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -14.783 -0.533 -1.458 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -15.600 -1.847 -0.579 1.00 0.00 H new ATOM 340 N ARG A 61 -12.617 0.582 2.463 1.00 0.00 N ATOM 341 CA ARG A 61 -11.821 1.131 3.588 1.00 0.00 C ATOM 342 C ARG A 61 -10.436 1.536 3.099 1.00 0.00 C ATOM 343 O ARG A 61 -9.742 2.296 3.744 1.00 0.00 O ATOM 344 CB ARG A 61 -11.678 0.028 4.657 1.00 0.00 C ATOM 345 CG ARG A 61 -11.264 0.660 5.992 1.00 0.00 C ATOM 346 CD ARG A 61 -11.356 -0.398 7.097 1.00 0.00 C ATOM 347 NE ARG A 61 -12.747 -0.938 7.135 1.00 0.00 N ATOM 348 CZ ARG A 61 -12.989 -2.040 7.794 1.00 0.00 C ATOM 349 NH1 ARG A 61 -12.000 -2.654 8.383 1.00 0.00 N ATOM 350 NH2 ARG A 61 -14.213 -2.489 7.840 1.00 0.00 N ATOM 0 H ARG A 61 -12.615 -0.435 2.383 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.319 2.008 4.002 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.621 -0.506 4.772 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.934 -0.704 4.343 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -10.247 1.047 5.926 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -11.912 1.505 6.225 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -10.645 -1.202 6.909 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -11.095 0.040 8.061 1.00 0.00 H new ATOM 0 HE ARG A 61 -13.502 -0.451 6.651 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -11.056 -2.273 8.325 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -12.171 -3.515 8.902 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -14.961 -1.981 7.367 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -14.422 -3.348 8.349 1.00 0.00 H new ATOM 364 N HIS A 62 -10.060 1.011 1.954 1.00 0.00 N ATOM 365 CA HIS A 62 -8.723 1.343 1.384 1.00 0.00 C ATOM 366 C HIS A 62 -8.824 2.544 0.438 1.00 0.00 C ATOM 367 O HIS A 62 -7.937 3.373 0.389 1.00 0.00 O ATOM 368 CB HIS A 62 -8.213 0.101 0.600 1.00 0.00 C ATOM 369 CG HIS A 62 -7.172 0.513 -0.456 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.935 0.513 -0.283 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.365 0.977 -1.745 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.319 0.927 -1.312 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.151 1.250 -2.304 1.00 0.00 N ATOM 0 H HIS A 62 -10.623 0.370 1.395 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.033 1.601 2.188 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.772 -0.616 1.292 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.052 -0.399 0.115 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.477 0.217 0.579 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.322 1.103 -2.230 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.244 1.009 -1.378 1.00 0.00 H new ATOM 381 N LYS A 63 -9.901 2.612 -0.290 1.00 0.00 N ATOM 382 CA LYS A 63 -10.069 3.740 -1.230 1.00 0.00 C ATOM 383 C LYS A 63 -10.115 5.080 -0.496 1.00 0.00 C ATOM 384 O LYS A 63 -9.707 6.091 -1.032 1.00 0.00 O ATOM 385 CB LYS A 63 -11.380 3.527 -2.002 1.00 0.00 C ATOM 386 CG LYS A 63 -11.505 4.591 -3.107 1.00 0.00 C ATOM 387 CD LYS A 63 -12.875 4.459 -3.807 1.00 0.00 C ATOM 388 CE LYS A 63 -12.818 3.345 -4.864 1.00 0.00 C ATOM 389 NZ LYS A 63 -11.705 3.590 -5.825 1.00 0.00 N ATOM 0 H LYS A 63 -10.666 1.937 -0.272 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.217 3.768 -1.909 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.398 2.529 -2.440 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.229 3.592 -1.322 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.400 5.588 -2.679 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.702 4.470 -3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.648 4.236 -3.072 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.145 5.405 -4.277 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.679 2.380 -4.376 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.765 3.297 -5.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -11.947 3.179 -6.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -11.556 4.614 -5.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.834 3.149 -5.467 1.00 0.00 H new ATOM 403 N LYS A 64 -10.608 5.071 0.711 1.00 0.00 N ATOM 404 CA LYS A 64 -10.675 6.346 1.469 1.00 0.00 C ATOM 405 C LYS A 64 -9.275 6.785 1.888 1.00 0.00 C ATOM 406 O LYS A 64 -9.106 7.790 2.548 1.00 0.00 O ATOM 407 CB LYS A 64 -11.533 6.121 2.732 1.00 0.00 C ATOM 408 CG LYS A 64 -11.858 7.476 3.386 1.00 0.00 C ATOM 409 CD LYS A 64 -13.048 7.310 4.341 1.00 0.00 C ATOM 410 CE LYS A 64 -12.665 6.346 5.470 1.00 0.00 C ATOM 411 NZ LYS A 64 -11.328 6.695 6.029 1.00 0.00 N ATOM 0 H LYS A 64 -10.962 4.248 1.198 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.114 7.120 0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -12.455 5.602 2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.999 5.484 3.438 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -10.990 7.847 3.931 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.093 8.215 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.334 8.277 4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.913 6.927 3.799 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.416 6.385 6.259 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -12.652 5.323 5.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -11.261 6.352 7.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -10.584 6.250 5.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -11.205 7.728 6.015 1.00 0.00 H new