USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 223 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 57 CYS SG : rot -172:sc= -3.28! USER MOD Set 1.2: A 60 CYS SG : rot -54:sc= -0.881 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -2.05 K(o=-12,f=-17) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -5.66! C(o=-12!,f=-18!) USER MOD Single : A 54 CYS SG : rot 180:sc= -0.104 USER MOD Single : A 56 ASN : amide:sc= -6.01! C(o=-6!,f=-11!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0825 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= -0.0232 X(o=-0.023,f=-0.023) USER MOD Single : A 78 CYS SG : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 43.142 -4.870 0.496 1.00 0.00 N ATOM 69 CA LEU A 53 43.534 -5.443 -0.785 1.00 0.00 C ATOM 70 C LEU A 53 44.603 -4.592 -1.467 1.00 0.00 C ATOM 71 O LEU A 53 44.720 -4.592 -2.692 1.00 0.00 O ATOM 72 CB LEU A 53 42.311 -5.580 -1.696 1.00 0.00 C ATOM 73 CG LEU A 53 41.974 -7.014 -2.117 1.00 0.00 C ATOM 74 CD1 LEU A 53 40.492 -7.296 -1.920 1.00 0.00 C ATOM 75 CD2 LEU A 53 42.377 -7.252 -3.565 1.00 0.00 C ATOM 0 HA LEU A 53 43.956 -6.431 -0.599 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.447 -5.155 -1.185 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.476 -4.983 -2.593 1.00 0.00 H new ATOM 0 HG LEU A 53 42.539 -7.700 -1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 53 40.273 -8.319 -2.225 1.00 0.00 H new ATOM 0 HD12 LEU A 53 40.234 -7.167 -0.869 1.00 0.00 H new ATOM 0 HD13 LEU A 53 39.906 -6.604 -2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 53 42.131 -8.275 -3.848 1.00 0.00 H new ATOM 0 HD22 LEU A 53 41.840 -6.558 -4.211 1.00 0.00 H new ATOM 0 HD23 LEU A 53 43.450 -7.094 -3.675 1.00 0.00 H new ATOM 87 N CYS A 54 45.382 -3.866 -0.668 1.00 0.00 N ATOM 88 CA CYS A 54 46.441 -3.012 -1.199 1.00 0.00 C ATOM 89 C CYS A 54 47.127 -2.234 -0.078 1.00 0.00 C ATOM 90 O CYS A 54 46.475 -1.777 0.861 1.00 0.00 O ATOM 91 CB CYS A 54 45.873 -2.037 -2.233 1.00 0.00 C ATOM 92 SG CYS A 54 44.330 -1.240 -1.729 1.00 0.00 S ATOM 0 H CYS A 54 45.300 -3.852 0.349 1.00 0.00 H new ATOM 0 HA CYS A 54 47.179 -3.653 -1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 54 46.617 -1.267 -2.437 1.00 0.00 H new ATOM 0 HB3 CYS A 54 45.704 -2.573 -3.167 1.00 0.00 H new ATOM 0 HG CYS A 54 43.931 -0.434 -2.668 1.00 0.00 H new ATOM 98 N PHE A 55 48.443 -2.088 -0.183 1.00 0.00 N ATOM 99 CA PHE A 55 49.215 -1.363 0.822 1.00 0.00 C ATOM 100 C PHE A 55 49.443 0.082 0.389 1.00 0.00 C ATOM 101 O PHE A 55 49.428 0.391 -0.801 1.00 0.00 O ATOM 102 CB PHE A 55 50.556 -2.056 1.063 1.00 0.00 C ATOM 103 CG PHE A 55 50.422 -3.503 1.448 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.860 -3.860 2.663 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.856 -4.503 0.595 1.00 0.00 C ATOM 106 CE1 PHE A 55 49.733 -5.188 3.020 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.732 -5.835 0.946 1.00 0.00 C ATOM 108 CZ PHE A 55 50.170 -6.177 2.161 1.00 0.00 C ATOM 0 H PHE A 55 48.998 -2.461 -0.953 1.00 0.00 H new ATOM 0 HA PHE A 55 48.646 -1.360 1.752 1.00 0.00 H new ATOM 0 HB2 PHE A 55 51.161 -1.983 0.159 1.00 0.00 H new ATOM 0 HB3 PHE A 55 51.093 -1.527 1.850 1.00 0.00 H new ATOM 0 HD1 PHE A 55 49.517 -3.091 3.339 1.00 0.00 H new ATOM 0 HD2 PHE A 55 51.296 -4.240 -0.355 1.00 0.00 H new ATOM 0 HE1 PHE A 55 49.292 -5.453 3.970 1.00 0.00 H new ATOM 0 HE2 PHE A 55 51.074 -6.606 0.272 1.00 0.00 H new ATOM 0 HZ PHE A 55 50.073 -7.216 2.438 1.00 0.00 H new ATOM 118 N ASN A 56 49.653 0.966 1.360 1.00 0.00 N ATOM 119 CA ASN A 56 49.878 2.377 1.069 1.00 0.00 C ATOM 120 C ASN A 56 51.063 2.923 1.861 1.00 0.00 C ATOM 121 O ASN A 56 51.125 2.780 3.082 1.00 0.00 O ATOM 122 CB ASN A 56 48.624 3.193 1.391 1.00 0.00 C ATOM 123 CG ASN A 56 47.428 2.773 0.559 1.00 0.00 C ATOM 124 OD1 ASN A 56 47.534 1.910 -0.312 1.00 0.00 O ATOM 125 ND2 ASN A 56 46.280 3.385 0.825 1.00 0.00 N ATOM 0 H ASN A 56 49.672 0.731 2.352 1.00 0.00 H new ATOM 0 HA ASN A 56 50.104 2.465 0.006 1.00 0.00 H new ATOM 0 HB2 ASN A 56 48.384 3.082 2.448 1.00 0.00 H new ATOM 0 HB3 ASN A 56 48.828 4.250 1.220 1.00 0.00 H new ATOM 0 HD21 ASN A 56 45.440 3.145 0.298 1.00 0.00 H new ATOM 0 HD22 ASN A 56 46.238 4.095 1.556 1.00 0.00 H new ATOM 132 N CYS A 57 51.996 3.559 1.158 1.00 0.00 N ATOM 133 CA CYS A 57 53.173 4.137 1.799 1.00 0.00 C ATOM 134 C CYS A 57 52.806 5.449 2.495 1.00 0.00 C ATOM 135 O CYS A 57 52.414 6.416 1.842 1.00 0.00 O ATOM 136 CB CYS A 57 54.281 4.377 0.766 1.00 0.00 C ATOM 137 SG CYS A 57 55.688 5.356 1.388 1.00 0.00 S ATOM 0 H CYS A 57 51.960 3.687 0.147 1.00 0.00 H new ATOM 0 HA CYS A 57 53.541 3.434 2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.651 3.413 0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 57 53.853 4.886 -0.097 1.00 0.00 H new ATOM 0 HG CYS A 57 56.490 5.636 0.404 1.00 0.00 H new ATOM 142 N PRO A 58 52.921 5.500 3.835 1.00 0.00 N ATOM 143 CA PRO A 58 52.589 6.700 4.608 1.00 0.00 C ATOM 144 C PRO A 58 53.647 7.797 4.494 1.00 0.00 C ATOM 145 O PRO A 58 53.416 8.931 4.912 1.00 0.00 O ATOM 146 CB PRO A 58 52.514 6.180 6.042 1.00 0.00 C ATOM 147 CG PRO A 58 53.444 5.018 6.069 1.00 0.00 C ATOM 148 CD PRO A 58 53.373 4.393 4.702 1.00 0.00 C ATOM 0 HA PRO A 58 51.670 7.166 4.252 1.00 0.00 H new ATOM 0 HB2 PRO A 58 52.815 6.945 6.757 1.00 0.00 H new ATOM 0 HB3 PRO A 58 51.499 5.881 6.303 1.00 0.00 H new ATOM 0 HG2 PRO A 58 54.460 5.338 6.299 1.00 0.00 H new ATOM 0 HG3 PRO A 58 53.153 4.304 6.839 1.00 0.00 H new ATOM 0 HD2 PRO A 58 54.343 4.008 4.387 1.00 0.00 H new ATOM 0 HD3 PRO A 58 52.675 3.556 4.680 1.00 0.00 H new ATOM 156 N ILE A 59 54.808 7.460 3.938 1.00 0.00 N ATOM 157 CA ILE A 59 55.883 8.434 3.792 1.00 0.00 C ATOM 158 C ILE A 59 55.604 9.411 2.652 1.00 0.00 C ATOM 159 O ILE A 59 55.631 10.625 2.851 1.00 0.00 O ATOM 160 CB ILE A 59 57.240 7.747 3.549 1.00 0.00 C ATOM 161 CG1 ILE A 59 57.487 6.669 4.609 1.00 0.00 C ATOM 162 CG2 ILE A 59 58.362 8.776 3.562 1.00 0.00 C ATOM 163 CD1 ILE A 59 57.439 5.259 4.060 1.00 0.00 C ATOM 0 H ILE A 59 55.026 6.528 3.584 1.00 0.00 H new ATOM 0 HA ILE A 59 55.929 8.987 4.730 1.00 0.00 H new ATOM 0 HB ILE A 59 57.220 7.270 2.569 1.00 0.00 H new ATOM 0 HG12 ILE A 59 58.461 6.839 5.068 1.00 0.00 H new ATOM 0 HG13 ILE A 59 56.741 6.769 5.398 1.00 0.00 H new ATOM 0 HG21 ILE A 59 59.315 8.277 3.389 1.00 0.00 H new ATOM 0 HG22 ILE A 59 58.190 9.512 2.777 1.00 0.00 H new ATOM 0 HG23 ILE A 59 58.385 9.277 4.530 1.00 0.00 H new ATOM 0 HD11 ILE A 59 57.622 4.548 4.866 1.00 0.00 H new ATOM 0 HD12 ILE A 59 56.457 5.071 3.627 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.203 5.141 3.292 1.00 0.00 H new ATOM 175 N CYS A 60 55.329 8.885 1.460 1.00 0.00 N ATOM 176 CA CYS A 60 55.042 9.739 0.308 1.00 0.00 C ATOM 177 C CYS A 60 53.596 9.580 -0.167 1.00 0.00 C ATOM 178 O CYS A 60 53.170 10.250 -1.108 1.00 0.00 O ATOM 179 CB CYS A 60 56.010 9.440 -0.839 1.00 0.00 C ATOM 180 SG CYS A 60 55.687 7.873 -1.707 1.00 0.00 S ATOM 0 H CYS A 60 55.299 7.884 1.267 1.00 0.00 H new ATOM 0 HA CYS A 60 55.178 10.773 0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 60 55.964 10.257 -1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 60 57.026 9.420 -0.445 1.00 0.00 H new ATOM 0 HG CYS A 60 55.650 6.900 -0.846 1.00 0.00 H new ATOM 185 N ASP A 61 52.843 8.696 0.490 1.00 0.00 N ATOM 186 CA ASP A 61 51.445 8.455 0.139 1.00 0.00 C ATOM 187 C ASP A 61 51.333 7.565 -1.095 1.00 0.00 C ATOM 188 O ASP A 61 50.464 7.769 -1.943 1.00 0.00 O ATOM 189 CB ASP A 61 50.707 9.777 -0.100 1.00 0.00 C ATOM 190 CG ASP A 61 49.237 9.692 0.261 1.00 0.00 C ATOM 191 OD1 ASP A 61 48.876 8.819 1.079 1.00 0.00 O ATOM 192 OD2 ASP A 61 48.447 10.498 -0.273 1.00 0.00 O ATOM 0 H ASP A 61 53.181 8.134 1.271 1.00 0.00 H new ATOM 0 HA ASP A 61 50.979 7.940 0.979 1.00 0.00 H new ATOM 0 HB2 ASP A 61 51.178 10.564 0.489 1.00 0.00 H new ATOM 0 HB3 ASP A 61 50.805 10.060 -1.148 1.00 0.00 H new ATOM 197 N LYS A 62 52.213 6.574 -1.184 1.00 0.00 N ATOM 198 CA LYS A 62 52.205 5.649 -2.312 1.00 0.00 C ATOM 199 C LYS A 62 51.205 4.519 -2.073 1.00 0.00 C ATOM 200 O LYS A 62 50.663 4.384 -0.977 1.00 0.00 O ATOM 201 CB LYS A 62 53.603 5.073 -2.543 1.00 0.00 C ATOM 202 CG LYS A 62 54.072 5.181 -3.986 1.00 0.00 C ATOM 203 CD LYS A 62 54.196 3.813 -4.639 1.00 0.00 C ATOM 204 CE LYS A 62 54.176 3.913 -6.155 1.00 0.00 C ATOM 205 NZ LYS A 62 53.913 2.596 -6.796 1.00 0.00 N ATOM 0 H LYS A 62 52.939 6.391 -0.491 1.00 0.00 H new ATOM 0 HA LYS A 62 51.902 6.200 -3.202 1.00 0.00 H new ATOM 0 HB2 LYS A 62 54.312 5.592 -1.899 1.00 0.00 H new ATOM 0 HB3 LYS A 62 53.609 4.025 -2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 62 53.370 5.793 -4.552 1.00 0.00 H new ATOM 0 HG3 LYS A 62 55.036 5.689 -4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 62 55.123 3.338 -4.317 1.00 0.00 H new ATOM 0 HD3 LYS A 62 53.378 3.174 -4.305 1.00 0.00 H new ATOM 0 HE2 LYS A 62 53.410 4.625 -6.461 1.00 0.00 H new ATOM 0 HE3 LYS A 62 55.132 4.303 -6.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 53.908 2.708 -7.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 54.658 1.923 -6.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 52.989 2.235 -6.482 1.00 0.00 H new ATOM 219 N ILE A 63 50.958 3.715 -3.104 1.00 0.00 N ATOM 220 CA ILE A 63 50.016 2.607 -2.995 1.00 0.00 C ATOM 221 C ILE A 63 50.436 1.418 -3.858 1.00 0.00 C ATOM 222 O ILE A 63 51.051 1.584 -4.911 1.00 0.00 O ATOM 223 CB ILE A 63 48.594 3.043 -3.406 1.00 0.00 C ATOM 224 CG1 ILE A 63 48.160 4.275 -2.610 1.00 0.00 C ATOM 225 CG2 ILE A 63 47.605 1.903 -3.203 1.00 0.00 C ATOM 226 CD1 ILE A 63 48.635 5.581 -3.210 1.00 0.00 C ATOM 0 H ILE A 63 51.396 3.810 -4.020 1.00 0.00 H new ATOM 0 HA ILE A 63 50.017 2.302 -1.949 1.00 0.00 H new ATOM 0 HB ILE A 63 48.607 3.303 -4.465 1.00 0.00 H new ATOM 0 HG12 ILE A 63 47.072 4.290 -2.543 1.00 0.00 H new ATOM 0 HG13 ILE A 63 48.541 4.192 -1.592 1.00 0.00 H new ATOM 0 HG21 ILE A 63 46.608 2.229 -3.498 1.00 0.00 H new ATOM 0 HG22 ILE A 63 47.903 1.050 -3.813 1.00 0.00 H new ATOM 0 HG23 ILE A 63 47.595 1.612 -2.153 1.00 0.00 H new ATOM 0 HD11 ILE A 63 48.291 6.411 -2.593 1.00 0.00 H new ATOM 0 HD12 ILE A 63 49.724 5.587 -3.252 1.00 0.00 H new ATOM 0 HD13 ILE A 63 48.233 5.686 -4.218 1.00 0.00 H new ATOM 238 N PHE A 64 50.081 0.219 -3.403 1.00 0.00 N ATOM 239 CA PHE A 64 50.394 -1.011 -4.124 1.00 0.00 C ATOM 240 C PHE A 64 49.340 -2.075 -3.831 1.00 0.00 C ATOM 241 O PHE A 64 48.660 -2.016 -2.807 1.00 0.00 O ATOM 242 CB PHE A 64 51.777 -1.550 -3.735 1.00 0.00 C ATOM 243 CG PHE A 64 52.760 -0.499 -3.303 1.00 0.00 C ATOM 244 CD1 PHE A 64 52.600 0.168 -2.099 1.00 0.00 C ATOM 245 CD2 PHE A 64 53.852 -0.189 -4.098 1.00 0.00 C ATOM 246 CE1 PHE A 64 53.513 1.123 -1.696 1.00 0.00 C ATOM 247 CE2 PHE A 64 54.767 0.767 -3.700 1.00 0.00 C ATOM 248 CZ PHE A 64 54.597 1.423 -2.497 1.00 0.00 C ATOM 0 H PHE A 64 49.572 0.073 -2.531 1.00 0.00 H new ATOM 0 HA PHE A 64 50.398 -0.778 -5.189 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.657 -2.271 -2.926 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.194 -2.091 -4.585 1.00 0.00 H new ATOM 0 HD1 PHE A 64 51.753 -0.061 -1.469 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.989 -0.700 -5.039 1.00 0.00 H new ATOM 0 HE1 PHE A 64 53.379 1.635 -0.755 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.613 1.001 -4.329 1.00 0.00 H new ATOM 0 HZ PHE A 64 55.311 2.170 -2.183 1.00 0.00 H new ATOM 258 N PRO A 65 49.190 -3.069 -4.722 1.00 0.00 N ATOM 259 CA PRO A 65 48.212 -4.145 -4.536 1.00 0.00 C ATOM 260 C PRO A 65 48.577 -5.052 -3.365 1.00 0.00 C ATOM 261 O PRO A 65 49.731 -5.092 -2.936 1.00 0.00 O ATOM 262 CB PRO A 65 48.268 -4.918 -5.857 1.00 0.00 C ATOM 263 CG PRO A 65 49.615 -4.621 -6.420 1.00 0.00 C ATOM 264 CD PRO A 65 49.960 -3.228 -5.969 1.00 0.00 C ATOM 0 HA PRO A 65 47.219 -3.760 -4.303 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.135 -5.988 -5.694 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.477 -4.598 -6.535 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.353 -5.340 -6.064 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.605 -4.687 -7.508 1.00 0.00 H new ATOM 0 HD2 PRO A 65 51.030 -3.116 -5.797 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.677 -2.484 -6.713 1.00 0.00 H new ATOM 272 N ALA A 66 47.588 -5.773 -2.847 1.00 0.00 N ATOM 273 CA ALA A 66 47.805 -6.675 -1.718 1.00 0.00 C ATOM 274 C ALA A 66 48.968 -7.629 -1.980 1.00 0.00 C ATOM 275 O ALA A 66 49.702 -7.992 -1.063 1.00 0.00 O ATOM 276 CB ALA A 66 46.535 -7.458 -1.420 1.00 0.00 C ATOM 0 H ALA A 66 46.628 -5.751 -3.190 1.00 0.00 H new ATOM 0 HA ALA A 66 48.062 -6.069 -0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 66 46.709 -8.127 -0.577 1.00 0.00 H new ATOM 0 HB2 ALA A 66 45.730 -6.766 -1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 66 46.255 -8.044 -2.296 1.00 0.00 H new ATOM 282 N THR A 67 49.129 -8.028 -3.238 1.00 0.00 N ATOM 283 CA THR A 67 50.204 -8.935 -3.621 1.00 0.00 C ATOM 284 C THR A 67 51.539 -8.200 -3.737 1.00 0.00 C ATOM 285 O THR A 67 52.564 -8.809 -4.045 1.00 0.00 O ATOM 286 CB THR A 67 49.871 -9.621 -4.947 1.00 0.00 C ATOM 287 OG1 THR A 67 49.083 -8.774 -5.765 1.00 0.00 O ATOM 288 CG2 THR A 67 49.117 -10.923 -4.775 1.00 0.00 C ATOM 0 H THR A 67 48.528 -7.737 -4.009 1.00 0.00 H new ATOM 0 HA THR A 67 50.298 -9.688 -2.839 1.00 0.00 H new ATOM 0 HB THR A 67 50.834 -9.836 -5.411 1.00 0.00 H new ATOM 0 HG1 THR A 67 48.882 -9.229 -6.609 1.00 0.00 H new ATOM 0 HG21 THR A 67 48.913 -11.357 -5.754 1.00 0.00 H new ATOM 0 HG22 THR A 67 49.719 -11.617 -4.189 1.00 0.00 H new ATOM 0 HG23 THR A 67 48.176 -10.733 -4.259 1.00 0.00 H new ATOM 296 N GLU A 68 51.524 -6.890 -3.499 1.00 0.00 N ATOM 297 CA GLU A 68 52.735 -6.089 -3.589 1.00 0.00 C ATOM 298 C GLU A 68 53.373 -5.901 -2.217 1.00 0.00 C ATOM 299 O GLU A 68 54.032 -4.893 -1.963 1.00 0.00 O ATOM 300 CB GLU A 68 52.427 -4.725 -4.213 1.00 0.00 C ATOM 301 CG GLU A 68 53.302 -4.393 -5.409 1.00 0.00 C ATOM 302 CD GLU A 68 52.657 -4.774 -6.728 1.00 0.00 C ATOM 303 OE1 GLU A 68 52.482 -5.986 -6.976 1.00 0.00 O ATOM 304 OE2 GLU A 68 52.325 -3.860 -7.512 1.00 0.00 O ATOM 0 H GLU A 68 50.687 -6.365 -3.243 1.00 0.00 H new ATOM 0 HA GLU A 68 53.442 -6.621 -4.226 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.382 -4.703 -4.521 1.00 0.00 H new ATOM 0 HB3 GLU A 68 52.552 -3.951 -3.455 1.00 0.00 H new ATOM 0 HG2 GLU A 68 53.519 -3.325 -5.410 1.00 0.00 H new ATOM 0 HG3 GLU A 68 54.256 -4.912 -5.312 1.00 0.00 H new ATOM 311 N LYS A 69 53.178 -6.875 -1.333 1.00 0.00 N ATOM 312 CA LYS A 69 53.742 -6.809 0.010 1.00 0.00 C ATOM 313 C LYS A 69 55.262 -6.695 -0.052 1.00 0.00 C ATOM 314 O LYS A 69 55.886 -6.079 0.813 1.00 0.00 O ATOM 315 CB LYS A 69 53.341 -8.043 0.820 1.00 0.00 C ATOM 316 CG LYS A 69 53.877 -9.347 0.248 1.00 0.00 C ATOM 317 CD LYS A 69 54.916 -9.975 1.165 1.00 0.00 C ATOM 318 CE LYS A 69 55.066 -11.464 0.898 1.00 0.00 C ATOM 319 NZ LYS A 69 55.795 -12.155 1.998 1.00 0.00 N ATOM 0 H LYS A 69 52.635 -7.717 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 69 53.345 -5.922 0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 69 53.701 -7.929 1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 69 52.253 -8.097 0.869 1.00 0.00 H new ATOM 0 HG2 LYS A 69 53.053 -10.045 0.098 1.00 0.00 H new ATOM 0 HG3 LYS A 69 54.319 -9.161 -0.731 1.00 0.00 H new ATOM 0 HD2 LYS A 69 55.876 -9.480 1.022 1.00 0.00 H new ATOM 0 HD3 LYS A 69 54.628 -9.818 2.204 1.00 0.00 H new ATOM 0 HE2 LYS A 69 54.080 -11.912 0.778 1.00 0.00 H new ATOM 0 HE3 LYS A 69 55.600 -11.613 -0.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 55.876 -13.168 1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 56.746 -11.745 2.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 55.273 -12.035 2.889 1.00 0.00 H new ATOM 333 N GLN A 70 55.849 -7.289 -1.085 1.00 0.00 N ATOM 334 CA GLN A 70 57.295 -7.253 -1.268 1.00 0.00 C ATOM 335 C GLN A 70 57.753 -5.857 -1.669 1.00 0.00 C ATOM 336 O GLN A 70 58.732 -5.333 -1.136 1.00 0.00 O ATOM 337 CB GLN A 70 57.724 -8.268 -2.329 1.00 0.00 C ATOM 338 CG GLN A 70 57.910 -9.675 -1.785 1.00 0.00 C ATOM 339 CD GLN A 70 59.206 -9.835 -1.015 1.00 0.00 C ATOM 340 OE1 GLN A 70 60.283 -9.939 -1.602 1.00 0.00 O ATOM 341 NE2 GLN A 70 59.109 -9.856 0.310 1.00 0.00 N ATOM 0 H GLN A 70 55.345 -7.802 -1.809 1.00 0.00 H new ATOM 0 HA GLN A 70 57.764 -7.514 -0.319 1.00 0.00 H new ATOM 0 HB2 GLN A 70 56.977 -8.290 -3.122 1.00 0.00 H new ATOM 0 HB3 GLN A 70 58.659 -7.936 -2.781 1.00 0.00 H new ATOM 0 HG2 GLN A 70 57.072 -9.923 -1.134 1.00 0.00 H new ATOM 0 HG3 GLN A 70 57.892 -10.386 -2.611 1.00 0.00 H new ATOM 0 HE21 GLN A 70 58.196 -9.767 0.756 1.00 0.00 H new ATOM 0 HE22 GLN A 70 59.947 -9.961 0.881 1.00 0.00 H new ATOM 350 N ILE A 71 57.031 -5.259 -2.607 1.00 0.00 N ATOM 351 CA ILE A 71 57.349 -3.919 -3.083 1.00 0.00 C ATOM 352 C ILE A 71 56.983 -2.870 -2.039 1.00 0.00 C ATOM 353 O ILE A 71 57.621 -1.823 -1.945 1.00 0.00 O ATOM 354 CB ILE A 71 56.617 -3.601 -4.401 1.00 0.00 C ATOM 355 CG1 ILE A 71 56.847 -4.721 -5.419 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.085 -2.264 -4.958 1.00 0.00 C ATOM 357 CD1 ILE A 71 56.200 -4.462 -6.763 1.00 0.00 C ATOM 0 H ILE A 71 56.218 -5.682 -3.055 1.00 0.00 H new ATOM 0 HA ILE A 71 58.424 -3.890 -3.263 1.00 0.00 H new ATOM 0 HB ILE A 71 55.548 -3.533 -4.200 1.00 0.00 H new ATOM 0 HG12 ILE A 71 57.919 -4.856 -5.562 1.00 0.00 H new ATOM 0 HG13 ILE A 71 56.459 -5.655 -5.013 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.559 -2.053 -5.889 1.00 0.00 H new ATOM 0 HG22 ILE A 71 56.874 -1.475 -4.236 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.157 -2.305 -5.149 1.00 0.00 H new ATOM 0 HD11 ILE A 71 56.405 -5.297 -7.433 1.00 0.00 H new ATOM 0 HD12 ILE A 71 55.123 -4.357 -6.634 1.00 0.00 H new ATOM 0 HD13 ILE A 71 56.606 -3.545 -7.191 1.00 0.00 H new ATOM 369 N PHE A 72 55.946 -3.159 -1.258 1.00 0.00 N ATOM 370 CA PHE A 72 55.490 -2.243 -0.219 1.00 0.00 C ATOM 371 C PHE A 72 56.528 -2.114 0.891 1.00 0.00 C ATOM 372 O PHE A 72 56.806 -1.014 1.371 1.00 0.00 O ATOM 373 CB PHE A 72 54.157 -2.728 0.362 1.00 0.00 C ATOM 374 CG PHE A 72 53.649 -1.884 1.497 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.585 -0.505 1.379 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.236 -2.471 2.683 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.118 0.273 2.422 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.769 -1.699 3.728 1.00 0.00 C ATOM 379 CZ PHE A 72 52.709 -0.326 3.598 1.00 0.00 C ATOM 0 H PHE A 72 55.406 -4.021 -1.326 1.00 0.00 H new ATOM 0 HA PHE A 72 55.349 -1.261 -0.669 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.409 -2.743 -0.431 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.274 -3.755 0.709 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.904 -0.032 0.462 1.00 0.00 H new ATOM 0 HD2 PHE A 72 53.280 -3.545 2.791 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.073 1.347 2.318 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.451 -2.169 4.647 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.343 0.279 4.414 1.00 0.00 H new ATOM 389 N GLU A 73 57.106 -3.243 1.285 1.00 0.00 N ATOM 390 CA GLU A 73 58.118 -3.253 2.330 1.00 0.00 C ATOM 391 C GLU A 73 59.418 -2.674 1.798 1.00 0.00 C ATOM 392 O GLU A 73 60.148 -1.991 2.515 1.00 0.00 O ATOM 393 CB GLU A 73 58.346 -4.677 2.840 1.00 0.00 C ATOM 394 CG GLU A 73 58.882 -5.625 1.780 1.00 0.00 C ATOM 395 CD GLU A 73 59.320 -6.957 2.357 1.00 0.00 C ATOM 396 OE1 GLU A 73 58.599 -7.494 3.223 1.00 0.00 O ATOM 397 OE2 GLU A 73 60.383 -7.463 1.941 1.00 0.00 O ATOM 0 H GLU A 73 56.890 -4.161 0.896 1.00 0.00 H new ATOM 0 HA GLU A 73 57.769 -2.640 3.161 1.00 0.00 H new ATOM 0 HB2 GLU A 73 59.045 -4.647 3.676 1.00 0.00 H new ATOM 0 HB3 GLU A 73 57.406 -5.071 3.225 1.00 0.00 H new ATOM 0 HG2 GLU A 73 58.112 -5.795 1.027 1.00 0.00 H new ATOM 0 HG3 GLU A 73 59.726 -5.158 1.273 1.00 0.00 H new ATOM 404 N ASP A 74 59.693 -2.948 0.529 1.00 0.00 N ATOM 405 CA ASP A 74 60.898 -2.450 -0.109 1.00 0.00 C ATOM 406 C ASP A 74 60.804 -0.944 -0.320 1.00 0.00 C ATOM 407 O ASP A 74 61.762 -0.205 -0.083 1.00 0.00 O ATOM 408 CB ASP A 74 61.130 -3.161 -1.445 1.00 0.00 C ATOM 409 CG ASP A 74 62.360 -4.048 -1.422 1.00 0.00 C ATOM 410 OD1 ASP A 74 63.436 -3.560 -1.016 1.00 0.00 O ATOM 411 OD2 ASP A 74 62.247 -5.230 -1.809 1.00 0.00 O ATOM 0 H ASP A 74 59.096 -3.512 -0.076 1.00 0.00 H new ATOM 0 HA ASP A 74 61.745 -2.657 0.545 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.255 -3.764 -1.689 1.00 0.00 H new ATOM 0 HB3 ASP A 74 61.236 -2.418 -2.235 1.00 0.00 H new ATOM 416 N HIS A 75 59.633 -0.496 -0.761 1.00 0.00 N ATOM 417 CA HIS A 75 59.399 0.919 -1.000 1.00 0.00 C ATOM 418 C HIS A 75 59.652 1.723 0.266 1.00 0.00 C ATOM 419 O HIS A 75 60.457 2.653 0.277 1.00 0.00 O ATOM 420 CB HIS A 75 57.970 1.142 -1.494 1.00 0.00 C ATOM 421 CG HIS A 75 57.645 2.581 -1.724 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.369 3.120 -2.962 1.00 0.00 N ATOM 423 CD2 HIS A 75 57.562 3.605 -0.841 1.00 0.00 C ATOM 424 CE1 HIS A 75 57.135 4.429 -2.795 1.00 0.00 C ATOM 425 NE2 HIS A 75 57.242 4.765 -1.526 1.00 0.00 N ATOM 0 H HIS A 75 58.832 -1.095 -0.960 1.00 0.00 H new ATOM 0 HA HIS A 75 60.093 1.260 -1.769 1.00 0.00 H new ATOM 0 HB2 HIS A 75 57.823 0.590 -2.422 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.272 0.731 -0.765 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.347 2.613 -3.847 1.00 0.00 H new ATOM 0 HD2 HIS A 75 57.720 3.529 0.225 1.00 0.00 H new ATOM 0 HE1 HIS A 75 56.892 5.115 -3.593 1.00 0.00 H new ATOM 433 N VAL A 76 58.973 1.342 1.341 1.00 0.00 N ATOM 434 CA VAL A 76 59.141 2.013 2.623 1.00 0.00 C ATOM 435 C VAL A 76 60.597 1.926 3.061 1.00 0.00 C ATOM 436 O VAL A 76 61.157 2.872 3.623 1.00 0.00 O ATOM 437 CB VAL A 76 58.242 1.388 3.709 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.413 2.112 5.038 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.784 1.401 3.268 1.00 0.00 C ATOM 0 H VAL A 76 58.302 0.574 1.350 1.00 0.00 H new ATOM 0 HA VAL A 76 58.850 3.056 2.497 1.00 0.00 H new ATOM 0 HB VAL A 76 58.547 0.351 3.850 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.769 1.653 5.788 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.452 2.041 5.360 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.141 3.161 4.919 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.164 0.956 4.047 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.466 2.429 3.094 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.677 0.827 2.347 1.00 0.00 H new ATOM 449 N PHE A 77 61.211 0.783 2.774 1.00 0.00 N ATOM 450 CA PHE A 77 62.610 0.564 3.112 1.00 0.00 C ATOM 451 C PHE A 77 63.464 1.667 2.509 1.00 0.00 C ATOM 452 O PHE A 77 64.449 2.103 3.105 1.00 0.00 O ATOM 453 CB PHE A 77 63.075 -0.805 2.609 1.00 0.00 C ATOM 454 CG PHE A 77 63.591 -1.702 3.698 1.00 0.00 C ATOM 455 CD1 PHE A 77 64.735 -1.369 4.404 1.00 0.00 C ATOM 456 CD2 PHE A 77 62.930 -2.877 4.015 1.00 0.00 C ATOM 457 CE1 PHE A 77 65.212 -2.191 5.407 1.00 0.00 C ATOM 458 CE2 PHE A 77 63.402 -3.705 5.017 1.00 0.00 C ATOM 459 CZ PHE A 77 64.544 -3.361 5.714 1.00 0.00 C ATOM 0 H PHE A 77 60.761 -0.005 2.308 1.00 0.00 H new ATOM 0 HA PHE A 77 62.718 0.584 4.196 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.244 -1.299 2.106 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.859 -0.662 1.865 1.00 0.00 H new ATOM 0 HD1 PHE A 77 65.261 -0.456 4.168 1.00 0.00 H new ATOM 0 HD2 PHE A 77 62.036 -3.150 3.474 1.00 0.00 H new ATOM 0 HE1 PHE A 77 66.105 -1.920 5.950 1.00 0.00 H new ATOM 0 HE2 PHE A 77 62.879 -4.619 5.254 1.00 0.00 H new ATOM 0 HZ PHE A 77 64.914 -4.005 6.498 1.00 0.00 H new ATOM 469 N CYS A 78 63.068 2.126 1.326 1.00 0.00 N ATOM 470 CA CYS A 78 63.792 3.194 0.654 1.00 0.00 C ATOM 471 C CYS A 78 63.720 4.466 1.476 1.00 0.00 C ATOM 472 O CYS A 78 64.740 5.099 1.748 1.00 0.00 O ATOM 473 CB CYS A 78 63.240 3.426 -0.755 1.00 0.00 C ATOM 474 SG CYS A 78 64.501 3.419 -2.051 1.00 0.00 S ATOM 0 H CYS A 78 62.256 1.777 0.818 1.00 0.00 H new ATOM 0 HA CYS A 78 64.837 2.898 0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.502 2.655 -0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 78 62.717 4.382 -0.776 1.00 0.00 H new ATOM 0 HG CYS A 78 63.938 3.621 -3.205 1.00 0.00 H new ATOM 480 N HIS A 79 62.517 4.816 1.908 1.00 0.00 N ATOM 481 CA HIS A 79 62.340 5.991 2.745 1.00 0.00 C ATOM 482 C HIS A 79 63.119 5.802 4.041 1.00 0.00 C ATOM 483 O HIS A 79 63.400 6.762 4.758 1.00 0.00 O ATOM 484 CB HIS A 79 60.861 6.218 3.064 1.00 0.00 C ATOM 485 CG HIS A 79 60.045 6.660 1.891 1.00 0.00 C ATOM 486 ND1 HIS A 79 60.003 7.954 1.421 1.00 0.00 N ATOM 487 CD2 HIS A 79 59.209 5.947 1.098 1.00 0.00 C ATOM 488 CE1 HIS A 79 59.156 7.987 0.382 1.00 0.00 C ATOM 489 NE2 HIS A 79 58.649 6.793 0.146 1.00 0.00 N ATOM 0 H HIS A 79 61.658 4.309 1.695 1.00 0.00 H new ATOM 0 HA HIS A 79 62.711 6.863 2.207 1.00 0.00 H new ATOM 0 HB2 HIS A 79 60.439 5.294 3.459 1.00 0.00 H new ATOM 0 HB3 HIS A 79 60.781 6.967 3.852 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.009 4.890 1.190 1.00 0.00 H new ATOM 0 HE1 HIS A 79 58.920 8.874 -0.186 1.00 0.00 H new ATOM 0 HE2 HIS A 79 57.983 6.541 -0.584 1.00 0.00 H new ATOM 497 N SER A 80 63.465 4.546 4.328 1.00 0.00 N ATOM 498 CA SER A 80 64.214 4.214 5.533 1.00 0.00 C ATOM 499 C SER A 80 65.688 4.576 5.384 1.00 0.00 C ATOM 500 O SER A 80 66.416 4.666 6.372 1.00 0.00 O ATOM 501 CB SER A 80 64.073 2.725 5.852 1.00 0.00 C ATOM 502 OG SER A 80 63.962 2.509 7.248 1.00 0.00 O ATOM 0 H SER A 80 63.237 3.744 3.740 1.00 0.00 H new ATOM 0 HA SER A 80 63.800 4.798 6.355 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.194 2.324 5.348 1.00 0.00 H new ATOM 0 HB3 SER A 80 64.937 2.184 5.465 1.00 0.00 H new ATOM 0 HG SER A 80 63.872 1.549 7.424 1.00 0.00 H new ATOM 508 N LEU A 81 66.123 4.777 4.146 1.00 0.00 N ATOM 509 CA LEU A 81 67.511 5.122 3.876 1.00 0.00 C ATOM 510 C LEU A 81 67.795 6.583 4.207 1.00 0.00 C ATOM 511 O LEU A 81 67.018 7.471 3.856 1.00 0.00 O ATOM 512 CB LEU A 81 67.842 4.837 2.417 1.00 0.00 C ATOM 513 CG LEU A 81 67.544 3.407 1.990 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.177 3.354 0.515 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.733 2.504 2.280 1.00 0.00 C ATOM 0 H LEU A 81 65.535 4.707 3.315 1.00 0.00 H new ATOM 0 HA LEU A 81 68.144 4.507 4.515 1.00 0.00 H new ATOM 0 HB2 LEU A 81 67.276 5.521 1.785 1.00 0.00 H new ATOM 0 HB3 LEU A 81 68.898 5.045 2.246 1.00 0.00 H new ATOM 0 HG LEU A 81 66.692 3.047 2.567 1.00 0.00 H new ATOM 0 HD11 LEU A 81 66.968 2.323 0.229 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.293 3.967 0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.007 3.734 -0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.501 1.486 1.968 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.604 2.862 1.731 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.947 2.516 3.349 1.00 0.00 H new