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 179:sc= -2.63! USER MOD Set 1.2: A 60 CYS SG : rot 180:sc= -0.308 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -4.05 K(o=-13,f=-17!) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -6.22! C(o=-13!,f=-19!) USER MOD Set 2.1: A 54 CYS SG : rot 94:sc= 0.158 USER MOD Set 2.2: A 56 ASN : amide:sc= -3.79! C(o=-3.6!,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= 0.0872 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= -0.246 X(o=-0.25,f=-0.082) 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 43.047 -3.867 2.341 1.00 0.00 N ATOM 69 CA LEU A 53 43.368 -4.778 1.247 1.00 0.00 C ATOM 70 C LEU A 53 44.619 -4.331 0.486 1.00 0.00 C ATOM 71 O LEU A 53 45.041 -4.992 -0.461 1.00 0.00 O ATOM 72 CB LEU A 53 42.185 -4.881 0.282 1.00 0.00 C ATOM 73 CG LEU A 53 42.207 -6.099 -0.643 1.00 0.00 C ATOM 74 CD1 LEU A 53 41.848 -7.360 0.127 1.00 0.00 C ATOM 75 CD2 LEU A 53 41.255 -5.897 -1.811 1.00 0.00 C ATOM 0 HA LEU A 53 43.571 -5.756 1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.263 -4.902 0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.156 -3.980 -0.330 1.00 0.00 H new ATOM 0 HG LEU A 53 43.216 -6.214 -1.038 1.00 0.00 H new ATOM 0 HD11 LEU A 53 41.869 -8.216 -0.547 1.00 0.00 H new ATOM 0 HD12 LEU A 53 42.568 -7.513 0.930 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.849 -7.256 0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 53 41.283 -6.773 -2.459 1.00 0.00 H new ATOM 0 HD22 LEU A 53 40.242 -5.757 -1.434 1.00 0.00 H new ATOM 0 HD23 LEU A 53 41.557 -5.016 -2.378 1.00 0.00 H new ATOM 87 N CYS A 54 45.207 -3.210 0.900 1.00 0.00 N ATOM 88 CA CYS A 54 46.404 -2.696 0.244 1.00 0.00 C ATOM 89 C CYS A 54 47.277 -1.920 1.226 1.00 0.00 C ATOM 90 O CYS A 54 47.002 -1.886 2.425 1.00 0.00 O ATOM 91 CB CYS A 54 46.019 -1.798 -0.934 1.00 0.00 C ATOM 92 SG CYS A 54 45.112 -0.307 -0.460 1.00 0.00 S ATOM 0 H CYS A 54 44.875 -2.645 1.682 1.00 0.00 H new ATOM 0 HA CYS A 54 46.977 -3.546 -0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 54 46.925 -1.506 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 54 45.411 -2.373 -1.632 1.00 0.00 H new ATOM 0 HG CYS A 54 45.947 0.677 -0.301 1.00 0.00 H new ATOM 98 N PHE A 55 48.332 -1.299 0.707 1.00 0.00 N ATOM 99 CA PHE A 55 49.249 -0.525 1.536 1.00 0.00 C ATOM 100 C PHE A 55 49.711 0.734 0.807 1.00 0.00 C ATOM 101 O PHE A 55 50.422 0.658 -0.194 1.00 0.00 O ATOM 102 CB PHE A 55 50.459 -1.375 1.926 1.00 0.00 C ATOM 103 CG PHE A 55 50.094 -2.659 2.614 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.391 -2.645 3.808 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.453 -3.881 2.067 1.00 0.00 C ATOM 106 CE1 PHE A 55 49.054 -3.825 4.444 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.119 -5.063 2.697 1.00 0.00 C ATOM 108 CZ PHE A 55 49.419 -5.036 3.887 1.00 0.00 C ATOM 0 H PHE A 55 48.573 -1.317 -0.284 1.00 0.00 H new ATOM 0 HA PHE A 55 48.718 -0.226 2.440 1.00 0.00 H new ATOM 0 HB2 PHE A 55 51.036 -1.604 1.030 1.00 0.00 H new ATOM 0 HB3 PHE A 55 51.106 -0.792 2.582 1.00 0.00 H new ATOM 0 HD1 PHE A 55 49.103 -1.701 4.247 1.00 0.00 H new ATOM 0 HD2 PHE A 55 51.001 -3.909 1.137 1.00 0.00 H new ATOM 0 HE1 PHE A 55 48.506 -3.801 5.375 1.00 0.00 H new ATOM 0 HE2 PHE A 55 50.405 -6.008 2.260 1.00 0.00 H new ATOM 0 HZ PHE A 55 49.157 -5.960 4.382 1.00 0.00 H new ATOM 118 N ASN A 56 49.302 1.890 1.319 1.00 0.00 N ATOM 119 CA ASN A 56 49.671 3.168 0.721 1.00 0.00 C ATOM 120 C ASN A 56 50.956 3.709 1.342 1.00 0.00 C ATOM 121 O ASN A 56 51.118 3.698 2.561 1.00 0.00 O ATOM 122 CB ASN A 56 48.539 4.184 0.897 1.00 0.00 C ATOM 123 CG ASN A 56 47.230 3.701 0.305 1.00 0.00 C ATOM 124 OD1 ASN A 56 47.078 2.524 -0.019 1.00 0.00 O ATOM 125 ND2 ASN A 56 46.275 4.612 0.160 1.00 0.00 N ATOM 0 H ASN A 56 48.714 1.968 2.149 1.00 0.00 H new ATOM 0 HA ASN A 56 49.843 3.006 -0.343 1.00 0.00 H new ATOM 0 HB2 ASN A 56 48.401 4.389 1.959 1.00 0.00 H new ATOM 0 HB3 ASN A 56 48.823 5.125 0.425 1.00 0.00 H new ATOM 0 HD21 ASN A 56 45.372 4.346 -0.234 1.00 0.00 H new ATOM 0 HD22 ASN A 56 46.444 5.577 0.442 1.00 0.00 H new ATOM 132 N CYS A 57 51.866 4.182 0.495 1.00 0.00 N ATOM 133 CA CYS A 57 53.134 4.727 0.968 1.00 0.00 C ATOM 134 C CYS A 57 52.924 6.102 1.599 1.00 0.00 C ATOM 135 O CYS A 57 52.585 7.063 0.908 1.00 0.00 O ATOM 136 CB CYS A 57 54.136 4.834 -0.185 1.00 0.00 C ATOM 137 SG CYS A 57 55.746 5.538 0.301 1.00 0.00 S ATOM 0 H CYS A 57 51.750 4.199 -0.518 1.00 0.00 H new ATOM 0 HA CYS A 57 53.534 4.049 1.722 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.297 3.842 -0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 57 53.704 5.450 -0.973 1.00 0.00 H new ATOM 0 HG CYS A 57 56.535 5.571 -0.732 1.00 0.00 H new ATOM 142 N PRO A 58 53.118 6.215 2.925 1.00 0.00 N ATOM 143 CA PRO A 58 52.941 7.482 3.639 1.00 0.00 C ATOM 144 C PRO A 58 54.046 8.492 3.338 1.00 0.00 C ATOM 145 O PRO A 58 53.973 9.643 3.771 1.00 0.00 O ATOM 146 CB PRO A 58 52.988 7.067 5.110 1.00 0.00 C ATOM 147 CG PRO A 58 53.812 5.828 5.126 1.00 0.00 C ATOM 148 CD PRO A 58 53.518 5.121 3.832 1.00 0.00 C ATOM 0 HA PRO A 58 52.018 7.983 3.346 1.00 0.00 H new ATOM 0 HB2 PRO A 58 53.433 7.847 5.728 1.00 0.00 H new ATOM 0 HB3 PRO A 58 51.988 6.883 5.502 1.00 0.00 H new ATOM 0 HG2 PRO A 58 54.873 6.065 5.209 1.00 0.00 H new ATOM 0 HG3 PRO A 58 53.558 5.201 5.980 1.00 0.00 H new ATOM 0 HD2 PRO A 58 54.392 4.589 3.458 1.00 0.00 H new ATOM 0 HD3 PRO A 58 52.723 4.385 3.948 1.00 0.00 H new ATOM 156 N ILE A 59 55.071 8.065 2.603 1.00 0.00 N ATOM 157 CA ILE A 59 56.176 8.957 2.271 1.00 0.00 C ATOM 158 C ILE A 59 55.899 9.746 0.994 1.00 0.00 C ATOM 159 O ILE A 59 55.980 10.974 0.995 1.00 0.00 O ATOM 160 CB ILE A 59 57.500 8.190 2.110 1.00 0.00 C ATOM 161 CG1 ILE A 59 57.717 7.242 3.292 1.00 0.00 C ATOM 162 CG2 ILE A 59 58.658 9.171 1.989 1.00 0.00 C ATOM 163 CD1 ILE A 59 57.498 5.786 2.948 1.00 0.00 C ATOM 0 H ILE A 59 55.158 7.119 2.231 1.00 0.00 H new ATOM 0 HA ILE A 59 56.268 9.651 3.106 1.00 0.00 H new ATOM 0 HB ILE A 59 57.452 7.592 1.200 1.00 0.00 H new ATOM 0 HG12 ILE A 59 58.732 7.369 3.667 1.00 0.00 H new ATOM 0 HG13 ILE A 59 57.041 7.521 4.100 1.00 0.00 H new ATOM 0 HG21 ILE A 59 59.591 8.620 1.875 1.00 0.00 H new ATOM 0 HG22 ILE A 59 58.505 9.809 1.118 1.00 0.00 H new ATOM 0 HG23 ILE A 59 58.708 9.788 2.886 1.00 0.00 H new ATOM 0 HD11 ILE A 59 57.669 5.173 3.833 1.00 0.00 H new ATOM 0 HD12 ILE A 59 56.475 5.644 2.601 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.192 5.490 2.162 1.00 0.00 H new ATOM 175 N CYS A 60 55.571 9.052 -0.097 1.00 0.00 N ATOM 176 CA CYS A 60 55.290 9.740 -1.356 1.00 0.00 C ATOM 177 C CYS A 60 53.835 9.568 -1.788 1.00 0.00 C ATOM 178 O CYS A 60 53.169 10.550 -2.113 1.00 0.00 O ATOM 179 CB CYS A 60 56.254 9.285 -2.459 1.00 0.00 C ATOM 180 SG CYS A 60 55.948 7.611 -3.102 1.00 0.00 S ATOM 0 H CYS A 60 55.495 8.036 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 60 55.450 10.805 -1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 60 56.196 9.992 -3.286 1.00 0.00 H new ATOM 0 HB3 CYS A 60 57.272 9.329 -2.072 1.00 0.00 H new ATOM 0 HG CYS A 60 56.819 7.335 -4.027 1.00 0.00 H new ATOM 185 N ASP A 61 53.347 8.327 -1.780 1.00 0.00 N ATOM 186 CA ASP A 61 51.959 8.020 -2.163 1.00 0.00 C ATOM 187 C ASP A 61 51.839 6.590 -2.680 1.00 0.00 C ATOM 188 O ASP A 61 50.845 5.911 -2.425 1.00 0.00 O ATOM 189 CB ASP A 61 51.444 8.983 -3.242 1.00 0.00 C ATOM 190 CG ASP A 61 52.439 9.182 -4.369 1.00 0.00 C ATOM 191 OD1 ASP A 61 52.795 8.184 -5.031 1.00 0.00 O ATOM 192 OD2 ASP A 61 52.863 10.336 -4.588 1.00 0.00 O ATOM 0 H ASP A 61 53.894 7.509 -1.511 1.00 0.00 H new ATOM 0 HA ASP A 61 51.352 8.137 -1.265 1.00 0.00 H new ATOM 0 HB2 ASP A 61 50.510 8.598 -3.651 1.00 0.00 H new ATOM 0 HB3 ASP A 61 51.219 9.947 -2.786 1.00 0.00 H new ATOM 197 N LYS A 62 52.857 6.154 -3.421 1.00 0.00 N ATOM 198 CA LYS A 62 52.894 4.809 -4.008 1.00 0.00 C ATOM 199 C LYS A 62 52.158 3.783 -3.146 1.00 0.00 C ATOM 200 O LYS A 62 52.419 3.659 -1.951 1.00 0.00 O ATOM 201 CB LYS A 62 54.343 4.367 -4.212 1.00 0.00 C ATOM 202 CG LYS A 62 54.496 3.217 -5.195 1.00 0.00 C ATOM 203 CD LYS A 62 54.456 3.705 -6.634 1.00 0.00 C ATOM 204 CE LYS A 62 54.426 2.544 -7.616 1.00 0.00 C ATOM 205 NZ LYS A 62 55.323 2.780 -8.782 1.00 0.00 N ATOM 0 H LYS A 62 53.679 6.719 -3.633 1.00 0.00 H new ATOM 0 HA LYS A 62 52.383 4.860 -4.969 1.00 0.00 H new ATOM 0 HB2 LYS A 62 54.927 5.217 -4.566 1.00 0.00 H new ATOM 0 HB3 LYS A 62 54.762 4.070 -3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 62 55.439 2.702 -5.010 1.00 0.00 H new ATOM 0 HG3 LYS A 62 53.699 2.491 -5.034 1.00 0.00 H new ATOM 0 HD2 LYS A 62 53.576 4.331 -6.783 1.00 0.00 H new ATOM 0 HD3 LYS A 62 55.328 4.328 -6.832 1.00 0.00 H new ATOM 0 HE2 LYS A 62 54.727 1.629 -7.106 1.00 0.00 H new ATOM 0 HE3 LYS A 62 53.406 2.392 -7.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 55.274 1.966 -9.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 55.021 3.639 -9.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 56.301 2.900 -8.449 1.00 0.00 H new ATOM 219 N ILE A 63 51.237 3.053 -3.767 1.00 0.00 N ATOM 220 CA ILE A 63 50.458 2.040 -3.063 1.00 0.00 C ATOM 221 C ILE A 63 50.746 0.643 -3.606 1.00 0.00 C ATOM 222 O ILE A 63 51.216 0.489 -4.735 1.00 0.00 O ATOM 223 CB ILE A 63 48.947 2.320 -3.177 1.00 0.00 C ATOM 224 CG1 ILE A 63 48.647 3.776 -2.818 1.00 0.00 C ATOM 225 CG2 ILE A 63 48.161 1.376 -2.279 1.00 0.00 C ATOM 226 CD1 ILE A 63 47.298 4.254 -3.310 1.00 0.00 C ATOM 0 H ILE A 63 51.012 3.144 -4.758 1.00 0.00 H new ATOM 0 HA ILE A 63 50.754 2.085 -2.015 1.00 0.00 H new ATOM 0 HB ILE A 63 48.640 2.148 -4.209 1.00 0.00 H new ATOM 0 HG12 ILE A 63 48.692 3.891 -1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 63 49.425 4.413 -3.239 1.00 0.00 H new ATOM 0 HG21 ILE A 63 47.096 1.588 -2.372 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.353 0.345 -2.577 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.470 1.518 -1.243 1.00 0.00 H new ATOM 0 HD11 ILE A 63 47.153 5.295 -3.020 1.00 0.00 H new ATOM 0 HD12 ILE A 63 47.257 4.171 -4.396 1.00 0.00 H new ATOM 0 HD13 ILE A 63 46.512 3.641 -2.869 1.00 0.00 H new ATOM 238 N PHE A 64 50.456 -0.371 -2.796 1.00 0.00 N ATOM 239 CA PHE A 64 50.678 -1.758 -3.193 1.00 0.00 C ATOM 240 C PHE A 64 49.621 -2.672 -2.575 1.00 0.00 C ATOM 241 O PHE A 64 49.257 -2.509 -1.411 1.00 0.00 O ATOM 242 CB PHE A 64 52.072 -2.222 -2.764 1.00 0.00 C ATOM 243 CG PHE A 64 53.184 -1.347 -3.264 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.466 -0.140 -2.646 1.00 0.00 C ATOM 245 CD2 PHE A 64 53.952 -1.736 -4.350 1.00 0.00 C ATOM 246 CE1 PHE A 64 54.494 0.664 -3.101 1.00 0.00 C ATOM 247 CE2 PHE A 64 54.980 -0.935 -4.812 1.00 0.00 C ATOM 248 CZ PHE A 64 55.251 0.265 -4.185 1.00 0.00 C ATOM 0 H PHE A 64 50.066 -0.258 -1.860 1.00 0.00 H new ATOM 0 HA PHE A 64 50.602 -1.813 -4.279 1.00 0.00 H new ATOM 0 HB2 PHE A 64 52.113 -2.259 -1.675 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.233 -3.238 -3.124 1.00 0.00 H new ATOM 0 HD1 PHE A 64 52.876 0.177 -1.799 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.745 -2.675 -4.841 1.00 0.00 H new ATOM 0 HE1 PHE A 64 54.705 1.602 -2.610 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.570 -1.247 -5.661 1.00 0.00 H new ATOM 0 HZ PHE A 64 56.055 0.892 -4.542 1.00 0.00 H new ATOM 258 N PRO A 65 49.115 -3.654 -3.344 1.00 0.00 N ATOM 259 CA PRO A 65 48.101 -4.591 -2.854 1.00 0.00 C ATOM 260 C PRO A 65 48.500 -5.220 -1.522 1.00 0.00 C ATOM 261 O PRO A 65 49.679 -5.258 -1.170 1.00 0.00 O ATOM 262 CB PRO A 65 48.014 -5.661 -3.955 1.00 0.00 C ATOM 263 CG PRO A 65 49.150 -5.389 -4.888 1.00 0.00 C ATOM 264 CD PRO A 65 49.485 -3.933 -4.736 1.00 0.00 C ATOM 0 HA PRO A 65 47.149 -4.094 -2.666 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.089 -6.663 -3.532 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.059 -5.606 -4.477 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.010 -6.013 -4.645 1.00 0.00 H new ATOM 0 HG3 PRO A 65 48.871 -5.618 -5.917 1.00 0.00 H new ATOM 0 HD2 PRO A 65 50.542 -3.741 -4.919 1.00 0.00 H new ATOM 0 HD3 PRO A 65 48.923 -3.314 -5.435 1.00 0.00 H new ATOM 272 N ALA A 66 47.508 -5.702 -0.781 1.00 0.00 N ATOM 273 CA ALA A 66 47.753 -6.317 0.519 1.00 0.00 C ATOM 274 C ALA A 66 48.671 -7.530 0.402 1.00 0.00 C ATOM 275 O ALA A 66 49.434 -7.832 1.320 1.00 0.00 O ATOM 276 CB ALA A 66 46.437 -6.714 1.169 1.00 0.00 C ATOM 0 H ALA A 66 46.527 -5.679 -1.058 1.00 0.00 H new ATOM 0 HA ALA A 66 48.254 -5.580 1.146 1.00 0.00 H new ATOM 0 HB1 ALA A 66 46.634 -7.172 2.138 1.00 0.00 H new ATOM 0 HB2 ALA A 66 45.817 -5.828 1.305 1.00 0.00 H new ATOM 0 HB3 ALA A 66 45.916 -7.427 0.530 1.00 0.00 H new ATOM 282 N THR A 67 48.592 -8.224 -0.728 1.00 0.00 N ATOM 283 CA THR A 67 49.415 -9.404 -0.961 1.00 0.00 C ATOM 284 C THR A 67 50.837 -9.017 -1.353 1.00 0.00 C ATOM 285 O THR A 67 51.738 -9.855 -1.355 1.00 0.00 O ATOM 286 CB THR A 67 48.794 -10.277 -2.052 1.00 0.00 C ATOM 287 OG1 THR A 67 48.051 -9.487 -2.963 1.00 0.00 O ATOM 288 CG2 THR A 67 47.869 -11.345 -1.509 1.00 0.00 C ATOM 0 H THR A 67 47.965 -7.989 -1.498 1.00 0.00 H new ATOM 0 HA THR A 67 49.459 -9.969 -0.030 1.00 0.00 H new ATOM 0 HB THR A 67 49.634 -10.764 -2.546 1.00 0.00 H new ATOM 0 HG1 THR A 67 47.663 -10.063 -3.654 1.00 0.00 H new ATOM 0 HG21 THR A 67 47.462 -11.928 -2.335 1.00 0.00 H new ATOM 0 HG22 THR A 67 48.425 -12.002 -0.840 1.00 0.00 H new ATOM 0 HG23 THR A 67 47.053 -10.875 -0.961 1.00 0.00 H new ATOM 296 N GLU A 68 51.035 -7.746 -1.692 1.00 0.00 N ATOM 297 CA GLU A 68 52.346 -7.264 -2.091 1.00 0.00 C ATOM 298 C GLU A 68 53.053 -6.568 -0.934 1.00 0.00 C ATOM 299 O GLU A 68 53.783 -5.598 -1.133 1.00 0.00 O ATOM 300 CB GLU A 68 52.223 -6.310 -3.279 1.00 0.00 C ATOM 301 CG GLU A 68 52.274 -7.011 -4.627 1.00 0.00 C ATOM 302 CD GLU A 68 52.603 -6.066 -5.766 1.00 0.00 C ATOM 303 OE1 GLU A 68 52.370 -4.849 -5.613 1.00 0.00 O ATOM 304 OE2 GLU A 68 53.094 -6.542 -6.811 1.00 0.00 O ATOM 0 H GLU A 68 50.303 -7.035 -1.697 1.00 0.00 H new ATOM 0 HA GLU A 68 52.944 -8.126 -2.386 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.284 -5.762 -3.199 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.027 -5.575 -3.230 1.00 0.00 H new ATOM 0 HG2 GLU A 68 53.021 -7.804 -4.591 1.00 0.00 H new ATOM 0 HG3 GLU A 68 51.313 -7.487 -4.821 1.00 0.00 H new ATOM 311 N LYS A 69 52.835 -7.072 0.278 1.00 0.00 N ATOM 312 CA LYS A 69 53.458 -6.498 1.465 1.00 0.00 C ATOM 313 C LYS A 69 54.977 -6.469 1.319 1.00 0.00 C ATOM 314 O LYS A 69 55.654 -5.638 1.925 1.00 0.00 O ATOM 315 CB LYS A 69 53.066 -7.297 2.711 1.00 0.00 C ATOM 316 CG LYS A 69 53.626 -8.713 2.731 1.00 0.00 C ATOM 317 CD LYS A 69 54.648 -8.897 3.842 1.00 0.00 C ATOM 318 CE LYS A 69 55.891 -9.617 3.343 1.00 0.00 C ATOM 319 NZ LYS A 69 55.659 -11.080 3.185 1.00 0.00 N ATOM 0 H LYS A 69 52.233 -7.875 0.463 1.00 0.00 H new ATOM 0 HA LYS A 69 53.102 -5.474 1.575 1.00 0.00 H new ATOM 0 HB2 LYS A 69 53.414 -6.766 3.597 1.00 0.00 H new ATOM 0 HB3 LYS A 69 51.979 -7.345 2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 69 52.811 -9.425 2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 69 54.089 -8.935 1.770 1.00 0.00 H new ATOM 0 HD2 LYS A 69 54.927 -7.924 4.245 1.00 0.00 H new ATOM 0 HD3 LYS A 69 54.201 -9.464 4.659 1.00 0.00 H new ATOM 0 HE2 LYS A 69 56.197 -9.193 2.387 1.00 0.00 H new ATOM 0 HE3 LYS A 69 56.711 -9.453 4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 56.530 -11.535 2.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 55.391 -11.490 4.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 54.894 -11.238 2.499 1.00 0.00 H new ATOM 333 N GLN A 70 55.504 -7.382 0.508 1.00 0.00 N ATOM 334 CA GLN A 70 56.942 -7.461 0.280 1.00 0.00 C ATOM 335 C GLN A 70 57.447 -6.209 -0.427 1.00 0.00 C ATOM 336 O GLN A 70 58.323 -5.506 0.077 1.00 0.00 O ATOM 337 CB GLN A 70 57.281 -8.705 -0.547 1.00 0.00 C ATOM 338 CG GLN A 70 58.175 -9.693 0.185 1.00 0.00 C ATOM 339 CD GLN A 70 59.522 -9.100 0.551 1.00 0.00 C ATOM 340 OE1 GLN A 70 59.960 -9.184 1.698 1.00 0.00 O ATOM 341 NE2 GLN A 70 60.186 -8.493 -0.426 1.00 0.00 N ATOM 0 H GLN A 70 54.957 -8.076 -0.001 1.00 0.00 H new ATOM 0 HA GLN A 70 57.437 -7.534 1.248 1.00 0.00 H new ATOM 0 HB2 GLN A 70 56.356 -9.206 -0.832 1.00 0.00 H new ATOM 0 HB3 GLN A 70 57.773 -8.396 -1.469 1.00 0.00 H new ATOM 0 HG2 GLN A 70 57.672 -10.030 1.091 1.00 0.00 H new ATOM 0 HG3 GLN A 70 58.327 -10.572 -0.441 1.00 0.00 H new ATOM 0 HE21 GLN A 70 59.785 -8.447 -1.363 1.00 0.00 H new ATOM 0 HE22 GLN A 70 61.097 -8.073 -0.240 1.00 0.00 H new ATOM 350 N ILE A 71 56.884 -5.936 -1.595 1.00 0.00 N ATOM 351 CA ILE A 71 57.268 -4.768 -2.377 1.00 0.00 C ATOM 352 C ILE A 71 56.983 -3.482 -1.608 1.00 0.00 C ATOM 353 O ILE A 71 57.711 -2.497 -1.735 1.00 0.00 O ATOM 354 CB ILE A 71 56.528 -4.726 -3.728 1.00 0.00 C ATOM 355 CG1 ILE A 71 56.690 -6.059 -4.463 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.043 -3.576 -4.583 1.00 0.00 C ATOM 357 CD1 ILE A 71 55.500 -6.981 -4.309 1.00 0.00 C ATOM 0 H ILE A 71 56.157 -6.509 -2.024 1.00 0.00 H new ATOM 0 HA ILE A 71 58.339 -4.847 -2.566 1.00 0.00 H new ATOM 0 HB ILE A 71 55.467 -4.562 -3.539 1.00 0.00 H new ATOM 0 HG12 ILE A 71 56.853 -5.863 -5.523 1.00 0.00 H new ATOM 0 HG13 ILE A 71 57.582 -6.564 -4.091 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.509 -3.562 -5.533 1.00 0.00 H new ATOM 0 HG22 ILE A 71 56.880 -2.633 -4.061 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.109 -3.709 -4.768 1.00 0.00 H new ATOM 0 HD11 ILE A 71 55.683 -7.906 -4.855 1.00 0.00 H new ATOM 0 HD12 ILE A 71 55.349 -7.207 -3.253 1.00 0.00 H new ATOM 0 HD13 ILE A 71 54.609 -6.495 -4.707 1.00 0.00 H new ATOM 369 N PHE A 72 55.921 -3.499 -0.810 1.00 0.00 N ATOM 370 CA PHE A 72 55.544 -2.335 -0.018 1.00 0.00 C ATOM 371 C PHE A 72 56.617 -2.015 1.016 1.00 0.00 C ATOM 372 O PHE A 72 56.902 -0.849 1.293 1.00 0.00 O ATOM 373 CB PHE A 72 54.201 -2.578 0.677 1.00 0.00 C ATOM 374 CG PHE A 72 53.785 -1.459 1.591 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.535 -0.192 1.090 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.645 -1.676 2.953 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.154 0.838 1.929 1.00 0.00 C ATOM 378 CE2 PHE A 72 53.264 -0.650 3.797 1.00 0.00 C ATOM 379 CZ PHE A 72 53.019 0.608 3.285 1.00 0.00 C ATOM 0 H PHE A 72 55.307 -4.305 -0.695 1.00 0.00 H new ATOM 0 HA PHE A 72 55.446 -1.482 -0.690 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.431 -2.723 -0.080 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.261 -3.502 1.252 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.639 -0.007 0.031 1.00 0.00 H new ATOM 0 HD2 PHE A 72 53.836 -2.658 3.359 1.00 0.00 H new ATOM 0 HE1 PHE A 72 52.962 1.821 1.526 1.00 0.00 H new ATOM 0 HE2 PHE A 72 53.158 -0.833 4.856 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.722 1.411 3.943 1.00 0.00 H new ATOM 389 N GLU A 73 57.217 -3.060 1.576 1.00 0.00 N ATOM 390 CA GLU A 73 58.265 -2.892 2.570 1.00 0.00 C ATOM 391 C GLU A 73 59.546 -2.425 1.901 1.00 0.00 C ATOM 392 O GLU A 73 60.318 -1.660 2.477 1.00 0.00 O ATOM 393 CB GLU A 73 58.509 -4.206 3.316 1.00 0.00 C ATOM 394 CG GLU A 73 57.405 -4.562 4.297 1.00 0.00 C ATOM 395 CD GLU A 73 57.273 -3.549 5.419 1.00 0.00 C ATOM 396 OE1 GLU A 73 56.708 -2.463 5.174 1.00 0.00 O ATOM 397 OE2 GLU A 73 57.736 -3.844 6.541 1.00 0.00 O ATOM 0 H GLU A 73 56.994 -4.031 1.357 1.00 0.00 H new ATOM 0 HA GLU A 73 57.946 -2.138 3.290 1.00 0.00 H new ATOM 0 HB2 GLU A 73 58.613 -5.012 2.590 1.00 0.00 H new ATOM 0 HB3 GLU A 73 59.454 -4.138 3.854 1.00 0.00 H new ATOM 0 HG2 GLU A 73 56.458 -4.632 3.762 1.00 0.00 H new ATOM 0 HG3 GLU A 73 57.605 -5.546 4.722 1.00 0.00 H new ATOM 404 N ASP A 74 59.757 -2.887 0.673 1.00 0.00 N ATOM 405 CA ASP A 74 60.938 -2.511 -0.085 1.00 0.00 C ATOM 406 C ASP A 74 60.855 -1.050 -0.507 1.00 0.00 C ATOM 407 O ASP A 74 61.810 -0.286 -0.347 1.00 0.00 O ATOM 408 CB ASP A 74 61.091 -3.407 -1.316 1.00 0.00 C ATOM 409 CG ASP A 74 61.891 -4.661 -1.023 1.00 0.00 C ATOM 410 OD1 ASP A 74 62.802 -4.598 -0.172 1.00 0.00 O ATOM 411 OD2 ASP A 74 61.607 -5.704 -1.647 1.00 0.00 O ATOM 0 H ASP A 74 59.125 -3.521 0.185 1.00 0.00 H new ATOM 0 HA ASP A 74 61.812 -2.642 0.553 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.104 -3.687 -1.683 1.00 0.00 H new ATOM 0 HB3 ASP A 74 61.580 -2.845 -2.112 1.00 0.00 H new ATOM 416 N HIS A 75 59.699 -0.667 -1.037 1.00 0.00 N ATOM 417 CA HIS A 75 59.477 0.704 -1.474 1.00 0.00 C ATOM 418 C HIS A 75 59.740 1.672 -0.329 1.00 0.00 C ATOM 419 O HIS A 75 60.556 2.586 -0.446 1.00 0.00 O ATOM 420 CB HIS A 75 58.049 0.873 -1.992 1.00 0.00 C ATOM 421 CG HIS A 75 57.728 2.276 -2.397 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.522 2.674 -3.701 1.00 0.00 N ATOM 423 CD2 HIS A 75 57.585 3.390 -1.637 1.00 0.00 C ATOM 424 CE1 HIS A 75 57.268 3.989 -3.690 1.00 0.00 C ATOM 425 NE2 HIS A 75 57.295 4.463 -2.461 1.00 0.00 N ATOM 0 H HIS A 75 58.901 -1.288 -1.174 1.00 0.00 H new ATOM 0 HA HIS A 75 60.170 0.926 -2.286 1.00 0.00 H new ATOM 0 HB2 HIS A 75 57.899 0.213 -2.846 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.350 0.557 -1.218 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.557 2.075 -4.526 1.00 0.00 H new ATOM 0 HD2 HIS A 75 57.682 3.433 -0.562 1.00 0.00 H new ATOM 0 HE1 HIS A 75 57.068 4.581 -4.571 1.00 0.00 H new ATOM 433 N VAL A 76 59.059 1.446 0.786 1.00 0.00 N ATOM 434 CA VAL A 76 59.236 2.280 1.965 1.00 0.00 C ATOM 435 C VAL A 76 60.690 2.224 2.416 1.00 0.00 C ATOM 436 O VAL A 76 61.257 3.215 2.882 1.00 0.00 O ATOM 437 CB VAL A 76 58.324 1.819 3.120 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.493 2.720 4.335 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.871 1.786 2.669 1.00 0.00 C ATOM 0 H VAL A 76 58.380 0.693 0.898 1.00 0.00 H new ATOM 0 HA VAL A 76 58.964 3.302 1.701 1.00 0.00 H new ATOM 0 HB VAL A 76 58.617 0.809 3.407 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.840 2.376 5.137 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.529 2.687 4.671 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.231 3.744 4.068 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.241 1.459 3.496 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.565 2.783 2.353 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.765 1.092 1.835 1.00 0.00 H new ATOM 449 N PHE A 77 61.293 1.052 2.247 1.00 0.00 N ATOM 450 CA PHE A 77 62.689 0.853 2.610 1.00 0.00 C ATOM 451 C PHE A 77 63.561 1.858 1.876 1.00 0.00 C ATOM 452 O PHE A 77 64.566 2.331 2.409 1.00 0.00 O ATOM 453 CB PHE A 77 63.135 -0.575 2.277 1.00 0.00 C ATOM 454 CG PHE A 77 63.511 -1.382 3.487 1.00 0.00 C ATOM 455 CD1 PHE A 77 62.565 -1.693 4.451 1.00 0.00 C ATOM 456 CD2 PHE A 77 64.811 -1.829 3.660 1.00 0.00 C ATOM 457 CE1 PHE A 77 62.910 -2.436 5.565 1.00 0.00 C ATOM 458 CE2 PHE A 77 65.160 -2.573 4.772 1.00 0.00 C ATOM 459 CZ PHE A 77 64.209 -2.876 5.726 1.00 0.00 C ATOM 0 H PHE A 77 60.836 0.226 1.861 1.00 0.00 H new ATOM 0 HA PHE A 77 62.795 1.004 3.684 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.331 -1.084 1.746 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.987 -0.532 1.599 1.00 0.00 H new ATOM 0 HD1 PHE A 77 61.548 -1.351 4.331 1.00 0.00 H new ATOM 0 HD2 PHE A 77 65.560 -1.594 2.918 1.00 0.00 H new ATOM 0 HE1 PHE A 77 62.164 -2.672 6.309 1.00 0.00 H new ATOM 0 HE2 PHE A 77 66.176 -2.917 4.894 1.00 0.00 H new ATOM 0 HZ PHE A 77 64.480 -3.456 6.596 1.00 0.00 H new ATOM 469 N CYS A 78 63.161 2.195 0.654 1.00 0.00 N ATOM 470 CA CYS A 78 63.905 3.161 -0.137 1.00 0.00 C ATOM 471 C CYS A 78 63.845 4.521 0.526 1.00 0.00 C ATOM 472 O CYS A 78 64.868 5.180 0.710 1.00 0.00 O ATOM 473 CB CYS A 78 63.367 3.229 -1.568 1.00 0.00 C ATOM 474 SG CYS A 78 64.504 2.577 -2.815 1.00 0.00 S ATOM 0 H CYS A 78 62.333 1.816 0.195 1.00 0.00 H new ATOM 0 HA CYS A 78 64.945 2.841 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.431 2.674 -1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 78 63.136 4.267 -1.809 1.00 0.00 H new ATOM 0 HG CYS A 78 63.960 2.675 -3.992 1.00 0.00 H new ATOM 480 N HIS A 79 62.647 4.921 0.926 1.00 0.00 N ATOM 481 CA HIS A 79 62.478 6.186 1.618 1.00 0.00 C ATOM 482 C HIS A 79 63.248 6.142 2.933 1.00 0.00 C ATOM 483 O HIS A 79 63.537 7.175 3.536 1.00 0.00 O ATOM 484 CB HIS A 79 61.001 6.463 1.895 1.00 0.00 C ATOM 485 CG HIS A 79 60.197 6.743 0.665 1.00 0.00 C ATOM 486 ND1 HIS A 79 60.201 7.949 -0.004 1.00 0.00 N ATOM 487 CD2 HIS A 79 59.335 5.945 -0.009 1.00 0.00 C ATOM 488 CE1 HIS A 79 59.355 7.846 -1.038 1.00 0.00 C ATOM 489 NE2 HIS A 79 58.804 6.648 -1.086 1.00 0.00 N ATOM 0 H HIS A 79 61.786 4.392 0.784 1.00 0.00 H new ATOM 0 HA HIS A 79 62.862 6.987 0.986 1.00 0.00 H new ATOM 0 HB2 HIS A 79 60.571 5.605 2.411 1.00 0.00 H new ATOM 0 HB3 HIS A 79 60.921 7.314 2.571 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.097 4.924 0.249 1.00 0.00 H new ATOM 0 HE1 HIS A 79 59.151 8.640 -1.741 1.00 0.00 H new ATOM 0 HE2 HIS A 79 58.129 6.308 -1.771 1.00 0.00 H new ATOM 497 N SER A 80 63.579 4.924 3.367 1.00 0.00 N ATOM 498 CA SER A 80 64.320 4.725 4.607 1.00 0.00 C ATOM 499 C SER A 80 65.799 5.049 4.425 1.00 0.00 C ATOM 500 O SER A 80 66.530 5.222 5.400 1.00 0.00 O ATOM 501 CB SER A 80 64.160 3.286 5.098 1.00 0.00 C ATOM 502 OG SER A 80 64.341 3.202 6.501 1.00 0.00 O ATOM 0 H SER A 80 63.344 4.062 2.875 1.00 0.00 H new ATOM 0 HA SER A 80 63.910 5.406 5.353 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.169 2.916 4.833 1.00 0.00 H new ATOM 0 HB3 SER A 80 64.884 2.645 4.596 1.00 0.00 H new ATOM 0 HG SER A 80 64.232 2.272 6.790 1.00 0.00 H new ATOM 508 N LEU A 81 66.237 5.123 3.173 1.00 0.00 N ATOM 509 CA LEU A 81 67.631 5.418 2.872 1.00 0.00 C ATOM 510 C LEU A 81 67.932 6.903 3.037 1.00 0.00 C ATOM 511 O LEU A 81 67.245 7.753 2.469 1.00 0.00 O ATOM 512 CB LEU A 81 67.962 4.965 1.456 1.00 0.00 C ATOM 513 CG LEU A 81 67.651 3.499 1.192 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.290 3.281 -0.268 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.829 2.624 1.591 1.00 0.00 C ATOM 0 H LEU A 81 65.647 4.983 2.352 1.00 0.00 H new ATOM 0 HA LEU A 81 68.255 4.872 3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 81 67.404 5.578 0.748 1.00 0.00 H new ATOM 0 HB3 LEU A 81 69.021 5.142 1.266 1.00 0.00 H new ATOM 0 HG LEU A 81 66.792 3.216 1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 81 67.071 2.226 -0.435 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.413 3.878 -0.519 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.126 3.582 -0.899 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.589 1.579 1.395 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.707 2.909 1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 81 69.037 2.756 2.653 1.00 0.00 H new