USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 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 -177:sc= -2.35! USER MOD Set 1.2: A 60 CYS SG : rot 180:sc= -1.44 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -2.31 K(o=-11,f=-16) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -5.34! C(o=-11!,f=-18!) USER MOD Single : A 54 CYS SG : rot -8:sc= -0.716 USER MOD Single : A 56 ASN : amide:sc= -2.19 K(o=-2.2,f=-0.6) USER MOD Single : A 62 LYS NZ :NH3+ 178:sc= 1.26 (180deg=1.24) USER MOD Single : A 67 THR OG1 : rot -84:sc= 0.103 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 CYS SG : rot 50:sc= 0.944 USER MOD Single : A 80 SER OG : rot 46:sc= -0.699 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 42.203 -2.447 0.757 1.00 0.00 N ATOM 69 CA LEU A 53 42.891 -3.730 0.645 1.00 0.00 C ATOM 70 C LEU A 53 44.246 -3.558 -0.031 1.00 0.00 C ATOM 71 O LEU A 53 44.716 -4.447 -0.742 1.00 0.00 O ATOM 72 CB LEU A 53 42.039 -4.735 -0.137 1.00 0.00 C ATOM 73 CG LEU A 53 42.126 -6.182 0.356 1.00 0.00 C ATOM 74 CD1 LEU A 53 40.917 -6.529 1.212 1.00 0.00 C ATOM 75 CD2 LEU A 53 42.241 -7.142 -0.819 1.00 0.00 C ATOM 0 HA LEU A 53 43.050 -4.115 1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 53 40.998 -4.415 -0.095 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.340 -4.706 -1.184 1.00 0.00 H new ATOM 0 HG LEU A 53 43.021 -6.281 0.969 1.00 0.00 H new ATOM 0 HD11 LEU A 53 40.997 -7.561 1.553 1.00 0.00 H new ATOM 0 HD12 LEU A 53 40.879 -5.864 2.075 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.008 -6.411 0.622 1.00 0.00 H new ATOM 0 HD21 LEU A 53 42.302 -8.165 -0.448 1.00 0.00 H new ATOM 0 HD22 LEU A 53 41.365 -7.040 -1.460 1.00 0.00 H new ATOM 0 HD23 LEU A 53 43.139 -6.910 -1.392 1.00 0.00 H new ATOM 87 N CYS A 54 44.868 -2.405 0.194 1.00 0.00 N ATOM 88 CA CYS A 54 46.170 -2.105 -0.391 1.00 0.00 C ATOM 89 C CYS A 54 46.946 -1.131 0.491 1.00 0.00 C ATOM 90 O CYS A 54 46.516 -0.800 1.596 1.00 0.00 O ATOM 91 CB CYS A 54 45.999 -1.511 -1.793 1.00 0.00 C ATOM 92 SG CYS A 54 45.044 -2.547 -2.926 1.00 0.00 S ATOM 0 H CYS A 54 44.489 -1.661 0.780 1.00 0.00 H new ATOM 0 HA CYS A 54 46.733 -3.036 -0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 54 45.511 -0.540 -1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 54 46.985 -1.335 -2.223 1.00 0.00 H new ATOM 0 HG CYS A 54 44.817 -3.701 -2.372 1.00 0.00 H new ATOM 98 N PHE A 55 48.089 -0.676 -0.008 1.00 0.00 N ATOM 99 CA PHE A 55 48.928 0.262 0.725 1.00 0.00 C ATOM 100 C PHE A 55 49.370 1.402 -0.185 1.00 0.00 C ATOM 101 O PHE A 55 49.229 1.321 -1.406 1.00 0.00 O ATOM 102 CB PHE A 55 50.153 -0.453 1.299 1.00 0.00 C ATOM 103 CG PHE A 55 49.828 -1.379 2.436 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.340 -2.653 2.192 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.011 -0.976 3.750 1.00 0.00 C ATOM 106 CE1 PHE A 55 49.041 -3.507 3.236 1.00 0.00 C ATOM 107 CE2 PHE A 55 49.714 -1.826 4.798 1.00 0.00 C ATOM 108 CZ PHE A 55 49.228 -3.093 4.541 1.00 0.00 C ATOM 0 H PHE A 55 48.457 -0.943 -0.921 1.00 0.00 H new ATOM 0 HA PHE A 55 48.344 0.674 1.548 1.00 0.00 H new ATOM 0 HB2 PHE A 55 50.637 -1.021 0.505 1.00 0.00 H new ATOM 0 HB3 PHE A 55 50.871 0.292 1.641 1.00 0.00 H new ATOM 0 HD1 PHE A 55 49.192 -2.982 1.174 1.00 0.00 H new ATOM 0 HD2 PHE A 55 50.390 0.014 3.957 1.00 0.00 H new ATOM 0 HE1 PHE A 55 48.661 -4.497 3.032 1.00 0.00 H new ATOM 0 HE2 PHE A 55 49.862 -1.500 5.817 1.00 0.00 H new ATOM 0 HZ PHE A 55 48.995 -3.759 5.359 1.00 0.00 H new ATOM 118 N ASN A 56 49.900 2.464 0.410 1.00 0.00 N ATOM 119 CA ASN A 56 50.353 3.615 -0.361 1.00 0.00 C ATOM 120 C ASN A 56 51.617 4.223 0.240 1.00 0.00 C ATOM 121 O ASN A 56 51.655 4.562 1.422 1.00 0.00 O ATOM 122 CB ASN A 56 49.250 4.673 -0.428 1.00 0.00 C ATOM 123 CG ASN A 56 47.905 4.083 -0.805 1.00 0.00 C ATOM 124 OD1 ASN A 56 46.988 4.022 0.014 1.00 0.00 O ATOM 125 ND2 ASN A 56 47.781 3.643 -2.052 1.00 0.00 N ATOM 0 H ASN A 56 50.026 2.552 1.418 1.00 0.00 H new ATOM 0 HA ASN A 56 50.586 3.271 -1.369 1.00 0.00 H new ATOM 0 HB2 ASN A 56 49.168 5.170 0.539 1.00 0.00 H new ATOM 0 HB3 ASN A 56 49.526 5.436 -1.156 1.00 0.00 H new ATOM 0 HD21 ASN A 56 46.900 3.235 -2.364 1.00 0.00 H new ATOM 0 HD22 ASN A 56 48.567 3.713 -2.698 1.00 0.00 H new ATOM 132 N CYS A 57 52.646 4.367 -0.590 1.00 0.00 N ATOM 133 CA CYS A 57 53.911 4.944 -0.149 1.00 0.00 C ATOM 134 C CYS A 57 53.769 6.459 0.019 1.00 0.00 C ATOM 135 O CYS A 57 53.560 7.178 -0.957 1.00 0.00 O ATOM 136 CB CYS A 57 55.018 4.623 -1.159 1.00 0.00 C ATOM 137 SG CYS A 57 56.596 5.482 -0.846 1.00 0.00 S ATOM 0 H CYS A 57 52.628 4.092 -1.572 1.00 0.00 H new ATOM 0 HA CYS A 57 54.180 4.509 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 57 55.197 3.548 -1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 57 54.668 4.884 -2.158 1.00 0.00 H new ATOM 0 HG CYS A 57 57.440 5.198 -1.793 1.00 0.00 H new ATOM 142 N PRO A 58 53.873 6.967 1.260 1.00 0.00 N ATOM 143 CA PRO A 58 53.745 8.400 1.539 1.00 0.00 C ATOM 144 C PRO A 58 54.909 9.217 0.985 1.00 0.00 C ATOM 145 O PRO A 58 54.841 10.445 0.928 1.00 0.00 O ATOM 146 CB PRO A 58 53.730 8.485 3.073 1.00 0.00 C ATOM 147 CG PRO A 58 53.564 7.084 3.559 1.00 0.00 C ATOM 148 CD PRO A 58 54.113 6.192 2.485 1.00 0.00 C ATOM 0 HA PRO A 58 52.853 8.811 1.066 1.00 0.00 H new ATOM 0 HB2 PRO A 58 54.655 8.922 3.449 1.00 0.00 H new ATOM 0 HB3 PRO A 58 52.914 9.118 3.421 1.00 0.00 H new ATOM 0 HG2 PRO A 58 54.097 6.934 4.498 1.00 0.00 H new ATOM 0 HG3 PRO A 58 52.514 6.861 3.749 1.00 0.00 H new ATOM 0 HD2 PRO A 58 55.173 5.988 2.633 1.00 0.00 H new ATOM 0 HD3 PRO A 58 53.603 5.229 2.460 1.00 0.00 H new ATOM 156 N ILE A 59 55.983 8.539 0.595 1.00 0.00 N ATOM 157 CA ILE A 59 57.158 9.222 0.068 1.00 0.00 C ATOM 158 C ILE A 59 56.973 9.639 -1.390 1.00 0.00 C ATOM 159 O ILE A 59 57.157 10.808 -1.731 1.00 0.00 O ATOM 160 CB ILE A 59 58.416 8.343 0.190 1.00 0.00 C ATOM 161 CG1 ILE A 59 58.577 7.842 1.628 1.00 0.00 C ATOM 162 CG2 ILE A 59 59.651 9.118 -0.248 1.00 0.00 C ATOM 163 CD1 ILE A 59 58.224 6.381 1.803 1.00 0.00 C ATOM 0 H ILE A 59 56.064 7.523 0.634 1.00 0.00 H new ATOM 0 HA ILE A 59 57.287 10.121 0.670 1.00 0.00 H new ATOM 0 HB ILE A 59 58.302 7.480 -0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 59 59.608 7.999 1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 59 57.947 8.441 2.285 1.00 0.00 H new ATOM 0 HG21 ILE A 59 60.531 8.482 -0.156 1.00 0.00 H new ATOM 0 HG22 ILE A 59 59.536 9.430 -1.286 1.00 0.00 H new ATOM 0 HG23 ILE A 59 59.771 9.998 0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 59 58.362 6.096 2.846 1.00 0.00 H new ATOM 0 HD12 ILE A 59 57.184 6.221 1.517 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.871 5.772 1.172 1.00 0.00 H new ATOM 175 N CYS A 60 56.611 8.691 -2.256 1.00 0.00 N ATOM 176 CA CYS A 60 56.416 9.006 -3.672 1.00 0.00 C ATOM 177 C CYS A 60 54.980 8.727 -4.130 1.00 0.00 C ATOM 178 O CYS A 60 54.628 9.009 -5.276 1.00 0.00 O ATOM 179 CB CYS A 60 57.410 8.228 -4.536 1.00 0.00 C ATOM 180 SG CYS A 60 57.018 6.461 -4.724 1.00 0.00 S ATOM 0 H CYS A 60 56.449 7.715 -2.008 1.00 0.00 H new ATOM 0 HA CYS A 60 56.597 10.074 -3.794 1.00 0.00 H new ATOM 0 HB2 CYS A 60 57.450 8.686 -5.524 1.00 0.00 H new ATOM 0 HB3 CYS A 60 58.404 8.323 -4.100 1.00 0.00 H new ATOM 0 HG CYS A 60 57.917 5.894 -5.473 1.00 0.00 H new ATOM 185 N ASP A 61 54.157 8.182 -3.230 1.00 0.00 N ATOM 186 CA ASP A 61 52.755 7.875 -3.531 1.00 0.00 C ATOM 187 C ASP A 61 52.593 6.491 -4.160 1.00 0.00 C ATOM 188 O ASP A 61 51.530 6.168 -4.690 1.00 0.00 O ATOM 189 CB ASP A 61 52.142 8.937 -4.452 1.00 0.00 C ATOM 190 CG ASP A 61 50.712 9.274 -4.075 1.00 0.00 C ATOM 191 OD1 ASP A 61 49.959 8.345 -3.714 1.00 0.00 O ATOM 192 OD2 ASP A 61 50.346 10.466 -4.139 1.00 0.00 O ATOM 0 H ASP A 61 54.440 7.943 -2.280 1.00 0.00 H new ATOM 0 HA ASP A 61 52.224 7.879 -2.579 1.00 0.00 H new ATOM 0 HB2 ASP A 61 52.748 9.842 -4.412 1.00 0.00 H new ATOM 0 HB3 ASP A 61 52.169 8.580 -5.482 1.00 0.00 H new ATOM 197 N LYS A 62 53.638 5.670 -4.090 1.00 0.00 N ATOM 198 CA LYS A 62 53.581 4.321 -4.649 1.00 0.00 C ATOM 199 C LYS A 62 52.409 3.545 -4.051 1.00 0.00 C ATOM 200 O LYS A 62 51.883 3.916 -3.004 1.00 0.00 O ATOM 201 CB LYS A 62 54.892 3.575 -4.383 1.00 0.00 C ATOM 202 CG LYS A 62 55.031 2.275 -5.160 1.00 0.00 C ATOM 203 CD LYS A 62 55.150 2.526 -6.656 1.00 0.00 C ATOM 204 CE LYS A 62 54.620 1.351 -7.461 1.00 0.00 C ATOM 205 NZ LYS A 62 55.232 0.063 -7.034 1.00 0.00 N ATOM 0 H LYS A 62 54.528 5.912 -3.655 1.00 0.00 H new ATOM 0 HA LYS A 62 53.436 4.403 -5.726 1.00 0.00 H new ATOM 0 HB2 LYS A 62 55.728 4.228 -4.635 1.00 0.00 H new ATOM 0 HB3 LYS A 62 54.966 3.359 -3.317 1.00 0.00 H new ATOM 0 HG2 LYS A 62 55.910 1.734 -4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 62 54.167 1.640 -4.965 1.00 0.00 H new ATOM 0 HD2 LYS A 62 54.598 3.428 -6.920 1.00 0.00 H new ATOM 0 HD3 LYS A 62 56.194 2.704 -6.914 1.00 0.00 H new ATOM 0 HE2 LYS A 62 53.537 1.293 -7.349 1.00 0.00 H new ATOM 0 HE3 LYS A 62 54.822 1.516 -8.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 54.819 -0.717 -7.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 56.259 0.096 -7.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 55.046 -0.091 -6.022 1.00 0.00 H new ATOM 219 N ILE A 63 51.997 2.472 -4.721 1.00 0.00 N ATOM 220 CA ILE A 63 50.882 1.662 -4.239 1.00 0.00 C ATOM 221 C ILE A 63 51.166 0.169 -4.384 1.00 0.00 C ATOM 222 O ILE A 63 51.780 -0.267 -5.357 1.00 0.00 O ATOM 223 CB ILE A 63 49.580 1.999 -4.990 1.00 0.00 C ATOM 224 CG1 ILE A 63 49.358 3.513 -5.018 1.00 0.00 C ATOM 225 CG2 ILE A 63 48.396 1.298 -4.340 1.00 0.00 C ATOM 226 CD1 ILE A 63 49.910 4.180 -6.259 1.00 0.00 C ATOM 0 H ILE A 63 52.415 2.145 -5.592 1.00 0.00 H new ATOM 0 HA ILE A 63 50.761 1.899 -3.182 1.00 0.00 H new ATOM 0 HB ILE A 63 49.669 1.644 -6.017 1.00 0.00 H new ATOM 0 HG12 ILE A 63 48.289 3.717 -4.950 1.00 0.00 H new ATOM 0 HG13 ILE A 63 49.824 3.957 -4.138 1.00 0.00 H new ATOM 0 HG21 ILE A 63 47.484 1.546 -4.882 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.552 0.220 -4.367 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.303 1.625 -3.304 1.00 0.00 H new ATOM 0 HD11 ILE A 63 49.718 5.252 -6.212 1.00 0.00 H new ATOM 0 HD12 ILE A 63 50.984 4.006 -6.318 1.00 0.00 H new ATOM 0 HD13 ILE A 63 49.426 3.763 -7.142 1.00 0.00 H new ATOM 238 N PHE A 64 50.705 -0.608 -3.407 1.00 0.00 N ATOM 239 CA PHE A 64 50.895 -2.055 -3.415 1.00 0.00 C ATOM 240 C PHE A 64 49.684 -2.758 -2.809 1.00 0.00 C ATOM 241 O PHE A 64 49.102 -2.272 -1.841 1.00 0.00 O ATOM 242 CB PHE A 64 52.149 -2.439 -2.626 1.00 0.00 C ATOM 243 CG PHE A 64 53.409 -1.794 -3.126 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.771 -0.527 -2.695 1.00 0.00 C ATOM 245 CD2 PHE A 64 54.237 -2.457 -4.017 1.00 0.00 C ATOM 246 CE1 PHE A 64 54.936 0.064 -3.144 1.00 0.00 C ATOM 247 CE2 PHE A 64 55.402 -1.870 -4.471 1.00 0.00 C ATOM 248 CZ PHE A 64 55.752 -0.607 -4.034 1.00 0.00 C ATOM 0 H PHE A 64 50.195 -0.257 -2.596 1.00 0.00 H new ATOM 0 HA PHE A 64 51.013 -2.371 -4.452 1.00 0.00 H new ATOM 0 HB2 PHE A 64 52.005 -2.167 -1.580 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.269 -3.522 -2.660 1.00 0.00 H new ATOM 0 HD1 PHE A 64 53.136 0.003 -2.001 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.968 -3.445 -4.361 1.00 0.00 H new ATOM 0 HE1 PHE A 64 55.209 1.050 -2.799 1.00 0.00 H new ATOM 0 HE2 PHE A 64 56.038 -2.397 -5.166 1.00 0.00 H new ATOM 0 HZ PHE A 64 56.662 -0.145 -4.388 1.00 0.00 H new ATOM 258 N PRO A 65 49.288 -3.918 -3.357 1.00 0.00 N ATOM 259 CA PRO A 65 48.142 -4.672 -2.842 1.00 0.00 C ATOM 260 C PRO A 65 48.346 -5.095 -1.391 1.00 0.00 C ATOM 261 O PRO A 65 49.478 -5.247 -0.931 1.00 0.00 O ATOM 262 CB PRO A 65 48.061 -5.900 -3.759 1.00 0.00 C ATOM 263 CG PRO A 65 49.400 -5.994 -4.408 1.00 0.00 C ATOM 264 CD PRO A 65 49.920 -4.587 -4.505 1.00 0.00 C ATOM 0 HA PRO A 65 47.229 -4.077 -2.845 1.00 0.00 H new ATOM 0 HB2 PRO A 65 47.835 -6.802 -3.190 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.271 -5.785 -4.501 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.074 -6.618 -3.821 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.323 -6.449 -5.395 1.00 0.00 H new ATOM 0 HD2 PRO A 65 51.008 -4.554 -4.442 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.641 -4.118 -5.449 1.00 0.00 H new ATOM 272 N ALA A 66 47.243 -5.270 -0.671 1.00 0.00 N ATOM 273 CA ALA A 66 47.299 -5.662 0.734 1.00 0.00 C ATOM 274 C ALA A 66 48.130 -6.927 0.933 1.00 0.00 C ATOM 275 O ALA A 66 48.724 -7.128 1.993 1.00 0.00 O ATOM 276 CB ALA A 66 45.893 -5.864 1.278 1.00 0.00 C ATOM 0 H ALA A 66 46.299 -5.147 -1.037 1.00 0.00 H new ATOM 0 HA ALA A 66 47.785 -4.857 1.285 1.00 0.00 H new ATOM 0 HB1 ALA A 66 45.947 -6.156 2.327 1.00 0.00 H new ATOM 0 HB2 ALA A 66 45.331 -4.934 1.189 1.00 0.00 H new ATOM 0 HB3 ALA A 66 45.392 -6.647 0.709 1.00 0.00 H new ATOM 282 N THR A 67 48.169 -7.776 -0.088 1.00 0.00 N ATOM 283 CA THR A 67 48.927 -9.018 -0.021 1.00 0.00 C ATOM 284 C THR A 67 50.415 -8.768 -0.240 1.00 0.00 C ATOM 285 O THR A 67 51.247 -9.621 0.068 1.00 0.00 O ATOM 286 CB THR A 67 48.406 -10.016 -1.059 1.00 0.00 C ATOM 287 OG1 THR A 67 47.793 -9.340 -2.145 1.00 0.00 O ATOM 288 CG2 THR A 67 47.398 -10.995 -0.494 1.00 0.00 C ATOM 0 H THR A 67 47.684 -7.626 -0.972 1.00 0.00 H new ATOM 0 HA THR A 67 48.794 -9.438 0.976 1.00 0.00 H new ATOM 0 HB THR A 67 49.282 -10.574 -1.389 1.00 0.00 H new ATOM 0 HG1 THR A 67 46.862 -9.133 -1.918 1.00 0.00 H new ATOM 0 HG21 THR A 67 47.069 -11.674 -1.281 1.00 0.00 H new ATOM 0 HG22 THR A 67 47.859 -11.568 0.310 1.00 0.00 H new ATOM 0 HG23 THR A 67 46.539 -10.449 -0.104 1.00 0.00 H new ATOM 296 N GLU A 68 50.746 -7.599 -0.781 1.00 0.00 N ATOM 297 CA GLU A 68 52.133 -7.252 -1.045 1.00 0.00 C ATOM 298 C GLU A 68 52.686 -6.325 0.032 1.00 0.00 C ATOM 299 O GLU A 68 53.542 -5.483 -0.241 1.00 0.00 O ATOM 300 CB GLU A 68 52.268 -6.595 -2.418 1.00 0.00 C ATOM 301 CG GLU A 68 52.318 -7.592 -3.565 1.00 0.00 C ATOM 302 CD GLU A 68 52.633 -6.935 -4.895 1.00 0.00 C ATOM 303 OE1 GLU A 68 53.461 -6.001 -4.915 1.00 0.00 O ATOM 304 OE2 GLU A 68 52.051 -7.356 -5.918 1.00 0.00 O ATOM 0 H GLU A 68 50.072 -6.880 -1.044 1.00 0.00 H new ATOM 0 HA GLU A 68 52.714 -8.174 -1.033 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.428 -5.918 -2.572 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.174 -5.989 -2.434 1.00 0.00 H new ATOM 0 HG2 GLU A 68 53.072 -8.350 -3.351 1.00 0.00 H new ATOM 0 HG3 GLU A 68 51.360 -8.107 -3.636 1.00 0.00 H new ATOM 311 N LYS A 69 52.198 -6.486 1.258 1.00 0.00 N ATOM 312 CA LYS A 69 52.654 -5.663 2.373 1.00 0.00 C ATOM 313 C LYS A 69 54.168 -5.763 2.531 1.00 0.00 C ATOM 314 O LYS A 69 54.823 -4.816 2.971 1.00 0.00 O ATOM 315 CB LYS A 69 51.964 -6.093 3.669 1.00 0.00 C ATOM 316 CG LYS A 69 52.100 -5.081 4.796 1.00 0.00 C ATOM 317 CD LYS A 69 52.974 -5.611 5.923 1.00 0.00 C ATOM 318 CE LYS A 69 52.433 -5.206 7.284 1.00 0.00 C ATOM 319 NZ LYS A 69 52.911 -6.113 8.365 1.00 0.00 N ATOM 0 H LYS A 69 51.489 -7.177 1.504 1.00 0.00 H new ATOM 0 HA LYS A 69 52.393 -4.626 2.161 1.00 0.00 H new ATOM 0 HB2 LYS A 69 50.906 -6.261 3.469 1.00 0.00 H new ATOM 0 HB3 LYS A 69 52.382 -7.045 3.995 1.00 0.00 H new ATOM 0 HG2 LYS A 69 52.528 -4.157 4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 69 51.112 -4.835 5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 69 53.030 -6.698 5.861 1.00 0.00 H new ATOM 0 HD3 LYS A 69 53.989 -5.232 5.806 1.00 0.00 H new ATOM 0 HE2 LYS A 69 52.739 -4.184 7.506 1.00 0.00 H new ATOM 0 HE3 LYS A 69 51.343 -5.214 7.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 52.520 -5.802 9.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 52.598 -7.085 8.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 53.950 -6.086 8.407 1.00 0.00 H new ATOM 333 N GLN A 70 54.718 -6.915 2.163 1.00 0.00 N ATOM 334 CA GLN A 70 56.155 -7.141 2.257 1.00 0.00 C ATOM 335 C GLN A 70 56.912 -6.175 1.357 1.00 0.00 C ATOM 336 O GLN A 70 57.805 -5.455 1.806 1.00 0.00 O ATOM 337 CB GLN A 70 56.495 -8.583 1.878 1.00 0.00 C ATOM 338 CG GLN A 70 57.948 -8.953 2.128 1.00 0.00 C ATOM 339 CD GLN A 70 58.324 -10.287 1.514 1.00 0.00 C ATOM 340 OE1 GLN A 70 58.360 -11.310 2.199 1.00 0.00 O ATOM 341 NE2 GLN A 70 58.605 -10.283 0.217 1.00 0.00 N ATOM 0 H GLN A 70 54.190 -7.707 1.797 1.00 0.00 H new ATOM 0 HA GLN A 70 56.459 -6.966 3.289 1.00 0.00 H new ATOM 0 HB2 GLN A 70 55.854 -9.259 2.444 1.00 0.00 H new ATOM 0 HB3 GLN A 70 56.266 -8.736 0.823 1.00 0.00 H new ATOM 0 HG2 GLN A 70 58.593 -8.175 1.720 1.00 0.00 H new ATOM 0 HG3 GLN A 70 58.131 -8.987 3.202 1.00 0.00 H new ATOM 0 HE21 GLN A 70 58.562 -9.412 -0.311 1.00 0.00 H new ATOM 0 HE22 GLN A 70 58.864 -11.151 -0.251 1.00 0.00 H new ATOM 350 N ILE A 71 56.541 -6.160 0.084 1.00 0.00 N ATOM 351 CA ILE A 71 57.175 -5.279 -0.887 1.00 0.00 C ATOM 352 C ILE A 71 56.949 -3.817 -0.519 1.00 0.00 C ATOM 353 O ILE A 71 57.790 -2.961 -0.792 1.00 0.00 O ATOM 354 CB ILE A 71 56.642 -5.532 -2.312 1.00 0.00 C ATOM 355 CG1 ILE A 71 56.729 -7.021 -2.656 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.418 -4.701 -3.324 1.00 0.00 C ATOM 357 CD1 ILE A 71 55.393 -7.730 -2.608 1.00 0.00 C ATOM 0 H ILE A 71 55.803 -6.749 -0.301 1.00 0.00 H new ATOM 0 HA ILE A 71 58.243 -5.497 -0.869 1.00 0.00 H new ATOM 0 HB ILE A 71 55.595 -5.230 -2.351 1.00 0.00 H new ATOM 0 HG12 ILE A 71 57.154 -7.131 -3.654 1.00 0.00 H new ATOM 0 HG13 ILE A 71 57.415 -7.507 -1.962 1.00 0.00 H new ATOM 0 HG21 ILE A 71 57.030 -4.891 -4.325 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.308 -3.643 -3.087 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.473 -4.973 -3.286 1.00 0.00 H new ATOM 0 HD11 ILE A 71 55.530 -8.781 -2.862 1.00 0.00 H new ATOM 0 HD12 ILE A 71 54.975 -7.651 -1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 71 54.711 -7.269 -3.323 1.00 0.00 H new ATOM 369 N PHE A 72 55.808 -3.539 0.104 1.00 0.00 N ATOM 370 CA PHE A 72 55.473 -2.180 0.514 1.00 0.00 C ATOM 371 C PHE A 72 56.456 -1.678 1.567 1.00 0.00 C ATOM 372 O PHE A 72 56.856 -0.513 1.554 1.00 0.00 O ATOM 373 CB PHE A 72 54.046 -2.127 1.063 1.00 0.00 C ATOM 374 CG PHE A 72 53.631 -0.761 1.531 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.753 0.339 0.696 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.120 -0.576 2.806 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.374 1.596 1.124 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.738 0.679 3.239 1.00 0.00 C ATOM 379 CZ PHE A 72 52.866 1.767 2.397 1.00 0.00 C ATOM 0 H PHE A 72 55.100 -4.236 0.336 1.00 0.00 H new ATOM 0 HA PHE A 72 55.540 -1.533 -0.361 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.355 -2.462 0.289 1.00 0.00 H new ATOM 0 HB3 PHE A 72 53.959 -2.828 1.893 1.00 0.00 H new ATOM 0 HD1 PHE A 72 54.149 0.211 -0.301 1.00 0.00 H new ATOM 0 HD2 PHE A 72 53.019 -1.423 3.469 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.475 2.445 0.464 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.340 0.810 4.234 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.569 2.749 2.734 1.00 0.00 H new ATOM 389 N GLU A 73 56.851 -2.570 2.468 1.00 0.00 N ATOM 390 CA GLU A 73 57.793 -2.224 3.519 1.00 0.00 C ATOM 391 C GLU A 73 59.184 -2.060 2.930 1.00 0.00 C ATOM 392 O GLU A 73 59.967 -1.223 3.377 1.00 0.00 O ATOM 393 CB GLU A 73 57.806 -3.302 4.605 1.00 0.00 C ATOM 394 CG GLU A 73 56.548 -3.317 5.460 1.00 0.00 C ATOM 395 CD GLU A 73 56.831 -3.030 6.922 1.00 0.00 C ATOM 396 OE1 GLU A 73 57.542 -3.836 7.559 1.00 0.00 O ATOM 397 OE2 GLU A 73 56.341 -1.999 7.430 1.00 0.00 O ATOM 0 H GLU A 73 56.532 -3.538 2.489 1.00 0.00 H new ATOM 0 HA GLU A 73 57.482 -1.282 3.972 1.00 0.00 H new ATOM 0 HB2 GLU A 73 57.928 -4.278 4.135 1.00 0.00 H new ATOM 0 HB3 GLU A 73 58.672 -3.147 5.249 1.00 0.00 H new ATOM 0 HG2 GLU A 73 55.845 -2.577 5.078 1.00 0.00 H new ATOM 0 HG3 GLU A 73 56.065 -4.290 5.372 1.00 0.00 H new ATOM 404 N ASP A 74 59.477 -2.863 1.914 1.00 0.00 N ATOM 405 CA ASP A 74 60.766 -2.806 1.249 1.00 0.00 C ATOM 406 C ASP A 74 60.888 -1.520 0.440 1.00 0.00 C ATOM 407 O ASP A 74 61.907 -0.827 0.492 1.00 0.00 O ATOM 408 CB ASP A 74 60.956 -4.023 0.342 1.00 0.00 C ATOM 409 CG ASP A 74 62.244 -4.768 0.636 1.00 0.00 C ATOM 410 OD1 ASP A 74 62.403 -5.250 1.777 1.00 0.00 O ATOM 411 OD2 ASP A 74 63.092 -4.870 -0.276 1.00 0.00 O ATOM 0 H ASP A 74 58.837 -3.561 1.535 1.00 0.00 H new ATOM 0 HA ASP A 74 61.547 -2.816 2.009 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.111 -4.701 0.466 1.00 0.00 H new ATOM 0 HB3 ASP A 74 60.956 -3.700 -0.699 1.00 0.00 H new ATOM 416 N HIS A 75 59.832 -1.203 -0.301 1.00 0.00 N ATOM 417 CA HIS A 75 59.802 0.000 -1.119 1.00 0.00 C ATOM 418 C HIS A 75 60.095 1.226 -0.265 1.00 0.00 C ATOM 419 O HIS A 75 61.020 1.988 -0.546 1.00 0.00 O ATOM 420 CB HIS A 75 58.442 0.141 -1.802 1.00 0.00 C ATOM 421 CG HIS A 75 58.282 1.421 -2.555 1.00 0.00 C ATOM 422 ND1 HIS A 75 58.264 1.509 -3.931 1.00 0.00 N ATOM 423 CD2 HIS A 75 58.127 2.689 -2.096 1.00 0.00 C ATOM 424 CE1 HIS A 75 58.102 2.798 -4.255 1.00 0.00 C ATOM 425 NE2 HIS A 75 58.013 3.547 -3.176 1.00 0.00 N ATOM 0 H HIS A 75 58.983 -1.766 -0.351 1.00 0.00 H new ATOM 0 HA HIS A 75 60.571 -0.080 -1.887 1.00 0.00 H new ATOM 0 HB2 HIS A 75 58.301 -0.694 -2.488 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.657 0.072 -1.049 1.00 0.00 H new ATOM 0 HD1 HIS A 75 58.357 0.732 -4.585 1.00 0.00 H new ATOM 0 HD2 HIS A 75 58.097 2.981 -1.057 1.00 0.00 H new ATOM 0 HE1 HIS A 75 58.051 3.173 -5.266 1.00 0.00 H new ATOM 433 N VAL A 76 59.315 1.393 0.795 1.00 0.00 N ATOM 434 CA VAL A 76 59.509 2.510 1.709 1.00 0.00 C ATOM 435 C VAL A 76 60.918 2.454 2.283 1.00 0.00 C ATOM 436 O VAL A 76 61.587 3.478 2.457 1.00 0.00 O ATOM 437 CB VAL A 76 58.484 2.479 2.860 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.705 3.645 3.815 1.00 0.00 C ATOM 439 CG2 VAL A 76 57.065 2.492 2.310 1.00 0.00 C ATOM 0 H VAL A 76 58.545 0.772 1.042 1.00 0.00 H new ATOM 0 HA VAL A 76 59.366 3.436 1.152 1.00 0.00 H new ATOM 0 HB VAL A 76 58.626 1.555 3.420 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.970 3.602 4.619 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.708 3.584 4.237 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.596 4.585 3.273 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.354 2.470 3.136 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.911 3.397 1.723 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.912 1.618 1.676 1.00 0.00 H new ATOM 449 N PHE A 77 61.373 1.234 2.548 1.00 0.00 N ATOM 450 CA PHE A 77 62.710 1.014 3.074 1.00 0.00 C ATOM 451 C PHE A 77 63.737 1.652 2.151 1.00 0.00 C ATOM 452 O PHE A 77 64.788 2.113 2.596 1.00 0.00 O ATOM 453 CB PHE A 77 62.989 -0.484 3.222 1.00 0.00 C ATOM 454 CG PHE A 77 63.275 -0.905 4.635 1.00 0.00 C ATOM 455 CD1 PHE A 77 62.243 -1.093 5.540 1.00 0.00 C ATOM 456 CD2 PHE A 77 64.579 -1.111 5.059 1.00 0.00 C ATOM 457 CE1 PHE A 77 62.504 -1.480 6.840 1.00 0.00 C ATOM 458 CE2 PHE A 77 64.846 -1.498 6.358 1.00 0.00 C ATOM 459 CZ PHE A 77 63.808 -1.683 7.250 1.00 0.00 C ATOM 0 H PHE A 77 60.831 0.382 2.406 1.00 0.00 H new ATOM 0 HA PHE A 77 62.781 1.475 4.059 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.130 -1.043 2.852 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.838 -0.751 2.593 1.00 0.00 H new ATOM 0 HD1 PHE A 77 61.222 -0.935 5.225 1.00 0.00 H new ATOM 0 HD2 PHE A 77 65.395 -0.967 4.366 1.00 0.00 H new ATOM 0 HE1 PHE A 77 61.690 -1.624 7.535 1.00 0.00 H new ATOM 0 HE2 PHE A 77 65.866 -1.656 6.676 1.00 0.00 H new ATOM 0 HZ PHE A 77 64.015 -1.986 8.266 1.00 0.00 H new ATOM 469 N CYS A 78 63.417 1.689 0.860 1.00 0.00 N ATOM 470 CA CYS A 78 64.311 2.290 -0.115 1.00 0.00 C ATOM 471 C CYS A 78 64.405 3.782 0.124 1.00 0.00 C ATOM 472 O CYS A 78 65.497 4.345 0.192 1.00 0.00 O ATOM 473 CB CYS A 78 63.841 2.001 -1.542 1.00 0.00 C ATOM 474 SG CYS A 78 63.639 0.242 -1.911 1.00 0.00 S ATOM 0 H CYS A 78 62.552 1.313 0.471 1.00 0.00 H new ATOM 0 HA CYS A 78 65.301 1.849 0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.891 2.508 -1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 78 64.558 2.428 -2.243 1.00 0.00 H new ATOM 0 HG CYS A 78 62.932 -0.319 -0.975 1.00 0.00 H new ATOM 480 N HIS A 79 63.254 4.417 0.297 1.00 0.00 N ATOM 481 CA HIS A 79 63.224 5.841 0.582 1.00 0.00 C ATOM 482 C HIS A 79 63.931 6.101 1.907 1.00 0.00 C ATOM 483 O HIS A 79 64.326 7.229 2.205 1.00 0.00 O ATOM 484 CB HIS A 79 61.786 6.352 0.653 1.00 0.00 C ATOM 485 CG HIS A 79 61.070 6.329 -0.658 1.00 0.00 C ATOM 486 ND1 HIS A 79 61.234 7.277 -1.643 1.00 0.00 N ATOM 487 CD2 HIS A 79 60.154 5.452 -1.134 1.00 0.00 C ATOM 488 CE1 HIS A 79 60.425 6.955 -2.663 1.00 0.00 C ATOM 489 NE2 HIS A 79 59.748 5.853 -2.402 1.00 0.00 N ATOM 0 H HIS A 79 62.338 3.972 0.245 1.00 0.00 H new ATOM 0 HA HIS A 79 63.734 6.372 -0.222 1.00 0.00 H new ATOM 0 HB2 HIS A 79 61.231 5.747 1.370 1.00 0.00 H new ATOM 0 HB3 HIS A 79 61.792 7.373 1.035 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.795 4.578 -0.611 1.00 0.00 H new ATOM 0 HE1 HIS A 79 60.339 7.523 -3.578 1.00 0.00 H new ATOM 0 HE2 HIS A 79 59.068 5.391 -3.005 1.00 0.00 H new ATOM 497 N SER A 80 64.091 5.037 2.700 1.00 0.00 N ATOM 498 CA SER A 80 64.755 5.141 3.993 1.00 0.00 C ATOM 499 C SER A 80 66.268 5.235 3.829 1.00 0.00 C ATOM 500 O SER A 80 66.979 5.625 4.754 1.00 0.00 O ATOM 501 CB SER A 80 64.399 3.942 4.873 1.00 0.00 C ATOM 502 OG SER A 80 63.033 3.595 4.735 1.00 0.00 O ATOM 0 H SER A 80 63.769 4.098 2.466 1.00 0.00 H new ATOM 0 HA SER A 80 64.406 6.054 4.475 1.00 0.00 H new ATOM 0 HB2 SER A 80 65.023 3.090 4.602 1.00 0.00 H new ATOM 0 HB3 SER A 80 64.614 4.176 5.916 1.00 0.00 H new ATOM 0 HG SER A 80 62.794 3.578 3.785 1.00 0.00 H new ATOM 508 N LEU A 81 66.755 4.869 2.648 1.00 0.00 N ATOM 509 CA LEU A 81 68.183 4.908 2.370 1.00 0.00 C ATOM 510 C LEU A 81 68.662 6.333 2.119 1.00 0.00 C ATOM 511 O LEU A 81 67.858 7.259 2.011 1.00 0.00 O ATOM 512 CB LEU A 81 68.501 4.025 1.171 1.00 0.00 C ATOM 513 CG LEU A 81 68.017 2.591 1.320 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.683 1.992 -0.037 1.00 0.00 C ATOM 515 CD2 LEU A 81 69.061 1.747 2.037 1.00 0.00 C ATOM 0 H LEU A 81 66.181 4.543 1.870 1.00 0.00 H new ATOM 0 HA LEU A 81 68.710 4.530 3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 81 68.048 4.461 0.280 1.00 0.00 H new ATOM 0 HB3 LEU A 81 69.579 4.020 1.011 1.00 0.00 H new ATOM 0 HG LEU A 81 67.108 2.597 1.922 1.00 0.00 H new ATOM 0 HD11 LEU A 81 67.339 0.966 0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.898 2.581 -0.511 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.573 1.999 -0.667 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.697 0.724 2.135 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.988 1.750 1.463 1.00 0.00 H new ATOM 0 HD23 LEU A 81 69.247 2.162 3.028 1.00 0.00 H new