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 85:sc= -1.28! USER MOD Set 1.2: A 60 CYS SG : rot 180:sc= -1.46 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -2.45 K(o=-12,f=-16) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -7.06! C(o=-12!,f=-18!) USER MOD Single : A 54 CYS SG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 62 LYS NZ :NH3+ 159:sc= -0.0419 (180deg=-0.37) USER MOD Single : A 67 THR OG1 : rot 68:sc= 0.377 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 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 42.985 -3.453 0.868 1.00 0.00 N ATOM 69 CA LEU A 53 43.200 -4.143 -0.400 1.00 0.00 C ATOM 70 C LEU A 53 44.476 -3.662 -1.089 1.00 0.00 C ATOM 71 O LEU A 53 44.763 -4.054 -2.219 1.00 0.00 O ATOM 72 CB LEU A 53 41.999 -3.930 -1.325 1.00 0.00 C ATOM 73 CG LEU A 53 41.934 -4.867 -2.532 1.00 0.00 C ATOM 74 CD1 LEU A 53 41.826 -6.315 -2.078 1.00 0.00 C ATOM 75 CD2 LEU A 53 40.762 -4.500 -3.428 1.00 0.00 C ATOM 0 HA LEU A 53 43.311 -5.206 -0.186 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.086 -4.050 -0.742 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.015 -2.901 -1.684 1.00 0.00 H new ATOM 0 HG LEU A 53 42.854 -4.755 -3.105 1.00 0.00 H new ATOM 0 HD11 LEU A 53 41.781 -6.967 -2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 53 42.697 -6.574 -1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.922 -6.443 -1.482 1.00 0.00 H new ATOM 0 HD21 LEU A 53 40.731 -5.177 -4.282 1.00 0.00 H new ATOM 0 HD22 LEU A 53 39.833 -4.584 -2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 53 40.881 -3.476 -3.781 1.00 0.00 H new ATOM 87 N CYS A 54 45.241 -2.811 -0.408 1.00 0.00 N ATOM 88 CA CYS A 54 46.480 -2.286 -0.969 1.00 0.00 C ATOM 89 C CYS A 54 47.282 -1.530 0.088 1.00 0.00 C ATOM 90 O CYS A 54 46.928 -1.527 1.267 1.00 0.00 O ATOM 91 CB CYS A 54 46.178 -1.366 -2.154 1.00 0.00 C ATOM 92 SG CYS A 54 45.252 0.124 -1.715 1.00 0.00 S ATOM 0 H CYS A 54 45.024 -2.473 0.529 1.00 0.00 H new ATOM 0 HA CYS A 54 47.078 -3.129 -1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 54 47.118 -1.072 -2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 54 45.613 -1.925 -2.900 1.00 0.00 H new ATOM 0 HG CYS A 54 45.048 0.838 -2.782 1.00 0.00 H new ATOM 98 N PHE A 55 48.363 -0.891 -0.347 1.00 0.00 N ATOM 99 CA PHE A 55 49.220 -0.130 0.553 1.00 0.00 C ATOM 100 C PHE A 55 49.867 1.041 -0.179 1.00 0.00 C ATOM 101 O PHE A 55 50.638 0.850 -1.118 1.00 0.00 O ATOM 102 CB PHE A 55 50.302 -1.034 1.147 1.00 0.00 C ATOM 103 CG PHE A 55 49.851 -1.798 2.359 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.317 -1.136 3.453 1.00 0.00 C ATOM 105 CD2 PHE A 55 49.961 -3.178 2.404 1.00 0.00 C ATOM 106 CE1 PHE A 55 48.903 -1.836 4.570 1.00 0.00 C ATOM 107 CE2 PHE A 55 49.549 -3.884 3.518 1.00 0.00 C ATOM 108 CZ PHE A 55 49.019 -3.212 4.602 1.00 0.00 C ATOM 0 H PHE A 55 48.667 -0.886 -1.321 1.00 0.00 H new ATOM 0 HA PHE A 55 48.602 0.263 1.360 1.00 0.00 H new ATOM 0 HB2 PHE A 55 50.632 -1.740 0.385 1.00 0.00 H new ATOM 0 HB3 PHE A 55 51.166 -0.425 1.413 1.00 0.00 H new ATOM 0 HD1 PHE A 55 49.223 -0.060 3.432 1.00 0.00 H new ATOM 0 HD2 PHE A 55 50.374 -3.708 1.559 1.00 0.00 H new ATOM 0 HE1 PHE A 55 48.489 -1.308 5.417 1.00 0.00 H new ATOM 0 HE2 PHE A 55 49.641 -4.960 3.541 1.00 0.00 H new ATOM 0 HZ PHE A 55 48.696 -3.762 5.474 1.00 0.00 H new ATOM 118 N ASN A 56 49.543 2.254 0.254 1.00 0.00 N ATOM 119 CA ASN A 56 50.089 3.458 -0.363 1.00 0.00 C ATOM 120 C ASN A 56 51.332 3.940 0.377 1.00 0.00 C ATOM 121 O ASN A 56 51.350 4.005 1.606 1.00 0.00 O ATOM 122 CB ASN A 56 49.034 4.566 -0.386 1.00 0.00 C ATOM 123 CG ASN A 56 47.733 4.113 -1.017 1.00 0.00 C ATOM 124 OD1 ASN A 56 46.913 3.457 -0.376 1.00 0.00 O ATOM 125 ND2 ASN A 56 47.539 4.460 -2.284 1.00 0.00 N ATOM 0 H ASN A 56 48.905 2.430 1.030 1.00 0.00 H new ATOM 0 HA ASN A 56 50.374 3.212 -1.386 1.00 0.00 H new ATOM 0 HB2 ASN A 56 48.842 4.903 0.633 1.00 0.00 H new ATOM 0 HB3 ASN A 56 49.423 5.423 -0.937 1.00 0.00 H new ATOM 0 HD21 ASN A 56 46.683 4.182 -2.764 1.00 0.00 H new ATOM 0 HD22 ASN A 56 48.246 5.005 -2.778 1.00 0.00 H new ATOM 132 N CYS A 57 52.369 4.281 -0.381 1.00 0.00 N ATOM 133 CA CYS A 57 53.617 4.764 0.199 1.00 0.00 C ATOM 134 C CYS A 57 53.444 6.198 0.707 1.00 0.00 C ATOM 135 O CYS A 57 53.084 7.093 -0.058 1.00 0.00 O ATOM 136 CB CYS A 57 54.741 4.689 -0.841 1.00 0.00 C ATOM 137 SG CYS A 57 56.300 5.485 -0.333 1.00 0.00 S ATOM 0 H CYS A 57 52.370 4.232 -1.400 1.00 0.00 H new ATOM 0 HA CYS A 57 53.885 4.131 1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.940 3.641 -1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 57 54.395 5.154 -1.764 1.00 0.00 H new ATOM 0 HG CYS A 57 57.006 4.649 0.369 1.00 0.00 H new ATOM 142 N PRO A 58 53.679 6.433 2.013 1.00 0.00 N ATOM 143 CA PRO A 58 53.528 7.759 2.622 1.00 0.00 C ATOM 144 C PRO A 58 54.720 8.684 2.376 1.00 0.00 C ATOM 145 O PRO A 58 54.865 9.705 3.049 1.00 0.00 O ATOM 146 CB PRO A 58 53.410 7.436 4.108 1.00 0.00 C ATOM 147 CG PRO A 58 54.230 6.206 4.286 1.00 0.00 C ATOM 148 CD PRO A 58 54.092 5.420 3.007 1.00 0.00 C ATOM 0 HA PRO A 58 52.679 8.298 2.202 1.00 0.00 H new ATOM 0 HB2 PRO A 58 53.783 8.255 4.723 1.00 0.00 H new ATOM 0 HB3 PRO A 58 52.373 7.267 4.397 1.00 0.00 H new ATOM 0 HG2 PRO A 58 55.273 6.458 4.478 1.00 0.00 H new ATOM 0 HG3 PRO A 58 53.880 5.625 5.140 1.00 0.00 H new ATOM 0 HD2 PRO A 58 55.032 4.944 2.727 1.00 0.00 H new ATOM 0 HD3 PRO A 58 53.350 4.628 3.103 1.00 0.00 H new ATOM 156 N ILE A 59 55.569 8.333 1.416 1.00 0.00 N ATOM 157 CA ILE A 59 56.735 9.148 1.103 1.00 0.00 C ATOM 158 C ILE A 59 56.627 9.753 -0.294 1.00 0.00 C ATOM 159 O ILE A 59 56.750 10.967 -0.459 1.00 0.00 O ATOM 160 CB ILE A 59 58.040 8.335 1.210 1.00 0.00 C ATOM 161 CG1 ILE A 59 58.132 7.657 2.580 1.00 0.00 C ATOM 162 CG2 ILE A 59 59.244 9.235 0.976 1.00 0.00 C ATOM 163 CD1 ILE A 59 58.172 6.146 2.509 1.00 0.00 C ATOM 0 H ILE A 59 55.472 7.494 0.844 1.00 0.00 H new ATOM 0 HA ILE A 59 56.764 9.952 1.838 1.00 0.00 H new ATOM 0 HB ILE A 59 58.035 7.561 0.442 1.00 0.00 H new ATOM 0 HG12 ILE A 59 59.027 8.012 3.092 1.00 0.00 H new ATOM 0 HG13 ILE A 59 57.277 7.961 3.184 1.00 0.00 H new ATOM 0 HG21 ILE A 59 60.158 8.647 1.055 1.00 0.00 H new ATOM 0 HG22 ILE A 59 59.181 9.676 -0.019 1.00 0.00 H new ATOM 0 HG23 ILE A 59 59.257 10.028 1.724 1.00 0.00 H new ATOM 0 HD11 ILE A 59 58.237 5.736 3.517 1.00 0.00 H new ATOM 0 HD12 ILE A 59 57.266 5.780 2.026 1.00 0.00 H new ATOM 0 HD13 ILE A 59 59.042 5.832 1.933 1.00 0.00 H new ATOM 175 N CYS A 60 56.391 8.913 -1.301 1.00 0.00 N ATOM 176 CA CYS A 60 56.266 9.403 -2.673 1.00 0.00 C ATOM 177 C CYS A 60 54.850 9.197 -3.221 1.00 0.00 C ATOM 178 O CYS A 60 54.559 9.578 -4.356 1.00 0.00 O ATOM 179 CB CYS A 60 57.294 8.728 -3.583 1.00 0.00 C ATOM 180 SG CYS A 60 56.905 7.003 -4.008 1.00 0.00 S ATOM 0 H CYS A 60 56.284 7.904 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 60 56.462 10.475 -2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 60 57.381 9.305 -4.503 1.00 0.00 H new ATOM 0 HB3 CYS A 60 58.268 8.758 -3.095 1.00 0.00 H new ATOM 0 HG CYS A 60 57.835 6.526 -4.781 1.00 0.00 H new ATOM 185 N ASP A 61 53.974 8.602 -2.408 1.00 0.00 N ATOM 186 CA ASP A 61 52.583 8.353 -2.800 1.00 0.00 C ATOM 187 C ASP A 61 52.450 7.082 -3.635 1.00 0.00 C ATOM 188 O ASP A 61 51.439 6.877 -4.308 1.00 0.00 O ATOM 189 CB ASP A 61 52.011 9.547 -3.572 1.00 0.00 C ATOM 190 CG ASP A 61 50.587 9.870 -3.162 1.00 0.00 C ATOM 191 OD1 ASP A 61 49.919 8.985 -2.587 1.00 0.00 O ATOM 192 OD2 ASP A 61 50.140 11.008 -3.418 1.00 0.00 O ATOM 0 H ASP A 61 54.205 8.281 -1.468 1.00 0.00 H new ATOM 0 HA ASP A 61 52.011 8.217 -1.882 1.00 0.00 H new ATOM 0 HB2 ASP A 61 52.642 10.420 -3.405 1.00 0.00 H new ATOM 0 HB3 ASP A 61 52.039 9.333 -4.640 1.00 0.00 H new ATOM 197 N LYS A 62 53.464 6.225 -3.585 1.00 0.00 N ATOM 198 CA LYS A 62 53.439 4.973 -4.335 1.00 0.00 C ATOM 199 C LYS A 62 52.248 4.115 -3.918 1.00 0.00 C ATOM 200 O LYS A 62 51.557 4.424 -2.947 1.00 0.00 O ATOM 201 CB LYS A 62 54.737 4.190 -4.123 1.00 0.00 C ATOM 202 CG LYS A 62 55.277 3.551 -5.393 1.00 0.00 C ATOM 203 CD LYS A 62 55.858 4.591 -6.338 1.00 0.00 C ATOM 204 CE LYS A 62 55.932 4.067 -7.763 1.00 0.00 C ATOM 205 NZ LYS A 62 54.579 3.876 -8.356 1.00 0.00 N ATOM 0 H LYS A 62 54.311 6.373 -3.036 1.00 0.00 H new ATOM 0 HA LYS A 62 53.342 5.220 -5.392 1.00 0.00 H new ATOM 0 HB2 LYS A 62 55.493 4.860 -3.714 1.00 0.00 H new ATOM 0 HB3 LYS A 62 54.565 3.412 -3.380 1.00 0.00 H new ATOM 0 HG2 LYS A 62 56.046 2.822 -5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 62 54.477 3.007 -5.896 1.00 0.00 H new ATOM 0 HD2 LYS A 62 55.245 5.492 -6.311 1.00 0.00 H new ATOM 0 HD3 LYS A 62 56.855 4.874 -6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 62 56.502 4.764 -8.377 1.00 0.00 H new ATOM 0 HE3 LYS A 62 56.470 3.119 -7.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 54.653 3.868 -9.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 54.182 2.972 -8.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 53.957 4.654 -8.059 1.00 0.00 H new ATOM 219 N ILE A 63 52.017 3.032 -4.654 1.00 0.00 N ATOM 220 CA ILE A 63 50.913 2.126 -4.357 1.00 0.00 C ATOM 221 C ILE A 63 51.328 0.673 -4.563 1.00 0.00 C ATOM 222 O ILE A 63 52.128 0.362 -5.445 1.00 0.00 O ATOM 223 CB ILE A 63 49.683 2.426 -5.235 1.00 0.00 C ATOM 224 CG1 ILE A 63 49.336 3.915 -5.174 1.00 0.00 C ATOM 225 CG2 ILE A 63 48.497 1.581 -4.793 1.00 0.00 C ATOM 226 CD1 ILE A 63 49.819 4.696 -6.377 1.00 0.00 C ATOM 0 H ILE A 63 52.580 2.761 -5.460 1.00 0.00 H new ATOM 0 HA ILE A 63 50.648 2.284 -3.312 1.00 0.00 H new ATOM 0 HB ILE A 63 49.921 2.170 -6.267 1.00 0.00 H new ATOM 0 HG12 ILE A 63 48.255 4.025 -5.089 1.00 0.00 H new ATOM 0 HG13 ILE A 63 49.772 4.345 -4.272 1.00 0.00 H new ATOM 0 HG21 ILE A 63 47.636 1.805 -5.423 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.749 0.524 -4.884 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.255 1.808 -3.755 1.00 0.00 H new ATOM 0 HD11 ILE A 63 49.539 5.744 -6.267 1.00 0.00 H new ATOM 0 HD12 ILE A 63 50.904 4.616 -6.451 1.00 0.00 H new ATOM 0 HD13 ILE A 63 49.363 4.291 -7.281 1.00 0.00 H new ATOM 238 N PHE A 64 50.777 -0.215 -3.741 1.00 0.00 N ATOM 239 CA PHE A 64 51.086 -1.638 -3.829 1.00 0.00 C ATOM 240 C PHE A 64 49.890 -2.478 -3.387 1.00 0.00 C ATOM 241 O PHE A 64 49.267 -2.188 -2.368 1.00 0.00 O ATOM 242 CB PHE A 64 52.295 -1.974 -2.955 1.00 0.00 C ATOM 243 CG PHE A 64 53.571 -1.319 -3.400 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.882 -0.032 -2.992 1.00 0.00 C ATOM 245 CD2 PHE A 64 54.462 -1.993 -4.219 1.00 0.00 C ATOM 246 CE1 PHE A 64 55.059 0.570 -3.393 1.00 0.00 C ATOM 247 CE2 PHE A 64 55.639 -1.396 -4.625 1.00 0.00 C ATOM 248 CZ PHE A 64 55.938 -0.112 -4.210 1.00 0.00 C ATOM 0 H PHE A 64 50.113 0.027 -3.005 1.00 0.00 H new ATOM 0 HA PHE A 64 51.317 -1.870 -4.869 1.00 0.00 H new ATOM 0 HB2 PHE A 64 52.083 -1.674 -1.929 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.436 -3.055 -2.948 1.00 0.00 H new ATOM 0 HD1 PHE A 64 53.197 0.506 -2.354 1.00 0.00 H new ATOM 0 HD2 PHE A 64 54.233 -2.997 -4.544 1.00 0.00 H new ATOM 0 HE1 PHE A 64 55.291 1.573 -3.068 1.00 0.00 H new ATOM 0 HE2 PHE A 64 56.324 -1.931 -5.265 1.00 0.00 H new ATOM 0 HZ PHE A 64 56.858 0.357 -4.525 1.00 0.00 H new ATOM 258 N PRO A 65 49.553 -3.542 -4.138 1.00 0.00 N ATOM 259 CA PRO A 65 48.428 -4.412 -3.793 1.00 0.00 C ATOM 260 C PRO A 65 48.567 -4.986 -2.389 1.00 0.00 C ATOM 261 O PRO A 65 49.659 -5.007 -1.823 1.00 0.00 O ATOM 262 CB PRO A 65 48.498 -5.535 -4.832 1.00 0.00 C ATOM 263 CG PRO A 65 49.277 -4.968 -5.967 1.00 0.00 C ATOM 264 CD PRO A 65 50.239 -3.981 -5.366 1.00 0.00 C ATOM 0 HA PRO A 65 47.481 -3.873 -3.801 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.985 -6.420 -4.423 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.501 -5.839 -5.151 1.00 0.00 H new ATOM 0 HG2 PRO A 65 49.810 -5.753 -6.504 1.00 0.00 H new ATOM 0 HG3 PRO A 65 48.618 -4.481 -6.686 1.00 0.00 H new ATOM 0 HD2 PRO A 65 51.202 -4.441 -5.146 1.00 0.00 H new ATOM 0 HD3 PRO A 65 50.431 -3.146 -6.040 1.00 0.00 H new ATOM 272 N ALA A 66 47.457 -5.453 -1.831 1.00 0.00 N ATOM 273 CA ALA A 66 47.464 -6.029 -0.493 1.00 0.00 C ATOM 274 C ALA A 66 48.444 -7.195 -0.408 1.00 0.00 C ATOM 275 O ALA A 66 49.045 -7.440 0.638 1.00 0.00 O ATOM 276 CB ALA A 66 46.064 -6.482 -0.106 1.00 0.00 C ATOM 0 H ALA A 66 46.543 -5.444 -2.283 1.00 0.00 H new ATOM 0 HA ALA A 66 47.790 -5.261 0.208 1.00 0.00 H new ATOM 0 HB1 ALA A 66 46.084 -6.910 0.896 1.00 0.00 H new ATOM 0 HB2 ALA A 66 45.388 -5.627 -0.122 1.00 0.00 H new ATOM 0 HB3 ALA A 66 45.716 -7.233 -0.815 1.00 0.00 H new ATOM 282 N THR A 67 48.605 -7.906 -1.521 1.00 0.00 N ATOM 283 CA THR A 67 49.518 -9.043 -1.580 1.00 0.00 C ATOM 284 C THR A 67 50.965 -8.581 -1.734 1.00 0.00 C ATOM 285 O THR A 67 51.894 -9.383 -1.634 1.00 0.00 O ATOM 286 CB THR A 67 49.140 -9.970 -2.738 1.00 0.00 C ATOM 287 OG1 THR A 67 48.458 -9.255 -3.754 1.00 0.00 O ATOM 288 CG2 THR A 67 48.260 -11.127 -2.314 1.00 0.00 C ATOM 0 H THR A 67 48.115 -7.714 -2.395 1.00 0.00 H new ATOM 0 HA THR A 67 49.432 -9.590 -0.641 1.00 0.00 H new ATOM 0 HB THR A 67 50.084 -10.370 -3.108 1.00 0.00 H new ATOM 0 HG1 THR A 67 49.077 -8.631 -4.187 1.00 0.00 H new ATOM 0 HG21 THR A 67 48.029 -11.745 -3.181 1.00 0.00 H new ATOM 0 HG22 THR A 67 48.782 -11.728 -1.569 1.00 0.00 H new ATOM 0 HG23 THR A 67 47.335 -10.742 -1.886 1.00 0.00 H new ATOM 296 N GLU A 68 51.152 -7.288 -1.986 1.00 0.00 N ATOM 297 CA GLU A 68 52.484 -6.732 -2.163 1.00 0.00 C ATOM 298 C GLU A 68 53.004 -6.114 -0.870 1.00 0.00 C ATOM 299 O GLU A 68 53.816 -5.188 -0.898 1.00 0.00 O ATOM 300 CB GLU A 68 52.475 -5.683 -3.277 1.00 0.00 C ATOM 301 CG GLU A 68 52.850 -6.240 -4.640 1.00 0.00 C ATOM 302 CD GLU A 68 51.716 -7.012 -5.287 1.00 0.00 C ATOM 303 OE1 GLU A 68 50.891 -7.587 -4.547 1.00 0.00 O ATOM 304 OE2 GLU A 68 51.654 -7.042 -6.535 1.00 0.00 O ATOM 0 H GLU A 68 50.396 -6.609 -2.072 1.00 0.00 H new ATOM 0 HA GLU A 68 53.152 -7.547 -2.441 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.482 -5.237 -3.337 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.169 -4.883 -3.017 1.00 0.00 H new ATOM 0 HG2 GLU A 68 53.146 -5.420 -5.294 1.00 0.00 H new ATOM 0 HG3 GLU A 68 53.716 -6.893 -4.536 1.00 0.00 H new ATOM 311 N LYS A 69 52.538 -6.630 0.263 1.00 0.00 N ATOM 312 CA LYS A 69 52.966 -6.125 1.562 1.00 0.00 C ATOM 313 C LYS A 69 54.482 -6.222 1.703 1.00 0.00 C ATOM 314 O LYS A 69 55.111 -5.396 2.365 1.00 0.00 O ATOM 315 CB LYS A 69 52.286 -6.908 2.687 1.00 0.00 C ATOM 316 CG LYS A 69 52.593 -8.397 2.663 1.00 0.00 C ATOM 317 CD LYS A 69 53.589 -8.782 3.749 1.00 0.00 C ATOM 318 CE LYS A 69 52.986 -9.768 4.737 1.00 0.00 C ATOM 319 NZ LYS A 69 52.101 -9.092 5.726 1.00 0.00 N ATOM 0 H LYS A 69 51.866 -7.396 0.308 1.00 0.00 H new ATOM 0 HA LYS A 69 52.675 -5.077 1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 69 52.600 -6.496 3.646 1.00 0.00 H new ATOM 0 HB3 LYS A 69 51.208 -6.767 2.617 1.00 0.00 H new ATOM 0 HG2 LYS A 69 51.670 -8.961 2.798 1.00 0.00 H new ATOM 0 HG3 LYS A 69 52.994 -8.671 1.687 1.00 0.00 H new ATOM 0 HD2 LYS A 69 54.476 -9.221 3.291 1.00 0.00 H new ATOM 0 HD3 LYS A 69 53.914 -7.887 4.280 1.00 0.00 H new ATOM 0 HE2 LYS A 69 52.415 -10.522 4.195 1.00 0.00 H new ATOM 0 HE3 LYS A 69 53.785 -10.290 5.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 51.710 -9.798 6.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 52.651 -8.390 6.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 51.323 -8.615 5.227 1.00 0.00 H new ATOM 333 N GLN A 70 55.062 -7.237 1.070 1.00 0.00 N ATOM 334 CA GLN A 70 56.505 -7.443 1.118 1.00 0.00 C ATOM 335 C GLN A 70 57.232 -6.331 0.375 1.00 0.00 C ATOM 336 O GLN A 70 58.123 -5.681 0.920 1.00 0.00 O ATOM 337 CB GLN A 70 56.869 -8.801 0.514 1.00 0.00 C ATOM 338 CG GLN A 70 56.795 -9.949 1.509 1.00 0.00 C ATOM 339 CD GLN A 70 58.130 -10.641 1.705 1.00 0.00 C ATOM 340 OE1 GLN A 70 58.423 -11.644 1.055 1.00 0.00 O ATOM 341 NE2 GLN A 70 58.948 -10.106 2.604 1.00 0.00 N ATOM 0 H GLN A 70 54.555 -7.929 0.518 1.00 0.00 H new ATOM 0 HA GLN A 70 56.817 -7.425 2.162 1.00 0.00 H new ATOM 0 HB2 GLN A 70 56.199 -9.010 -0.320 1.00 0.00 H new ATOM 0 HB3 GLN A 70 57.878 -8.749 0.106 1.00 0.00 H new ATOM 0 HG2 GLN A 70 56.442 -9.571 2.468 1.00 0.00 H new ATOM 0 HG3 GLN A 70 56.060 -10.677 1.164 1.00 0.00 H new ATOM 0 HE21 GLN A 70 58.664 -9.273 3.120 1.00 0.00 H new ATOM 0 HE22 GLN A 70 59.860 -10.528 2.778 1.00 0.00 H new ATOM 350 N ILE A 71 56.839 -6.117 -0.874 1.00 0.00 N ATOM 351 CA ILE A 71 57.443 -5.080 -1.698 1.00 0.00 C ATOM 352 C ILE A 71 57.130 -3.695 -1.142 1.00 0.00 C ATOM 353 O ILE A 71 57.928 -2.768 -1.272 1.00 0.00 O ATOM 354 CB ILE A 71 56.955 -5.163 -3.159 1.00 0.00 C ATOM 355 CG1 ILE A 71 57.167 -6.575 -3.708 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.679 -4.139 -4.021 1.00 0.00 C ATOM 357 CD1 ILE A 71 55.942 -7.458 -3.599 1.00 0.00 C ATOM 0 H ILE A 71 56.103 -6.649 -1.339 1.00 0.00 H new ATOM 0 HA ILE A 71 58.521 -5.243 -1.679 1.00 0.00 H new ATOM 0 HB ILE A 71 55.889 -4.938 -3.184 1.00 0.00 H new ATOM 0 HG12 ILE A 71 57.464 -6.508 -4.755 1.00 0.00 H new ATOM 0 HG13 ILE A 71 57.992 -7.044 -3.172 1.00 0.00 H new ATOM 0 HG21 ILE A 71 57.323 -4.211 -5.049 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.483 -3.137 -3.638 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.751 -4.334 -3.994 1.00 0.00 H new ATOM 0 HD11 ILE A 71 56.166 -8.443 -4.008 1.00 0.00 H new ATOM 0 HD12 ILE A 71 55.656 -7.556 -2.552 1.00 0.00 H new ATOM 0 HD13 ILE A 71 55.121 -7.011 -4.159 1.00 0.00 H new ATOM 369 N PHE A 72 55.963 -3.564 -0.520 1.00 0.00 N ATOM 370 CA PHE A 72 55.545 -2.294 0.060 1.00 0.00 C ATOM 371 C PHE A 72 56.461 -1.905 1.216 1.00 0.00 C ATOM 372 O PHE A 72 56.811 -0.735 1.380 1.00 0.00 O ATOM 373 CB PHE A 72 54.095 -2.381 0.545 1.00 0.00 C ATOM 374 CG PHE A 72 53.617 -1.136 1.239 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.523 0.062 0.550 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.265 -1.166 2.578 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.086 1.209 1.186 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.828 -0.022 3.221 1.00 0.00 C ATOM 379 CZ PHE A 72 52.738 1.167 2.522 1.00 0.00 C ATOM 0 H PHE A 72 55.290 -4.322 -0.405 1.00 0.00 H new ATOM 0 HA PHE A 72 55.613 -1.527 -0.711 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.447 -2.583 -0.308 1.00 0.00 H new ATOM 0 HB3 PHE A 72 53.999 -3.226 1.226 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.794 0.100 -0.495 1.00 0.00 H new ATOM 0 HD2 PHE A 72 53.333 -2.094 3.127 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.017 2.137 0.639 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.558 -0.058 4.266 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.396 2.062 3.020 1.00 0.00 H new ATOM 389 N GLU A 73 56.854 -2.896 2.008 1.00 0.00 N ATOM 390 CA GLU A 73 57.736 -2.661 3.140 1.00 0.00 C ATOM 391 C GLU A 73 59.138 -2.354 2.645 1.00 0.00 C ATOM 392 O GLU A 73 59.857 -1.549 3.234 1.00 0.00 O ATOM 393 CB GLU A 73 57.760 -3.880 4.063 1.00 0.00 C ATOM 394 CG GLU A 73 56.701 -3.840 5.154 1.00 0.00 C ATOM 395 CD GLU A 73 57.258 -4.185 6.521 1.00 0.00 C ATOM 396 OE1 GLU A 73 57.326 -5.388 6.848 1.00 0.00 O ATOM 397 OE2 GLU A 73 57.626 -3.251 7.265 1.00 0.00 O ATOM 0 H GLU A 73 56.575 -3.869 1.885 1.00 0.00 H new ATOM 0 HA GLU A 73 57.361 -1.808 3.705 1.00 0.00 H new ATOM 0 HB2 GLU A 73 57.620 -4.781 3.465 1.00 0.00 H new ATOM 0 HB3 GLU A 73 58.744 -3.955 4.526 1.00 0.00 H new ATOM 0 HG2 GLU A 73 56.257 -2.845 5.187 1.00 0.00 H new ATOM 0 HG3 GLU A 73 55.902 -4.538 4.905 1.00 0.00 H new ATOM 404 N ASP A 74 59.514 -2.998 1.546 1.00 0.00 N ATOM 405 CA ASP A 74 60.824 -2.793 0.957 1.00 0.00 C ATOM 406 C ASP A 74 60.916 -1.406 0.331 1.00 0.00 C ATOM 407 O ASP A 74 61.891 -0.679 0.529 1.00 0.00 O ATOM 408 CB ASP A 74 61.113 -3.866 -0.094 1.00 0.00 C ATOM 409 CG ASP A 74 62.539 -4.377 -0.020 1.00 0.00 C ATOM 410 OD1 ASP A 74 62.957 -4.815 1.072 1.00 0.00 O ATOM 411 OD2 ASP A 74 63.236 -4.340 -1.056 1.00 0.00 O ATOM 0 H ASP A 74 58.927 -3.666 1.047 1.00 0.00 H new ATOM 0 HA ASP A 74 61.571 -2.870 1.747 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.424 -4.699 0.042 1.00 0.00 H new ATOM 0 HB3 ASP A 74 60.927 -3.457 -1.087 1.00 0.00 H new ATOM 416 N HIS A 75 59.881 -1.043 -0.420 1.00 0.00 N ATOM 417 CA HIS A 75 59.830 0.256 -1.073 1.00 0.00 C ATOM 418 C HIS A 75 60.024 1.373 -0.055 1.00 0.00 C ATOM 419 O HIS A 75 60.921 2.205 -0.191 1.00 0.00 O ATOM 420 CB HIS A 75 58.497 0.427 -1.801 1.00 0.00 C ATOM 421 CG HIS A 75 58.322 1.781 -2.405 1.00 0.00 C ATOM 422 ND1 HIS A 75 58.356 2.033 -3.761 1.00 0.00 N ATOM 423 CD2 HIS A 75 58.108 2.980 -1.808 1.00 0.00 C ATOM 424 CE1 HIS A 75 58.168 3.346 -3.937 1.00 0.00 C ATOM 425 NE2 HIS A 75 58.012 3.958 -2.782 1.00 0.00 N ATOM 0 H HIS A 75 59.066 -1.633 -0.590 1.00 0.00 H new ATOM 0 HA HIS A 75 60.638 0.311 -1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 75 58.421 -0.326 -2.586 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.682 0.241 -1.101 1.00 0.00 H new ATOM 0 HD1 HIS A 75 58.499 1.342 -4.498 1.00 0.00 H new ATOM 0 HD2 HIS A 75 58.026 3.145 -0.744 1.00 0.00 H new ATOM 0 HE1 HIS A 75 58.147 3.838 -4.898 1.00 0.00 H new ATOM 433 N VAL A 76 59.191 1.368 0.977 1.00 0.00 N ATOM 434 CA VAL A 76 59.287 2.367 2.033 1.00 0.00 C ATOM 435 C VAL A 76 60.672 2.309 2.664 1.00 0.00 C ATOM 436 O VAL A 76 61.269 3.334 3.003 1.00 0.00 O ATOM 437 CB VAL A 76 58.216 2.142 3.120 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.358 3.165 4.240 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.822 2.195 2.513 1.00 0.00 C ATOM 0 H VAL A 76 58.444 0.686 1.105 1.00 0.00 H new ATOM 0 HA VAL A 76 59.119 3.348 1.588 1.00 0.00 H new ATOM 0 HB VAL A 76 58.366 1.151 3.549 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.592 2.987 4.995 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.344 3.072 4.695 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.239 4.169 3.833 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.079 2.034 3.294 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.662 3.171 2.055 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.726 1.418 1.755 1.00 0.00 H new ATOM 449 N PHE A 77 61.189 1.091 2.790 1.00 0.00 N ATOM 450 CA PHE A 77 62.514 0.880 3.350 1.00 0.00 C ATOM 451 C PHE A 77 63.536 1.686 2.567 1.00 0.00 C ATOM 452 O PHE A 77 64.529 2.159 3.121 1.00 0.00 O ATOM 453 CB PHE A 77 62.882 -0.604 3.324 1.00 0.00 C ATOM 454 CG PHE A 77 63.985 -0.965 4.278 1.00 0.00 C ATOM 455 CD1 PHE A 77 65.296 -0.606 4.010 1.00 0.00 C ATOM 456 CD2 PHE A 77 63.709 -1.663 5.443 1.00 0.00 C ATOM 457 CE1 PHE A 77 66.312 -0.937 4.887 1.00 0.00 C ATOM 458 CE2 PHE A 77 64.721 -1.996 6.324 1.00 0.00 C ATOM 459 CZ PHE A 77 66.024 -1.632 6.045 1.00 0.00 C ATOM 0 H PHE A 77 60.708 0.236 2.511 1.00 0.00 H new ATOM 0 HA PHE A 77 62.512 1.213 4.388 1.00 0.00 H new ATOM 0 HB2 PHE A 77 61.997 -1.194 3.564 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.183 -0.878 2.313 1.00 0.00 H new ATOM 0 HD1 PHE A 77 65.527 -0.062 3.106 1.00 0.00 H new ATOM 0 HD2 PHE A 77 62.692 -1.950 5.665 1.00 0.00 H new ATOM 0 HE1 PHE A 77 67.330 -0.652 4.667 1.00 0.00 H new ATOM 0 HE2 PHE A 77 64.493 -2.540 7.229 1.00 0.00 H new ATOM 0 HZ PHE A 77 66.816 -1.891 6.732 1.00 0.00 H new ATOM 469 N CYS A 78 63.277 1.852 1.272 1.00 0.00 N ATOM 470 CA CYS A 78 64.171 2.621 0.423 1.00 0.00 C ATOM 471 C CYS A 78 64.172 4.072 0.858 1.00 0.00 C ATOM 472 O CYS A 78 65.229 4.672 1.052 1.00 0.00 O ATOM 473 CB CYS A 78 63.769 2.495 -1.049 1.00 0.00 C ATOM 474 SG CYS A 78 65.093 1.898 -2.127 1.00 0.00 S ATOM 0 H CYS A 78 62.462 1.467 0.795 1.00 0.00 H new ATOM 0 HA CYS A 78 65.180 2.222 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.919 1.817 -1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 78 63.434 3.468 -1.408 1.00 0.00 H new ATOM 0 HG CYS A 78 64.657 1.823 -3.349 1.00 0.00 H new ATOM 480 N HIS A 79 62.983 4.621 1.056 1.00 0.00 N ATOM 481 CA HIS A 79 62.866 5.992 1.524 1.00 0.00 C ATOM 482 C HIS A 79 63.502 6.102 2.905 1.00 0.00 C ATOM 483 O HIS A 79 63.828 7.194 3.370 1.00 0.00 O ATOM 484 CB HIS A 79 61.401 6.422 1.595 1.00 0.00 C ATOM 485 CG HIS A 79 60.738 6.542 0.260 1.00 0.00 C ATOM 486 ND1 HIS A 79 60.912 7.607 -0.595 1.00 0.00 N ATOM 487 CD2 HIS A 79 59.869 5.705 -0.356 1.00 0.00 C ATOM 488 CE1 HIS A 79 60.156 7.390 -1.680 1.00 0.00 C ATOM 489 NE2 HIS A 79 59.505 6.247 -1.583 1.00 0.00 N ATOM 0 H HIS A 79 62.095 4.144 0.902 1.00 0.00 H new ATOM 0 HA HIS A 79 63.379 6.649 0.822 1.00 0.00 H new ATOM 0 HB2 HIS A 79 60.850 5.701 2.200 1.00 0.00 H new ATOM 0 HB3 HIS A 79 61.339 7.382 2.108 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.515 4.766 0.043 1.00 0.00 H new ATOM 0 HE1 HIS A 79 60.089 8.062 -2.523 1.00 0.00 H new ATOM 0 HE2 HIS A 79 58.866 5.844 -2.268 1.00 0.00 H new ATOM 497 N SER A 80 63.679 4.948 3.553 1.00 0.00 N ATOM 498 CA SER A 80 64.279 4.897 4.880 1.00 0.00 C ATOM 499 C SER A 80 65.792 5.078 4.809 1.00 0.00 C ATOM 500 O SER A 80 66.443 5.344 5.820 1.00 0.00 O ATOM 501 CB SER A 80 63.940 3.571 5.565 1.00 0.00 C ATOM 502 OG SER A 80 63.157 3.783 6.727 1.00 0.00 O ATOM 0 H SER A 80 63.414 4.038 3.176 1.00 0.00 H new ATOM 0 HA SER A 80 63.866 5.718 5.467 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.400 2.927 4.871 1.00 0.00 H new ATOM 0 HB3 SER A 80 64.860 3.051 5.832 1.00 0.00 H new ATOM 0 HG SER A 80 62.952 2.921 7.145 1.00 0.00 H new ATOM 508 N LEU A 81 66.349 4.926 3.613 1.00 0.00 N ATOM 509 CA LEU A 81 67.785 5.064 3.419 1.00 0.00 C ATOM 510 C LEU A 81 68.201 6.532 3.393 1.00 0.00 C ATOM 511 O LEU A 81 69.178 6.922 4.033 1.00 0.00 O ATOM 512 CB LEU A 81 68.204 4.373 2.129 1.00 0.00 C ATOM 513 CG LEU A 81 67.795 2.909 2.057 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.550 2.493 0.617 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.856 2.028 2.699 1.00 0.00 C ATOM 0 H LEU A 81 65.827 4.707 2.764 1.00 0.00 H new ATOM 0 HA LEU A 81 68.290 4.589 4.260 1.00 0.00 H new ATOM 0 HB2 LEU A 81 67.767 4.905 1.284 1.00 0.00 H new ATOM 0 HB3 LEU A 81 69.287 4.444 2.025 1.00 0.00 H new ATOM 0 HG LEU A 81 66.864 2.783 2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 81 67.259 1.443 0.586 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.753 3.103 0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.462 2.633 0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.547 0.984 2.639 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.803 2.157 2.174 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.979 2.310 3.745 1.00 0.00 H new