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= -1.27! USER MOD Set 1.2: A 60 CYS SG : rot 180:sc= -1.59! USER MOD Set 1.3: A 75 HIS : no HE2:sc= -1.9 K(o=-11,f=-15) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -6.59! C(o=-11!,f=-18!) USER MOD Single : A 54 CYS SG : rot 41:sc= -0.677 USER MOD Single : A 56 ASN : amide:sc= -5.45 K(o=-5.5,f=-6.4!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0743 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=-0.076) 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 43.302 -5.691 0.941 1.00 0.00 N ATOM 69 CA LEU A 53 43.818 -6.335 -0.262 1.00 0.00 C ATOM 70 C LEU A 53 44.757 -5.401 -1.018 1.00 0.00 C ATOM 71 O LEU A 53 44.819 -5.427 -2.247 1.00 0.00 O ATOM 72 CB LEU A 53 42.665 -6.766 -1.170 1.00 0.00 C ATOM 73 CG LEU A 53 42.874 -8.097 -1.895 1.00 0.00 C ATOM 74 CD1 LEU A 53 41.560 -8.856 -2.008 1.00 0.00 C ATOM 75 CD2 LEU A 53 43.475 -7.863 -3.273 1.00 0.00 C ATOM 0 HA LEU A 53 44.380 -7.218 0.041 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.757 -6.835 -0.571 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.498 -5.987 -1.914 1.00 0.00 H new ATOM 0 HG LEU A 53 43.570 -8.701 -1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 53 41.728 -9.800 -2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 53 41.168 -9.055 -1.011 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.841 -8.258 -2.568 1.00 0.00 H new ATOM 0 HD21 LEU A 53 43.617 -8.820 -3.775 1.00 0.00 H new ATOM 0 HD22 LEU A 53 42.802 -7.240 -3.862 1.00 0.00 H new ATOM 0 HD23 LEU A 53 44.437 -7.361 -3.170 1.00 0.00 H new ATOM 87 N CYS A 54 45.487 -4.576 -0.274 1.00 0.00 N ATOM 88 CA CYS A 54 46.423 -3.631 -0.873 1.00 0.00 C ATOM 89 C CYS A 54 47.379 -3.073 0.178 1.00 0.00 C ATOM 90 O CYS A 54 47.355 -3.488 1.337 1.00 0.00 O ATOM 91 CB CYS A 54 45.662 -2.485 -1.545 1.00 0.00 C ATOM 92 SG CYS A 54 45.327 -2.747 -3.301 1.00 0.00 S ATOM 0 H CYS A 54 45.448 -4.543 0.745 1.00 0.00 H new ATOM 0 HA CYS A 54 47.007 -4.162 -1.625 1.00 0.00 H new ATOM 0 HB2 CYS A 54 44.716 -2.338 -1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 54 46.236 -1.566 -1.429 1.00 0.00 H new ATOM 0 HG CYS A 54 44.969 -3.981 -3.495 1.00 0.00 H new ATOM 98 N PHE A 55 48.217 -2.128 -0.235 1.00 0.00 N ATOM 99 CA PHE A 55 49.179 -1.508 0.670 1.00 0.00 C ATOM 100 C PHE A 55 49.499 -0.086 0.221 1.00 0.00 C ATOM 101 O PHE A 55 49.959 0.131 -0.899 1.00 0.00 O ATOM 102 CB PHE A 55 50.461 -2.339 0.733 1.00 0.00 C ATOM 103 CG PHE A 55 50.384 -3.488 1.697 1.00 0.00 C ATOM 104 CD1 PHE A 55 50.119 -3.267 3.039 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.576 -4.790 1.261 1.00 0.00 C ATOM 106 CE1 PHE A 55 50.046 -4.323 3.928 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.505 -5.850 2.146 1.00 0.00 C ATOM 108 CZ PHE A 55 50.240 -5.615 3.481 1.00 0.00 C ATOM 0 H PHE A 55 48.250 -1.774 -1.191 1.00 0.00 H new ATOM 0 HA PHE A 55 48.736 -1.467 1.665 1.00 0.00 H new ATOM 0 HB2 PHE A 55 50.684 -2.724 -0.262 1.00 0.00 H new ATOM 0 HB3 PHE A 55 51.291 -1.692 1.017 1.00 0.00 H new ATOM 0 HD1 PHE A 55 49.968 -2.258 3.394 1.00 0.00 H new ATOM 0 HD2 PHE A 55 50.783 -4.978 0.218 1.00 0.00 H new ATOM 0 HE1 PHE A 55 49.837 -4.138 4.971 1.00 0.00 H new ATOM 0 HE2 PHE A 55 50.656 -6.860 1.794 1.00 0.00 H new ATOM 0 HZ PHE A 55 50.185 -6.441 4.175 1.00 0.00 H new ATOM 118 N ASN A 56 49.247 0.880 1.098 1.00 0.00 N ATOM 119 CA ASN A 56 49.502 2.281 0.784 1.00 0.00 C ATOM 120 C ASN A 56 50.705 2.815 1.557 1.00 0.00 C ATOM 121 O ASN A 56 50.830 2.595 2.761 1.00 0.00 O ATOM 122 CB ASN A 56 48.267 3.127 1.098 1.00 0.00 C ATOM 123 CG ASN A 56 46.997 2.535 0.516 1.00 0.00 C ATOM 124 OD1 ASN A 56 46.736 1.339 0.653 1.00 0.00 O ATOM 125 ND2 ASN A 56 46.200 3.371 -0.137 1.00 0.00 N ATOM 0 H ASN A 56 48.867 0.719 2.031 1.00 0.00 H new ATOM 0 HA ASN A 56 49.725 2.347 -0.281 1.00 0.00 H new ATOM 0 HB2 ASN A 56 48.159 3.220 2.179 1.00 0.00 H new ATOM 0 HB3 ASN A 56 48.409 4.133 0.704 1.00 0.00 H new ATOM 0 HD21 ASN A 56 45.332 3.030 -0.550 1.00 0.00 H new ATOM 0 HD22 ASN A 56 46.456 4.354 -0.226 1.00 0.00 H new ATOM 132 N CYS A 57 51.581 3.525 0.854 1.00 0.00 N ATOM 133 CA CYS A 57 52.771 4.104 1.468 1.00 0.00 C ATOM 134 C CYS A 57 52.405 5.370 2.245 1.00 0.00 C ATOM 135 O CYS A 57 51.972 6.360 1.657 1.00 0.00 O ATOM 136 CB CYS A 57 53.815 4.426 0.396 1.00 0.00 C ATOM 137 SG CYS A 57 55.308 5.258 1.030 1.00 0.00 S ATOM 0 H CYS A 57 51.489 3.714 -0.144 1.00 0.00 H new ATOM 0 HA CYS A 57 53.193 3.378 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.111 3.500 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 57 53.356 5.058 -0.364 1.00 0.00 H new ATOM 0 HG CYS A 57 56.135 5.471 0.050 1.00 0.00 H new ATOM 142 N PRO A 58 52.564 5.355 3.580 1.00 0.00 N ATOM 143 CA PRO A 58 52.234 6.508 4.425 1.00 0.00 C ATOM 144 C PRO A 58 53.240 7.652 4.301 1.00 0.00 C ATOM 145 O PRO A 58 53.060 8.708 4.908 1.00 0.00 O ATOM 146 CB PRO A 58 52.264 5.926 5.838 1.00 0.00 C ATOM 147 CG PRO A 58 53.220 4.788 5.756 1.00 0.00 C ATOM 148 CD PRO A 58 53.065 4.215 4.374 1.00 0.00 C ATOM 0 HA PRO A 58 51.279 6.950 4.142 1.00 0.00 H new ATOM 0 HB2 PRO A 58 52.593 6.668 6.565 1.00 0.00 H new ATOM 0 HB3 PRO A 58 51.275 5.591 6.150 1.00 0.00 H new ATOM 0 HG2 PRO A 58 54.243 5.125 5.926 1.00 0.00 H new ATOM 0 HG3 PRO A 58 53.000 4.038 6.516 1.00 0.00 H new ATOM 0 HD2 PRO A 58 54.013 3.842 3.986 1.00 0.00 H new ATOM 0 HD3 PRO A 58 52.365 3.380 4.362 1.00 0.00 H new ATOM 156 N ILE A 59 54.301 7.444 3.526 1.00 0.00 N ATOM 157 CA ILE A 59 55.319 8.473 3.352 1.00 0.00 C ATOM 158 C ILE A 59 55.025 9.363 2.146 1.00 0.00 C ATOM 159 O ILE A 59 54.978 10.587 2.275 1.00 0.00 O ATOM 160 CB ILE A 59 56.723 7.857 3.199 1.00 0.00 C ATOM 161 CG1 ILE A 59 56.995 6.866 4.336 1.00 0.00 C ATOM 162 CG2 ILE A 59 57.780 8.952 3.178 1.00 0.00 C ATOM 163 CD1 ILE A 59 57.270 5.457 3.859 1.00 0.00 C ATOM 0 H ILE A 59 54.477 6.580 3.013 1.00 0.00 H new ATOM 0 HA ILE A 59 55.295 9.085 4.253 1.00 0.00 H new ATOM 0 HB ILE A 59 56.768 7.317 2.253 1.00 0.00 H new ATOM 0 HG12 ILE A 59 57.848 7.217 4.916 1.00 0.00 H new ATOM 0 HG13 ILE A 59 56.137 6.852 5.008 1.00 0.00 H new ATOM 0 HG21 ILE A 59 58.767 8.503 3.069 1.00 0.00 H new ATOM 0 HG22 ILE A 59 57.592 9.623 2.340 1.00 0.00 H new ATOM 0 HG23 ILE A 59 57.738 9.516 4.110 1.00 0.00 H new ATOM 0 HD11 ILE A 59 57.454 4.811 4.718 1.00 0.00 H new ATOM 0 HD12 ILE A 59 56.408 5.086 3.304 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.147 5.457 3.211 1.00 0.00 H new ATOM 175 N CYS A 60 54.826 8.759 0.975 1.00 0.00 N ATOM 176 CA CYS A 60 54.537 9.537 -0.230 1.00 0.00 C ATOM 177 C CYS A 60 53.138 9.239 -0.780 1.00 0.00 C ATOM 178 O CYS A 60 52.631 9.984 -1.618 1.00 0.00 O ATOM 179 CB CYS A 60 55.601 9.290 -1.302 1.00 0.00 C ATOM 180 SG CYS A 60 55.454 7.691 -2.155 1.00 0.00 S ATOM 0 H CYS A 60 54.859 7.749 0.835 1.00 0.00 H new ATOM 0 HA CYS A 60 54.561 10.590 0.050 1.00 0.00 H new ATOM 0 HB2 CYS A 60 55.546 10.089 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 60 56.586 9.352 -0.839 1.00 0.00 H new ATOM 0 HG CYS A 60 56.399 7.583 -3.041 1.00 0.00 H new ATOM 185 N ASP A 61 52.516 8.159 -0.290 1.00 0.00 N ATOM 186 CA ASP A 61 51.161 7.764 -0.707 1.00 0.00 C ATOM 187 C ASP A 61 51.167 6.698 -1.806 1.00 0.00 C ATOM 188 O ASP A 61 50.114 6.366 -2.350 1.00 0.00 O ATOM 189 CB ASP A 61 50.345 8.976 -1.171 1.00 0.00 C ATOM 190 CG ASP A 61 48.851 8.758 -1.024 1.00 0.00 C ATOM 191 OD1 ASP A 61 48.446 8.028 -0.095 1.00 0.00 O ATOM 192 OD2 ASP A 61 48.087 9.314 -1.840 1.00 0.00 O ATOM 0 H ASP A 61 52.933 7.537 0.402 1.00 0.00 H new ATOM 0 HA ASP A 61 50.691 7.330 0.176 1.00 0.00 H new ATOM 0 HB2 ASP A 61 50.640 9.852 -0.593 1.00 0.00 H new ATOM 0 HB3 ASP A 61 50.577 9.189 -2.214 1.00 0.00 H new ATOM 197 N LYS A 62 52.337 6.152 -2.128 1.00 0.00 N ATOM 198 CA LYS A 62 52.422 5.118 -3.157 1.00 0.00 C ATOM 199 C LYS A 62 51.683 3.861 -2.710 1.00 0.00 C ATOM 200 O LYS A 62 51.977 3.304 -1.652 1.00 0.00 O ATOM 201 CB LYS A 62 53.880 4.779 -3.478 1.00 0.00 C ATOM 202 CG LYS A 62 54.213 4.891 -4.957 1.00 0.00 C ATOM 203 CD LYS A 62 53.819 3.633 -5.712 1.00 0.00 C ATOM 204 CE LYS A 62 54.418 3.611 -7.110 1.00 0.00 C ATOM 205 NZ LYS A 62 53.438 4.053 -8.141 1.00 0.00 N ATOM 0 H LYS A 62 53.228 6.403 -1.699 1.00 0.00 H new ATOM 0 HA LYS A 62 51.952 5.506 -4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 62 54.533 5.445 -2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 62 54.092 3.764 -3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 62 53.695 5.750 -5.384 1.00 0.00 H new ATOM 0 HG3 LYS A 62 55.281 5.070 -5.078 1.00 0.00 H new ATOM 0 HD2 LYS A 62 54.153 2.756 -5.158 1.00 0.00 H new ATOM 0 HD3 LYS A 62 52.733 3.573 -5.780 1.00 0.00 H new ATOM 0 HE2 LYS A 62 55.294 4.259 -7.140 1.00 0.00 H new ATOM 0 HE3 LYS A 62 54.760 2.602 -7.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 53.885 4.024 -9.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 52.613 3.419 -8.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 53.131 5.025 -7.934 1.00 0.00 H new ATOM 219 N ILE A 63 50.720 3.421 -3.511 1.00 0.00 N ATOM 220 CA ILE A 63 49.939 2.235 -3.178 1.00 0.00 C ATOM 221 C ILE A 63 50.247 1.069 -4.113 1.00 0.00 C ATOM 222 O ILE A 63 50.585 1.264 -5.281 1.00 0.00 O ATOM 223 CB ILE A 63 48.427 2.528 -3.231 1.00 0.00 C ATOM 224 CG1 ILE A 63 48.106 3.814 -2.467 1.00 0.00 C ATOM 225 CG2 ILE A 63 47.639 1.358 -2.663 1.00 0.00 C ATOM 226 CD1 ILE A 63 46.726 4.361 -2.759 1.00 0.00 C ATOM 0 H ILE A 63 50.462 3.865 -4.392 1.00 0.00 H new ATOM 0 HA ILE A 63 50.222 1.958 -2.163 1.00 0.00 H new ATOM 0 HB ILE A 63 48.136 2.665 -4.273 1.00 0.00 H new ATOM 0 HG12 ILE A 63 48.194 3.623 -1.397 1.00 0.00 H new ATOM 0 HG13 ILE A 63 48.849 4.571 -2.718 1.00 0.00 H new ATOM 0 HG21 ILE A 63 46.573 1.581 -2.708 1.00 0.00 H new ATOM 0 HG22 ILE A 63 47.847 0.462 -3.247 1.00 0.00 H new ATOM 0 HG23 ILE A 63 47.931 1.191 -1.626 1.00 0.00 H new ATOM 0 HD11 ILE A 63 46.567 5.273 -2.183 1.00 0.00 H new ATOM 0 HD12 ILE A 63 46.640 4.584 -3.823 1.00 0.00 H new ATOM 0 HD13 ILE A 63 45.975 3.621 -2.482 1.00 0.00 H new ATOM 238 N PHE A 64 50.112 -0.145 -3.586 1.00 0.00 N ATOM 239 CA PHE A 64 50.356 -1.358 -4.358 1.00 0.00 C ATOM 240 C PHE A 64 49.360 -2.444 -3.955 1.00 0.00 C ATOM 241 O PHE A 64 48.720 -2.346 -2.909 1.00 0.00 O ATOM 242 CB PHE A 64 51.788 -1.873 -4.150 1.00 0.00 C ATOM 243 CG PHE A 64 52.770 -0.829 -3.692 1.00 0.00 C ATOM 244 CD1 PHE A 64 52.683 -0.284 -2.421 1.00 0.00 C ATOM 245 CD2 PHE A 64 53.788 -0.405 -4.531 1.00 0.00 C ATOM 246 CE1 PHE A 64 53.592 0.665 -1.996 1.00 0.00 C ATOM 247 CE2 PHE A 64 54.699 0.546 -4.112 1.00 0.00 C ATOM 248 CZ PHE A 64 54.601 1.080 -2.843 1.00 0.00 C ATOM 0 H PHE A 64 49.833 -0.314 -2.620 1.00 0.00 H new ATOM 0 HA PHE A 64 50.228 -1.114 -5.413 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.767 -2.679 -3.417 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.145 -2.303 -5.086 1.00 0.00 H new ATOM 0 HD1 PHE A 64 51.896 -0.605 -1.755 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.870 -0.822 -5.524 1.00 0.00 H new ATOM 0 HE1 PHE A 64 53.514 1.082 -1.003 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.486 0.871 -4.776 1.00 0.00 H new ATOM 0 HZ PHE A 64 55.313 1.822 -2.513 1.00 0.00 H new ATOM 258 N PRO A 65 49.215 -3.499 -4.776 1.00 0.00 N ATOM 259 CA PRO A 65 48.290 -4.597 -4.481 1.00 0.00 C ATOM 260 C PRO A 65 48.733 -5.410 -3.270 1.00 0.00 C ATOM 261 O PRO A 65 49.898 -5.371 -2.877 1.00 0.00 O ATOM 262 CB PRO A 65 48.331 -5.454 -5.749 1.00 0.00 C ATOM 263 CG PRO A 65 49.648 -5.146 -6.373 1.00 0.00 C ATOM 264 CD PRO A 65 49.937 -3.707 -6.045 1.00 0.00 C ATOM 0 HA PRO A 65 47.292 -4.235 -4.234 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.243 -6.514 -5.513 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.508 -5.208 -6.420 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.428 -5.799 -5.981 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.614 -5.301 -7.451 1.00 0.00 H new ATOM 0 HD2 PRO A 65 51.006 -3.526 -5.934 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.580 -3.036 -6.826 1.00 0.00 H new ATOM 272 N ALA A 66 47.794 -6.144 -2.681 1.00 0.00 N ATOM 273 CA ALA A 66 48.086 -6.963 -1.511 1.00 0.00 C ATOM 274 C ALA A 66 49.222 -7.944 -1.790 1.00 0.00 C ATOM 275 O ALA A 66 49.980 -8.303 -0.889 1.00 0.00 O ATOM 276 CB ALA A 66 46.838 -7.711 -1.067 1.00 0.00 C ATOM 0 H ALA A 66 46.825 -6.188 -2.995 1.00 0.00 H new ATOM 0 HA ALA A 66 48.406 -6.300 -0.708 1.00 0.00 H new ATOM 0 HB1 ALA A 66 47.070 -8.319 -0.192 1.00 0.00 H new ATOM 0 HB2 ALA A 66 46.055 -6.995 -0.814 1.00 0.00 H new ATOM 0 HB3 ALA A 66 46.493 -8.355 -1.876 1.00 0.00 H new ATOM 282 N THR A 67 49.335 -8.371 -3.043 1.00 0.00 N ATOM 283 CA THR A 67 50.378 -9.308 -3.443 1.00 0.00 C ATOM 284 C THR A 67 51.719 -8.600 -3.616 1.00 0.00 C ATOM 285 O THR A 67 52.740 -9.243 -3.864 1.00 0.00 O ATOM 286 CB THR A 67 49.989 -10.011 -4.745 1.00 0.00 C ATOM 287 OG1 THR A 67 49.203 -9.159 -5.559 1.00 0.00 O ATOM 288 CG2 THR A 67 49.208 -11.287 -4.526 1.00 0.00 C ATOM 0 H THR A 67 48.716 -8.082 -3.800 1.00 0.00 H new ATOM 0 HA THR A 67 50.482 -10.050 -2.652 1.00 0.00 H new ATOM 0 HB THR A 67 50.932 -10.261 -5.231 1.00 0.00 H new ATOM 0 HG1 THR A 67 48.966 -9.626 -6.387 1.00 0.00 H new ATOM 0 HG21 THR A 67 48.964 -11.734 -5.490 1.00 0.00 H new ATOM 0 HG22 THR A 67 49.808 -11.985 -3.943 1.00 0.00 H new ATOM 0 HG23 THR A 67 48.288 -11.062 -3.987 1.00 0.00 H new ATOM 296 N GLU A 68 51.714 -7.275 -3.490 1.00 0.00 N ATOM 297 CA GLU A 68 52.930 -6.494 -3.639 1.00 0.00 C ATOM 298 C GLU A 68 53.533 -6.155 -2.279 1.00 0.00 C ATOM 299 O GLU A 68 54.202 -5.133 -2.122 1.00 0.00 O ATOM 300 CB GLU A 68 52.645 -5.211 -4.424 1.00 0.00 C ATOM 301 CG GLU A 68 53.123 -5.261 -5.866 1.00 0.00 C ATOM 302 CD GLU A 68 53.694 -3.940 -6.338 1.00 0.00 C ATOM 303 OE1 GLU A 68 54.175 -3.162 -5.489 1.00 0.00 O ATOM 304 OE2 GLU A 68 53.661 -3.682 -7.561 1.00 0.00 O ATOM 0 H GLU A 68 50.880 -6.724 -3.285 1.00 0.00 H new ATOM 0 HA GLU A 68 53.652 -7.095 -4.192 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.572 -5.018 -4.412 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.125 -4.372 -3.920 1.00 0.00 H new ATOM 0 HG2 GLU A 68 53.882 -6.037 -5.966 1.00 0.00 H new ATOM 0 HG3 GLU A 68 52.291 -5.544 -6.511 1.00 0.00 H new ATOM 311 N LYS A 69 53.295 -7.021 -1.298 1.00 0.00 N ATOM 312 CA LYS A 69 53.817 -6.814 0.048 1.00 0.00 C ATOM 313 C LYS A 69 55.337 -6.692 0.028 1.00 0.00 C ATOM 314 O LYS A 69 55.925 -5.980 0.843 1.00 0.00 O ATOM 315 CB LYS A 69 53.400 -7.968 0.960 1.00 0.00 C ATOM 316 CG LYS A 69 53.796 -9.336 0.430 1.00 0.00 C ATOM 317 CD LYS A 69 55.158 -9.764 0.951 1.00 0.00 C ATOM 318 CE LYS A 69 55.035 -10.605 2.210 1.00 0.00 C ATOM 319 NZ LYS A 69 56.271 -11.391 2.477 1.00 0.00 N ATOM 0 H LYS A 69 52.744 -7.872 -1.410 1.00 0.00 H new ATOM 0 HA LYS A 69 53.400 -5.884 0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 69 53.850 -7.824 1.943 1.00 0.00 H new ATOM 0 HB3 LYS A 69 52.319 -7.940 1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 69 53.046 -10.071 0.722 1.00 0.00 H new ATOM 0 HG3 LYS A 69 53.813 -9.314 -0.660 1.00 0.00 H new ATOM 0 HD2 LYS A 69 55.680 -10.333 0.182 1.00 0.00 H new ATOM 0 HD3 LYS A 69 55.762 -8.881 1.160 1.00 0.00 H new ATOM 0 HE2 LYS A 69 54.827 -9.956 3.061 1.00 0.00 H new ATOM 0 HE3 LYS A 69 54.188 -11.284 2.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 56.146 -11.951 3.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 56.456 -12.029 1.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 57.076 -10.743 2.597 1.00 0.00 H new ATOM 333 N GLN A 70 55.966 -7.390 -0.912 1.00 0.00 N ATOM 334 CA GLN A 70 57.419 -7.359 -1.041 1.00 0.00 C ATOM 335 C GLN A 70 57.895 -5.971 -1.448 1.00 0.00 C ATOM 336 O GLN A 70 58.800 -5.405 -0.834 1.00 0.00 O ATOM 337 CB GLN A 70 57.883 -8.393 -2.068 1.00 0.00 C ATOM 338 CG GLN A 70 59.355 -8.750 -1.948 1.00 0.00 C ATOM 339 CD GLN A 70 59.581 -10.055 -1.209 1.00 0.00 C ATOM 340 OE1 GLN A 70 59.083 -11.105 -1.614 1.00 0.00 O ATOM 341 NE2 GLN A 70 60.334 -9.994 -0.117 1.00 0.00 N ATOM 0 H GLN A 70 55.494 -7.983 -1.594 1.00 0.00 H new ATOM 0 HA GLN A 70 57.852 -7.603 -0.071 1.00 0.00 H new ATOM 0 HB2 GLN A 70 57.287 -9.299 -1.954 1.00 0.00 H new ATOM 0 HB3 GLN A 70 57.691 -8.009 -3.070 1.00 0.00 H new ATOM 0 HG2 GLN A 70 59.790 -8.821 -2.945 1.00 0.00 H new ATOM 0 HG3 GLN A 70 59.878 -7.947 -1.429 1.00 0.00 H new ATOM 0 HE21 GLN A 70 60.727 -9.102 0.182 1.00 0.00 H new ATOM 0 HE22 GLN A 70 60.520 -10.840 0.422 1.00 0.00 H new ATOM 350 N ILE A 71 57.273 -5.428 -2.486 1.00 0.00 N ATOM 351 CA ILE A 71 57.622 -4.104 -2.982 1.00 0.00 C ATOM 352 C ILE A 71 57.202 -3.025 -1.989 1.00 0.00 C ATOM 353 O ILE A 71 57.841 -1.979 -1.890 1.00 0.00 O ATOM 354 CB ILE A 71 56.964 -3.823 -4.348 1.00 0.00 C ATOM 355 CG1 ILE A 71 57.323 -4.927 -5.345 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.398 -2.464 -4.879 1.00 0.00 C ATOM 357 CD1 ILE A 71 56.314 -6.053 -5.388 1.00 0.00 C ATOM 0 H ILE A 71 56.522 -5.886 -3.002 1.00 0.00 H new ATOM 0 HA ILE A 71 58.705 -4.082 -3.104 1.00 0.00 H new ATOM 0 HB ILE A 71 55.882 -3.811 -4.217 1.00 0.00 H new ATOM 0 HG12 ILE A 71 57.412 -4.492 -6.340 1.00 0.00 H new ATOM 0 HG13 ILE A 71 58.300 -5.335 -5.087 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.924 -2.282 -5.844 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.100 -1.686 -4.176 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.481 -2.449 -4.998 1.00 0.00 H new ATOM 0 HD11 ILE A 71 56.632 -6.799 -6.116 1.00 0.00 H new ATOM 0 HD12 ILE A 71 56.241 -6.514 -4.403 1.00 0.00 H new ATOM 0 HD13 ILE A 71 55.340 -5.658 -5.676 1.00 0.00 H new ATOM 369 N PHE A 72 56.122 -3.286 -1.259 1.00 0.00 N ATOM 370 CA PHE A 72 55.617 -2.336 -0.274 1.00 0.00 C ATOM 371 C PHE A 72 56.606 -2.163 0.874 1.00 0.00 C ATOM 372 O PHE A 72 56.782 -1.061 1.397 1.00 0.00 O ATOM 373 CB PHE A 72 54.262 -2.805 0.266 1.00 0.00 C ATOM 374 CG PHE A 72 53.718 -1.940 1.370 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.781 -0.558 1.281 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.144 -2.510 2.494 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.282 0.239 2.294 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.642 -1.718 3.510 1.00 0.00 C ATOM 379 CZ PHE A 72 52.711 -0.342 3.409 1.00 0.00 C ATOM 0 H PHE A 72 55.580 -4.147 -1.331 1.00 0.00 H new ATOM 0 HA PHE A 72 55.491 -1.371 -0.765 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.543 -2.828 -0.553 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.361 -3.827 0.632 1.00 0.00 H new ATOM 0 HD1 PHE A 72 54.225 -0.099 0.410 1.00 0.00 H new ATOM 0 HD2 PHE A 72 53.088 -3.585 2.578 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.339 1.315 2.214 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.196 -2.175 4.382 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.319 0.279 4.201 1.00 0.00 H new ATOM 389 N GLU A 73 57.256 -3.258 1.257 1.00 0.00 N ATOM 390 CA GLU A 73 58.229 -3.225 2.338 1.00 0.00 C ATOM 391 C GLU A 73 59.515 -2.575 1.861 1.00 0.00 C ATOM 392 O GLU A 73 60.156 -1.823 2.594 1.00 0.00 O ATOM 393 CB GLU A 73 58.512 -4.640 2.845 1.00 0.00 C ATOM 394 CG GLU A 73 57.293 -5.327 3.439 1.00 0.00 C ATOM 395 CD GLU A 73 57.470 -5.671 4.905 1.00 0.00 C ATOM 396 OE1 GLU A 73 57.155 -4.813 5.758 1.00 0.00 O ATOM 397 OE2 GLU A 73 57.924 -6.796 5.201 1.00 0.00 O ATOM 0 H GLU A 73 57.125 -4.177 0.834 1.00 0.00 H new ATOM 0 HA GLU A 73 57.818 -2.637 3.159 1.00 0.00 H new ATOM 0 HB2 GLU A 73 58.893 -5.243 2.021 1.00 0.00 H new ATOM 0 HB3 GLU A 73 59.298 -4.597 3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 73 56.424 -4.679 3.325 1.00 0.00 H new ATOM 0 HG3 GLU A 73 57.086 -6.239 2.879 1.00 0.00 H new ATOM 404 N ASP A 74 59.881 -2.864 0.619 1.00 0.00 N ATOM 405 CA ASP A 74 61.085 -2.301 0.035 1.00 0.00 C ATOM 406 C ASP A 74 60.901 -0.810 -0.225 1.00 0.00 C ATOM 407 O ASP A 74 61.802 -0.005 0.020 1.00 0.00 O ATOM 408 CB ASP A 74 61.438 -3.024 -1.266 1.00 0.00 C ATOM 409 CG ASP A 74 62.483 -4.104 -1.063 1.00 0.00 C ATOM 410 OD1 ASP A 74 63.448 -3.861 -0.307 1.00 0.00 O ATOM 411 OD2 ASP A 74 62.338 -5.190 -1.660 1.00 0.00 O ATOM 0 H ASP A 74 59.360 -3.485 -0.001 1.00 0.00 H new ATOM 0 HA ASP A 74 61.905 -2.435 0.740 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.537 -3.469 -1.687 1.00 0.00 H new ATOM 0 HB3 ASP A 74 61.805 -2.299 -1.993 1.00 0.00 H new ATOM 416 N HIS A 75 59.721 -0.452 -0.718 1.00 0.00 N ATOM 417 CA HIS A 75 59.405 0.937 -1.008 1.00 0.00 C ATOM 418 C HIS A 75 59.535 1.788 0.247 1.00 0.00 C ATOM 419 O HIS A 75 60.273 2.773 0.271 1.00 0.00 O ATOM 420 CB HIS A 75 57.993 1.050 -1.580 1.00 0.00 C ATOM 421 CG HIS A 75 57.588 2.456 -1.871 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.359 2.946 -3.139 1.00 0.00 N ATOM 423 CD2 HIS A 75 57.380 3.492 -1.024 1.00 0.00 C ATOM 424 CE1 HIS A 75 57.030 4.239 -3.023 1.00 0.00 C ATOM 425 NE2 HIS A 75 57.030 4.612 -1.759 1.00 0.00 N ATOM 0 H HIS A 75 58.968 -1.108 -0.925 1.00 0.00 H new ATOM 0 HA HIS A 75 60.114 1.305 -1.749 1.00 0.00 H new ATOM 0 HB2 HIS A 75 57.931 0.464 -2.497 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.286 0.614 -0.874 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.428 2.418 -4.009 1.00 0.00 H new ATOM 0 HD2 HIS A 75 57.472 3.451 0.051 1.00 0.00 H new ATOM 0 HE1 HIS A 75 56.796 4.889 -3.854 1.00 0.00 H new ATOM 433 N VAL A 76 58.828 1.389 1.296 1.00 0.00 N ATOM 434 CA VAL A 76 58.882 2.104 2.563 1.00 0.00 C ATOM 435 C VAL A 76 60.310 2.108 3.091 1.00 0.00 C ATOM 436 O VAL A 76 60.780 3.093 3.668 1.00 0.00 O ATOM 437 CB VAL A 76 57.951 1.462 3.611 1.00 0.00 C ATOM 438 CG1 VAL A 76 57.992 2.240 4.919 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.529 1.375 3.078 1.00 0.00 C ATOM 0 H VAL A 76 58.212 0.576 1.294 1.00 0.00 H new ATOM 0 HA VAL A 76 58.547 3.126 2.387 1.00 0.00 H new ATOM 0 HB VAL A 76 58.305 0.450 3.810 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.328 1.769 5.643 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.010 2.243 5.309 1.00 0.00 H new ATOM 0 HG13 VAL A 76 57.668 3.266 4.743 1.00 0.00 H new ATOM 0 HG21 VAL A 76 55.886 0.919 3.831 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.165 2.376 2.847 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.516 0.767 2.173 1.00 0.00 H new ATOM 449 N PHE A 77 61.004 0.998 2.865 1.00 0.00 N ATOM 450 CA PHE A 77 62.388 0.863 3.294 1.00 0.00 C ATOM 451 C PHE A 77 63.224 1.994 2.716 1.00 0.00 C ATOM 452 O PHE A 77 64.142 2.496 3.364 1.00 0.00 O ATOM 453 CB PHE A 77 62.958 -0.488 2.856 1.00 0.00 C ATOM 454 CG PHE A 77 64.268 -0.827 3.508 1.00 0.00 C ATOM 455 CD1 PHE A 77 64.314 -1.220 4.837 1.00 0.00 C ATOM 456 CD2 PHE A 77 65.453 -0.753 2.794 1.00 0.00 C ATOM 457 CE1 PHE A 77 65.518 -1.533 5.440 1.00 0.00 C ATOM 458 CE2 PHE A 77 66.659 -1.065 3.391 1.00 0.00 C ATOM 459 CZ PHE A 77 66.692 -1.454 4.716 1.00 0.00 C ATOM 0 H PHE A 77 60.629 0.179 2.387 1.00 0.00 H new ATOM 0 HA PHE A 77 62.421 0.915 4.382 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.234 -1.270 3.085 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.090 -0.484 1.774 1.00 0.00 H new ATOM 0 HD1 PHE A 77 63.399 -1.282 5.407 1.00 0.00 H new ATOM 0 HD2 PHE A 77 65.434 -0.448 1.758 1.00 0.00 H new ATOM 0 HE1 PHE A 77 65.541 -1.839 6.476 1.00 0.00 H new ATOM 0 HE2 PHE A 77 67.575 -1.005 2.822 1.00 0.00 H new ATOM 0 HZ PHE A 77 67.634 -1.696 5.185 1.00 0.00 H new ATOM 469 N CYS A 78 62.888 2.402 1.496 1.00 0.00 N ATOM 470 CA CYS A 78 63.604 3.488 0.847 1.00 0.00 C ATOM 471 C CYS A 78 63.402 4.777 1.620 1.00 0.00 C ATOM 472 O CYS A 78 64.362 5.481 1.932 1.00 0.00 O ATOM 473 CB CYS A 78 63.155 3.650 -0.607 1.00 0.00 C ATOM 474 SG CYS A 78 64.322 2.989 -1.818 1.00 0.00 S ATOM 0 H CYS A 78 62.131 1.999 0.943 1.00 0.00 H new ATOM 0 HA CYS A 78 64.667 3.247 0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.193 3.153 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 78 62.997 4.709 -0.811 1.00 0.00 H new ATOM 0 HG CYS A 78 63.853 3.171 -3.017 1.00 0.00 H new ATOM 480 N HIS A 79 62.154 5.062 1.967 1.00 0.00 N ATOM 481 CA HIS A 79 61.854 6.248 2.752 1.00 0.00 C ATOM 482 C HIS A 79 62.552 6.141 4.102 1.00 0.00 C ATOM 483 O HIS A 79 62.733 7.135 4.806 1.00 0.00 O ATOM 484 CB HIS A 79 60.347 6.398 2.963 1.00 0.00 C ATOM 485 CG HIS A 79 59.591 6.751 1.722 1.00 0.00 C ATOM 486 ND1 HIS A 79 59.526 8.020 1.191 1.00 0.00 N ATOM 487 CD2 HIS A 79 58.838 5.969 0.913 1.00 0.00 C ATOM 488 CE1 HIS A 79 58.746 7.970 0.102 1.00 0.00 C ATOM 489 NE2 HIS A 79 58.304 6.746 -0.110 1.00 0.00 N ATOM 0 H HIS A 79 61.343 4.495 1.720 1.00 0.00 H new ATOM 0 HA HIS A 79 62.211 7.125 2.213 1.00 0.00 H new ATOM 0 HB2 HIS A 79 59.952 5.464 3.364 1.00 0.00 H new ATOM 0 HB3 HIS A 79 60.171 7.167 3.715 1.00 0.00 H new ATOM 0 HD2 HIS A 79 58.677 4.909 1.042 1.00 0.00 H new ATOM 0 HE1 HIS A 79 58.510 8.821 -0.520 1.00 0.00 H new ATOM 0 HE2 HIS A 79 57.696 6.433 -0.867 1.00 0.00 H new ATOM 497 N SER A 80 62.945 4.914 4.453 1.00 0.00 N ATOM 498 CA SER A 80 63.628 4.659 5.716 1.00 0.00 C ATOM 499 C SER A 80 65.087 5.098 5.653 1.00 0.00 C ATOM 500 O SER A 80 65.741 5.253 6.684 1.00 0.00 O ATOM 501 CB SER A 80 63.547 3.174 6.074 1.00 0.00 C ATOM 502 OG SER A 80 63.595 2.983 7.476 1.00 0.00 O ATOM 0 H SER A 80 62.800 4.084 3.878 1.00 0.00 H new ATOM 0 HA SER A 80 63.128 5.242 6.489 1.00 0.00 H new ATOM 0 HB2 SER A 80 62.624 2.751 5.678 1.00 0.00 H new ATOM 0 HB3 SER A 80 64.371 2.638 5.603 1.00 0.00 H new ATOM 0 HG SER A 80 63.540 2.026 7.678 1.00 0.00 H new ATOM 508 N LEU A 81 65.595 5.290 4.441 1.00 0.00 N ATOM 509 CA LEU A 81 66.978 5.703 4.255 1.00 0.00 C ATOM 510 C LEU A 81 67.158 7.187 4.550 1.00 0.00 C ATOM 511 O LEU A 81 66.382 7.782 5.299 1.00 0.00 O ATOM 512 CB LEU A 81 67.428 5.389 2.835 1.00 0.00 C ATOM 513 CG LEU A 81 67.236 3.932 2.441 1.00 0.00 C ATOM 514 CD1 LEU A 81 66.981 3.808 0.947 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.446 3.105 2.848 1.00 0.00 C ATOM 0 H LEU A 81 65.070 5.166 3.575 1.00 0.00 H new ATOM 0 HA LEU A 81 67.596 5.146 4.959 1.00 0.00 H new ATOM 0 HB2 LEU A 81 66.874 6.020 2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 81 68.482 5.648 2.731 1.00 0.00 H new ATOM 0 HG LEU A 81 66.363 3.547 2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 81 66.847 2.758 0.687 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.082 4.365 0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 81 67.832 4.212 0.398 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.291 2.066 2.558 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.335 3.492 2.350 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.581 3.164 3.928 1.00 0.00 H new