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 110:sc= -3.31! USER MOD Set 1.2: A 60 CYS SG : rot -55:sc= -0.822 USER MOD Set 1.3: A 62 LYS NZ :NH3+ -178:sc= -0.566 (180deg=-0.0555) USER MOD Set 1.4: A 75 HIS : no HE2:sc= -3.43 K(o=-14,f=-15) USER MOD Set 1.5: A 79 HIS : no HD1:sc= -5.48! C(o=-14!,f=-20!) USER MOD Single : A 54 CYS SG : rot 23:sc= 0.0812 USER MOD Single : A 56 ASN : amide:sc= -0.629 K(o=-0.63,f=-2.6!) USER MOD Single : A 67 THR OG1 : rot 66:sc= 0.398 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 42.693 -2.895 1.113 1.00 0.00 N ATOM 69 CA LEU A 53 43.115 -3.927 0.172 1.00 0.00 C ATOM 70 C LEU A 53 44.202 -3.401 -0.759 1.00 0.00 C ATOM 71 O LEU A 53 44.283 -3.795 -1.922 1.00 0.00 O ATOM 72 CB LEU A 53 41.920 -4.422 -0.646 1.00 0.00 C ATOM 73 CG LEU A 53 41.908 -5.924 -0.933 1.00 0.00 C ATOM 74 CD1 LEU A 53 41.452 -6.698 0.294 1.00 0.00 C ATOM 75 CD2 LEU A 53 41.010 -6.231 -2.122 1.00 0.00 C ATOM 0 HA LEU A 53 43.523 -4.760 0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.004 -4.162 -0.116 1.00 0.00 H new ATOM 0 HB3 LEU A 53 41.902 -3.886 -1.595 1.00 0.00 H new ATOM 0 HG LEU A 53 42.923 -6.236 -1.178 1.00 0.00 H new ATOM 0 HD11 LEU A 53 41.450 -7.765 0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 53 42.133 -6.502 1.122 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.446 -6.383 0.570 1.00 0.00 H new ATOM 0 HD21 LEU A 53 41.013 -7.304 -2.313 1.00 0.00 H new ATOM 0 HD22 LEU A 53 39.993 -5.904 -1.904 1.00 0.00 H new ATOM 0 HD23 LEU A 53 41.379 -5.705 -3.002 1.00 0.00 H new ATOM 87 N CYS A 54 45.036 -2.508 -0.238 1.00 0.00 N ATOM 88 CA CYS A 54 46.121 -1.924 -1.019 1.00 0.00 C ATOM 89 C CYS A 54 47.023 -1.071 -0.133 1.00 0.00 C ATOM 90 O CYS A 54 46.546 -0.360 0.753 1.00 0.00 O ATOM 91 CB CYS A 54 45.556 -1.075 -2.159 1.00 0.00 C ATOM 92 SG CYS A 54 44.587 0.348 -1.611 1.00 0.00 S ATOM 0 H CYS A 54 44.982 -2.172 0.724 1.00 0.00 H new ATOM 0 HA CYS A 54 46.714 -2.736 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 54 46.381 -0.722 -2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 54 44.930 -1.705 -2.791 1.00 0.00 H new ATOM 0 HG CYS A 54 44.938 0.673 -0.402 1.00 0.00 H new ATOM 98 N PHE A 55 48.327 -1.142 -0.377 1.00 0.00 N ATOM 99 CA PHE A 55 49.291 -0.373 0.400 1.00 0.00 C ATOM 100 C PHE A 55 49.712 0.880 -0.357 1.00 0.00 C ATOM 101 O PHE A 55 49.611 0.938 -1.582 1.00 0.00 O ATOM 102 CB PHE A 55 50.518 -1.227 0.722 1.00 0.00 C ATOM 103 CG PHE A 55 50.360 -2.062 1.960 1.00 0.00 C ATOM 104 CD1 PHE A 55 50.027 -1.475 3.170 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.546 -3.434 1.914 1.00 0.00 C ATOM 106 CE1 PHE A 55 49.882 -2.240 4.311 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.403 -4.205 3.052 1.00 0.00 C ATOM 108 CZ PHE A 55 50.070 -3.607 4.252 1.00 0.00 C ATOM 0 H PHE A 55 48.740 -1.724 -1.106 1.00 0.00 H new ATOM 0 HA PHE A 55 48.815 -0.073 1.334 1.00 0.00 H new ATOM 0 HB2 PHE A 55 50.727 -1.882 -0.124 1.00 0.00 H new ATOM 0 HB3 PHE A 55 51.383 -0.575 0.841 1.00 0.00 H new ATOM 0 HD1 PHE A 55 49.879 -0.406 3.222 1.00 0.00 H new ATOM 0 HD2 PHE A 55 50.806 -3.906 0.978 1.00 0.00 H new ATOM 0 HE1 PHE A 55 49.622 -1.770 5.248 1.00 0.00 H new ATOM 0 HE2 PHE A 55 50.551 -5.274 3.003 1.00 0.00 H new ATOM 0 HZ PHE A 55 49.957 -4.207 5.143 1.00 0.00 H new ATOM 118 N ASN A 56 50.180 1.885 0.375 1.00 0.00 N ATOM 119 CA ASN A 56 50.608 3.134 -0.242 1.00 0.00 C ATOM 120 C ASN A 56 51.772 3.759 0.517 1.00 0.00 C ATOM 121 O ASN A 56 51.724 3.913 1.738 1.00 0.00 O ATOM 122 CB ASN A 56 49.441 4.120 -0.313 1.00 0.00 C ATOM 123 CG ASN A 56 48.679 4.212 0.994 1.00 0.00 C ATOM 124 OD1 ASN A 56 49.133 3.722 2.027 1.00 0.00 O ATOM 125 ND2 ASN A 56 47.511 4.842 0.954 1.00 0.00 N ATOM 0 H ASN A 56 50.272 1.860 1.391 1.00 0.00 H new ATOM 0 HA ASN A 56 50.946 2.905 -1.253 1.00 0.00 H new ATOM 0 HB2 ASN A 56 49.819 5.107 -0.580 1.00 0.00 H new ATOM 0 HB3 ASN A 56 48.759 3.815 -1.107 1.00 0.00 H new ATOM 0 HD21 ASN A 56 46.952 4.935 1.802 1.00 0.00 H new ATOM 0 HD22 ASN A 56 47.173 5.234 0.075 1.00 0.00 H new ATOM 132 N CYS A 57 52.814 4.128 -0.221 1.00 0.00 N ATOM 133 CA CYS A 57 53.993 4.747 0.368 1.00 0.00 C ATOM 134 C CYS A 57 53.738 6.230 0.639 1.00 0.00 C ATOM 135 O CYS A 57 53.410 6.986 -0.275 1.00 0.00 O ATOM 136 CB CYS A 57 55.196 4.579 -0.565 1.00 0.00 C ATOM 137 SG CYS A 57 56.656 5.562 -0.096 1.00 0.00 S ATOM 0 H CYS A 57 52.864 4.008 -1.233 1.00 0.00 H new ATOM 0 HA CYS A 57 54.209 4.254 1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 57 55.476 3.526 -0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 57 54.897 4.855 -1.576 1.00 0.00 H new ATOM 0 HG CYS A 57 57.592 4.770 0.335 1.00 0.00 H new ATOM 142 N PRO A 58 53.880 6.669 1.903 1.00 0.00 N ATOM 143 CA PRO A 58 53.655 8.065 2.280 1.00 0.00 C ATOM 144 C PRO A 58 54.836 8.972 1.941 1.00 0.00 C ATOM 145 O PRO A 58 54.701 10.196 1.932 1.00 0.00 O ATOM 146 CB PRO A 58 53.465 7.983 3.792 1.00 0.00 C ATOM 147 CG PRO A 58 54.300 6.822 4.208 1.00 0.00 C ATOM 148 CD PRO A 58 54.261 5.840 3.065 1.00 0.00 C ATOM 0 HA PRO A 58 52.812 8.500 1.743 1.00 0.00 H new ATOM 0 HB2 PRO A 58 53.788 8.901 4.283 1.00 0.00 H new ATOM 0 HB3 PRO A 58 52.417 7.833 4.053 1.00 0.00 H new ATOM 0 HG2 PRO A 58 55.323 7.134 4.417 1.00 0.00 H new ATOM 0 HG3 PRO A 58 53.911 6.371 5.121 1.00 0.00 H new ATOM 0 HD2 PRO A 58 55.229 5.361 2.915 1.00 0.00 H new ATOM 0 HD3 PRO A 58 53.537 5.045 3.244 1.00 0.00 H new ATOM 156 N ILE A 59 55.995 8.376 1.674 1.00 0.00 N ATOM 157 CA ILE A 59 57.186 9.153 1.350 1.00 0.00 C ATOM 158 C ILE A 59 57.091 9.775 -0.041 1.00 0.00 C ATOM 159 O ILE A 59 57.256 10.986 -0.195 1.00 0.00 O ATOM 160 CB ILE A 59 58.464 8.300 1.435 1.00 0.00 C ATOM 161 CG1 ILE A 59 58.510 7.537 2.762 1.00 0.00 C ATOM 162 CG2 ILE A 59 59.696 9.181 1.281 1.00 0.00 C ATOM 163 CD1 ILE A 59 58.200 6.063 2.623 1.00 0.00 C ATOM 0 H ILE A 59 56.134 7.365 1.676 1.00 0.00 H new ATOM 0 HA ILE A 59 57.243 9.949 2.092 1.00 0.00 H new ATOM 0 HB ILE A 59 58.454 7.574 0.622 1.00 0.00 H new ATOM 0 HG12 ILE A 59 59.500 7.652 3.203 1.00 0.00 H new ATOM 0 HG13 ILE A 59 57.798 7.986 3.455 1.00 0.00 H new ATOM 0 HG21 ILE A 59 60.593 8.566 1.343 1.00 0.00 H new ATOM 0 HG22 ILE A 59 59.666 9.683 0.314 1.00 0.00 H new ATOM 0 HG23 ILE A 59 59.712 9.927 2.076 1.00 0.00 H new ATOM 0 HD11 ILE A 59 58.251 5.587 3.602 1.00 0.00 H new ATOM 0 HD12 ILE A 59 57.199 5.939 2.211 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.927 5.600 1.956 1.00 0.00 H new ATOM 175 N CYS A 60 56.825 8.954 -1.056 1.00 0.00 N ATOM 176 CA CYS A 60 56.714 9.462 -2.423 1.00 0.00 C ATOM 177 C CYS A 60 55.277 9.384 -2.943 1.00 0.00 C ATOM 178 O CYS A 60 54.988 9.838 -4.049 1.00 0.00 O ATOM 179 CB CYS A 60 57.659 8.703 -3.358 1.00 0.00 C ATOM 180 SG CYS A 60 57.109 7.020 -3.778 1.00 0.00 S ATOM 0 H CYS A 60 56.684 7.948 -0.961 1.00 0.00 H new ATOM 0 HA CYS A 60 57.003 10.513 -2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 60 57.776 9.274 -4.279 1.00 0.00 H new ATOM 0 HB3 CYS A 60 58.643 8.645 -2.892 1.00 0.00 H new ATOM 0 HG CYS A 60 56.898 6.347 -2.686 1.00 0.00 H new ATOM 185 N ASP A 61 54.381 8.809 -2.139 1.00 0.00 N ATOM 186 CA ASP A 61 52.972 8.678 -2.516 1.00 0.00 C ATOM 187 C ASP A 61 52.764 7.514 -3.479 1.00 0.00 C ATOM 188 O ASP A 61 51.954 7.596 -4.402 1.00 0.00 O ATOM 189 CB ASP A 61 52.448 9.975 -3.144 1.00 0.00 C ATOM 190 CG ASP A 61 52.944 11.213 -2.420 1.00 0.00 C ATOM 191 OD1 ASP A 61 52.647 11.355 -1.216 1.00 0.00 O ATOM 192 OD2 ASP A 61 53.626 12.040 -3.059 1.00 0.00 O ATOM 0 H ASP A 61 54.606 8.426 -1.221 1.00 0.00 H new ATOM 0 HA ASP A 61 52.409 8.478 -1.604 1.00 0.00 H new ATOM 0 HB2 ASP A 61 52.758 10.020 -4.188 1.00 0.00 H new ATOM 0 HB3 ASP A 61 51.358 9.965 -3.135 1.00 0.00 H new ATOM 197 N LYS A 62 53.492 6.425 -3.252 1.00 0.00 N ATOM 198 CA LYS A 62 53.373 5.242 -4.095 1.00 0.00 C ATOM 199 C LYS A 62 52.213 4.370 -3.623 1.00 0.00 C ATOM 200 O LYS A 62 51.748 4.511 -2.495 1.00 0.00 O ATOM 201 CB LYS A 62 54.679 4.441 -4.077 1.00 0.00 C ATOM 202 CG LYS A 62 55.263 4.200 -5.461 1.00 0.00 C ATOM 203 CD LYS A 62 55.449 2.717 -5.739 1.00 0.00 C ATOM 204 CE LYS A 62 56.224 2.484 -7.025 1.00 0.00 C ATOM 205 NZ LYS A 62 57.669 2.806 -6.870 1.00 0.00 N ATOM 0 H LYS A 62 54.168 6.338 -2.494 1.00 0.00 H new ATOM 0 HA LYS A 62 53.175 5.563 -5.118 1.00 0.00 H new ATOM 0 HB2 LYS A 62 55.412 4.971 -3.469 1.00 0.00 H new ATOM 0 HB3 LYS A 62 54.500 3.480 -3.595 1.00 0.00 H new ATOM 0 HG2 LYS A 62 54.605 4.632 -6.215 1.00 0.00 H new ATOM 0 HG3 LYS A 62 56.223 4.710 -5.546 1.00 0.00 H new ATOM 0 HD2 LYS A 62 55.977 2.253 -4.906 1.00 0.00 H new ATOM 0 HD3 LYS A 62 54.474 2.234 -5.808 1.00 0.00 H new ATOM 0 HE2 LYS A 62 56.115 1.443 -7.331 1.00 0.00 H new ATOM 0 HE3 LYS A 62 55.799 3.096 -7.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 58.155 2.666 -7.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 57.774 3.796 -6.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 58.089 2.181 -6.153 1.00 0.00 H new ATOM 219 N ILE A 63 51.740 3.475 -4.489 1.00 0.00 N ATOM 220 CA ILE A 63 50.626 2.598 -4.139 1.00 0.00 C ATOM 221 C ILE A 63 50.715 1.250 -4.854 1.00 0.00 C ATOM 222 O ILE A 63 51.044 1.181 -6.038 1.00 0.00 O ATOM 223 CB ILE A 63 49.268 3.253 -4.475 1.00 0.00 C ATOM 224 CG1 ILE A 63 49.118 4.588 -3.745 1.00 0.00 C ATOM 225 CG2 ILE A 63 48.119 2.322 -4.114 1.00 0.00 C ATOM 226 CD1 ILE A 63 49.725 5.758 -4.490 1.00 0.00 C ATOM 0 H ILE A 63 52.108 3.339 -5.431 1.00 0.00 H new ATOM 0 HA ILE A 63 50.694 2.432 -3.064 1.00 0.00 H new ATOM 0 HB ILE A 63 49.238 3.440 -5.548 1.00 0.00 H new ATOM 0 HG12 ILE A 63 48.059 4.784 -3.578 1.00 0.00 H new ATOM 0 HG13 ILE A 63 49.586 4.511 -2.764 1.00 0.00 H new ATOM 0 HG21 ILE A 63 47.171 2.802 -4.358 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.212 1.394 -4.678 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.150 2.103 -3.047 1.00 0.00 H new ATOM 0 HD11 ILE A 63 49.581 6.671 -3.913 1.00 0.00 H new ATOM 0 HD12 ILE A 63 50.791 5.584 -4.634 1.00 0.00 H new ATOM 0 HD13 ILE A 63 49.240 5.862 -5.461 1.00 0.00 H new ATOM 238 N PHE A 64 50.394 0.187 -4.122 1.00 0.00 N ATOM 239 CA PHE A 64 50.404 -1.167 -4.669 1.00 0.00 C ATOM 240 C PHE A 64 49.332 -2.014 -3.987 1.00 0.00 C ATOM 241 O PHE A 64 48.900 -1.703 -2.878 1.00 0.00 O ATOM 242 CB PHE A 64 51.777 -1.841 -4.506 1.00 0.00 C ATOM 243 CG PHE A 64 52.864 -0.954 -3.962 1.00 0.00 C ATOM 244 CD1 PHE A 64 52.752 -0.383 -2.703 1.00 0.00 C ATOM 245 CD2 PHE A 64 54.006 -0.705 -4.706 1.00 0.00 C ATOM 246 CE1 PHE A 64 53.759 0.422 -2.200 1.00 0.00 C ATOM 247 CE2 PHE A 64 55.016 0.095 -4.208 1.00 0.00 C ATOM 248 CZ PHE A 64 54.892 0.660 -2.954 1.00 0.00 C ATOM 0 H PHE A 64 50.122 0.238 -3.140 1.00 0.00 H new ATOM 0 HA PHE A 64 50.193 -1.091 -5.736 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.666 -2.700 -3.845 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.094 -2.224 -5.476 1.00 0.00 H new ATOM 0 HD1 PHE A 64 51.869 -0.569 -2.109 1.00 0.00 H new ATOM 0 HD2 PHE A 64 54.108 -1.142 -5.688 1.00 0.00 H new ATOM 0 HE1 PHE A 64 53.659 0.864 -1.219 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.901 0.278 -4.799 1.00 0.00 H new ATOM 0 HZ PHE A 64 55.680 1.287 -2.563 1.00 0.00 H new ATOM 258 N PRO A 65 48.885 -3.099 -4.641 1.00 0.00 N ATOM 259 CA PRO A 65 47.856 -3.984 -4.084 1.00 0.00 C ATOM 260 C PRO A 65 48.223 -4.498 -2.695 1.00 0.00 C ATOM 261 O PRO A 65 49.389 -4.476 -2.302 1.00 0.00 O ATOM 262 CB PRO A 65 47.796 -5.143 -5.084 1.00 0.00 C ATOM 263 CG PRO A 65 48.313 -4.572 -6.360 1.00 0.00 C ATOM 264 CD PRO A 65 49.341 -3.548 -5.969 1.00 0.00 C ATOM 0 HA PRO A 65 46.905 -3.468 -3.955 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.405 -5.984 -4.752 1.00 0.00 H new ATOM 0 HB3 PRO A 65 46.777 -5.513 -5.200 1.00 0.00 H new ATOM 0 HG2 PRO A 65 48.754 -5.349 -6.985 1.00 0.00 H new ATOM 0 HG3 PRO A 65 47.509 -4.117 -6.938 1.00 0.00 H new ATOM 0 HD2 PRO A 65 50.341 -3.978 -5.926 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.379 -2.724 -6.681 1.00 0.00 H new ATOM 272 N ALA A 66 47.218 -4.958 -1.957 1.00 0.00 N ATOM 273 CA ALA A 66 47.430 -5.476 -0.611 1.00 0.00 C ATOM 274 C ALA A 66 48.352 -6.692 -0.620 1.00 0.00 C ATOM 275 O ALA A 66 49.008 -6.991 0.376 1.00 0.00 O ATOM 276 CB ALA A 66 46.097 -5.828 0.032 1.00 0.00 C ATOM 0 H ALA A 66 46.247 -4.982 -2.269 1.00 0.00 H new ATOM 0 HA ALA A 66 47.914 -4.696 -0.024 1.00 0.00 H new ATOM 0 HB1 ALA A 66 46.268 -6.214 1.037 1.00 0.00 H new ATOM 0 HB2 ALA A 66 45.473 -4.936 0.087 1.00 0.00 H new ATOM 0 HB3 ALA A 66 45.593 -6.587 -0.567 1.00 0.00 H new ATOM 282 N THR A 67 48.401 -7.388 -1.753 1.00 0.00 N ATOM 283 CA THR A 67 49.247 -8.566 -1.888 1.00 0.00 C ATOM 284 C THR A 67 50.705 -8.173 -2.116 1.00 0.00 C ATOM 285 O THR A 67 51.586 -9.031 -2.170 1.00 0.00 O ATOM 286 CB THR A 67 48.758 -9.442 -3.042 1.00 0.00 C ATOM 287 OG1 THR A 67 48.147 -8.651 -4.047 1.00 0.00 O ATOM 288 CG2 THR A 67 47.757 -10.493 -2.613 1.00 0.00 C ATOM 0 H THR A 67 47.865 -7.155 -2.589 1.00 0.00 H new ATOM 0 HA THR A 67 49.185 -9.131 -0.958 1.00 0.00 H new ATOM 0 HB THR A 67 49.648 -9.945 -3.421 1.00 0.00 H new ATOM 0 HG1 THR A 67 48.819 -8.067 -4.457 1.00 0.00 H new ATOM 0 HG21 THR A 67 47.451 -11.079 -3.479 1.00 0.00 H new ATOM 0 HG22 THR A 67 48.214 -11.150 -1.873 1.00 0.00 H new ATOM 0 HG23 THR A 67 46.884 -10.007 -2.177 1.00 0.00 H new ATOM 296 N GLU A 68 50.955 -6.872 -2.253 1.00 0.00 N ATOM 297 CA GLU A 68 52.304 -6.376 -2.476 1.00 0.00 C ATOM 298 C GLU A 68 52.945 -5.923 -1.168 1.00 0.00 C ATOM 299 O GLU A 68 53.797 -5.035 -1.158 1.00 0.00 O ATOM 300 CB GLU A 68 52.284 -5.219 -3.477 1.00 0.00 C ATOM 301 CG GLU A 68 52.529 -5.651 -4.913 1.00 0.00 C ATOM 302 CD GLU A 68 51.582 -6.745 -5.363 1.00 0.00 C ATOM 303 OE1 GLU A 68 50.469 -6.834 -4.803 1.00 0.00 O ATOM 304 OE2 GLU A 68 51.953 -7.515 -6.275 1.00 0.00 O ATOM 0 H GLU A 68 50.239 -6.146 -2.213 1.00 0.00 H new ATOM 0 HA GLU A 68 52.900 -7.192 -2.885 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.319 -4.715 -3.418 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.042 -4.490 -3.192 1.00 0.00 H new ATOM 0 HG2 GLU A 68 52.421 -4.789 -5.571 1.00 0.00 H new ATOM 0 HG3 GLU A 68 53.556 -6.001 -5.013 1.00 0.00 H new ATOM 311 N LYS A 69 52.530 -6.539 -0.064 1.00 0.00 N ATOM 312 CA LYS A 69 53.067 -6.198 1.250 1.00 0.00 C ATOM 313 C LYS A 69 54.587 -6.311 1.262 1.00 0.00 C ATOM 314 O LYS A 69 55.266 -5.599 2.003 1.00 0.00 O ATOM 315 CB LYS A 69 52.467 -7.109 2.321 1.00 0.00 C ATOM 316 CG LYS A 69 52.737 -8.586 2.086 1.00 0.00 C ATOM 317 CD LYS A 69 52.937 -9.332 3.395 1.00 0.00 C ATOM 318 CE LYS A 69 51.644 -9.972 3.875 1.00 0.00 C ATOM 319 NZ LYS A 69 51.006 -9.185 4.967 1.00 0.00 N ATOM 0 H LYS A 69 51.825 -7.276 -0.053 1.00 0.00 H new ATOM 0 HA LYS A 69 52.796 -5.165 1.469 1.00 0.00 H new ATOM 0 HB2 LYS A 69 52.869 -6.825 3.294 1.00 0.00 H new ATOM 0 HB3 LYS A 69 51.390 -6.947 2.362 1.00 0.00 H new ATOM 0 HG2 LYS A 69 51.904 -9.027 1.539 1.00 0.00 H new ATOM 0 HG3 LYS A 69 53.624 -8.700 1.462 1.00 0.00 H new ATOM 0 HD2 LYS A 69 53.698 -10.101 3.264 1.00 0.00 H new ATOM 0 HD3 LYS A 69 53.307 -8.643 4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 69 50.951 -10.061 3.039 1.00 0.00 H new ATOM 0 HE3 LYS A 69 51.849 -10.983 4.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 50.128 -9.655 5.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 51.657 -9.122 5.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 50.787 -8.228 4.623 1.00 0.00 H new ATOM 333 N GLN A 70 55.115 -7.208 0.436 1.00 0.00 N ATOM 334 CA GLN A 70 56.556 -7.410 0.350 1.00 0.00 C ATOM 335 C GLN A 70 57.227 -6.215 -0.316 1.00 0.00 C ATOM 336 O GLN A 70 58.306 -5.784 0.095 1.00 0.00 O ATOM 337 CB GLN A 70 56.870 -8.688 -0.430 1.00 0.00 C ATOM 338 CG GLN A 70 56.262 -9.939 0.184 1.00 0.00 C ATOM 339 CD GLN A 70 57.282 -11.042 0.391 1.00 0.00 C ATOM 340 OE1 GLN A 70 57.262 -12.060 -0.300 1.00 0.00 O ATOM 341 NE2 GLN A 70 58.181 -10.845 1.349 1.00 0.00 N ATOM 0 H GLN A 70 54.567 -7.806 -0.183 1.00 0.00 H new ATOM 0 HA GLN A 70 56.947 -7.510 1.363 1.00 0.00 H new ATOM 0 HB2 GLN A 70 56.505 -8.580 -1.451 1.00 0.00 H new ATOM 0 HB3 GLN A 70 57.951 -8.811 -0.490 1.00 0.00 H new ATOM 0 HG2 GLN A 70 55.807 -9.685 1.142 1.00 0.00 H new ATOM 0 HG3 GLN A 70 55.463 -10.304 -0.461 1.00 0.00 H new ATOM 0 HE21 GLN A 70 58.161 -9.986 1.898 1.00 0.00 H new ATOM 0 HE22 GLN A 70 58.891 -11.553 1.535 1.00 0.00 H new ATOM 350 N ILE A 71 56.579 -5.684 -1.345 1.00 0.00 N ATOM 351 CA ILE A 71 57.104 -4.535 -2.071 1.00 0.00 C ATOM 352 C ILE A 71 56.868 -3.245 -1.296 1.00 0.00 C ATOM 353 O ILE A 71 57.658 -2.307 -1.379 1.00 0.00 O ATOM 354 CB ILE A 71 56.465 -4.409 -3.465 1.00 0.00 C ATOM 355 CG1 ILE A 71 56.533 -5.748 -4.201 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.158 -3.318 -4.269 1.00 0.00 C ATOM 357 CD1 ILE A 71 55.951 -5.700 -5.595 1.00 0.00 C ATOM 0 H ILE A 71 55.687 -6.032 -1.696 1.00 0.00 H new ATOM 0 HA ILE A 71 58.176 -4.696 -2.187 1.00 0.00 H new ATOM 0 HB ILE A 71 55.417 -4.133 -3.347 1.00 0.00 H new ATOM 0 HG12 ILE A 71 57.573 -6.068 -4.261 1.00 0.00 H new ATOM 0 HG13 ILE A 71 56.001 -6.501 -3.619 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.695 -3.241 -5.253 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.063 -2.366 -3.747 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.213 -3.565 -4.383 1.00 0.00 H new ATOM 0 HD11 ILE A 71 56.033 -6.684 -6.058 1.00 0.00 H new ATOM 0 HD12 ILE A 71 54.902 -5.410 -5.541 1.00 0.00 H new ATOM 0 HD13 ILE A 71 56.498 -4.971 -6.193 1.00 0.00 H new ATOM 369 N PHE A 72 55.776 -3.207 -0.540 1.00 0.00 N ATOM 370 CA PHE A 72 55.440 -2.033 0.255 1.00 0.00 C ATOM 371 C PHE A 72 56.415 -1.877 1.417 1.00 0.00 C ATOM 372 O PHE A 72 56.766 -0.761 1.804 1.00 0.00 O ATOM 373 CB PHE A 72 54.004 -2.141 0.779 1.00 0.00 C ATOM 374 CG PHE A 72 53.649 -1.096 1.801 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.878 0.247 1.547 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.089 -1.458 3.015 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.554 1.209 2.486 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.762 -0.502 3.957 1.00 0.00 C ATOM 379 CZ PHE A 72 52.995 0.834 3.692 1.00 0.00 C ATOM 0 H PHE A 72 55.110 -3.975 -0.461 1.00 0.00 H new ATOM 0 HA PHE A 72 55.516 -1.151 -0.381 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.314 -2.063 -0.061 1.00 0.00 H new ATOM 0 HB3 PHE A 72 53.861 -3.128 1.218 1.00 0.00 H new ATOM 0 HD1 PHE A 72 54.314 0.546 0.605 1.00 0.00 H new ATOM 0 HD2 PHE A 72 52.906 -2.501 3.228 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.738 2.252 2.277 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.325 -0.798 4.899 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.740 1.584 4.427 1.00 0.00 H new ATOM 389 N GLU A 73 56.861 -3.006 1.959 1.00 0.00 N ATOM 390 CA GLU A 73 57.801 -2.998 3.067 1.00 0.00 C ATOM 391 C GLU A 73 59.192 -2.666 2.560 1.00 0.00 C ATOM 392 O GLU A 73 59.919 -1.885 3.173 1.00 0.00 O ATOM 393 CB GLU A 73 57.807 -4.357 3.773 1.00 0.00 C ATOM 394 CG GLU A 73 57.084 -4.350 5.111 1.00 0.00 C ATOM 395 CD GLU A 73 57.917 -3.739 6.220 1.00 0.00 C ATOM 396 OE1 GLU A 73 57.906 -2.498 6.355 1.00 0.00 O ATOM 397 OE2 GLU A 73 58.581 -4.502 6.953 1.00 0.00 O ATOM 0 H GLU A 73 56.585 -3.937 1.647 1.00 0.00 H new ATOM 0 HA GLU A 73 57.492 -2.238 3.784 1.00 0.00 H new ATOM 0 HB2 GLU A 73 57.342 -5.098 3.122 1.00 0.00 H new ATOM 0 HB3 GLU A 73 58.839 -4.672 3.928 1.00 0.00 H new ATOM 0 HG2 GLU A 73 56.152 -3.794 5.013 1.00 0.00 H new ATOM 0 HG3 GLU A 73 56.819 -5.372 5.382 1.00 0.00 H new ATOM 404 N ASP A 74 59.547 -3.257 1.427 1.00 0.00 N ATOM 405 CA ASP A 74 60.847 -3.016 0.826 1.00 0.00 C ATOM 406 C ASP A 74 60.920 -1.604 0.261 1.00 0.00 C ATOM 407 O ASP A 74 61.940 -0.919 0.380 1.00 0.00 O ATOM 408 CB ASP A 74 61.125 -4.041 -0.275 1.00 0.00 C ATOM 409 CG ASP A 74 62.569 -4.504 -0.284 1.00 0.00 C ATOM 410 OD1 ASP A 74 63.465 -3.650 -0.450 1.00 0.00 O ATOM 411 OD2 ASP A 74 62.803 -5.720 -0.122 1.00 0.00 O ATOM 0 H ASP A 74 58.953 -3.905 0.909 1.00 0.00 H new ATOM 0 HA ASP A 74 61.608 -3.120 1.600 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.471 -4.902 -0.139 1.00 0.00 H new ATOM 0 HB3 ASP A 74 60.880 -3.605 -1.244 1.00 0.00 H new ATOM 416 N HIS A 75 59.823 -1.171 -0.351 1.00 0.00 N ATOM 417 CA HIS A 75 59.744 0.159 -0.935 1.00 0.00 C ATOM 418 C HIS A 75 60.003 1.222 0.123 1.00 0.00 C ATOM 419 O HIS A 75 60.892 2.061 -0.025 1.00 0.00 O ATOM 420 CB HIS A 75 58.374 0.374 -1.575 1.00 0.00 C ATOM 421 CG HIS A 75 58.221 1.722 -2.197 1.00 0.00 C ATOM 422 ND1 HIS A 75 58.028 1.931 -3.546 1.00 0.00 N ATOM 423 CD2 HIS A 75 58.249 2.952 -1.628 1.00 0.00 C ATOM 424 CE1 HIS A 75 57.949 3.253 -3.748 1.00 0.00 C ATOM 425 NE2 HIS A 75 58.078 3.908 -2.613 1.00 0.00 N ATOM 0 H HIS A 75 58.974 -1.726 -0.455 1.00 0.00 H new ATOM 0 HA HIS A 75 60.509 0.244 -1.706 1.00 0.00 H new ATOM 0 HB2 HIS A 75 58.211 -0.390 -2.335 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.601 0.240 -0.818 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.958 1.208 -4.262 1.00 0.00 H new ATOM 0 HD2 HIS A 75 58.383 3.153 -0.575 1.00 0.00 H new ATOM 0 HE1 HIS A 75 57.800 3.718 -4.711 1.00 0.00 H new ATOM 433 N VAL A 76 59.228 1.167 1.196 1.00 0.00 N ATOM 434 CA VAL A 76 59.377 2.112 2.292 1.00 0.00 C ATOM 435 C VAL A 76 60.769 1.993 2.898 1.00 0.00 C ATOM 436 O VAL A 76 61.375 2.985 3.311 1.00 0.00 O ATOM 437 CB VAL A 76 58.324 1.862 3.388 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.431 2.907 4.489 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.926 1.850 2.789 1.00 0.00 C ATOM 0 H VAL A 76 58.489 0.477 1.331 1.00 0.00 H new ATOM 0 HA VAL A 76 59.233 3.115 1.891 1.00 0.00 H new ATOM 0 HB VAL A 76 58.516 0.885 3.832 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.678 2.710 5.252 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.423 2.862 4.938 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.269 3.899 4.066 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.194 1.672 3.577 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.724 2.811 2.317 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.856 1.058 2.044 1.00 0.00 H new ATOM 449 N PHE A 77 61.279 0.766 2.928 1.00 0.00 N ATOM 450 CA PHE A 77 62.608 0.505 3.465 1.00 0.00 C ATOM 451 C PHE A 77 63.640 1.348 2.736 1.00 0.00 C ATOM 452 O PHE A 77 64.594 1.839 3.338 1.00 0.00 O ATOM 453 CB PHE A 77 62.961 -0.978 3.339 1.00 0.00 C ATOM 454 CG PHE A 77 63.869 -1.473 4.430 1.00 0.00 C ATOM 455 CD1 PHE A 77 63.447 -1.483 5.750 1.00 0.00 C ATOM 456 CD2 PHE A 77 65.143 -1.928 4.133 1.00 0.00 C ATOM 457 CE1 PHE A 77 64.280 -1.937 6.754 1.00 0.00 C ATOM 458 CE2 PHE A 77 65.981 -2.383 5.134 1.00 0.00 C ATOM 459 CZ PHE A 77 65.548 -2.388 6.446 1.00 0.00 C ATOM 0 H PHE A 77 60.792 -0.062 2.587 1.00 0.00 H new ATOM 0 HA PHE A 77 62.610 0.772 4.522 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.042 -1.564 3.348 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.439 -1.149 2.374 1.00 0.00 H new ATOM 0 HD1 PHE A 77 62.456 -1.132 5.996 1.00 0.00 H new ATOM 0 HD2 PHE A 77 65.485 -1.927 3.109 1.00 0.00 H new ATOM 0 HE1 PHE A 77 63.940 -1.939 7.779 1.00 0.00 H new ATOM 0 HE2 PHE A 77 66.973 -2.734 4.891 1.00 0.00 H new ATOM 0 HZ PHE A 77 66.200 -2.744 7.229 1.00 0.00 H new ATOM 469 N CYS A 78 63.434 1.523 1.436 1.00 0.00 N ATOM 470 CA CYS A 78 64.346 2.321 0.633 1.00 0.00 C ATOM 471 C CYS A 78 64.330 3.762 1.102 1.00 0.00 C ATOM 472 O CYS A 78 65.379 4.358 1.340 1.00 0.00 O ATOM 473 CB CYS A 78 63.989 2.235 -0.853 1.00 0.00 C ATOM 474 SG CYS A 78 64.593 0.742 -1.672 1.00 0.00 S ATOM 0 H CYS A 78 62.649 1.125 0.920 1.00 0.00 H new ATOM 0 HA CYS A 78 65.352 1.922 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.905 2.281 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 78 64.396 3.107 -1.365 1.00 0.00 H new ATOM 0 HG CYS A 78 64.240 0.760 -2.923 1.00 0.00 H new ATOM 480 N HIS A 79 63.136 4.306 1.279 1.00 0.00 N ATOM 481 CA HIS A 79 63.007 5.667 1.771 1.00 0.00 C ATOM 482 C HIS A 79 63.587 5.746 3.179 1.00 0.00 C ATOM 483 O HIS A 79 63.886 6.828 3.683 1.00 0.00 O ATOM 484 CB HIS A 79 61.543 6.106 1.790 1.00 0.00 C ATOM 485 CG HIS A 79 60.948 6.287 0.430 1.00 0.00 C ATOM 486 ND1 HIS A 79 61.137 7.405 -0.352 1.00 0.00 N ATOM 487 CD2 HIS A 79 60.134 5.469 -0.278 1.00 0.00 C ATOM 488 CE1 HIS A 79 60.442 7.235 -1.485 1.00 0.00 C ATOM 489 NE2 HIS A 79 59.815 6.074 -1.489 1.00 0.00 N ATOM 0 H HIS A 79 62.252 3.832 1.092 1.00 0.00 H new ATOM 0 HA HIS A 79 63.553 6.334 1.104 1.00 0.00 H new ATOM 0 HB2 HIS A 79 60.959 5.365 2.336 1.00 0.00 H new ATOM 0 HB3 HIS A 79 61.462 7.044 2.339 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.787 4.499 0.047 1.00 0.00 H new ATOM 0 HE1 HIS A 79 60.400 7.954 -2.290 1.00 0.00 H new ATOM 0 HE2 HIS A 79 59.220 5.698 -2.227 1.00 0.00 H new ATOM 497 N SER A 80 63.747 4.577 3.805 1.00 0.00 N ATOM 498 CA SER A 80 64.295 4.497 5.152 1.00 0.00 C ATOM 499 C SER A 80 65.809 4.683 5.142 1.00 0.00 C ATOM 500 O SER A 80 66.420 4.938 6.180 1.00 0.00 O ATOM 501 CB SER A 80 63.936 3.154 5.793 1.00 0.00 C ATOM 502 OG SER A 80 63.188 3.341 6.982 1.00 0.00 O ATOM 0 H SER A 80 63.503 3.675 3.396 1.00 0.00 H new ATOM 0 HA SER A 80 63.856 5.302 5.741 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.361 2.553 5.088 1.00 0.00 H new ATOM 0 HB3 SER A 80 64.847 2.599 6.016 1.00 0.00 H new ATOM 0 HG SER A 80 62.969 2.469 7.372 1.00 0.00 H new ATOM 508 N LEU A 81 66.412 4.546 3.966 1.00 0.00 N ATOM 509 CA LEU A 81 67.853 4.690 3.828 1.00 0.00 C ATOM 510 C LEU A 81 68.269 6.158 3.858 1.00 0.00 C ATOM 511 O LEU A 81 68.197 6.814 4.897 1.00 0.00 O ATOM 512 CB LEU A 81 68.317 4.035 2.535 1.00 0.00 C ATOM 513 CG LEU A 81 67.906 2.577 2.403 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.715 2.202 0.942 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.937 1.670 3.059 1.00 0.00 C ATOM 0 H LEU A 81 65.923 4.335 3.096 1.00 0.00 H new ATOM 0 HA LEU A 81 68.328 4.192 4.673 1.00 0.00 H new ATOM 0 HB2 LEU A 81 67.914 4.594 1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 81 69.403 4.104 2.473 1.00 0.00 H new ATOM 0 HG LEU A 81 66.954 2.442 2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 81 67.421 1.155 0.871 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.937 2.828 0.504 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.650 2.354 0.402 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.626 0.631 2.955 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.904 1.810 2.576 1.00 0.00 H new ATOM 0 HD23 LEU A 81 69.020 1.919 4.117 1.00 0.00 H new