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 -176:sc= -3.37! USER MOD Set 1.2: A 60 CYS SG : rot -50:sc= -1.5 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -1.44 K(o=-12,f=-16) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -5.91! C(o=-12!,f=-19!) USER MOD Single : A 54 CYS SG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -5.02 X(o=-5,f=-5!) USER MOD Single : A 62 LYS NZ :NH3+ 145:sc= -0.418 (180deg=-1.53!) USER MOD Single : A 67 THR OG1 : rot 84:sc= 0.373 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= -0.291 X(o=-0.29,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 43.246 -5.270 1.959 1.00 0.00 N ATOM 69 CA LEU A 53 43.518 -5.870 0.658 1.00 0.00 C ATOM 70 C LEU A 53 44.564 -5.068 -0.112 1.00 0.00 C ATOM 71 O LEU A 53 44.661 -5.172 -1.335 1.00 0.00 O ATOM 72 CB LEU A 53 42.230 -5.967 -0.160 1.00 0.00 C ATOM 73 CG LEU A 53 42.206 -7.087 -1.203 1.00 0.00 C ATOM 74 CD1 LEU A 53 40.843 -7.761 -1.235 1.00 0.00 C ATOM 75 CD2 LEU A 53 42.565 -6.543 -2.578 1.00 0.00 C ATOM 0 HA LEU A 53 43.912 -6.872 0.827 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.394 -6.111 0.524 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.067 -5.016 -0.667 1.00 0.00 H new ATOM 0 HG LEU A 53 42.950 -7.833 -0.922 1.00 0.00 H new ATOM 0 HD11 LEU A 53 40.847 -8.554 -1.983 1.00 0.00 H new ATOM 0 HD12 LEU A 53 40.625 -8.187 -0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.079 -7.026 -1.490 1.00 0.00 H new ATOM 0 HD21 LEU A 53 42.543 -7.353 -3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 53 41.845 -5.777 -2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 53 43.564 -6.109 -2.548 1.00 0.00 H new ATOM 87 N CYS A 54 45.348 -4.269 0.609 1.00 0.00 N ATOM 88 CA CYS A 54 46.388 -3.451 -0.008 1.00 0.00 C ATOM 89 C CYS A 54 47.101 -2.603 1.041 1.00 0.00 C ATOM 90 O CYS A 54 46.848 -2.736 2.238 1.00 0.00 O ATOM 91 CB CYS A 54 45.789 -2.547 -1.087 1.00 0.00 C ATOM 92 SG CYS A 54 44.440 -1.494 -0.503 1.00 0.00 S ATOM 0 H CYS A 54 45.282 -4.171 1.622 1.00 0.00 H new ATOM 0 HA CYS A 54 47.114 -4.120 -0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 54 46.578 -1.915 -1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 54 45.423 -3.168 -1.904 1.00 0.00 H new ATOM 0 HG CYS A 54 44.001 -0.766 -1.486 1.00 0.00 H new ATOM 98 N PHE A 55 47.989 -1.729 0.582 1.00 0.00 N ATOM 99 CA PHE A 55 48.737 -0.854 1.475 1.00 0.00 C ATOM 100 C PHE A 55 48.975 0.501 0.823 1.00 0.00 C ATOM 101 O PHE A 55 48.641 0.706 -0.344 1.00 0.00 O ATOM 102 CB PHE A 55 50.072 -1.496 1.852 1.00 0.00 C ATOM 103 CG PHE A 55 49.936 -2.649 2.807 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.413 -2.455 4.075 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.330 -3.924 2.435 1.00 0.00 C ATOM 106 CE1 PHE A 55 49.285 -3.512 4.954 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.205 -4.986 3.312 1.00 0.00 C ATOM 108 CZ PHE A 55 49.681 -4.779 4.573 1.00 0.00 C ATOM 0 H PHE A 55 48.209 -1.608 -0.407 1.00 0.00 H new ATOM 0 HA PHE A 55 48.149 -0.705 2.380 1.00 0.00 H new ATOM 0 HB2 PHE A 55 50.568 -1.842 0.945 1.00 0.00 H new ATOM 0 HB3 PHE A 55 50.717 -0.739 2.299 1.00 0.00 H new ATOM 0 HD1 PHE A 55 49.102 -1.466 4.379 1.00 0.00 H new ATOM 0 HD2 PHE A 55 50.739 -4.090 1.449 1.00 0.00 H new ATOM 0 HE1 PHE A 55 48.875 -3.348 5.940 1.00 0.00 H new ATOM 0 HE2 PHE A 55 50.517 -5.975 3.011 1.00 0.00 H new ATOM 0 HZ PHE A 55 49.581 -5.606 5.260 1.00 0.00 H new ATOM 118 N ASN A 56 49.550 1.428 1.580 1.00 0.00 N ATOM 119 CA ASN A 56 49.825 2.764 1.067 1.00 0.00 C ATOM 120 C ASN A 56 51.066 3.358 1.726 1.00 0.00 C ATOM 121 O ASN A 56 51.179 3.382 2.952 1.00 0.00 O ATOM 122 CB ASN A 56 48.620 3.679 1.301 1.00 0.00 C ATOM 123 CG ASN A 56 47.898 4.024 0.014 1.00 0.00 C ATOM 124 OD1 ASN A 56 48.042 5.125 -0.518 1.00 0.00 O ATOM 125 ND2 ASN A 56 47.112 3.082 -0.495 1.00 0.00 N ATOM 0 H ASN A 56 49.834 1.280 2.548 1.00 0.00 H new ATOM 0 HA ASN A 56 50.011 2.684 -0.004 1.00 0.00 H new ATOM 0 HB2 ASN A 56 47.925 3.192 1.985 1.00 0.00 H new ATOM 0 HB3 ASN A 56 48.953 4.597 1.785 1.00 0.00 H new ATOM 0 HD21 ASN A 56 46.599 3.258 -1.359 1.00 0.00 H new ATOM 0 HD22 ASN A 56 47.021 2.183 -0.022 1.00 0.00 H new ATOM 132 N CYS A 57 51.992 3.844 0.905 1.00 0.00 N ATOM 133 CA CYS A 57 53.218 4.445 1.412 1.00 0.00 C ATOM 134 C CYS A 57 52.928 5.831 1.990 1.00 0.00 C ATOM 135 O CYS A 57 52.553 6.748 1.260 1.00 0.00 O ATOM 136 CB CYS A 57 54.264 4.542 0.295 1.00 0.00 C ATOM 137 SG CYS A 57 55.740 5.520 0.731 1.00 0.00 S ATOM 0 H CYS A 57 51.916 3.833 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 57 53.615 3.812 2.206 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.578 3.535 0.019 1.00 0.00 H new ATOM 0 HB3 CYS A 57 53.798 4.983 -0.586 1.00 0.00 H new ATOM 0 HG CYS A 57 56.523 5.609 -0.303 1.00 0.00 H new ATOM 142 N PRO A 58 53.087 6.000 3.316 1.00 0.00 N ATOM 143 CA PRO A 58 52.827 7.279 3.983 1.00 0.00 C ATOM 144 C PRO A 58 53.857 8.353 3.643 1.00 0.00 C ATOM 145 O PRO A 58 53.654 9.530 3.944 1.00 0.00 O ATOM 146 CB PRO A 58 52.900 6.927 5.470 1.00 0.00 C ATOM 147 CG PRO A 58 53.785 5.731 5.531 1.00 0.00 C ATOM 148 CD PRO A 58 53.520 4.958 4.268 1.00 0.00 C ATOM 0 HA PRO A 58 51.872 7.702 3.671 1.00 0.00 H new ATOM 0 HB2 PRO A 58 53.309 7.752 6.053 1.00 0.00 H new ATOM 0 HB3 PRO A 58 51.912 6.710 5.875 1.00 0.00 H new ATOM 0 HG2 PRO A 58 54.833 6.023 5.598 1.00 0.00 H new ATOM 0 HG3 PRO A 58 53.566 5.127 6.412 1.00 0.00 H new ATOM 0 HD2 PRO A 58 54.413 4.440 3.919 1.00 0.00 H new ATOM 0 HD3 PRO A 58 52.749 4.201 4.414 1.00 0.00 H new ATOM 156 N ILE A 59 54.966 7.953 3.026 1.00 0.00 N ATOM 157 CA ILE A 59 56.011 8.904 2.669 1.00 0.00 C ATOM 158 C ILE A 59 55.643 9.704 1.422 1.00 0.00 C ATOM 159 O ILE A 59 55.664 10.935 1.445 1.00 0.00 O ATOM 160 CB ILE A 59 57.364 8.206 2.442 1.00 0.00 C ATOM 161 CG1 ILE A 59 57.693 7.284 3.619 1.00 0.00 C ATOM 162 CG2 ILE A 59 58.462 9.242 2.250 1.00 0.00 C ATOM 163 CD1 ILE A 59 57.585 5.812 3.286 1.00 0.00 C ATOM 0 H ILE A 59 55.162 6.986 2.766 1.00 0.00 H new ATOM 0 HA ILE A 59 56.104 9.587 3.513 1.00 0.00 H new ATOM 0 HB ILE A 59 57.298 7.598 1.539 1.00 0.00 H new ATOM 0 HG12 ILE A 59 58.705 7.496 3.964 1.00 0.00 H new ATOM 0 HG13 ILE A 59 57.020 7.511 4.446 1.00 0.00 H new ATOM 0 HG21 ILE A 59 59.415 8.737 2.090 1.00 0.00 H new ATOM 0 HG22 ILE A 59 58.230 9.862 1.384 1.00 0.00 H new ATOM 0 HG23 ILE A 59 58.529 9.870 3.138 1.00 0.00 H new ATOM 0 HD11 ILE A 59 57.832 5.220 4.167 1.00 0.00 H new ATOM 0 HD12 ILE A 59 56.567 5.584 2.970 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.278 5.569 2.480 1.00 0.00 H new ATOM 175 N CYS A 60 55.301 9.015 0.334 1.00 0.00 N ATOM 176 CA CYS A 60 54.931 9.704 -0.902 1.00 0.00 C ATOM 177 C CYS A 60 53.450 9.506 -1.240 1.00 0.00 C ATOM 178 O CYS A 60 52.935 10.121 -2.174 1.00 0.00 O ATOM 179 CB CYS A 60 55.815 9.250 -2.065 1.00 0.00 C ATOM 180 SG CYS A 60 55.481 7.562 -2.651 1.00 0.00 S ATOM 0 H CYS A 60 55.272 7.997 0.282 1.00 0.00 H new ATOM 0 HA CYS A 60 55.092 10.770 -0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 60 55.684 9.942 -2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 60 56.859 9.315 -1.758 1.00 0.00 H new ATOM 0 HG CYS A 60 55.465 6.746 -1.639 1.00 0.00 H new ATOM 185 N ASP A 61 52.767 8.659 -0.468 1.00 0.00 N ATOM 186 CA ASP A 61 51.342 8.395 -0.670 1.00 0.00 C ATOM 187 C ASP A 61 51.104 7.402 -1.803 1.00 0.00 C ATOM 188 O ASP A 61 50.135 7.524 -2.552 1.00 0.00 O ATOM 189 CB ASP A 61 50.582 9.695 -0.948 1.00 0.00 C ATOM 190 CG ASP A 61 49.237 9.741 -0.246 1.00 0.00 C ATOM 191 OD1 ASP A 61 48.430 8.810 -0.449 1.00 0.00 O ATOM 192 OD2 ASP A 61 48.993 10.708 0.506 1.00 0.00 O ATOM 0 H ASP A 61 53.181 8.142 0.307 1.00 0.00 H new ATOM 0 HA ASP A 61 50.965 7.952 0.252 1.00 0.00 H new ATOM 0 HB2 ASP A 61 51.187 10.542 -0.625 1.00 0.00 H new ATOM 0 HB3 ASP A 61 50.432 9.802 -2.022 1.00 0.00 H new ATOM 197 N LYS A 62 51.983 6.413 -1.919 1.00 0.00 N ATOM 198 CA LYS A 62 51.847 5.398 -2.957 1.00 0.00 C ATOM 199 C LYS A 62 50.885 4.299 -2.511 1.00 0.00 C ATOM 200 O LYS A 62 50.317 4.366 -1.422 1.00 0.00 O ATOM 201 CB LYS A 62 53.208 4.788 -3.304 1.00 0.00 C ATOM 202 CG LYS A 62 53.295 4.271 -4.732 1.00 0.00 C ATOM 203 CD LYS A 62 54.440 4.917 -5.495 1.00 0.00 C ATOM 204 CE LYS A 62 54.168 4.950 -6.991 1.00 0.00 C ATOM 205 NZ LYS A 62 52.819 5.499 -7.299 1.00 0.00 N ATOM 0 H LYS A 62 52.793 6.293 -1.311 1.00 0.00 H new ATOM 0 HA LYS A 62 51.444 5.881 -3.847 1.00 0.00 H new ATOM 0 HB2 LYS A 62 53.983 5.538 -3.150 1.00 0.00 H new ATOM 0 HB3 LYS A 62 53.416 3.969 -2.616 1.00 0.00 H new ATOM 0 HG2 LYS A 62 53.430 3.189 -4.720 1.00 0.00 H new ATOM 0 HG3 LYS A 62 52.356 4.469 -5.249 1.00 0.00 H new ATOM 0 HD2 LYS A 62 54.594 5.933 -5.130 1.00 0.00 H new ATOM 0 HD3 LYS A 62 55.361 4.367 -5.304 1.00 0.00 H new ATOM 0 HE2 LYS A 62 54.928 5.556 -7.485 1.00 0.00 H new ATOM 0 HE3 LYS A 62 54.251 3.942 -7.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 52.860 6.044 -8.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 52.142 4.717 -7.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 52.511 6.120 -6.523 1.00 0.00 H new ATOM 219 N ILE A 63 50.706 3.289 -3.358 1.00 0.00 N ATOM 220 CA ILE A 63 49.813 2.180 -3.045 1.00 0.00 C ATOM 221 C ILE A 63 50.396 0.851 -3.516 1.00 0.00 C ATOM 222 O ILE A 63 51.144 0.800 -4.492 1.00 0.00 O ATOM 223 CB ILE A 63 48.429 2.374 -3.690 1.00 0.00 C ATOM 224 CG1 ILE A 63 47.903 3.784 -3.412 1.00 0.00 C ATOM 225 CG2 ILE A 63 47.452 1.327 -3.174 1.00 0.00 C ATOM 226 CD1 ILE A 63 48.181 4.764 -4.532 1.00 0.00 C ATOM 0 H ILE A 63 51.167 3.217 -4.265 1.00 0.00 H new ATOM 0 HA ILE A 63 49.703 2.162 -1.961 1.00 0.00 H new ATOM 0 HB ILE A 63 48.528 2.251 -4.768 1.00 0.00 H new ATOM 0 HG12 ILE A 63 46.828 3.735 -3.241 1.00 0.00 H new ATOM 0 HG13 ILE A 63 48.355 4.157 -2.493 1.00 0.00 H new ATOM 0 HG21 ILE A 63 46.478 1.478 -3.639 1.00 0.00 H new ATOM 0 HG22 ILE A 63 47.822 0.332 -3.420 1.00 0.00 H new ATOM 0 HG23 ILE A 63 47.356 1.421 -2.092 1.00 0.00 H new ATOM 0 HD11 ILE A 63 47.781 5.743 -4.267 1.00 0.00 H new ATOM 0 HD12 ILE A 63 49.257 4.842 -4.688 1.00 0.00 H new ATOM 0 HD13 ILE A 63 47.706 4.414 -5.448 1.00 0.00 H new ATOM 238 N PHE A 64 50.046 -0.223 -2.815 1.00 0.00 N ATOM 239 CA PHE A 64 50.530 -1.556 -3.160 1.00 0.00 C ATOM 240 C PHE A 64 49.512 -2.624 -2.761 1.00 0.00 C ATOM 241 O PHE A 64 48.992 -2.604 -1.647 1.00 0.00 O ATOM 242 CB PHE A 64 51.862 -1.835 -2.459 1.00 0.00 C ATOM 243 CG PHE A 64 53.013 -1.042 -3.006 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.219 0.268 -2.607 1.00 0.00 C ATOM 245 CD2 PHE A 64 53.892 -1.609 -3.913 1.00 0.00 C ATOM 246 CE1 PHE A 64 54.281 0.999 -3.103 1.00 0.00 C ATOM 247 CE2 PHE A 64 54.957 -0.885 -4.413 1.00 0.00 C ATOM 248 CZ PHE A 64 55.151 0.422 -4.008 1.00 0.00 C ATOM 0 H PHE A 64 49.428 -0.196 -2.004 1.00 0.00 H new ATOM 0 HA PHE A 64 50.674 -1.593 -4.240 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.755 -1.617 -1.396 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.091 -2.897 -2.545 1.00 0.00 H new ATOM 0 HD1 PHE A 64 52.542 0.723 -1.900 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.743 -2.630 -4.233 1.00 0.00 H new ATOM 0 HE1 PHE A 64 54.431 2.020 -2.784 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.637 -1.339 -5.119 1.00 0.00 H new ATOM 0 HZ PHE A 64 55.981 0.992 -4.398 1.00 0.00 H new ATOM 258 N PRO A 65 49.217 -3.579 -3.661 1.00 0.00 N ATOM 259 CA PRO A 65 48.261 -4.652 -3.373 1.00 0.00 C ATOM 260 C PRO A 65 48.705 -5.508 -2.191 1.00 0.00 C ATOM 261 O PRO A 65 49.899 -5.647 -1.926 1.00 0.00 O ATOM 262 CB PRO A 65 48.232 -5.480 -4.663 1.00 0.00 C ATOM 263 CG PRO A 65 49.479 -5.116 -5.395 1.00 0.00 C ATOM 264 CD PRO A 65 49.790 -3.697 -5.012 1.00 0.00 C ATOM 0 HA PRO A 65 47.282 -4.261 -3.095 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.202 -6.547 -4.444 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.347 -5.252 -5.257 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.298 -5.781 -5.123 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.339 -5.207 -6.472 1.00 0.00 H new ATOM 0 HD2 PRO A 65 50.863 -3.506 -5.012 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.339 -2.985 -5.704 1.00 0.00 H new ATOM 272 N ALA A 66 47.735 -6.068 -1.478 1.00 0.00 N ATOM 273 CA ALA A 66 48.021 -6.898 -0.314 1.00 0.00 C ATOM 274 C ALA A 66 48.944 -8.064 -0.662 1.00 0.00 C ATOM 275 O ALA A 66 49.620 -8.611 0.209 1.00 0.00 O ATOM 276 CB ALA A 66 46.725 -7.417 0.290 1.00 0.00 C ATOM 0 H ALA A 66 46.742 -5.962 -1.686 1.00 0.00 H new ATOM 0 HA ALA A 66 48.537 -6.276 0.417 1.00 0.00 H new ATOM 0 HB1 ALA A 66 46.951 -8.036 1.159 1.00 0.00 H new ATOM 0 HB2 ALA A 66 46.103 -6.575 0.595 1.00 0.00 H new ATOM 0 HB3 ALA A 66 46.191 -8.012 -0.451 1.00 0.00 H new ATOM 282 N THR A 67 48.967 -8.442 -1.936 1.00 0.00 N ATOM 283 CA THR A 67 49.806 -9.544 -2.390 1.00 0.00 C ATOM 284 C THR A 67 51.255 -9.101 -2.546 1.00 0.00 C ATOM 285 O THR A 67 52.173 -9.921 -2.498 1.00 0.00 O ATOM 286 CB THR A 67 49.285 -10.094 -3.718 1.00 0.00 C ATOM 287 OG1 THR A 67 48.604 -9.087 -4.446 1.00 0.00 O ATOM 288 CG2 THR A 67 48.336 -11.262 -3.552 1.00 0.00 C ATOM 0 H THR A 67 48.414 -8.001 -2.672 1.00 0.00 H new ATOM 0 HA THR A 67 49.766 -10.330 -1.636 1.00 0.00 H new ATOM 0 HB THR A 67 50.169 -10.439 -4.254 1.00 0.00 H new ATOM 0 HG1 THR A 67 49.252 -8.557 -4.956 1.00 0.00 H new ATOM 0 HG21 THR A 67 48.004 -11.603 -4.533 1.00 0.00 H new ATOM 0 HG22 THR A 67 48.847 -12.076 -3.038 1.00 0.00 H new ATOM 0 HG23 THR A 67 47.472 -10.949 -2.966 1.00 0.00 H new ATOM 296 N GLU A 68 51.456 -7.802 -2.744 1.00 0.00 N ATOM 297 CA GLU A 68 52.794 -7.262 -2.918 1.00 0.00 C ATOM 298 C GLU A 68 53.303 -6.626 -1.630 1.00 0.00 C ATOM 299 O GLU A 68 54.049 -5.647 -1.664 1.00 0.00 O ATOM 300 CB GLU A 68 52.813 -6.234 -4.050 1.00 0.00 C ATOM 301 CG GLU A 68 52.998 -6.852 -5.428 1.00 0.00 C ATOM 302 CD GLU A 68 51.765 -7.592 -5.907 1.00 0.00 C ATOM 303 OE1 GLU A 68 51.347 -8.554 -5.228 1.00 0.00 O ATOM 304 OE2 GLU A 68 51.217 -7.211 -6.963 1.00 0.00 O ATOM 0 H GLU A 68 50.710 -7.108 -2.787 1.00 0.00 H new ATOM 0 HA GLU A 68 53.455 -8.089 -3.177 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.879 -5.672 -4.035 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.617 -5.521 -3.869 1.00 0.00 H new ATOM 0 HG2 GLU A 68 53.247 -6.068 -6.143 1.00 0.00 H new ATOM 0 HG3 GLU A 68 53.843 -7.540 -5.403 1.00 0.00 H new ATOM 311 N LYS A 69 52.902 -7.189 -0.494 1.00 0.00 N ATOM 312 CA LYS A 69 53.328 -6.674 0.803 1.00 0.00 C ATOM 313 C LYS A 69 54.849 -6.571 0.867 1.00 0.00 C ATOM 314 O LYS A 69 55.399 -5.710 1.556 1.00 0.00 O ATOM 315 CB LYS A 69 52.818 -7.577 1.928 1.00 0.00 C ATOM 316 CG LYS A 69 53.399 -8.982 1.893 1.00 0.00 C ATOM 317 CD LYS A 69 54.688 -9.072 2.694 1.00 0.00 C ATOM 318 CE LYS A 69 54.462 -9.741 4.042 1.00 0.00 C ATOM 319 NZ LYS A 69 54.898 -11.164 4.036 1.00 0.00 N ATOM 0 H LYS A 69 52.285 -7.999 -0.445 1.00 0.00 H new ATOM 0 HA LYS A 69 52.905 -5.677 0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 69 53.057 -7.118 2.887 1.00 0.00 H new ATOM 0 HB3 LYS A 69 51.732 -7.641 1.867 1.00 0.00 H new ATOM 0 HG2 LYS A 69 52.671 -9.688 2.293 1.00 0.00 H new ATOM 0 HG3 LYS A 69 53.590 -9.272 0.860 1.00 0.00 H new ATOM 0 HD2 LYS A 69 55.431 -9.634 2.128 1.00 0.00 H new ATOM 0 HD3 LYS A 69 55.093 -8.072 2.847 1.00 0.00 H new ATOM 0 HE2 LYS A 69 55.008 -9.197 4.813 1.00 0.00 H new ATOM 0 HE3 LYS A 69 53.405 -9.686 4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 54.727 -11.583 4.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 54.359 -11.689 3.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 55.913 -11.215 3.814 1.00 0.00 H new ATOM 333 N GLN A 70 55.523 -7.456 0.138 1.00 0.00 N ATOM 334 CA GLN A 70 56.981 -7.467 0.104 1.00 0.00 C ATOM 335 C GLN A 70 57.513 -6.202 -0.557 1.00 0.00 C ATOM 336 O GLN A 70 58.439 -5.566 -0.054 1.00 0.00 O ATOM 337 CB GLN A 70 57.488 -8.701 -0.646 1.00 0.00 C ATOM 338 CG GLN A 70 58.773 -9.275 -0.074 1.00 0.00 C ATOM 339 CD GLN A 70 58.527 -10.455 0.846 1.00 0.00 C ATOM 340 OE1 GLN A 70 58.866 -11.592 0.521 1.00 0.00 O ATOM 341 NE2 GLN A 70 57.934 -10.189 2.004 1.00 0.00 N ATOM 0 H GLN A 70 55.082 -8.174 -0.437 1.00 0.00 H new ATOM 0 HA GLN A 70 57.345 -7.503 1.131 1.00 0.00 H new ATOM 0 HB2 GLN A 70 56.716 -9.470 -0.627 1.00 0.00 H new ATOM 0 HB3 GLN A 70 57.651 -8.439 -1.691 1.00 0.00 H new ATOM 0 HG2 GLN A 70 59.423 -9.586 -0.892 1.00 0.00 H new ATOM 0 HG3 GLN A 70 59.302 -8.496 0.475 1.00 0.00 H new ATOM 0 HE21 GLN A 70 57.670 -9.231 2.233 1.00 0.00 H new ATOM 0 HE22 GLN A 70 57.743 -10.943 2.664 1.00 0.00 H new ATOM 350 N ILE A 71 56.914 -5.843 -1.683 1.00 0.00 N ATOM 351 CA ILE A 71 57.317 -4.650 -2.416 1.00 0.00 C ATOM 352 C ILE A 71 56.953 -3.392 -1.635 1.00 0.00 C ATOM 353 O ILE A 71 57.644 -2.378 -1.717 1.00 0.00 O ATOM 354 CB ILE A 71 56.662 -4.595 -3.813 1.00 0.00 C ATOM 355 CG1 ILE A 71 57.045 -5.834 -4.626 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.072 -3.328 -4.549 1.00 0.00 C ATOM 357 CD1 ILE A 71 56.120 -7.011 -4.416 1.00 0.00 C ATOM 0 H ILE A 71 56.146 -6.361 -2.110 1.00 0.00 H new ATOM 0 HA ILE A 71 58.398 -4.698 -2.543 1.00 0.00 H new ATOM 0 HB ILE A 71 55.579 -4.581 -3.687 1.00 0.00 H new ATOM 0 HG12 ILE A 71 57.053 -5.574 -5.685 1.00 0.00 H new ATOM 0 HG13 ILE A 71 58.060 -6.130 -4.363 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.600 -3.309 -5.531 1.00 0.00 H new ATOM 0 HG22 ILE A 71 56.755 -2.456 -3.977 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.155 -3.310 -4.667 1.00 0.00 H new ATOM 0 HD11 ILE A 71 56.455 -7.851 -5.025 1.00 0.00 H new ATOM 0 HD12 ILE A 71 56.130 -7.298 -3.365 1.00 0.00 H new ATOM 0 HD13 ILE A 71 55.107 -6.734 -4.707 1.00 0.00 H new ATOM 369 N PHE A 72 55.866 -3.469 -0.872 1.00 0.00 N ATOM 370 CA PHE A 72 55.418 -2.337 -0.070 1.00 0.00 C ATOM 371 C PHE A 72 56.441 -2.013 1.013 1.00 0.00 C ATOM 372 O PHE A 72 56.721 -0.846 1.292 1.00 0.00 O ATOM 373 CB PHE A 72 54.057 -2.637 0.564 1.00 0.00 C ATOM 374 CG PHE A 72 53.577 -1.562 1.498 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.477 -0.248 1.069 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.230 -1.865 2.805 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.039 0.743 1.926 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.792 -0.877 3.666 1.00 0.00 C ATOM 379 CZ PHE A 72 52.697 0.428 3.227 1.00 0.00 C ATOM 0 H PHE A 72 55.281 -4.301 -0.793 1.00 0.00 H new ATOM 0 HA PHE A 72 55.316 -1.471 -0.724 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.320 -2.775 -0.227 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.119 -3.579 1.109 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.744 0.004 0.053 1.00 0.00 H new ATOM 0 HD2 PHE A 72 53.303 -2.884 3.154 1.00 0.00 H new ATOM 0 HE1 PHE A 72 52.964 1.763 1.579 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.524 -1.126 4.682 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.356 1.201 3.899 1.00 0.00 H new ATOM 389 N GLU A 73 57.008 -3.057 1.608 1.00 0.00 N ATOM 390 CA GLU A 73 58.009 -2.887 2.648 1.00 0.00 C ATOM 391 C GLU A 73 59.312 -2.404 2.035 1.00 0.00 C ATOM 392 O GLU A 73 60.054 -1.635 2.644 1.00 0.00 O ATOM 393 CB GLU A 73 58.234 -4.203 3.395 1.00 0.00 C ATOM 394 CG GLU A 73 57.041 -4.639 4.231 1.00 0.00 C ATOM 395 CD GLU A 73 57.300 -5.925 4.991 1.00 0.00 C ATOM 396 OE1 GLU A 73 57.501 -6.971 4.336 1.00 0.00 O ATOM 397 OE2 GLU A 73 57.303 -5.887 6.239 1.00 0.00 O ATOM 0 H GLU A 73 56.790 -4.028 1.386 1.00 0.00 H new ATOM 0 HA GLU A 73 57.652 -2.143 3.360 1.00 0.00 H new ATOM 0 HB2 GLU A 73 58.467 -4.986 2.673 1.00 0.00 H new ATOM 0 HB3 GLU A 73 59.103 -4.099 4.044 1.00 0.00 H new ATOM 0 HG2 GLU A 73 56.789 -3.848 4.938 1.00 0.00 H new ATOM 0 HG3 GLU A 73 56.176 -4.773 3.581 1.00 0.00 H new ATOM 404 N ASP A 74 59.577 -2.857 0.814 1.00 0.00 N ATOM 405 CA ASP A 74 60.782 -2.466 0.106 1.00 0.00 C ATOM 406 C ASP A 74 60.699 -1.003 -0.312 1.00 0.00 C ATOM 407 O ASP A 74 61.652 -0.238 -0.148 1.00 0.00 O ATOM 408 CB ASP A 74 60.996 -3.354 -1.123 1.00 0.00 C ATOM 409 CG ASP A 74 62.449 -3.743 -1.309 1.00 0.00 C ATOM 410 OD1 ASP A 74 63.219 -2.918 -1.848 1.00 0.00 O ATOM 411 OD2 ASP A 74 62.818 -4.870 -0.918 1.00 0.00 O ATOM 0 H ASP A 74 58.971 -3.495 0.298 1.00 0.00 H new ATOM 0 HA ASP A 74 61.631 -2.592 0.777 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.391 -4.255 -1.026 1.00 0.00 H new ATOM 0 HB3 ASP A 74 60.646 -2.829 -2.012 1.00 0.00 H new ATOM 416 N HIS A 75 59.544 -0.620 -0.846 1.00 0.00 N ATOM 417 CA HIS A 75 59.321 0.751 -1.281 1.00 0.00 C ATOM 418 C HIS A 75 59.574 1.718 -0.133 1.00 0.00 C ATOM 419 O HIS A 75 60.388 2.634 -0.243 1.00 0.00 O ATOM 420 CB HIS A 75 57.897 0.917 -1.809 1.00 0.00 C ATOM 421 CG HIS A 75 57.557 2.329 -2.165 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.397 2.781 -3.458 1.00 0.00 N ATOM 423 CD2 HIS A 75 57.354 3.403 -1.364 1.00 0.00 C ATOM 424 CE1 HIS A 75 57.109 4.088 -3.400 1.00 0.00 C ATOM 425 NE2 HIS A 75 57.072 4.506 -2.152 1.00 0.00 N ATOM 0 H HIS A 75 58.748 -1.242 -0.987 1.00 0.00 H new ATOM 0 HA HIS A 75 60.019 0.977 -2.087 1.00 0.00 H new ATOM 0 HB2 HIS A 75 57.768 0.287 -2.689 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.194 0.561 -1.056 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.483 2.221 -4.306 1.00 0.00 H new ATOM 0 HD2 HIS A 75 57.404 3.399 -0.285 1.00 0.00 H new ATOM 0 HE1 HIS A 75 56.931 4.715 -4.261 1.00 0.00 H new ATOM 433 N VAL A 76 58.885 1.490 0.978 1.00 0.00 N ATOM 434 CA VAL A 76 59.052 2.325 2.160 1.00 0.00 C ATOM 435 C VAL A 76 60.505 2.287 2.609 1.00 0.00 C ATOM 436 O VAL A 76 61.079 3.299 3.025 1.00 0.00 O ATOM 437 CB VAL A 76 58.146 1.850 3.313 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.310 2.744 4.535 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.693 1.808 2.866 1.00 0.00 C ATOM 0 H VAL A 76 58.207 0.736 1.085 1.00 0.00 H new ATOM 0 HA VAL A 76 58.768 3.344 1.899 1.00 0.00 H new ATOM 0 HB VAL A 76 58.448 0.841 3.592 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.661 2.389 5.335 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.347 2.716 4.870 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.040 3.768 4.276 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.068 1.470 3.693 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.379 2.805 2.557 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.590 1.119 2.028 1.00 0.00 H new ATOM 449 N PHE A 77 61.103 1.107 2.492 1.00 0.00 N ATOM 450 CA PHE A 77 62.499 0.920 2.858 1.00 0.00 C ATOM 451 C PHE A 77 63.369 1.904 2.092 1.00 0.00 C ATOM 452 O PHE A 77 64.395 2.363 2.591 1.00 0.00 O ATOM 453 CB PHE A 77 62.941 -0.517 2.568 1.00 0.00 C ATOM 454 CG PHE A 77 63.312 -1.289 3.802 1.00 0.00 C ATOM 455 CD1 PHE A 77 62.337 -1.696 4.699 1.00 0.00 C ATOM 456 CD2 PHE A 77 64.635 -1.609 4.063 1.00 0.00 C ATOM 457 CE1 PHE A 77 62.676 -2.406 5.835 1.00 0.00 C ATOM 458 CE2 PHE A 77 64.979 -2.319 5.197 1.00 0.00 C ATOM 459 CZ PHE A 77 63.998 -2.717 6.084 1.00 0.00 C ATOM 0 H PHE A 77 60.641 0.266 2.146 1.00 0.00 H new ATOM 0 HA PHE A 77 62.610 1.104 3.927 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.136 -1.039 2.050 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.795 -0.497 1.891 1.00 0.00 H new ATOM 0 HD1 PHE A 77 61.302 -1.456 4.508 1.00 0.00 H new ATOM 0 HD2 PHE A 77 65.406 -1.300 3.372 1.00 0.00 H new ATOM 0 HE1 PHE A 77 61.908 -2.717 6.527 1.00 0.00 H new ATOM 0 HE2 PHE A 77 66.013 -2.562 5.390 1.00 0.00 H new ATOM 0 HZ PHE A 77 64.265 -3.271 6.972 1.00 0.00 H new ATOM 469 N CYS A 78 62.940 2.235 0.876 1.00 0.00 N ATOM 470 CA CYS A 78 63.677 3.180 0.054 1.00 0.00 C ATOM 471 C CYS A 78 63.642 4.554 0.691 1.00 0.00 C ATOM 472 O CYS A 78 64.675 5.204 0.849 1.00 0.00 O ATOM 473 CB CYS A 78 63.112 3.227 -1.367 1.00 0.00 C ATOM 474 SG CYS A 78 64.331 2.885 -2.658 1.00 0.00 S ATOM 0 H CYS A 78 62.093 1.864 0.445 1.00 0.00 H new ATOM 0 HA CYS A 78 64.713 2.849 -0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.300 2.504 -1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 78 62.680 4.212 -1.542 1.00 0.00 H new ATOM 0 HG CYS A 78 63.758 2.946 -3.823 1.00 0.00 H new ATOM 480 N HIS A 79 62.455 4.975 1.101 1.00 0.00 N ATOM 481 CA HIS A 79 62.308 6.254 1.773 1.00 0.00 C ATOM 482 C HIS A 79 63.100 6.225 3.076 1.00 0.00 C ATOM 483 O HIS A 79 63.406 7.267 3.656 1.00 0.00 O ATOM 484 CB HIS A 79 60.838 6.550 2.068 1.00 0.00 C ATOM 485 CG HIS A 79 60.017 6.833 0.849 1.00 0.00 C ATOM 486 ND1 HIS A 79 59.973 8.055 0.214 1.00 0.00 N ATOM 487 CD2 HIS A 79 59.178 6.024 0.159 1.00 0.00 C ATOM 488 CE1 HIS A 79 59.121 7.952 -0.816 1.00 0.00 C ATOM 489 NE2 HIS A 79 58.612 6.737 -0.892 1.00 0.00 N ATOM 0 H HIS A 79 61.587 4.453 0.981 1.00 0.00 H new ATOM 0 HA HIS A 79 62.688 7.041 1.121 1.00 0.00 H new ATOM 0 HB2 HIS A 79 60.406 5.700 2.595 1.00 0.00 H new ATOM 0 HB3 HIS A 79 60.778 7.406 2.740 1.00 0.00 H new ATOM 0 HD2 HIS A 79 58.980 4.988 0.389 1.00 0.00 H new ATOM 0 HE1 HIS A 79 58.883 8.758 -1.494 1.00 0.00 H new ATOM 0 HE2 HIS A 79 57.942 6.392 -1.579 1.00 0.00 H new ATOM 497 N SER A 80 63.430 5.011 3.526 1.00 0.00 N ATOM 498 CA SER A 80 64.191 4.832 4.756 1.00 0.00 C ATOM 499 C SER A 80 65.668 5.144 4.541 1.00 0.00 C ATOM 500 O SER A 80 66.417 5.336 5.500 1.00 0.00 O ATOM 501 CB SER A 80 64.026 3.401 5.278 1.00 0.00 C ATOM 502 OG SER A 80 63.358 3.389 6.527 1.00 0.00 O ATOM 0 H SER A 80 63.180 4.142 3.055 1.00 0.00 H new ATOM 0 HA SER A 80 63.801 5.530 5.497 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.464 2.809 4.555 1.00 0.00 H new ATOM 0 HB3 SER A 80 65.005 2.933 5.381 1.00 0.00 H new ATOM 0 HG SER A 80 63.263 2.465 6.838 1.00 0.00 H new ATOM 508 N LEU A 81 66.085 5.186 3.280 1.00 0.00 N ATOM 509 CA LEU A 81 67.473 5.467 2.947 1.00 0.00 C ATOM 510 C LEU A 81 67.786 6.953 3.079 1.00 0.00 C ATOM 511 O LEU A 81 66.881 7.784 3.144 1.00 0.00 O ATOM 512 CB LEU A 81 67.774 4.988 1.533 1.00 0.00 C ATOM 513 CG LEU A 81 67.449 3.520 1.302 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.056 3.279 -0.146 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.631 2.643 1.690 1.00 0.00 C ATOM 0 H LEU A 81 65.481 5.029 2.474 1.00 0.00 H new ATOM 0 HA LEU A 81 68.107 4.930 3.652 1.00 0.00 H new ATOM 0 HB2 LEU A 81 67.206 5.592 0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 81 68.830 5.155 1.319 1.00 0.00 H new ATOM 0 HG LEU A 81 66.602 3.253 1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 81 66.828 2.223 -0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.177 3.877 -0.389 1.00 0.00 H new ATOM 0 HD13 LEU A 81 67.881 3.564 -0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.380 1.596 1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.498 2.912 1.086 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.864 2.791 2.744 1.00 0.00 H new