USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 179 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 Single : A 48 ASN : amide:sc= 0.309 X(o=0.31,f=0) USER MOD Single : A 53 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.15) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 61 SER OG : rot -122:sc= 0.378 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0944) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 LYS NZ :NH3+ -161:sc= 1.63 (180deg=1.14) USER MOD Single : A 70 CYS SG : rot -160:sc= -0.0456 USER MOD ----------------------------------------------------------------- ATOM 116 N GLU A 46 26.456 25.040 27.028 1.00 20.00 N ATOM 117 CA GLU A 46 26.345 23.630 27.408 1.00 20.00 C ATOM 118 C GLU A 46 25.033 23.022 26.894 1.00 20.00 C ATOM 119 O GLU A 46 24.137 23.730 26.428 1.00 20.00 O ATOM 120 CB GLU A 46 26.435 23.471 28.942 1.00 20.00 C ATOM 121 CG GLU A 46 27.823 23.797 29.513 1.00 20.00 C ATOM 122 CD GLU A 46 27.994 23.333 30.965 1.00 20.00 C ATOM 123 OE1 GLU A 46 26.999 23.351 31.724 1.00 20.00 O ATOM 124 OE2 GLU A 46 29.139 22.974 31.319 1.00 20.00 O ATOM 0 HA GLU A 46 27.176 23.095 26.948 1.00 20.00 H new ATOM 0 HB2 GLU A 46 25.697 24.122 29.410 1.00 20.00 H new ATOM 0 HB3 GLU A 46 26.173 22.447 29.209 1.00 20.00 H new ATOM 0 HG2 GLU A 46 28.585 23.325 28.894 1.00 20.00 H new ATOM 0 HG3 GLU A 46 27.989 24.873 29.458 1.00 20.00 H new ATOM 131 N CYS A 47 24.922 21.694 27.027 1.00 20.00 N ATOM 132 CA CYS A 47 23.689 20.941 26.854 1.00 20.00 C ATOM 133 C CYS A 47 22.722 21.268 27.995 1.00 20.00 C ATOM 134 O CYS A 47 23.017 20.995 29.159 1.00 20.00 O ATOM 135 CB CYS A 47 23.989 19.439 26.794 1.00 20.00 C ATOM 136 SG CYS A 47 24.931 18.972 25.319 1.00 20.00 S ATOM 0 H CYS A 47 25.718 21.102 27.266 1.00 20.00 H new ATOM 0 HA CYS A 47 23.219 21.225 25.912 1.00 20.00 H new ATOM 0 HB2 CYS A 47 24.548 19.149 27.684 1.00 20.00 H new ATOM 0 HB3 CYS A 47 23.051 18.884 26.811 1.00 20.00 H new ATOM 141 N ASN A 48 21.579 21.869 27.640 1.00 20.00 N ATOM 142 CA ASN A 48 20.514 22.282 28.553 1.00 20.00 C ATOM 143 C ASN A 48 19.231 21.479 28.274 1.00 20.00 C ATOM 144 O ASN A 48 19.053 20.983 27.159 1.00 20.00 O ATOM 145 CB ASN A 48 20.267 23.795 28.387 1.00 20.00 C ATOM 146 CG ASN A 48 21.236 24.642 29.210 1.00 20.00 C ATOM 147 OD1 ASN A 48 20.856 25.192 30.241 1.00 20.00 O ATOM 148 ND2 ASN A 48 22.490 24.756 28.777 1.00 20.00 N ATOM 0 H ASN A 48 21.366 22.088 26.667 1.00 20.00 H new ATOM 0 HA ASN A 48 20.813 22.083 29.582 1.00 20.00 H new ATOM 0 HB2 ASN A 48 20.361 24.061 27.334 1.00 20.00 H new ATOM 0 HB3 ASN A 48 19.244 24.027 28.684 1.00 20.00 H new ATOM 0 HD21 ASN A 48 23.163 25.311 29.305 1.00 20.00 H new ATOM 0 HD22 ASN A 48 22.777 24.288 27.917 1.00 20.00 H new ATOM 155 N PRO A 49 18.306 21.388 29.253 1.00 20.00 N ATOM 156 CA PRO A 49 17.006 20.760 29.057 1.00 20.00 C ATOM 157 C PRO A 49 16.141 21.624 28.134 1.00 20.00 C ATOM 158 O PRO A 49 16.258 22.848 28.130 1.00 20.00 O ATOM 159 CB PRO A 49 16.394 20.641 30.455 1.00 20.00 C ATOM 160 CG PRO A 49 17.007 21.820 31.209 1.00 20.00 C ATOM 161 CD PRO A 49 18.409 21.926 30.605 1.00 20.00 C ATOM 0 HA PRO A 49 17.083 19.782 28.582 1.00 20.00 H new ATOM 0 HB2 PRO A 49 15.306 20.705 30.425 1.00 20.00 H new ATOM 0 HB3 PRO A 49 16.645 19.690 30.924 1.00 20.00 H new ATOM 0 HG2 PRO A 49 16.434 22.735 31.061 1.00 20.00 H new ATOM 0 HG3 PRO A 49 17.043 21.637 32.283 1.00 20.00 H new ATOM 0 HD2 PRO A 49 18.749 22.961 30.588 1.00 20.00 H new ATOM 0 HD3 PRO A 49 19.132 21.363 31.195 1.00 20.00 H new ATOM 169 N LEU A 50 15.260 20.976 27.366 1.00 20.00 N ATOM 170 CA LEU A 50 14.410 21.594 26.345 1.00 20.00 C ATOM 171 C LEU A 50 13.439 22.621 26.944 1.00 20.00 C ATOM 172 O LEU A 50 13.112 23.603 26.278 1.00 20.00 O ATOM 173 CB LEU A 50 13.620 20.488 25.631 1.00 20.00 C ATOM 174 CG LEU A 50 14.514 19.461 24.909 1.00 20.00 C ATOM 175 CD1 LEU A 50 13.731 18.159 24.753 1.00 20.00 C ATOM 176 CD2 LEU A 50 14.987 19.983 23.554 1.00 20.00 C ATOM 0 H LEU A 50 15.114 19.969 27.441 1.00 20.00 H new ATOM 0 HA LEU A 50 15.050 22.128 25.643 1.00 20.00 H new ATOM 0 HB2 LEU A 50 12.999 19.968 26.360 1.00 20.00 H new ATOM 0 HB3 LEU A 50 12.946 20.944 24.906 1.00 20.00 H new ATOM 0 HG LEU A 50 15.409 19.283 25.505 1.00 20.00 H new ATOM 0 HD11 LEU A 50 14.350 17.421 24.243 1.00 20.00 H new ATOM 0 HD12 LEU A 50 13.453 17.782 25.737 1.00 20.00 H new ATOM 0 HD13 LEU A 50 12.831 18.344 24.167 1.00 20.00 H new ATOM 0 HD21 LEU A 50 15.615 19.232 23.074 1.00 20.00 H new ATOM 0 HD22 LEU A 50 14.123 20.191 22.923 1.00 20.00 H new ATOM 0 HD23 LEU A 50 15.561 20.898 23.697 1.00 20.00 H new ATOM 188 N ASP A 51 13.027 22.408 28.203 1.00 20.00 N ATOM 189 CA ASP A 51 12.224 23.332 29.008 1.00 20.00 C ATOM 190 C ASP A 51 12.892 24.696 29.255 1.00 20.00 C ATOM 191 O ASP A 51 12.188 25.652 29.582 1.00 20.00 O ATOM 192 CB ASP A 51 11.903 22.676 30.361 1.00 20.00 C ATOM 193 CG ASP A 51 11.055 21.413 30.211 1.00 20.00 C ATOM 194 OD1 ASP A 51 11.639 20.310 30.303 1.00 20.00 O ATOM 195 OD2 ASP A 51 9.831 21.567 30.001 1.00 20.00 O ATOM 0 H ASP A 51 13.255 21.551 28.706 1.00 20.00 H new ATOM 0 HA ASP A 51 11.319 23.532 28.434 1.00 20.00 H new ATOM 0 HB2 ASP A 51 12.834 22.427 30.871 1.00 20.00 H new ATOM 0 HB3 ASP A 51 11.376 23.391 30.992 1.00 20.00 H new ATOM 200 N ARG A 52 14.221 24.812 29.102 1.00 20.00 N ATOM 201 CA ARG A 52 14.944 26.082 29.170 1.00 20.00 C ATOM 202 C ARG A 52 14.661 26.895 27.905 1.00 20.00 C ATOM 203 O ARG A 52 14.894 26.421 26.792 1.00 20.00 O ATOM 204 CB ARG A 52 16.455 25.834 29.332 1.00 20.00 C ATOM 205 CG ARG A 52 17.260 27.132 29.516 1.00 20.00 C ATOM 206 CD ARG A 52 16.996 27.832 30.857 1.00 20.00 C ATOM 207 NE ARG A 52 17.971 27.428 31.884 1.00 20.00 N ATOM 208 CZ ARG A 52 17.796 26.552 32.882 1.00 20.00 C ATOM 209 NH1 ARG A 52 16.639 25.907 33.070 1.00 20.00 N ATOM 210 NH2 ARG A 52 18.812 26.316 33.711 1.00 20.00 N ATOM 0 H ARG A 52 14.828 24.011 28.925 1.00 20.00 H new ATOM 0 HA ARG A 52 14.602 26.645 30.039 1.00 20.00 H new ATOM 0 HB2 ARG A 52 16.621 25.185 30.192 1.00 20.00 H new ATOM 0 HB3 ARG A 52 16.827 25.303 28.455 1.00 20.00 H new ATOM 0 HG2 ARG A 52 18.323 26.905 29.437 1.00 20.00 H new ATOM 0 HG3 ARG A 52 17.019 27.818 28.704 1.00 20.00 H new ATOM 0 HD2 ARG A 52 17.040 28.912 30.718 1.00 20.00 H new ATOM 0 HD3 ARG A 52 15.988 27.595 31.199 1.00 20.00 H new ATOM 0 HE ARG A 52 18.890 27.868 31.829 1.00 20.00 H new ATOM 0 HH11 ARG A 52 15.853 26.076 32.442 1.00 20.00 H new ATOM 0 HH12 ARG A 52 16.543 25.247 33.841 1.00 20.00 H new ATOM 0 HH21 ARG A 52 19.701 26.799 33.579 1.00 20.00 H new ATOM 0 HH22 ARG A 52 18.701 25.653 34.478 1.00 20.00 H new ATOM 224 N GLN A 53 14.214 28.140 28.096 1.00 20.00 N ATOM 225 CA GLN A 53 14.158 29.154 27.051 1.00 20.00 C ATOM 226 C GLN A 53 15.541 29.809 26.942 1.00 20.00 C ATOM 227 O GLN A 53 15.884 30.696 27.726 1.00 20.00 O ATOM 228 CB GLN A 53 13.046 30.177 27.350 1.00 20.00 C ATOM 229 CG GLN A 53 11.630 29.566 27.361 1.00 20.00 C ATOM 230 CD GLN A 53 11.262 28.824 26.069 1.00 20.00 C ATOM 231 OE1 GLN A 53 11.517 29.299 24.964 1.00 20.00 O ATOM 232 NE2 GLN A 53 10.645 27.650 26.194 1.00 20.00 N ATOM 0 H GLN A 53 13.876 28.472 28.999 1.00 20.00 H new ATOM 0 HA GLN A 53 13.909 28.702 26.091 1.00 20.00 H new ATOM 0 HB2 GLN A 53 13.240 30.640 28.318 1.00 20.00 H new ATOM 0 HB3 GLN A 53 13.084 30.971 26.604 1.00 20.00 H new ATOM 0 HG2 GLN A 53 11.550 28.875 28.200 1.00 20.00 H new ATOM 0 HG3 GLN A 53 10.904 30.361 27.531 1.00 20.00 H new ATOM 0 HE21 GLN A 53 10.444 27.276 27.121 1.00 20.00 H new ATOM 0 HE22 GLN A 53 10.374 27.125 25.362 1.00 20.00 H new ATOM 241 N CYS A 54 16.342 29.329 25.982 1.00 20.00 N ATOM 242 CA CYS A 54 17.685 29.811 25.685 1.00 20.00 C ATOM 243 C CYS A 54 17.871 29.833 24.159 1.00 20.00 C ATOM 244 O CYS A 54 17.668 30.871 23.526 1.00 20.00 O ATOM 245 CB CYS A 54 18.740 28.949 26.413 1.00 20.00 C ATOM 246 SG CYS A 54 20.443 29.406 26.003 1.00 20.00 S ATOM 0 H CYS A 54 16.055 28.565 25.371 1.00 20.00 H new ATOM 0 HA CYS A 54 17.822 30.827 26.054 1.00 20.00 H new ATOM 0 HB2 CYS A 54 18.595 29.042 27.489 1.00 20.00 H new ATOM 0 HB3 CYS A 54 18.581 27.901 26.159 1.00 20.00 H new ATOM 251 N LYS A 55 18.230 28.684 23.574 1.00 20.00 N ATOM 252 CA LYS A 55 18.377 28.476 22.139 1.00 20.00 C ATOM 253 C LYS A 55 18.074 27.012 21.810 1.00 20.00 C ATOM 254 O LYS A 55 18.028 26.164 22.701 1.00 20.00 O ATOM 255 CB LYS A 55 19.810 28.844 21.712 1.00 20.00 C ATOM 256 CG LYS A 55 19.880 29.478 20.316 1.00 20.00 C ATOM 257 CD LYS A 55 19.407 30.938 20.338 1.00 20.00 C ATOM 258 CE LYS A 55 19.670 31.613 18.991 1.00 20.00 C ATOM 259 NZ LYS A 55 19.270 33.025 19.011 1.00 20.00 N ATOM 0 H LYS A 55 18.433 27.843 24.115 1.00 20.00 H new ATOM 0 HA LYS A 55 17.678 29.111 21.595 1.00 20.00 H new ATOM 0 HB2 LYS A 55 20.233 29.536 22.440 1.00 20.00 H new ATOM 0 HB3 LYS A 55 20.429 27.947 21.728 1.00 20.00 H new ATOM 0 HG2 LYS A 55 20.904 29.432 19.945 1.00 20.00 H new ATOM 0 HG3 LYS A 55 19.264 28.905 19.623 1.00 20.00 H new ATOM 0 HD2 LYS A 55 18.342 30.977 20.568 1.00 20.00 H new ATOM 0 HD3 LYS A 55 19.924 31.481 21.129 1.00 20.00 H new ATOM 0 HE2 LYS A 55 20.729 31.537 18.745 1.00 20.00 H new ATOM 0 HE3 LYS A 55 19.123 31.089 18.207 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 19.462 33.453 18.083 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 18.254 33.095 19.222 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 19.811 33.529 19.743 1.00 20.00 H new ATOM 273 N GLU A 56 17.904 26.707 20.521 1.00 20.00 N ATOM 274 CA GLU A 56 17.787 25.349 19.999 1.00 20.00 C ATOM 275 C GLU A 56 18.231 25.329 18.532 1.00 20.00 C ATOM 276 O GLU A 56 17.999 26.288 17.794 1.00 20.00 O ATOM 277 CB GLU A 56 16.335 24.875 20.179 1.00 20.00 C ATOM 278 CG GLU A 56 16.161 23.365 19.976 1.00 20.00 C ATOM 279 CD GLU A 56 14.781 22.920 20.463 1.00 20.00 C ATOM 280 OE1 GLU A 56 13.890 22.759 19.602 1.00 20.00 O ATOM 281 OE2 GLU A 56 14.614 22.781 21.695 1.00 20.00 O ATOM 0 H GLU A 56 17.843 27.420 19.794 1.00 20.00 H new ATOM 0 HA GLU A 56 18.435 24.662 20.543 1.00 20.00 H new ATOM 0 HB2 GLU A 56 15.994 25.142 21.179 1.00 20.00 H new ATOM 0 HB3 GLU A 56 15.697 25.406 19.473 1.00 20.00 H new ATOM 0 HG2 GLU A 56 16.279 23.117 18.921 1.00 20.00 H new ATOM 0 HG3 GLU A 56 16.937 22.826 20.519 1.00 20.00 H new ATOM 288 N LEU A 57 18.856 24.223 18.119 1.00 20.00 N ATOM 289 CA LEU A 57 19.390 23.988 16.778 1.00 20.00 C ATOM 290 C LEU A 57 18.945 22.608 16.271 1.00 20.00 C ATOM 291 O LEU A 57 18.222 21.893 16.965 1.00 20.00 O ATOM 292 CB LEU A 57 20.930 24.139 16.808 1.00 20.00 C ATOM 293 CG LEU A 57 21.411 25.604 16.953 1.00 20.00 C ATOM 294 CD1 LEU A 57 22.912 25.663 17.279 1.00 20.00 C ATOM 295 CD2 LEU A 57 21.162 26.433 15.682 1.00 20.00 C ATOM 0 H LEU A 57 19.010 23.430 18.742 1.00 20.00 H new ATOM 0 HA LEU A 57 18.998 24.726 16.079 1.00 20.00 H new ATOM 0 HB2 LEU A 57 21.327 23.552 17.636 1.00 20.00 H new ATOM 0 HB3 LEU A 57 21.345 23.719 15.892 1.00 20.00 H new ATOM 0 HG LEU A 57 20.829 26.029 17.771 1.00 20.00 H new ATOM 0 HD11 LEU A 57 23.223 26.703 17.375 1.00 20.00 H new ATOM 0 HD12 LEU A 57 23.102 25.139 18.216 1.00 20.00 H new ATOM 0 HD13 LEU A 57 23.477 25.188 16.477 1.00 20.00 H new ATOM 0 HD21 LEU A 57 21.517 27.452 15.837 1.00 20.00 H new ATOM 0 HD22 LEU A 57 21.697 25.985 14.845 1.00 20.00 H new ATOM 0 HD23 LEU A 57 20.095 26.450 15.462 1.00 20.00 H new ATOM 307 N GLN A 58 19.370 22.250 15.049 1.00 20.00 N ATOM 308 CA GLN A 58 19.080 20.967 14.405 1.00 20.00 C ATOM 309 C GLN A 58 20.353 20.148 14.157 1.00 20.00 C ATOM 310 O GLN A 58 20.321 18.925 14.293 1.00 20.00 O ATOM 311 CB GLN A 58 18.267 21.194 13.119 1.00 20.00 C ATOM 312 CG GLN A 58 18.989 22.001 12.024 1.00 20.00 C ATOM 313 CD GLN A 58 18.128 22.276 10.788 1.00 20.00 C ATOM 314 OE1 GLN A 58 17.002 21.799 10.655 1.00 20.00 O ATOM 315 NE2 GLN A 58 18.670 23.059 9.856 1.00 20.00 N ATOM 0 H GLN A 58 19.941 22.865 14.469 1.00 20.00 H new ATOM 0 HA GLN A 58 18.472 20.370 15.085 1.00 20.00 H new ATOM 0 HB2 GLN A 58 17.987 20.224 12.709 1.00 20.00 H new ATOM 0 HB3 GLN A 58 17.342 21.709 13.378 1.00 20.00 H new ATOM 0 HG2 GLN A 58 19.319 22.951 12.444 1.00 20.00 H new ATOM 0 HG3 GLN A 58 19.884 21.460 11.718 1.00 20.00 H new ATOM 0 HE21 GLN A 58 19.606 23.441 9.992 1.00 20.00 H new ATOM 0 HE22 GLN A 58 18.149 23.276 9.006 1.00 20.00 H new ATOM 324 N ALA A 59 21.467 20.820 13.832 1.00 20.00 N ATOM 325 CA ALA A 59 22.778 20.204 13.654 1.00 20.00 C ATOM 326 C ALA A 59 23.527 20.024 14.983 1.00 20.00 C ATOM 327 O ALA A 59 24.343 19.107 15.090 1.00 20.00 O ATOM 328 CB ALA A 59 23.608 21.072 12.702 1.00 20.00 C ATOM 0 H ALA A 59 21.475 21.829 13.684 1.00 20.00 H new ATOM 0 HA ALA A 59 22.628 19.209 13.236 1.00 20.00 H new ATOM 0 HB1 ALA A 59 24.590 20.621 12.562 1.00 20.00 H new ATOM 0 HB2 ALA A 59 23.101 21.144 11.740 1.00 20.00 H new ATOM 0 HB3 ALA A 59 23.724 22.069 13.127 1.00 20.00 H new ATOM 334 N GLU A 60 23.248 20.875 15.987 1.00 20.00 N ATOM 335 CA GLU A 60 24.018 20.944 17.229 1.00 20.00 C ATOM 336 C GLU A 60 23.245 20.404 18.445 1.00 20.00 C ATOM 337 O GLU A 60 23.864 20.084 19.459 1.00 20.00 O ATOM 338 CB GLU A 60 24.462 22.403 17.440 1.00 20.00 C ATOM 339 CG GLU A 60 25.728 22.547 18.296 1.00 20.00 C ATOM 340 CD GLU A 60 26.957 21.956 17.606 1.00 20.00 C ATOM 341 OE1 GLU A 60 27.453 22.604 16.657 1.00 20.00 O ATOM 342 OE2 GLU A 60 27.401 20.876 18.050 1.00 20.00 O ATOM 0 H GLU A 60 22.473 21.538 15.953 1.00 20.00 H new ATOM 0 HA GLU A 60 24.890 20.297 17.137 1.00 20.00 H new ATOM 0 HB2 GLU A 60 24.637 22.864 16.468 1.00 20.00 H new ATOM 0 HB3 GLU A 60 23.650 22.955 17.913 1.00 20.00 H new ATOM 0 HG2 GLU A 60 25.904 23.602 18.508 1.00 20.00 H new ATOM 0 HG3 GLU A 60 25.576 22.050 19.254 1.00 20.00 H new ATOM 349 N SER A 61 21.917 20.240 18.338 1.00 20.00 N ATOM 350 CA SER A 61 21.121 19.498 19.318 1.00 20.00 C ATOM 351 C SER A 61 21.458 17.998 19.305 1.00 20.00 C ATOM 352 O SER A 61 21.374 17.344 20.344 1.00 20.00 O ATOM 353 CB SER A 61 19.630 19.709 19.041 1.00 20.00 C ATOM 354 OG SER A 61 19.287 19.231 17.754 1.00 20.00 O ATOM 0 H SER A 61 21.368 20.620 17.567 1.00 20.00 H new ATOM 0 HA SER A 61 21.365 19.880 20.309 1.00 20.00 H new ATOM 0 HB2 SER A 61 19.038 19.192 19.796 1.00 20.00 H new ATOM 0 HB3 SER A 61 19.387 20.769 19.117 1.00 20.00 H new ATOM 0 HG SER A 61 18.896 19.959 17.228 1.00 20.00 H new ATOM 360 N ALA A 62 21.883 17.474 18.142 1.00 20.00 N ATOM 361 CA ALA A 62 22.338 16.102 17.947 1.00 20.00 C ATOM 362 C ALA A 62 23.666 15.804 18.666 1.00 20.00 C ATOM 363 O ALA A 62 23.941 14.638 18.952 1.00 20.00 O ATOM 364 CB ALA A 62 22.481 15.851 16.442 1.00 20.00 C ATOM 0 H ALA A 62 21.917 18.023 17.283 1.00 20.00 H new ATOM 0 HA ALA A 62 21.598 15.432 18.385 1.00 20.00 H new ATOM 0 HB1 ALA A 62 22.821 14.829 16.274 1.00 20.00 H new ATOM 0 HB2 ALA A 62 21.517 15.997 15.956 1.00 20.00 H new ATOM 0 HB3 ALA A 62 23.207 16.548 16.024 1.00 20.00 H new ATOM 370 N SER A 63 24.462 16.840 18.990 1.00 20.00 N ATOM 371 CA SER A 63 25.675 16.716 19.796 1.00 20.00 C ATOM 372 C SER A 63 25.338 16.334 21.245 1.00 20.00 C ATOM 373 O SER A 63 26.039 15.514 21.838 1.00 20.00 O ATOM 374 CB SER A 63 26.450 18.039 19.742 1.00 20.00 C ATOM 375 OG SER A 63 27.726 17.900 20.330 1.00 20.00 O ATOM 0 H SER A 63 24.272 17.797 18.692 1.00 20.00 H new ATOM 0 HA SER A 63 26.296 15.918 19.389 1.00 20.00 H new ATOM 0 HB2 SER A 63 26.556 18.361 18.706 1.00 20.00 H new ATOM 0 HB3 SER A 63 25.888 18.815 20.261 1.00 20.00 H new ATOM 0 HG SER A 63 28.203 18.755 20.283 1.00 20.00 H new ATOM 381 N CYS A 64 24.249 16.894 21.796 1.00 20.00 N ATOM 382 CA CYS A 64 23.696 16.540 23.104 1.00 20.00 C ATOM 383 C CYS A 64 22.887 15.230 23.080 1.00 20.00 C ATOM 384 O CYS A 64 22.646 14.651 24.140 1.00 20.00 O ATOM 385 CB CYS A 64 22.800 17.686 23.583 1.00 20.00 C ATOM 386 SG CYS A 64 23.643 19.283 23.768 1.00 20.00 S ATOM 0 H CYS A 64 23.717 17.626 21.326 1.00 20.00 H new ATOM 0 HA CYS A 64 24.532 16.381 23.785 1.00 20.00 H new ATOM 0 HB2 CYS A 64 21.977 17.805 22.878 1.00 20.00 H new ATOM 0 HB3 CYS A 64 22.361 17.409 24.542 1.00 20.00 H new ATOM 391 N GLY A 65 22.487 14.758 21.890 1.00 20.00 N ATOM 392 CA GLY A 65 21.801 13.493 21.666 1.00 20.00 C ATOM 393 C GLY A 65 20.288 13.690 21.574 1.00 20.00 C ATOM 394 O GLY A 65 19.813 14.481 20.757 1.00 20.00 O ATOM 0 H GLY A 65 22.643 15.276 21.025 1.00 20.00 H new ATOM 0 HA2 GLY A 65 22.167 13.036 20.746 1.00 20.00 H new ATOM 0 HA3 GLY A 65 22.031 12.803 22.478 1.00 20.00 H new ATOM 398 N LYS A 66 19.546 12.951 22.410 1.00 20.00 N ATOM 399 CA LYS A 66 18.083 12.937 22.466 1.00 20.00 C ATOM 400 C LYS A 66 17.621 13.290 23.884 1.00 20.00 C ATOM 401 O LYS A 66 17.763 12.482 24.803 1.00 20.00 O ATOM 402 CB LYS A 66 17.521 11.570 22.025 1.00 20.00 C ATOM 403 CG LYS A 66 17.463 11.347 20.502 1.00 20.00 C ATOM 404 CD LYS A 66 18.770 10.825 19.881 1.00 20.00 C ATOM 405 CE LYS A 66 18.622 10.567 18.376 1.00 20.00 C ATOM 406 NZ LYS A 66 17.693 9.457 18.081 1.00 20.00 N ATOM 0 H LYS A 66 19.969 12.322 23.093 1.00 20.00 H new ATOM 0 HA LYS A 66 17.698 13.684 21.772 1.00 20.00 H new ATOM 0 HB2 LYS A 66 18.132 10.784 22.469 1.00 20.00 H new ATOM 0 HB3 LYS A 66 16.515 11.460 22.431 1.00 20.00 H new ATOM 0 HG2 LYS A 66 16.664 10.639 20.282 1.00 20.00 H new ATOM 0 HG3 LYS A 66 17.198 12.288 20.020 1.00 20.00 H new ATOM 0 HD2 LYS A 66 19.567 11.549 20.049 1.00 20.00 H new ATOM 0 HD3 LYS A 66 19.067 9.903 20.380 1.00 20.00 H new ATOM 0 HE2 LYS A 66 18.265 11.474 17.888 1.00 20.00 H new ATOM 0 HE3 LYS A 66 19.600 10.340 17.952 1.00 20.00 H new ATOM 0 HZ1 LYS A 66 17.755 9.211 17.072 1.00 20.00 H new ATOM 0 HZ2 LYS A 66 17.948 8.629 18.656 1.00 20.00 H new ATOM 0 HZ3 LYS A 66 16.721 9.749 18.307 1.00 20.00 H new ATOM 420 N GLY A 67 17.069 14.504 24.033 1.00 20.00 N ATOM 421 CA GLY A 67 16.497 15.027 25.272 1.00 20.00 C ATOM 422 C GLY A 67 17.078 16.379 25.710 1.00 20.00 C ATOM 423 O GLY A 67 16.540 16.991 26.632 1.00 20.00 O ATOM 0 H GLY A 67 17.009 15.169 23.262 1.00 20.00 H new ATOM 0 HA2 GLY A 67 15.419 15.131 25.146 1.00 20.00 H new ATOM 0 HA3 GLY A 67 16.657 14.300 26.068 1.00 20.00 H new ATOM 427 N GLN A 68 18.145 16.858 25.053 1.00 20.00 N ATOM 428 CA GLN A 68 18.830 18.119 25.346 1.00 20.00 C ATOM 429 C GLN A 68 19.225 18.826 24.038 1.00 20.00 C ATOM 430 O GLN A 68 19.204 18.232 22.957 1.00 20.00 O ATOM 431 CB GLN A 68 20.061 17.856 26.216 1.00 20.00 C ATOM 432 CG GLN A 68 19.699 17.383 27.633 1.00 20.00 C ATOM 433 CD GLN A 68 20.939 17.167 28.491 1.00 20.00 C ATOM 434 OE1 GLN A 68 21.476 18.101 29.081 1.00 20.00 O ATOM 435 NE2 GLN A 68 21.412 15.922 28.574 1.00 20.00 N ATOM 0 H GLN A 68 18.568 16.355 24.273 1.00 20.00 H new ATOM 0 HA GLN A 68 18.153 18.773 25.896 1.00 20.00 H new ATOM 0 HB2 GLN A 68 20.686 17.103 25.735 1.00 20.00 H new ATOM 0 HB3 GLN A 68 20.655 18.768 26.283 1.00 20.00 H new ATOM 0 HG2 GLN A 68 19.052 18.120 28.108 1.00 20.00 H new ATOM 0 HG3 GLN A 68 19.132 16.454 27.572 1.00 20.00 H new ATOM 0 HE21 GLN A 68 20.946 15.165 28.074 1.00 20.00 H new ATOM 0 HE22 GLN A 68 22.239 15.727 29.138 1.00 20.00 H new ATOM 444 N LYS A 69 19.599 20.109 24.154 1.00 20.00 N ATOM 445 CA LYS A 69 19.907 20.992 23.034 1.00 20.00 C ATOM 446 C LYS A 69 21.068 21.943 23.346 1.00 20.00 C ATOM 447 O LYS A 69 21.512 22.064 24.487 1.00 20.00 O ATOM 448 CB LYS A 69 18.629 21.748 22.594 1.00 20.00 C ATOM 449 CG LYS A 69 17.777 22.376 23.720 1.00 20.00 C ATOM 450 CD LYS A 69 18.496 23.385 24.624 1.00 20.00 C ATOM 451 CE LYS A 69 17.491 24.006 25.590 1.00 20.00 C ATOM 452 NZ LYS A 69 16.599 24.972 24.932 1.00 20.00 N ATOM 0 H LYS A 69 19.696 20.568 25.059 1.00 20.00 H new ATOM 0 HA LYS A 69 20.246 20.380 22.198 1.00 20.00 H new ATOM 0 HB2 LYS A 69 18.922 22.541 21.905 1.00 20.00 H new ATOM 0 HB3 LYS A 69 17.999 21.056 22.035 1.00 20.00 H new ATOM 0 HG2 LYS A 69 16.919 22.872 23.266 1.00 20.00 H new ATOM 0 HG3 LYS A 69 17.387 21.572 24.344 1.00 20.00 H new ATOM 0 HD2 LYS A 69 19.292 22.889 25.179 1.00 20.00 H new ATOM 0 HD3 LYS A 69 18.964 24.162 24.020 1.00 20.00 H new ATOM 0 HE2 LYS A 69 16.893 23.216 26.045 1.00 20.00 H new ATOM 0 HE3 LYS A 69 18.028 24.504 26.397 1.00 20.00 H new ATOM 0 HZ1 LYS A 69 16.168 25.590 25.649 1.00 20.00 H new ATOM 0 HZ2 LYS A 69 17.146 25.549 24.261 1.00 20.00 H new ATOM 0 HZ3 LYS A 69 15.851 24.461 24.420 1.00 20.00 H new ATOM 466 N CYS A 70 21.542 22.630 22.301 1.00 20.00 N ATOM 467 CA CYS A 70 22.582 23.646 22.385 1.00 20.00 C ATOM 468 C CYS A 70 21.977 24.967 22.883 1.00 20.00 C ATOM 469 O CYS A 70 20.892 25.353 22.448 1.00 20.00 O ATOM 470 CB CYS A 70 23.190 23.806 20.988 1.00 20.00 C ATOM 471 SG CYS A 70 24.706 24.792 20.872 1.00 20.00 S ATOM 0 H CYS A 70 21.200 22.487 21.351 1.00 20.00 H new ATOM 0 HA CYS A 70 23.360 23.354 23.091 1.00 20.00 H new ATOM 0 HB2 CYS A 70 23.398 22.812 20.591 1.00 20.00 H new ATOM 0 HB3 CYS A 70 22.439 24.257 20.339 1.00 20.00 H new ATOM 0 HG CYS A 70 24.870 25.193 19.646 1.00 20.00 H new ATOM 476 N CYS A 71 22.689 25.660 23.781 1.00 20.00 N ATOM 477 CA CYS A 71 22.282 26.921 24.405 1.00 20.00 C ATOM 478 C CYS A 71 23.445 27.918 24.342 1.00 20.00 C ATOM 479 O CYS A 71 24.597 27.558 24.585 1.00 20.00 O ATOM 480 CB CYS A 71 21.822 26.628 25.841 1.00 20.00 C ATOM 481 SG CYS A 71 21.620 28.045 26.966 1.00 20.00 S ATOM 0 H CYS A 71 23.603 25.342 24.105 1.00 20.00 H new ATOM 0 HA CYS A 71 21.446 27.376 23.874 1.00 20.00 H new ATOM 0 HB2 CYS A 71 20.869 26.102 25.788 1.00 20.00 H new ATOM 0 HB3 CYS A 71 22.540 25.942 26.290 1.00 20.00 H new