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= 0.109 X(o=0.11,f=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 177:sc= 0.013 (180deg=0.011) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.093) USER MOD Single : A 61 SER OG : rot 161:sc= 0.531 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 69 LYS NZ :NH3+ 156:sc= 0.819 (180deg=-0.57!) USER MOD Single : A 70 CYS SG : rot -71:sc= 0.0768 USER MOD ----------------------------------------------------------------- ATOM 116 N GLU A 46 27.641 25.274 27.812 1.00 20.00 N ATOM 117 CA GLU A 46 26.982 24.482 28.847 1.00 20.00 C ATOM 118 C GLU A 46 25.787 23.742 28.248 1.00 20.00 C ATOM 119 O GLU A 46 24.979 24.333 27.530 1.00 20.00 O ATOM 120 CB GLU A 46 26.511 25.372 30.011 1.00 20.00 C ATOM 121 CG GLU A 46 27.655 25.738 30.962 1.00 20.00 C ATOM 122 CD GLU A 46 27.191 26.669 32.083 1.00 20.00 C ATOM 123 OE1 GLU A 46 26.345 26.236 32.898 1.00 20.00 O ATOM 124 OE2 GLU A 46 27.698 27.811 32.125 1.00 20.00 O ATOM 0 HA GLU A 46 27.702 23.763 29.237 1.00 20.00 H new ATOM 0 HB2 GLU A 46 26.067 26.284 29.612 1.00 20.00 H new ATOM 0 HB3 GLU A 46 25.730 24.855 30.568 1.00 20.00 H new ATOM 0 HG2 GLU A 46 28.072 24.829 31.395 1.00 20.00 H new ATOM 0 HG3 GLU A 46 28.455 26.219 30.399 1.00 20.00 H new ATOM 131 N CYS A 47 25.664 22.455 28.597 1.00 20.00 N ATOM 132 CA CYS A 47 24.503 21.630 28.287 1.00 20.00 C ATOM 133 C CYS A 47 23.407 21.908 29.316 1.00 20.00 C ATOM 134 O CYS A 47 23.549 21.568 30.490 1.00 20.00 O ATOM 135 CB CYS A 47 24.866 20.143 28.260 1.00 20.00 C ATOM 136 SG CYS A 47 26.136 19.685 27.057 1.00 20.00 S ATOM 0 H CYS A 47 26.387 21.954 29.113 1.00 20.00 H new ATOM 0 HA CYS A 47 24.140 21.886 27.292 1.00 20.00 H new ATOM 0 HB2 CYS A 47 25.206 19.850 29.253 1.00 20.00 H new ATOM 0 HB3 CYS A 47 23.964 19.568 28.049 1.00 20.00 H new ATOM 141 N ASN A 48 22.326 22.552 28.863 1.00 20.00 N ATOM 142 CA ASN A 48 21.156 22.907 29.663 1.00 20.00 C ATOM 143 C ASN A 48 20.005 21.925 29.379 1.00 20.00 C ATOM 144 O ASN A 48 19.949 21.347 28.289 1.00 20.00 O ATOM 145 CB ASN A 48 20.729 24.343 29.310 1.00 20.00 C ATOM 146 CG ASN A 48 21.642 25.416 29.906 1.00 20.00 C ATOM 147 OD1 ASN A 48 21.251 26.105 30.845 1.00 20.00 O ATOM 148 ND2 ASN A 48 22.847 25.588 29.365 1.00 20.00 N ATOM 0 H ASN A 48 22.242 22.850 27.891 1.00 20.00 H new ATOM 0 HA ASN A 48 21.403 22.850 30.723 1.00 20.00 H new ATOM 0 HB2 ASN A 48 20.713 24.452 28.226 1.00 20.00 H new ATOM 0 HB3 ASN A 48 19.711 24.508 29.662 1.00 20.00 H new ATOM 0 HD21 ASN A 48 23.472 26.307 29.730 1.00 20.00 H new ATOM 0 HD22 ASN A 48 23.145 25.001 28.586 1.00 20.00 H new ATOM 155 N PRO A 49 19.047 21.776 30.319 1.00 20.00 N ATOM 156 CA PRO A 49 17.840 20.991 30.101 1.00 20.00 C ATOM 157 C PRO A 49 16.900 21.730 29.143 1.00 20.00 C ATOM 158 O PRO A 49 16.860 22.960 29.130 1.00 20.00 O ATOM 159 CB PRO A 49 17.213 20.818 31.490 1.00 20.00 C ATOM 160 CG PRO A 49 17.645 22.080 32.234 1.00 20.00 C ATOM 161 CD PRO A 49 19.022 22.384 31.645 1.00 20.00 C ATOM 0 HA PRO A 49 18.046 20.024 29.643 1.00 20.00 H new ATOM 0 HB2 PRO A 49 16.128 20.737 31.433 1.00 20.00 H new ATOM 0 HB3 PRO A 49 17.575 19.916 31.985 1.00 20.00 H new ATOM 0 HG2 PRO A 49 16.948 22.902 32.070 1.00 20.00 H new ATOM 0 HG3 PRO A 49 17.696 21.915 33.310 1.00 20.00 H new ATOM 0 HD2 PRO A 49 19.189 23.459 31.582 1.00 20.00 H new ATOM 0 HD3 PRO A 49 19.812 21.975 32.275 1.00 20.00 H new ATOM 169 N LEU A 50 16.127 20.967 28.361 1.00 20.00 N ATOM 170 CA LEU A 50 15.200 21.465 27.339 1.00 20.00 C ATOM 171 C LEU A 50 14.084 22.328 27.948 1.00 20.00 C ATOM 172 O LEU A 50 13.597 23.249 27.294 1.00 20.00 O ATOM 173 CB LEU A 50 14.585 20.267 26.599 1.00 20.00 C ATOM 174 CG LEU A 50 15.621 19.371 25.883 1.00 20.00 C ATOM 175 CD1 LEU A 50 15.021 17.972 25.732 1.00 20.00 C ATOM 176 CD2 LEU A 50 16.036 19.928 24.515 1.00 20.00 C ATOM 0 H LEU A 50 16.130 19.949 28.425 1.00 20.00 H new ATOM 0 HA LEU A 50 15.759 22.095 26.648 1.00 20.00 H new ATOM 0 HB2 LEU A 50 14.026 19.660 27.312 1.00 20.00 H new ATOM 0 HB3 LEU A 50 13.869 20.635 25.864 1.00 20.00 H new ATOM 0 HG LEU A 50 16.528 19.339 26.487 1.00 20.00 H new ATOM 0 HD11 LEU A 50 15.736 17.322 25.228 1.00 20.00 H new ATOM 0 HD12 LEU A 50 14.793 17.566 26.717 1.00 20.00 H new ATOM 0 HD13 LEU A 50 14.106 18.030 25.143 1.00 20.00 H new ATOM 0 HD21 LEU A 50 16.765 19.260 24.056 1.00 20.00 H new ATOM 0 HD22 LEU A 50 15.159 20.005 23.872 1.00 20.00 H new ATOM 0 HD23 LEU A 50 16.479 20.915 24.643 1.00 20.00 H new ATOM 188 N ASP A 51 13.721 22.054 29.211 1.00 20.00 N ATOM 189 CA ASP A 51 12.789 22.846 30.018 1.00 20.00 C ATOM 190 C ASP A 51 13.211 24.321 30.167 1.00 20.00 C ATOM 191 O ASP A 51 12.348 25.179 30.360 1.00 20.00 O ATOM 192 CB ASP A 51 12.673 22.227 31.421 1.00 20.00 C ATOM 193 CG ASP A 51 12.252 20.758 31.413 1.00 20.00 C ATOM 194 OD1 ASP A 51 13.120 19.911 31.722 1.00 20.00 O ATOM 195 OD2 ASP A 51 11.065 20.498 31.115 1.00 20.00 O ATOM 0 H ASP A 51 14.084 21.244 29.714 1.00 20.00 H new ATOM 0 HA ASP A 51 11.834 22.830 29.493 1.00 20.00 H new ATOM 0 HB2 ASP A 51 13.633 22.317 31.929 1.00 20.00 H new ATOM 0 HB3 ASP A 51 11.950 22.800 32.002 1.00 20.00 H new ATOM 200 N ARG A 52 14.520 24.620 30.087 1.00 20.00 N ATOM 201 CA ARG A 52 15.081 25.963 30.207 1.00 20.00 C ATOM 202 C ARG A 52 14.833 26.768 28.930 1.00 20.00 C ATOM 203 O ARG A 52 15.176 26.327 27.831 1.00 20.00 O ATOM 204 CB ARG A 52 16.584 25.872 30.495 1.00 20.00 C ATOM 205 CG ARG A 52 17.156 27.206 30.998 1.00 20.00 C ATOM 206 CD ARG A 52 16.780 27.463 32.462 1.00 20.00 C ATOM 207 NE ARG A 52 17.611 26.658 33.372 1.00 20.00 N ATOM 208 CZ ARG A 52 17.287 26.251 34.607 1.00 20.00 C ATOM 209 NH1 ARG A 52 16.124 26.576 35.177 1.00 20.00 N ATOM 210 NH2 ARG A 52 18.155 25.502 35.285 1.00 20.00 N ATOM 0 H ARG A 52 15.232 23.906 29.932 1.00 20.00 H new ATOM 0 HA ARG A 52 14.589 26.476 31.033 1.00 20.00 H new ATOM 0 HB2 ARG A 52 16.764 25.097 31.240 1.00 20.00 H new ATOM 0 HB3 ARG A 52 17.109 25.571 29.588 1.00 20.00 H new ATOM 0 HG2 ARG A 52 18.241 27.199 30.896 1.00 20.00 H new ATOM 0 HG3 ARG A 52 16.783 28.020 30.377 1.00 20.00 H new ATOM 0 HD2 ARG A 52 16.904 28.521 32.692 1.00 20.00 H new ATOM 0 HD3 ARG A 52 15.728 27.224 32.618 1.00 20.00 H new ATOM 0 HE ARG A 52 18.530 26.381 33.026 1.00 20.00 H new ATOM 0 HH11 ARG A 52 15.451 27.151 34.670 1.00 20.00 H new ATOM 0 HH12 ARG A 52 15.909 26.249 36.119 1.00 20.00 H new ATOM 0 HH21 ARG A 52 19.048 25.248 34.863 1.00 20.00 H new ATOM 0 HH22 ARG A 52 17.927 25.182 36.226 1.00 20.00 H new ATOM 224 N GLN A 53 14.280 27.972 29.100 1.00 20.00 N ATOM 225 CA GLN A 53 14.060 28.938 28.030 1.00 20.00 C ATOM 226 C GLN A 53 15.337 29.745 27.771 1.00 20.00 C ATOM 227 O GLN A 53 15.690 30.630 28.550 1.00 20.00 O ATOM 228 CB GLN A 53 12.878 29.865 28.365 1.00 20.00 C ATOM 229 CG GLN A 53 11.554 29.097 28.467 1.00 20.00 C ATOM 230 CD GLN A 53 10.366 30.047 28.594 1.00 20.00 C ATOM 231 OE1 GLN A 53 9.968 30.412 29.698 1.00 20.00 O ATOM 232 NE2 GLN A 53 9.786 30.454 27.466 1.00 20.00 N ATOM 0 H GLN A 53 13.966 28.307 30.011 1.00 20.00 H new ATOM 0 HA GLN A 53 13.808 28.395 27.119 1.00 20.00 H new ATOM 0 HB2 GLN A 53 13.074 30.376 29.308 1.00 20.00 H new ATOM 0 HB3 GLN A 53 12.792 30.634 27.598 1.00 20.00 H new ATOM 0 HG2 GLN A 53 11.427 28.469 27.585 1.00 20.00 H new ATOM 0 HG3 GLN A 53 11.583 28.432 29.330 1.00 20.00 H new ATOM 0 HE21 GLN A 53 10.141 30.133 26.565 1.00 20.00 H new ATOM 0 HE22 GLN A 53 8.987 31.087 27.503 1.00 20.00 H new ATOM 241 N CYS A 54 16.017 29.434 26.660 1.00 20.00 N ATOM 242 CA CYS A 54 17.132 30.207 26.114 1.00 20.00 C ATOM 243 C CYS A 54 17.127 30.157 24.580 1.00 20.00 C ATOM 244 O CYS A 54 16.294 29.479 23.976 1.00 20.00 O ATOM 245 CB CYS A 54 18.457 29.683 26.682 1.00 20.00 C ATOM 246 SG CYS A 54 19.010 28.105 25.994 1.00 20.00 S ATOM 0 H CYS A 54 15.796 28.610 26.101 1.00 20.00 H new ATOM 0 HA CYS A 54 17.019 31.250 26.410 1.00 20.00 H new ATOM 0 HB2 CYS A 54 19.231 30.430 26.507 1.00 20.00 H new ATOM 0 HB3 CYS A 54 18.355 29.576 27.762 1.00 20.00 H new ATOM 251 N LYS A 55 18.081 30.863 23.956 1.00 20.00 N ATOM 252 CA LYS A 55 18.340 30.811 22.521 1.00 20.00 C ATOM 253 C LYS A 55 18.996 29.468 22.164 1.00 20.00 C ATOM 254 O LYS A 55 20.219 29.333 22.231 1.00 20.00 O ATOM 255 CB LYS A 55 19.222 32.002 22.117 1.00 20.00 C ATOM 256 CG LYS A 55 19.281 32.166 20.592 1.00 20.00 C ATOM 257 CD LYS A 55 20.423 33.099 20.149 1.00 20.00 C ATOM 258 CE LYS A 55 21.663 32.325 19.682 1.00 20.00 C ATOM 259 NZ LYS A 55 22.298 31.537 20.754 1.00 20.00 N ATOM 0 H LYS A 55 18.705 31.499 24.452 1.00 20.00 H new ATOM 0 HA LYS A 55 17.404 30.883 21.966 1.00 20.00 H new ATOM 0 HB2 LYS A 55 18.832 32.915 22.567 1.00 20.00 H new ATOM 0 HB3 LYS A 55 20.229 31.859 22.508 1.00 20.00 H new ATOM 0 HG2 LYS A 55 19.413 31.188 20.128 1.00 20.00 H new ATOM 0 HG3 LYS A 55 18.331 32.563 20.234 1.00 20.00 H new ATOM 0 HD2 LYS A 55 20.072 33.740 19.340 1.00 20.00 H new ATOM 0 HD3 LYS A 55 20.697 33.753 20.977 1.00 20.00 H new ATOM 0 HE2 LYS A 55 21.380 31.657 18.869 1.00 20.00 H new ATOM 0 HE3 LYS A 55 22.391 33.029 19.278 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 23.098 30.999 20.363 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 22.642 32.177 21.498 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 21.603 30.878 21.159 1.00 20.00 H new ATOM 273 N GLU A 56 18.175 28.477 21.796 1.00 20.00 N ATOM 274 CA GLU A 56 18.624 27.150 21.389 1.00 20.00 C ATOM 275 C GLU A 56 19.333 27.210 20.027 1.00 20.00 C ATOM 276 O GLU A 56 18.805 27.763 19.061 1.00 20.00 O ATOM 277 CB GLU A 56 17.426 26.185 21.387 1.00 20.00 C ATOM 278 CG GLU A 56 17.867 24.743 21.097 1.00 20.00 C ATOM 279 CD GLU A 56 16.768 23.681 21.203 1.00 20.00 C ATOM 280 OE1 GLU A 56 16.976 22.590 20.665 1.00 20.00 O ATOM 281 OE2 GLU A 56 15.715 23.973 21.846 1.00 20.00 O ATOM 0 H GLU A 56 17.161 28.582 21.774 1.00 20.00 H new ATOM 0 HA GLU A 56 19.357 26.773 22.103 1.00 20.00 H new ATOM 0 HB2 GLU A 56 16.923 26.226 22.353 1.00 20.00 H new ATOM 0 HB3 GLU A 56 16.702 26.503 20.637 1.00 20.00 H new ATOM 0 HG2 GLU A 56 18.288 24.706 20.092 1.00 20.00 H new ATOM 0 HG3 GLU A 56 18.668 24.481 21.788 1.00 20.00 H new ATOM 288 N LEU A 57 20.535 26.622 19.974 1.00 20.00 N ATOM 289 CA LEU A 57 21.390 26.476 18.793 1.00 20.00 C ATOM 290 C LEU A 57 20.807 25.425 17.821 1.00 20.00 C ATOM 291 O LEU A 57 19.754 24.845 18.087 1.00 20.00 O ATOM 292 CB LEU A 57 22.812 26.109 19.277 1.00 20.00 C ATOM 293 CG LEU A 57 23.678 27.265 19.843 1.00 20.00 C ATOM 294 CD1 LEU A 57 24.171 28.208 18.739 1.00 20.00 C ATOM 295 CD2 LEU A 57 23.015 28.094 20.950 1.00 20.00 C ATOM 0 H LEU A 57 20.960 26.211 20.805 1.00 20.00 H new ATOM 0 HA LEU A 57 21.437 27.410 18.233 1.00 20.00 H new ATOM 0 HB2 LEU A 57 22.722 25.343 20.048 1.00 20.00 H new ATOM 0 HB3 LEU A 57 23.349 25.659 18.442 1.00 20.00 H new ATOM 0 HG LEU A 57 24.521 26.748 20.301 1.00 20.00 H new ATOM 0 HD11 LEU A 57 24.773 29.002 19.181 1.00 20.00 H new ATOM 0 HD12 LEU A 57 24.776 27.648 18.026 1.00 20.00 H new ATOM 0 HD13 LEU A 57 23.315 28.645 18.225 1.00 20.00 H new ATOM 0 HD21 LEU A 57 23.700 28.876 21.279 1.00 20.00 H new ATOM 0 HD22 LEU A 57 22.102 28.549 20.566 1.00 20.00 H new ATOM 0 HD23 LEU A 57 22.772 27.447 21.793 1.00 20.00 H new ATOM 307 N GLN A 58 21.482 25.171 16.687 1.00 20.00 N ATOM 308 CA GLN A 58 21.034 24.206 15.675 1.00 20.00 C ATOM 309 C GLN A 58 22.034 23.068 15.449 1.00 20.00 C ATOM 310 O GLN A 58 21.614 21.921 15.295 1.00 20.00 O ATOM 311 CB GLN A 58 20.646 24.931 14.374 1.00 20.00 C ATOM 312 CG GLN A 58 21.825 25.556 13.608 1.00 20.00 C ATOM 313 CD GLN A 58 21.373 26.399 12.414 1.00 20.00 C ATOM 314 OE1 GLN A 58 20.460 26.030 11.680 1.00 20.00 O ATOM 315 NE2 GLN A 58 22.027 27.539 12.197 1.00 20.00 N ATOM 0 H GLN A 58 22.359 25.634 16.448 1.00 20.00 H new ATOM 0 HA GLN A 58 20.139 23.717 16.060 1.00 20.00 H new ATOM 0 HB2 GLN A 58 20.139 24.224 13.718 1.00 20.00 H new ATOM 0 HB3 GLN A 58 19.928 25.716 14.612 1.00 20.00 H new ATOM 0 HG2 GLN A 58 22.406 26.179 14.288 1.00 20.00 H new ATOM 0 HG3 GLN A 58 22.487 24.764 13.258 1.00 20.00 H new ATOM 0 HE21 GLN A 58 22.781 27.821 12.823 1.00 20.00 H new ATOM 0 HE22 GLN A 58 21.773 28.130 11.405 1.00 20.00 H new ATOM 324 N ALA A 59 23.337 23.373 15.485 1.00 20.00 N ATOM 325 CA ALA A 59 24.420 22.399 15.358 1.00 20.00 C ATOM 326 C ALA A 59 25.069 22.098 16.715 1.00 20.00 C ATOM 327 O ALA A 59 25.519 20.974 16.940 1.00 20.00 O ATOM 328 CB ALA A 59 25.457 22.936 14.367 1.00 20.00 C ATOM 0 H ALA A 59 23.672 24.329 15.606 1.00 20.00 H new ATOM 0 HA ALA A 59 24.009 21.460 14.987 1.00 20.00 H new ATOM 0 HB1 ALA A 59 26.270 22.217 14.265 1.00 20.00 H new ATOM 0 HB2 ALA A 59 24.986 23.092 13.396 1.00 20.00 H new ATOM 0 HB3 ALA A 59 25.854 23.883 14.733 1.00 20.00 H new ATOM 334 N GLU A 60 25.080 23.084 17.624 1.00 20.00 N ATOM 335 CA GLU A 60 25.616 22.956 18.978 1.00 20.00 C ATOM 336 C GLU A 60 24.551 22.464 19.973 1.00 20.00 C ATOM 337 O GLU A 60 24.907 21.965 21.040 1.00 20.00 O ATOM 338 CB GLU A 60 26.189 24.315 19.414 1.00 20.00 C ATOM 339 CG GLU A 60 27.492 24.715 18.698 1.00 20.00 C ATOM 340 CD GLU A 60 28.743 24.077 19.310 1.00 20.00 C ATOM 341 OE1 GLU A 60 28.737 22.848 19.544 1.00 20.00 O ATOM 342 OE2 GLU A 60 29.706 24.838 19.546 1.00 20.00 O ATOM 0 H GLU A 60 24.706 24.013 17.429 1.00 20.00 H new ATOM 0 HA GLU A 60 26.407 22.206 18.973 1.00 20.00 H new ATOM 0 HB2 GLU A 60 25.439 25.086 19.235 1.00 20.00 H new ATOM 0 HB3 GLU A 60 26.372 24.291 20.488 1.00 20.00 H new ATOM 0 HG2 GLU A 60 27.424 24.429 17.648 1.00 20.00 H new ATOM 0 HG3 GLU A 60 27.595 25.800 18.727 1.00 20.00 H new ATOM 349 N SER A 61 23.259 22.551 19.618 1.00 20.00 N ATOM 350 CA SER A 61 22.174 21.917 20.364 1.00 20.00 C ATOM 351 C SER A 61 22.262 20.389 20.261 1.00 20.00 C ATOM 352 O SER A 61 22.051 19.696 21.257 1.00 20.00 O ATOM 353 CB SER A 61 20.833 22.438 19.828 1.00 20.00 C ATOM 354 OG SER A 61 19.744 21.776 20.451 1.00 20.00 O ATOM 0 H SER A 61 22.942 23.068 18.798 1.00 20.00 H new ATOM 0 HA SER A 61 22.258 22.171 21.421 1.00 20.00 H new ATOM 0 HB2 SER A 61 20.759 23.511 20.004 1.00 20.00 H new ATOM 0 HB3 SER A 61 20.785 22.288 18.749 1.00 20.00 H new ATOM 0 HG SER A 61 18.929 22.308 20.337 1.00 20.00 H new ATOM 360 N ALA A 62 22.623 19.873 19.075 1.00 20.00 N ATOM 361 CA ALA A 62 22.806 18.452 18.807 1.00 20.00 C ATOM 362 C ALA A 62 24.073 17.857 19.457 1.00 20.00 C ATOM 363 O ALA A 62 24.218 16.633 19.472 1.00 20.00 O ATOM 364 CB ALA A 62 22.836 18.250 17.286 1.00 20.00 C ATOM 0 H ALA A 62 22.799 20.457 18.257 1.00 20.00 H new ATOM 0 HA ALA A 62 21.970 17.917 19.258 1.00 20.00 H new ATOM 0 HB1 ALA A 62 22.972 17.192 17.062 1.00 20.00 H new ATOM 0 HB2 ALA A 62 21.896 18.594 16.855 1.00 20.00 H new ATOM 0 HB3 ALA A 62 23.661 18.820 16.859 1.00 20.00 H new ATOM 370 N SER A 63 24.978 18.702 19.983 1.00 20.00 N ATOM 371 CA SER A 63 26.296 18.312 20.479 1.00 20.00 C ATOM 372 C SER A 63 26.232 17.385 21.700 1.00 20.00 C ATOM 373 O SER A 63 26.917 16.362 21.712 1.00 20.00 O ATOM 374 CB SER A 63 27.098 19.576 20.811 1.00 20.00 C ATOM 375 OG SER A 63 28.454 19.254 21.030 1.00 20.00 O ATOM 0 H SER A 63 24.800 19.702 20.074 1.00 20.00 H new ATOM 0 HA SER A 63 26.788 17.742 19.691 1.00 20.00 H new ATOM 0 HB2 SER A 63 27.015 20.292 19.994 1.00 20.00 H new ATOM 0 HB3 SER A 63 26.683 20.055 21.698 1.00 20.00 H new ATOM 0 HG SER A 63 28.954 20.070 21.239 1.00 20.00 H new ATOM 381 N CYS A 64 25.422 17.730 22.716 1.00 20.00 N ATOM 382 CA CYS A 64 25.321 16.962 23.961 1.00 20.00 C ATOM 383 C CYS A 64 24.510 15.660 23.826 1.00 20.00 C ATOM 384 O CYS A 64 24.489 14.857 24.761 1.00 20.00 O ATOM 385 CB CYS A 64 24.737 17.839 25.080 1.00 20.00 C ATOM 386 SG CYS A 64 25.708 17.744 26.609 1.00 20.00 S ATOM 0 H CYS A 64 24.819 18.552 22.693 1.00 20.00 H new ATOM 0 HA CYS A 64 26.337 16.660 24.214 1.00 20.00 H new ATOM 0 HB2 CYS A 64 24.696 18.875 24.742 1.00 20.00 H new ATOM 0 HB3 CYS A 64 23.712 17.529 25.284 1.00 20.00 H new ATOM 391 N GLY A 65 23.850 15.452 22.677 1.00 20.00 N ATOM 392 CA GLY A 65 22.979 14.316 22.401 1.00 20.00 C ATOM 393 C GLY A 65 21.523 14.599 22.775 1.00 20.00 C ATOM 394 O GLY A 65 21.205 15.617 23.396 1.00 20.00 O ATOM 0 H GLY A 65 23.915 16.098 21.890 1.00 20.00 H new ATOM 0 HA2 GLY A 65 23.038 14.064 21.342 1.00 20.00 H new ATOM 0 HA3 GLY A 65 23.332 13.447 22.955 1.00 20.00 H new ATOM 398 N LYS A 66 20.642 13.670 22.386 1.00 20.00 N ATOM 399 CA LYS A 66 19.197 13.753 22.568 1.00 20.00 C ATOM 400 C LYS A 66 18.859 13.793 24.063 1.00 20.00 C ATOM 401 O LYS A 66 19.217 12.881 24.809 1.00 20.00 O ATOM 402 CB LYS A 66 18.490 12.571 21.880 1.00 20.00 C ATOM 403 CG LYS A 66 18.510 12.608 20.336 1.00 20.00 C ATOM 404 CD LYS A 66 19.787 12.094 19.651 1.00 20.00 C ATOM 405 CE LYS A 66 20.011 10.602 19.930 1.00 20.00 C ATOM 406 NZ LYS A 66 21.232 10.109 19.269 1.00 20.00 N ATOM 0 H LYS A 66 20.931 12.810 21.919 1.00 20.00 H new ATOM 0 HA LYS A 66 18.839 14.672 22.104 1.00 20.00 H new ATOM 0 HB2 LYS A 66 18.957 11.644 22.212 1.00 20.00 H new ATOM 0 HB3 LYS A 66 17.453 12.543 22.214 1.00 20.00 H new ATOM 0 HG2 LYS A 66 17.668 12.021 19.970 1.00 20.00 H new ATOM 0 HG3 LYS A 66 18.343 13.637 20.018 1.00 20.00 H new ATOM 0 HD2 LYS A 66 19.716 12.258 18.576 1.00 20.00 H new ATOM 0 HD3 LYS A 66 20.646 12.665 20.004 1.00 20.00 H new ATOM 0 HE2 LYS A 66 20.086 10.439 21.005 1.00 20.00 H new ATOM 0 HE3 LYS A 66 19.150 10.032 19.580 1.00 20.00 H new ATOM 0 HZ1 LYS A 66 21.355 9.097 19.477 1.00 20.00 H new ATOM 0 HZ2 LYS A 66 21.149 10.243 18.241 1.00 20.00 H new ATOM 0 HZ3 LYS A 66 22.055 10.638 19.622 1.00 20.00 H new ATOM 420 N GLY A 67 18.193 14.875 24.486 1.00 20.00 N ATOM 421 CA GLY A 67 17.778 15.135 25.861 1.00 20.00 C ATOM 422 C GLY A 67 18.312 16.456 26.427 1.00 20.00 C ATOM 423 O GLY A 67 17.819 16.892 27.465 1.00 20.00 O ATOM 0 H GLY A 67 17.919 15.622 23.848 1.00 20.00 H new ATOM 0 HA2 GLY A 67 16.689 15.144 25.907 1.00 20.00 H new ATOM 0 HA3 GLY A 67 18.117 14.315 26.495 1.00 20.00 H new ATOM 427 N GLN A 68 19.284 17.100 25.761 1.00 20.00 N ATOM 428 CA GLN A 68 19.876 18.380 26.154 1.00 20.00 C ATOM 429 C GLN A 68 20.105 19.265 24.921 1.00 20.00 C ATOM 430 O GLN A 68 19.974 18.819 23.779 1.00 20.00 O ATOM 431 CB GLN A 68 21.206 18.140 26.894 1.00 20.00 C ATOM 432 CG GLN A 68 21.021 17.502 28.274 1.00 20.00 C ATOM 433 CD GLN A 68 22.358 17.273 28.977 1.00 20.00 C ATOM 434 OE1 GLN A 68 22.750 18.037 29.857 1.00 20.00 O ATOM 435 NE2 GLN A 68 23.071 16.213 28.596 1.00 20.00 N ATOM 0 H GLN A 68 19.691 16.726 24.904 1.00 20.00 H new ATOM 0 HA GLN A 68 19.187 18.894 26.824 1.00 20.00 H new ATOM 0 HB2 GLN A 68 21.842 17.497 26.286 1.00 20.00 H new ATOM 0 HB3 GLN A 68 21.728 19.090 27.007 1.00 20.00 H new ATOM 0 HG2 GLN A 68 20.392 18.144 28.890 1.00 20.00 H new ATOM 0 HG3 GLN A 68 20.499 16.551 28.168 1.00 20.00 H new ATOM 0 HE21 GLN A 68 22.718 15.598 27.863 1.00 20.00 H new ATOM 0 HE22 GLN A 68 23.969 16.017 29.038 1.00 20.00 H new ATOM 444 N LYS A 69 20.464 20.531 25.177 1.00 20.00 N ATOM 445 CA LYS A 69 20.786 21.542 24.172 1.00 20.00 C ATOM 446 C LYS A 69 21.800 22.562 24.719 1.00 20.00 C ATOM 447 O LYS A 69 22.125 22.534 25.905 1.00 20.00 O ATOM 448 CB LYS A 69 19.491 22.199 23.655 1.00 20.00 C ATOM 449 CG LYS A 69 18.459 22.668 24.693 1.00 20.00 C ATOM 450 CD LYS A 69 18.888 23.857 25.550 1.00 20.00 C ATOM 451 CE LYS A 69 17.698 24.260 26.418 1.00 20.00 C ATOM 452 NZ LYS A 69 18.035 25.379 27.300 1.00 20.00 N ATOM 0 H LYS A 69 20.540 20.888 26.129 1.00 20.00 H new ATOM 0 HA LYS A 69 21.269 21.064 23.320 1.00 20.00 H new ATOM 0 HB2 LYS A 69 19.772 23.061 23.050 1.00 20.00 H new ATOM 0 HB3 LYS A 69 18.998 21.489 22.990 1.00 20.00 H new ATOM 0 HG2 LYS A 69 17.538 22.930 24.172 1.00 20.00 H new ATOM 0 HG3 LYS A 69 18.225 21.832 25.352 1.00 20.00 H new ATOM 0 HD2 LYS A 69 19.742 23.591 26.173 1.00 20.00 H new ATOM 0 HD3 LYS A 69 19.200 24.689 24.919 1.00 20.00 H new ATOM 0 HE2 LYS A 69 16.858 24.537 25.781 1.00 20.00 H new ATOM 0 HE3 LYS A 69 17.377 23.407 27.016 1.00 20.00 H new ATOM 0 HZ1 LYS A 69 17.167 25.887 27.563 1.00 20.00 H new ATOM 0 HZ2 LYS A 69 18.498 25.017 28.158 1.00 20.00 H new ATOM 0 HZ3 LYS A 69 18.680 26.028 26.806 1.00 20.00 H new ATOM 466 N CYS A 70 22.275 23.480 23.862 1.00 20.00 N ATOM 467 CA CYS A 70 23.111 24.612 24.266 1.00 20.00 C ATOM 468 C CYS A 70 22.284 25.910 24.297 1.00 20.00 C ATOM 469 O CYS A 70 21.200 25.985 23.714 1.00 20.00 O ATOM 470 CB CYS A 70 24.329 24.744 23.333 1.00 20.00 C ATOM 471 SG CYS A 70 25.664 25.748 24.053 1.00 20.00 S ATOM 0 H CYS A 70 22.085 23.453 22.860 1.00 20.00 H new ATOM 0 HA CYS A 70 23.482 24.430 25.274 1.00 20.00 H new ATOM 0 HB2 CYS A 70 24.713 23.750 23.101 1.00 20.00 H new ATOM 0 HB3 CYS A 70 24.012 25.191 22.391 1.00 20.00 H new ATOM 0 HG CYS A 70 25.303 26.997 24.078 1.00 20.00 H new ATOM 476 N CYS A 71 22.832 26.942 24.953 1.00 20.00 N ATOM 477 CA CYS A 71 22.293 28.297 25.048 1.00 20.00 C ATOM 478 C CYS A 71 23.303 29.312 24.495 1.00 20.00 C ATOM 479 O CYS A 71 24.336 28.925 23.945 1.00 20.00 O ATOM 480 CB CYS A 71 21.938 28.587 26.515 1.00 20.00 C ATOM 481 SG CYS A 71 20.583 27.589 27.175 1.00 20.00 S ATOM 0 H CYS A 71 23.713 26.843 25.458 1.00 20.00 H new ATOM 0 HA CYS A 71 21.388 28.385 24.446 1.00 20.00 H new ATOM 0 HB2 CYS A 71 22.824 28.423 27.128 1.00 20.00 H new ATOM 0 HB3 CYS A 71 21.675 29.641 26.610 1.00 20.00 H new