USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 219 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0.0522 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 1.51 K(o=1.5,f=-2.6!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -9.866 3.888 -1.785 1.00 0.00 N ATOM 64 CA CYS A 4 -8.778 4.560 -2.516 1.00 0.00 C ATOM 65 C CYS A 4 -8.969 4.537 -4.055 1.00 0.00 C ATOM 66 O CYS A 4 -8.088 4.965 -4.802 1.00 0.00 O ATOM 67 CB CYS A 4 -7.445 3.896 -2.133 1.00 0.00 C ATOM 68 SG CYS A 4 -7.021 3.854 -0.367 1.00 0.00 S ATOM 0 HA CYS A 4 -8.784 5.611 -2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.459 2.871 -2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.645 4.414 -2.661 1.00 0.00 H new ATOM 73 N ALA A 5 -10.104 4.005 -4.530 1.00 0.00 N ATOM 74 CA ALA A 5 -10.434 3.683 -5.930 1.00 0.00 C ATOM 75 C ALA A 5 -9.404 2.763 -6.636 1.00 0.00 C ATOM 76 O ALA A 5 -9.199 2.836 -7.850 1.00 0.00 O ATOM 77 CB ALA A 5 -10.774 4.977 -6.690 1.00 0.00 C ATOM 0 H ALA A 5 -10.873 3.771 -3.902 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.327 3.058 -5.931 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.018 4.738 -7.725 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.629 5.462 -6.219 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.916 5.649 -6.665 1.00 0.00 H new ATOM 83 N CYS A 6 -8.757 1.884 -5.861 1.00 0.00 N ATOM 84 CA CYS A 6 -7.788 0.888 -6.332 1.00 0.00 C ATOM 85 C CYS A 6 -8.408 -0.177 -7.272 1.00 0.00 C ATOM 86 O CYS A 6 -9.621 -0.419 -7.221 1.00 0.00 O ATOM 87 CB CYS A 6 -7.138 0.241 -5.098 1.00 0.00 C ATOM 88 SG CYS A 6 -5.962 1.327 -4.245 1.00 0.00 S ATOM 0 H CYS A 6 -8.899 1.846 -4.852 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.038 1.393 -6.940 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.920 -0.055 -4.399 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.623 -0.670 -5.404 1.00 0.00 H new ATOM 93 N PRO A 7 -7.594 -0.834 -8.128 1.00 0.00 N ATOM 94 CA PRO A 7 -8.079 -1.778 -9.140 1.00 0.00 C ATOM 95 C PRO A 7 -8.527 -3.132 -8.554 1.00 0.00 C ATOM 96 O PRO A 7 -8.188 -3.494 -7.425 1.00 0.00 O ATOM 97 CB PRO A 7 -6.907 -1.938 -10.116 1.00 0.00 C ATOM 98 CG PRO A 7 -5.680 -1.730 -9.233 1.00 0.00 C ATOM 99 CD PRO A 7 -6.153 -0.643 -8.272 1.00 0.00 C ATOM 0 HA PRO A 7 -8.979 -1.399 -9.625 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.904 -2.923 -10.582 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.952 -1.205 -10.921 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.397 -2.642 -8.708 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.812 -1.413 -9.811 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.650 -0.727 -7.309 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.928 0.349 -8.663 1.00 0.00 H new ATOM 107 N LYS A 8 -9.257 -3.912 -9.365 1.00 0.00 N ATOM 108 CA LYS A 8 -9.779 -5.262 -9.047 1.00 0.00 C ATOM 109 C LYS A 8 -8.742 -6.398 -9.159 1.00 0.00 C ATOM 110 O LYS A 8 -9.066 -7.560 -8.903 1.00 0.00 O ATOM 111 CB LYS A 8 -11.006 -5.557 -9.936 1.00 0.00 C ATOM 112 CG LYS A 8 -12.167 -4.553 -9.794 1.00 0.00 C ATOM 113 CD LYS A 8 -12.710 -4.453 -8.359 1.00 0.00 C ATOM 114 CE LYS A 8 -13.985 -3.602 -8.330 1.00 0.00 C ATOM 115 NZ LYS A 8 -14.519 -3.468 -6.950 1.00 0.00 N ATOM 0 H LYS A 8 -9.515 -3.611 -10.305 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.059 -5.242 -7.994 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.686 -5.575 -10.978 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.376 -6.554 -9.699 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.829 -3.568 -10.117 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.977 -4.847 -10.462 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.921 -5.450 -7.973 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.956 -4.012 -7.707 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.773 -2.613 -8.737 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.741 -4.055 -8.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.381 -2.887 -6.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.744 -4.410 -6.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.806 -3.013 -6.345 1.00 0.00 H new ATOM 129 N ILE A 9 -7.502 -6.070 -9.528 1.00 0.00 N ATOM 130 CA ILE A 9 -6.317 -6.947 -9.512 1.00 0.00 C ATOM 131 C ILE A 9 -6.068 -7.516 -8.108 1.00 0.00 C ATOM 132 O ILE A 9 -6.527 -6.981 -7.096 1.00 0.00 O ATOM 133 CB ILE A 9 -5.101 -6.153 -10.071 1.00 0.00 C ATOM 134 CG1 ILE A 9 -5.345 -5.623 -11.506 1.00 0.00 C ATOM 135 CG2 ILE A 9 -3.767 -6.925 -10.045 1.00 0.00 C ATOM 136 CD1 ILE A 9 -5.631 -6.690 -12.572 1.00 0.00 C ATOM 0 H ILE A 9 -7.280 -5.134 -9.866 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.482 -7.813 -10.154 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.009 -5.314 -9.381 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.185 -4.929 -11.479 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.470 -5.052 -11.816 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.975 -6.297 -10.452 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.523 -7.196 -9.018 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.858 -7.829 -10.647 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.786 -6.208 -13.537 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.784 -7.373 -12.640 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.526 -7.248 -12.297 1.00 0.00 H new ATOM 148 N LEU A 10 -5.346 -8.633 -8.065 1.00 0.00 N ATOM 149 CA LEU A 10 -4.988 -9.384 -6.877 1.00 0.00 C ATOM 150 C LEU A 10 -3.502 -9.775 -6.973 1.00 0.00 C ATOM 151 O LEU A 10 -3.145 -10.792 -7.573 1.00 0.00 O ATOM 152 CB LEU A 10 -5.974 -10.566 -6.774 1.00 0.00 C ATOM 153 CG LEU A 10 -5.619 -11.588 -5.691 1.00 0.00 C ATOM 154 CD1 LEU A 10 -5.643 -10.994 -4.279 1.00 0.00 C ATOM 155 CD2 LEU A 10 -6.585 -12.771 -5.737 1.00 0.00 C ATOM 0 H LEU A 10 -4.975 -9.059 -8.914 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.078 -8.814 -5.952 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.972 -10.175 -6.576 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.016 -11.074 -7.737 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.601 -11.913 -5.904 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.383 -11.766 -3.555 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.922 -10.179 -4.215 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.641 -10.613 -4.061 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.319 -13.488 -4.961 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.602 -12.417 -5.570 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.524 -13.253 -6.713 1.00 0.00 H new ATOM 167 N LYS A 11 -2.631 -8.934 -6.408 1.00 0.00 N ATOM 168 CA LYS A 11 -1.185 -9.169 -6.276 1.00 0.00 C ATOM 169 C LYS A 11 -0.696 -8.699 -4.894 1.00 0.00 C ATOM 170 O LYS A 11 -0.168 -7.587 -4.780 1.00 0.00 O ATOM 171 CB LYS A 11 -0.440 -8.502 -7.454 1.00 0.00 C ATOM 172 CG LYS A 11 1.049 -8.886 -7.550 1.00 0.00 C ATOM 173 CD LYS A 11 1.267 -10.359 -7.937 1.00 0.00 C ATOM 174 CE LYS A 11 2.755 -10.636 -8.182 1.00 0.00 C ATOM 175 NZ LYS A 11 2.987 -12.043 -8.602 1.00 0.00 N ATOM 0 H LYS A 11 -2.921 -8.038 -6.015 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.967 -10.236 -6.330 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.936 -8.775 -8.386 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.520 -7.419 -7.355 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.536 -8.247 -8.286 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.531 -8.693 -6.591 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.896 -11.008 -7.144 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.695 -10.594 -8.835 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.130 -9.960 -8.950 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.319 -10.429 -7.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.004 -12.195 -8.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.651 -12.687 -7.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.468 -12.232 -9.483 1.00 0.00 H new ATOM 189 N PRO A 12 -0.879 -9.509 -3.833 1.00 0.00 N ATOM 190 CA PRO A 12 -0.399 -9.156 -2.501 1.00 0.00 C ATOM 191 C PRO A 12 1.137 -9.183 -2.441 1.00 0.00 C ATOM 192 O PRO A 12 1.784 -9.987 -3.119 1.00 0.00 O ATOM 193 CB PRO A 12 -1.056 -10.164 -1.552 1.00 0.00 C ATOM 194 CG PRO A 12 -1.282 -11.395 -2.429 1.00 0.00 C ATOM 195 CD PRO A 12 -1.551 -10.802 -3.813 1.00 0.00 C ATOM 0 HA PRO A 12 -0.667 -8.138 -2.218 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.413 -10.391 -0.702 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.994 -9.782 -1.149 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.410 -12.049 -2.435 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.125 -11.990 -2.076 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.167 -11.453 -4.598 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.621 -10.689 -3.988 1.00 0.00 H new ATOM 203 N VAL A 13 1.726 -8.300 -1.627 1.00 0.00 N ATOM 204 CA VAL A 13 3.187 -8.122 -1.486 1.00 0.00 C ATOM 205 C VAL A 13 3.570 -7.966 -0.007 1.00 0.00 C ATOM 206 O VAL A 13 2.736 -7.622 0.835 1.00 0.00 O ATOM 207 CB VAL A 13 3.722 -6.930 -2.327 1.00 0.00 C ATOM 208 CG1 VAL A 13 5.186 -7.141 -2.750 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.939 -6.663 -3.625 1.00 0.00 C ATOM 0 H VAL A 13 1.191 -7.670 -1.030 1.00 0.00 H new ATOM 0 HA VAL A 13 3.661 -9.022 -1.878 1.00 0.00 H new ATOM 0 HB VAL A 13 3.607 -6.079 -1.655 1.00 0.00 H new ATOM 0 HG11 VAL A 13 5.522 -6.286 -3.336 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.810 -7.241 -1.862 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.264 -8.046 -3.352 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.381 -5.815 -4.148 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.981 -7.545 -4.263 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.900 -6.439 -3.384 1.00 0.00 H new ATOM 219 N CYS A 14 4.844 -8.213 0.305 1.00 0.00 N ATOM 220 CA CYS A 14 5.409 -8.239 1.663 1.00 0.00 C ATOM 221 C CYS A 14 5.854 -6.861 2.206 1.00 0.00 C ATOM 222 O CYS A 14 6.205 -6.733 3.383 1.00 0.00 O ATOM 223 CB CYS A 14 6.577 -9.237 1.673 1.00 0.00 C ATOM 224 SG CYS A 14 7.967 -8.812 0.589 1.00 0.00 S ATOM 0 H CYS A 14 5.544 -8.409 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 14 4.614 -8.549 2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.948 -9.327 2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.198 -10.217 1.384 1.00 0.00 H new ATOM 0 HG CYS A 14 8.888 -9.725 0.686 1.00 0.00 H new ATOM 229 N GLY A 15 5.827 -5.833 1.349 1.00 0.00 N ATOM 230 CA GLY A 15 6.146 -4.430 1.638 1.00 0.00 C ATOM 231 C GLY A 15 7.541 -4.151 2.220 1.00 0.00 C ATOM 232 O GLY A 15 8.370 -5.044 2.408 1.00 0.00 O ATOM 0 H GLY A 15 5.565 -5.968 0.373 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.040 -3.859 0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.402 -4.048 2.337 1.00 0.00 H new ATOM 236 N SER A 16 7.803 -2.872 2.509 1.00 0.00 N ATOM 237 CA SER A 16 8.996 -2.431 3.250 1.00 0.00 C ATOM 238 C SER A 16 8.844 -2.634 4.772 1.00 0.00 C ATOM 239 O SER A 16 9.795 -3.018 5.455 1.00 0.00 O ATOM 240 CB SER A 16 9.274 -0.957 2.927 1.00 0.00 C ATOM 241 OG SER A 16 10.550 -0.555 3.401 1.00 0.00 O ATOM 0 H SER A 16 7.189 -2.105 2.234 1.00 0.00 H new ATOM 0 HA SER A 16 9.840 -3.045 2.934 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.219 -0.802 1.849 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.503 -0.332 3.378 1.00 0.00 H new ATOM 0 HG SER A 16 10.699 0.388 3.179 1.00 0.00 H new ATOM 247 N ASP A 17 7.632 -2.431 5.309 1.00 0.00 N ATOM 248 CA ASP A 17 7.304 -2.532 6.745 1.00 0.00 C ATOM 249 C ASP A 17 7.201 -3.980 7.282 1.00 0.00 C ATOM 250 O ASP A 17 7.170 -4.189 8.498 1.00 0.00 O ATOM 251 CB ASP A 17 5.998 -1.760 7.019 1.00 0.00 C ATOM 252 CG ASP A 17 6.246 -0.255 7.220 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.705 0.428 6.274 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.984 0.253 8.338 1.00 0.00 O ATOM 0 H ASP A 17 6.823 -2.183 4.739 1.00 0.00 H new ATOM 0 HA ASP A 17 8.140 -2.089 7.286 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.310 -1.905 6.186 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.515 -2.169 7.906 1.00 0.00 H new ATOM 259 N GLY A 18 7.162 -4.982 6.398 1.00 0.00 N ATOM 260 CA GLY A 18 7.146 -6.417 6.725 1.00 0.00 C ATOM 261 C GLY A 18 5.744 -7.032 6.849 1.00 0.00 C ATOM 262 O GLY A 18 5.614 -8.180 7.283 1.00 0.00 O ATOM 0 H GLY A 18 7.140 -4.811 5.393 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.698 -6.957 5.956 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.678 -6.568 7.664 1.00 0.00 H new ATOM 266 N ARG A 19 4.696 -6.271 6.506 1.00 0.00 N ATOM 267 CA ARG A 19 3.271 -6.646 6.608 1.00 0.00 C ATOM 268 C ARG A 19 2.718 -7.194 5.280 1.00 0.00 C ATOM 269 O ARG A 19 3.441 -7.290 4.290 1.00 0.00 O ATOM 270 CB ARG A 19 2.445 -5.445 7.113 1.00 0.00 C ATOM 271 CG ARG A 19 3.117 -4.637 8.238 1.00 0.00 C ATOM 272 CD ARG A 19 2.062 -3.894 9.070 1.00 0.00 C ATOM 273 NE ARG A 19 2.674 -3.012 10.082 1.00 0.00 N ATOM 274 CZ ARG A 19 2.035 -2.251 10.954 1.00 0.00 C ATOM 275 NH1 ARG A 19 0.733 -2.219 11.023 1.00 0.00 N ATOM 276 NH2 ARG A 19 2.697 -1.498 11.786 1.00 0.00 N ATOM 0 H ARG A 19 4.820 -5.331 6.131 1.00 0.00 H new ATOM 0 HA ARG A 19 3.187 -7.456 7.332 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.245 -4.779 6.274 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.481 -5.807 7.469 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.691 -5.305 8.880 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.821 -3.923 7.810 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.430 -3.302 8.408 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.415 -4.618 9.565 1.00 0.00 H new ATOM 0 HE ARG A 19 3.693 -2.987 10.112 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.175 -2.793 10.391 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.273 -1.620 11.709 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.717 -1.492 11.768 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.195 -0.914 12.455 1.00 0.00 H new ATOM 290 N THR A 20 1.428 -7.528 5.245 1.00 0.00 N ATOM 291 CA THR A 20 0.731 -8.054 4.055 1.00 0.00 C ATOM 292 C THR A 20 -0.455 -7.160 3.690 1.00 0.00 C ATOM 293 O THR A 20 -1.303 -6.871 4.537 1.00 0.00 O ATOM 294 CB THR A 20 0.268 -9.505 4.282 1.00 0.00 C ATOM 295 OG1 THR A 20 1.369 -10.309 4.664 1.00 0.00 O ATOM 296 CG2 THR A 20 -0.320 -10.135 3.016 1.00 0.00 C ATOM 0 H THR A 20 0.818 -7.441 6.058 1.00 0.00 H new ATOM 0 HA THR A 20 1.434 -8.052 3.222 1.00 0.00 H new ATOM 0 HB THR A 20 -0.497 -9.464 5.058 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.067 -11.230 4.808 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.631 -11.158 3.229 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.182 -9.554 2.687 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.434 -10.142 2.229 1.00 0.00 H new ATOM 304 N TYR A 21 -0.523 -6.737 2.425 1.00 0.00 N ATOM 305 CA TYR A 21 -1.584 -5.887 1.865 1.00 0.00 C ATOM 306 C TYR A 21 -2.114 -6.449 0.548 1.00 0.00 C ATOM 307 O TYR A 21 -1.417 -7.202 -0.134 1.00 0.00 O ATOM 308 CB TYR A 21 -1.046 -4.463 1.651 1.00 0.00 C ATOM 309 CG TYR A 21 -0.380 -3.809 2.849 1.00 0.00 C ATOM 310 CD1 TYR A 21 -1.161 -3.155 3.823 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.024 -3.829 2.972 1.00 0.00 C ATOM 312 CE1 TYR A 21 -0.541 -2.523 4.919 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.647 -3.196 4.064 1.00 0.00 C ATOM 314 CZ TYR A 21 0.866 -2.542 5.042 1.00 0.00 C ATOM 315 OH TYR A 21 1.473 -1.946 6.104 1.00 0.00 O ATOM 0 H TYR A 21 0.185 -6.985 1.734 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.411 -5.864 2.574 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.328 -4.488 0.831 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.873 -3.829 1.331 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.237 -3.138 3.729 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.623 -4.331 2.227 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.142 -2.024 5.665 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.723 -3.211 4.154 1.00 0.00 H new ATOM 0 HH TYR A 21 2.444 -2.056 6.030 1.00 0.00 H new ATOM 325 N ALA A 22 -3.351 -6.086 0.191 1.00 0.00 N ATOM 326 CA ALA A 22 -4.068 -6.721 -0.913 1.00 0.00 C ATOM 327 C ALA A 22 -3.425 -6.456 -2.292 1.00 0.00 C ATOM 328 O ALA A 22 -3.277 -7.377 -3.096 1.00 0.00 O ATOM 329 CB ALA A 22 -5.539 -6.284 -0.883 1.00 0.00 C ATOM 0 H ALA A 22 -3.878 -5.348 0.658 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.006 -7.800 -0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.076 -6.756 -1.706 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.989 -6.584 0.064 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.599 -5.200 -0.986 1.00 0.00 H new ATOM 335 N ASN A 23 -3.022 -5.203 -2.548 1.00 0.00 N ATOM 336 CA ASN A 23 -2.230 -4.777 -3.709 1.00 0.00 C ATOM 337 C ASN A 23 -1.161 -3.735 -3.315 1.00 0.00 C ATOM 338 O ASN A 23 -1.137 -3.240 -2.187 1.00 0.00 O ATOM 339 CB ASN A 23 -3.188 -4.212 -4.780 1.00 0.00 C ATOM 340 CG ASN A 23 -4.054 -5.284 -5.419 1.00 0.00 C ATOM 341 OD1 ASN A 23 -3.572 -6.181 -6.095 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.354 -5.208 -5.260 1.00 0.00 N ATOM 0 H ASN A 23 -3.249 -4.427 -1.926 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.695 -5.637 -4.112 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.829 -3.457 -4.325 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -2.606 -3.712 -5.554 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.963 -5.898 -5.701 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.756 -4.459 -4.696 1.00 0.00 H new ATOM 349 N SER A 24 -0.318 -3.330 -4.270 1.00 0.00 N ATOM 350 CA SER A 24 0.560 -2.156 -4.122 1.00 0.00 C ATOM 351 C SER A 24 -0.236 -0.858 -3.917 1.00 0.00 C ATOM 352 O SER A 24 0.118 -0.042 -3.067 1.00 0.00 O ATOM 353 CB SER A 24 1.486 -2.051 -5.343 1.00 0.00 C ATOM 354 OG SER A 24 2.375 -0.951 -5.246 1.00 0.00 O ATOM 0 H SER A 24 -0.222 -3.804 -5.168 1.00 0.00 H new ATOM 0 HA SER A 24 1.162 -2.293 -3.224 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.060 -2.972 -5.442 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.884 -1.951 -6.246 1.00 0.00 H new ATOM 0 HG SER A 24 2.947 -0.921 -6.041 1.00 0.00 H new ATOM 360 N CYS A 25 -1.348 -0.687 -4.643 1.00 0.00 N ATOM 361 CA CYS A 25 -2.224 0.488 -4.580 1.00 0.00 C ATOM 362 C CYS A 25 -2.689 0.807 -3.153 1.00 0.00 C ATOM 363 O CYS A 25 -2.449 1.903 -2.644 1.00 0.00 O ATOM 364 CB CYS A 25 -3.424 0.257 -5.507 1.00 0.00 C ATOM 365 SG CYS A 25 -4.537 1.678 -5.659 1.00 0.00 S ATOM 0 H CYS A 25 -1.672 -1.386 -5.312 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.654 1.356 -4.910 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.056 -0.008 -6.498 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.993 -0.597 -5.139 1.00 0.00 H new ATOM 370 N ILE A 26 -3.340 -0.163 -2.502 1.00 0.00 N ATOM 371 CA ILE A 26 -3.862 0.005 -1.135 1.00 0.00 C ATOM 372 C ILE A 26 -2.747 0.329 -0.125 1.00 0.00 C ATOM 373 O ILE A 26 -2.926 1.195 0.731 1.00 0.00 O ATOM 374 CB ILE A 26 -4.739 -1.197 -0.698 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.577 -0.905 0.569 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.927 -2.468 -0.435 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.586 0.241 0.419 1.00 0.00 C ATOM 0 H ILE A 26 -3.521 -1.083 -2.903 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.520 0.874 -1.148 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.403 -1.357 -1.548 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.115 -1.811 0.849 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.900 -0.670 1.390 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.598 -3.272 -0.133 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.400 -2.757 -1.344 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.205 -2.280 0.359 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.128 0.374 1.356 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.057 1.161 0.172 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.291 0.003 -0.377 1.00 0.00 H new ATOM 389 N ALA A 27 -1.571 -0.301 -0.249 1.00 0.00 N ATOM 390 CA ALA A 27 -0.433 -0.040 0.632 1.00 0.00 C ATOM 391 C ALA A 27 0.166 1.364 0.417 1.00 0.00 C ATOM 392 O ALA A 27 0.491 2.057 1.383 1.00 0.00 O ATOM 393 CB ALA A 27 0.608 -1.135 0.406 1.00 0.00 C ATOM 0 H ALA A 27 -1.386 -1.005 -0.964 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.773 -0.058 1.668 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.467 -0.960 1.054 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.171 -2.106 0.638 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.930 -1.121 -0.635 1.00 0.00 H new ATOM 399 N ARG A 28 0.266 1.816 -0.840 1.00 0.00 N ATOM 400 CA ARG A 28 0.737 3.161 -1.209 1.00 0.00 C ATOM 401 C ARG A 28 -0.246 4.265 -0.800 1.00 0.00 C ATOM 402 O ARG A 28 0.188 5.323 -0.346 1.00 0.00 O ATOM 403 CB ARG A 28 1.059 3.178 -2.716 1.00 0.00 C ATOM 404 CG ARG A 28 1.941 4.354 -3.169 1.00 0.00 C ATOM 405 CD ARG A 28 3.329 4.324 -2.511 1.00 0.00 C ATOM 406 NE ARG A 28 4.262 5.269 -3.157 1.00 0.00 N ATOM 407 CZ ARG A 28 5.371 5.775 -2.645 1.00 0.00 C ATOM 408 NH1 ARG A 28 5.751 5.518 -1.424 1.00 0.00 N ATOM 409 NH2 ARG A 28 6.127 6.561 -3.356 1.00 0.00 N ATOM 0 H ARG A 28 0.017 1.245 -1.648 1.00 0.00 H new ATOM 0 HA ARG A 28 1.647 3.382 -0.652 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.558 2.245 -2.978 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.123 3.207 -3.274 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.054 4.325 -4.253 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.445 5.293 -2.925 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.235 4.571 -1.453 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.737 3.315 -2.568 1.00 0.00 H new ATOM 0 HE ARG A 28 4.024 5.564 -4.104 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.186 4.909 -0.832 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.613 5.926 -1.062 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.865 6.790 -4.315 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.981 6.948 -2.954 1.00 0.00 H new ATOM 423 N CYS A 29 -1.553 3.996 -0.875 1.00 0.00 N ATOM 424 CA CYS A 29 -2.619 4.819 -0.288 1.00 0.00 C ATOM 425 C CYS A 29 -2.446 4.944 1.239 1.00 0.00 C ATOM 426 O CYS A 29 -2.472 6.048 1.785 1.00 0.00 O ATOM 427 CB CYS A 29 -3.983 4.197 -0.638 1.00 0.00 C ATOM 428 SG CYS A 29 -5.449 5.147 -0.134 1.00 0.00 S ATOM 0 H CYS A 29 -1.911 3.174 -1.361 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.564 5.826 -0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.025 4.048 -1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.038 3.211 -0.177 1.00 0.00 H new ATOM 433 N ASN A 30 -2.245 3.810 1.925 1.00 0.00 N ATOM 434 CA ASN A 30 -2.070 3.731 3.376 1.00 0.00 C ATOM 435 C ASN A 30 -0.812 4.473 3.882 1.00 0.00 C ATOM 436 O ASN A 30 -0.896 5.215 4.864 1.00 0.00 O ATOM 437 CB ASN A 30 -2.062 2.248 3.786 1.00 0.00 C ATOM 438 CG ASN A 30 -1.994 2.069 5.294 1.00 0.00 C ATOM 439 OD1 ASN A 30 -0.939 1.854 5.872 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.113 2.155 5.979 1.00 0.00 N ATOM 0 H ASN A 30 -2.199 2.898 1.470 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.906 4.245 3.851 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.960 1.763 3.404 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.210 1.750 3.324 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.100 2.042 6.993 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.994 2.334 5.497 1.00 0.00 H new ATOM 447 N GLY A 31 0.339 4.294 3.216 1.00 0.00 N ATOM 448 CA GLY A 31 1.593 5.005 3.517 1.00 0.00 C ATOM 449 C GLY A 31 2.905 4.214 3.362 1.00 0.00 C ATOM 450 O GLY A 31 3.922 4.644 3.909 1.00 0.00 O ATOM 0 H GLY A 31 0.427 3.639 2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.648 5.881 2.871 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.537 5.369 4.543 1.00 0.00 H new ATOM 454 N VAL A 32 2.919 3.076 2.654 1.00 0.00 N ATOM 455 CA VAL A 32 4.079 2.183 2.490 1.00 0.00 C ATOM 456 C VAL A 32 4.512 2.142 1.023 1.00 0.00 C ATOM 457 O VAL A 32 3.706 2.191 0.095 1.00 0.00 O ATOM 458 CB VAL A 32 3.768 0.761 3.008 1.00 0.00 C ATOM 459 CG1 VAL A 32 5.006 -0.149 3.036 1.00 0.00 C ATOM 460 CG2 VAL A 32 3.192 0.785 4.431 1.00 0.00 C ATOM 0 H VAL A 32 2.093 2.738 2.161 1.00 0.00 H new ATOM 0 HA VAL A 32 4.901 2.580 3.086 1.00 0.00 H new ATOM 0 HB VAL A 32 3.038 0.364 2.303 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.725 -1.134 3.409 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.411 -0.244 2.028 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.762 0.285 3.691 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.987 -0.234 4.758 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.912 1.245 5.107 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.267 1.362 4.439 1.00 0.00 H new ATOM 470 N SER A 33 5.820 2.050 0.828 1.00 0.00 N ATOM 471 CA SER A 33 6.504 1.911 -0.468 1.00 0.00 C ATOM 472 C SER A 33 6.706 0.439 -0.842 1.00 0.00 C ATOM 473 O SER A 33 7.254 -0.337 -0.055 1.00 0.00 O ATOM 474 CB SER A 33 7.860 2.622 -0.434 1.00 0.00 C ATOM 475 OG SER A 33 8.417 2.625 -1.739 1.00 0.00 O ATOM 0 H SER A 33 6.477 2.071 1.608 1.00 0.00 H new ATOM 0 HA SER A 33 5.869 2.373 -1.224 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.740 3.644 -0.075 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.532 2.117 0.260 1.00 0.00 H new ATOM 0 HG SER A 33 9.285 3.081 -1.723 1.00 0.00 H new ATOM 481 N ILE A 34 6.260 0.056 -2.045 1.00 0.00 N ATOM 482 CA ILE A 34 6.257 -1.335 -2.547 1.00 0.00 C ATOM 483 C ILE A 34 7.159 -1.523 -3.783 1.00 0.00 C ATOM 484 O ILE A 34 7.687 -2.611 -4.023 1.00 0.00 O ATOM 485 CB ILE A 34 4.799 -1.797 -2.799 1.00 0.00 C ATOM 486 CG1 ILE A 34 3.822 -1.478 -1.637 1.00 0.00 C ATOM 487 CG2 ILE A 34 4.710 -3.297 -3.139 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.136 -2.165 -0.302 1.00 0.00 C ATOM 0 H ILE A 34 5.879 0.720 -2.719 1.00 0.00 H new ATOM 0 HA ILE A 34 6.691 -1.975 -1.779 1.00 0.00 H new ATOM 0 HB ILE A 34 4.483 -1.210 -3.662 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.814 -0.400 -1.478 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.815 -1.762 -1.944 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.668 -3.571 -3.307 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.288 -3.501 -4.040 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.110 -3.882 -2.311 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.393 -1.874 0.441 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.112 -3.247 -0.435 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.127 -1.863 0.038 1.00 0.00 H new