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 -38:sc=0.000907 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= -0.413 K(o=-0.41,f=-4.8!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.007 USER MOD Single : A 30 ASN : amide:sc= 0.541 K(o=0.54,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0643 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -9.290 6.411 -3.089 1.00 0.00 N ATOM 64 CA CYS A 4 -8.317 5.643 -3.871 1.00 0.00 C ATOM 65 C CYS A 4 -9.015 4.613 -4.780 1.00 0.00 C ATOM 66 O CYS A 4 -9.377 3.519 -4.341 1.00 0.00 O ATOM 67 CB CYS A 4 -7.344 4.957 -2.908 1.00 0.00 C ATOM 68 SG CYS A 4 -6.438 6.072 -1.800 1.00 0.00 S ATOM 0 HA CYS A 4 -7.767 6.320 -4.525 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.901 4.242 -2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.622 4.386 -3.492 1.00 0.00 H new ATOM 73 N ALA A 5 -9.198 4.955 -6.056 1.00 0.00 N ATOM 74 CA ALA A 5 -9.793 4.116 -7.107 1.00 0.00 C ATOM 75 C ALA A 5 -8.860 2.970 -7.589 1.00 0.00 C ATOM 76 O ALA A 5 -8.641 2.779 -8.788 1.00 0.00 O ATOM 77 CB ALA A 5 -10.238 5.050 -8.246 1.00 0.00 C ATOM 0 H ALA A 5 -8.922 5.872 -6.407 1.00 0.00 H new ATOM 0 HA ALA A 5 -10.655 3.586 -6.703 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.686 4.460 -9.046 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.971 5.763 -7.867 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.373 5.589 -8.633 1.00 0.00 H new ATOM 83 N CYS A 6 -8.283 2.214 -6.650 1.00 0.00 N ATOM 84 CA CYS A 6 -7.378 1.089 -6.895 1.00 0.00 C ATOM 85 C CYS A 6 -8.029 -0.074 -7.683 1.00 0.00 C ATOM 86 O CYS A 6 -9.254 -0.243 -7.636 1.00 0.00 O ATOM 87 CB CYS A 6 -6.869 0.608 -5.528 1.00 0.00 C ATOM 88 SG CYS A 6 -5.718 1.746 -4.709 1.00 0.00 S ATOM 0 H CYS A 6 -8.441 2.377 -5.656 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.560 1.431 -7.529 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.725 0.444 -4.873 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.377 -0.356 -5.657 1.00 0.00 H new ATOM 93 N PRO A 7 -7.229 -0.919 -8.370 1.00 0.00 N ATOM 94 CA PRO A 7 -7.731 -2.087 -9.100 1.00 0.00 C ATOM 95 C PRO A 7 -8.265 -3.175 -8.155 1.00 0.00 C ATOM 96 O PRO A 7 -7.797 -3.328 -7.023 1.00 0.00 O ATOM 97 CB PRO A 7 -6.544 -2.587 -9.931 1.00 0.00 C ATOM 98 CG PRO A 7 -5.327 -2.146 -9.121 1.00 0.00 C ATOM 99 CD PRO A 7 -5.783 -0.814 -8.528 1.00 0.00 C ATOM 0 HA PRO A 7 -8.581 -1.825 -9.730 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.571 -3.669 -10.057 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.541 -2.150 -10.929 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.073 -2.869 -8.346 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.444 -2.029 -9.749 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.298 -0.627 -7.570 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.521 0.016 -9.185 1.00 0.00 H new ATOM 107 N LYS A 8 -9.230 -3.967 -8.646 1.00 0.00 N ATOM 108 CA LYS A 8 -9.827 -5.118 -7.936 1.00 0.00 C ATOM 109 C LYS A 8 -8.919 -6.354 -7.866 1.00 0.00 C ATOM 110 O LYS A 8 -8.990 -7.127 -6.911 1.00 0.00 O ATOM 111 CB LYS A 8 -11.189 -5.462 -8.567 1.00 0.00 C ATOM 112 CG LYS A 8 -11.146 -5.926 -10.037 1.00 0.00 C ATOM 113 CD LYS A 8 -12.539 -6.296 -10.581 1.00 0.00 C ATOM 114 CE LYS A 8 -13.496 -5.105 -10.758 1.00 0.00 C ATOM 115 NZ LYS A 8 -13.129 -4.246 -11.917 1.00 0.00 N ATOM 0 H LYS A 8 -9.631 -3.824 -9.573 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.963 -4.811 -6.899 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.657 -6.246 -7.971 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.832 -4.584 -8.501 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.718 -5.134 -10.652 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.485 -6.789 -10.123 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.418 -6.794 -11.543 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.999 -7.017 -9.905 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.512 -5.476 -10.892 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.494 -4.503 -9.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.804 -3.458 -11.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.170 -3.868 -11.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.156 -4.811 -12.790 1.00 0.00 H new ATOM 129 N ILE A 9 -8.076 -6.529 -8.883 1.00 0.00 N ATOM 130 CA ILE A 9 -7.158 -7.664 -9.086 1.00 0.00 C ATOM 131 C ILE A 9 -6.188 -7.821 -7.904 1.00 0.00 C ATOM 132 O ILE A 9 -5.495 -6.873 -7.533 1.00 0.00 O ATOM 133 CB ILE A 9 -6.367 -7.493 -10.402 1.00 0.00 C ATOM 134 CG1 ILE A 9 -7.256 -7.224 -11.641 1.00 0.00 C ATOM 135 CG2 ILE A 9 -5.444 -8.698 -10.666 1.00 0.00 C ATOM 136 CD1 ILE A 9 -8.289 -8.313 -11.962 1.00 0.00 C ATOM 0 H ILE A 9 -8.007 -5.844 -9.636 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.762 -8.569 -9.150 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.761 -6.599 -10.253 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.782 -6.281 -11.491 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.610 -7.094 -12.509 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.903 -8.544 -11.600 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.732 -8.798 -9.846 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.043 -9.606 -10.739 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.858 -8.026 -12.846 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.777 -9.256 -12.151 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.967 -8.431 -11.117 1.00 0.00 H new ATOM 148 N LEU A 10 -6.134 -9.030 -7.338 1.00 0.00 N ATOM 149 CA LEU A 10 -5.282 -9.392 -6.199 1.00 0.00 C ATOM 150 C LEU A 10 -3.778 -9.237 -6.503 1.00 0.00 C ATOM 151 O LEU A 10 -3.280 -9.802 -7.480 1.00 0.00 O ATOM 152 CB LEU A 10 -5.656 -10.785 -5.643 1.00 0.00 C ATOM 153 CG LEU A 10 -5.157 -12.042 -6.389 1.00 0.00 C ATOM 154 CD1 LEU A 10 -5.556 -13.286 -5.594 1.00 0.00 C ATOM 155 CD2 LEU A 10 -5.737 -12.185 -7.799 1.00 0.00 C ATOM 0 H LEU A 10 -6.701 -9.810 -7.670 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.480 -8.674 -5.404 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.288 -10.841 -4.619 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.744 -10.840 -5.594 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.076 -11.938 -6.481 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.207 -14.178 -6.115 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.105 -13.245 -4.603 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.641 -13.324 -5.497 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.344 -13.089 -8.264 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.823 -12.250 -7.741 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.457 -11.318 -8.397 1.00 0.00 H new ATOM 167 N LYS A 11 -3.049 -8.494 -5.660 1.00 0.00 N ATOM 168 CA LYS A 11 -1.578 -8.346 -5.704 1.00 0.00 C ATOM 169 C LYS A 11 -0.955 -8.437 -4.294 1.00 0.00 C ATOM 170 O LYS A 11 -0.499 -7.418 -3.764 1.00 0.00 O ATOM 171 CB LYS A 11 -1.184 -7.049 -6.453 1.00 0.00 C ATOM 172 CG LYS A 11 -1.543 -7.014 -7.950 1.00 0.00 C ATOM 173 CD LYS A 11 -0.742 -8.023 -8.791 1.00 0.00 C ATOM 174 CE LYS A 11 -1.221 -7.998 -10.248 1.00 0.00 C ATOM 175 NZ LYS A 11 -0.486 -8.987 -11.079 1.00 0.00 N ATOM 0 H LYS A 11 -3.475 -7.960 -4.902 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.164 -9.181 -6.269 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.667 -6.205 -5.961 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.109 -6.904 -6.351 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.607 -7.218 -8.066 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.367 -6.010 -8.335 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.320 -7.783 -8.746 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.860 -9.025 -8.379 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.289 -8.212 -10.285 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.082 -6.999 -10.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.834 -8.944 -12.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.530 -8.767 -11.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.640 -9.943 -10.698 1.00 0.00 H new ATOM 189 N PRO A 12 -0.918 -9.637 -3.674 1.00 0.00 N ATOM 190 CA PRO A 12 -0.391 -9.841 -2.323 1.00 0.00 C ATOM 191 C PRO A 12 1.145 -9.744 -2.260 1.00 0.00 C ATOM 192 O PRO A 12 1.872 -10.739 -2.334 1.00 0.00 O ATOM 193 CB PRO A 12 -0.942 -11.194 -1.870 1.00 0.00 C ATOM 194 CG PRO A 12 -1.089 -11.969 -3.178 1.00 0.00 C ATOM 195 CD PRO A 12 -1.493 -10.883 -4.175 1.00 0.00 C ATOM 0 HA PRO A 12 -0.712 -9.050 -1.645 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.263 -11.694 -1.180 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.897 -11.088 -1.356 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.157 -12.456 -3.466 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.846 -12.750 -3.102 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.118 -11.111 -5.173 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.578 -10.808 -4.251 1.00 0.00 H new ATOM 203 N VAL A 13 1.644 -8.513 -2.138 1.00 0.00 N ATOM 204 CA VAL A 13 3.064 -8.146 -2.032 1.00 0.00 C ATOM 205 C VAL A 13 3.658 -8.407 -0.635 1.00 0.00 C ATOM 206 O VAL A 13 2.938 -8.500 0.361 1.00 0.00 O ATOM 207 CB VAL A 13 3.251 -6.660 -2.406 1.00 0.00 C ATOM 208 CG1 VAL A 13 3.038 -6.432 -3.906 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.341 -5.709 -1.613 1.00 0.00 C ATOM 0 H VAL A 13 1.035 -7.695 -2.108 1.00 0.00 H new ATOM 0 HA VAL A 13 3.604 -8.786 -2.730 1.00 0.00 H new ATOM 0 HB VAL A 13 4.281 -6.424 -2.139 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.177 -5.376 -4.137 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.758 -7.024 -4.470 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.027 -6.733 -4.180 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.526 -4.682 -1.927 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.298 -5.963 -1.800 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.553 -5.806 -0.548 1.00 0.00 H new ATOM 219 N CYS A 14 4.994 -8.454 -0.557 1.00 0.00 N ATOM 220 CA CYS A 14 5.774 -8.572 0.686 1.00 0.00 C ATOM 221 C CYS A 14 5.949 -7.235 1.456 1.00 0.00 C ATOM 222 O CYS A 14 6.493 -7.209 2.565 1.00 0.00 O ATOM 223 CB CYS A 14 7.132 -9.196 0.321 1.00 0.00 C ATOM 224 SG CYS A 14 8.102 -9.852 1.707 1.00 0.00 S ATOM 0 H CYS A 14 5.585 -8.409 -1.387 1.00 0.00 H new ATOM 0 HA CYS A 14 5.222 -9.206 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.959 -10.003 -0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.730 -8.442 -0.191 1.00 0.00 H new ATOM 0 HG CYS A 14 7.964 -9.074 2.740 1.00 0.00 H new ATOM 229 N GLY A 15 5.489 -6.120 0.875 1.00 0.00 N ATOM 230 CA GLY A 15 5.598 -4.767 1.439 1.00 0.00 C ATOM 231 C GLY A 15 7.044 -4.260 1.572 1.00 0.00 C ATOM 232 O GLY A 15 7.974 -4.811 0.977 1.00 0.00 O ATOM 0 H GLY A 15 5.016 -6.134 -0.029 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.038 -4.076 0.809 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.128 -4.755 2.422 1.00 0.00 H new ATOM 236 N SER A 16 7.229 -3.192 2.356 1.00 0.00 N ATOM 237 CA SER A 16 8.547 -2.647 2.740 1.00 0.00 C ATOM 238 C SER A 16 8.856 -2.845 4.235 1.00 0.00 C ATOM 239 O SER A 16 9.977 -3.208 4.597 1.00 0.00 O ATOM 240 CB SER A 16 8.631 -1.169 2.339 1.00 0.00 C ATOM 241 OG SER A 16 9.931 -0.653 2.570 1.00 0.00 O ATOM 0 H SER A 16 6.451 -2.666 2.754 1.00 0.00 H new ATOM 0 HA SER A 16 9.311 -3.206 2.200 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.374 -1.059 1.285 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.901 -0.592 2.907 1.00 0.00 H new ATOM 0 HG SER A 16 9.960 0.290 2.305 1.00 0.00 H new ATOM 247 N ASP A 17 7.857 -2.689 5.116 1.00 0.00 N ATOM 248 CA ASP A 17 7.989 -2.893 6.574 1.00 0.00 C ATOM 249 C ASP A 17 8.125 -4.376 6.999 1.00 0.00 C ATOM 250 O ASP A 17 8.503 -4.670 8.134 1.00 0.00 O ATOM 251 CB ASP A 17 6.783 -2.234 7.264 1.00 0.00 C ATOM 252 CG ASP A 17 6.966 -2.113 8.789 1.00 0.00 C ATOM 253 OD1 ASP A 17 7.900 -1.399 9.231 1.00 0.00 O ATOM 254 OD2 ASP A 17 6.153 -2.690 9.549 1.00 0.00 O ATOM 0 H ASP A 17 6.916 -2.413 4.835 1.00 0.00 H new ATOM 0 HA ASP A 17 8.924 -2.428 6.887 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.624 -1.242 6.841 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.886 -2.817 7.055 1.00 0.00 H new ATOM 259 N GLY A 18 7.839 -5.315 6.088 1.00 0.00 N ATOM 260 CA GLY A 18 7.882 -6.770 6.305 1.00 0.00 C ATOM 261 C GLY A 18 6.502 -7.368 6.603 1.00 0.00 C ATOM 262 O GLY A 18 6.363 -8.222 7.483 1.00 0.00 O ATOM 0 H GLY A 18 7.559 -5.073 5.138 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.299 -7.252 5.421 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.555 -6.989 7.134 1.00 0.00 H new ATOM 266 N ARG A 19 5.469 -6.874 5.906 1.00 0.00 N ATOM 267 CA ARG A 19 4.033 -7.100 6.153 1.00 0.00 C ATOM 268 C ARG A 19 3.295 -7.397 4.843 1.00 0.00 C ATOM 269 O ARG A 19 3.677 -6.895 3.784 1.00 0.00 O ATOM 270 CB ARG A 19 3.443 -5.835 6.806 1.00 0.00 C ATOM 271 CG ARG A 19 3.975 -5.520 8.217 1.00 0.00 C ATOM 272 CD ARG A 19 3.258 -6.293 9.333 1.00 0.00 C ATOM 273 NE ARG A 19 1.874 -5.815 9.536 1.00 0.00 N ATOM 274 CZ ARG A 19 1.039 -6.159 10.502 1.00 0.00 C ATOM 275 NH1 ARG A 19 1.353 -7.040 11.410 1.00 0.00 N ATOM 276 NH2 ARG A 19 -0.143 -5.618 10.577 1.00 0.00 N ATOM 0 H ARG A 19 5.622 -6.266 5.101 1.00 0.00 H new ATOM 0 HA ARG A 19 3.912 -7.960 6.812 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.647 -4.982 6.159 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.360 -5.944 6.859 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.040 -5.750 8.254 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.873 -4.451 8.404 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.242 -7.355 9.087 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.817 -6.190 10.263 1.00 0.00 H new ATOM 0 HE ARG A 19 1.523 -5.143 8.853 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.269 -7.489 11.390 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.683 -7.281 12.140 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.431 -4.923 9.888 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.781 -5.889 11.325 1.00 0.00 H new ATOM 290 N THR A 20 2.216 -8.171 4.920 1.00 0.00 N ATOM 291 CA THR A 20 1.387 -8.557 3.761 1.00 0.00 C ATOM 292 C THR A 20 0.183 -7.619 3.624 1.00 0.00 C ATOM 293 O THR A 20 -0.506 -7.338 4.608 1.00 0.00 O ATOM 294 CB THR A 20 0.921 -10.019 3.889 1.00 0.00 C ATOM 295 OG1 THR A 20 2.038 -10.855 4.129 1.00 0.00 O ATOM 296 CG2 THR A 20 0.251 -10.536 2.614 1.00 0.00 C ATOM 0 H THR A 20 1.880 -8.559 5.801 1.00 0.00 H new ATOM 0 HA THR A 20 1.996 -8.469 2.861 1.00 0.00 H new ATOM 0 HB THR A 20 0.203 -10.042 4.709 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.739 -11.785 4.212 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.058 -11.571 2.759 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.623 -9.925 2.389 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.956 -10.481 1.785 1.00 0.00 H new ATOM 304 N TYR A 21 -0.090 -7.158 2.400 1.00 0.00 N ATOM 305 CA TYR A 21 -1.212 -6.273 2.050 1.00 0.00 C ATOM 306 C TYR A 21 -2.012 -6.833 0.878 1.00 0.00 C ATOM 307 O TYR A 21 -1.522 -7.693 0.142 1.00 0.00 O ATOM 308 CB TYR A 21 -0.684 -4.863 1.728 1.00 0.00 C ATOM 309 CG TYR A 21 0.149 -4.223 2.824 1.00 0.00 C ATOM 310 CD1 TYR A 21 -0.478 -3.494 3.854 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.551 -4.363 2.816 1.00 0.00 C ATOM 312 CE1 TYR A 21 0.295 -2.908 4.876 1.00 0.00 C ATOM 313 CE2 TYR A 21 2.325 -3.779 3.836 1.00 0.00 C ATOM 314 CZ TYR A 21 1.700 -3.051 4.871 1.00 0.00 C ATOM 315 OH TYR A 21 2.456 -2.501 5.860 1.00 0.00 O ATOM 0 H TYR A 21 0.485 -7.399 1.592 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.884 -6.212 2.906 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.084 -4.915 0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.533 -4.214 1.512 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.552 -3.384 3.860 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.033 -4.920 2.026 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.187 -2.349 5.664 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.399 -3.888 3.827 1.00 0.00 H new ATOM 0 HH TYR A 21 3.402 -2.699 5.697 1.00 0.00 H new ATOM 325 N ALA A 22 -3.250 -6.359 0.713 1.00 0.00 N ATOM 326 CA ALA A 22 -4.179 -6.922 -0.259 1.00 0.00 C ATOM 327 C ALA A 22 -3.686 -6.719 -1.706 1.00 0.00 C ATOM 328 O ALA A 22 -3.411 -7.693 -2.413 1.00 0.00 O ATOM 329 CB ALA A 22 -5.580 -6.338 -0.027 1.00 0.00 C ATOM 0 H ALA A 22 -3.631 -5.579 1.248 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.233 -8.001 -0.114 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.275 -6.759 -0.754 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.915 -6.585 0.980 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.546 -5.255 -0.143 1.00 0.00 H new ATOM 335 N ASN A 23 -3.530 -5.448 -2.109 1.00 0.00 N ATOM 336 CA ASN A 23 -2.901 -5.012 -3.361 1.00 0.00 C ATOM 337 C ASN A 23 -1.828 -3.944 -3.077 1.00 0.00 C ATOM 338 O ASN A 23 -1.845 -3.284 -2.034 1.00 0.00 O ATOM 339 CB ASN A 23 -3.957 -4.477 -4.360 1.00 0.00 C ATOM 340 CG ASN A 23 -5.146 -5.398 -4.600 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.069 -6.606 -4.477 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.293 -4.873 -4.957 1.00 0.00 N ATOM 0 H ASN A 23 -3.854 -4.663 -1.544 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.419 -5.876 -3.818 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.327 -3.519 -3.995 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.467 -4.286 -5.315 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.099 -5.475 -5.126 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.380 -3.863 -5.066 1.00 0.00 H new ATOM 349 N SER A 24 -0.933 -3.711 -4.038 1.00 0.00 N ATOM 350 CA SER A 24 0.125 -2.691 -3.966 1.00 0.00 C ATOM 351 C SER A 24 -0.409 -1.253 -3.878 1.00 0.00 C ATOM 352 O SER A 24 0.080 -0.443 -3.091 1.00 0.00 O ATOM 353 CB SER A 24 1.042 -2.841 -5.187 1.00 0.00 C ATOM 354 OG SER A 24 0.272 -2.859 -6.382 1.00 0.00 O ATOM 0 H SER A 24 -0.920 -4.237 -4.912 1.00 0.00 H new ATOM 0 HA SER A 24 0.676 -2.861 -3.041 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.755 -2.017 -5.218 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.621 -3.761 -5.105 1.00 0.00 H new ATOM 0 HG SER A 24 0.868 -2.953 -7.154 1.00 0.00 H new ATOM 360 N CYS A 25 -1.457 -0.943 -4.646 1.00 0.00 N ATOM 361 CA CYS A 25 -2.146 0.353 -4.658 1.00 0.00 C ATOM 362 C CYS A 25 -2.691 0.738 -3.275 1.00 0.00 C ATOM 363 O CYS A 25 -2.463 1.846 -2.788 1.00 0.00 O ATOM 364 CB CYS A 25 -3.274 0.262 -5.686 1.00 0.00 C ATOM 365 SG CYS A 25 -4.152 1.813 -6.009 1.00 0.00 S ATOM 0 H CYS A 25 -1.865 -1.611 -5.301 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.439 1.138 -4.926 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.859 -0.104 -6.625 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.995 -0.481 -5.345 1.00 0.00 H new ATOM 370 N ILE A 26 -3.382 -0.208 -2.631 1.00 0.00 N ATOM 371 CA ILE A 26 -3.885 -0.090 -1.251 1.00 0.00 C ATOM 372 C ILE A 26 -2.770 0.317 -0.273 1.00 0.00 C ATOM 373 O ILE A 26 -2.978 1.237 0.516 1.00 0.00 O ATOM 374 CB ILE A 26 -4.649 -1.372 -0.808 1.00 0.00 C ATOM 375 CG1 ILE A 26 -6.124 -1.345 -1.280 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.660 -1.559 0.720 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.334 -1.786 -2.731 1.00 0.00 C ATOM 0 H ILE A 26 -3.615 -1.102 -3.063 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.614 0.720 -1.231 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.111 -2.199 -1.271 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.713 -1.991 -0.628 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.512 -0.333 -1.161 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.206 -2.468 0.971 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.636 -1.639 1.084 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.146 -0.703 1.188 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.395 -1.736 -2.976 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.776 -1.127 -3.396 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.980 -2.810 -2.855 1.00 0.00 H new ATOM 389 N ALA A 27 -1.583 -0.298 -0.330 1.00 0.00 N ATOM 390 CA ALA A 27 -0.459 0.085 0.537 1.00 0.00 C ATOM 391 C ALA A 27 -0.044 1.559 0.335 1.00 0.00 C ATOM 392 O ALA A 27 0.079 2.306 1.312 1.00 0.00 O ATOM 393 CB ALA A 27 0.711 -0.878 0.313 1.00 0.00 C ATOM 0 H ALA A 27 -1.374 -1.065 -0.969 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.780 0.007 1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.544 -0.594 0.956 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.397 -1.894 0.553 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.025 -0.832 -0.730 1.00 0.00 H new ATOM 399 N ARG A 28 0.096 2.001 -0.925 1.00 0.00 N ATOM 400 CA ARG A 28 0.396 3.398 -1.302 1.00 0.00 C ATOM 401 C ARG A 28 -0.659 4.370 -0.756 1.00 0.00 C ATOM 402 O ARG A 28 -0.308 5.370 -0.130 1.00 0.00 O ATOM 403 CB ARG A 28 0.543 3.508 -2.836 1.00 0.00 C ATOM 404 CG ARG A 28 1.600 4.521 -3.312 1.00 0.00 C ATOM 405 CD ARG A 28 1.398 5.962 -2.812 1.00 0.00 C ATOM 406 NE ARG A 28 2.230 6.929 -3.558 1.00 0.00 N ATOM 407 CZ ARG A 28 3.544 7.075 -3.523 1.00 0.00 C ATOM 408 NH1 ARG A 28 4.319 6.393 -2.734 1.00 0.00 N ATOM 409 NH2 ARG A 28 4.151 7.917 -4.302 1.00 0.00 N ATOM 0 H ARG A 28 0.002 1.384 -1.732 1.00 0.00 H new ATOM 0 HA ARG A 28 1.344 3.685 -0.847 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.797 2.525 -3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.422 3.785 -3.261 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.582 4.176 -2.989 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.607 4.529 -4.402 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.348 6.236 -2.910 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.643 6.015 -1.751 1.00 0.00 H new ATOM 0 HE ARG A 28 1.727 7.564 -4.178 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.919 5.703 -2.098 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.327 6.548 -2.750 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.614 8.483 -4.959 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.166 8.013 -4.258 1.00 0.00 H new ATOM 423 N CYS A 29 -1.941 4.049 -0.940 1.00 0.00 N ATOM 424 CA CYS A 29 -3.087 4.780 -0.389 1.00 0.00 C ATOM 425 C CYS A 29 -3.019 4.903 1.148 1.00 0.00 C ATOM 426 O CYS A 29 -3.199 5.990 1.701 1.00 0.00 O ATOM 427 CB CYS A 29 -4.374 4.057 -0.809 1.00 0.00 C ATOM 428 SG CYS A 29 -5.912 4.846 -0.266 1.00 0.00 S ATOM 0 H CYS A 29 -2.222 3.242 -1.498 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.072 5.796 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.389 3.977 -1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.346 3.041 -0.415 1.00 0.00 H new ATOM 433 N ASN A 30 -2.755 3.787 1.841 1.00 0.00 N ATOM 434 CA ASN A 30 -2.704 3.705 3.303 1.00 0.00 C ATOM 435 C ASN A 30 -1.510 4.484 3.906 1.00 0.00 C ATOM 436 O ASN A 30 -1.617 4.983 5.028 1.00 0.00 O ATOM 437 CB ASN A 30 -2.671 2.214 3.705 1.00 0.00 C ATOM 438 CG ASN A 30 -3.188 1.900 5.106 1.00 0.00 C ATOM 439 OD1 ASN A 30 -3.857 0.898 5.325 1.00 0.00 O ATOM 440 ND2 ASN A 30 -2.910 2.701 6.110 1.00 0.00 N ATOM 0 H ASN A 30 -2.566 2.894 1.386 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.595 4.182 3.712 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.261 1.648 2.984 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.644 1.857 3.627 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.250 2.482 7.046 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.354 3.542 5.953 1.00 0.00 H new ATOM 447 N GLY A 31 -0.391 4.598 3.178 1.00 0.00 N ATOM 448 CA GLY A 31 0.790 5.384 3.567 1.00 0.00 C ATOM 449 C GLY A 31 2.118 4.614 3.634 1.00 0.00 C ATOM 450 O GLY A 31 3.032 5.058 4.333 1.00 0.00 O ATOM 0 H GLY A 31 -0.278 4.133 2.277 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.904 6.206 2.860 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.601 5.828 4.544 1.00 0.00 H new ATOM 454 N VAL A 32 2.249 3.475 2.942 1.00 0.00 N ATOM 455 CA VAL A 32 3.442 2.616 2.913 1.00 0.00 C ATOM 456 C VAL A 32 3.894 2.425 1.461 1.00 0.00 C ATOM 457 O VAL A 32 3.084 2.328 0.539 1.00 0.00 O ATOM 458 CB VAL A 32 3.177 1.247 3.583 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.483 0.497 3.882 1.00 0.00 C ATOM 460 CG2 VAL A 32 2.417 1.367 4.914 1.00 0.00 C ATOM 0 H VAL A 32 1.494 3.110 2.361 1.00 0.00 H new ATOM 0 HA VAL A 32 4.233 3.105 3.482 1.00 0.00 H new ATOM 0 HB VAL A 32 2.570 0.701 2.861 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.254 -0.459 4.352 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.024 0.324 2.952 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.099 1.094 4.555 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.261 0.374 5.335 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.998 1.970 5.612 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.452 1.843 4.740 1.00 0.00 H new ATOM 470 N SER A 33 5.205 2.373 1.266 1.00 0.00 N ATOM 471 CA SER A 33 5.866 2.157 -0.033 1.00 0.00 C ATOM 472 C SER A 33 6.270 0.689 -0.240 1.00 0.00 C ATOM 473 O SER A 33 6.193 -0.138 0.671 1.00 0.00 O ATOM 474 CB SER A 33 7.072 3.098 -0.170 1.00 0.00 C ATOM 475 OG SER A 33 7.585 3.065 -1.496 1.00 0.00 O ATOM 0 H SER A 33 5.870 2.483 2.031 1.00 0.00 H new ATOM 0 HA SER A 33 5.149 2.392 -0.820 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.777 4.116 0.086 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.851 2.805 0.534 1.00 0.00 H new ATOM 0 HG SER A 33 8.352 3.672 -1.565 1.00 0.00 H new ATOM 481 N ILE A 34 6.685 0.359 -1.466 1.00 0.00 N ATOM 482 CA ILE A 34 7.111 -0.975 -1.930 1.00 0.00 C ATOM 483 C ILE A 34 8.321 -0.854 -2.895 1.00 0.00 C ATOM 484 O ILE A 34 8.664 -1.795 -3.608 1.00 0.00 O ATOM 485 CB ILE A 34 5.921 -1.755 -2.569 1.00 0.00 C ATOM 486 CG1 ILE A 34 4.533 -1.492 -1.922 1.00 0.00 C ATOM 487 CG2 ILE A 34 6.182 -3.278 -2.482 1.00 0.00 C ATOM 488 CD1 ILE A 34 3.358 -1.916 -2.804 1.00 0.00 C ATOM 0 H ILE A 34 6.738 1.054 -2.210 1.00 0.00 H new ATOM 0 HA ILE A 34 7.439 -1.555 -1.067 1.00 0.00 H new ATOM 0 HB ILE A 34 5.876 -1.389 -3.595 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.476 -2.026 -0.974 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.442 -0.430 -1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.347 -3.816 -2.930 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.100 -3.521 -3.018 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.283 -3.571 -1.437 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.421 -1.703 -2.289 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.390 -1.363 -3.743 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.424 -2.984 -3.010 1.00 0.00 H new