USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 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 16 SER OG : rot 23:sc= 0.22 USER MOD Single : A 19 LYS NZ :NH3+ -125:sc= 1.18 (180deg=-0.573) USER MOD Single : A 21 TYR OH : rot 117:sc= 1.06 USER MOD Single : A 24 SER OG : rot -45:sc= 0.848 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -130:sc= 0.814 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 -10.066 -3.004 -1.053 1.00 0.00 N ATOM 26 CA CYS A 2 -8.730 -3.150 -0.520 1.00 0.00 C ATOM 27 C CYS A 2 -7.700 -2.826 -1.586 1.00 0.00 C ATOM 28 O CYS A 2 -7.995 -2.856 -2.783 1.00 0.00 O ATOM 29 CB CYS A 2 -8.493 -4.543 0.071 1.00 0.00 C ATOM 30 SG CYS A 2 -8.517 -5.911 -1.128 1.00 0.00 S ATOM 0 HA CYS A 2 -8.622 -2.439 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.529 -4.545 0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.253 -4.732 0.829 1.00 0.00 H new ATOM 35 N LEU A 3 -6.513 -2.479 -1.133 1.00 0.00 N ATOM 36 CA LEU A 3 -5.419 -2.104 -2.015 1.00 0.00 C ATOM 37 C LEU A 3 -4.562 -3.313 -2.382 1.00 0.00 C ATOM 38 O LEU A 3 -4.033 -3.997 -1.507 1.00 0.00 O ATOM 39 CB LEU A 3 -4.575 -1.046 -1.321 1.00 0.00 C ATOM 40 CG LEU A 3 -5.355 0.183 -0.854 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.470 1.089 -0.019 1.00 0.00 C ATOM 42 CD2 LEU A 3 -5.925 0.942 -2.045 1.00 0.00 C ATOM 0 H LEU A 3 -6.276 -2.448 -0.141 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.830 -1.705 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.085 -1.499 -0.459 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.788 -0.723 -2.002 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.186 -0.154 -0.234 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.042 1.959 0.305 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.113 0.544 0.855 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.619 1.416 -0.616 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.477 1.813 -1.691 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.111 1.267 -2.693 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.596 0.290 -2.604 1.00 0.00 H new ATOM 54 N ALA A 4 -4.436 -3.573 -3.676 1.00 0.00 N ATOM 55 CA ALA A 4 -3.657 -4.707 -4.163 1.00 0.00 C ATOM 56 C ALA A 4 -2.155 -4.420 -4.166 1.00 0.00 C ATOM 57 O ALA A 4 -1.672 -3.524 -3.467 1.00 0.00 O ATOM 58 CB ALA A 4 -4.130 -5.090 -5.558 1.00 0.00 C ATOM 0 H ALA A 4 -4.865 -3.012 -4.412 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.818 -5.541 -3.479 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.547 -5.937 -5.920 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.184 -5.364 -5.522 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.998 -4.244 -6.232 1.00 0.00 H new ATOM 64 N GLU A 5 -1.427 -5.202 -4.949 1.00 0.00 N ATOM 65 CA GLU A 5 0.017 -5.072 -5.061 1.00 0.00 C ATOM 66 C GLU A 5 0.421 -3.752 -5.702 1.00 0.00 C ATOM 67 O GLU A 5 -0.037 -3.403 -6.789 1.00 0.00 O ATOM 68 CB GLU A 5 0.614 -6.241 -5.856 1.00 0.00 C ATOM 69 CG GLU A 5 -0.175 -6.632 -7.100 1.00 0.00 C ATOM 70 CD GLU A 5 -1.174 -7.742 -6.835 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.059 -7.558 -5.971 1.00 0.00 O ATOM 72 OE2 GLU A 5 -1.068 -8.801 -7.481 1.00 0.00 O ATOM 0 H GLU A 5 -1.822 -5.945 -5.525 1.00 0.00 H new ATOM 0 HA GLU A 5 0.415 -5.091 -4.047 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.630 -5.980 -6.153 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.687 -7.109 -5.201 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.703 -5.757 -7.480 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.517 -6.950 -7.879 1.00 0.00 H new ATOM 79 N ALA A 6 1.279 -3.031 -4.991 1.00 0.00 N ATOM 80 CA ALA A 6 1.791 -1.733 -5.426 1.00 0.00 C ATOM 81 C ALA A 6 0.666 -0.718 -5.558 1.00 0.00 C ATOM 82 O ALA A 6 0.666 0.111 -6.466 1.00 0.00 O ATOM 83 CB ALA A 6 2.564 -1.864 -6.734 1.00 0.00 C ATOM 0 H ALA A 6 1.644 -3.332 -4.087 1.00 0.00 H new ATOM 0 HA ALA A 6 2.479 -1.371 -4.662 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.935 -0.885 -7.037 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.405 -2.543 -6.593 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.905 -2.258 -7.508 1.00 0.00 H new ATOM 89 N ALA A 7 -0.291 -0.786 -4.645 1.00 0.00 N ATOM 90 CA ALA A 7 -1.422 0.138 -4.675 1.00 0.00 C ATOM 91 C ALA A 7 -1.229 1.270 -3.680 1.00 0.00 C ATOM 92 O ALA A 7 -0.820 1.037 -2.546 1.00 0.00 O ATOM 93 CB ALA A 7 -2.722 -0.598 -4.400 1.00 0.00 C ATOM 0 H ALA A 7 -0.311 -1.462 -3.881 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.475 0.572 -5.674 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.552 0.108 -4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.873 -1.365 -5.159 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.675 -1.065 -3.416 1.00 0.00 H new ATOM 99 N ASP A 8 -1.526 2.491 -4.107 1.00 0.00 N ATOM 100 CA ASP A 8 -1.384 3.661 -3.247 1.00 0.00 C ATOM 101 C ASP A 8 -2.356 3.594 -2.072 1.00 0.00 C ATOM 102 O ASP A 8 -3.516 3.221 -2.223 1.00 0.00 O ATOM 103 CB ASP A 8 -1.584 4.951 -4.053 1.00 0.00 C ATOM 104 CG ASP A 8 -2.934 5.024 -4.743 1.00 0.00 C ATOM 105 OD1 ASP A 8 -3.911 5.467 -4.104 1.00 0.00 O ATOM 106 OD2 ASP A 8 -3.014 4.622 -5.924 1.00 0.00 O ATOM 0 H ASP A 8 -1.867 2.698 -5.046 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.372 3.667 -2.843 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.477 5.807 -3.387 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.796 5.029 -4.802 1.00 0.00 H new ATOM 111 N CYS A 9 -1.857 3.932 -0.893 1.00 0.00 N ATOM 112 CA CYS A 9 -2.659 3.898 0.316 1.00 0.00 C ATOM 113 C CYS A 9 -3.333 5.237 0.555 1.00 0.00 C ATOM 114 O CYS A 9 -2.860 6.281 0.098 1.00 0.00 O ATOM 115 CB CYS A 9 -1.802 3.541 1.531 1.00 0.00 C ATOM 116 SG CYS A 9 -0.622 2.182 1.248 1.00 0.00 S ATOM 0 H CYS A 9 -0.894 4.235 -0.750 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.422 3.132 0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.249 4.427 1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.460 3.269 2.357 1.00 0.00 H new ATOM 200 N SER A 16 -8.097 -0.297 2.801 1.00 0.00 N ATOM 201 CA SER A 16 -6.944 -0.896 3.455 1.00 0.00 C ATOM 202 C SER A 16 -6.285 -1.905 2.516 1.00 0.00 C ATOM 203 O SER A 16 -6.937 -2.424 1.618 1.00 0.00 O ATOM 204 CB SER A 16 -7.378 -1.575 4.753 1.00 0.00 C ATOM 205 OG SER A 16 -8.145 -0.688 5.548 1.00 0.00 O ATOM 0 HA SER A 16 -6.220 -0.118 3.696 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.963 -2.466 4.525 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.500 -1.903 5.309 1.00 0.00 H new ATOM 0 HG SER A 16 -8.535 0.008 4.979 1.00 0.00 H new ATOM 211 N CYS A 17 -5.001 -2.171 2.712 1.00 0.00 N ATOM 212 CA CYS A 17 -4.279 -3.117 1.860 1.00 0.00 C ATOM 213 C CYS A 17 -4.912 -4.508 1.922 1.00 0.00 C ATOM 214 O CYS A 17 -5.282 -4.980 2.997 1.00 0.00 O ATOM 215 CB CYS A 17 -2.817 -3.233 2.298 1.00 0.00 C ATOM 216 SG CYS A 17 -1.938 -1.646 2.460 1.00 0.00 S ATOM 0 H CYS A 17 -4.436 -1.749 3.449 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.333 -2.737 0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.780 -3.752 3.256 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.285 -3.855 1.578 1.00 0.00 H new ATOM 221 N CYS A 18 -5.002 -5.165 0.773 1.00 0.00 N ATOM 222 CA CYS A 18 -5.547 -6.513 0.698 1.00 0.00 C ATOM 223 C CYS A 18 -4.628 -7.453 1.443 1.00 0.00 C ATOM 224 O CYS A 18 -3.421 -7.237 1.498 1.00 0.00 O ATOM 225 CB CYS A 18 -5.672 -6.991 -0.757 1.00 0.00 C ATOM 226 SG CYS A 18 -6.627 -5.904 -1.869 1.00 0.00 S ATOM 0 H CYS A 18 -4.703 -4.783 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.542 -6.505 1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.670 -7.110 -1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.136 -7.977 -0.757 1.00 0.00 H new ATOM 231 N LYS A 19 -5.187 -8.487 2.024 1.00 0.00 N ATOM 232 CA LYS A 19 -4.387 -9.440 2.755 1.00 0.00 C ATOM 233 C LYS A 19 -3.710 -10.409 1.790 1.00 0.00 C ATOM 234 O LYS A 19 -4.315 -10.836 0.799 1.00 0.00 O ATOM 235 CB LYS A 19 -5.253 -10.192 3.768 1.00 0.00 C ATOM 236 CG LYS A 19 -6.384 -11.003 3.146 1.00 0.00 C ATOM 237 CD LYS A 19 -5.986 -12.461 2.946 1.00 0.00 C ATOM 238 CE LYS A 19 -6.795 -13.120 1.840 1.00 0.00 C ATOM 239 NZ LYS A 19 -6.468 -12.554 0.501 1.00 0.00 N ATOM 0 H LYS A 19 -6.187 -8.690 2.006 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.611 -8.905 3.302 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.617 -10.862 4.346 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.679 -9.474 4.468 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.265 -10.950 3.786 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.661 -10.566 2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.925 -12.518 2.704 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.130 -13.008 3.878 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.601 -14.193 1.838 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.858 -12.989 2.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.340 -12.218 0.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.807 -11.759 0.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.029 -13.289 -0.089 1.00 0.00 H new ATOM 253 N PRO A 20 -2.445 -10.752 2.049 1.00 0.00 N ATOM 254 CA PRO A 20 -1.692 -10.280 3.193 1.00 0.00 C ATOM 255 C PRO A 20 -0.616 -9.239 2.835 1.00 0.00 C ATOM 256 O PRO A 20 0.526 -9.354 3.287 1.00 0.00 O ATOM 257 CB PRO A 20 -1.026 -11.584 3.625 1.00 0.00 C ATOM 258 CG PRO A 20 -0.766 -12.324 2.336 1.00 0.00 C ATOM 259 CD PRO A 20 -1.620 -11.670 1.265 1.00 0.00 C ATOM 0 HA PRO A 20 -2.310 -9.774 3.935 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -0.100 -11.395 4.167 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -1.672 -12.158 4.288 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.290 -12.275 2.070 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.020 -13.379 2.440 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -1.015 -11.144 0.526 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.223 -12.399 0.723 1.00 0.00 H new ATOM 267 N TYR A 21 -0.962 -8.238 2.025 1.00 0.00 N ATOM 268 CA TYR A 21 0.007 -7.210 1.627 1.00 0.00 C ATOM 269 C TYR A 21 0.322 -6.275 2.797 1.00 0.00 C ATOM 270 O TYR A 21 0.024 -6.591 3.953 1.00 0.00 O ATOM 271 CB TYR A 21 -0.499 -6.395 0.416 1.00 0.00 C ATOM 272 CG TYR A 21 -0.847 -7.237 -0.801 1.00 0.00 C ATOM 273 CD1 TYR A 21 -1.889 -8.156 -0.773 1.00 0.00 C ATOM 274 CD2 TYR A 21 -0.124 -7.114 -1.977 1.00 0.00 C ATOM 275 CE1 TYR A 21 -2.199 -8.924 -1.875 1.00 0.00 C ATOM 276 CE2 TYR A 21 -0.428 -7.879 -3.086 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.467 -8.783 -3.030 1.00 0.00 C ATOM 278 OH TYR A 21 -1.772 -9.547 -4.128 1.00 0.00 O ATOM 0 H TYR A 21 -1.896 -8.115 1.634 1.00 0.00 H new ATOM 0 HA TYR A 21 0.923 -7.723 1.332 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.381 -5.829 0.716 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.265 -5.670 0.136 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.468 -8.271 0.131 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.691 -6.408 -2.027 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.013 -9.633 -1.831 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.146 -7.769 -3.994 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.051 -8.964 -4.865 1.00 0.00 H new ATOM 288 N LEU A 22 0.934 -5.134 2.504 1.00 0.00 N ATOM 289 CA LEU A 22 1.288 -4.173 3.542 1.00 0.00 C ATOM 290 C LEU A 22 1.692 -2.838 2.931 1.00 0.00 C ATOM 291 O LEU A 22 2.445 -2.795 1.962 1.00 0.00 O ATOM 292 CB LEU A 22 2.431 -4.719 4.404 1.00 0.00 C ATOM 293 CG LEU A 22 2.879 -3.810 5.552 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.749 -3.618 6.555 1.00 0.00 C ATOM 295 CD2 LEU A 22 4.109 -4.386 6.235 1.00 0.00 C ATOM 0 H LEU A 22 1.195 -4.852 1.559 1.00 0.00 H new ATOM 0 HA LEU A 22 0.411 -4.015 4.170 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.123 -5.678 4.821 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.289 -4.912 3.760 1.00 0.00 H new ATOM 0 HG LEU A 22 3.139 -2.835 5.140 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.086 -2.969 7.363 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.894 -3.162 6.057 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.457 -4.585 6.964 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.415 -3.728 7.049 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.875 -5.373 6.635 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.920 -4.471 5.512 1.00 0.00 H new ATOM 307 N CYS A 23 1.181 -1.755 3.498 1.00 0.00 N ATOM 308 CA CYS A 23 1.483 -0.415 3.012 1.00 0.00 C ATOM 309 C CYS A 23 2.910 -0.018 3.377 1.00 0.00 C ATOM 310 O CYS A 23 3.315 -0.124 4.535 1.00 0.00 O ATOM 311 CB CYS A 23 0.486 0.592 3.591 1.00 0.00 C ATOM 312 SG CYS A 23 0.609 2.255 2.862 1.00 0.00 S ATOM 0 H CYS A 23 0.551 -1.778 4.300 1.00 0.00 H new ATOM 0 HA CYS A 23 1.395 -0.413 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.525 0.214 3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.642 0.665 4.667 1.00 0.00 H new ATOM 317 N SER A 24 3.669 0.433 2.389 1.00 0.00 N ATOM 318 CA SER A 24 5.045 0.839 2.615 1.00 0.00 C ATOM 319 C SER A 24 5.196 2.350 2.452 1.00 0.00 C ATOM 320 O SER A 24 4.798 2.923 1.436 1.00 0.00 O ATOM 321 CB SER A 24 5.983 0.099 1.657 1.00 0.00 C ATOM 322 OG SER A 24 5.613 0.312 0.304 1.00 0.00 O ATOM 0 H SER A 24 3.354 0.526 1.423 1.00 0.00 H new ATOM 0 HA SER A 24 5.317 0.578 3.638 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.007 0.438 1.814 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.963 -0.968 1.878 1.00 0.00 H new ATOM 0 HG SER A 24 4.642 0.213 0.211 1.00 0.00 H new ATOM 328 N CYS A 25 5.780 2.983 3.457 1.00 0.00 N ATOM 329 CA CYS A 25 6.005 4.418 3.446 1.00 0.00 C ATOM 330 C CYS A 25 7.488 4.699 3.259 1.00 0.00 C ATOM 331 O CYS A 25 8.155 5.209 4.157 1.00 0.00 O ATOM 332 CB CYS A 25 5.499 5.057 4.742 1.00 0.00 C ATOM 333 SG CYS A 25 3.691 4.977 4.952 1.00 0.00 S ATOM 0 H CYS A 25 6.111 2.517 4.302 1.00 0.00 H new ATOM 0 HA CYS A 25 5.449 4.856 2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.975 4.562 5.589 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.811 6.101 4.766 1.00 0.00 H new ATOM 338 N ILE A 26 7.994 4.326 2.092 1.00 0.00 N ATOM 339 CA ILE A 26 9.410 4.494 1.749 1.00 0.00 C ATOM 340 C ILE A 26 9.810 5.959 1.536 1.00 0.00 C ATOM 341 O ILE A 26 10.490 6.283 0.567 1.00 0.00 O ATOM 342 CB ILE A 26 9.777 3.684 0.489 1.00 0.00 C ATOM 343 CG1 ILE A 26 8.783 3.965 -0.645 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.821 2.200 0.817 1.00 0.00 C ATOM 345 CD1 ILE A 26 9.156 3.313 -1.959 1.00 0.00 C ATOM 0 H ILE A 26 7.439 3.897 1.352 1.00 0.00 H new ATOM 0 HA ILE A 26 9.965 4.118 2.608 1.00 0.00 H new ATOM 0 HB ILE A 26 10.766 3.993 0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.795 3.616 -0.344 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.709 5.042 -0.793 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.081 1.637 -0.079 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.570 2.020 1.589 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.844 1.878 1.177 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.407 3.557 -2.712 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.130 3.680 -2.284 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.201 2.232 -1.829 1.00 0.00 H new ATOM 357 N PHE A 27 9.404 6.821 2.463 1.00 0.00 N ATOM 358 CA PHE A 27 9.725 8.251 2.426 1.00 0.00 C ATOM 359 C PHE A 27 9.167 8.948 1.184 1.00 0.00 C ATOM 360 O PHE A 27 9.676 9.989 0.769 1.00 0.00 O ATOM 361 CB PHE A 27 11.243 8.466 2.513 1.00 0.00 C ATOM 362 CG PHE A 27 11.820 8.241 3.887 1.00 0.00 C ATOM 363 CD1 PHE A 27 11.619 7.045 4.559 1.00 0.00 C ATOM 364 CD2 PHE A 27 12.571 9.231 4.501 1.00 0.00 C ATOM 365 CE1 PHE A 27 12.155 6.843 5.818 1.00 0.00 C ATOM 366 CE2 PHE A 27 13.109 9.033 5.758 1.00 0.00 C ATOM 367 CZ PHE A 27 12.900 7.838 6.418 1.00 0.00 C ATOM 0 H PHE A 27 8.839 6.549 3.268 1.00 0.00 H new ATOM 0 HA PHE A 27 9.244 8.702 3.294 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.735 7.794 1.810 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.474 9.483 2.196 1.00 0.00 H new ATOM 0 HD1 PHE A 27 11.038 6.262 4.094 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.738 10.168 3.991 1.00 0.00 H new ATOM 0 HE1 PHE A 27 11.991 5.907 6.331 1.00 0.00 H new ATOM 0 HE2 PHE A 27 13.693 9.813 6.224 1.00 0.00 H new ATOM 0 HZ PHE A 27 13.319 7.682 7.401 1.00 0.00 H new ATOM 377 N PHE A 28 8.104 8.399 0.613 1.00 0.00 N ATOM 378 CA PHE A 28 7.475 8.998 -0.556 1.00 0.00 C ATOM 379 C PHE A 28 5.974 9.077 -0.360 1.00 0.00 C ATOM 380 O PHE A 28 5.339 8.108 0.050 1.00 0.00 O ATOM 381 CB PHE A 28 7.770 8.213 -1.837 1.00 0.00 C ATOM 382 CG PHE A 28 9.121 8.487 -2.445 1.00 0.00 C ATOM 383 CD1 PHE A 28 10.287 8.127 -1.791 1.00 0.00 C ATOM 384 CD2 PHE A 28 9.217 9.099 -3.684 1.00 0.00 C ATOM 385 CE1 PHE A 28 11.523 8.375 -2.357 1.00 0.00 C ATOM 386 CE2 PHE A 28 10.449 9.349 -4.257 1.00 0.00 C ATOM 387 CZ PHE A 28 11.604 8.987 -3.591 1.00 0.00 C ATOM 0 H PHE A 28 7.659 7.541 0.940 1.00 0.00 H new ATOM 0 HA PHE A 28 7.894 9.998 -0.665 1.00 0.00 H new ATOM 0 HB2 PHE A 28 7.693 7.148 -1.620 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.001 8.444 -2.574 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.230 7.646 -0.826 1.00 0.00 H new ATOM 0 HD2 PHE A 28 8.317 9.384 -4.209 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.424 8.090 -1.834 1.00 0.00 H new ATOM 0 HE2 PHE A 28 10.509 9.827 -5.224 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.569 9.183 -4.035 1.00 0.00 H new ATOM 397 N TYR A 29 5.426 10.238 -0.654 1.00 0.00 N ATOM 398 CA TYR A 29 3.996 10.475 -0.533 1.00 0.00 C ATOM 399 C TYR A 29 3.295 10.192 -1.863 1.00 0.00 C ATOM 400 O TYR A 29 3.667 10.761 -2.890 1.00 0.00 O ATOM 401 CB TYR A 29 3.735 11.920 -0.095 1.00 0.00 C ATOM 402 CG TYR A 29 2.284 12.211 0.232 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.612 11.484 1.207 1.00 0.00 C ATOM 404 CD2 TYR A 29 1.588 13.210 -0.436 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.287 11.745 1.507 1.00 0.00 C ATOM 406 CE2 TYR A 29 0.264 13.478 -0.142 1.00 0.00 C ATOM 407 CZ TYR A 29 -0.381 12.742 0.830 1.00 0.00 C ATOM 408 OH TYR A 29 -1.699 13.006 1.125 1.00 0.00 O ATOM 0 H TYR A 29 5.956 11.045 -0.983 1.00 0.00 H new ATOM 0 HA TYR A 29 3.594 9.800 0.223 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.346 12.139 0.781 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.061 12.594 -0.888 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.133 10.702 1.740 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.090 13.788 -1.198 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.221 11.171 2.268 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.262 14.259 -0.670 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.021 13.739 0.559 1.00 0.00 H new ATOM 418 N PRO A 30 2.266 9.332 -1.870 1.00 0.00 N ATOM 419 CA PRO A 30 1.786 8.634 -0.693 1.00 0.00 C ATOM 420 C PRO A 30 2.426 7.258 -0.540 1.00 0.00 C ATOM 421 O PRO A 30 3.226 6.834 -1.376 1.00 0.00 O ATOM 422 CB PRO A 30 0.294 8.501 -0.989 1.00 0.00 C ATOM 423 CG PRO A 30 0.203 8.388 -2.481 1.00 0.00 C ATOM 424 CD PRO A 30 1.485 8.953 -3.057 1.00 0.00 C ATOM 0 HA PRO A 30 2.018 9.155 0.236 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.129 7.623 -0.500 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.259 9.366 -0.624 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.074 7.348 -2.780 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.661 8.937 -2.856 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.011 8.215 -3.663 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.291 9.812 -3.699 1.00 0.00 H new ATOM 432 N CYS A 31 2.052 6.554 0.512 1.00 0.00 N ATOM 433 CA CYS A 31 2.573 5.221 0.755 1.00 0.00 C ATOM 434 C CYS A 31 1.845 4.242 -0.159 1.00 0.00 C ATOM 435 O CYS A 31 0.806 4.584 -0.717 1.00 0.00 O ATOM 436 CB CYS A 31 2.372 4.841 2.220 1.00 0.00 C ATOM 437 SG CYS A 31 2.978 6.085 3.406 1.00 0.00 S ATOM 0 H CYS A 31 1.388 6.883 1.213 1.00 0.00 H new ATOM 0 HA CYS A 31 3.642 5.191 0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.310 4.674 2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.880 3.896 2.411 1.00 0.00 H new ATOM 442 N SER A 32 2.382 3.046 -0.343 1.00 0.00 N ATOM 443 CA SER A 32 1.741 2.077 -1.225 1.00 0.00 C ATOM 444 C SER A 32 1.895 0.645 -0.719 1.00 0.00 C ATOM 445 O SER A 32 2.974 0.239 -0.283 1.00 0.00 O ATOM 446 CB SER A 32 2.313 2.213 -2.637 1.00 0.00 C ATOM 447 OG SER A 32 3.702 2.508 -2.597 1.00 0.00 O ATOM 0 H SER A 32 3.244 2.724 0.097 1.00 0.00 H new ATOM 0 HA SER A 32 0.673 2.293 -1.240 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.150 1.288 -3.190 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.785 3.002 -3.173 1.00 0.00 H new ATOM 0 HG SER A 32 3.890 3.276 -3.176 1.00 0.00 H new ATOM 453 N CYS A 33 0.805 -0.114 -0.786 1.00 0.00 N ATOM 454 CA CYS A 33 0.804 -1.501 -0.352 1.00 0.00 C ATOM 455 C CYS A 33 1.602 -2.348 -1.314 1.00 0.00 C ATOM 456 O CYS A 33 1.406 -2.272 -2.528 1.00 0.00 O ATOM 457 CB CYS A 33 -0.618 -2.062 -0.266 1.00 0.00 C ATOM 458 SG CYS A 33 -1.813 -0.957 0.555 1.00 0.00 S ATOM 0 H CYS A 33 -0.093 0.215 -1.140 1.00 0.00 H new ATOM 0 HA CYS A 33 1.255 -1.531 0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.973 -2.277 -1.274 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.590 -3.010 0.271 1.00 0.00 H new ATOM 463 N ARG A 34 2.488 -3.155 -0.757 1.00 0.00 N ATOM 464 CA ARG A 34 3.331 -4.051 -1.521 1.00 0.00 C ATOM 465 C ARG A 34 3.044 -5.477 -1.088 1.00 0.00 C ATOM 466 O ARG A 34 2.627 -5.704 0.056 1.00 0.00 O ATOM 467 CB ARG A 34 4.815 -3.743 -1.279 1.00 0.00 C ATOM 468 CG ARG A 34 5.191 -2.287 -1.485 1.00 0.00 C ATOM 469 CD ARG A 34 4.924 -1.830 -2.909 1.00 0.00 C ATOM 470 NE ARG A 34 5.088 -0.382 -3.061 1.00 0.00 N ATOM 471 CZ ARG A 34 6.254 0.265 -2.970 1.00 0.00 C ATOM 472 NH1 ARG A 34 7.388 -0.402 -2.766 1.00 0.00 N ATOM 473 NH2 ARG A 34 6.278 1.587 -3.080 1.00 0.00 N ATOM 0 H ARG A 34 2.642 -3.205 0.250 1.00 0.00 H new ATOM 0 HA ARG A 34 3.117 -3.920 -2.582 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.073 -4.032 -0.260 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.416 -4.360 -1.947 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.626 -1.664 -0.792 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.246 -2.148 -1.251 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.603 -2.345 -3.588 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.911 -2.112 -3.196 1.00 0.00 H new ATOM 0 HE ARG A 34 4.253 0.172 -3.250 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.373 -1.418 -2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.272 0.103 -2.698 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.411 2.102 -3.233 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.164 2.088 -3.012 1.00 0.00 H new ATOM 487 N PRO A 35 3.263 -6.455 -1.980 1.00 0.00 N ATOM 488 CA PRO A 35 3.046 -7.864 -1.661 1.00 0.00 C ATOM 489 C PRO A 35 3.897 -8.269 -0.464 1.00 0.00 C ATOM 490 O PRO A 35 4.930 -7.656 -0.202 1.00 0.00 O ATOM 491 CB PRO A 35 3.494 -8.612 -2.919 1.00 0.00 C ATOM 492 CG PRO A 35 3.506 -7.592 -4.008 1.00 0.00 C ATOM 493 CD PRO A 35 3.756 -6.263 -3.351 1.00 0.00 C ATOM 0 HA PRO A 35 2.011 -8.081 -1.397 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.482 -9.052 -2.783 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.811 -9.428 -3.154 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.283 -7.815 -4.739 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.557 -7.587 -4.544 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.814 -6.003 -3.363 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.224 -5.459 -3.859 1.00 0.00 H new