USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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 9 SER OG : rot 172:sc= 0.32 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 162:sc= 0.00354 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3.05! USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -10.488 1.341 0.502 1.00 0.00 N ATOM 40 CA CYS A 3 -9.111 1.590 0.933 1.00 0.00 C ATOM 41 C CYS A 3 -8.224 0.361 0.716 1.00 0.00 C ATOM 42 O CYS A 3 -8.719 -0.768 0.641 1.00 0.00 O ATOM 43 CB CYS A 3 -9.079 2.011 2.411 1.00 0.00 C ATOM 44 SG CYS A 3 -9.624 0.724 3.586 1.00 0.00 S ATOM 0 HA CYS A 3 -8.716 2.402 0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.063 2.310 2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.711 2.890 2.538 1.00 0.00 H new ATOM 49 N ALA A 4 -6.912 0.602 0.620 1.00 0.00 N ATOM 50 CA ALA A 4 -5.923 -0.458 0.419 1.00 0.00 C ATOM 51 C ALA A 4 -5.518 -1.087 1.757 1.00 0.00 C ATOM 52 O ALA A 4 -5.012 -0.398 2.645 1.00 0.00 O ATOM 53 CB ALA A 4 -4.709 0.103 -0.312 1.00 0.00 C ATOM 0 H ALA A 4 -6.508 1.537 0.680 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.367 -1.244 -0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.975 -0.689 -0.460 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.017 0.497 -1.280 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.265 0.903 0.281 1.00 0.00 H new ATOM 59 N GLU A 5 -5.756 -2.397 1.888 1.00 0.00 N ATOM 60 CA GLU A 5 -5.442 -3.130 3.120 1.00 0.00 C ATOM 61 C GLU A 5 -4.002 -3.690 3.092 1.00 0.00 C ATOM 62 O GLU A 5 -3.148 -3.167 2.370 1.00 0.00 O ATOM 63 CB GLU A 5 -6.499 -4.240 3.360 1.00 0.00 C ATOM 64 CG GLU A 5 -6.539 -5.343 2.304 1.00 0.00 C ATOM 65 CD GLU A 5 -7.741 -6.255 2.457 1.00 0.00 C ATOM 66 OE1 GLU A 5 -8.797 -5.950 1.864 1.00 0.00 O ATOM 67 OE2 GLU A 5 -7.627 -7.275 3.171 1.00 0.00 O ATOM 0 H GLU A 5 -6.166 -2.973 1.153 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.486 -2.438 3.961 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.308 -4.696 4.331 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.484 -3.776 3.414 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.555 -4.891 1.312 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.627 -5.936 2.369 1.00 0.00 H new ATOM 74 N GLU A 6 -3.750 -4.748 3.881 1.00 0.00 N ATOM 75 CA GLU A 6 -2.426 -5.379 3.963 1.00 0.00 C ATOM 76 C GLU A 6 -2.197 -6.345 2.792 1.00 0.00 C ATOM 77 O GLU A 6 -2.859 -7.383 2.687 1.00 0.00 O ATOM 78 CB GLU A 6 -2.233 -6.097 5.319 1.00 0.00 C ATOM 79 CG GLU A 6 -3.347 -7.070 5.709 1.00 0.00 C ATOM 80 CD GLU A 6 -3.096 -7.738 7.049 1.00 0.00 C ATOM 81 OE1 GLU A 6 -3.522 -7.178 8.080 1.00 0.00 O ATOM 82 OE2 GLU A 6 -2.471 -8.819 7.063 1.00 0.00 O ATOM 0 H GLU A 6 -4.454 -5.186 4.475 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.679 -4.588 3.894 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.290 -6.643 5.291 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.142 -5.343 6.101 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.296 -6.534 5.746 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.443 -7.835 4.938 1.00 0.00 H new ATOM 89 N GLY A 7 -1.259 -5.972 1.917 1.00 0.00 N ATOM 90 CA GLY A 7 -0.939 -6.785 0.751 1.00 0.00 C ATOM 91 C GLY A 7 -1.507 -6.207 -0.537 1.00 0.00 C ATOM 92 O GLY A 7 -1.466 -6.860 -1.584 1.00 0.00 O ATOM 0 H GLY A 7 -0.712 -5.115 1.997 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.144 -6.873 0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.329 -7.792 0.896 1.00 0.00 H new ATOM 96 N GLU A 8 -2.037 -4.982 -0.449 1.00 0.00 N ATOM 97 CA GLU A 8 -2.619 -4.290 -1.598 1.00 0.00 C ATOM 98 C GLU A 8 -1.836 -3.017 -1.911 1.00 0.00 C ATOM 99 O GLU A 8 -1.137 -2.482 -1.045 1.00 0.00 O ATOM 100 CB GLU A 8 -4.095 -3.951 -1.333 1.00 0.00 C ATOM 101 CG GLU A 8 -5.037 -5.151 -1.408 1.00 0.00 C ATOM 102 CD GLU A 8 -5.362 -5.564 -2.834 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.620 -6.399 -3.393 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.356 -5.052 -3.389 1.00 0.00 O ATOM 0 H GLU A 8 -2.073 -4.446 0.418 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.563 -4.955 -2.460 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.180 -3.498 -0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.420 -3.203 -2.056 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.584 -5.994 -0.886 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.963 -4.912 -0.885 1.00 0.00 H new ATOM 111 N SER A 9 -1.970 -2.534 -3.152 1.00 0.00 N ATOM 112 CA SER A 9 -1.272 -1.328 -3.606 1.00 0.00 C ATOM 113 C SER A 9 -1.977 -0.054 -3.142 1.00 0.00 C ATOM 114 O SER A 9 -3.196 0.080 -3.291 1.00 0.00 O ATOM 115 CB SER A 9 -1.156 -1.334 -5.129 1.00 0.00 C ATOM 116 OG SER A 9 -2.430 -1.446 -5.744 1.00 0.00 O ATOM 0 H SER A 9 -2.560 -2.965 -3.864 1.00 0.00 H new ATOM 0 HA SER A 9 -0.276 -1.336 -3.163 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.669 -0.418 -5.462 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.524 -2.164 -5.444 1.00 0.00 H new ATOM 0 HG SER A 9 -2.338 -1.322 -6.712 1.00 0.00 H new ATOM 122 N CYS A 10 -1.194 0.870 -2.580 1.00 0.00 N ATOM 123 CA CYS A 10 -1.722 2.144 -2.091 1.00 0.00 C ATOM 124 C CYS A 10 -1.448 3.274 -3.098 1.00 0.00 C ATOM 125 O CYS A 10 -1.291 4.443 -2.723 1.00 0.00 O ATOM 126 CB CYS A 10 -1.128 2.471 -0.712 1.00 0.00 C ATOM 127 SG CYS A 10 0.670 2.766 -0.707 1.00 0.00 S ATOM 0 H CYS A 10 -0.188 0.758 -2.452 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.803 2.054 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.628 3.355 -0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.349 1.648 -0.032 1.00 0.00 H new ATOM 132 N GLU A 11 -1.420 2.906 -4.387 1.00 0.00 N ATOM 133 CA GLU A 11 -1.172 3.855 -5.479 1.00 0.00 C ATOM 134 C GLU A 11 -2.467 4.542 -5.943 1.00 0.00 C ATOM 135 O GLU A 11 -2.424 5.518 -6.698 1.00 0.00 O ATOM 136 CB GLU A 11 -0.475 3.140 -6.660 1.00 0.00 C ATOM 137 CG GLU A 11 -1.301 2.037 -7.334 1.00 0.00 C ATOM 138 CD GLU A 11 -2.025 2.527 -8.574 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.438 2.448 -9.675 1.00 0.00 O ATOM 140 OE2 GLU A 11 -3.177 2.989 -8.444 1.00 0.00 O ATOM 0 H GLU A 11 -1.568 1.946 -4.700 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.512 4.635 -5.100 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.212 3.885 -7.411 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.458 2.705 -6.301 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.644 1.210 -7.604 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.029 1.647 -6.623 1.00 0.00 H new ATOM 147 N VAL A 12 -3.609 4.019 -5.479 1.00 0.00 N ATOM 148 CA VAL A 12 -4.919 4.555 -5.834 1.00 0.00 C ATOM 149 C VAL A 12 -5.678 4.983 -4.565 1.00 0.00 C ATOM 150 O VAL A 12 -6.380 5.998 -4.566 1.00 0.00 O ATOM 151 CB VAL A 12 -5.735 3.524 -6.692 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.069 2.239 -5.923 1.00 0.00 C ATOM 153 CG2 VAL A 12 -6.997 4.152 -7.276 1.00 0.00 C ATOM 0 H VAL A 12 -3.646 3.217 -4.850 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.782 5.441 -6.453 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.083 3.238 -7.517 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.633 1.565 -6.568 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.146 1.752 -5.609 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.666 2.485 -5.045 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.535 3.408 -7.863 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.635 4.506 -6.467 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.723 4.991 -7.916 1.00 0.00 H new ATOM 163 N TYR A 13 -5.517 4.192 -3.496 1.00 0.00 N ATOM 164 CA TYR A 13 -6.156 4.467 -2.215 1.00 0.00 C ATOM 165 C TYR A 13 -5.178 4.249 -1.050 1.00 0.00 C ATOM 166 O TYR A 13 -4.247 3.449 -1.166 1.00 0.00 O ATOM 167 CB TYR A 13 -7.390 3.583 -2.024 1.00 0.00 C ATOM 168 CG TYR A 13 -8.649 4.135 -2.660 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.906 3.963 -4.015 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.585 4.829 -1.900 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.056 4.465 -4.594 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.736 5.333 -2.472 1.00 0.00 C ATOM 173 CZ TYR A 13 -10.967 5.148 -3.820 1.00 0.00 C ATOM 174 OH TYR A 13 -12.113 5.650 -4.392 1.00 0.00 O ATOM 0 H TYR A 13 -4.942 3.349 -3.500 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.465 5.512 -2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.186 2.597 -2.442 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.564 3.446 -0.957 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.194 3.428 -4.626 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.408 4.976 -0.845 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.239 4.322 -5.649 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.452 5.870 -1.867 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.649 6.103 -3.708 1.00 0.00 H new ATOM 184 N PRO A 14 -5.382 4.959 0.101 1.00 0.00 N ATOM 185 CA PRO A 14 -4.516 4.837 1.298 1.00 0.00 C ATOM 186 C PRO A 14 -4.665 3.476 2.001 1.00 0.00 C ATOM 187 O PRO A 14 -5.329 2.581 1.475 1.00 0.00 O ATOM 188 CB PRO A 14 -5.019 5.976 2.204 1.00 0.00 C ATOM 189 CG PRO A 14 -6.427 6.219 1.786 1.00 0.00 C ATOM 190 CD PRO A 14 -6.469 5.945 0.313 1.00 0.00 C ATOM 0 HA PRO A 14 -3.457 4.903 1.048 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.964 5.695 3.256 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.412 6.873 2.081 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.113 5.566 2.325 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.727 7.244 2.002 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.436 5.545 0.009 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.303 6.853 -0.267 1.00 0.00 H new ATOM 198 N CYS A 15 -4.043 3.328 3.182 1.00 0.00 N ATOM 199 CA CYS A 15 -4.130 2.085 3.955 1.00 0.00 C ATOM 200 C CYS A 15 -5.440 2.041 4.757 1.00 0.00 C ATOM 201 O CYS A 15 -6.196 3.019 4.764 1.00 0.00 O ATOM 202 CB CYS A 15 -2.913 1.934 4.871 1.00 0.00 C ATOM 203 SG CYS A 15 -1.303 2.071 4.018 1.00 0.00 S ATOM 0 H CYS A 15 -3.476 4.054 3.619 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.132 1.244 3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.963 2.695 5.650 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.966 0.965 5.368 1.00 0.00 H new ATOM 208 N CYS A 16 -5.704 0.913 5.431 1.00 0.00 N ATOM 209 CA CYS A 16 -6.944 0.749 6.191 1.00 0.00 C ATOM 210 C CYS A 16 -6.702 0.599 7.697 1.00 0.00 C ATOM 211 O CYS A 16 -7.255 1.364 8.492 1.00 0.00 O ATOM 212 CB CYS A 16 -7.719 -0.458 5.655 1.00 0.00 C ATOM 213 SG CYS A 16 -7.976 -0.435 3.850 1.00 0.00 S ATOM 0 H CYS A 16 -5.079 0.108 5.464 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.530 1.658 6.058 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.183 -1.369 5.923 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.690 -0.502 6.149 1.00 0.00 H new ATOM 218 N ASP A 17 -5.876 -0.386 8.083 1.00 0.00 N ATOM 219 CA ASP A 17 -5.577 -0.654 9.500 1.00 0.00 C ATOM 220 C ASP A 17 -4.441 0.234 10.040 1.00 0.00 C ATOM 221 O ASP A 17 -3.933 0.004 11.146 1.00 0.00 O ATOM 222 CB ASP A 17 -5.220 -2.137 9.683 1.00 0.00 C ATOM 223 CG ASP A 17 -6.418 -3.052 9.506 1.00 0.00 C ATOM 224 OD1 ASP A 17 -7.111 -3.327 10.509 1.00 0.00 O ATOM 225 OD2 ASP A 17 -6.662 -3.497 8.363 1.00 0.00 O ATOM 0 H ASP A 17 -5.402 -1.012 7.432 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.472 -0.413 10.074 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.448 -2.412 8.965 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.798 -2.285 10.677 1.00 0.00 H new ATOM 230 N GLY A 18 -4.064 1.259 9.265 1.00 0.00 N ATOM 231 CA GLY A 18 -2.992 2.166 9.665 1.00 0.00 C ATOM 232 C GLY A 18 -1.629 1.693 9.192 1.00 0.00 C ATOM 233 O GLY A 18 -0.624 1.877 9.886 1.00 0.00 O ATOM 0 H GLY A 18 -4.486 1.477 8.362 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.190 3.159 9.261 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.985 2.259 10.751 1.00 0.00 H new ATOM 237 N LEU A 19 -1.608 1.082 8.000 1.00 0.00 N ATOM 238 CA LEU A 19 -0.383 0.553 7.391 1.00 0.00 C ATOM 239 C LEU A 19 0.437 1.663 6.724 1.00 0.00 C ATOM 240 O LEU A 19 -0.051 2.781 6.533 1.00 0.00 O ATOM 241 CB LEU A 19 -0.749 -0.522 6.356 1.00 0.00 C ATOM 242 CG LEU A 19 -1.649 -1.661 6.867 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.660 -2.073 5.805 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.814 -2.858 7.286 1.00 0.00 C ATOM 0 H LEU A 19 -2.442 0.941 7.431 1.00 0.00 H new ATOM 0 HA LEU A 19 0.229 0.115 8.179 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.249 -0.037 5.517 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.173 -0.957 5.970 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.193 -1.293 7.737 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.284 -2.879 6.190 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.287 -1.219 5.549 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.133 -2.416 4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.470 -3.652 7.644 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.241 -3.219 6.432 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.131 -2.564 8.083 1.00 0.00 H new ATOM 256 N ILE A 20 1.686 1.334 6.383 1.00 0.00 N ATOM 257 CA ILE A 20 2.601 2.276 5.739 1.00 0.00 C ATOM 258 C ILE A 20 2.830 1.876 4.280 1.00 0.00 C ATOM 259 O ILE A 20 2.887 0.689 3.954 1.00 0.00 O ATOM 260 CB ILE A 20 3.969 2.347 6.488 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.770 2.826 7.936 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.962 3.269 5.765 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.607 2.075 8.952 1.00 0.00 C ATOM 0 H ILE A 20 2.089 0.411 6.545 1.00 0.00 H new ATOM 0 HA ILE A 20 2.141 3.264 5.777 1.00 0.00 H new ATOM 0 HB ILE A 20 4.386 1.340 6.499 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.012 3.887 7.994 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.717 2.724 8.201 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.903 3.294 6.315 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.141 2.893 4.758 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.548 4.276 5.708 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.411 2.471 9.949 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.349 1.016 8.925 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.664 2.197 8.715 1.00 0.00 H new ATOM 275 N CYS A 21 2.971 2.889 3.418 1.00 0.00 N ATOM 276 CA CYS A 21 3.225 2.677 1.994 1.00 0.00 C ATOM 277 C CYS A 21 4.714 2.425 1.754 1.00 0.00 C ATOM 278 O CYS A 21 5.534 3.351 1.803 1.00 0.00 O ATOM 279 CB CYS A 21 2.752 3.891 1.194 1.00 0.00 C ATOM 280 SG CYS A 21 0.952 3.950 0.919 1.00 0.00 S ATOM 0 H CYS A 21 2.912 3.871 3.688 1.00 0.00 H new ATOM 0 HA CYS A 21 2.669 1.800 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.058 4.798 1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.256 3.894 0.228 1.00 0.00 H new ATOM 285 N TYR A 22 5.047 1.154 1.518 1.00 0.00 N ATOM 286 CA TYR A 22 6.421 0.737 1.279 1.00 0.00 C ATOM 287 C TYR A 22 6.842 1.001 -0.168 1.00 0.00 C ATOM 288 O TYR A 22 6.046 0.794 -1.083 1.00 0.00 O ATOM 289 CB TYR A 22 6.581 -0.746 1.599 1.00 0.00 C ATOM 290 CG TYR A 22 6.786 -1.025 3.070 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.064 -1.039 3.613 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.710 -1.271 3.910 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.264 -1.290 4.956 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.901 -1.524 5.256 1.00 0.00 C ATOM 295 CZ TYR A 22 7.180 -1.532 5.774 1.00 0.00 C ATOM 296 OH TYR A 22 7.373 -1.783 7.112 1.00 0.00 O ATOM 0 H TYR A 22 4.371 0.391 1.488 1.00 0.00 H new ATOM 0 HA TYR A 22 7.066 1.324 1.933 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.696 -1.282 1.255 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.430 -1.141 1.040 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.915 -0.851 2.975 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.708 -1.265 3.507 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.264 -1.297 5.364 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.054 -1.714 5.898 1.00 0.00 H new ATOM 0 HH TYR A 22 6.531 -1.648 7.595 1.00 0.00 H new ATOM 306 N PRO A 23 8.106 1.465 -0.393 1.00 0.00 N ATOM 307 CA PRO A 23 8.628 1.750 -1.747 1.00 0.00 C ATOM 308 C PRO A 23 8.855 0.464 -2.563 1.00 0.00 C ATOM 309 O PRO A 23 9.987 0.113 -2.919 1.00 0.00 O ATOM 310 CB PRO A 23 9.948 2.488 -1.462 1.00 0.00 C ATOM 311 CG PRO A 23 10.379 2.024 -0.111 1.00 0.00 C ATOM 312 CD PRO A 23 9.113 1.748 0.656 1.00 0.00 C ATOM 0 HA PRO A 23 7.935 2.333 -2.354 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.700 2.254 -2.216 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.805 3.568 -1.479 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.994 1.127 -0.184 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.980 2.783 0.389 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.233 0.901 1.331 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.823 2.603 1.266 1.00 0.00 H new ATOM 320 N THR A 24 7.747 -0.222 -2.851 1.00 0.00 N ATOM 321 CA THR A 24 7.771 -1.479 -3.596 1.00 0.00 C ATOM 322 C THR A 24 7.515 -1.234 -5.081 1.00 0.00 C ATOM 323 O THR A 24 6.835 -0.269 -5.447 1.00 0.00 O ATOM 324 CB THR A 24 6.724 -2.482 -3.049 1.00 0.00 C ATOM 325 OG1 THR A 24 5.395 -2.003 -3.288 1.00 0.00 O ATOM 326 CG2 THR A 24 6.908 -2.705 -1.553 1.00 0.00 C ATOM 0 H THR A 24 6.812 0.078 -2.575 1.00 0.00 H new ATOM 0 HA THR A 24 8.764 -1.910 -3.469 1.00 0.00 H new ATOM 0 HB THR A 24 6.872 -3.427 -3.572 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.176 -2.106 -4.238 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.160 -3.413 -1.196 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.905 -3.104 -1.364 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.791 -1.758 -1.027 1.00 0.00 H new ATOM 334 N PHE A 25 8.061 -2.111 -5.923 1.00 0.00 N ATOM 335 CA PHE A 25 7.900 -1.987 -7.364 1.00 0.00 C ATOM 336 C PHE A 25 6.923 -3.031 -7.915 1.00 0.00 C ATOM 337 O PHE A 25 6.885 -4.161 -7.423 1.00 0.00 O ATOM 338 CB PHE A 25 9.254 -2.102 -8.067 1.00 0.00 C ATOM 339 CG PHE A 25 9.855 -0.774 -8.444 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.472 0.026 -7.491 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.800 -0.327 -9.755 1.00 0.00 C ATOM 342 CE1 PHE A 25 11.023 1.245 -7.842 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.348 0.891 -10.110 1.00 0.00 C ATOM 344 CZ PHE A 25 10.960 1.677 -9.153 1.00 0.00 C ATOM 0 H PHE A 25 8.618 -2.913 -5.628 1.00 0.00 H new ATOM 0 HA PHE A 25 7.481 -1.001 -7.564 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.948 -2.633 -7.415 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.136 -2.706 -8.967 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.522 -0.307 -6.465 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.323 -0.938 -10.508 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.502 1.858 -7.093 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.298 1.228 -11.135 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.389 2.629 -9.429 1.00 0.00 H new ATOM 354 N PRO A 26 6.115 -2.656 -8.952 1.00 0.00 N ATOM 355 CA PRO A 26 6.128 -1.313 -9.570 1.00 0.00 C ATOM 356 C PRO A 26 5.396 -0.257 -8.734 1.00 0.00 C ATOM 357 O PRO A 26 5.773 0.920 -8.743 1.00 0.00 O ATOM 358 CB PRO A 26 5.405 -1.512 -10.908 1.00 0.00 C ATOM 359 CG PRO A 26 5.075 -2.972 -11.004 1.00 0.00 C ATOM 360 CD PRO A 26 5.122 -3.519 -9.606 1.00 0.00 C ATOM 0 HA PRO A 26 7.148 -0.941 -9.667 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.500 -0.906 -10.953 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.037 -1.202 -11.740 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.088 -3.117 -11.443 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.789 -3.489 -11.646 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.150 -3.461 -9.116 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.424 -4.566 -9.591 1.00 0.00 H new ATOM 368 N GLU A 27 4.354 -0.691 -8.016 1.00 0.00 N ATOM 369 CA GLU A 27 3.558 0.203 -7.171 1.00 0.00 C ATOM 370 C GLU A 27 3.720 -0.155 -5.681 1.00 0.00 C ATOM 371 O GLU A 27 3.836 -1.336 -5.348 1.00 0.00 O ATOM 372 CB GLU A 27 2.071 0.180 -7.589 1.00 0.00 C ATOM 373 CG GLU A 27 1.474 -1.215 -7.805 1.00 0.00 C ATOM 374 CD GLU A 27 0.226 -1.188 -8.668 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.862 -0.902 -8.129 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.341 -1.452 -9.883 1.00 0.00 O ATOM 0 H GLU A 27 4.042 -1.662 -8.004 1.00 0.00 H new ATOM 0 HA GLU A 27 3.930 1.218 -7.313 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.487 0.693 -6.824 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.961 0.751 -8.511 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.221 -1.857 -8.272 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.233 -1.657 -6.838 1.00 0.00 H new ATOM 383 N PRO A 28 3.725 0.862 -4.755 1.00 0.00 N ATOM 384 CA PRO A 28 3.886 0.628 -3.298 1.00 0.00 C ATOM 385 C PRO A 28 2.749 -0.191 -2.673 1.00 0.00 C ATOM 386 O PRO A 28 1.640 -0.243 -3.216 1.00 0.00 O ATOM 387 CB PRO A 28 3.914 2.042 -2.700 1.00 0.00 C ATOM 388 CG PRO A 28 3.268 2.917 -3.717 1.00 0.00 C ATOM 389 CD PRO A 28 3.592 2.310 -5.052 1.00 0.00 C ATOM 0 HA PRO A 28 4.782 0.041 -3.099 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.376 2.078 -1.753 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.936 2.363 -2.499 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.190 2.965 -3.562 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.646 3.937 -3.650 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.803 2.499 -5.780 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.513 2.720 -5.466 1.00 0.00 H new ATOM 397 N ILE A 29 3.047 -0.821 -1.531 1.00 0.00 N ATOM 398 CA ILE A 29 2.074 -1.645 -0.807 1.00 0.00 C ATOM 399 C ILE A 29 1.908 -1.121 0.624 1.00 0.00 C ATOM 400 O ILE A 29 2.822 -0.496 1.174 1.00 0.00 O ATOM 401 CB ILE A 29 2.499 -3.157 -0.776 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.022 -3.652 -2.157 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.360 -4.063 -0.282 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.068 -3.470 -3.341 1.00 0.00 C ATOM 0 H ILE A 29 3.963 -0.774 -1.085 1.00 0.00 H new ATOM 0 HA ILE A 29 1.123 -1.577 -1.336 1.00 0.00 H new ATOM 0 HB ILE A 29 3.322 -3.224 -0.064 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.951 -3.127 -2.381 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.266 -4.711 -2.072 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.696 -5.100 -0.276 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.073 -3.769 0.728 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.502 -3.964 -0.947 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.538 -3.850 -4.248 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.146 -4.019 -3.153 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.841 -2.411 -3.466 1.00 0.00 H new ATOM 416 N CYS A 30 0.739 -1.390 1.215 1.00 0.00 N ATOM 417 CA CYS A 30 0.429 -0.963 2.577 1.00 0.00 C ATOM 418 C CYS A 30 0.840 -2.037 3.593 1.00 0.00 C ATOM 419 O CYS A 30 0.344 -3.169 3.543 1.00 0.00 O ATOM 420 CB CYS A 30 -1.068 -0.666 2.701 1.00 0.00 C ATOM 421 SG CYS A 30 -1.542 1.045 2.278 1.00 0.00 S ATOM 0 H CYS A 30 -0.014 -1.908 0.762 1.00 0.00 H new ATOM 0 HA CYS A 30 0.994 -0.056 2.792 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.616 -1.351 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.383 -0.874 3.724 1.00 0.00 H new ATOM 426 N GLY A 31 1.754 -1.671 4.500 1.00 0.00 N ATOM 427 CA GLY A 31 2.230 -2.601 5.516 1.00 0.00 C ATOM 428 C GLY A 31 2.746 -1.905 6.762 1.00 0.00 C ATOM 429 O GLY A 31 3.350 -0.832 6.673 1.00 0.00 O ATOM 0 H GLY A 31 2.173 -0.742 4.547 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.419 -3.275 5.792 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.025 -3.216 5.094 1.00 0.00 H new ATOM 433 N VAL A 32 2.507 -2.528 7.925 1.00 0.00 N ATOM 434 CA VAL A 32 2.952 -1.985 9.218 1.00 0.00 C ATOM 435 C VAL A 32 4.347 -2.502 9.587 1.00 0.00 C ATOM 436 O VAL A 32 4.484 -3.719 9.841 1.00 0.00 O ATOM 437 CB VAL A 32 1.958 -2.294 10.385 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.819 -1.286 10.414 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.391 -3.713 10.303 1.00 0.00 C ATOM 440 OXT VAL A 32 5.290 -1.683 9.614 1.00 0.00 O ATOM 0 H VAL A 32 2.005 -3.413 7.997 1.00 0.00 H new ATOM 0 HA VAL A 32 2.986 -0.903 9.089 1.00 0.00 H new ATOM 0 HB VAL A 32 2.530 -2.215 11.309 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.143 -1.525 11.235 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.224 -0.284 10.556 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.273 -1.326 9.471 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.706 -3.880 11.135 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.856 -3.837 9.362 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.207 -4.434 10.354 1.00 0.00 H new