USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 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 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -164:sc= -0.0316 (180deg=-0.32) USER MOD Single : A 37 HIS : no HD1:sc= -0.605 K(o=-0.6,f=-0.024) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N PRO A 3 17.198 -7.411 -10.944 1.00 0.00 N ATOM 27 CA PRO A 3 17.147 -6.032 -10.367 1.00 0.00 C ATOM 28 C PRO A 3 16.108 -5.916 -9.253 1.00 0.00 C ATOM 29 O PRO A 3 16.347 -5.271 -8.233 1.00 0.00 O ATOM 30 CB PRO A 3 16.769 -5.152 -11.563 1.00 0.00 C ATOM 31 CG PRO A 3 17.179 -5.924 -12.768 1.00 0.00 C ATOM 32 CD PRO A 3 17.006 -7.397 -12.399 1.00 0.00 C ATOM 0 HA PRO A 3 18.091 -5.745 -9.905 1.00 0.00 H new ATOM 0 HB2 PRO A 3 15.699 -4.944 -11.575 1.00 0.00 H new ATOM 0 HB3 PRO A 3 17.280 -4.190 -11.520 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.563 -5.662 -13.628 1.00 0.00 H new ATOM 0 HG3 PRO A 3 18.213 -5.707 -13.038 1.00 0.00 H new ATOM 0 HD2 PRO A 3 16.019 -7.767 -12.677 1.00 0.00 H new ATOM 0 HD3 PRO A 3 17.737 -8.026 -12.906 1.00 0.00 H new ATOM 40 N VAL A 4 14.955 -6.547 -9.458 1.00 0.00 N ATOM 41 CA VAL A 4 13.888 -6.508 -8.463 1.00 0.00 C ATOM 42 C VAL A 4 14.334 -7.181 -7.169 1.00 0.00 C ATOM 43 O VAL A 4 14.130 -6.647 -6.079 1.00 0.00 O ATOM 44 CB VAL A 4 12.643 -7.215 -9.006 1.00 0.00 C ATOM 45 CG1 VAL A 4 11.608 -7.359 -7.888 1.00 0.00 C ATOM 46 CG2 VAL A 4 12.046 -6.391 -10.149 1.00 0.00 C ATOM 0 H VAL A 4 14.737 -7.086 -10.296 1.00 0.00 H new ATOM 0 HA VAL A 4 13.652 -5.465 -8.252 1.00 0.00 H new ATOM 0 HB VAL A 4 12.919 -8.203 -9.375 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.722 -7.862 -8.275 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.032 -7.946 -7.073 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.332 -6.371 -7.518 1.00 0.00 H new ATOM 0 HG21 VAL A 4 11.160 -6.894 -10.536 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.771 -5.403 -9.780 1.00 0.00 H new ATOM 0 HG23 VAL A 4 12.782 -6.288 -10.946 1.00 0.00 H new ATOM 56 N CYS A 5 14.948 -8.353 -7.298 1.00 0.00 N ATOM 57 CA CYS A 5 15.423 -9.090 -6.133 1.00 0.00 C ATOM 58 C CYS A 5 16.546 -8.326 -5.437 1.00 0.00 C ATOM 59 O CYS A 5 16.616 -8.288 -4.208 1.00 0.00 O ATOM 60 CB CYS A 5 15.924 -10.471 -6.555 1.00 0.00 C ATOM 61 SG CYS A 5 14.513 -11.585 -6.772 1.00 0.00 S ATOM 0 H CYS A 5 15.127 -8.810 -8.192 1.00 0.00 H new ATOM 0 HA CYS A 5 14.593 -9.205 -5.436 1.00 0.00 H new ATOM 0 HB2 CYS A 5 16.488 -10.396 -7.485 1.00 0.00 H new ATOM 0 HB3 CYS A 5 16.603 -10.869 -5.801 1.00 0.00 H new ATOM 0 HG CYS A 5 14.939 -12.759 -7.133 1.00 0.00 H new ATOM 66 N ALA A 6 17.424 -7.722 -6.232 1.00 0.00 N ATOM 67 CA ALA A 6 18.543 -6.966 -5.681 1.00 0.00 C ATOM 68 C ALA A 6 18.041 -5.793 -4.845 1.00 0.00 C ATOM 69 O ALA A 6 18.548 -5.537 -3.752 1.00 0.00 O ATOM 70 CB ALA A 6 19.425 -6.440 -6.818 1.00 0.00 C ATOM 0 H ALA A 6 17.383 -7.741 -7.251 1.00 0.00 H new ATOM 0 HA ALA A 6 19.125 -7.630 -5.042 1.00 0.00 H new ATOM 0 HB1 ALA A 6 20.259 -5.876 -6.400 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.809 -7.279 -7.399 1.00 0.00 H new ATOM 0 HB3 ALA A 6 18.836 -5.790 -7.465 1.00 0.00 H new ATOM 76 N VAL A 7 17.041 -5.084 -5.363 1.00 0.00 N ATOM 77 CA VAL A 7 16.478 -3.942 -4.653 1.00 0.00 C ATOM 78 C VAL A 7 15.849 -4.382 -3.335 1.00 0.00 C ATOM 79 O VAL A 7 16.049 -3.749 -2.298 1.00 0.00 O ATOM 80 CB VAL A 7 15.422 -3.255 -5.522 1.00 0.00 C ATOM 81 CG1 VAL A 7 14.688 -2.198 -4.696 1.00 0.00 C ATOM 82 CG2 VAL A 7 16.103 -2.584 -6.718 1.00 0.00 C ATOM 0 H VAL A 7 16.607 -5.279 -6.265 1.00 0.00 H new ATOM 0 HA VAL A 7 17.284 -3.241 -4.438 1.00 0.00 H new ATOM 0 HB VAL A 7 14.708 -3.997 -5.879 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.936 -1.709 -5.316 1.00 0.00 H new ATOM 0 HG12 VAL A 7 14.202 -2.674 -3.844 1.00 0.00 H new ATOM 0 HG13 VAL A 7 15.402 -1.456 -4.338 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.351 -2.095 -7.337 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.818 -1.843 -6.361 1.00 0.00 H new ATOM 0 HG23 VAL A 7 16.626 -3.337 -7.309 1.00 0.00 H new ATOM 92 N ALA A 8 15.088 -5.472 -3.384 1.00 0.00 N ATOM 93 CA ALA A 8 14.435 -5.988 -2.185 1.00 0.00 C ATOM 94 C ALA A 8 15.471 -6.438 -1.161 1.00 0.00 C ATOM 95 O ALA A 8 15.300 -6.231 0.042 1.00 0.00 O ATOM 96 CB ALA A 8 13.531 -7.167 -2.551 1.00 0.00 C ATOM 0 H ALA A 8 14.910 -6.010 -4.232 1.00 0.00 H new ATOM 0 HA ALA A 8 13.834 -5.190 -1.749 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.047 -7.547 -1.651 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.772 -6.837 -3.260 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.130 -7.958 -3.003 1.00 0.00 H new ATOM 102 N ALA A 9 16.548 -7.051 -1.644 1.00 0.00 N ATOM 103 CA ALA A 9 17.608 -7.523 -0.759 1.00 0.00 C ATOM 104 C ALA A 9 18.290 -6.347 -0.066 1.00 0.00 C ATOM 105 O ALA A 9 18.657 -6.433 1.106 1.00 0.00 O ATOM 106 CB ALA A 9 18.643 -8.315 -1.561 1.00 0.00 C ATOM 0 H ALA A 9 16.709 -7.231 -2.635 1.00 0.00 H new ATOM 0 HA ALA A 9 17.164 -8.169 -0.002 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.431 -8.664 -0.894 1.00 0.00 H new ATOM 0 HB2 ALA A 9 18.161 -9.171 -2.032 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.076 -7.674 -2.329 1.00 0.00 H new ATOM 123 N ALA A 11 17.054 -3.388 0.818 1.00 0.00 N ATOM 124 CA ALA A 11 16.235 -2.932 1.936 1.00 0.00 C ATOM 125 C ALA A 11 16.267 -3.948 3.074 1.00 0.00 C ATOM 126 O ALA A 11 16.423 -3.584 4.239 1.00 0.00 O ATOM 127 CB ALA A 11 14.791 -2.726 1.474 1.00 0.00 C ATOM 0 HA ALA A 11 16.640 -1.987 2.297 1.00 0.00 H new ATOM 0 HB1 ALA A 11 14.185 -2.386 2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 11 14.766 -1.978 0.682 1.00 0.00 H new ATOM 0 HB3 ALA A 11 14.392 -3.668 1.097 1.00 0.00 H new ATOM 133 N ALA A 12 16.121 -5.222 2.726 1.00 0.00 N ATOM 134 CA ALA A 12 16.138 -6.283 3.727 1.00 0.00 C ATOM 135 C ALA A 12 17.497 -6.350 4.417 1.00 0.00 C ATOM 136 O ALA A 12 17.582 -6.608 5.619 1.00 0.00 O ATOM 137 CB ALA A 12 15.832 -7.630 3.068 1.00 0.00 C ATOM 0 H ALA A 12 15.991 -5.544 1.767 1.00 0.00 H new ATOM 0 HA ALA A 12 15.375 -6.062 4.473 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.847 -8.416 3.823 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.847 -7.592 2.603 1.00 0.00 H new ATOM 0 HB3 ALA A 12 16.584 -7.842 2.308 1.00 0.00 H new ATOM 143 N ALA A 13 18.557 -6.116 3.650 1.00 0.00 N ATOM 144 CA ALA A 13 19.908 -6.155 4.197 1.00 0.00 C ATOM 145 C ALA A 13 20.086 -5.085 5.272 1.00 0.00 C ATOM 146 O ALA A 13 20.725 -5.323 6.301 1.00 0.00 O ATOM 147 CB ALA A 13 20.930 -5.930 3.080 1.00 0.00 C ATOM 0 H ALA A 13 18.507 -5.899 2.655 1.00 0.00 H new ATOM 0 HA ALA A 13 20.068 -7.135 4.646 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.937 -5.961 3.496 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.825 -6.712 2.328 1.00 0.00 H new ATOM 0 HB3 ALA A 13 20.757 -4.957 2.619 1.00 0.00 H new ATOM 153 N ALA A 14 19.514 -3.912 5.030 1.00 0.00 N ATOM 154 CA ALA A 14 19.612 -2.814 5.987 1.00 0.00 C ATOM 155 C ALA A 14 18.925 -3.178 7.298 1.00 0.00 C ATOM 156 O ALA A 14 19.388 -2.814 8.372 1.00 0.00 O ATOM 157 CB ALA A 14 18.980 -1.550 5.398 1.00 0.00 C ATOM 0 H ALA A 14 18.982 -3.696 4.187 1.00 0.00 H new ATOM 0 HA ALA A 14 20.666 -2.627 6.191 1.00 0.00 H new ATOM 0 HB1 ALA A 14 19.057 -0.735 6.118 1.00 0.00 H new ATOM 0 HB2 ALA A 14 19.502 -1.275 4.482 1.00 0.00 H new ATOM 0 HB3 ALA A 14 17.930 -1.738 5.174 1.00 0.00 H new ATOM 170 N ALA A 16 19.067 -5.076 9.498 1.00 0.00 N ATOM 171 CA ALA A 16 20.022 -5.149 10.595 1.00 0.00 C ATOM 172 C ALA A 16 21.148 -4.136 10.401 1.00 0.00 C ATOM 173 O ALA A 16 21.478 -3.372 11.306 1.00 0.00 O ATOM 174 CB ALA A 16 20.614 -6.558 10.682 1.00 0.00 C ATOM 0 HA ALA A 16 19.496 -4.916 11.521 1.00 0.00 H new ATOM 0 HB1 ALA A 16 21.327 -6.603 11.505 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.815 -7.279 10.855 1.00 0.00 H new ATOM 0 HB3 ALA A 16 21.123 -6.797 9.748 1.00 0.00 H new ATOM 180 N ALA A 17 21.738 -4.138 9.207 1.00 0.00 N ATOM 181 CA ALA A 17 22.832 -3.221 8.905 1.00 0.00 C ATOM 182 C ALA A 17 22.377 -1.773 9.038 1.00 0.00 C ATOM 183 O ALA A 17 23.023 -0.971 9.708 1.00 0.00 O ATOM 184 CB ALA A 17 23.341 -3.468 7.483 1.00 0.00 C ATOM 0 H ALA A 17 21.479 -4.759 8.440 1.00 0.00 H new ATOM 0 HA ALA A 17 23.636 -3.401 9.618 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.158 -2.780 7.264 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.698 -4.494 7.398 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.530 -3.306 6.773 1.00 0.00 H new ATOM 190 N CYS A 18 21.261 -1.448 8.401 1.00 0.00 N ATOM 191 CA CYS A 18 20.724 -0.096 8.462 1.00 0.00 C ATOM 192 C CYS A 18 20.339 0.269 9.890 1.00 0.00 C ATOM 193 O CYS A 18 20.581 1.388 10.341 1.00 0.00 O ATOM 194 CB CYS A 18 19.489 0.019 7.559 1.00 0.00 C ATOM 195 SG CYS A 18 19.994 -0.113 5.825 1.00 0.00 S ATOM 0 H CYS A 18 20.712 -2.098 7.839 1.00 0.00 H new ATOM 0 HA CYS A 18 21.496 0.592 8.118 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.774 -0.767 7.801 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.987 0.971 7.731 1.00 0.00 H new ATOM 268 N ILE A 25 28.277 1.143 7.469 1.00 0.00 N ATOM 269 CA ILE A 25 27.518 1.495 6.273 1.00 0.00 C ATOM 270 C ILE A 25 27.944 2.861 5.744 1.00 0.00 C ATOM 271 O ILE A 25 28.194 3.023 4.552 1.00 0.00 O ATOM 272 CB ILE A 25 26.024 1.517 6.597 1.00 0.00 C ATOM 273 CG1 ILE A 25 25.268 2.235 5.475 1.00 0.00 C ATOM 274 CG2 ILE A 25 25.792 2.248 7.920 1.00 0.00 C ATOM 275 CD1 ILE A 25 25.792 1.767 4.116 1.00 0.00 C ATOM 0 HA ILE A 25 27.717 0.746 5.506 1.00 0.00 H new ATOM 0 HB ILE A 25 25.660 0.493 6.684 1.00 0.00 H new ATOM 0 HG12 ILE A 25 24.200 2.030 5.554 1.00 0.00 H new ATOM 0 HG13 ILE A 25 25.393 3.313 5.572 1.00 0.00 H new ATOM 0 HG21 ILE A 25 24.726 2.261 8.146 1.00 0.00 H new ATOM 0 HG22 ILE A 25 26.326 1.733 8.719 1.00 0.00 H new ATOM 0 HG23 ILE A 25 26.158 3.271 7.839 1.00 0.00 H new ATOM 0 HD11 ILE A 25 25.251 2.280 3.321 1.00 0.00 H new ATOM 0 HD12 ILE A 25 26.855 1.995 4.038 1.00 0.00 H new ATOM 0 HD13 ILE A 25 25.644 0.691 4.020 1.00 0.00 H new ATOM 287 N PHE A 26 28.026 3.834 6.641 1.00 0.00 N ATOM 288 CA PHE A 26 28.433 5.185 6.259 1.00 0.00 C ATOM 289 C PHE A 26 29.833 5.169 5.655 1.00 0.00 C ATOM 290 O PHE A 26 30.149 5.964 4.769 1.00 0.00 O ATOM 291 CB PHE A 26 28.405 6.109 7.478 1.00 0.00 C ATOM 292 CG PHE A 26 28.362 7.547 7.020 1.00 0.00 C ATOM 293 CD1 PHE A 26 27.196 8.061 6.439 1.00 0.00 C ATOM 294 CD2 PHE A 26 29.485 8.367 7.179 1.00 0.00 C ATOM 295 CE1 PHE A 26 27.155 9.396 6.016 1.00 0.00 C ATOM 296 CE2 PHE A 26 29.444 9.701 6.757 1.00 0.00 C ATOM 297 CZ PHE A 26 28.278 10.215 6.175 1.00 0.00 C ATOM 0 H PHE A 26 27.818 3.718 7.633 1.00 0.00 H new ATOM 0 HA PHE A 26 27.732 5.558 5.512 1.00 0.00 H new ATOM 0 HB2 PHE A 26 27.535 5.887 8.096 1.00 0.00 H new ATOM 0 HB3 PHE A 26 29.287 5.939 8.096 1.00 0.00 H new ATOM 0 HD1 PHE A 26 26.329 7.429 6.317 1.00 0.00 H new ATOM 0 HD2 PHE A 26 30.384 7.970 7.628 1.00 0.00 H new ATOM 0 HE1 PHE A 26 26.256 9.793 5.567 1.00 0.00 H new ATOM 0 HE2 PHE A 26 30.311 10.334 6.880 1.00 0.00 H new ATOM 0 HZ PHE A 26 28.246 11.244 5.849 1.00 0.00 H new ATOM 307 N THR A 27 30.674 4.261 6.146 1.00 0.00 N ATOM 308 CA THR A 27 32.043 4.156 5.651 1.00 0.00 C ATOM 309 C THR A 27 32.048 3.786 4.169 1.00 0.00 C ATOM 310 O THR A 27 32.772 4.383 3.375 1.00 0.00 O ATOM 311 CB THR A 27 32.802 3.089 6.444 1.00 0.00 C ATOM 312 OG1 THR A 27 32.624 3.321 7.834 1.00 0.00 O ATOM 313 CG2 THR A 27 34.292 3.161 6.102 1.00 0.00 C ATOM 0 H THR A 27 30.434 3.594 6.879 1.00 0.00 H new ATOM 0 HA THR A 27 32.532 5.122 5.777 1.00 0.00 H new ATOM 0 HB THR A 27 32.419 2.102 6.186 1.00 0.00 H new ATOM 0 HG1 THR A 27 33.108 2.638 8.344 1.00 0.00 H new ATOM 0 HG21 THR A 27 34.832 2.401 6.667 1.00 0.00 H new ATOM 0 HG22 THR A 27 34.429 2.986 5.035 1.00 0.00 H new ATOM 0 HG23 THR A 27 34.677 4.147 6.360 1.00 0.00 H new ATOM 321 N GLY A 28 31.233 2.799 3.805 1.00 0.00 N ATOM 322 CA GLY A 28 31.152 2.363 2.415 1.00 0.00 C ATOM 323 C GLY A 28 30.577 3.465 1.530 1.00 0.00 C ATOM 324 O GLY A 28 31.069 3.710 0.431 1.00 0.00 O ATOM 0 H GLY A 28 30.625 2.291 4.447 1.00 0.00 H new ATOM 0 HA2 GLY A 28 32.144 2.086 2.059 1.00 0.00 H new ATOM 0 HA3 GLY A 28 30.528 1.472 2.345 1.00 0.00 H new ATOM 328 N VAL A 29 29.535 4.131 2.023 1.00 0.00 N ATOM 329 CA VAL A 29 28.904 5.208 1.271 1.00 0.00 C ATOM 330 C VAL A 29 29.875 6.373 1.089 1.00 0.00 C ATOM 331 O VAL A 29 29.977 6.945 0.005 1.00 0.00 O ATOM 332 CB VAL A 29 27.647 5.691 2.002 1.00 0.00 C ATOM 333 CG1 VAL A 29 27.387 7.160 1.662 1.00 0.00 C ATOM 334 CG2 VAL A 29 26.448 4.847 1.561 1.00 0.00 C ATOM 0 H VAL A 29 29.114 3.944 2.933 1.00 0.00 H new ATOM 0 HA VAL A 29 28.625 4.827 0.289 1.00 0.00 H new ATOM 0 HB VAL A 29 27.791 5.589 3.078 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.492 7.501 2.183 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.240 7.762 1.974 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.243 7.265 0.587 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.552 5.189 2.080 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.306 4.951 0.485 1.00 0.00 H new ATOM 0 HG23 VAL A 29 26.631 3.800 1.804 1.00 0.00 H new ATOM 355 N VAL A 31 33.183 6.143 1.629 1.00 0.00 N ATOM 356 CA VAL A 31 34.380 5.623 0.985 1.00 0.00 C ATOM 357 C VAL A 31 34.161 5.458 -0.515 1.00 0.00 C ATOM 358 O VAL A 31 35.013 5.830 -1.321 1.00 0.00 O ATOM 359 CB VAL A 31 34.758 4.270 1.596 1.00 0.00 C ATOM 360 CG1 VAL A 31 35.808 3.587 0.718 1.00 0.00 C ATOM 361 CG2 VAL A 31 35.338 4.489 2.997 1.00 0.00 C ATOM 0 HA VAL A 31 35.189 6.336 1.145 1.00 0.00 H new ATOM 0 HB VAL A 31 33.870 3.641 1.659 1.00 0.00 H new ATOM 0 HG11 VAL A 31 36.076 2.625 1.154 1.00 0.00 H new ATOM 0 HG12 VAL A 31 35.402 3.432 -0.282 1.00 0.00 H new ATOM 0 HG13 VAL A 31 36.695 4.217 0.655 1.00 0.00 H new ATOM 0 HG21 VAL A 31 35.608 3.527 3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 31 36.225 5.118 2.929 1.00 0.00 H new ATOM 0 HG23 VAL A 31 34.594 4.977 3.626 1.00 0.00 H new ATOM 371 N VAL A 32 33.011 4.899 -0.882 1.00 0.00 N ATOM 372 CA VAL A 32 32.690 4.686 -2.287 1.00 0.00 C ATOM 373 C VAL A 32 32.592 6.014 -3.025 1.00 0.00 C ATOM 374 O VAL A 32 33.137 6.169 -4.119 1.00 0.00 O ATOM 375 CB VAL A 32 31.366 3.927 -2.410 1.00 0.00 C ATOM 376 CG1 VAL A 32 30.251 4.739 -1.751 1.00 0.00 C ATOM 377 CG2 VAL A 32 31.036 3.717 -3.890 1.00 0.00 C ATOM 0 H VAL A 32 32.291 4.588 -0.230 1.00 0.00 H new ATOM 0 HA VAL A 32 33.489 4.097 -2.737 1.00 0.00 H new ATOM 0 HB VAL A 32 31.453 2.960 -1.915 1.00 0.00 H new ATOM 0 HG11 VAL A 32 29.308 4.200 -1.838 1.00 0.00 H new ATOM 0 HG12 VAL A 32 30.486 4.892 -0.698 1.00 0.00 H new ATOM 0 HG13 VAL A 32 30.163 5.706 -2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 32 30.094 3.177 -3.980 1.00 0.00 H new ATOM 0 HG22 VAL A 32 30.948 4.685 -4.384 1.00 0.00 H new ATOM 0 HG23 VAL A 32 31.831 3.140 -4.362 1.00 0.00 H new ATOM 387 N VAL A 33 31.890 6.968 -2.422 1.00 0.00 N ATOM 388 CA VAL A 33 31.727 8.283 -3.039 1.00 0.00 C ATOM 389 C VAL A 33 33.079 8.943 -3.279 1.00 0.00 C ATOM 390 O VAL A 33 33.425 9.265 -4.418 1.00 0.00 O ATOM 391 CB VAL A 33 30.884 9.178 -2.128 1.00 0.00 C ATOM 392 CG1 VAL A 33 31.396 9.079 -0.688 1.00 0.00 C ATOM 393 CG2 VAL A 33 30.994 10.630 -2.602 1.00 0.00 C ATOM 0 H VAL A 33 31.430 6.860 -1.518 1.00 0.00 H new ATOM 0 HA VAL A 33 31.227 8.151 -3.999 1.00 0.00 H new ATOM 0 HB VAL A 33 29.844 8.854 -2.166 1.00 0.00 H new ATOM 0 HG11 VAL A 33 30.793 9.718 -0.043 1.00 0.00 H new ATOM 0 HG12 VAL A 33 31.324 8.046 -0.346 1.00 0.00 H new ATOM 0 HG13 VAL A 33 32.436 9.402 -0.649 1.00 0.00 H new ATOM 0 HG21 VAL A 33 30.394 11.270 -1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 33 32.036 10.948 -2.562 1.00 0.00 H new ATOM 0 HG23 VAL A 33 30.630 10.707 -3.627 1.00 0.00 H new ATOM 412 N LEU A 35 35.698 7.602 -3.381 1.00 0.00 N ATOM 413 CA LEU A 35 36.415 6.700 -4.272 1.00 0.00 C ATOM 414 C LEU A 35 36.276 7.152 -5.719 1.00 0.00 C ATOM 415 O LEU A 35 37.097 6.812 -6.571 1.00 0.00 O ATOM 416 CB LEU A 35 35.863 5.275 -4.131 1.00 0.00 C ATOM 417 CG LEU A 35 36.898 4.270 -4.644 1.00 0.00 C ATOM 418 CD1 LEU A 35 38.186 4.402 -3.831 1.00 0.00 C ATOM 419 CD2 LEU A 35 36.346 2.851 -4.499 1.00 0.00 C ATOM 0 HA LEU A 35 37.469 6.714 -3.996 1.00 0.00 H new ATOM 0 HB2 LEU A 35 35.626 5.068 -3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 35 34.935 5.176 -4.694 1.00 0.00 H new ATOM 0 HG LEU A 35 37.110 4.472 -5.694 1.00 0.00 H new ATOM 0 HD11 LEU A 35 38.922 3.686 -4.197 1.00 0.00 H new ATOM 0 HD12 LEU A 35 38.580 5.413 -3.935 1.00 0.00 H new ATOM 0 HD13 LEU A 35 37.975 4.201 -2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 35 37.082 2.135 -4.864 1.00 0.00 H new ATOM 0 HD22 LEU A 35 36.133 2.649 -3.449 1.00 0.00 H new ATOM 0 HD23 LEU A 35 35.429 2.756 -5.080 1.00 0.00 H new ATOM 431 N LYS A 36 35.230 7.926 -5.993 1.00 0.00 N ATOM 432 CA LYS A 36 34.992 8.412 -7.340 1.00 0.00 C ATOM 433 C LYS A 36 35.595 9.799 -7.541 1.00 0.00 C ATOM 434 O LYS A 36 36.277 10.053 -8.535 1.00 0.00 O ATOM 435 CB LYS A 36 33.483 8.477 -7.616 1.00 0.00 C ATOM 436 CG LYS A 36 32.902 7.059 -7.626 1.00 0.00 C ATOM 437 CD LYS A 36 31.413 7.117 -7.971 1.00 0.00 C ATOM 438 CE LYS A 36 30.814 5.711 -7.902 1.00 0.00 C ATOM 439 NZ LYS A 36 31.412 4.862 -8.973 1.00 0.00 N1+ ATOM 0 H LYS A 36 34.541 8.226 -5.303 1.00 0.00 H new ATOM 0 HA LYS A 36 35.468 7.719 -8.033 1.00 0.00 H new ATOM 0 HB2 LYS A 36 32.989 9.078 -6.853 1.00 0.00 H new ATOM 0 HB3 LYS A 36 33.299 8.963 -8.574 1.00 0.00 H new ATOM 0 HG2 LYS A 36 33.431 6.444 -8.354 1.00 0.00 H new ATOM 0 HG3 LYS A 36 33.042 6.591 -6.652 1.00 0.00 H new ATOM 0 HD2 LYS A 36 30.894 7.778 -7.277 1.00 0.00 H new ATOM 0 HD3 LYS A 36 31.277 7.532 -8.969 1.00 0.00 H new ATOM 0 HE2 LYS A 36 31.006 5.270 -6.924 1.00 0.00 H new ATOM 0 HE3 LYS A 36 29.732 5.759 -8.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 30.829 4.011 -9.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 31.449 5.400 -9.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 32.375 4.582 -8.697 1.00 0.00 H new ATOM 453 N HIS A 37 35.334 10.691 -6.594 1.00 0.00 N ATOM 454 CA HIS A 37 35.852 12.050 -6.683 1.00 0.00 C ATOM 455 C HIS A 37 37.045 12.253 -5.760 1.00 0.00 C ATOM 456 O HIS A 37 37.886 13.114 -5.998 1.00 0.00 O ATOM 457 CB HIS A 37 34.741 13.045 -6.301 1.00 0.00 C ATOM 458 CG HIS A 37 33.433 12.606 -6.909 1.00 0.00 C ATOM 459 ND1 HIS A 37 32.960 13.122 -8.104 1.00 0.00 N ATOM 460 CD2 HIS A 37 32.488 11.699 -6.493 1.00 0.00 C ATOM 461 CE1 HIS A 37 31.780 12.528 -8.365 1.00 0.00 C ATOM 462 NE2 HIS A 37 31.447 11.652 -7.414 1.00 0.00 N ATOM 0 H HIS A 37 34.773 10.501 -5.764 1.00 0.00 H new ATOM 0 HA HIS A 37 36.180 12.221 -7.708 1.00 0.00 H new ATOM 0 HB2 HIS A 37 34.648 13.102 -5.216 1.00 0.00 H new ATOM 0 HB3 HIS A 37 34.999 14.044 -6.652 1.00 0.00 H new ATOM 0 HD2 HIS A 37 32.545 11.112 -5.588 1.00 0.00 H new ATOM 0 HE1 HIS A 37 31.177 12.735 -9.237 1.00 0.00 H new ATOM 0 HE2 HIS A 37 30.609 11.072 -7.372 1.00 0.00 H new ATOM 470 N CYS A 38 37.119 11.447 -4.717 1.00 0.00 N ATOM 471 CA CYS A 38 38.212 11.532 -3.757 1.00 0.00 C ATOM 472 C CYS A 38 39.346 10.591 -4.149 1.00 0.00 C ATOM 473 O CYS A 38 40.186 10.326 -3.303 1.00 0.00 O ATOM 474 CB CYS A 38 37.716 11.183 -2.351 1.00 0.00 C ATOM 475 SG CYS A 38 36.269 12.197 -1.953 1.00 0.00 S ATOM 476 OXT CYS A 38 39.354 10.142 -5.282 1.00 0.00 O ATOM 0 H CYS A 38 36.433 10.721 -4.510 1.00 0.00 H new ATOM 0 HA CYS A 38 38.586 12.556 -3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 38 37.458 10.125 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 38 38.507 11.356 -1.621 1.00 0.00 H new ATOM 0 HG CYS A 38 35.846 11.900 -0.760 1.00 0.00 H new