USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 171 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 Set 1.1: A 1 PHE N :NH3+ -132:sc= 0.776 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -103:sc= -0.0596 USER MOD Set 1.3: A 10 CYS SG : rot 91:sc= 0.771 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -1.27 K(o=-1.6,f=-6.4) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -0.784 K(o=-1.6,f=-6.5!) USER MOD Set 1.6: A 23 CYS SG : rot 85:sc= -1.02 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= -0.134 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.468 K(o=-0.47,f=-2.3!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.668 1.649 3.804 1.00 0.00 N ATOM 2 CA PHE A 1 -3.014 0.300 4.326 1.00 0.00 C ATOM 3 C PHE A 1 -3.228 -0.693 3.189 1.00 0.00 C ATOM 4 O PHE A 1 -4.051 -0.469 2.302 1.00 0.00 O ATOM 5 CB PHE A 1 -4.284 0.416 5.171 1.00 0.00 C ATOM 6 CG PHE A 1 -4.042 0.971 6.545 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.053 0.438 7.358 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.803 2.026 7.026 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.828 0.948 8.623 1.00 0.00 C ATOM 10 CE2 PHE A 1 -4.582 2.539 8.290 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.594 1.999 9.089 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.840 2.017 4.315 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.447 1.583 2.790 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.474 2.292 3.942 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.189 -0.071 4.935 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.999 1.053 4.651 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.742 -0.569 5.261 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.452 -0.384 6.999 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -5.578 2.452 6.405 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.054 0.525 9.246 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -5.181 3.361 8.652 1.00 0.00 H new ATOM 0 HZ PHE A 1 -3.420 2.398 10.077 1.00 0.00 H new ATOM 23 N VAL A 2 -2.481 -1.792 3.223 1.00 0.00 N ATOM 24 CA VAL A 2 -2.588 -2.822 2.195 1.00 0.00 C ATOM 25 C VAL A 2 -4.004 -3.388 2.131 1.00 0.00 C ATOM 26 O VAL A 2 -4.564 -3.564 1.050 1.00 0.00 O ATOM 27 CB VAL A 2 -1.593 -3.971 2.448 1.00 0.00 C ATOM 28 CG1 VAL A 2 -1.882 -4.651 3.778 1.00 0.00 C ATOM 29 CG2 VAL A 2 -1.632 -4.976 1.306 1.00 0.00 C ATOM 0 H VAL A 2 -1.795 -1.992 3.951 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.348 -2.349 1.243 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.589 -3.549 2.495 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.168 -5.459 3.936 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.792 -3.924 4.585 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.893 -5.058 3.767 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -0.922 -5.779 1.504 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.636 -5.392 1.221 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.366 -4.478 0.374 1.00 0.00 H new ATOM 39 N SER A 3 -4.574 -3.671 3.298 1.00 0.00 N ATOM 40 CA SER A 3 -5.924 -4.217 3.375 1.00 0.00 C ATOM 41 C SER A 3 -6.941 -3.238 2.799 1.00 0.00 C ATOM 42 O SER A 3 -7.975 -3.643 2.267 1.00 0.00 O ATOM 43 CB SER A 3 -6.282 -4.546 4.825 1.00 0.00 C ATOM 44 OG SER A 3 -7.448 -5.348 4.895 1.00 0.00 O ATOM 0 H SER A 3 -4.123 -3.531 4.202 1.00 0.00 H new ATOM 0 HA SER A 3 -5.952 -5.132 2.784 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.450 -5.067 5.299 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.439 -3.622 5.382 1.00 0.00 H new ATOM 0 HG SER A 3 -7.654 -5.545 5.833 1.00 0.00 H new ATOM 50 N THR A 4 -6.642 -1.947 2.908 1.00 0.00 N ATOM 51 CA THR A 4 -7.533 -0.911 2.397 1.00 0.00 C ATOM 52 C THR A 4 -6.909 -0.192 1.206 1.00 0.00 C ATOM 53 O THR A 4 -7.176 0.986 0.970 1.00 0.00 O ATOM 54 CB THR A 4 -7.860 0.097 3.501 1.00 0.00 C ATOM 55 OG1 THR A 4 -8.189 -0.568 4.707 1.00 0.00 O ATOM 56 CG2 THR A 4 -9.015 1.012 3.152 1.00 0.00 C ATOM 0 H THR A 4 -5.791 -1.594 3.345 1.00 0.00 H new ATOM 0 HA THR A 4 -8.454 -1.391 2.065 1.00 0.00 H new ATOM 0 HB THR A 4 -6.960 0.701 3.616 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.393 0.094 5.400 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.195 1.702 3.977 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.772 1.577 2.252 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.911 0.416 2.975 1.00 0.00 H new ATOM 64 N CYS A 5 -6.078 -0.908 0.455 1.00 0.00 N ATOM 65 CA CYS A 5 -5.419 -0.336 -0.713 1.00 0.00 C ATOM 66 C CYS A 5 -6.440 0.029 -1.786 1.00 0.00 C ATOM 67 O CYS A 5 -7.490 -0.603 -1.897 1.00 0.00 O ATOM 68 CB CYS A 5 -4.392 -1.320 -1.278 1.00 0.00 C ATOM 69 SG CYS A 5 -3.512 -0.713 -2.754 1.00 0.00 S ATOM 0 H CYS A 5 -5.845 -1.885 0.635 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.905 0.574 -0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.662 -1.551 -0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.898 -2.253 -1.528 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.006 -1.277 -3.816 1.00 0.00 H new ATOM 74 N TYR A 6 -6.129 1.057 -2.568 1.00 0.00 N ATOM 75 CA TYR A 6 -7.023 1.510 -3.628 1.00 0.00 C ATOM 76 C TYR A 6 -6.928 0.606 -4.854 1.00 0.00 C ATOM 77 O TYR A 6 -7.945 0.174 -5.397 1.00 0.00 O ATOM 78 CB TYR A 6 -6.699 2.954 -4.017 1.00 0.00 C ATOM 79 CG TYR A 6 -5.278 3.150 -4.497 1.00 0.00 C ATOM 80 CD1 TYR A 6 -4.953 3.019 -5.841 1.00 0.00 C ATOM 81 CD2 TYR A 6 -4.261 3.469 -3.604 1.00 0.00 C ATOM 82 CE1 TYR A 6 -3.656 3.200 -6.282 1.00 0.00 C ATOM 83 CE2 TYR A 6 -2.962 3.650 -4.037 1.00 0.00 C ATOM 84 CZ TYR A 6 -2.664 3.515 -5.377 1.00 0.00 C ATOM 85 OH TYR A 6 -1.372 3.695 -5.812 1.00 0.00 O ATOM 0 H TYR A 6 -5.265 1.593 -2.488 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.043 1.463 -3.247 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.385 3.272 -4.802 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.875 3.601 -3.158 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.727 2.772 -6.553 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.491 3.577 -2.554 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.420 3.095 -7.331 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.184 3.896 -3.330 1.00 0.00 H new ATOM 0 HH TYR A 6 -0.797 3.913 -5.049 1.00 0.00 H new ATOM 95 N LEU A 7 -5.703 0.324 -5.286 1.00 0.00 N ATOM 96 CA LEU A 7 -5.484 -0.528 -6.450 1.00 0.00 C ATOM 97 C LEU A 7 -5.418 -1.999 -6.046 1.00 0.00 C ATOM 98 O LEU A 7 -4.970 -2.331 -4.948 1.00 0.00 O ATOM 99 CB LEU A 7 -4.196 -0.125 -7.171 1.00 0.00 C ATOM 100 CG LEU A 7 -2.913 -0.296 -6.355 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.417 -1.731 -6.436 1.00 0.00 C ATOM 102 CD2 LEU A 7 -1.840 0.669 -6.839 1.00 0.00 C ATOM 0 H LEU A 7 -4.849 0.672 -4.849 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.327 -0.395 -7.128 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.109 -0.715 -8.083 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.279 0.919 -7.474 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.135 -0.068 -5.313 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.504 -1.834 -5.850 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.179 -2.402 -6.041 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.212 -1.987 -7.475 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.935 0.533 -6.247 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.620 0.472 -7.888 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.195 1.693 -6.728 1.00 0.00 H new ATOM 114 N PRO A 8 -5.869 -2.904 -6.932 1.00 0.00 N ATOM 115 CA PRO A 8 -5.860 -4.346 -6.663 1.00 0.00 C ATOM 116 C PRO A 8 -4.458 -4.941 -6.733 1.00 0.00 C ATOM 117 O PRO A 8 -3.475 -4.221 -6.902 1.00 0.00 O ATOM 118 CB PRO A 8 -6.739 -4.915 -7.778 1.00 0.00 C ATOM 119 CG PRO A 8 -6.596 -3.948 -8.900 1.00 0.00 C ATOM 120 CD PRO A 8 -6.422 -2.595 -8.265 1.00 0.00 C ATOM 0 HA PRO A 8 -6.215 -4.577 -5.659 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.412 -5.913 -8.071 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.778 -5.001 -7.459 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.738 -4.199 -9.524 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.475 -3.966 -9.544 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.746 -1.965 -8.843 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.370 -2.062 -8.192 1.00 0.00 H new ATOM 128 N LYS A 9 -4.375 -6.262 -6.601 1.00 0.00 N ATOM 129 CA LYS A 9 -3.092 -6.956 -6.649 1.00 0.00 C ATOM 130 C LYS A 9 -2.146 -6.424 -5.579 1.00 0.00 C ATOM 131 O LYS A 9 -0.933 -6.364 -5.781 1.00 0.00 O ATOM 132 CB LYS A 9 -2.456 -6.800 -8.032 1.00 0.00 C ATOM 133 CG LYS A 9 -2.994 -7.777 -9.064 1.00 0.00 C ATOM 134 CD LYS A 9 -2.141 -7.786 -10.321 1.00 0.00 C ATOM 135 CE LYS A 9 -2.237 -9.117 -11.050 1.00 0.00 C ATOM 136 NZ LYS A 9 -3.364 -9.137 -12.022 1.00 0.00 N ATOM 0 H LYS A 9 -5.180 -6.872 -6.460 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.272 -8.014 -6.456 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.622 -5.783 -8.386 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.378 -6.935 -7.944 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.024 -8.779 -8.637 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.019 -7.509 -9.321 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.461 -6.983 -10.985 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.102 -7.588 -10.058 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.302 -9.312 -11.575 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.369 -9.920 -10.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.395 -10.061 -12.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.260 -8.976 -11.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.225 -8.388 -12.730 1.00 0.00 H new ATOM 150 N CYS A 10 -2.710 -6.037 -4.439 1.00 0.00 N ATOM 151 CA CYS A 10 -1.918 -5.508 -3.335 1.00 0.00 C ATOM 152 C CYS A 10 -2.297 -6.185 -2.020 1.00 0.00 C ATOM 153 O CYS A 10 -2.808 -5.541 -1.102 1.00 0.00 O ATOM 154 CB CYS A 10 -2.113 -3.994 -3.223 1.00 0.00 C ATOM 155 SG CYS A 10 -0.604 -3.078 -2.774 1.00 0.00 S ATOM 0 H CYS A 10 -3.713 -6.080 -4.256 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.868 -5.717 -3.538 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.485 -3.615 -4.175 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.882 -3.792 -2.478 1.00 0.00 H new ATOM 0 HG CYS A 10 0.025 -2.722 -3.854 1.00 0.00 H new ATOM 160 N ALA A 11 -2.045 -7.486 -1.937 1.00 0.00 N ATOM 161 CA ALA A 11 -2.360 -8.251 -0.735 1.00 0.00 C ATOM 162 C ALA A 11 -1.899 -9.698 -0.869 1.00 0.00 C ATOM 163 O ALA A 11 -2.618 -10.543 -1.403 1.00 0.00 O ATOM 164 CB ALA A 11 -3.854 -8.196 -0.451 1.00 0.00 C ATOM 0 H ALA A 11 -1.624 -8.034 -2.687 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.825 -7.802 0.102 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.075 -8.771 0.448 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.158 -7.160 -0.303 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.400 -8.618 -1.295 1.00 0.00 H new ATOM 170 N ALA A 12 -0.694 -9.977 -0.381 1.00 0.00 N ATOM 171 CA ALA A 12 -0.136 -11.323 -0.446 1.00 0.00 C ATOM 172 C ALA A 12 -0.065 -11.956 0.939 1.00 0.00 C ATOM 173 O ALA A 12 -0.183 -13.173 1.083 1.00 0.00 O ATOM 174 CB ALA A 12 1.243 -11.290 -1.087 1.00 0.00 C ATOM 0 H ALA A 12 -0.086 -9.289 0.063 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.796 -11.935 -1.061 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.649 -12.301 -1.130 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.165 -10.887 -2.097 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.905 -10.658 -0.494 1.00 0.00 H new ATOM 180 N ALA A 13 0.130 -11.122 1.954 1.00 0.00 N ATOM 181 CA ALA A 13 0.218 -11.600 3.329 1.00 0.00 C ATOM 182 C ALA A 13 -0.140 -10.497 4.319 1.00 0.00 C ATOM 183 O ALA A 13 0.369 -10.466 5.439 1.00 0.00 O ATOM 184 CB ALA A 13 1.614 -12.133 3.614 1.00 0.00 C ATOM 0 H ALA A 13 0.230 -10.112 1.851 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.501 -12.410 3.452 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.665 -12.486 4.644 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.834 -12.958 2.936 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.344 -11.337 3.467 1.00 0.00 H new ATOM 190 N ALA A 14 -1.020 -9.593 3.898 1.00 0.00 N ATOM 191 CA ALA A 14 -1.446 -8.489 4.748 1.00 0.00 C ATOM 192 C ALA A 14 -0.259 -7.626 5.165 1.00 0.00 C ATOM 193 O ALA A 14 -0.239 -7.071 6.265 1.00 0.00 O ATOM 194 CB ALA A 14 -2.174 -9.018 5.975 1.00 0.00 C ATOM 0 H ALA A 14 -1.451 -9.604 2.974 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.131 -7.865 4.174 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.487 -8.182 6.601 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.051 -9.585 5.662 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.507 -9.667 6.542 1.00 0.00 H new ATOM 200 N ASN A 15 0.727 -7.519 4.282 1.00 0.00 N ATOM 201 CA ASN A 15 1.918 -6.723 4.559 1.00 0.00 C ATOM 202 C ASN A 15 1.686 -5.257 4.210 1.00 0.00 C ATOM 203 O ASN A 15 1.405 -4.919 3.060 1.00 0.00 O ATOM 204 CB ASN A 15 3.113 -7.264 3.772 1.00 0.00 C ATOM 205 CG ASN A 15 3.836 -8.373 4.510 1.00 0.00 C ATOM 206 OD1 ASN A 15 3.666 -9.553 4.203 1.00 0.00 O ATOM 207 ND2 ASN A 15 4.650 -7.999 5.491 1.00 0.00 N ATOM 0 H ASN A 15 0.726 -7.973 3.369 1.00 0.00 H new ATOM 0 HA ASN A 15 2.132 -6.794 5.625 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.770 -7.637 2.807 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.810 -6.451 3.570 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.164 -8.701 6.023 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.761 -7.009 5.712 1.00 0.00 H new ATOM 214 N VAL A 16 1.805 -4.389 5.210 1.00 0.00 N ATOM 215 CA VAL A 16 1.606 -2.959 5.008 1.00 0.00 C ATOM 216 C VAL A 16 2.770 -2.348 4.233 1.00 0.00 C ATOM 217 O VAL A 16 2.568 -1.565 3.305 1.00 0.00 O ATOM 218 CB VAL A 16 1.445 -2.218 6.351 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.703 -2.355 7.196 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.105 -0.754 6.118 1.00 0.00 C ATOM 0 H VAL A 16 2.038 -4.651 6.168 1.00 0.00 H new ATOM 0 HA VAL A 16 0.689 -2.844 4.430 1.00 0.00 H new ATOM 0 HB VAL A 16 0.620 -2.675 6.897 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.568 -1.825 8.139 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.893 -3.409 7.397 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.550 -1.929 6.659 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.996 -0.249 7.078 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.905 -0.281 5.548 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.171 -0.682 5.561 1.00 0.00 H new ATOM 230 N ALA A 17 3.989 -2.712 4.619 1.00 0.00 N ATOM 231 CA ALA A 17 5.183 -2.200 3.958 1.00 0.00 C ATOM 232 C ALA A 17 5.168 -2.532 2.470 1.00 0.00 C ATOM 233 O ALA A 17 5.416 -1.668 1.629 1.00 0.00 O ATOM 234 CB ALA A 17 6.434 -2.763 4.615 1.00 0.00 C ATOM 0 H ALA A 17 4.175 -3.359 5.385 1.00 0.00 H new ATOM 0 HA ALA A 17 5.191 -1.115 4.063 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.317 -2.372 4.111 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.456 -2.471 5.665 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.426 -3.850 4.541 1.00 0.00 H new ATOM 240 N ALA A 18 4.869 -3.788 2.153 1.00 0.00 N ATOM 241 CA ALA A 18 4.815 -4.234 0.765 1.00 0.00 C ATOM 242 C ALA A 18 3.783 -3.439 -0.032 1.00 0.00 C ATOM 243 O ALA A 18 3.823 -3.414 -1.262 1.00 0.00 O ATOM 244 CB ALA A 18 4.502 -5.721 0.703 1.00 0.00 C ATOM 0 H ALA A 18 4.661 -4.514 2.838 1.00 0.00 H new ATOM 0 HA ALA A 18 5.792 -4.059 0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.464 -6.042 -0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.279 -6.278 1.227 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.538 -5.910 1.176 1.00 0.00 H new ATOM 250 N HIS A 19 2.857 -2.796 0.675 1.00 0.00 N ATOM 251 CA HIS A 19 1.816 -2.004 0.032 1.00 0.00 C ATOM 252 C HIS A 19 2.290 -0.571 -0.208 1.00 0.00 C ATOM 253 O HIS A 19 2.411 -0.131 -1.351 1.00 0.00 O ATOM 254 CB HIS A 19 0.545 -2.019 0.896 1.00 0.00 C ATOM 255 CG HIS A 19 -0.316 -0.797 0.762 1.00 0.00 C ATOM 256 ND1 HIS A 19 -0.927 -0.474 -0.425 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.637 0.135 1.693 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.602 0.638 -0.195 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.456 1.045 1.075 1.00 0.00 N ATOM 0 H HIS A 19 2.808 -2.809 1.694 1.00 0.00 H new ATOM 0 HA HIS A 19 1.590 -2.445 -0.939 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.047 -2.895 0.633 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.833 -2.131 1.941 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -0.871 -0.988 -1.304 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.311 0.157 2.722 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.196 1.154 -0.935 1.00 0.00 H new ATOM 267 N ILE A 20 2.549 0.151 0.878 1.00 0.00 N ATOM 268 CA ILE A 20 2.997 1.536 0.788 1.00 0.00 C ATOM 269 C ILE A 20 4.332 1.655 0.051 1.00 0.00 C ATOM 270 O ILE A 20 4.664 2.718 -0.475 1.00 0.00 O ATOM 271 CB ILE A 20 3.135 2.170 2.188 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.503 3.651 2.071 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.172 1.422 3.014 1.00 0.00 C ATOM 274 CD1 ILE A 20 3.119 4.468 3.286 1.00 0.00 C ATOM 0 H ILE A 20 2.456 -0.201 1.831 1.00 0.00 H new ATOM 0 HA ILE A 20 2.235 2.072 0.222 1.00 0.00 H new ATOM 0 HB ILE A 20 2.174 2.095 2.697 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.577 3.738 1.910 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.013 4.070 1.192 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.255 1.884 3.998 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.867 0.382 3.126 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.138 1.464 2.510 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.410 5.507 3.132 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.041 4.412 3.437 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.629 4.074 4.165 1.00 0.00 H new ATOM 286 N THR A 21 5.097 0.566 0.017 1.00 0.00 N ATOM 287 CA THR A 21 6.395 0.564 -0.656 1.00 0.00 C ATOM 288 C THR A 21 6.293 1.172 -2.052 1.00 0.00 C ATOM 289 O THR A 21 7.101 2.016 -2.434 1.00 0.00 O ATOM 290 CB THR A 21 6.945 -0.860 -0.751 1.00 0.00 C ATOM 291 OG1 THR A 21 8.198 -0.869 -1.413 1.00 0.00 O ATOM 292 CG2 THR A 21 6.029 -1.807 -1.493 1.00 0.00 C ATOM 0 H THR A 21 4.842 -0.324 0.446 1.00 0.00 H new ATOM 0 HA THR A 21 7.077 1.173 -0.063 1.00 0.00 H new ATOM 0 HB THR A 21 7.038 -1.203 0.279 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.535 -1.788 -1.463 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.479 -2.799 -1.524 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.068 -1.860 -0.981 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.878 -1.445 -2.510 1.00 0.00 H new ATOM 300 N HIS A 22 5.290 0.737 -2.808 1.00 0.00 N ATOM 301 CA HIS A 22 5.078 1.239 -4.162 1.00 0.00 C ATOM 302 C HIS A 22 3.856 2.150 -4.218 1.00 0.00 C ATOM 303 O HIS A 22 3.780 3.054 -5.049 1.00 0.00 O ATOM 304 CB HIS A 22 4.908 0.075 -5.140 1.00 0.00 C ATOM 305 CG HIS A 22 3.739 -0.806 -4.823 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.845 -1.956 -4.069 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.432 -0.701 -5.162 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.655 -2.520 -3.959 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.781 -1.777 -4.613 1.00 0.00 N ATOM 0 H HIS A 22 4.611 0.038 -2.506 1.00 0.00 H new ATOM 0 HA HIS A 22 5.955 1.819 -4.450 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.791 0.472 -6.148 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.817 -0.526 -5.138 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.708 -2.315 -3.660 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.985 0.084 -5.754 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.435 -3.433 -3.425 1.00 0.00 H new ATOM 318 N CYS A 23 2.900 1.903 -3.326 1.00 0.00 N ATOM 319 CA CYS A 23 1.680 2.701 -3.273 1.00 0.00 C ATOM 320 C CYS A 23 1.909 3.996 -2.501 1.00 0.00 C ATOM 321 O CYS A 23 2.069 3.983 -1.281 1.00 0.00 O ATOM 322 CB CYS A 23 0.553 1.898 -2.623 1.00 0.00 C ATOM 323 SG CYS A 23 -0.109 0.562 -3.673 1.00 0.00 S ATOM 0 H CYS A 23 2.947 1.158 -2.631 1.00 0.00 H new ATOM 0 HA CYS A 23 1.396 2.955 -4.294 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.919 1.466 -1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.259 2.577 -2.362 1.00 0.00 H new ATOM 0 HG CYS A 23 0.621 -0.504 -3.531 1.00 0.00 H new ATOM 328 N TYR A 24 1.923 5.113 -3.221 1.00 0.00 N ATOM 329 CA TYR A 24 2.132 6.418 -2.604 1.00 0.00 C ATOM 330 C TYR A 24 1.189 7.457 -3.200 1.00 0.00 C ATOM 331 O TYR A 24 1.103 7.607 -4.419 1.00 0.00 O ATOM 332 CB TYR A 24 3.584 6.864 -2.787 1.00 0.00 C ATOM 333 CG TYR A 24 4.496 6.437 -1.658 1.00 0.00 C ATOM 334 CD1 TYR A 24 4.337 6.953 -0.378 1.00 0.00 C ATOM 335 CD2 TYR A 24 5.516 5.519 -1.873 1.00 0.00 C ATOM 336 CE1 TYR A 24 5.169 6.565 0.655 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.351 5.125 -0.846 1.00 0.00 C ATOM 338 CZ TYR A 24 6.173 5.651 0.417 1.00 0.00 C ATOM 339 OH TYR A 24 7.003 5.263 1.443 1.00 0.00 O ATOM 0 H TYR A 24 1.792 5.141 -4.232 1.00 0.00 H new ATOM 0 HA TYR A 24 1.918 6.329 -1.539 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.965 6.457 -3.724 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.613 7.950 -2.876 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.551 7.669 -0.187 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.659 5.106 -2.861 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.033 6.976 1.644 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.139 4.409 -1.030 1.00 0.00 H new ATOM 0 HH TYR A 24 7.656 4.613 1.108 1.00 0.00 H new