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+ 141:sc= 0.0129 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -96:sc= 0.986 USER MOD Set 1.3: A 10 CYS SG : rot 65:sc= -0.114 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -5.12 K(o=-9.3,f=-10) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -1.16 K(o=-9.3,f=-16!) USER MOD Set 1.6: A 23 CYS SG : rot -163:sc= -3.91! USER MOD Single : A 3 SER OG : rot 180:sc= 0.0162 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.211 K(o=-0.21,f=-2.5!) 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 -2.859 2.339 4.024 1.00 0.00 N ATOM 2 CA PHE A 1 -2.852 0.976 4.618 1.00 0.00 C ATOM 3 C PHE A 1 -3.232 -0.078 3.584 1.00 0.00 C ATOM 4 O PHE A 1 -4.108 0.145 2.748 1.00 0.00 O ATOM 5 CB PHE A 1 -3.839 0.950 5.787 1.00 0.00 C ATOM 6 CG PHE A 1 -3.205 1.246 7.116 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.454 0.283 7.771 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.359 2.489 7.709 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.869 0.553 8.993 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.776 2.765 8.932 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.030 1.795 9.574 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.250 3.015 4.711 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.887 2.616 3.780 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.445 2.340 3.165 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.847 0.743 4.969 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.629 1.677 5.601 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.312 -0.031 5.830 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.325 -0.690 7.321 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.941 3.250 7.211 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.286 -0.207 9.493 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.903 3.737 9.385 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.573 2.008 10.529 1.00 0.00 H new ATOM 23 N VAL A 2 -2.567 -1.227 3.645 1.00 0.00 N ATOM 24 CA VAL A 2 -2.833 -2.316 2.715 1.00 0.00 C ATOM 25 C VAL A 2 -4.285 -2.774 2.807 1.00 0.00 C ATOM 26 O VAL A 2 -4.867 -3.231 1.823 1.00 0.00 O ATOM 27 CB VAL A 2 -1.905 -3.518 2.976 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.123 -4.071 4.377 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.119 -4.600 1.928 1.00 0.00 C ATOM 0 H VAL A 2 -1.839 -1.427 4.331 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.640 -1.932 1.713 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.873 -3.175 2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.458 -4.919 4.541 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.909 -3.295 5.112 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.158 -4.396 4.483 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.454 -5.440 2.131 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.154 -4.940 1.962 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.903 -4.196 0.939 1.00 0.00 H new ATOM 39 N SER A 3 -4.866 -2.648 3.996 1.00 0.00 N ATOM 40 CA SER A 3 -6.250 -3.049 4.218 1.00 0.00 C ATOM 41 C SER A 3 -7.213 -2.117 3.489 1.00 0.00 C ATOM 42 O SER A 3 -8.310 -2.521 3.104 1.00 0.00 O ATOM 43 CB SER A 3 -6.566 -3.057 5.715 1.00 0.00 C ATOM 44 OG SER A 3 -5.417 -3.382 6.477 1.00 0.00 O ATOM 0 H SER A 3 -4.399 -2.271 4.821 1.00 0.00 H new ATOM 0 HA SER A 3 -6.377 -4.056 3.820 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.941 -2.079 6.016 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.357 -3.778 5.919 1.00 0.00 H new ATOM 0 HG SER A 3 -5.645 -3.379 7.430 1.00 0.00 H new ATOM 50 N THR A 4 -6.796 -0.868 3.301 1.00 0.00 N ATOM 51 CA THR A 4 -7.625 0.119 2.619 1.00 0.00 C ATOM 52 C THR A 4 -7.042 0.482 1.257 1.00 0.00 C ATOM 53 O THR A 4 -7.285 1.573 0.739 1.00 0.00 O ATOM 54 CB THR A 4 -7.765 1.376 3.478 1.00 0.00 C ATOM 55 OG1 THR A 4 -8.136 1.041 4.803 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.793 2.352 2.947 1.00 0.00 C ATOM 0 H THR A 4 -5.890 -0.517 3.611 1.00 0.00 H new ATOM 0 HA THR A 4 -8.610 -0.321 2.462 1.00 0.00 H new ATOM 0 HB THR A 4 -6.785 1.853 3.451 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.219 1.859 5.336 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.842 3.221 3.603 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.509 2.670 1.944 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.769 1.869 2.911 1.00 0.00 H new ATOM 64 N CYS A 5 -6.274 -0.435 0.677 1.00 0.00 N ATOM 65 CA CYS A 5 -5.663 -0.204 -0.627 1.00 0.00 C ATOM 66 C CYS A 5 -6.730 -0.080 -1.709 1.00 0.00 C ATOM 67 O CYS A 5 -7.844 -0.580 -1.556 1.00 0.00 O ATOM 68 CB CYS A 5 -4.696 -1.340 -0.972 1.00 0.00 C ATOM 69 SG CYS A 5 -3.857 -1.138 -2.577 1.00 0.00 S ATOM 0 H CYS A 5 -6.060 -1.343 1.089 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.106 0.732 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.943 -1.414 -0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.245 -2.282 -0.977 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.500 -1.804 -3.490 1.00 0.00 H new ATOM 74 N TYR A 6 -6.384 0.592 -2.803 1.00 0.00 N ATOM 75 CA TYR A 6 -7.317 0.784 -3.908 1.00 0.00 C ATOM 76 C TYR A 6 -6.931 -0.078 -5.107 1.00 0.00 C ATOM 77 O TYR A 6 -7.773 -0.767 -5.684 1.00 0.00 O ATOM 78 CB TYR A 6 -7.358 2.257 -4.316 1.00 0.00 C ATOM 79 CG TYR A 6 -5.990 2.877 -4.490 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.319 3.436 -3.410 1.00 0.00 C ATOM 81 CD2 TYR A 6 -5.371 2.904 -5.733 1.00 0.00 C ATOM 82 CE1 TYR A 6 -4.068 4.004 -3.564 1.00 0.00 C ATOM 83 CE2 TYR A 6 -4.120 3.470 -5.895 1.00 0.00 C ATOM 84 CZ TYR A 6 -3.474 4.019 -4.808 1.00 0.00 C ATOM 85 OH TYR A 6 -2.229 4.583 -4.965 1.00 0.00 O ATOM 0 H TYR A 6 -5.466 1.012 -2.948 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.307 0.479 -3.571 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.911 2.351 -5.250 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.909 2.819 -3.562 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.782 3.427 -2.434 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.875 2.476 -6.587 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.559 4.434 -2.714 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.651 3.482 -6.868 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.953 4.511 -5.903 1.00 0.00 H new ATOM 95 N LEU A 7 -5.656 -0.031 -5.480 1.00 0.00 N ATOM 96 CA LEU A 7 -5.165 -0.806 -6.614 1.00 0.00 C ATOM 97 C LEU A 7 -4.937 -2.265 -6.224 1.00 0.00 C ATOM 98 O LEU A 7 -4.600 -2.564 -5.079 1.00 0.00 O ATOM 99 CB LEU A 7 -3.866 -0.200 -7.148 1.00 0.00 C ATOM 100 CG LEU A 7 -2.705 -0.171 -6.153 1.00 0.00 C ATOM 101 CD1 LEU A 7 -1.986 -1.511 -6.133 1.00 0.00 C ATOM 102 CD2 LEU A 7 -1.737 0.951 -6.498 1.00 0.00 C ATOM 0 H LEU A 7 -4.946 0.534 -5.015 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.923 -0.774 -7.397 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.556 -0.763 -8.028 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.067 0.819 -7.477 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.108 0.016 -5.158 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.163 -1.472 -5.419 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.684 -2.294 -5.839 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.595 -1.729 -7.127 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.917 0.958 -5.780 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.340 0.794 -7.501 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.260 1.907 -6.460 1.00 0.00 H new ATOM 114 N PRO A 8 -5.120 -3.194 -7.179 1.00 0.00 N ATOM 115 CA PRO A 8 -4.932 -4.628 -6.932 1.00 0.00 C ATOM 116 C PRO A 8 -3.461 -5.003 -6.788 1.00 0.00 C ATOM 117 O PRO A 8 -2.599 -4.135 -6.658 1.00 0.00 O ATOM 118 CB PRO A 8 -5.533 -5.281 -8.177 1.00 0.00 C ATOM 119 CG PRO A 8 -5.379 -4.258 -9.248 1.00 0.00 C ATOM 120 CD PRO A 8 -5.522 -2.921 -8.572 1.00 0.00 C ATOM 0 HA PRO A 8 -5.398 -4.947 -6.000 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.011 -6.204 -8.432 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.581 -5.539 -8.023 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.408 -4.347 -9.735 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.136 -4.387 -10.021 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.884 -2.168 -9.034 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.545 -2.550 -8.629 1.00 0.00 H new ATOM 128 N LYS A 9 -3.182 -6.302 -6.813 1.00 0.00 N ATOM 129 CA LYS A 9 -1.814 -6.792 -6.686 1.00 0.00 C ATOM 130 C LYS A 9 -1.192 -6.333 -5.370 1.00 0.00 C ATOM 131 O LYS A 9 0.018 -6.123 -5.284 1.00 0.00 O ATOM 132 CB LYS A 9 -0.965 -6.307 -7.862 1.00 0.00 C ATOM 133 CG LYS A 9 -0.965 -7.260 -9.046 1.00 0.00 C ATOM 134 CD LYS A 9 -2.247 -7.141 -9.855 1.00 0.00 C ATOM 135 CE LYS A 9 -2.530 -8.412 -10.640 1.00 0.00 C ATOM 136 NZ LYS A 9 -3.527 -8.186 -11.723 1.00 0.00 N ATOM 0 H LYS A 9 -3.884 -7.034 -6.920 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.842 -7.882 -6.693 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.334 -5.335 -8.189 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.061 -6.162 -7.523 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.108 -7.048 -9.686 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.851 -8.284 -8.691 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.082 -6.931 -9.187 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.168 -6.298 -10.541 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.602 -8.785 -11.073 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.898 -9.183 -9.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.692 -9.076 -12.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.421 -7.854 -11.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.165 -7.469 -12.384 1.00 0.00 H new ATOM 150 N CYS A 10 -2.029 -6.178 -4.350 1.00 0.00 N ATOM 151 CA CYS A 10 -1.563 -5.742 -3.039 1.00 0.00 C ATOM 152 C CYS A 10 -2.078 -6.672 -1.944 1.00 0.00 C ATOM 153 O CYS A 10 -3.036 -7.418 -2.148 1.00 0.00 O ATOM 154 CB CYS A 10 -2.018 -4.305 -2.767 1.00 0.00 C ATOM 155 SG CYS A 10 -0.663 -3.088 -2.753 1.00 0.00 S ATOM 0 H CYS A 10 -3.033 -6.348 -4.406 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.474 -5.776 -3.034 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.745 -4.015 -3.526 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.531 -4.273 -1.806 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.128 -3.021 -3.936 1.00 0.00 H new ATOM 160 N ALA A 11 -1.436 -6.622 -0.781 1.00 0.00 N ATOM 161 CA ALA A 11 -1.829 -7.459 0.346 1.00 0.00 C ATOM 162 C ALA A 11 -1.700 -8.939 0.001 1.00 0.00 C ATOM 163 O ALA A 11 -2.538 -9.753 0.388 1.00 0.00 O ATOM 164 CB ALA A 11 -3.254 -7.136 0.771 1.00 0.00 C ATOM 0 H ALA A 11 -0.641 -6.010 -0.595 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.157 -7.247 1.177 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.535 -7.768 1.613 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.317 -6.089 1.066 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.933 -7.319 -0.062 1.00 0.00 H new ATOM 170 N ALA A 12 -0.645 -9.280 -0.732 1.00 0.00 N ATOM 171 CA ALA A 12 -0.406 -10.663 -1.131 1.00 0.00 C ATOM 172 C ALA A 12 -0.222 -11.561 0.088 1.00 0.00 C ATOM 173 O ALA A 12 -0.564 -12.744 0.055 1.00 0.00 O ATOM 174 CB ALA A 12 0.811 -10.746 -2.039 1.00 0.00 C ATOM 0 H ALA A 12 0.058 -8.618 -1.062 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.280 -11.014 -1.680 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.978 -11.783 -2.329 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.642 -10.142 -2.931 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.687 -10.372 -1.509 1.00 0.00 H new ATOM 180 N ALA A 13 0.321 -10.994 1.160 1.00 0.00 N ATOM 181 CA ALA A 13 0.551 -11.744 2.387 1.00 0.00 C ATOM 182 C ALA A 13 0.193 -10.914 3.615 1.00 0.00 C ATOM 183 O ALA A 13 0.789 -11.072 4.680 1.00 0.00 O ATOM 184 CB ALA A 13 1.999 -12.202 2.463 1.00 0.00 C ATOM 0 H ALA A 13 0.610 -10.017 1.203 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.096 -12.621 2.372 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.156 -12.761 3.385 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.224 -12.841 1.609 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.657 -11.333 2.449 1.00 0.00 H new ATOM 190 N ALA A 14 -0.785 -10.026 3.459 1.00 0.00 N ATOM 191 CA ALA A 14 -1.222 -9.170 4.555 1.00 0.00 C ATOM 192 C ALA A 14 -0.074 -8.307 5.069 1.00 0.00 C ATOM 193 O ALA A 14 -0.023 -7.965 6.250 1.00 0.00 O ATOM 194 CB ALA A 14 -1.798 -10.012 5.683 1.00 0.00 C ATOM 0 H ALA A 14 -1.289 -9.881 2.584 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.000 -8.506 4.178 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.121 -9.361 6.495 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.651 -10.581 5.313 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.036 -10.699 6.050 1.00 0.00 H new ATOM 200 N ASN A 15 0.844 -7.958 4.174 1.00 0.00 N ATOM 201 CA ASN A 15 1.992 -7.135 4.536 1.00 0.00 C ATOM 202 C ASN A 15 1.739 -5.670 4.194 1.00 0.00 C ATOM 203 O ASN A 15 1.512 -5.323 3.034 1.00 0.00 O ATOM 204 CB ASN A 15 3.248 -7.630 3.819 1.00 0.00 C ATOM 205 CG ASN A 15 4.493 -7.494 4.673 1.00 0.00 C ATOM 206 OD1 ASN A 15 4.411 -7.354 5.893 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.657 -7.533 4.034 1.00 0.00 N ATOM 0 H ASN A 15 0.815 -8.233 3.192 1.00 0.00 H new ATOM 0 HA ASN A 15 2.142 -7.217 5.612 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.115 -8.675 3.539 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.381 -7.067 2.895 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.529 -7.445 4.556 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.679 -7.651 3.021 1.00 0.00 H new ATOM 214 N VAL A 16 1.780 -4.814 5.209 1.00 0.00 N ATOM 215 CA VAL A 16 1.556 -3.387 5.015 1.00 0.00 C ATOM 216 C VAL A 16 2.677 -2.763 4.189 1.00 0.00 C ATOM 217 O VAL A 16 2.426 -1.945 3.304 1.00 0.00 O ATOM 218 CB VAL A 16 1.447 -2.647 6.363 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.737 -2.780 7.157 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.096 -1.182 6.144 1.00 0.00 C ATOM 0 H VAL A 16 1.966 -5.084 6.175 1.00 0.00 H new ATOM 0 HA VAL A 16 0.613 -3.283 4.478 1.00 0.00 H new ATOM 0 HB VAL A 16 0.645 -3.107 6.941 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.637 -2.250 8.104 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.939 -3.834 7.350 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.561 -2.352 6.587 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.024 -0.677 7.107 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.872 -0.708 5.543 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.141 -1.111 5.624 1.00 0.00 H new ATOM 230 N ALA A 17 3.912 -3.155 4.483 1.00 0.00 N ATOM 231 CA ALA A 17 5.068 -2.634 3.765 1.00 0.00 C ATOM 232 C ALA A 17 4.959 -2.922 2.272 1.00 0.00 C ATOM 233 O ALA A 17 5.192 -2.044 1.442 1.00 0.00 O ATOM 234 CB ALA A 17 6.351 -3.228 4.327 1.00 0.00 C ATOM 0 H ALA A 17 4.137 -3.831 5.213 1.00 0.00 H new ATOM 0 HA ALA A 17 5.093 -1.553 3.900 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.206 -2.830 3.781 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.441 -2.968 5.382 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.326 -4.313 4.222 1.00 0.00 H new ATOM 240 N ALA A 18 4.598 -4.157 1.938 1.00 0.00 N ATOM 241 CA ALA A 18 4.451 -4.562 0.544 1.00 0.00 C ATOM 242 C ALA A 18 3.421 -3.696 -0.177 1.00 0.00 C ATOM 243 O ALA A 18 3.410 -3.622 -1.406 1.00 0.00 O ATOM 244 CB ALA A 18 4.060 -6.029 0.460 1.00 0.00 C ATOM 0 H ALA A 18 4.402 -4.895 2.614 1.00 0.00 H new ATOM 0 HA ALA A 18 5.412 -4.423 0.049 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.954 -6.318 -0.586 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.833 -6.639 0.928 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.113 -6.183 0.977 1.00 0.00 H new ATOM 250 N HIS A 19 2.553 -3.044 0.592 1.00 0.00 N ATOM 251 CA HIS A 19 1.519 -2.187 0.025 1.00 0.00 C ATOM 252 C HIS A 19 2.053 -0.773 -0.208 1.00 0.00 C ATOM 253 O HIS A 19 2.159 -0.319 -1.347 1.00 0.00 O ATOM 254 CB HIS A 19 0.297 -2.161 0.955 1.00 0.00 C ATOM 255 CG HIS A 19 -0.545 -0.924 0.845 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.187 -0.592 -0.323 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.815 0.019 1.780 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.830 0.535 -0.078 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.635 0.945 1.185 1.00 0.00 N ATOM 0 H HIS A 19 2.546 -3.094 1.611 1.00 0.00 H new ATOM 0 HA HIS A 19 1.218 -2.593 -0.941 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.326 -3.029 0.739 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.639 -2.262 1.985 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.170 -1.111 -1.201 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.454 0.038 2.798 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.436 1.060 -0.802 1.00 0.00 H new ATOM 267 N ILE A 20 2.382 -0.084 0.880 1.00 0.00 N ATOM 268 CA ILE A 20 2.897 1.280 0.799 1.00 0.00 C ATOM 269 C ILE A 20 4.163 1.360 -0.054 1.00 0.00 C ATOM 270 O ILE A 20 4.524 2.432 -0.538 1.00 0.00 O ATOM 271 CB ILE A 20 3.196 1.847 2.201 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.614 3.315 2.107 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.275 1.025 2.891 1.00 0.00 C ATOM 274 CD1 ILE A 20 3.222 4.136 3.316 1.00 0.00 C ATOM 0 H ILE A 20 2.301 -0.448 1.830 1.00 0.00 H new ATOM 0 HA ILE A 20 2.118 1.878 0.326 1.00 0.00 H new ATOM 0 HB ILE A 20 2.286 1.787 2.798 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.695 3.369 1.977 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.164 3.756 1.218 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.473 1.440 3.879 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.938 -0.007 2.992 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.188 1.052 2.297 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.551 5.166 3.178 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.139 4.114 3.435 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.694 3.720 4.206 1.00 0.00 H new ATOM 286 N THR A 21 4.837 0.227 -0.231 1.00 0.00 N ATOM 287 CA THR A 21 6.065 0.185 -1.021 1.00 0.00 C ATOM 288 C THR A 21 5.843 0.743 -2.425 1.00 0.00 C ATOM 289 O THR A 21 6.731 1.374 -2.999 1.00 0.00 O ATOM 290 CB THR A 21 6.596 -1.247 -1.109 1.00 0.00 C ATOM 291 OG1 THR A 21 7.859 -1.274 -1.749 1.00 0.00 O ATOM 292 CG2 THR A 21 5.677 -2.181 -1.867 1.00 0.00 C ATOM 0 H THR A 21 4.555 -0.672 0.160 1.00 0.00 H new ATOM 0 HA THR A 21 6.802 0.810 -0.518 1.00 0.00 H new ATOM 0 HB THR A 21 6.668 -1.593 -0.078 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.183 -2.198 -1.795 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.113 -3.180 -1.892 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.708 -2.221 -1.370 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.547 -1.816 -2.886 1.00 0.00 H new ATOM 300 N HIS A 22 4.658 0.502 -2.978 1.00 0.00 N ATOM 301 CA HIS A 22 4.333 0.980 -4.319 1.00 0.00 C ATOM 302 C HIS A 22 2.981 1.693 -4.350 1.00 0.00 C ATOM 303 O HIS A 22 2.431 1.943 -5.422 1.00 0.00 O ATOM 304 CB HIS A 22 4.326 -0.189 -5.306 1.00 0.00 C ATOM 305 CG HIS A 22 3.240 -1.187 -5.047 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.432 -2.333 -4.306 1.00 0.00 N ATOM 307 CD2 HIS A 22 1.941 -1.203 -5.432 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.300 -3.012 -4.247 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.380 -2.348 -4.923 1.00 0.00 N ATOM 0 H HIS A 22 3.909 -0.019 -2.521 1.00 0.00 H new ATOM 0 HA HIS A 22 5.099 1.699 -4.610 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.215 0.201 -6.318 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.290 -0.695 -5.263 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.311 -2.613 -3.871 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.440 -0.455 -6.028 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.152 -3.950 -3.733 1.00 0.00 H new ATOM 318 N CYS A 23 2.449 2.018 -3.176 1.00 0.00 N ATOM 319 CA CYS A 23 1.165 2.700 -3.087 1.00 0.00 C ATOM 320 C CYS A 23 1.295 4.011 -2.319 1.00 0.00 C ATOM 321 O CYS A 23 1.112 4.051 -1.102 1.00 0.00 O ATOM 322 CB CYS A 23 0.136 1.798 -2.406 1.00 0.00 C ATOM 323 SG CYS A 23 -0.669 0.608 -3.529 1.00 0.00 S ATOM 0 H CYS A 23 2.887 1.820 -2.276 1.00 0.00 H new ATOM 0 HA CYS A 23 0.830 2.926 -4.099 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.626 1.249 -1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.630 2.422 -1.945 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.747 0.145 -2.970 1.00 0.00 H new ATOM 328 N TYR A 24 1.614 5.083 -3.037 1.00 0.00 N ATOM 329 CA TYR A 24 1.770 6.397 -2.423 1.00 0.00 C ATOM 330 C TYR A 24 0.602 7.308 -2.785 1.00 0.00 C ATOM 331 O TYR A 24 -0.210 7.663 -1.931 1.00 0.00 O ATOM 332 CB TYR A 24 3.087 7.036 -2.865 1.00 0.00 C ATOM 333 CG TYR A 24 4.312 6.269 -2.420 1.00 0.00 C ATOM 334 CD1 TYR A 24 4.727 6.293 -1.095 1.00 0.00 C ATOM 335 CD2 TYR A 24 5.053 5.521 -3.326 1.00 0.00 C ATOM 336 CE1 TYR A 24 5.846 5.594 -0.685 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.174 4.819 -2.924 1.00 0.00 C ATOM 338 CZ TYR A 24 6.566 4.859 -1.604 1.00 0.00 C ATOM 339 OH TYR A 24 7.680 4.161 -1.199 1.00 0.00 O ATOM 0 H TYR A 24 1.770 5.068 -4.045 1.00 0.00 H new ATOM 0 HA TYR A 24 1.783 6.266 -1.341 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.095 7.117 -3.952 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.140 8.050 -2.469 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.166 6.868 -0.373 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.748 5.487 -4.362 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.155 5.623 0.349 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.739 4.242 -3.641 1.00 0.00 H new ATOM 0 HH TYR A 24 8.071 3.695 -1.967 1.00 0.00 H new