USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 145 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 ILE N :NH3+ -122:sc= -1.32! (180deg=-2.33!) USER MOD Set 1.2: A 3 TYR OH : rot 180:sc= 0.58 USER MOD Single : A 2 ASN : amide:sc= -1.9 K(o=-1.9,f=-0.19) USER MOD Single : A 7 HIS : no HE2:sc= -6.44! C(o=-6.4!,f=-7.7!) USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= -0.0297 (180deg=-0.267) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -5.22! C(o=-5.2!,f=-4.4!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.145 -2.860 9.059 1.00 0.00 N ATOM 2 CA ILE A 1 3.389 -4.021 8.620 1.00 0.00 C ATOM 3 C ILE A 1 3.087 -3.893 7.126 1.00 0.00 C ATOM 4 O ILE A 1 3.303 -2.836 6.534 1.00 0.00 O ATOM 5 CB ILE A 1 2.142 -4.208 9.486 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.492 -4.137 10.974 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.416 -5.507 9.129 1.00 0.00 C ATOM 8 CD1 ILE A 1 1.347 -3.517 11.777 1.00 0.00 C ATOM 0 H1 ILE A 1 5.049 -3.169 9.469 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.328 -2.238 8.246 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.599 -2.341 9.776 1.00 0.00 H new ATOM 0 HA ILE A 1 3.977 -4.929 8.750 1.00 0.00 H new ATOM 0 HB ILE A 1 1.455 -3.388 9.277 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.704 -5.138 11.350 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.398 -3.547 11.110 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.533 -5.616 9.759 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.113 -5.479 8.082 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.084 -6.353 9.291 1.00 0.00 H new ATOM 0 HD11 ILE A 1 1.621 -3.478 12.831 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.154 -2.507 11.415 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.449 -4.123 11.658 1.00 0.00 H new ATOM 20 N ASN A 2 2.591 -4.983 6.559 1.00 0.00 N ATOM 21 CA ASN A 2 2.257 -5.005 5.145 1.00 0.00 C ATOM 22 C ASN A 2 1.068 -4.076 4.892 1.00 0.00 C ATOM 23 O ASN A 2 -0.084 -4.498 4.981 1.00 0.00 O ATOM 24 CB ASN A 2 1.861 -6.413 4.694 1.00 0.00 C ATOM 25 CG ASN A 2 1.186 -6.380 3.322 1.00 0.00 C ATOM 26 OD1 ASN A 2 0.067 -6.831 3.140 1.00 0.00 O ATOM 27 ND2 ASN A 2 1.927 -5.822 2.368 1.00 0.00 N ATOM 0 H ASN A 2 2.412 -5.857 7.053 1.00 0.00 H new ATOM 0 HA ASN A 2 3.135 -4.681 4.586 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.746 -7.048 4.652 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.185 -6.856 5.425 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.566 -5.752 1.417 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.856 -5.464 2.588 1.00 0.00 H new ATOM 34 N TYR A 3 1.388 -2.828 4.581 1.00 0.00 N ATOM 35 CA TYR A 3 0.361 -1.836 4.314 1.00 0.00 C ATOM 36 C TYR A 3 0.119 -1.688 2.811 1.00 0.00 C ATOM 37 O TYR A 3 0.110 -0.576 2.286 1.00 0.00 O ATOM 38 CB TYR A 3 0.899 -0.514 4.865 1.00 0.00 C ATOM 39 CG TYR A 3 1.446 -0.610 6.290 1.00 0.00 C ATOM 40 CD1 TYR A 3 0.627 -1.032 7.317 1.00 0.00 C ATOM 41 CD2 TYR A 3 2.759 -0.274 6.549 1.00 0.00 C ATOM 42 CE1 TYR A 3 1.142 -1.123 8.659 1.00 0.00 C ATOM 43 CE2 TYR A 3 3.275 -0.364 7.891 1.00 0.00 C ATOM 44 CZ TYR A 3 2.440 -0.784 8.879 1.00 0.00 C ATOM 45 OH TYR A 3 2.927 -0.869 10.147 1.00 0.00 O ATOM 0 H TYR A 3 2.345 -2.482 4.508 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.583 -2.127 4.774 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.689 -0.153 4.207 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.101 0.229 4.842 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.401 -1.294 7.114 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.400 0.057 5.745 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.512 -1.453 9.472 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.301 -0.104 8.107 1.00 0.00 H new ATOM 0 HH TYR A 3 3.869 -0.597 10.155 1.00 0.00 H new ATOM 55 N TRP A 4 -0.073 -2.826 2.160 1.00 0.00 N ATOM 56 CA TRP A 4 -0.315 -2.837 0.727 1.00 0.00 C ATOM 57 C TRP A 4 -1.321 -1.730 0.409 1.00 0.00 C ATOM 58 O TRP A 4 -0.939 -0.645 -0.026 1.00 0.00 O ATOM 59 CB TRP A 4 -0.778 -4.218 0.260 1.00 0.00 C ATOM 60 CG TRP A 4 -0.399 -4.546 -1.185 1.00 0.00 C ATOM 61 CD1 TRP A 4 0.167 -3.739 -2.093 1.00 0.00 C ATOM 62 CD2 TRP A 4 -0.582 -5.811 -1.857 1.00 0.00 C ATOM 63 NE1 TRP A 4 0.361 -4.388 -3.295 1.00 0.00 N ATOM 64 CE2 TRP A 4 -0.109 -5.688 -3.147 1.00 0.00 C ATOM 65 CE3 TRP A 4 -1.130 -7.018 -1.389 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -0.136 -6.735 -4.076 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -1.149 -8.055 -2.330 1.00 0.00 C ATOM 68 CH2 TRP A 4 -0.677 -7.947 -3.632 1.00 0.00 C ATOM 0 H TRP A 4 -0.066 -3.747 2.598 1.00 0.00 H new ATOM 0 HA TRP A 4 0.606 -2.638 0.179 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.350 -4.975 0.918 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.861 -4.281 0.364 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.437 -2.710 -1.907 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.774 -3.988 -4.138 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.506 -7.136 -0.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.240 -6.614 -5.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.559 -9.005 -2.022 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.727 -8.795 -4.299 1.00 0.00 H new ATOM 79 N LEU A 5 -2.588 -2.042 0.639 1.00 0.00 N ATOM 80 CA LEU A 5 -3.652 -1.086 0.382 1.00 0.00 C ATOM 81 C LEU A 5 -3.402 -0.399 -0.962 1.00 0.00 C ATOM 82 O LEU A 5 -3.893 0.703 -1.201 1.00 0.00 O ATOM 83 CB LEU A 5 -3.792 -0.112 1.554 1.00 0.00 C ATOM 84 CG LEU A 5 -4.541 1.189 1.259 1.00 0.00 C ATOM 85 CD1 LEU A 5 -3.610 2.225 0.624 1.00 0.00 C ATOM 86 CD2 LEU A 5 -5.778 0.927 0.399 1.00 0.00 C ATOM 0 H LEU A 5 -2.902 -2.943 1.000 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.612 -1.597 0.305 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.303 -0.626 2.368 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.794 0.140 1.913 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.889 1.605 2.205 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.167 3.140 0.424 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.788 2.442 1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.211 1.831 -0.311 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.292 1.868 0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.475 0.477 -0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.450 0.249 0.925 1.00 0.00 H new ATOM 98 N ALA A 6 -2.638 -1.079 -1.804 1.00 0.00 N ATOM 99 CA ALA A 6 -2.317 -0.548 -3.118 1.00 0.00 C ATOM 100 C ALA A 6 -3.598 -0.050 -3.790 1.00 0.00 C ATOM 101 O ALA A 6 -4.410 -0.849 -4.256 1.00 0.00 O ATOM 102 CB ALA A 6 -1.606 -1.623 -3.943 1.00 0.00 C ATOM 0 H ALA A 6 -2.232 -1.993 -1.602 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.638 0.301 -3.033 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.365 -1.225 -4.929 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.687 -1.921 -3.438 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.258 -2.489 -4.051 1.00 0.00 H new ATOM 108 N HIS A 7 -3.741 1.266 -3.818 1.00 0.00 N ATOM 109 CA HIS A 7 -4.910 1.880 -4.425 1.00 0.00 C ATOM 110 C HIS A 7 -4.623 3.355 -4.715 1.00 0.00 C ATOM 111 O HIS A 7 -3.525 3.842 -4.448 1.00 0.00 O ATOM 112 CB HIS A 7 -6.146 1.678 -3.547 1.00 0.00 C ATOM 113 CG HIS A 7 -6.819 2.964 -3.129 1.00 0.00 C ATOM 114 ND1 HIS A 7 -8.004 3.407 -3.689 1.00 0.00 N ATOM 115 CD2 HIS A 7 -6.460 3.895 -2.199 1.00 0.00 C ATOM 116 CE1 HIS A 7 -8.335 4.555 -3.115 1.00 0.00 C ATOM 117 NE2 HIS A 7 -7.376 4.856 -2.193 1.00 0.00 N ATOM 0 H HIS A 7 -3.066 1.925 -3.430 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.128 1.395 -5.376 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -6.866 1.062 -4.086 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.858 1.124 -2.654 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -8.533 2.931 -4.420 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.580 3.857 -1.574 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.210 5.148 -3.338 1.00 0.00 H new ATOM 126 N ALA A 8 -5.629 4.024 -5.258 1.00 0.00 N ATOM 127 CA ALA A 8 -5.498 5.433 -5.588 1.00 0.00 C ATOM 128 C ALA A 8 -4.721 6.143 -4.477 1.00 0.00 C ATOM 129 O ALA A 8 -3.492 6.171 -4.496 1.00 0.00 O ATOM 130 CB ALA A 8 -6.887 6.038 -5.805 1.00 0.00 C ATOM 0 H ALA A 8 -6.538 3.617 -5.478 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.938 5.559 -6.515 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.789 7.095 -6.053 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.386 5.519 -6.623 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.476 5.932 -4.894 1.00 0.00 H new ATOM 136 N LYS A 9 -5.470 6.698 -3.536 1.00 0.00 N ATOM 137 CA LYS A 9 -4.867 7.405 -2.419 1.00 0.00 C ATOM 138 C LYS A 9 -3.576 8.080 -2.886 1.00 0.00 C ATOM 139 O LYS A 9 -2.529 7.926 -2.259 1.00 0.00 O ATOM 140 CB LYS A 9 -4.673 6.462 -1.230 1.00 0.00 C ATOM 141 CG LYS A 9 -4.508 7.249 0.072 1.00 0.00 C ATOM 142 CD LYS A 9 -5.771 8.051 0.391 1.00 0.00 C ATOM 143 CE LYS A 9 -5.844 8.388 1.882 1.00 0.00 C ATOM 144 NZ LYS A 9 -6.154 7.176 2.673 1.00 0.00 N ATOM 0 H LYS A 9 -6.490 6.672 -3.524 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.530 8.194 -2.065 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.529 5.793 -1.149 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.795 5.838 -1.396 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.292 6.563 0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.656 7.924 -0.012 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.780 8.971 -0.194 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.652 7.479 0.100 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.896 8.812 2.212 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.608 9.146 2.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.545 7.454 3.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.851 6.597 2.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.284 6.624 2.818 1.00 0.00 H new ATOM 158 N ALA A 10 -3.693 8.813 -3.984 1.00 0.00 N ATOM 159 CA ALA A 10 -2.548 9.512 -4.542 1.00 0.00 C ATOM 160 C ALA A 10 -1.554 8.491 -5.100 1.00 0.00 C ATOM 161 O ALA A 10 -0.376 8.508 -4.745 1.00 0.00 O ATOM 162 CB ALA A 10 -1.923 10.407 -3.470 1.00 0.00 C ATOM 0 H ALA A 10 -4.563 8.938 -4.502 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.857 10.156 -5.365 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.064 10.931 -3.889 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.660 11.134 -3.128 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.599 9.795 -2.628 1.00 0.00 H new ATOM 168 N GLY A 11 -2.066 7.625 -5.963 1.00 0.00 N ATOM 169 CA GLY A 11 -1.239 6.598 -6.573 1.00 0.00 C ATOM 170 C GLY A 11 -0.442 5.835 -5.513 1.00 0.00 C ATOM 171 O GLY A 11 0.734 5.535 -5.711 1.00 0.00 O ATOM 0 H GLY A 11 -3.044 7.614 -6.254 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.867 5.903 -7.130 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.555 7.054 -7.289 1.00 0.00 H new ATOM 175 N TYR A 12 -1.115 5.542 -4.410 1.00 0.00 N ATOM 176 CA TYR A 12 -0.485 4.819 -3.318 1.00 0.00 C ATOM 177 C TYR A 12 -0.199 3.369 -3.714 1.00 0.00 C ATOM 178 O TYR A 12 0.473 2.643 -2.983 1.00 0.00 O ATOM 179 CB TYR A 12 -1.492 4.832 -2.167 1.00 0.00 C ATOM 180 CG TYR A 12 -0.916 4.358 -0.831 1.00 0.00 C ATOM 181 CD1 TYR A 12 0.427 4.059 -0.725 1.00 0.00 C ATOM 182 CD2 TYR A 12 -1.740 4.230 0.269 1.00 0.00 C ATOM 183 CE1 TYR A 12 0.969 3.613 0.532 1.00 0.00 C ATOM 184 CE2 TYR A 12 -1.198 3.784 1.526 1.00 0.00 C ATOM 185 CZ TYR A 12 0.130 3.497 1.596 1.00 0.00 C ATOM 186 OH TYR A 12 0.641 3.076 2.783 1.00 0.00 O ATOM 0 H TYR A 12 -2.091 5.792 -4.249 1.00 0.00 H new ATOM 0 HA TYR A 12 0.464 5.282 -3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.877 5.845 -2.046 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.339 4.198 -2.431 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.072 4.160 -1.585 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.791 4.464 0.187 1.00 0.00 H new ATOM 0 HE1 TYR A 12 2.018 3.376 0.628 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.832 3.680 2.394 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.073 3.042 3.453 1.00 0.00 H new ATOM 196 N ILE A 13 -0.723 2.990 -4.870 1.00 0.00 N ATOM 197 CA ILE A 13 -0.533 1.640 -5.371 1.00 0.00 C ATOM 198 C ILE A 13 0.915 1.209 -5.128 1.00 0.00 C ATOM 199 O ILE A 13 1.809 1.565 -5.894 1.00 0.00 O ATOM 200 CB ILE A 13 -0.964 1.547 -6.836 1.00 0.00 C ATOM 201 CG1 ILE A 13 -0.285 0.366 -7.534 1.00 0.00 C ATOM 202 CG2 ILE A 13 -0.712 2.867 -7.567 1.00 0.00 C ATOM 203 CD1 ILE A 13 -0.570 -0.944 -6.798 1.00 0.00 C ATOM 0 H ILE A 13 -1.279 3.595 -5.474 1.00 0.00 H new ATOM 0 HA ILE A 13 -1.170 0.940 -4.830 1.00 0.00 H new ATOM 0 HB ILE A 13 -2.038 1.363 -6.865 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.640 0.294 -8.562 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.791 0.535 -7.579 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.027 2.773 -8.606 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -1.280 3.663 -7.086 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.351 3.106 -7.530 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.076 -1.767 -7.315 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.192 -0.878 -5.778 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.645 -1.123 -6.776 1.00 0.00 H new ATOM 215 N VAL A 14 1.101 0.451 -4.058 1.00 0.00 N ATOM 216 CA VAL A 14 2.425 -0.032 -3.704 1.00 0.00 C ATOM 217 C VAL A 14 2.386 -1.554 -3.555 1.00 0.00 C ATOM 218 O VAL A 14 1.475 -2.208 -4.062 1.00 0.00 O ATOM 219 CB VAL A 14 2.922 0.680 -2.444 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.502 -0.080 -1.184 1.00 0.00 C ATOM 221 CG2 VAL A 14 4.438 0.876 -2.486 1.00 0.00 C ATOM 0 H VAL A 14 0.357 0.159 -3.424 1.00 0.00 H new ATOM 0 HA VAL A 14 3.139 0.198 -4.495 1.00 0.00 H new ATOM 0 HB VAL A 14 2.458 1.666 -2.412 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.868 0.447 -0.303 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.415 -0.144 -1.143 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.924 -1.085 -1.207 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.764 1.384 -1.579 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.929 -0.095 -2.555 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.703 1.479 -3.355 1.00 0.00 H new ATOM 231 N HIS A 15 3.384 -2.074 -2.856 1.00 0.00 N ATOM 232 CA HIS A 15 3.475 -3.507 -2.634 1.00 0.00 C ATOM 233 C HIS A 15 4.468 -3.790 -1.505 1.00 0.00 C ATOM 234 O HIS A 15 5.483 -4.452 -1.716 1.00 0.00 O ATOM 235 CB HIS A 15 3.829 -4.237 -3.931 1.00 0.00 C ATOM 236 CG HIS A 15 3.562 -3.433 -5.181 1.00 0.00 C ATOM 237 ND1 HIS A 15 2.556 -3.751 -6.076 1.00 0.00 N ATOM 238 CD2 HIS A 15 4.179 -2.321 -5.674 1.00 0.00 C ATOM 239 CE1 HIS A 15 2.576 -2.864 -7.061 1.00 0.00 C ATOM 240 NE2 HIS A 15 3.583 -1.979 -6.810 1.00 0.00 N ATOM 0 H HIS A 15 4.137 -1.529 -2.436 1.00 0.00 H new ATOM 0 HA HIS A 15 2.504 -3.892 -2.322 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.884 -4.510 -3.906 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.260 -5.165 -3.980 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.011 -1.806 -5.218 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.912 -2.845 -7.912 1.00 0.00 H new ATOM 0 HE2 HIS A 15 3.836 -1.185 -7.398 1.00 0.00 H new ATOM 249 N TRP A 16 4.140 -3.273 -0.329 1.00 0.00 N ATOM 250 CA TRP A 16 4.991 -3.462 0.834 1.00 0.00 C ATOM 251 C TRP A 16 4.821 -4.904 1.315 1.00 0.00 C ATOM 252 O TRP A 16 4.364 -5.763 0.563 1.00 0.00 O ATOM 253 CB TRP A 16 4.674 -2.429 1.917 1.00 0.00 C ATOM 254 CG TRP A 16 4.651 -0.985 1.413 1.00 0.00 C ATOM 255 CD1 TRP A 16 3.671 -0.080 1.544 1.00 0.00 C ATOM 256 CD2 TRP A 16 5.701 -0.311 0.688 1.00 0.00 C ATOM 257 NE1 TRP A 16 4.011 1.122 0.958 1.00 0.00 N ATOM 258 CE2 TRP A 16 5.285 0.978 0.421 1.00 0.00 C ATOM 259 CE3 TRP A 16 6.962 -0.774 0.271 1.00 0.00 C ATOM 260 CZ2 TRP A 16 6.068 1.909 -0.272 1.00 0.00 C ATOM 261 CZ3 TRP A 16 7.732 0.169 -0.420 1.00 0.00 C ATOM 262 CH2 TRP A 16 7.327 1.469 -0.697 1.00 0.00 C ATOM 0 H TRP A 16 3.298 -2.724 -0.157 1.00 0.00 H new ATOM 0 HA TRP A 16 6.038 -3.303 0.577 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.705 -2.665 2.357 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.414 -2.513 2.713 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.733 -0.268 2.045 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.433 1.962 0.925 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.309 -1.778 0.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.720 2.912 -0.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 8.710 -0.135 -0.762 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.981 2.137 -1.238 1.00 0.00 H new ATOM 273 N THR A 17 5.199 -5.125 2.565 1.00 0.00 N ATOM 274 CA THR A 17 5.095 -6.449 3.156 1.00 0.00 C ATOM 275 C THR A 17 5.063 -6.351 4.682 1.00 0.00 C ATOM 276 O THR A 17 5.189 -5.263 5.241 1.00 0.00 O ATOM 277 CB THR A 17 6.253 -7.296 2.625 1.00 0.00 C ATOM 278 OG1 THR A 17 7.384 -6.433 2.715 1.00 0.00 O ATOM 279 CG2 THR A 17 6.127 -7.590 1.129 1.00 0.00 C ATOM 0 H THR A 17 5.578 -4.410 3.186 1.00 0.00 H new ATOM 0 HA THR A 17 4.161 -6.936 2.874 1.00 0.00 H new ATOM 0 HB THR A 17 6.298 -8.235 3.176 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.181 -6.903 2.392 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.974 -8.194 0.804 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.201 -8.134 0.942 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.116 -6.652 0.574 1.00 0.00 H new ATOM 287 N ALA A 18 4.893 -7.503 5.314 1.00 0.00 N ATOM 288 CA ALA A 18 4.843 -7.561 6.765 1.00 0.00 C ATOM 289 C ALA A 18 6.054 -6.826 7.342 1.00 0.00 C ATOM 290 O ALA A 18 6.022 -5.608 7.511 1.00 0.00 O ATOM 291 CB ALA A 18 4.778 -9.022 7.215 1.00 0.00 C ATOM 0 H ALA A 18 4.788 -8.404 4.847 1.00 0.00 H new ATOM 0 HA ALA A 18 3.948 -7.065 7.139 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.740 -9.066 8.303 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.885 -9.491 6.802 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.662 -9.552 6.861 1.00 0.00 H new TER 297 ALA A 18