USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 176 hydrogens (2 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 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -17.056 -15.051 -1.502 1.00 0.00 N ATOM 2 CA TRP A 1 -16.839 -13.597 -1.580 1.00 0.00 C ATOM 3 C TRP A 1 -15.375 -13.258 -1.839 1.00 0.00 C ATOM 4 O TRP A 1 -14.530 -13.433 -0.961 1.00 0.00 O ATOM 5 CB TRP A 1 -17.379 -12.882 -0.335 1.00 0.00 C ATOM 6 CG TRP A 1 -16.969 -11.449 -0.201 1.00 0.00 C ATOM 7 CD1 TRP A 1 -17.542 -10.412 -0.848 1.00 0.00 C ATOM 8 CD2 TRP A 1 -15.863 -10.876 0.566 1.00 0.00 C ATOM 9 NE1 TRP A 1 -16.879 -9.246 -0.534 1.00 0.00 N ATOM 10 CE2 TRP A 1 -15.838 -9.470 0.336 1.00 0.00 C ATOM 11 CE3 TRP A 1 -14.888 -11.393 1.441 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -14.895 -8.629 0.938 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -13.939 -10.557 2.051 1.00 0.00 C ATOM 14 CH2 TRP A 1 -13.938 -9.179 1.798 1.00 0.00 C ATOM 0 H1 TRP A 1 -18.063 -15.243 -1.325 1.00 0.00 H new ATOM 0 H2 TRP A 1 -16.772 -15.493 -2.399 1.00 0.00 H new ATOM 0 H3 TRP A 1 -16.487 -15.446 -0.726 1.00 0.00 H new ATOM 0 HA TRP A 1 -17.406 -13.229 -2.435 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -18.468 -12.933 -0.349 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -17.046 -13.424 0.550 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -18.391 -10.485 -1.511 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -17.130 -8.328 -0.902 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -14.870 -12.453 1.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -14.906 -7.567 0.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -13.204 -10.979 2.720 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -13.201 -8.543 2.265 1.00 0.00 H new ATOM 27 N ASP A 2 -15.075 -12.770 -3.046 1.00 0.00 N ATOM 28 CA ASP A 2 -13.731 -12.351 -3.412 1.00 0.00 C ATOM 29 C ASP A 2 -13.744 -11.349 -4.575 1.00 0.00 C ATOM 30 O ASP A 2 -13.325 -11.682 -5.682 1.00 0.00 O ATOM 31 CB ASP A 2 -12.858 -13.577 -3.703 1.00 0.00 C ATOM 32 CG ASP A 2 -11.453 -13.209 -4.192 1.00 0.00 C ATOM 33 OD1 ASP A 2 -11.021 -12.066 -3.932 1.00 0.00 O1- ATOM 34 OD2 ASP A 2 -10.823 -14.085 -4.825 1.00 0.00 O ATOM 0 H ASP A 2 -15.761 -12.657 -3.792 1.00 0.00 H new ATOM 0 HA ASP A 2 -13.290 -11.822 -2.567 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.776 -14.180 -2.799 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.348 -14.195 -4.455 1.00 0.00 H new ATOM 39 N PRO A 3 -14.221 -10.122 -4.336 1.00 0.00 N ATOM 40 CA PRO A 3 -14.271 -9.081 -5.353 1.00 0.00 C ATOM 41 C PRO A 3 -12.863 -8.597 -5.702 1.00 0.00 C ATOM 42 O PRO A 3 -12.587 -8.295 -6.863 1.00 0.00 O ATOM 43 CB PRO A 3 -15.099 -7.961 -4.725 1.00 0.00 C ATOM 44 CG PRO A 3 -14.851 -8.131 -3.226 1.00 0.00 C ATOM 45 CD PRO A 3 -14.746 -9.646 -3.073 1.00 0.00 C ATOM 0 HA PRO A 3 -14.709 -9.435 -6.286 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -14.779 -6.980 -5.076 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -16.157 -8.058 -4.970 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.938 -7.628 -2.907 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -15.667 -7.720 -2.631 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -14.087 -9.913 -2.247 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -15.719 -10.088 -2.860 1.00 0.00 H new ATOM 53 N TYR A 4 -11.974 -8.525 -4.703 1.00 0.00 N ATOM 54 CA TYR A 4 -10.581 -8.149 -4.888 1.00 0.00 C ATOM 55 C TYR A 4 -9.961 -8.420 -3.516 1.00 0.00 C ATOM 56 O TYR A 4 -10.624 -8.224 -2.497 1.00 0.00 O ATOM 57 CB TYR A 4 -10.500 -6.638 -5.156 1.00 0.00 C ATOM 58 CG TYR A 4 -10.543 -5.805 -3.892 1.00 0.00 C ATOM 59 CD1 TYR A 4 -11.767 -5.519 -3.266 1.00 0.00 C ATOM 60 CD2 TYR A 4 -9.345 -5.341 -3.332 1.00 0.00 C ATOM 61 CE1 TYR A 4 -11.789 -4.767 -2.081 1.00 0.00 C ATOM 62 CE2 TYR A 4 -9.358 -4.603 -2.140 1.00 0.00 C ATOM 63 CZ TYR A 4 -10.584 -4.310 -1.510 1.00 0.00 C ATOM 64 OH TYR A 4 -10.608 -3.587 -0.357 1.00 0.00 O ATOM 0 H TYR A 4 -12.213 -8.731 -3.733 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.098 -8.678 -5.709 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -9.578 -6.420 -5.696 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.326 -6.346 -5.804 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -12.691 -5.877 -3.696 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.406 -5.553 -3.822 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -12.731 -4.538 -1.606 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.431 -4.260 -1.706 1.00 0.00 H new ATOM 0 HH TYR A 4 -9.692 -3.352 -0.099 1.00 0.00 H new ATOM 74 N PHE A 5 -8.699 -8.864 -3.487 1.00 0.00 N ATOM 75 CA PHE A 5 -7.922 -8.997 -2.257 1.00 0.00 C ATOM 76 C PHE A 5 -8.607 -9.543 -1.000 1.00 0.00 C ATOM 77 O PHE A 5 -8.159 -9.282 0.115 1.00 0.00 O ATOM 78 CB PHE A 5 -7.002 -7.796 -2.008 1.00 0.00 C ATOM 79 CG PHE A 5 -5.721 -7.849 -2.809 1.00 0.00 C ATOM 80 CD1 PHE A 5 -4.697 -8.719 -2.408 1.00 0.00 C ATOM 81 CD2 PHE A 5 -5.540 -7.038 -3.941 1.00 0.00 C ATOM 82 CE1 PHE A 5 -3.490 -8.776 -3.118 1.00 0.00 C ATOM 83 CE2 PHE A 5 -4.336 -7.097 -4.660 1.00 0.00 C ATOM 84 CZ PHE A 5 -3.308 -7.958 -4.245 1.00 0.00 C ATOM 0 H PHE A 5 -8.188 -9.142 -4.325 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.293 -9.856 -2.491 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.538 -6.879 -2.253 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.757 -7.748 -0.947 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.840 -9.351 -1.544 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.327 -6.369 -4.258 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.704 -9.445 -2.800 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.200 -6.478 -5.535 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.377 -7.991 -4.792 1.00 0.00 H new ATOM 94 N ALA A 6 -9.692 -10.305 -1.158 1.00 0.00 N ATOM 95 CA ALA A 6 -10.443 -10.802 -0.016 1.00 0.00 C ATOM 96 C ALA A 6 -9.673 -11.889 0.740 1.00 0.00 C ATOM 97 O ALA A 6 -10.085 -12.305 1.822 1.00 0.00 O ATOM 98 CB ALA A 6 -11.782 -11.342 -0.514 1.00 0.00 C ATOM 0 H ALA A 6 -10.065 -10.587 -2.065 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.605 -9.983 0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.359 -11.719 0.330 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.337 -10.542 -1.004 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.607 -12.150 -1.224 1.00 0.00 H new ATOM 104 N GLY A 7 -8.553 -12.355 0.174 1.00 0.00 N ATOM 105 CA GLY A 7 -7.720 -13.378 0.783 1.00 0.00 C ATOM 106 C GLY A 7 -6.563 -13.799 -0.124 1.00 0.00 C ATOM 107 O GLY A 7 -5.796 -14.696 0.224 1.00 0.00 O ATOM 0 H GLY A 7 -8.204 -12.025 -0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.322 -13.005 1.727 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.331 -14.250 1.017 1.00 0.00 H new ATOM 111 N VAL A 8 -6.430 -13.154 -1.287 1.00 0.00 N ATOM 112 CA VAL A 8 -5.417 -13.492 -2.283 1.00 0.00 C ATOM 113 C VAL A 8 -3.984 -13.201 -1.839 1.00 0.00 C ATOM 114 O VAL A 8 -3.040 -13.628 -2.500 1.00 0.00 O ATOM 115 CB VAL A 8 -5.756 -12.835 -3.626 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.989 -13.492 -4.773 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.252 -12.950 -3.927 1.00 0.00 C ATOM 0 H VAL A 8 -7.029 -12.376 -1.563 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.446 -14.575 -2.406 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.470 -11.786 -3.546 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.251 -13.004 -5.712 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.918 -13.392 -4.598 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.251 -14.549 -4.828 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.468 -12.477 -4.885 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.535 -14.002 -3.970 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.821 -12.454 -3.141 1.00 0.00 H new ATOM 127 N LYS A 9 -3.793 -12.483 -0.726 1.00 0.00 N ATOM 128 CA LYS A 9 -2.452 -12.216 -0.218 1.00 0.00 C ATOM 129 C LYS A 9 -1.741 -13.517 0.154 1.00 0.00 C ATOM 130 O LYS A 9 -0.535 -13.522 0.386 1.00 0.00 O ATOM 131 CB LYS A 9 -2.497 -11.267 0.982 1.00 0.00 C ATOM 132 CG LYS A 9 -3.179 -9.944 0.623 1.00 0.00 C ATOM 133 CD LYS A 9 -3.060 -8.940 1.772 1.00 0.00 C ATOM 134 CE LYS A 9 -3.750 -9.454 3.038 1.00 0.00 C ATOM 135 NZ LYS A 9 -3.661 -8.468 4.130 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.546 -12.082 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.886 -11.731 -1.013 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.032 -11.743 1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.483 -11.072 1.332 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.725 -9.529 -0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.230 -10.122 0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.008 -8.748 1.982 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.504 -7.990 1.474 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.797 -9.669 2.823 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.290 -10.391 3.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.137 -8.843 4.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.662 -8.282 4.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.122 -7.583 3.837 1.00 0.00 H new ATOM 149 N LYS A 10 -2.486 -14.628 0.207 1.00 0.00 N ATOM 150 CA LYS A 10 -1.939 -15.957 0.437 1.00 0.00 C ATOM 151 C LYS A 10 -0.987 -16.340 -0.693 1.00 0.00 C ATOM 152 O LYS A 10 -0.021 -17.067 -0.468 1.00 0.00 O ATOM 153 CB LYS A 10 -3.119 -16.927 0.525 1.00 0.00 C ATOM 154 CG LYS A 10 -2.673 -18.389 0.580 1.00 0.00 C ATOM 155 CD LYS A 10 -3.888 -19.317 0.681 1.00 0.00 C ATOM 156 CE LYS A 10 -4.824 -19.138 -0.515 1.00 0.00 C ATOM 157 NZ LYS A 10 -5.962 -20.077 -0.456 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.499 -14.621 0.089 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.363 -15.988 1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.709 -16.697 1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.770 -16.781 -0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.095 -18.633 -0.311 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.018 -18.543 1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.554 -20.353 0.732 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.430 -19.111 1.604 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.197 -18.114 -0.537 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.269 -19.295 -1.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.577 -19.929 -1.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.606 -21.054 -0.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.505 -19.910 0.415 1.00 0.00 H new ATOM 171 N LEU A 11 -1.252 -15.853 -1.911 1.00 0.00 N ATOM 172 CA LEU A 11 -0.391 -16.084 -3.059 1.00 0.00 C ATOM 173 C LEU A 11 0.710 -15.034 -3.094 1.00 0.00 C ATOM 174 O LEU A 11 1.854 -15.352 -3.409 1.00 0.00 O ATOM 175 CB LEU A 11 -1.219 -15.994 -4.347 1.00 0.00 C ATOM 176 CG LEU A 11 -1.856 -17.324 -4.761 1.00 0.00 C ATOM 177 CD1 LEU A 11 -0.770 -18.328 -5.136 1.00 0.00 C ATOM 178 CD2 LEU A 11 -2.732 -17.905 -3.655 1.00 0.00 C ATOM 0 H LEU A 11 -2.074 -15.287 -2.121 1.00 0.00 H new ATOM 0 HA LEU A 11 0.055 -17.075 -2.979 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.005 -15.251 -4.213 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.580 -15.640 -5.156 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.493 -17.128 -5.623 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.232 -19.271 -5.429 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.184 -17.937 -5.968 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.117 -18.495 -4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.164 -18.848 -3.991 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.127 -18.079 -2.765 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.532 -17.203 -3.418 1.00 0.00 H new ATOM 190 N THR A 12 0.374 -13.784 -2.774 1.00 0.00 N ATOM 191 CA THR A 12 1.350 -12.712 -2.842 1.00 0.00 C ATOM 192 C THR A 12 2.422 -12.745 -1.758 1.00 0.00 C ATOM 193 O THR A 12 3.531 -12.265 -1.983 1.00 0.00 O ATOM 194 CB THR A 12 0.697 -11.333 -2.985 1.00 0.00 C ATOM 195 OG1 THR A 12 0.414 -10.806 -1.708 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.588 -11.376 -3.806 1.00 0.00 C ATOM 0 H THR A 12 -0.556 -13.497 -2.469 1.00 0.00 H new ATOM 0 HA THR A 12 1.899 -12.906 -3.764 1.00 0.00 H new ATOM 0 HB THR A 12 1.406 -10.696 -3.514 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.002 -9.924 -1.803 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.009 -10.373 -3.876 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.368 -11.748 -4.807 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.306 -12.038 -3.323 1.00 0.00 H new ATOM 204 N LYS A 13 2.113 -13.310 -0.585 1.00 0.00 N ATOM 205 CA LYS A 13 3.080 -13.411 0.497 1.00 0.00 C ATOM 206 C LYS A 13 4.260 -14.285 0.074 1.00 0.00 C ATOM 207 O LYS A 13 5.386 -14.054 0.516 1.00 0.00 O ATOM 208 CB LYS A 13 2.381 -13.972 1.739 1.00 0.00 C ATOM 209 CG LYS A 13 3.344 -14.205 2.911 1.00 0.00 C ATOM 210 CD LYS A 13 4.023 -12.906 3.355 1.00 0.00 C ATOM 211 CE LYS A 13 4.924 -13.184 4.559 1.00 0.00 C ATOM 212 NZ LYS A 13 5.600 -11.955 5.011 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.197 -13.703 -0.368 1.00 0.00 H new ATOM 0 HA LYS A 13 3.476 -12.424 0.735 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.597 -13.282 2.051 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.894 -14.913 1.482 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.798 -14.635 3.750 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.103 -14.931 2.619 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.611 -12.493 2.536 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.271 -12.161 3.615 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.330 -13.597 5.374 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.668 -13.936 4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.205 -12.172 5.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.185 -11.576 4.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.888 -11.248 5.285 1.00 0.00 H new ATOM 226 N ALA A 14 4.009 -15.281 -0.777 1.00 0.00 N ATOM 227 CA ALA A 14 5.063 -16.128 -1.306 1.00 0.00 C ATOM 228 C ALA A 14 5.838 -15.421 -2.417 1.00 0.00 C ATOM 229 O ALA A 14 7.011 -15.713 -2.630 1.00 0.00 O ATOM 230 CB ALA A 14 4.436 -17.410 -1.845 1.00 0.00 C ATOM 0 H ALA A 14 3.075 -15.517 -1.113 1.00 0.00 H new ATOM 0 HA ALA A 14 5.767 -16.358 -0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.217 -18.056 -2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.915 -17.927 -1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.727 -17.164 -2.636 1.00 0.00 H new ATOM 236 N ILE A 15 5.194 -14.488 -3.132 1.00 0.00 N ATOM 237 CA ILE A 15 5.838 -13.775 -4.224 1.00 0.00 C ATOM 238 C ILE A 15 6.734 -12.660 -3.697 1.00 0.00 C ATOM 239 O ILE A 15 7.816 -12.432 -4.236 1.00 0.00 O ATOM 240 CB ILE A 15 4.775 -13.242 -5.192 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.096 -14.427 -5.889 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.408 -12.310 -6.229 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.928 -13.975 -6.768 1.00 0.00 C ATOM 0 H ILE A 15 4.225 -14.215 -2.967 1.00 0.00 H new ATOM 0 HA ILE A 15 6.481 -14.466 -4.770 1.00 0.00 H new ATOM 0 HB ILE A 15 4.034 -12.671 -4.633 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.827 -14.957 -6.500 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.736 -15.132 -5.140 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.637 -11.942 -6.906 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.878 -11.467 -5.722 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.161 -12.856 -6.798 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.474 -14.844 -7.244 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.185 -13.468 -6.153 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.293 -13.291 -7.534 1.00 0.00 H new ATOM 255 N LEU A 16 6.306 -11.954 -2.645 1.00 0.00 N ATOM 256 CA LEU A 16 7.119 -10.893 -2.065 1.00 0.00 C ATOM 257 C LEU A 16 8.370 -11.491 -1.415 1.00 0.00 C ATOM 258 O LEU A 16 9.352 -10.779 -1.206 1.00 0.00 O ATOM 259 CB LEU A 16 6.288 -10.111 -1.044 1.00 0.00 C ATOM 260 CG LEU A 16 5.583 -8.903 -1.674 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.558 -9.298 -2.738 1.00 0.00 C ATOM 262 CD2 LEU A 16 4.854 -8.128 -0.578 1.00 0.00 C ATOM 0 H LEU A 16 5.408 -12.100 -2.185 1.00 0.00 H new ATOM 0 HA LEU A 16 7.440 -10.206 -2.848 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.544 -10.773 -0.600 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.935 -9.771 -0.235 1.00 0.00 H new ATOM 0 HG LEU A 16 6.352 -8.301 -2.158 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.093 -8.401 -3.146 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.057 -9.845 -3.538 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.793 -9.931 -2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.349 -7.267 -1.016 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.118 -8.776 -0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.573 -7.787 0.167 1.00 0.00 H new ATOM 274 N ALA A 17 8.348 -12.792 -1.097 1.00 0.00 N ATOM 275 CA ALA A 17 9.518 -13.475 -0.570 1.00 0.00 C ATOM 276 C ALA A 17 10.513 -13.769 -1.694 1.00 0.00 C ATOM 277 O ALA A 17 11.723 -13.778 -1.468 1.00 0.00 O ATOM 278 CB ALA A 17 9.077 -14.778 0.088 1.00 0.00 C ATOM 0 H ALA A 17 7.526 -13.387 -1.199 1.00 0.00 H new ATOM 0 HA ALA A 17 10.008 -12.838 0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.948 -15.298 0.486 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.383 -14.559 0.899 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.584 -15.410 -0.651 1.00 0.00 H new ATOM 284 N VAL A 18 10.010 -14.007 -2.911 1.00 0.00 N ATOM 285 CA VAL A 18 10.854 -14.247 -4.074 1.00 0.00 C ATOM 286 C VAL A 18 11.450 -12.912 -4.517 1.00 0.00 C ATOM 287 O VAL A 18 12.557 -12.874 -5.048 1.00 0.00 O ATOM 288 CB VAL A 18 10.007 -14.865 -5.194 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.761 -14.888 -6.524 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.637 -16.303 -4.824 1.00 0.00 C ATOM 0 H VAL A 18 9.010 -14.037 -3.111 1.00 0.00 H new ATOM 0 HA VAL A 18 11.661 -14.939 -3.833 1.00 0.00 H new ATOM 0 HB VAL A 18 9.113 -14.251 -5.307 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.129 -15.333 -7.293 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.021 -13.870 -6.812 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.671 -15.478 -6.416 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.035 -16.740 -5.621 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.546 -16.890 -4.692 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.066 -16.304 -3.896 1.00 0.00 H new ATOM 300 N ARG A 19 10.716 -11.815 -4.298 1.00 0.00 N ATOM 301 CA ARG A 19 11.184 -10.467 -4.599 1.00 0.00 C ATOM 302 C ARG A 19 12.149 -9.941 -3.543 1.00 0.00 C ATOM 303 O ARG A 19 12.583 -8.794 -3.627 1.00 0.00 O ATOM 304 CB ARG A 19 9.989 -9.522 -4.769 1.00 0.00 C ATOM 305 CG ARG A 19 9.150 -9.933 -5.983 1.00 0.00 C ATOM 306 CD ARG A 19 7.928 -9.023 -6.134 1.00 0.00 C ATOM 307 NE ARG A 19 8.319 -7.630 -6.370 1.00 0.00 N ATOM 308 CZ ARG A 19 8.507 -7.091 -7.579 1.00 0.00 C ATOM 309 NH1 ARG A 19 8.352 -7.816 -8.683 1.00 0.00 N1+ ATOM 310 NH2 ARG A 19 8.855 -5.814 -7.685 1.00 0.00 N ATOM 0 H ARG A 19 9.775 -11.843 -3.904 1.00 0.00 H new ATOM 0 HA ARG A 19 11.739 -10.511 -5.536 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.373 -9.540 -3.870 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.342 -8.498 -4.893 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.759 -9.883 -6.885 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.827 -10.968 -5.873 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.312 -9.374 -6.962 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.316 -9.082 -5.234 1.00 0.00 H new ATOM 0 HE ARG A 19 8.457 -7.031 -5.556 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.086 -8.798 -8.615 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.499 -7.390 -9.598 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.978 -5.248 -6.846 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.999 -5.399 -8.606 1.00 0.00 H new ATOM 324 N ALA A 20 12.487 -10.768 -2.547 1.00 0.00 N ATOM 325 CA ALA A 20 13.399 -10.410 -1.470 1.00 0.00 C ATOM 326 C ALA A 20 12.969 -9.137 -0.726 1.00 0.00 C ATOM 327 O ALA A 20 13.803 -8.441 -0.145 1.00 0.00 O ATOM 328 CB ALA A 20 14.828 -10.331 -2.015 1.00 0.00 C ATOM 0 H ALA A 20 12.125 -11.719 -2.471 1.00 0.00 H new ATOM 0 HA ALA A 20 13.366 -11.195 -0.714 1.00 0.00 H new ATOM 0 HB1 ALA A 20 15.511 -10.063 -1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 20 15.115 -11.299 -2.426 1.00 0.00 H new ATOM 0 HB3 ALA A 20 14.877 -9.575 -2.798 1.00 0.00 H new HETATM 334 N NH2 A 21 11.674 -8.826 -0.736 1.00 0.00 N TER 337 NH2 A 21