USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 0 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 1 THR N :NH3+ 137:sc= 0.103 (180deg=-0.00447) USER MOD Single : A 1 THR OG1 : rot 180:sc= -0.502 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -6.68! C(o=-6.7!,f=-7.8!) USER MOD Single : A 9 GLN : amide:sc= -0.322 K(o=-0.32,f=-1.6) USER MOD Single : A 10 SER OG : rot -36:sc= 0.538 USER MOD Single : A 13 HIS : no HD1:sc= -2.2! C(o=-2.2!,f=-2.2!) USER MOD Single : A 14 GLN : amide:sc= -0.722 K(o=-0.72,f=-2.4!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.471 20.288 2.019 1.00 0.00 N ATOM 2 CA THR A 1 -4.465 19.343 1.459 1.00 0.00 C ATOM 3 C THR A 1 -4.535 18.020 2.352 1.00 0.00 C ATOM 4 O THR A 1 -3.629 17.830 3.229 1.00 0.00 O ATOM 5 CB THR A 1 -4.066 18.863 -0.025 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.856 17.760 -0.454 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.596 18.418 -0.239 1.00 0.00 C ATOM 0 H1 THR A 1 -2.905 20.694 1.247 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.964 21.051 2.525 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.845 19.783 2.678 1.00 0.00 H new ATOM 0 HA THR A 1 -5.417 19.874 1.443 1.00 0.00 H new ATOM 0 HB THR A 1 -4.239 19.773 -0.600 1.00 0.00 H new ATOM 0 HG1 THR A 1 -4.587 17.497 -1.359 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.454 18.119 -1.277 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.927 19.247 -0.006 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.372 17.576 0.415 1.00 0.00 H new ATOM 8 N ARG A 2 -5.489 17.141 2.071 1.00 0.00 N ATOM 9 CA ARG A 2 -5.708 15.693 2.373 1.00 0.00 C ATOM 10 C ARG A 2 -4.446 14.863 1.768 1.00 0.00 C ATOM 11 O ARG A 2 -3.429 14.692 2.516 1.00 0.00 O ATOM 12 CB ARG A 2 -7.203 15.117 2.134 1.00 0.00 C ATOM 13 CG ARG A 2 -8.291 15.381 3.286 1.00 0.00 C ATOM 14 CD ARG A 2 -9.729 15.205 2.747 1.00 0.00 C ATOM 15 NE ARG A 2 -10.756 16.158 3.277 1.00 0.00 N ATOM 16 CZ ARG A 2 -12.035 16.264 2.930 1.00 0.00 C ATOM 17 NH1 ARG A 2 -12.655 15.451 2.118 1.00 0.00 N ATOM 18 NH2 ARG A 2 -12.717 17.238 3.437 1.00 0.00 N ATOM 0 H ARG A 2 -6.283 17.475 1.524 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.707 15.539 3.452 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.584 15.545 1.207 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.129 14.040 1.982 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.123 14.692 4.114 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.169 16.389 3.681 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.702 15.300 1.661 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.057 14.190 2.970 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.433 16.807 3.994 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -12.154 14.667 1.701 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -13.640 15.600 1.901 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -12.271 17.893 4.080 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -13.701 17.352 3.194 1.00 0.00 H new ATOM 19 N TYR A 3 -4.550 14.425 0.533 1.00 0.00 N ATOM 20 CA TYR A 3 -3.653 13.804 -0.478 1.00 0.00 C ATOM 21 C TYR A 3 -2.776 14.889 -1.253 1.00 0.00 C ATOM 22 O TYR A 3 -3.162 15.293 -2.399 1.00 0.00 O ATOM 23 CB TYR A 3 -4.577 13.066 -1.460 1.00 0.00 C ATOM 24 CG TYR A 3 -5.740 13.331 -2.387 1.00 0.00 C ATOM 25 CD1 TYR A 3 -7.058 13.285 -1.894 1.00 0.00 C ATOM 26 CD2 TYR A 3 -5.531 13.737 -3.715 1.00 0.00 C ATOM 27 CE1 TYR A 3 -8.131 13.636 -2.707 1.00 0.00 C ATOM 28 CE2 TYR A 3 -6.608 14.086 -4.525 1.00 0.00 C ATOM 29 CZ TYR A 3 -7.897 14.086 -4.003 1.00 0.00 C ATOM 30 OH TYR A 3 -8.941 14.526 -4.771 1.00 0.00 O ATOM 0 H TYR A 3 -5.472 14.510 0.104 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.942 13.134 0.005 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.856 12.608 -2.137 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.975 12.270 -0.831 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.238 12.974 -0.875 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.527 13.779 -4.111 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.142 13.560 -2.334 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -6.443 14.356 -5.557 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.606 14.806 -5.648 1.00 0.00 H new ATOM 31 N LEU A 4 -1.608 15.230 -0.713 1.00 0.00 N ATOM 32 CA LEU A 4 -0.468 16.128 -1.049 1.00 0.00 C ATOM 33 C LEU A 4 0.224 15.553 -2.376 1.00 0.00 C ATOM 34 O LEU A 4 -0.538 15.085 -3.284 1.00 0.00 O ATOM 35 CB LEU A 4 0.524 16.467 0.189 1.00 0.00 C ATOM 36 CG LEU A 4 1.596 15.639 1.012 1.00 0.00 C ATOM 37 CD1 LEU A 4 3.055 16.072 0.751 1.00 0.00 C ATOM 38 CD2 LEU A 4 1.385 15.648 2.550 1.00 0.00 C ATOM 0 H LEU A 4 -1.382 14.783 0.175 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.838 17.131 -1.264 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.093 17.324 -0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.153 16.836 0.959 1.00 0.00 H new ATOM 0 HG LEU A 4 1.431 14.630 0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.729 15.459 1.350 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.289 15.943 -0.306 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.178 17.120 1.024 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.166 15.056 3.028 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.431 16.673 2.918 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.410 15.221 2.786 1.00 0.00 H new ATOM 39 N ARG A 5 1.545 15.487 -2.389 1.00 0.00 N ATOM 40 CA ARG A 5 2.566 14.727 -3.165 1.00 0.00 C ATOM 41 C ARG A 5 2.524 13.177 -2.776 1.00 0.00 C ATOM 42 O ARG A 5 2.715 12.329 -3.722 1.00 0.00 O ATOM 43 CB ARG A 5 4.072 15.282 -3.207 1.00 0.00 C ATOM 44 CG ARG A 5 5.252 14.613 -2.420 1.00 0.00 C ATOM 45 CD ARG A 5 6.640 15.168 -2.832 1.00 0.00 C ATOM 46 NE ARG A 5 7.367 14.395 -3.888 1.00 0.00 N ATOM 47 CZ ARG A 5 8.392 14.785 -4.640 1.00 0.00 C ATOM 48 NH1 ARG A 5 8.889 15.992 -4.649 1.00 0.00 N ATOM 49 NH2 ARG A 5 8.941 13.906 -5.412 1.00 0.00 N ATOM 0 H ARG A 5 2.040 16.082 -1.724 1.00 0.00 H new ATOM 0 HA ARG A 5 2.249 14.886 -4.196 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.368 15.294 -4.256 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.028 16.320 -2.876 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.105 14.770 -1.351 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.231 13.536 -2.589 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.511 16.192 -3.183 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.270 15.213 -1.944 1.00 0.00 H new ATOM 0 HE ARG A 5 7.033 13.445 -4.052 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.488 16.713 -4.049 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.678 16.214 -5.256 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.586 12.950 -5.430 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.730 14.168 -6.003 1.00 0.00 H new ATOM 50 N ILE A 6 2.373 12.815 -1.511 1.00 0.00 N ATOM 51 CA ILE A 6 2.659 11.582 -0.719 1.00 0.00 C ATOM 52 C ILE A 6 1.491 11.424 0.363 1.00 0.00 C ATOM 53 O ILE A 6 1.223 12.405 1.133 1.00 0.00 O ATOM 54 CB ILE A 6 3.988 11.257 0.127 1.00 0.00 C ATOM 55 CG1 ILE A 6 4.136 12.073 1.474 1.00 0.00 C ATOM 56 CG2 ILE A 6 5.328 11.427 -0.657 1.00 0.00 C ATOM 57 CD1 ILE A 6 5.364 11.874 2.390 1.00 0.00 C ATOM 0 H ILE A 6 1.968 13.506 -0.879 1.00 0.00 H new ATOM 0 HA ILE A 6 2.780 10.915 -1.572 1.00 0.00 H new ATOM 0 HB ILE A 6 3.828 10.203 0.352 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.100 13.131 1.213 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.251 11.862 2.075 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.166 11.185 -0.003 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.334 10.757 -1.517 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.421 12.458 -1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.277 12.524 3.261 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.410 10.835 2.716 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.272 12.123 1.841 1.00 0.00 H new ATOM 58 N HIS A 7 0.801 10.288 0.370 1.00 0.00 N ATOM 59 CA HIS A 7 -0.297 9.677 1.175 1.00 0.00 C ATOM 60 C HIS A 7 -0.040 8.254 1.818 1.00 0.00 C ATOM 61 O HIS A 7 -0.622 7.179 1.468 1.00 0.00 O ATOM 62 CB HIS A 7 -1.625 9.708 0.234 1.00 0.00 C ATOM 63 CG HIS A 7 -1.412 10.532 -1.042 1.00 0.00 C ATOM 64 ND1 HIS A 7 -1.009 11.894 -0.673 1.00 0.00 N ATOM 65 CD2 HIS A 7 -1.362 10.424 -2.420 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.714 12.401 -1.883 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.904 11.618 -2.975 1.00 0.00 N ATOM 0 H HIS A 7 1.050 9.613 -0.353 1.00 0.00 H new ATOM 0 HA HIS A 7 -0.402 10.276 2.080 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.901 8.689 -0.036 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.459 10.125 0.799 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -0.965 12.334 0.246 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.637 9.544 -2.983 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -0.335 13.407 -1.983 1.00 0.00 H new ATOM 68 N PRO A 8 0.892 8.434 2.791 1.00 0.00 N ATOM 69 CA PRO A 8 1.180 7.159 3.642 1.00 0.00 C ATOM 70 C PRO A 8 0.111 6.171 4.303 1.00 0.00 C ATOM 71 O PRO A 8 0.467 4.971 4.549 1.00 0.00 O ATOM 72 CB PRO A 8 2.253 7.695 4.662 1.00 0.00 C ATOM 73 CG PRO A 8 2.876 9.083 4.264 1.00 0.00 C ATOM 74 CD PRO A 8 1.752 9.569 3.301 1.00 0.00 C ATOM 0 HA PRO A 8 1.424 6.391 2.908 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.792 7.784 5.646 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.054 6.961 4.751 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.017 9.745 5.119 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.844 8.987 3.772 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.122 10.292 3.819 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.203 10.087 2.455 1.00 0.00 H new ATOM 75 N GLN A 9 -1.082 6.665 4.597 1.00 0.00 N ATOM 76 CA GLN A 9 -2.371 6.101 5.093 1.00 0.00 C ATOM 77 C GLN A 9 -3.300 5.368 4.022 1.00 0.00 C ATOM 78 O GLN A 9 -4.196 4.568 4.455 1.00 0.00 O ATOM 79 CB GLN A 9 -3.325 7.243 5.648 1.00 0.00 C ATOM 80 CG GLN A 9 -4.540 6.824 6.582 1.00 0.00 C ATOM 81 CD GLN A 9 -5.895 6.423 5.977 1.00 0.00 C ATOM 82 OE1 GLN A 9 -6.079 6.514 4.753 1.00 0.00 O ATOM 83 NE2 GLN A 9 -6.886 5.972 6.710 1.00 0.00 N ATOM 0 H GLN A 9 -1.208 7.670 4.473 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.012 5.382 5.830 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.708 7.950 6.203 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.734 7.779 4.792 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.201 5.987 7.192 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.726 7.657 7.259 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.774 5.883 7.720 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.768 5.711 6.270 1.00 0.00 H new ATOM 84 N SER A 10 -3.176 5.728 2.749 1.00 0.00 N ATOM 85 CA SER A 10 -3.844 5.331 1.481 1.00 0.00 C ATOM 86 C SER A 10 -3.365 3.920 0.903 1.00 0.00 C ATOM 87 O SER A 10 -4.243 3.082 0.514 1.00 0.00 O ATOM 88 CB SER A 10 -3.773 6.340 0.261 1.00 0.00 C ATOM 89 OG SER A 10 -2.471 6.501 -0.363 1.00 0.00 O ATOM 0 H SER A 10 -2.476 6.437 2.531 1.00 0.00 H new ATOM 0 HA SER A 10 -4.872 5.304 1.842 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.479 6.008 -0.500 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.112 7.317 0.605 1.00 0.00 H new ATOM 0 HG SER A 10 -1.772 6.462 0.323 1.00 0.00 H new ATOM 90 N TRP A 11 -2.055 3.750 0.749 1.00 0.00 N ATOM 91 CA TRP A 11 -1.161 2.600 0.436 1.00 0.00 C ATOM 92 C TRP A 11 -1.490 1.482 1.527 1.00 0.00 C ATOM 93 O TRP A 11 -1.341 0.260 1.196 1.00 0.00 O ATOM 94 CB TRP A 11 0.345 2.949 0.730 1.00 0.00 C ATOM 95 CG TRP A 11 1.359 4.204 0.663 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.161 5.283 -0.243 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.491 4.514 1.406 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.187 6.234 -0.169 1.00 0.00 N ATOM 99 CE2 TRP A 11 2.981 5.745 0.887 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.142 3.905 2.522 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.116 6.396 1.450 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.313 4.540 3.032 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.774 5.751 2.494 1.00 0.00 C ATOM 0 H TRP A 11 -1.469 4.577 0.862 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.307 2.317 -0.606 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.446 2.637 1.769 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.867 2.209 0.123 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.316 5.360 -0.911 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.325 7.070 -0.737 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.761 2.996 2.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.453 7.353 1.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.854 4.081 3.846 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.668 6.197 2.903 1.00 0.00 H new ATOM 104 N VAL A 12 -1.766 1.892 2.759 1.00 0.00 N ATOM 105 CA VAL A 12 -1.811 1.233 4.096 1.00 0.00 C ATOM 106 C VAL A 12 -2.949 0.124 3.893 1.00 0.00 C ATOM 107 O VAL A 12 -2.775 -1.030 4.408 1.00 0.00 O ATOM 108 CB VAL A 12 -2.316 1.994 5.403 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.539 1.359 6.142 1.00 0.00 C ATOM 110 CG2 VAL A 12 -1.292 2.194 6.558 1.00 0.00 C ATOM 0 H VAL A 12 -2.010 2.875 2.880 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.769 0.996 4.309 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.556 2.936 4.910 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.791 1.963 7.014 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.394 1.323 5.466 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.286 0.348 6.462 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.771 2.725 7.381 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.943 1.222 6.907 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.444 2.775 6.196 1.00 0.00 H new ATOM 111 N HIS A 13 -4.067 0.518 3.302 1.00 0.00 N ATOM 112 CA HIS A 13 -5.257 -0.167 2.727 1.00 0.00 C ATOM 113 C HIS A 13 -4.916 -1.290 1.638 1.00 0.00 C ATOM 114 O HIS A 13 -4.999 -2.509 2.006 1.00 0.00 O ATOM 115 CB HIS A 13 -6.277 0.972 2.189 1.00 0.00 C ATOM 116 CG HIS A 13 -7.638 0.367 1.829 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.969 -0.693 2.790 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.710 0.523 0.972 1.00 0.00 C ATOM 119 CE1 HIS A 13 -9.216 -1.006 2.397 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.733 -0.350 1.326 1.00 0.00 N ATOM 0 H HIS A 13 -4.198 1.523 3.186 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.739 -0.747 3.514 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.407 1.739 2.953 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.851 1.463 1.314 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.748 1.220 0.148 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.790 -1.758 2.918 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.647 -0.469 0.889 1.00 0.00 H new ATOM 121 N GLN A 14 -4.419 -0.902 0.473 1.00 0.00 N ATOM 122 CA GLN A 14 -3.788 -1.591 -0.690 1.00 0.00 C ATOM 123 C GLN A 14 -2.586 -2.593 -0.360 1.00 0.00 C ATOM 124 O GLN A 14 -2.103 -3.291 -1.312 1.00 0.00 O ATOM 125 CB GLN A 14 -3.105 -0.523 -1.639 1.00 0.00 C ATOM 126 CG GLN A 14 -2.680 -0.932 -3.108 1.00 0.00 C ATOM 127 CD GLN A 14 -3.747 -1.281 -4.160 1.00 0.00 C ATOM 128 OE1 GLN A 14 -4.950 -1.196 -3.870 1.00 0.00 O ATOM 129 NE2 GLN A 14 -3.438 -1.665 -5.375 1.00 0.00 N ATOM 0 H GLN A 14 -4.448 0.097 0.268 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.622 -2.150 -1.114 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.788 0.322 -1.722 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.211 -0.161 -1.131 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.086 -0.112 -3.511 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.018 -1.793 -3.023 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.459 -1.747 -5.651 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.176 -1.882 -6.045 1.00 0.00 H new ATOM 130 N ILE A 15 -2.068 -2.554 0.861 1.00 0.00 N ATOM 131 CA ILE A 15 -0.971 -3.237 1.604 1.00 0.00 C ATOM 132 C ILE A 15 -1.551 -4.603 2.197 1.00 0.00 C ATOM 133 O ILE A 15 -0.902 -5.679 1.964 1.00 0.00 O ATOM 134 CB ILE A 15 -0.106 -2.606 2.806 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.057 -1.630 2.363 1.00 0.00 C ATOM 136 CG2 ILE A 15 0.523 -3.640 3.795 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.471 -1.810 2.960 1.00 0.00 C ATOM 0 H ILE A 15 -2.500 -1.894 1.508 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.239 -3.231 0.796 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.885 -2.040 3.317 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.149 -1.702 1.279 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.734 -0.614 2.589 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.084 -3.112 4.566 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.269 -4.226 4.261 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.193 -4.304 3.249 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.140 -1.056 2.545 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.426 -1.698 4.043 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.846 -2.803 2.713 1.00 0.00 H new ATOM 138 N ALA A 16 -2.734 -4.578 2.792 1.00 0.00 N ATOM 139 CA ALA A 16 -3.795 -5.569 3.132 1.00 0.00 C ATOM 140 C ALA A 16 -4.422 -6.376 1.902 1.00 0.00 C ATOM 141 O ALA A 16 -4.535 -7.643 1.997 1.00 0.00 O ATOM 142 CB ALA A 16 -4.989 -4.704 3.678 1.00 0.00 C ATOM 0 H ALA A 16 -3.052 -3.668 3.125 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.342 -6.300 3.801 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.816 -5.358 3.953 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.662 -4.145 4.555 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.318 -4.009 2.906 1.00 0.00 H new ATOM 143 N LEU A 17 -4.871 -5.672 0.870 1.00 0.00 N ATOM 144 CA LEU A 17 -5.456 -5.961 -0.468 1.00 0.00 C ATOM 145 C LEU A 17 -4.335 -6.661 -1.365 1.00 0.00 C ATOM 146 O LEU A 17 -4.687 -7.617 -2.132 1.00 0.00 O ATOM 147 CB LEU A 17 -6.212 -4.711 -1.181 1.00 0.00 C ATOM 148 CG LEU A 17 -6.729 -3.346 -0.537 1.00 0.00 C ATOM 149 CD1 LEU A 17 -7.114 -2.286 -1.581 1.00 0.00 C ATOM 150 CD2 LEU A 17 -7.910 -3.511 0.448 1.00 0.00 C ATOM 0 H LEU A 17 -4.827 -4.657 0.966 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.287 -6.654 -0.334 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.544 -4.404 -1.985 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.093 -5.149 -1.649 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.860 -3.003 0.025 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.457 -1.384 -1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.246 -2.049 -2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.913 -2.672 -2.214 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.197 -2.535 0.838 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.758 -3.958 -0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.608 -4.157 1.273 1.00 0.00 H new ATOM 151 N ARG A 18 -3.078 -6.297 -1.167 1.00 0.00 N ATOM 152 CA ARG A 18 -1.743 -6.862 -1.513 1.00 0.00 C ATOM 153 C ARG A 18 -1.489 -8.252 -0.755 1.00 0.00 C ATOM 154 O ARG A 18 -0.805 -9.144 -1.356 1.00 0.00 O ATOM 155 CB ARG A 18 -0.458 -5.904 -1.413 1.00 0.00 C ATOM 156 CG ARG A 18 0.256 -5.354 -2.694 1.00 0.00 C ATOM 157 CD ARG A 18 1.803 -5.397 -2.602 1.00 0.00 C ATOM 158 NE ARG A 18 2.385 -6.766 -2.781 1.00 0.00 N ATOM 159 CZ ARG A 18 3.585 -7.205 -2.412 1.00 0.00 C ATOM 160 NH1 ARG A 18 4.446 -6.513 -1.718 1.00 0.00 N ATOM 161 NH2 ARG A 18 3.921 -8.403 -2.761 1.00 0.00 N ATOM 0 H ARG A 18 -2.926 -5.425 -0.659 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.831 -7.015 -2.589 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.754 -5.039 -0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.295 -6.443 -0.838 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.066 -5.935 -3.558 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.062 -4.326 -2.865 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.221 -4.734 -3.359 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.110 -5.006 -1.632 1.00 0.00 H new ATOM 0 HE ARG A 18 1.785 -7.448 -3.245 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.217 -5.565 -1.420 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.349 -6.920 -1.473 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.274 -8.977 -3.301 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.833 -8.774 -2.496 1.00 0.00 H new ATOM 162 N MET A 19 -1.927 -8.367 0.489 1.00 0.00 N ATOM 163 CA MET A 19 -1.821 -9.400 1.559 1.00 0.00 C ATOM 164 C MET A 19 -2.775 -10.637 1.216 1.00 0.00 C ATOM 165 O MET A 19 -2.353 -11.811 1.493 1.00 0.00 O ATOM 166 CB MET A 19 -1.980 -8.726 2.983 1.00 0.00 C ATOM 167 CG MET A 19 -0.801 -8.627 4.016 1.00 0.00 C ATOM 168 SD MET A 19 0.039 -10.173 4.400 1.00 0.00 S ATOM 169 CE MET A 19 1.610 -10.000 3.545 1.00 0.00 C ATOM 0 H MET A 19 -2.476 -7.590 0.858 1.00 0.00 H new ATOM 0 HA MET A 19 -0.827 -9.846 1.601 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.324 -7.707 2.807 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.790 -9.253 3.487 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.065 -7.922 3.631 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.190 -8.207 4.944 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.214 -10.893 3.709 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.431 -9.874 2.477 1.00 0.00 H new ATOM 0 HE3 MET A 19 2.140 -9.128 3.930 1.00 0.00 H new ATOM 170 N GLU A 20 -3.998 -10.386 0.775 1.00 0.00 N ATOM 171 CA GLU A 20 -5.265 -11.159 0.651 1.00 0.00 C ATOM 172 C GLU A 20 -5.209 -12.512 -0.197 1.00 0.00 C ATOM 173 O GLU A 20 -6.197 -13.316 -0.107 1.00 0.00 O ATOM 174 CB GLU A 20 -6.409 -10.148 0.169 1.00 0.00 C ATOM 175 CG GLU A 20 -7.882 -10.710 0.149 1.00 0.00 C ATOM 176 CD GLU A 20 -9.038 -9.735 -0.168 1.00 0.00 C ATOM 177 OE1 GLU A 20 -9.242 -9.224 -1.263 1.00 0.00 O ATOM 178 OE2 GLU A 20 -9.831 -9.498 0.929 1.00 0.00 O ATOM 0 H GLU A 20 -4.173 -9.446 0.421 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.491 -11.560 1.639 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.387 -9.273 0.818 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.161 -9.806 -0.836 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.919 -11.517 -0.582 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.081 -11.154 1.124 1.00 0.00 H new ATOM 179 N VAL A 21 -4.194 -12.689 -1.030 1.00 0.00 N ATOM 180 CA VAL A 21 -3.884 -13.634 -2.140 1.00 0.00 C ATOM 181 C VAL A 21 -2.835 -14.634 -1.471 1.00 0.00 C ATOM 182 O VAL A 21 -1.593 -14.352 -1.558 1.00 0.00 O ATOM 183 CB VAL A 21 -3.126 -13.155 -3.459 1.00 0.00 C ATOM 184 CG1 VAL A 21 -2.771 -14.283 -4.484 1.00 0.00 C ATOM 185 CG2 VAL A 21 -3.830 -12.095 -4.353 1.00 0.00 C ATOM 0 H VAL A 21 -3.404 -12.051 -0.934 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.861 -13.960 -2.496 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.255 -12.733 -2.958 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.259 -13.847 -5.342 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.121 -15.016 -4.007 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.686 -14.772 -4.818 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.199 -11.866 -5.212 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.786 -12.488 -4.700 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.000 -11.186 -3.775 1.00 0.00 H new ATOM 186 N LEU A 22 -3.309 -15.648 -0.762 1.00 0.00 N ATOM 187 CA LEU A 22 -2.725 -16.826 -0.063 1.00 0.00 C ATOM 188 C LEU A 22 -1.634 -16.379 0.892 1.00 0.00 C ATOM 189 O LEU A 22 -0.442 -16.315 0.510 1.00 0.00 O ATOM 190 CB LEU A 22 -2.252 -17.897 -1.106 1.00 0.00 C ATOM 191 CG LEU A 22 -2.708 -19.396 -1.062 1.00 0.00 C ATOM 192 CD1 LEU A 22 -2.754 -20.011 -2.473 1.00 0.00 C ATOM 193 CD2 LEU A 22 -1.851 -20.283 -0.135 1.00 0.00 C ATOM 194 OXT LEU A 22 -1.952 -16.076 2.084 1.00 0.00 O ATOM 0 H LEU A 22 -4.320 -15.680 -0.630 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.485 -17.313 0.548 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.534 -17.517 -2.088 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.163 -17.905 -1.068 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.712 -19.374 -0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.074 -21.051 -2.406 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.459 -19.453 -3.090 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.762 -19.965 -2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.229 -21.305 -0.158 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.816 -20.271 -0.475 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.903 -19.900 0.884 1.00 0.00 H new TER 195 LEU A 22