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 Set 1.1: A 1 THR OG1 : rot -84:sc= 0.511 USER MOD Set 1.2: A 3 TYR OH : rot 87:sc= 0.767 USER MOD Single : A 1 THR N :NH3+ 173:sc=-0.00851 (180deg=-0.0735) USER MOD Single : A 7 HIS : no HE2:sc= -1.75 K(o=-1.7,f=-4.6!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0481 X(o=-0.048,f=-0.24) USER MOD Single : A 14 GLN : amide:sc= -0.183 K(o=-0.18,f=-0.89!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -11.752 14.817 -3.065 1.00 0.00 N ATOM 2 CA THR A 1 -11.038 13.903 -2.143 1.00 0.00 C ATOM 3 C THR A 1 -9.461 14.140 -2.240 1.00 0.00 C ATOM 4 O THR A 1 -8.867 13.754 -3.306 1.00 0.00 O ATOM 5 CB THR A 1 -11.268 12.356 -2.524 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.104 11.577 -2.267 1.00 0.00 O ATOM 7 CG2 THR A 1 -11.648 12.055 -3.996 1.00 0.00 C ATOM 0 H1 THR A 1 -12.763 14.574 -3.081 1.00 0.00 H new ATOM 0 H2 THR A 1 -11.637 15.798 -2.739 1.00 0.00 H new ATOM 0 H3 THR A 1 -11.358 14.722 -4.023 1.00 0.00 H new ATOM 0 HA THR A 1 -11.430 14.115 -1.148 1.00 0.00 H new ATOM 0 HB THR A 1 -12.117 12.095 -1.892 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.490 11.645 -3.028 1.00 0.00 H new ATOM 0 HG21 THR A 1 -11.776 10.980 -4.126 1.00 0.00 H new ATOM 0 HG22 THR A 1 -12.580 12.564 -4.242 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.856 12.409 -4.656 1.00 0.00 H new ATOM 8 N ARG A 2 -8.873 14.846 -1.288 1.00 0.00 N ATOM 9 CA ARG A 2 -7.577 15.579 -1.163 1.00 0.00 C ATOM 10 C ARG A 2 -6.439 14.549 -0.696 1.00 0.00 C ATOM 11 O ARG A 2 -6.418 14.248 0.548 1.00 0.00 O ATOM 12 CB ARG A 2 -7.478 16.948 -0.321 1.00 0.00 C ATOM 13 CG ARG A 2 -8.654 17.665 0.418 1.00 0.00 C ATOM 14 CD ARG A 2 -9.978 16.860 0.483 1.00 0.00 C ATOM 15 NE ARG A 2 -11.115 17.616 1.099 1.00 0.00 N ATOM 16 CZ ARG A 2 -12.303 17.895 0.571 1.00 0.00 C ATOM 17 NH1 ARG A 2 -12.648 17.637 -0.660 1.00 0.00 N ATOM 18 NH2 ARG A 2 -13.176 18.473 1.330 1.00 0.00 N ATOM 0 H ARG A 2 -9.378 14.948 -0.408 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.444 15.969 -2.172 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.719 16.770 0.440 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.071 17.687 -1.010 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.337 17.896 1.435 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.849 18.616 -0.078 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.259 16.558 -0.526 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.810 15.947 1.054 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.958 17.961 2.046 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.985 17.189 -1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -13.581 17.883 -0.990 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -12.942 18.698 2.297 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -14.099 18.703 0.962 1.00 0.00 H new ATOM 19 N TYR A 3 -5.500 14.175 -1.550 1.00 0.00 N ATOM 20 CA TYR A 3 -4.132 13.594 -1.457 1.00 0.00 C ATOM 21 C TYR A 3 -2.978 14.621 -1.874 1.00 0.00 C ATOM 22 O TYR A 3 -2.794 14.843 -3.116 1.00 0.00 O ATOM 23 CB TYR A 3 -4.107 12.419 -2.478 1.00 0.00 C ATOM 24 CG TYR A 3 -5.351 11.524 -2.517 1.00 0.00 C ATOM 25 CD1 TYR A 3 -5.928 11.093 -1.317 1.00 0.00 C ATOM 26 CD2 TYR A 3 -5.979 11.226 -3.729 1.00 0.00 C ATOM 27 CE1 TYR A 3 -7.109 10.356 -1.332 1.00 0.00 C ATOM 28 CE2 TYR A 3 -7.136 10.450 -3.745 1.00 0.00 C ATOM 29 CZ TYR A 3 -7.685 9.995 -2.549 1.00 0.00 C ATOM 30 OH TYR A 3 -8.789 9.190 -2.568 1.00 0.00 O ATOM 0 H TYR A 3 -5.715 14.293 -2.540 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.941 13.302 -0.425 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.954 12.835 -3.474 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.242 11.793 -2.257 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.455 11.333 -0.376 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.567 11.598 -4.655 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.578 10.065 -0.404 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.607 10.201 -4.685 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.596 9.740 -2.487 1.00 0.00 H new ATOM 31 N LEU A 4 -2.356 15.278 -0.908 1.00 0.00 N ATOM 32 CA LEU A 4 -1.141 16.140 -0.832 1.00 0.00 C ATOM 33 C LEU A 4 0.073 15.308 -1.462 1.00 0.00 C ATOM 34 O LEU A 4 -0.220 14.254 -2.127 1.00 0.00 O ATOM 35 CB LEU A 4 -0.856 16.802 0.615 1.00 0.00 C ATOM 36 CG LEU A 4 0.181 16.349 1.730 1.00 0.00 C ATOM 37 CD1 LEU A 4 0.879 15.009 1.445 1.00 0.00 C ATOM 38 CD2 LEU A 4 1.272 17.399 2.050 1.00 0.00 C ATOM 0 H LEU A 4 -2.758 15.216 0.027 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.298 17.042 -1.423 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.603 17.841 0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.824 16.805 1.117 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.466 16.231 2.599 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.569 14.778 2.257 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.132 14.219 1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.432 15.079 0.508 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.937 17.009 2.821 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.847 17.613 1.149 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.802 18.315 2.406 1.00 0.00 H new ATOM 39 N ARG A 5 1.302 15.800 -1.376 1.00 0.00 N ATOM 40 CA ARG A 5 2.577 15.554 -2.120 1.00 0.00 C ATOM 41 C ARG A 5 2.899 13.986 -2.124 1.00 0.00 C ATOM 42 O ARG A 5 3.540 13.519 -3.131 1.00 0.00 O ATOM 43 CB ARG A 5 3.884 16.419 -1.778 1.00 0.00 C ATOM 44 CG ARG A 5 5.222 15.746 -1.303 1.00 0.00 C ATOM 45 CD ARG A 5 6.445 16.693 -1.413 1.00 0.00 C ATOM 46 NE ARG A 5 6.872 16.986 -2.818 1.00 0.00 N ATOM 47 CZ ARG A 5 7.397 16.159 -3.717 1.00 0.00 C ATOM 48 NH1 ARG A 5 7.565 14.878 -3.537 1.00 0.00 N ATOM 49 NH2 ARG A 5 7.773 16.661 -4.847 1.00 0.00 N ATOM 0 H ARG A 5 1.477 16.507 -0.662 1.00 0.00 H new ATOM 0 HA ARG A 5 2.347 15.941 -3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.122 16.997 -2.671 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.597 17.131 -1.004 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.112 15.421 -0.268 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.406 14.853 -1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.208 17.633 -0.914 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.283 16.249 -0.876 1.00 0.00 H new ATOM 0 HE ARG A 5 6.743 17.949 -3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 5 7.285 14.446 -2.656 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.976 14.309 -4.277 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.662 17.659 -5.024 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.180 16.059 -5.562 1.00 0.00 H new ATOM 50 N ILE A 6 2.524 13.239 -1.098 1.00 0.00 N ATOM 51 CA ILE A 6 2.813 11.865 -0.599 1.00 0.00 C ATOM 52 C ILE A 6 1.684 11.527 0.483 1.00 0.00 C ATOM 53 O ILE A 6 1.563 12.286 1.501 1.00 0.00 O ATOM 54 CB ILE A 6 4.179 11.365 0.084 1.00 0.00 C ATOM 55 CG1 ILE A 6 4.470 11.948 1.524 1.00 0.00 C ATOM 56 CG2 ILE A 6 5.470 11.613 -0.762 1.00 0.00 C ATOM 57 CD1 ILE A 6 5.803 11.637 2.243 1.00 0.00 C ATOM 0 H ILE A 6 1.866 13.666 -0.446 1.00 0.00 H new ATOM 0 HA ILE A 6 2.875 11.362 -1.564 1.00 0.00 H new ATOM 0 HB ILE A 6 3.975 10.297 0.154 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.388 13.033 1.454 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.666 11.609 2.177 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.338 11.242 -0.218 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.387 11.089 -1.714 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.586 12.681 -0.945 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.814 12.126 3.217 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.902 10.560 2.376 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.635 12.006 1.643 1.00 0.00 H new ATOM 58 N HIS A 7 0.857 10.526 0.216 1.00 0.00 N ATOM 59 CA HIS A 7 -0.346 9.900 0.832 1.00 0.00 C ATOM 60 C HIS A 7 -0.144 8.445 1.426 1.00 0.00 C ATOM 61 O HIS A 7 -0.754 7.404 1.048 1.00 0.00 O ATOM 62 CB HIS A 7 -1.550 9.991 -0.246 1.00 0.00 C ATOM 63 CG HIS A 7 -1.072 10.208 -1.687 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.839 11.635 -1.936 1.00 0.00 N ATOM 65 CD2 HIS A 7 -0.873 9.526 -2.877 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.570 11.621 -3.254 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.555 10.423 -3.893 1.00 0.00 N ATOM 0 H HIS A 7 1.054 10.006 -0.639 1.00 0.00 H new ATOM 0 HA HIS A 7 -0.590 10.464 1.732 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.136 9.073 -0.201 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.215 10.808 0.034 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -0.872 12.422 -1.288 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.953 8.456 -2.998 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -0.371 12.538 -3.789 1.00 0.00 H new ATOM 68 N PRO A 8 0.790 8.585 2.406 1.00 0.00 N ATOM 69 CA PRO A 8 1.062 7.287 3.222 1.00 0.00 C ATOM 70 C PRO A 8 -0.014 6.327 3.916 1.00 0.00 C ATOM 71 O PRO A 8 0.317 5.124 4.177 1.00 0.00 O ATOM 72 CB PRO A 8 2.197 7.773 4.202 1.00 0.00 C ATOM 73 CG PRO A 8 2.340 9.334 4.299 1.00 0.00 C ATOM 74 CD PRO A 8 1.641 9.709 2.959 1.00 0.00 C ATOM 0 HA PRO A 8 1.242 6.519 2.469 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.997 7.375 5.197 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.148 7.352 3.876 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.837 9.752 5.171 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.378 9.663 4.342 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.016 10.589 3.114 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.398 9.981 2.223 1.00 0.00 H new ATOM 75 N GLN A 9 -1.239 6.813 4.081 1.00 0.00 N ATOM 76 CA GLN A 9 -2.577 6.269 4.449 1.00 0.00 C ATOM 77 C GLN A 9 -3.335 5.377 3.362 1.00 0.00 C ATOM 78 O GLN A 9 -4.076 4.425 3.802 1.00 0.00 O ATOM 79 CB GLN A 9 -3.600 7.454 4.701 1.00 0.00 C ATOM 80 CG GLN A 9 -5.124 7.109 4.971 1.00 0.00 C ATOM 81 CD GLN A 9 -6.070 8.161 5.574 1.00 0.00 C ATOM 82 OE1 GLN A 9 -5.667 9.322 5.754 1.00 0.00 O ATOM 83 NE2 GLN A 9 -7.310 7.891 5.906 1.00 0.00 N ATOM 0 H GLN A 9 -1.351 7.815 3.929 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.328 5.648 5.310 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.236 8.027 5.554 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.560 8.113 3.834 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.556 6.796 4.020 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.145 6.242 5.631 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.680 6.950 5.774 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.904 8.622 6.296 1.00 0.00 H new ATOM 84 N SER A 10 -3.273 5.729 2.084 1.00 0.00 N ATOM 85 CA SER A 10 -3.888 5.214 0.826 1.00 0.00 C ATOM 86 C SER A 10 -3.252 3.849 0.298 1.00 0.00 C ATOM 87 O SER A 10 -4.029 2.997 -0.251 1.00 0.00 O ATOM 88 CB SER A 10 -3.960 6.192 -0.414 1.00 0.00 C ATOM 89 OG SER A 10 -4.864 5.833 -1.492 1.00 0.00 O ATOM 0 H SER A 10 -2.685 6.528 1.848 1.00 0.00 H new ATOM 0 HA SER A 10 -4.906 5.070 1.188 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.245 7.179 -0.049 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.957 6.283 -0.831 1.00 0.00 H new ATOM 0 HG SER A 10 -4.820 6.513 -2.196 1.00 0.00 H new ATOM 90 N TRP A 11 -1.936 3.719 0.342 1.00 0.00 N ATOM 91 CA TRP A 11 -0.980 2.602 0.095 1.00 0.00 C ATOM 92 C TRP A 11 -1.255 1.504 1.219 1.00 0.00 C ATOM 93 O TRP A 11 -1.038 0.281 0.911 1.00 0.00 O ATOM 94 CB TRP A 11 0.501 3.029 0.400 1.00 0.00 C ATOM 95 CG TRP A 11 1.479 4.313 0.347 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.244 5.408 -0.530 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.626 4.618 1.068 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.262 6.368 -0.462 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.086 5.867 0.566 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.314 3.992 2.153 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.226 6.518 1.117 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.502 4.619 2.633 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.929 5.851 2.116 1.00 0.00 C ATOM 0 H TRP A 11 -1.397 4.545 0.600 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.105 2.279 -0.938 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.602 2.725 1.442 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.060 2.309 -0.198 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.381 5.490 -1.174 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.378 7.216 -1.017 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.947 3.077 2.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.534 7.494 0.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.082 4.138 3.407 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.832 6.296 2.506 1.00 0.00 H new ATOM 104 N VAL A 12 -1.556 1.912 2.443 1.00 0.00 N ATOM 105 CA VAL A 12 -1.591 1.263 3.789 1.00 0.00 C ATOM 106 C VAL A 12 -2.674 0.102 3.575 1.00 0.00 C ATOM 107 O VAL A 12 -2.432 -1.054 4.056 1.00 0.00 O ATOM 108 CB VAL A 12 -2.149 2.013 5.080 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.342 1.316 5.814 1.00 0.00 C ATOM 110 CG2 VAL A 12 -1.152 2.286 6.242 1.00 0.00 C ATOM 0 H VAL A 12 -1.836 2.887 2.553 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.543 1.075 4.023 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.434 2.935 4.574 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.638 1.914 6.676 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.185 1.222 5.130 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.034 0.325 6.149 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.669 2.801 7.052 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.754 1.340 6.610 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.333 2.908 5.880 1.00 0.00 H new ATOM 111 N HIS A 13 -3.822 0.451 3.016 1.00 0.00 N ATOM 112 CA HIS A 13 -5.065 -0.255 2.605 1.00 0.00 C ATOM 113 C HIS A 13 -4.877 -1.366 1.472 1.00 0.00 C ATOM 114 O HIS A 13 -5.435 -2.500 1.637 1.00 0.00 O ATOM 115 CB HIS A 13 -6.177 0.854 2.188 1.00 0.00 C ATOM 116 CG HIS A 13 -7.470 0.143 1.755 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.889 -0.774 2.824 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.321 -0.027 0.680 1.00 0.00 C ATOM 119 CE1 HIS A 13 -8.913 -1.404 2.223 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.252 -1.021 0.966 1.00 0.00 N ATOM 0 H HIS A 13 -3.938 1.439 2.789 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.401 -0.832 3.466 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.378 1.518 3.029 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.800 1.475 1.375 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.271 0.529 -0.245 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.451 -2.193 2.727 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.005 -1.375 0.376 1.00 0.00 H new ATOM 121 N GLN A 14 -4.250 -1.000 0.362 1.00 0.00 N ATOM 122 CA GLN A 14 -3.636 -1.717 -0.789 1.00 0.00 C ATOM 123 C GLN A 14 -2.432 -2.715 -0.464 1.00 0.00 C ATOM 124 O GLN A 14 -2.050 -3.514 -1.382 1.00 0.00 O ATOM 125 CB GLN A 14 -2.968 -0.675 -1.779 1.00 0.00 C ATOM 126 CG GLN A 14 -3.420 -0.632 -3.295 1.00 0.00 C ATOM 127 CD GLN A 14 -2.922 -1.692 -4.291 1.00 0.00 C ATOM 128 OE1 GLN A 14 -2.134 -2.573 -3.913 1.00 0.00 O ATOM 129 NE2 GLN A 14 -3.295 -1.706 -5.549 1.00 0.00 N ATOM 0 H GLN A 14 -4.131 0.001 0.207 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.480 -2.286 -1.179 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.130 0.319 -1.363 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.893 -0.855 -1.765 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.509 -0.667 -3.306 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.129 0.341 -3.690 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.942 -0.998 -5.897 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.938 -2.425 -6.179 1.00 0.00 H new ATOM 130 N ILE A 15 -1.814 -2.570 0.699 1.00 0.00 N ATOM 131 CA ILE A 15 -0.680 -3.234 1.404 1.00 0.00 C ATOM 132 C ILE A 15 -1.242 -4.547 2.121 1.00 0.00 C ATOM 133 O ILE A 15 -0.600 -5.642 1.941 1.00 0.00 O ATOM 134 CB ILE A 15 0.283 -2.561 2.503 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.408 -1.608 1.930 1.00 0.00 C ATOM 136 CG2 ILE A 15 0.989 -3.565 3.471 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.890 -1.880 2.280 1.00 0.00 C ATOM 0 H ILE A 15 -2.161 -1.829 1.308 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.011 -3.289 0.545 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.447 -1.968 3.054 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.322 -1.618 0.843 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.176 -0.595 2.258 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.615 -3.014 4.173 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.237 -4.130 4.021 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.608 -4.252 2.894 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.520 -1.130 1.802 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.023 -1.831 3.361 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.172 -2.871 1.924 1.00 0.00 H new ATOM 138 N ALA A 16 -2.322 -4.458 2.881 1.00 0.00 N ATOM 139 CA ALA A 16 -3.279 -5.421 3.494 1.00 0.00 C ATOM 140 C ALA A 16 -4.131 -6.303 2.468 1.00 0.00 C ATOM 141 O ALA A 16 -4.309 -7.537 2.734 1.00 0.00 O ATOM 142 CB ALA A 16 -4.354 -4.523 4.207 1.00 0.00 C ATOM 0 H ALA A 16 -2.619 -3.518 3.143 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.691 -6.103 4.108 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.099 -5.158 4.686 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.868 -3.903 4.960 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.841 -3.884 3.470 1.00 0.00 H new ATOM 143 N LEU A 17 -4.712 -5.675 1.456 1.00 0.00 N ATOM 144 CA LEU A 17 -5.664 -6.030 0.359 1.00 0.00 C ATOM 145 C LEU A 17 -4.917 -7.043 -0.624 1.00 0.00 C ATOM 146 O LEU A 17 -5.506 -8.131 -0.936 1.00 0.00 O ATOM 147 CB LEU A 17 -6.376 -4.781 -0.382 1.00 0.00 C ATOM 148 CG LEU A 17 -6.955 -4.704 -1.860 1.00 0.00 C ATOM 149 CD1 LEU A 17 -6.812 -6.016 -2.649 1.00 0.00 C ATOM 150 CD2 LEU A 17 -8.431 -4.251 -1.944 1.00 0.00 C ATOM 0 H LEU A 17 -4.485 -4.686 1.351 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.531 -6.520 0.803 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.213 -4.512 0.262 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.652 -3.968 -0.321 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.329 -3.937 -2.317 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.229 -5.887 -3.648 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.757 -6.280 -2.727 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.348 -6.812 -2.132 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.745 -4.226 -2.987 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.058 -4.951 -1.393 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.531 -3.256 -1.511 1.00 0.00 H new ATOM 151 N ARG A 18 -3.668 -6.760 -0.964 1.00 0.00 N ATOM 152 CA ARG A 18 -2.563 -7.479 -1.659 1.00 0.00 C ATOM 153 C ARG A 18 -2.099 -8.762 -0.815 1.00 0.00 C ATOM 154 O ARG A 18 -1.720 -9.796 -1.456 1.00 0.00 O ATOM 155 CB ARG A 18 -1.298 -6.633 -2.167 1.00 0.00 C ATOM 156 CG ARG A 18 -1.013 -6.380 -3.691 1.00 0.00 C ATOM 157 CD ARG A 18 -0.001 -5.232 -3.930 1.00 0.00 C ATOM 158 NE ARG A 18 1.187 -5.556 -4.784 1.00 0.00 N ATOM 159 CZ ARG A 18 2.270 -6.257 -4.456 1.00 0.00 C ATOM 160 NH1 ARG A 18 2.455 -6.839 -3.304 1.00 0.00 N ATOM 161 NH2 ARG A 18 3.206 -6.362 -5.340 1.00 0.00 N ATOM 0 H ARG A 18 -3.324 -5.833 -0.712 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.031 -7.771 -2.599 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.368 -5.653 -1.695 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.412 -7.121 -1.760 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.630 -7.296 -4.141 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.949 -6.144 -4.197 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.533 -4.398 -4.388 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.359 -4.887 -2.961 1.00 0.00 H new ATOM 0 HE ARG A 18 1.163 -5.194 -5.737 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.741 -6.774 -2.579 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.314 -7.360 -3.128 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.099 -5.916 -6.251 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.052 -6.891 -5.127 1.00 0.00 H new ATOM 162 N MET A 19 -2.109 -8.669 0.506 1.00 0.00 N ATOM 163 CA MET A 19 -1.793 -9.592 1.633 1.00 0.00 C ATOM 164 C MET A 19 -2.891 -10.749 1.721 1.00 0.00 C ATOM 165 O MET A 19 -2.491 -11.941 1.942 1.00 0.00 O ATOM 166 CB MET A 19 -1.512 -8.740 2.937 1.00 0.00 C ATOM 167 CG MET A 19 -0.075 -8.519 3.515 1.00 0.00 C ATOM 168 SD MET A 19 0.583 -9.859 4.524 1.00 0.00 S ATOM 169 CE MET A 19 1.824 -9.035 5.529 1.00 0.00 C ATOM 0 H MET A 19 -2.393 -7.774 0.904 1.00 0.00 H new ATOM 0 HA MET A 19 -0.868 -10.147 1.476 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.929 -7.749 2.755 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.101 -9.192 3.735 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.608 -8.348 2.683 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.082 -7.609 4.114 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.297 -9.761 6.191 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.579 -8.588 4.882 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.350 -8.255 6.125 1.00 0.00 H new ATOM 170 N GLU A 20 -4.155 -10.433 1.483 1.00 0.00 N ATOM 171 CA GLU A 20 -5.459 -11.152 1.548 1.00 0.00 C ATOM 172 C GLU A 20 -5.820 -12.107 0.320 1.00 0.00 C ATOM 173 O GLU A 20 -7.046 -12.401 0.126 1.00 0.00 O ATOM 174 CB GLU A 20 -6.600 -10.079 1.881 1.00 0.00 C ATOM 175 CG GLU A 20 -7.978 -10.661 2.383 1.00 0.00 C ATOM 176 CD GLU A 20 -7.962 -11.705 3.521 1.00 0.00 C ATOM 177 OE1 GLU A 20 -7.793 -11.126 4.756 1.00 0.00 O ATOM 178 OE2 GLU A 20 -8.083 -12.914 3.361 1.00 0.00 O ATOM 0 H GLU A 20 -4.340 -9.478 1.178 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.375 -11.887 2.349 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.218 -9.398 2.642 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.784 -9.486 0.985 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.593 -9.823 2.710 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.481 -11.111 1.527 1.00 0.00 H new ATOM 179 N VAL A 21 -4.833 -12.517 -0.462 1.00 0.00 N ATOM 180 CA VAL A 21 -4.734 -13.291 -1.731 1.00 0.00 C ATOM 181 C VAL A 21 -5.443 -14.675 -1.362 1.00 0.00 C ATOM 182 O VAL A 21 -6.150 -15.244 -2.260 1.00 0.00 O ATOM 183 CB VAL A 21 -3.327 -13.759 -2.319 1.00 0.00 C ATOM 184 CG1 VAL A 21 -3.369 -14.403 -3.746 1.00 0.00 C ATOM 185 CG2 VAL A 21 -2.210 -12.688 -2.465 1.00 0.00 C ATOM 0 H VAL A 21 -3.886 -12.271 -0.173 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.128 -12.613 -2.488 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.090 -14.470 -1.527 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.360 -14.684 -4.048 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.002 -15.290 -3.726 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.774 -13.684 -4.458 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.313 -13.151 -2.876 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.549 -11.897 -3.134 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.983 -12.263 -1.487 1.00 0.00 H new ATOM 186 N LEU A 22 -5.362 -15.103 -0.112 1.00 0.00 N ATOM 187 CA LEU A 22 -6.122 -16.054 0.746 1.00 0.00 C ATOM 188 C LEU A 22 -5.272 -16.483 1.927 1.00 0.00 C ATOM 189 O LEU A 22 -5.696 -17.340 2.738 1.00 0.00 O ATOM 190 CB LEU A 22 -6.662 -17.250 -0.113 1.00 0.00 C ATOM 191 CG LEU A 22 -5.729 -18.329 -0.763 1.00 0.00 C ATOM 192 CD1 LEU A 22 -4.366 -17.728 -1.153 1.00 0.00 C ATOM 193 CD2 LEU A 22 -5.514 -19.581 0.113 1.00 0.00 C ATOM 194 OXT LEU A 22 -4.127 -15.956 2.077 1.00 0.00 O ATOM 0 H LEU A 22 -4.606 -14.717 0.453 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.000 -15.562 1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.366 -17.791 0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.238 -16.810 -0.927 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.256 -18.657 -1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.742 -18.501 -1.601 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.516 -16.922 -1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.874 -17.335 -0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.858 -20.280 -0.406 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.058 -19.289 1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.474 -20.060 0.305 1.00 0.00 H new TER 195 LEU A 22