USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 52:sc= 0.799 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -2.8! C(o=-2.8!,f=-3!) USER MOD Single : A 9 GLN : amide:sc= -1.16 K(o=-1.2,f=-3.6!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.049 X(o=-0.049,f=-0.19) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl 142:sc= -0.689 (180deg=-2.86!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -10.503 11.476 2.215 1.00 0.00 N ATOM 2 CA THR A 1 -9.175 11.227 1.610 1.00 0.00 C ATOM 3 C THR A 1 -8.959 12.159 0.328 1.00 0.00 C ATOM 4 O THR A 1 -9.417 11.777 -0.799 1.00 0.00 O ATOM 5 CB THR A 1 -9.027 9.712 1.090 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.074 9.359 0.194 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.027 8.604 2.175 1.00 0.00 C ATOM 0 H1 THR A 1 -10.626 10.863 3.046 1.00 0.00 H new ATOM 0 H2 THR A 1 -10.570 12.472 2.507 1.00 0.00 H new ATOM 0 H3 THR A 1 -11.246 11.268 1.518 1.00 0.00 H new ATOM 0 HA THR A 1 -8.444 11.435 2.391 1.00 0.00 H new ATOM 0 HB THR A 1 -8.043 9.737 0.623 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.141 10.034 -0.513 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.921 7.629 1.699 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.195 8.766 2.860 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.965 8.638 2.729 1.00 0.00 H new ATOM 8 N ARG A 2 -8.263 13.272 0.501 1.00 0.00 N ATOM 9 CA ARG A 2 -7.476 14.193 -0.366 1.00 0.00 C ATOM 10 C ARG A 2 -5.980 13.632 -0.469 1.00 0.00 C ATOM 11 O ARG A 2 -5.564 12.898 0.500 1.00 0.00 O ATOM 12 CB ARG A 2 -7.481 15.769 -0.069 1.00 0.00 C ATOM 13 CG ARG A 2 -8.790 16.573 0.239 1.00 0.00 C ATOM 14 CD ARG A 2 -9.918 16.335 -0.798 1.00 0.00 C ATOM 15 NE ARG A 2 -11.185 17.076 -0.495 1.00 0.00 N ATOM 16 CZ ARG A 2 -11.546 18.295 -0.885 1.00 0.00 C ATOM 17 NH1 ARG A 2 -10.777 19.126 -1.532 1.00 0.00 N ATOM 18 NH2 ARG A 2 -12.742 18.689 -0.595 1.00 0.00 N ATOM 0 H ARG A 2 -8.221 13.638 1.452 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.018 14.174 -1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.814 15.927 0.779 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.019 16.248 -0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.153 16.297 1.229 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.555 17.637 0.271 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.561 16.633 -1.784 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.135 15.268 -0.846 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.860 16.580 0.087 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.824 18.856 -1.774 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.129 20.046 -1.797 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -13.373 18.071 -0.084 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -13.056 19.618 -0.877 1.00 0.00 H new ATOM 19 N TYR A 3 -5.235 13.930 -1.521 1.00 0.00 N ATOM 20 CA TYR A 3 -3.807 13.741 -1.899 1.00 0.00 C ATOM 21 C TYR A 3 -2.965 15.102 -1.943 1.00 0.00 C ATOM 22 O TYR A 3 -3.083 15.866 -2.957 1.00 0.00 O ATOM 23 CB TYR A 3 -3.818 13.146 -3.338 1.00 0.00 C ATOM 24 CG TYR A 3 -4.873 12.079 -3.649 1.00 0.00 C ATOM 25 CD1 TYR A 3 -4.618 10.739 -3.340 1.00 0.00 C ATOM 26 CD2 TYR A 3 -6.132 12.449 -4.132 1.00 0.00 C ATOM 27 CE1 TYR A 3 -5.610 9.779 -3.518 1.00 0.00 C ATOM 28 CE2 TYR A 3 -7.121 11.485 -4.313 1.00 0.00 C ATOM 29 CZ TYR A 3 -6.872 10.159 -3.967 1.00 0.00 C ATOM 30 OH TYR A 3 -7.872 9.233 -4.064 1.00 0.00 O ATOM 0 H TYR A 3 -5.701 14.407 -2.293 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.335 13.103 -1.151 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.951 13.968 -4.042 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.836 12.716 -3.533 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.649 10.448 -2.962 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.338 13.483 -4.365 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.401 8.740 -3.308 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.081 11.766 -4.721 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.688 9.666 -4.392 1.00 0.00 H new ATOM 31 N LEU A 4 -2.166 15.356 -0.919 1.00 0.00 N ATOM 32 CA LEU A 4 -0.971 16.210 -0.674 1.00 0.00 C ATOM 33 C LEU A 4 0.105 15.866 -1.807 1.00 0.00 C ATOM 34 O LEU A 4 -0.336 15.464 -2.938 1.00 0.00 O ATOM 35 CB LEU A 4 -0.406 16.184 0.840 1.00 0.00 C ATOM 36 CG LEU A 4 0.160 14.927 1.633 1.00 0.00 C ATOM 37 CD1 LEU A 4 1.353 15.241 2.564 1.00 0.00 C ATOM 38 CD2 LEU A 4 -0.911 14.190 2.457 1.00 0.00 C ATOM 0 H LEU A 4 -2.377 14.869 -0.048 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.257 17.258 -0.758 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.395 16.923 0.862 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.216 16.573 1.457 1.00 0.00 H new ATOM 0 HG LEU A 4 0.512 14.280 0.830 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.674 14.327 3.064 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.178 15.642 1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.049 15.975 3.310 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.456 13.344 2.972 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.340 14.873 3.190 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.697 13.830 1.793 1.00 0.00 H new ATOM 39 N ARG A 5 1.391 15.903 -1.496 1.00 0.00 N ATOM 40 CA ARG A 5 2.654 15.406 -2.112 1.00 0.00 C ATOM 41 C ARG A 5 2.684 13.808 -2.085 1.00 0.00 C ATOM 42 O ARG A 5 2.872 13.190 -3.186 1.00 0.00 O ATOM 43 CB ARG A 5 4.047 16.029 -1.617 1.00 0.00 C ATOM 44 CG ARG A 5 5.400 15.756 -2.364 1.00 0.00 C ATOM 45 CD ARG A 5 5.342 16.136 -3.866 1.00 0.00 C ATOM 46 NE ARG A 5 6.668 16.383 -4.516 1.00 0.00 N ATOM 47 CZ ARG A 5 7.269 15.682 -5.473 1.00 0.00 C ATOM 48 NH1 ARG A 5 6.819 14.559 -5.961 1.00 0.00 N ATOM 49 NH2 ARG A 5 8.373 16.146 -5.955 1.00 0.00 N ATOM 0 H ARG A 5 1.637 16.378 -0.628 1.00 0.00 H new ATOM 0 HA ARG A 5 2.599 15.789 -3.131 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.915 17.111 -1.594 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.187 15.703 -0.586 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.197 16.321 -1.881 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.655 14.701 -2.270 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.834 15.337 -4.406 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.731 17.032 -3.974 1.00 0.00 H new ATOM 0 HE ARG A 5 7.179 17.199 -4.179 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.949 14.162 -5.608 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.338 14.078 -6.696 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.756 17.023 -5.601 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.863 15.636 -6.690 1.00 0.00 H new ATOM 50 N ILE A 6 2.636 13.206 -0.907 1.00 0.00 N ATOM 51 CA ILE A 6 2.933 11.852 -0.363 1.00 0.00 C ATOM 52 C ILE A 6 1.742 11.488 0.640 1.00 0.00 C ATOM 53 O ILE A 6 1.602 12.210 1.685 1.00 0.00 O ATOM 54 CB ILE A 6 4.254 11.402 0.435 1.00 0.00 C ATOM 55 CG1 ILE A 6 4.432 12.049 1.866 1.00 0.00 C ATOM 56 CG2 ILE A 6 5.597 11.635 -0.330 1.00 0.00 C ATOM 57 CD1 ILE A 6 5.808 12.011 2.569 1.00 0.00 C ATOM 0 H ILE A 6 2.316 13.778 -0.126 1.00 0.00 H new ATOM 0 HA ILE A 6 3.087 11.347 -1.317 1.00 0.00 H new ATOM 0 HB ILE A 6 4.063 10.334 0.537 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.138 13.096 1.787 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.716 11.566 2.531 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.430 11.301 0.288 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.587 11.070 -1.262 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.711 12.696 -0.550 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.735 12.503 3.539 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.116 10.975 2.710 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.545 12.528 1.955 1.00 0.00 H new ATOM 58 N HIS A 7 0.886 10.543 0.286 1.00 0.00 N ATOM 59 CA HIS A 7 -0.351 9.925 0.842 1.00 0.00 C ATOM 60 C HIS A 7 -0.185 8.480 1.469 1.00 0.00 C ATOM 61 O HIS A 7 -0.792 7.439 1.088 1.00 0.00 O ATOM 62 CB HIS A 7 -1.487 10.002 -0.309 1.00 0.00 C ATOM 63 CG HIS A 7 -0.967 10.609 -1.617 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.562 12.002 -1.385 1.00 0.00 N ATOM 65 CD2 HIS A 7 -0.685 10.294 -2.933 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.049 12.318 -2.586 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.085 11.380 -3.566 1.00 0.00 N ATOM 0 H HIS A 7 1.078 10.078 -0.601 1.00 0.00 H new ATOM 0 HA HIS A 7 -0.648 10.499 1.720 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.868 9.000 -0.505 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.326 10.596 0.054 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.899 9.345 -3.402 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.380 13.292 -2.767 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.246 11.452 -4.528 1.00 0.00 H new ATOM 68 N PRO A 8 0.718 8.625 2.475 1.00 0.00 N ATOM 69 CA PRO A 8 1.019 7.319 3.268 1.00 0.00 C ATOM 70 C PRO A 8 -0.034 6.290 3.889 1.00 0.00 C ATOM 71 O PRO A 8 0.294 5.062 3.987 1.00 0.00 O ATOM 72 CB PRO A 8 2.082 7.833 4.314 1.00 0.00 C ATOM 73 CG PRO A 8 2.095 9.396 4.483 1.00 0.00 C ATOM 74 CD PRO A 8 1.519 9.760 3.079 1.00 0.00 C ATOM 0 HA PRO A 8 1.271 6.585 2.503 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.879 7.373 5.281 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.073 7.501 4.005 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.468 9.742 5.305 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.093 9.799 4.653 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.886 10.643 3.166 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.338 10.021 2.409 1.00 0.00 H new ATOM 75 N GLN A 9 -1.247 6.758 4.160 1.00 0.00 N ATOM 76 CA GLN A 9 -2.544 6.157 4.580 1.00 0.00 C ATOM 77 C GLN A 9 -3.334 5.295 3.491 1.00 0.00 C ATOM 78 O GLN A 9 -4.085 4.349 3.915 1.00 0.00 O ATOM 79 CB GLN A 9 -3.596 7.283 4.959 1.00 0.00 C ATOM 80 CG GLN A 9 -4.939 6.848 5.689 1.00 0.00 C ATOM 81 CD GLN A 9 -6.105 6.241 4.891 1.00 0.00 C ATOM 82 OE1 GLN A 9 -6.046 6.186 3.653 1.00 0.00 O ATOM 83 NE2 GLN A 9 -7.183 5.768 5.470 1.00 0.00 N ATOM 0 H GLN A 9 -1.381 7.766 4.077 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.221 5.511 5.396 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.091 8.008 5.597 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.870 7.803 4.041 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.666 6.126 6.458 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.325 7.729 6.202 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.270 5.795 6.486 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.934 5.373 4.904 1.00 0.00 H new ATOM 84 N SER A 10 -3.274 5.675 2.220 1.00 0.00 N ATOM 85 CA SER A 10 -3.878 5.186 0.948 1.00 0.00 C ATOM 86 C SER A 10 -3.229 3.832 0.407 1.00 0.00 C ATOM 87 O SER A 10 -4.002 2.966 -0.126 1.00 0.00 O ATOM 88 CB SER A 10 -3.943 6.183 -0.275 1.00 0.00 C ATOM 89 OG SER A 10 -5.046 6.019 -1.206 1.00 0.00 O ATOM 0 H SER A 10 -2.694 6.486 2.004 1.00 0.00 H new ATOM 0 HA SER A 10 -4.901 5.039 1.293 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.981 7.199 0.119 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.012 6.093 -0.835 1.00 0.00 H new ATOM 0 HG SER A 10 -4.978 6.692 -1.915 1.00 0.00 H new ATOM 90 N TRP A 11 -1.911 3.714 0.440 1.00 0.00 N ATOM 91 CA TRP A 11 -0.940 2.617 0.166 1.00 0.00 C ATOM 92 C TRP A 11 -1.203 1.485 1.260 1.00 0.00 C ATOM 93 O TRP A 11 -0.955 0.275 0.923 1.00 0.00 O ATOM 94 CB TRP A 11 0.535 3.051 0.489 1.00 0.00 C ATOM 95 CG TRP A 11 1.519 4.334 0.499 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.293 5.468 -0.330 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.661 4.605 1.242 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.309 6.424 -0.209 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.126 5.875 0.800 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.339 3.931 2.304 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.262 6.501 1.389 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.473 4.576 2.882 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.910 5.826 2.419 1.00 0.00 C ATOM 0 H TRP A 11 -1.380 4.542 0.712 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.059 2.323 -0.877 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.635 2.703 1.517 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.098 2.360 -0.138 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.436 5.579 -0.978 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.428 7.298 -0.722 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.005 2.967 2.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.608 7.466 1.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.004 4.094 3.690 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.777 6.279 2.877 1.00 0.00 H new ATOM 104 N VAL A 12 -1.528 1.851 2.491 1.00 0.00 N ATOM 105 CA VAL A 12 -1.582 1.162 3.817 1.00 0.00 C ATOM 106 C VAL A 12 -2.650 -0.002 3.546 1.00 0.00 C ATOM 107 O VAL A 12 -2.399 -1.171 3.989 1.00 0.00 O ATOM 108 CB VAL A 12 -2.173 1.871 5.116 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.375 1.145 5.806 1.00 0.00 C ATOM 110 CG2 VAL A 12 -1.202 2.118 6.306 1.00 0.00 C ATOM 0 H VAL A 12 -1.817 2.820 2.626 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.538 0.975 4.068 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.455 2.805 4.630 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.694 1.717 6.677 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.203 1.064 5.102 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.066 0.148 6.120 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.740 2.606 7.119 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.804 1.165 6.655 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.381 2.756 5.979 1.00 0.00 H new ATOM 111 N HIS A 13 -3.792 0.354 2.980 1.00 0.00 N ATOM 112 CA HIS A 13 -5.038 -0.333 2.545 1.00 0.00 C ATOM 113 C HIS A 13 -4.863 -1.401 1.370 1.00 0.00 C ATOM 114 O HIS A 13 -5.449 -2.527 1.489 1.00 0.00 O ATOM 115 CB HIS A 13 -6.149 0.796 2.174 1.00 0.00 C ATOM 116 CG HIS A 13 -7.437 0.102 1.696 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.855 -0.874 2.713 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.282 -0.016 0.610 1.00 0.00 C ATOM 119 CE1 HIS A 13 -8.872 -1.478 2.074 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.207 -1.031 0.837 1.00 0.00 N ATOM 0 H HIS A 13 -3.900 1.345 2.764 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.369 -0.943 3.386 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.358 1.417 3.045 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.767 1.457 1.396 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.232 0.589 -0.283 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.408 -2.296 2.532 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.954 -1.359 0.224 1.00 0.00 H new ATOM 121 N GLN A 14 -4.221 -1.011 0.280 1.00 0.00 N ATOM 122 CA GLN A 14 -3.606 -1.695 -0.892 1.00 0.00 C ATOM 123 C GLN A 14 -2.407 -2.709 -0.588 1.00 0.00 C ATOM 124 O GLN A 14 -2.041 -3.515 -1.504 1.00 0.00 O ATOM 125 CB GLN A 14 -2.938 -0.622 -1.847 1.00 0.00 C ATOM 126 CG GLN A 14 -2.489 -1.018 -3.312 1.00 0.00 C ATOM 127 CD GLN A 14 -3.437 -0.823 -4.507 1.00 0.00 C ATOM 128 OE1 GLN A 14 -3.185 0.045 -5.358 1.00 0.00 O ATOM 129 NE2 GLN A 14 -4.523 -1.539 -4.672 1.00 0.00 N ATOM 0 H GLN A 14 -4.085 -0.007 0.161 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.447 -2.252 -1.306 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.639 0.207 -1.939 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.056 -0.239 -1.333 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.580 -0.458 -3.530 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.216 -2.073 -3.289 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.765 -2.262 -3.995 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.126 -1.373 -5.478 1.00 0.00 H new ATOM 130 N ILE A 15 -1.776 -2.573 0.571 1.00 0.00 N ATOM 131 CA ILE A 15 -0.648 -3.252 1.269 1.00 0.00 C ATOM 132 C ILE A 15 -1.226 -4.557 1.989 1.00 0.00 C ATOM 133 O ILE A 15 -0.604 -5.662 1.805 1.00 0.00 O ATOM 134 CB ILE A 15 0.329 -2.593 2.364 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.465 -1.658 1.785 1.00 0.00 C ATOM 136 CG2 ILE A 15 1.024 -3.606 3.332 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.943 -1.937 2.146 1.00 0.00 C ATOM 0 H ILE A 15 -2.107 -1.826 1.182 1.00 0.00 H new ATOM 0 HA ILE A 15 0.017 -3.316 0.407 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.390 -1.990 2.918 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.385 -1.682 0.698 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.240 -0.639 2.099 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.660 -3.063 4.031 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.265 -4.159 3.886 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.631 -4.303 2.754 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.582 -1.198 1.662 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.072 -1.875 3.227 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.219 -2.935 1.804 1.00 0.00 H new ATOM 138 N ALA A 16 -2.306 -4.453 2.748 1.00 0.00 N ATOM 139 CA ALA A 16 -3.248 -5.403 3.401 1.00 0.00 C ATOM 140 C ALA A 16 -4.147 -6.279 2.410 1.00 0.00 C ATOM 141 O ALA A 16 -4.388 -7.492 2.721 1.00 0.00 O ATOM 142 CB ALA A 16 -4.287 -4.493 4.150 1.00 0.00 C ATOM 0 H ALA A 16 -2.616 -3.508 2.974 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.644 -6.088 3.996 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.019 -5.120 4.659 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.768 -3.874 4.882 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.796 -3.853 3.429 1.00 0.00 H new ATOM 143 N LEU A 17 -4.697 -5.659 1.375 1.00 0.00 N ATOM 144 CA LEU A 17 -5.643 -6.014 0.275 1.00 0.00 C ATOM 145 C LEU A 17 -4.914 -7.077 -0.667 1.00 0.00 C ATOM 146 O LEU A 17 -5.555 -8.135 -0.985 1.00 0.00 O ATOM 147 CB LEU A 17 -6.310 -4.764 -0.507 1.00 0.00 C ATOM 148 CG LEU A 17 -6.715 -4.645 -2.040 1.00 0.00 C ATOM 149 CD1 LEU A 17 -6.337 -5.878 -2.876 1.00 0.00 C ATOM 150 CD2 LEU A 17 -8.210 -4.336 -2.283 1.00 0.00 C ATOM 0 H LEU A 17 -4.441 -4.680 1.249 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.532 -6.465 0.717 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.227 -4.548 0.042 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.630 -3.930 -0.332 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.126 -3.790 -2.372 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.644 -5.724 -3.910 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.258 -6.028 -2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.840 -6.758 -2.475 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.399 -4.272 -3.355 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.820 -5.131 -1.854 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.467 -3.387 -1.812 1.00 0.00 H new ATOM 151 N ARG A 18 -3.654 -6.846 -1.009 1.00 0.00 N ATOM 152 CA ARG A 18 -2.577 -7.648 -1.664 1.00 0.00 C ATOM 153 C ARG A 18 -2.085 -8.850 -0.725 1.00 0.00 C ATOM 154 O ARG A 18 -1.706 -9.929 -1.298 1.00 0.00 O ATOM 155 CB ARG A 18 -1.328 -6.873 -2.308 1.00 0.00 C ATOM 156 CG ARG A 18 -0.272 -7.621 -3.194 1.00 0.00 C ATOM 157 CD ARG A 18 0.878 -6.705 -3.685 1.00 0.00 C ATOM 158 NE ARG A 18 1.738 -7.326 -4.743 1.00 0.00 N ATOM 159 CZ ARG A 18 2.393 -8.483 -4.702 1.00 0.00 C ATOM 160 NH1 ARG A 18 2.485 -9.247 -3.649 1.00 0.00 N ATOM 161 NH2 ARG A 18 2.988 -8.876 -5.779 1.00 0.00 N ATOM 0 H ARG A 18 -3.278 -5.921 -0.800 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.093 -8.030 -2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.735 -6.064 -2.914 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.782 -6.411 -1.485 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.150 -8.448 -2.623 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.775 -8.055 -4.058 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.452 -5.780 -4.073 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.503 -6.435 -2.834 1.00 0.00 H new ATOM 0 HE ARG A 18 1.834 -6.792 -5.607 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.035 -8.969 -2.777 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.007 -10.122 -3.698 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.946 -8.304 -6.623 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.500 -9.758 -5.786 1.00 0.00 H new ATOM 162 N MET A 19 -2.131 -8.696 0.588 1.00 0.00 N ATOM 163 CA MET A 19 -1.826 -9.548 1.771 1.00 0.00 C ATOM 164 C MET A 19 -2.964 -10.650 1.969 1.00 0.00 C ATOM 165 O MET A 19 -2.607 -11.830 2.301 1.00 0.00 O ATOM 166 CB MET A 19 -1.488 -8.607 2.999 1.00 0.00 C ATOM 167 CG MET A 19 -0.031 -8.334 3.492 1.00 0.00 C ATOM 168 SD MET A 19 0.837 -9.736 4.219 1.00 0.00 S ATOM 169 CE MET A 19 1.350 -10.682 2.780 1.00 0.00 C ATOM 0 H MET A 19 -2.446 -7.789 0.932 1.00 0.00 H new ATOM 0 HA MET A 19 -0.930 -10.154 1.637 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.924 -7.634 2.771 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.033 -9.008 3.854 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.554 -7.969 2.648 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.063 -7.531 4.229 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.343 -11.097 2.952 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.643 -11.493 2.607 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.376 -10.031 1.906 1.00 0.00 H new ATOM 170 N GLU A 20 -4.228 -10.278 1.835 1.00 0.00 N ATOM 171 CA GLU A 20 -5.552 -10.896 2.130 1.00 0.00 C ATOM 172 C GLU A 20 -5.887 -12.279 1.403 1.00 0.00 C ATOM 173 O GLU A 20 -6.932 -12.913 1.776 1.00 0.00 O ATOM 174 CB GLU A 20 -6.671 -9.772 1.917 1.00 0.00 C ATOM 175 CG GLU A 20 -8.100 -10.078 2.509 1.00 0.00 C ATOM 176 CD GLU A 20 -9.253 -9.101 2.191 1.00 0.00 C ATOM 177 OE1 GLU A 20 -9.102 -7.933 1.852 1.00 0.00 O ATOM 178 OE2 GLU A 20 -10.487 -9.690 2.330 1.00 0.00 O ATOM 0 H GLU A 20 -4.396 -9.353 1.439 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.525 -11.228 3.168 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.310 -8.844 2.360 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.776 -9.595 0.847 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.398 -11.067 2.162 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.004 -10.136 3.593 1.00 0.00 H new ATOM 179 N VAL A 21 -5.142 -12.642 0.371 1.00 0.00 N ATOM 180 CA VAL A 21 -5.268 -13.633 -0.735 1.00 0.00 C ATOM 181 C VAL A 21 -3.797 -14.248 -0.829 1.00 0.00 C ATOM 182 O VAL A 21 -2.932 -13.633 -1.537 1.00 0.00 O ATOM 183 CB VAL A 21 -5.562 -13.178 -2.234 1.00 0.00 C ATOM 184 CG1 VAL A 21 -5.525 -14.315 -3.309 1.00 0.00 C ATOM 185 CG2 VAL A 21 -6.922 -12.484 -2.525 1.00 0.00 C ATOM 0 H VAL A 21 -4.252 -12.158 0.255 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.137 -14.232 -0.463 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.733 -12.475 -2.317 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.739 -13.894 -4.291 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.537 -14.775 -3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.274 -15.069 -3.067 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.982 -12.231 -3.584 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.738 -13.159 -2.266 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.001 -11.574 -1.930 1.00 0.00 H new ATOM 186 N LEU A 22 -3.515 -15.299 -0.074 1.00 0.00 N ATOM 187 CA LEU A 22 -2.278 -16.037 0.306 1.00 0.00 C ATOM 188 C LEU A 22 -1.422 -16.286 -0.921 1.00 0.00 C ATOM 189 O LEU A 22 -0.171 -16.301 -0.832 1.00 0.00 O ATOM 190 CB LEU A 22 -2.642 -17.342 1.097 1.00 0.00 C ATOM 191 CG LEU A 22 -3.813 -18.297 0.682 1.00 0.00 C ATOM 192 CD1 LEU A 22 -3.484 -19.764 1.016 1.00 0.00 C ATOM 193 CD2 LEU A 22 -5.177 -17.916 1.294 1.00 0.00 C ATOM 194 OXT LEU A 22 -1.996 -16.477 -2.038 1.00 0.00 O ATOM 0 H LEU A 22 -4.302 -15.756 0.386 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.676 -15.431 0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.739 -17.952 1.118 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.843 -17.035 2.123 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.907 -18.179 -0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.316 -20.401 0.716 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.584 -20.066 0.480 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.319 -19.865 2.089 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.936 -18.623 0.960 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.108 -17.944 2.381 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.452 -16.911 0.973 1.00 0.00 H new TER 195 LEU A 22