USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 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 22:sc= 0.662 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= 0.186 K(o=0.19,f=-1.3!) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0107 X(o=-0.011,f=-0.1) USER MOD Single : A 14 GLN : amide:sc= -0.0286 X(o=-0.029,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -10.220 9.127 2.917 1.00 0.00 N ATOM 2 CA THR A 1 -8.769 9.031 3.219 1.00 0.00 C ATOM 3 C THR A 1 -7.961 10.132 2.393 1.00 0.00 C ATOM 4 O THR A 1 -8.077 10.130 1.121 1.00 0.00 O ATOM 5 CB THR A 1 -8.175 7.601 2.784 1.00 0.00 C ATOM 6 OG1 THR A 1 -8.282 7.402 1.378 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.840 6.354 3.423 1.00 0.00 C ATOM 0 H1 THR A 1 -10.736 8.406 3.460 1.00 0.00 H new ATOM 0 H2 THR A 1 -10.567 10.072 3.179 1.00 0.00 H new ATOM 0 H3 THR A 1 -10.374 8.971 1.900 1.00 0.00 H new ATOM 0 HA THR A 1 -8.659 9.177 4.294 1.00 0.00 H new ATOM 0 HB THR A 1 -7.148 7.665 3.143 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.355 8.270 0.929 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.353 5.452 3.052 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.737 6.402 4.507 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.897 6.330 3.159 1.00 0.00 H new ATOM 8 N ARG A 2 -7.322 11.069 3.070 1.00 0.00 N ATOM 9 CA ARG A 2 -6.869 12.463 2.801 1.00 0.00 C ATOM 10 C ARG A 2 -5.481 12.416 2.017 1.00 0.00 C ATOM 11 O ARG A 2 -4.707 11.424 2.260 1.00 0.00 O ATOM 12 CB ARG A 2 -6.819 13.492 4.029 1.00 0.00 C ATOM 13 CG ARG A 2 -6.460 15.019 4.004 1.00 0.00 C ATOM 14 CD ARG A 2 -5.325 15.386 3.020 1.00 0.00 C ATOM 15 NE ARG A 2 -4.482 16.563 3.406 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.860 17.731 3.915 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.100 18.102 4.073 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.935 18.557 4.277 1.00 0.00 N ATOM 0 H ARG A 2 -7.045 10.834 4.023 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.666 12.894 2.194 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.810 13.442 4.480 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.122 13.049 4.741 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.352 15.587 3.740 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.170 15.329 5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.674 14.519 2.906 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.767 15.584 2.043 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.479 16.452 3.258 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.858 17.478 3.798 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.312 19.017 4.472 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.953 18.303 4.168 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.186 19.463 4.672 1.00 0.00 H new ATOM 19 N TYR A 3 -5.235 13.309 1.070 1.00 0.00 N ATOM 20 CA TYR A 3 -4.181 13.513 0.041 1.00 0.00 C ATOM 21 C TYR A 3 -3.260 14.799 0.299 1.00 0.00 C ATOM 22 O TYR A 3 -3.645 15.929 -0.148 1.00 0.00 O ATOM 23 CB TYR A 3 -4.946 13.755 -1.293 1.00 0.00 C ATOM 24 CG TYR A 3 -6.084 12.784 -1.621 1.00 0.00 C ATOM 25 CD1 TYR A 3 -7.367 13.017 -1.116 1.00 0.00 C ATOM 26 CD2 TYR A 3 -5.824 11.603 -2.326 1.00 0.00 C ATOM 27 CE1 TYR A 3 -8.382 12.087 -1.324 1.00 0.00 C ATOM 28 CE2 TYR A 3 -6.841 10.673 -2.529 1.00 0.00 C ATOM 29 CZ TYR A 3 -8.103 10.893 -1.984 1.00 0.00 C ATOM 30 OH TYR A 3 -9.070 9.933 -2.100 1.00 0.00 O ATOM 0 H TYR A 3 -5.906 14.072 0.978 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.520 12.646 0.045 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.356 14.765 -1.271 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.225 13.722 -2.109 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.571 13.922 -0.563 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.834 11.413 -2.713 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.383 12.291 -0.974 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -6.651 9.782 -3.109 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.710 9.164 -2.589 1.00 0.00 H new ATOM 31 N LEU A 4 -2.079 14.588 0.860 1.00 0.00 N ATOM 32 CA LEU A 4 -0.779 15.305 0.946 1.00 0.00 C ATOM 33 C LEU A 4 -0.151 15.354 -0.521 1.00 0.00 C ATOM 34 O LEU A 4 -0.827 14.861 -1.484 1.00 0.00 O ATOM 35 CB LEU A 4 0.233 14.765 2.087 1.00 0.00 C ATOM 36 CG LEU A 4 0.090 14.999 3.656 1.00 0.00 C ATOM 37 CD1 LEU A 4 -0.798 13.954 4.351 1.00 0.00 C ATOM 38 CD2 LEU A 4 1.433 15.077 4.415 1.00 0.00 C ATOM 0 H LEU A 4 -1.979 13.719 1.384 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.966 16.320 1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.276 13.684 1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.214 15.158 1.820 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.390 15.976 3.708 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.852 14.174 5.417 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.800 13.986 3.923 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.373 12.961 4.206 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.242 15.238 5.476 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.981 14.144 4.282 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.025 15.904 4.023 1.00 0.00 H new ATOM 39 N ARG A 5 1.077 15.832 -0.653 1.00 0.00 N ATOM 40 CA ARG A 5 2.170 15.711 -1.657 1.00 0.00 C ATOM 41 C ARG A 5 2.511 14.165 -1.892 1.00 0.00 C ATOM 42 O ARG A 5 2.805 13.775 -3.070 1.00 0.00 O ATOM 43 CB ARG A 5 3.504 16.580 -1.457 1.00 0.00 C ATOM 44 CG ARG A 5 4.871 16.151 -2.091 1.00 0.00 C ATOM 45 CD ARG A 5 4.848 16.027 -3.635 1.00 0.00 C ATOM 46 NE ARG A 5 3.643 16.610 -4.304 1.00 0.00 N ATOM 47 CZ ARG A 5 3.457 16.868 -5.595 1.00 0.00 C ATOM 48 NH1 ARG A 5 4.288 16.540 -6.545 1.00 0.00 N ATOM 49 NH2 ARG A 5 2.373 17.483 -5.937 1.00 0.00 N ATOM 0 H ARG A 5 1.410 16.443 0.092 1.00 0.00 H new ATOM 0 HA ARG A 5 1.747 16.179 -2.546 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.286 17.582 -1.826 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.667 16.664 -0.383 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.633 16.877 -1.808 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.170 15.193 -1.666 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.737 16.514 -4.036 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.916 14.972 -3.900 1.00 0.00 H new ATOM 0 HE ARG A 5 2.862 16.839 -3.689 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.153 16.049 -6.319 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.073 16.774 -7.514 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.694 17.754 -5.226 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.196 17.698 -6.918 1.00 0.00 H new ATOM 50 N ILE A 6 2.569 13.380 -0.828 1.00 0.00 N ATOM 51 CA ILE A 6 2.937 11.975 -0.498 1.00 0.00 C ATOM 52 C ILE A 6 1.784 11.427 0.464 1.00 0.00 C ATOM 53 O ILE A 6 1.673 11.983 1.616 1.00 0.00 O ATOM 54 CB ILE A 6 4.289 11.479 0.213 1.00 0.00 C ATOM 55 CG1 ILE A 6 4.456 11.934 1.718 1.00 0.00 C ATOM 56 CG2 ILE A 6 5.613 11.873 -0.518 1.00 0.00 C ATOM 57 CD1 ILE A 6 5.852 11.943 2.382 1.00 0.00 C ATOM 0 H ILE A 6 2.290 13.817 0.050 1.00 0.00 H new ATOM 0 HA ILE A 6 3.093 11.615 -1.515 1.00 0.00 H new ATOM 0 HB ILE A 6 4.148 10.399 0.160 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.056 12.945 1.795 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.816 11.291 2.322 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.466 11.491 0.043 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.617 11.445 -1.520 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.681 12.959 -0.587 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.762 12.284 3.413 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.268 10.936 2.368 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.512 12.615 1.833 1.00 0.00 H new ATOM 58 N HIS A 7 0.921 10.534 0.007 1.00 0.00 N ATOM 59 CA HIS A 7 -0.279 9.837 0.547 1.00 0.00 C ATOM 60 C HIS A 7 -0.079 8.326 0.980 1.00 0.00 C ATOM 61 O HIS A 7 -0.662 7.328 0.468 1.00 0.00 O ATOM 62 CB HIS A 7 -1.488 10.050 -0.508 1.00 0.00 C ATOM 63 CG HIS A 7 -1.000 10.574 -1.862 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.303 9.499 -2.582 1.00 0.00 N ATOM 65 CD2 HIS A 7 -1.060 11.679 -2.690 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.013 10.120 -3.738 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.426 11.404 -3.898 1.00 0.00 N ATOM 0 H HIS A 7 1.066 10.206 -0.948 1.00 0.00 H new ATOM 0 HA HIS A 7 -0.519 10.295 1.506 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.009 9.104 -0.655 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.211 10.750 -0.090 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.530 12.618 -2.437 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.534 9.612 -4.519 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -0.302 12.016 -4.705 1.00 0.00 H new ATOM 68 N PRO A 8 0.819 8.361 2.004 1.00 0.00 N ATOM 69 CA PRO A 8 1.064 6.989 2.696 1.00 0.00 C ATOM 70 C PRO A 8 -0.042 5.993 3.284 1.00 0.00 C ATOM 71 O PRO A 8 0.144 4.736 3.186 1.00 0.00 O ATOM 72 CB PRO A 8 2.190 7.363 3.733 1.00 0.00 C ATOM 73 CG PRO A 8 2.347 8.905 3.989 1.00 0.00 C ATOM 74 CD PRO A 8 1.656 9.417 2.692 1.00 0.00 C ATOM 0 HA PRO A 8 1.252 6.291 1.880 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.973 6.870 4.680 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.141 6.967 3.377 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.845 9.238 4.897 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.388 9.218 4.067 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.023 10.269 2.938 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.418 9.775 2.000 1.00 0.00 H new ATOM 75 N GLN A 9 -1.166 6.556 3.741 1.00 0.00 N ATOM 76 CA GLN A 9 -2.503 6.027 4.135 1.00 0.00 C ATOM 77 C GLN A 9 -3.324 5.238 3.008 1.00 0.00 C ATOM 78 O GLN A 9 -4.067 4.269 3.387 1.00 0.00 O ATOM 79 CB GLN A 9 -3.514 7.182 4.533 1.00 0.00 C ATOM 80 CG GLN A 9 -4.678 6.823 5.572 1.00 0.00 C ATOM 81 CD GLN A 9 -4.435 6.946 7.084 1.00 0.00 C ATOM 82 OE1 GLN A 9 -3.369 7.440 7.497 1.00 0.00 O ATOM 83 NE2 GLN A 9 -5.303 6.551 7.982 1.00 0.00 N ATOM 0 H GLN A 9 -1.168 7.568 3.868 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.216 5.358 4.947 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.935 8.007 4.949 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.981 7.549 3.619 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.532 7.456 5.330 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.978 5.794 5.377 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.189 6.141 7.689 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.092 6.654 8.975 1.00 0.00 H new ATOM 84 N SER A 10 -3.293 5.702 1.767 1.00 0.00 N ATOM 85 CA SER A 10 -3.898 5.279 0.471 1.00 0.00 C ATOM 86 C SER A 10 -3.216 3.981 -0.160 1.00 0.00 C ATOM 87 O SER A 10 -3.955 3.184 -0.833 1.00 0.00 O ATOM 88 CB SER A 10 -4.001 6.349 -0.687 1.00 0.00 C ATOM 89 OG SER A 10 -5.029 6.155 -1.696 1.00 0.00 O ATOM 0 H SER A 10 -2.742 6.544 1.599 1.00 0.00 H new ATOM 0 HA SER A 10 -4.914 5.084 0.814 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.161 7.325 -0.229 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.037 6.389 -1.194 1.00 0.00 H new ATOM 0 HG SER A 10 -4.987 6.883 -2.350 1.00 0.00 H new ATOM 90 N TRP A 11 -1.903 3.853 -0.063 1.00 0.00 N ATOM 91 CA TRP A 11 -0.930 2.761 -0.358 1.00 0.00 C ATOM 92 C TRP A 11 -1.176 1.630 0.740 1.00 0.00 C ATOM 93 O TRP A 11 -0.967 0.417 0.399 1.00 0.00 O ATOM 94 CB TRP A 11 0.550 3.200 -0.065 1.00 0.00 C ATOM 95 CG TRP A 11 1.529 4.485 -0.089 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.238 5.651 -0.851 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.719 4.735 0.583 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.246 6.618 -0.745 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.143 6.028 0.168 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.476 4.018 1.559 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.371 6.588 0.619 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.679 4.618 2.035 1.00 0.00 C ATOM 103 CH2 TRP A 11 5.125 5.847 1.525 1.00 0.00 C ATOM 0 H TRP A 11 -1.382 4.656 0.290 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.062 2.467 -1.399 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.668 2.865 0.966 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.104 2.502 -0.693 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.343 5.776 -1.443 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.314 7.522 -1.212 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.149 3.055 1.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.706 7.554 0.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.256 4.119 2.800 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.083 6.230 1.845 1.00 0.00 H new ATOM 104 N VAL A 12 -1.447 2.008 1.983 1.00 0.00 N ATOM 105 CA VAL A 12 -1.428 1.336 3.317 1.00 0.00 C ATOM 106 C VAL A 12 -2.497 0.160 3.121 1.00 0.00 C ATOM 107 O VAL A 12 -2.238 -0.984 3.619 1.00 0.00 O ATOM 108 CB VAL A 12 -1.959 2.056 4.636 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.129 1.338 5.389 1.00 0.00 C ATOM 110 CG2 VAL A 12 -0.934 2.312 5.779 1.00 0.00 C ATOM 0 H VAL A 12 -1.743 2.974 2.120 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.370 1.161 3.513 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.263 2.985 4.153 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.406 1.919 6.269 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.990 1.251 4.726 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.807 0.343 5.697 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.434 2.807 6.612 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.521 1.362 6.117 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.128 2.947 5.410 1.00 0.00 H new ATOM 111 N HIS A 13 -3.654 0.485 2.567 1.00 0.00 N ATOM 112 CA HIS A 13 -4.894 -0.232 2.165 1.00 0.00 C ATOM 113 C HIS A 13 -4.720 -1.302 0.993 1.00 0.00 C ATOM 114 O HIS A 13 -5.359 -2.401 1.076 1.00 0.00 O ATOM 115 CB HIS A 13 -6.032 0.874 1.814 1.00 0.00 C ATOM 116 CG HIS A 13 -7.331 0.165 1.400 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.803 -0.664 2.518 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.159 -0.057 0.317 1.00 0.00 C ATOM 119 CE1 HIS A 13 -8.833 -1.302 1.935 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.132 -0.995 0.647 1.00 0.00 N ATOM 0 H HIS A 13 -3.783 1.470 2.335 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.196 -0.846 3.013 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.214 1.511 2.680 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.687 1.522 1.008 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.065 0.426 -0.644 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.407 -2.039 2.477 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.885 -1.362 0.065 1.00 0.00 H new ATOM 121 N GLN A 14 -3.957 -0.959 -0.040 1.00 0.00 N ATOM 122 CA GLN A 14 -3.269 -1.722 -1.121 1.00 0.00 C ATOM 123 C GLN A 14 -2.178 -2.795 -0.661 1.00 0.00 C ATOM 124 O GLN A 14 -1.879 -3.741 -1.462 1.00 0.00 O ATOM 125 CB GLN A 14 -2.437 -0.759 -2.064 1.00 0.00 C ATOM 126 CG GLN A 14 -2.995 -0.426 -3.512 1.00 0.00 C ATOM 127 CD GLN A 14 -4.310 0.352 -3.680 1.00 0.00 C ATOM 128 OE1 GLN A 14 -4.845 0.430 -4.797 1.00 0.00 O ATOM 129 NE2 GLN A 14 -4.902 0.958 -2.679 1.00 0.00 N ATOM 0 H GLN A 14 -3.765 0.034 -0.174 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.112 -2.228 -1.592 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.307 0.186 -1.536 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.445 -1.195 -2.186 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.220 0.135 -4.035 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.112 -1.374 -4.038 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.494 0.918 -1.745 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.771 1.470 -2.834 1.00 0.00 H new ATOM 130 N ILE A 15 -1.571 -2.594 0.501 1.00 0.00 N ATOM 131 CA ILE A 15 -0.499 -3.281 1.277 1.00 0.00 C ATOM 132 C ILE A 15 -1.165 -4.478 2.102 1.00 0.00 C ATOM 133 O ILE A 15 -0.584 -5.622 2.053 1.00 0.00 O ATOM 134 CB ILE A 15 0.511 -2.591 2.321 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.659 -1.712 1.678 1.00 0.00 C ATOM 136 CG2 ILE A 15 1.201 -3.574 3.324 1.00 0.00 C ATOM 137 CD1 ILE A 15 3.137 -2.049 1.981 1.00 0.00 C ATOM 0 H ILE A 15 -1.872 -1.782 1.040 1.00 0.00 H new ATOM 0 HA ILE A 15 0.165 -3.466 0.433 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.184 -1.943 2.856 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.531 -1.749 0.596 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.490 -0.680 1.984 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.862 -3.014 3.986 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.440 -4.083 3.916 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.782 -4.311 2.770 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.785 -1.345 1.458 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.314 -1.977 3.054 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.355 -3.062 1.644 1.00 0.00 H new ATOM 138 N ALA A 16 -2.233 -4.248 2.849 1.00 0.00 N ATOM 139 CA ALA A 16 -3.245 -5.086 3.549 1.00 0.00 C ATOM 140 C ALA A 16 -4.145 -6.013 2.607 1.00 0.00 C ATOM 141 O ALA A 16 -4.434 -7.189 3.007 1.00 0.00 O ATOM 142 CB ALA A 16 -4.267 -4.062 4.162 1.00 0.00 C ATOM 0 H ALA A 16 -2.469 -3.271 3.021 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.699 -5.735 4.234 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.048 -4.603 4.697 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.747 -3.398 4.853 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.716 -3.473 3.362 1.00 0.00 H new ATOM 143 N LEU A 17 -4.647 -5.463 1.509 1.00 0.00 N ATOM 144 CA LEU A 17 -5.604 -5.863 0.432 1.00 0.00 C ATOM 145 C LEU A 17 -4.935 -7.050 -0.401 1.00 0.00 C ATOM 146 O LEU A 17 -5.621 -8.105 -0.612 1.00 0.00 O ATOM 147 CB LEU A 17 -6.181 -4.656 -0.476 1.00 0.00 C ATOM 148 CG LEU A 17 -6.773 -4.738 -1.949 1.00 0.00 C ATOM 149 CD1 LEU A 17 -6.761 -6.157 -2.542 1.00 0.00 C ATOM 150 CD2 LEU A 17 -8.202 -4.166 -2.094 1.00 0.00 C ATOM 0 H LEU A 17 -4.330 -4.517 1.295 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.520 -6.216 0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.970 -4.202 0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.369 -3.931 -0.536 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.087 -4.106 -2.513 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.180 -6.134 -3.548 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.736 -6.525 -2.584 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.359 -6.818 -1.915 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.529 -4.261 -3.129 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.883 -4.719 -1.446 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.204 -3.114 -1.809 1.00 0.00 H new ATOM 151 N ARG A 18 -3.656 -6.926 -0.729 1.00 0.00 N ATOM 152 CA ARG A 18 -2.591 -7.832 -1.244 1.00 0.00 C ATOM 153 C ARG A 18 -2.233 -8.974 -0.176 1.00 0.00 C ATOM 154 O ARG A 18 -1.960 -10.138 -0.619 1.00 0.00 O ATOM 155 CB ARG A 18 -1.260 -7.174 -1.855 1.00 0.00 C ATOM 156 CG ARG A 18 -0.219 -7.996 -2.689 1.00 0.00 C ATOM 157 CD ARG A 18 0.845 -8.706 -1.812 1.00 0.00 C ATOM 158 NE ARG A 18 0.621 -10.168 -1.581 1.00 0.00 N ATOM 159 CZ ARG A 18 0.796 -11.174 -2.435 1.00 0.00 C ATOM 160 NH1 ARG A 18 1.098 -11.032 -3.696 1.00 0.00 N ATOM 161 NH2 ARG A 18 0.647 -12.376 -1.987 1.00 0.00 N ATOM 0 H ARG A 18 -3.246 -5.998 -0.621 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.064 -8.261 -2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.583 -6.348 -2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.715 -6.739 -1.017 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.747 -8.742 -3.283 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.284 -7.329 -3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.821 -8.576 -2.279 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.885 -8.205 -0.845 1.00 0.00 H new ATOM 0 HE ARG A 18 0.292 -10.426 -0.651 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.216 -10.099 -4.090 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.216 -11.854 -4.288 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.403 -12.529 -1.008 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.773 -13.172 -2.612 1.00 0.00 H new ATOM 162 N MET A 19 -2.307 -8.672 1.110 1.00 0.00 N ATOM 163 CA MET A 19 -2.089 -9.399 2.392 1.00 0.00 C ATOM 164 C MET A 19 -3.294 -10.407 2.687 1.00 0.00 C ATOM 165 O MET A 19 -3.025 -11.468 3.354 1.00 0.00 O ATOM 166 CB MET A 19 -1.723 -8.345 3.516 1.00 0.00 C ATOM 167 CG MET A 19 -0.264 -8.112 4.025 1.00 0.00 C ATOM 168 SD MET A 19 0.250 -9.106 5.437 1.00 0.00 S ATOM 169 CE MET A 19 1.978 -8.655 5.639 1.00 0.00 C ATOM 0 H MET A 19 -2.576 -7.715 1.340 1.00 0.00 H new ATOM 0 HA MET A 19 -1.231 -10.070 2.349 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.085 -7.379 3.163 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.317 -8.608 4.391 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.422 -8.306 3.201 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.156 -7.060 4.288 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.402 -9.205 6.480 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.527 -8.902 4.730 1.00 0.00 H new ATOM 0 HE3 MET A 19 2.055 -7.585 5.830 1.00 0.00 H new ATOM 170 N GLU A 20 -4.526 -10.058 2.349 1.00 0.00 N ATOM 171 CA GLU A 20 -5.899 -10.528 2.695 1.00 0.00 C ATOM 172 C GLU A 20 -6.384 -11.910 2.057 1.00 0.00 C ATOM 173 O GLU A 20 -7.638 -12.142 2.009 1.00 0.00 O ATOM 174 CB GLU A 20 -6.904 -9.311 2.430 1.00 0.00 C ATOM 175 CG GLU A 20 -8.411 -9.535 2.835 1.00 0.00 C ATOM 176 CD GLU A 20 -9.280 -8.295 3.145 1.00 0.00 C ATOM 177 OE1 GLU A 20 -9.791 -7.720 2.007 1.00 0.00 O ATOM 178 OE2 GLU A 20 -9.497 -7.861 4.270 1.00 0.00 O ATOM 0 H GLU A 20 -4.619 -9.282 1.693 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.884 -10.806 3.749 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.533 -8.440 2.970 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.870 -9.067 1.368 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.894 -10.085 2.027 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.426 -10.180 3.714 1.00 0.00 H new ATOM 179 N VAL A 21 -5.461 -12.798 1.720 1.00 0.00 N ATOM 180 CA VAL A 21 -5.453 -14.239 1.345 1.00 0.00 C ATOM 181 C VAL A 21 -5.983 -14.960 2.670 1.00 0.00 C ATOM 182 O VAL A 21 -6.812 -15.924 2.533 1.00 0.00 O ATOM 183 CB VAL A 21 -4.093 -15.013 1.036 1.00 0.00 C ATOM 184 CG1 VAL A 21 -4.241 -16.520 0.642 1.00 0.00 C ATOM 185 CG2 VAL A 21 -3.188 -14.454 -0.098 1.00 0.00 C ATOM 0 H VAL A 21 -4.497 -12.467 1.695 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.001 -14.273 0.403 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.639 -14.866 2.016 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.255 -16.946 0.454 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.722 -17.063 1.455 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.849 -16.603 -0.259 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.300 -15.079 -0.196 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.739 -14.456 -1.038 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.889 -13.434 0.144 1.00 0.00 H new ATOM 186 N LEU A 22 -5.638 -14.455 3.844 1.00 0.00 N ATOM 187 CA LEU A 22 -6.126 -14.595 5.246 1.00 0.00 C ATOM 188 C LEU A 22 -7.494 -13.955 5.386 1.00 0.00 C ATOM 189 O LEU A 22 -8.529 -14.663 5.418 1.00 0.00 O ATOM 190 CB LEU A 22 -5.063 -14.037 6.255 1.00 0.00 C ATOM 191 CG LEU A 22 -3.518 -14.143 6.019 1.00 0.00 C ATOM 192 CD1 LEU A 22 -2.736 -13.282 7.028 1.00 0.00 C ATOM 193 CD2 LEU A 22 -2.979 -15.588 6.040 1.00 0.00 C ATOM 194 OXT LEU A 22 -7.568 -12.690 5.470 1.00 0.00 O ATOM 0 H LEU A 22 -4.852 -13.805 3.851 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.251 -15.649 5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.284 -12.977 6.381 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -5.263 -14.520 7.212 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.359 -13.761 5.010 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.667 -13.378 6.837 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.031 -12.238 6.921 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.955 -13.619 8.041 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.902 -15.577 5.869 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.188 -16.040 7.009 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.465 -16.169 5.256 1.00 0.00 H new TER 195 LEU A 22