USER MOD reduce.3.24.130724 H: found=0, std=0, add=617, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 613 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 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 35 THR OG1 : rot -95:sc= 1.2 USER MOD Single : A 37 HIS : no HD1:sc= -0.0169 X(o=-0.017,f=-0.073) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= -0.799 USER MOD Single : A 44 THR OG1 : rot -168:sc= 0.187 USER MOD Single : A 48 HIS : no HD1:sc= -2.86 K(o=-2.9,f=-4.2!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -2.62 K(o=-2.6,f=-4.2) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc=-0.00393 X(o=-0.0039,f=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 HIS : no HD1:sc= -0.975 K(o=-0.98,f=-1.8) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= -0.0531 X(o=-0.053,f=0) USER MOD Single : A 84 THR OG1 : rot 180:sc=-0.00289 USER MOD Single : A 86 THR OG1 : rot 69:sc= 0.664 USER MOD Single : A 90 SER OG : rot 180:sc= 0 USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 SER OG : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 99 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 20 4.692 -7.949 -5.883 1.00 72.53 N ATOM 2 CA HIS A 20 5.749 -7.013 -5.521 1.00 4.40 C ATOM 3 C HIS A 20 5.200 -5.594 -5.398 1.00 63.40 C ATOM 4 O HIS A 20 4.470 -5.124 -6.269 1.00 51.15 O ATOM 5 CB HIS A 20 6.870 -7.050 -6.560 1.00 5.40 C ATOM 6 CG HIS A 20 7.876 -8.133 -6.317 1.00 43.55 C ATOM 7 ND1 HIS A 20 8.826 -8.068 -5.320 1.00 45.43 N ATOM 8 CD2 HIS A 20 8.076 -9.313 -6.949 1.00 33.23 C ATOM 9 CE1 HIS A 20 9.568 -9.161 -5.350 1.00 12.42 C ATOM 10 NE2 HIS A 20 9.132 -9.933 -6.329 1.00 25.13 N ATOM 0 HA HIS A 20 6.151 -7.314 -4.553 1.00 4.40 H new ATOM 0 HB2 HIS A 20 6.433 -7.187 -7.549 1.00 5.40 H new ATOM 0 HB3 HIS A 20 7.380 -6.087 -6.567 1.00 5.40 H new ATOM 0 HD2 HIS A 20 7.510 -9.696 -7.785 1.00 33.23 H new ATOM 0 HE1 HIS A 20 10.391 -9.385 -4.687 1.00 12.42 H new ATOM 0 HE2 HIS A 20 9.518 -10.842 -6.583 1.00 25.13 H new ATOM 18 N MET A 21 5.557 -4.919 -4.310 1.00 74.41 N ATOM 19 CA MET A 21 5.099 -3.555 -4.074 1.00 45.21 C ATOM 20 C MET A 21 6.215 -2.552 -4.352 1.00 31.12 C ATOM 21 O MET A 21 7.044 -2.277 -3.485 1.00 45.25 O ATOM 22 CB MET A 21 4.607 -3.401 -2.634 1.00 34.21 C ATOM 23 CG MET A 21 3.157 -3.815 -2.440 1.00 52.14 C ATOM 24 SD MET A 21 2.988 -5.310 -1.447 1.00 72.32 S ATOM 25 CE MET A 21 3.171 -4.642 0.204 1.00 21.35 C ATOM 0 H MET A 21 6.161 -5.294 -3.579 1.00 74.41 H new ATOM 0 HA MET A 21 4.273 -3.352 -4.756 1.00 45.21 H new ATOM 0 HB2 MET A 21 5.238 -3.999 -1.977 1.00 34.21 H new ATOM 0 HB3 MET A 21 4.724 -2.361 -2.328 1.00 34.21 H new ATOM 0 HG2 MET A 21 2.612 -3.002 -1.961 1.00 52.14 H new ATOM 0 HG3 MET A 21 2.696 -3.977 -3.414 1.00 52.14 H new ATOM 0 HE1 MET A 21 3.090 -5.448 0.934 1.00 21.35 H new ATOM 0 HE2 MET A 21 4.147 -4.165 0.297 1.00 21.35 H new ATOM 0 HE3 MET A 21 2.388 -3.906 0.388 1.00 21.35 H new ATOM 35 N ALA A 22 6.229 -2.010 -5.565 1.00 54.20 N ATOM 36 CA ALA A 22 7.241 -1.037 -5.955 1.00 41.44 C ATOM 37 C ALA A 22 6.614 0.324 -6.238 1.00 42.42 C ATOM 38 O ALA A 22 5.393 0.471 -6.220 1.00 54.40 O ATOM 39 CB ALA A 22 8.006 -1.531 -7.174 1.00 60.02 C ATOM 0 H ALA A 22 5.551 -2.228 -6.295 1.00 54.20 H new ATOM 0 HA ALA A 22 7.937 -0.922 -5.124 1.00 41.44 H new ATOM 0 HB1 ALA A 22 8.759 -0.794 -7.454 1.00 60.02 H new ATOM 0 HB2 ALA A 22 8.494 -2.477 -6.939 1.00 60.02 H new ATOM 0 HB3 ALA A 22 7.314 -1.676 -8.004 1.00 60.02 H new ATOM 45 N ALA A 23 7.459 1.317 -6.498 1.00 53.15 N ATOM 46 CA ALA A 23 6.987 2.666 -6.786 1.00 72.22 C ATOM 47 C ALA A 23 6.432 2.763 -8.203 1.00 71.43 C ATOM 48 O ALA A 23 6.742 1.949 -9.074 1.00 54.10 O ATOM 49 CB ALA A 23 8.111 3.672 -6.588 1.00 32.24 C ATOM 0 H ALA A 23 8.473 1.212 -6.515 1.00 53.15 H new ATOM 0 HA ALA A 23 6.180 2.898 -6.091 1.00 72.22 H new ATOM 0 HB1 ALA A 23 7.744 4.675 -6.807 1.00 32.24 H new ATOM 0 HB2 ALA A 23 8.459 3.630 -5.556 1.00 32.24 H new ATOM 0 HB3 ALA A 23 8.936 3.433 -7.259 1.00 32.24 H new ATOM 55 N PRO A 24 5.591 3.780 -8.442 1.00 42.12 N ATOM 56 CA PRO A 24 4.975 4.007 -9.753 1.00 23.10 C ATOM 57 C PRO A 24 5.987 4.469 -10.797 1.00 34.24 C ATOM 58 O PRO A 24 7.191 4.477 -10.545 1.00 21.12 O ATOM 59 CB PRO A 24 3.950 5.110 -9.477 1.00 61.31 C ATOM 60 CG PRO A 24 4.477 5.827 -8.283 1.00 25.14 C ATOM 61 CD PRO A 24 5.178 4.788 -7.451 1.00 73.23 C ATOM 0 HA PRO A 24 4.540 3.095 -10.163 1.00 23.10 H new ATOM 0 HB2 PRO A 24 3.851 5.781 -10.330 1.00 61.31 H new ATOM 0 HB3 PRO A 24 2.962 4.693 -9.284 1.00 61.31 H new ATOM 0 HG2 PRO A 24 5.164 6.621 -8.576 1.00 25.14 H new ATOM 0 HG3 PRO A 24 3.669 6.296 -7.722 1.00 25.14 H new ATOM 0 HD2 PRO A 24 6.035 5.207 -6.923 1.00 73.23 H new ATOM 0 HD3 PRO A 24 4.515 4.363 -6.697 1.00 73.23 H new ATOM 69 N GLN A 25 5.488 4.853 -11.967 1.00 63.35 N ATOM 70 CA GLN A 25 6.350 5.316 -13.049 1.00 31.41 C ATOM 71 C GLN A 25 6.072 6.779 -13.377 1.00 64.14 C ATOM 72 O GLN A 25 6.985 7.533 -13.717 1.00 33.23 O ATOM 73 CB GLN A 25 6.147 4.453 -14.296 1.00 11.32 C ATOM 74 CG GLN A 25 4.760 4.582 -14.906 1.00 4.33 C ATOM 75 CD GLN A 25 4.586 3.726 -16.144 1.00 74.31 C ATOM 76 OE1 GLN A 25 5.562 3.270 -16.741 1.00 54.40 O ATOM 77 NE2 GLN A 25 3.337 3.501 -16.537 1.00 63.05 N ATOM 0 H GLN A 25 4.493 4.853 -12.190 1.00 63.35 H new ATOM 0 HA GLN A 25 7.385 5.227 -12.719 1.00 31.41 H new ATOM 0 HB2 GLN A 25 6.891 4.729 -15.044 1.00 11.32 H new ATOM 0 HB3 GLN A 25 6.326 3.409 -14.038 1.00 11.32 H new ATOM 0 HG2 GLN A 25 4.013 4.298 -14.165 1.00 4.33 H new ATOM 0 HG3 GLN A 25 4.575 5.625 -15.161 1.00 4.33 H new ATOM 0 HE21 GLN A 25 2.558 3.899 -16.012 1.00 63.05 H new ATOM 0 HE22 GLN A 25 3.157 2.931 -17.363 1.00 63.05 H new ATOM 86 N ASP A 26 4.808 7.173 -13.275 1.00 1.51 N ATOM 87 CA ASP A 26 4.410 8.547 -13.561 1.00 4.14 C ATOM 88 C ASP A 26 4.472 9.404 -12.300 1.00 42.10 C ATOM 89 O ASP A 26 3.524 10.121 -11.977 1.00 22.04 O ATOM 90 CB ASP A 26 2.998 8.580 -14.146 1.00 53.30 C ATOM 91 CG ASP A 26 2.799 9.730 -15.114 1.00 11.44 C ATOM 92 OD1 ASP A 26 3.737 10.029 -15.882 1.00 62.53 O ATOM 93 OD2 ASP A 26 1.705 10.332 -15.103 1.00 32.23 O ATOM 0 H ASP A 26 4.041 6.561 -12.996 1.00 1.51 H new ATOM 0 HA ASP A 26 5.107 8.957 -14.292 1.00 4.14 H new ATOM 0 HB2 ASP A 26 2.798 7.639 -14.658 1.00 53.30 H new ATOM 0 HB3 ASP A 26 2.274 8.662 -13.335 1.00 53.30 H new ATOM 98 N LEU A 27 5.593 9.325 -11.591 1.00 71.53 N ATOM 99 CA LEU A 27 5.779 10.092 -10.365 1.00 13.12 C ATOM 100 C LEU A 27 6.702 11.283 -10.602 1.00 72.01 C ATOM 101 O LEU A 27 7.874 11.115 -10.940 1.00 74.02 O ATOM 102 CB LEU A 27 6.352 9.199 -9.263 1.00 2.40 C ATOM 103 CG LEU A 27 6.872 9.919 -8.018 1.00 51.42 C ATOM 104 CD1 LEU A 27 6.000 9.600 -6.814 1.00 1.03 C ATOM 105 CD2 LEU A 27 8.320 9.538 -7.747 1.00 11.01 C ATOM 0 H LEU A 27 6.387 8.737 -11.845 1.00 71.53 H new ATOM 0 HA LEU A 27 4.806 10.468 -10.050 1.00 13.12 H new ATOM 0 HB2 LEU A 27 5.579 8.495 -8.955 1.00 2.40 H new ATOM 0 HB3 LEU A 27 7.167 8.612 -9.686 1.00 2.40 H new ATOM 0 HG LEU A 27 6.828 10.993 -8.198 1.00 51.42 H new ATOM 0 HD11 LEU A 27 6.385 10.121 -5.937 1.00 1.03 H new ATOM 0 HD12 LEU A 27 4.978 9.924 -7.009 1.00 1.03 H new ATOM 0 HD13 LEU A 27 6.011 8.525 -6.631 1.00 1.03 H new ATOM 0 HD21 LEU A 27 8.673 10.060 -6.858 1.00 11.01 H new ATOM 0 HD22 LEU A 27 8.389 8.462 -7.588 1.00 11.01 H new ATOM 0 HD23 LEU A 27 8.936 9.819 -8.601 1.00 11.01 H new ATOM 117 N ASP A 28 6.166 12.485 -10.421 1.00 4.11 N ATOM 118 CA ASP A 28 6.943 13.705 -10.612 1.00 71.41 C ATOM 119 C ASP A 28 8.297 13.602 -9.916 1.00 75.31 C ATOM 120 O ASP A 28 8.383 13.166 -8.768 1.00 1.15 O ATOM 121 CB ASP A 28 6.172 14.914 -10.080 1.00 25.12 C ATOM 122 CG ASP A 28 6.401 16.159 -10.914 1.00 73.13 C ATOM 123 OD1 ASP A 28 7.416 16.849 -10.684 1.00 75.14 O ATOM 124 OD2 ASP A 28 5.564 16.444 -11.797 1.00 32.42 O ATOM 0 H ASP A 28 5.197 12.641 -10.142 1.00 4.11 H new ATOM 0 HA ASP A 28 7.114 13.834 -11.681 1.00 71.41 H new ATOM 0 HB2 ASP A 28 5.107 14.683 -10.062 1.00 25.12 H new ATOM 0 HB3 ASP A 28 6.473 15.109 -9.051 1.00 25.12 H new ATOM 129 N ILE A 29 9.350 14.004 -10.619 1.00 53.02 N ATOM 130 CA ILE A 29 10.698 13.957 -10.069 1.00 24.24 C ATOM 131 C ILE A 29 10.799 14.782 -8.790 1.00 24.30 C ATOM 132 O ILE A 29 11.703 14.580 -7.979 1.00 12.20 O ATOM 133 CB ILE A 29 11.738 14.471 -11.081 1.00 43.34 C ATOM 134 CG1 ILE A 29 13.155 14.262 -10.542 1.00 72.42 C ATOM 135 CG2 ILE A 29 11.495 15.941 -11.390 1.00 3.12 C ATOM 136 CD1 ILE A 29 13.472 12.817 -10.223 1.00 0.54 C ATOM 0 H ILE A 29 9.295 14.366 -11.571 1.00 53.02 H new ATOM 0 HA ILE A 29 10.910 12.912 -9.843 1.00 24.24 H new ATOM 0 HB ILE A 29 11.634 13.903 -12.005 1.00 43.34 H new ATOM 0 HG12 ILE A 29 13.872 14.630 -11.276 1.00 72.42 H new ATOM 0 HG13 ILE A 29 13.285 14.862 -9.641 1.00 72.42 H new ATOM 0 HG21 ILE A 29 12.238 16.290 -12.107 1.00 3.12 H new ATOM 0 HG22 ILE A 29 10.498 16.064 -11.812 1.00 3.12 H new ATOM 0 HG23 ILE A 29 11.575 16.524 -10.472 1.00 3.12 H new ATOM 0 HD11 ILE A 29 14.492 12.743 -9.846 1.00 0.54 H new ATOM 0 HD12 ILE A 29 12.778 12.451 -9.467 1.00 0.54 H new ATOM 0 HD13 ILE A 29 13.375 12.215 -11.127 1.00 0.54 H new ATOM 148 N ALA A 30 9.865 15.710 -8.616 1.00 14.20 N ATOM 149 CA ALA A 30 9.846 16.563 -7.434 1.00 52.22 C ATOM 150 C ALA A 30 9.348 15.798 -6.213 1.00 31.03 C ATOM 151 O ALA A 30 9.804 16.031 -5.093 1.00 64.43 O ATOM 152 CB ALA A 30 8.978 17.789 -7.681 1.00 64.54 C ATOM 0 H ALA A 30 9.111 15.891 -9.279 1.00 14.20 H new ATOM 0 HA ALA A 30 10.867 16.888 -7.235 1.00 52.22 H new ATOM 0 HB1 ALA A 30 8.973 18.417 -6.790 1.00 64.54 H new ATOM 0 HB2 ALA A 30 9.379 18.355 -8.522 1.00 64.54 H new ATOM 0 HB3 ALA A 30 7.960 17.474 -7.908 1.00 64.54 H new ATOM 158 N VAL A 31 8.408 14.884 -6.435 1.00 43.30 N ATOM 159 CA VAL A 31 7.848 14.084 -5.352 1.00 45.33 C ATOM 160 C VAL A 31 8.831 13.012 -4.897 1.00 24.35 C ATOM 161 O VAL A 31 8.772 12.545 -3.759 1.00 63.52 O ATOM 162 CB VAL A 31 6.530 13.410 -5.776 1.00 41.22 C ATOM 163 CG1 VAL A 31 6.039 12.466 -4.689 1.00 41.41 C ATOM 164 CG2 VAL A 31 5.476 14.458 -6.100 1.00 2.43 C ATOM 0 H VAL A 31 8.018 14.679 -7.355 1.00 43.30 H new ATOM 0 HA VAL A 31 7.649 14.765 -4.525 1.00 45.33 H new ATOM 0 HB VAL A 31 6.715 12.824 -6.676 1.00 41.22 H new ATOM 0 HG11 VAL A 31 5.107 11.999 -5.007 1.00 41.41 H new ATOM 0 HG12 VAL A 31 6.789 11.695 -4.511 1.00 41.41 H new ATOM 0 HG13 VAL A 31 5.869 13.027 -3.770 1.00 41.41 H new ATOM 0 HG21 VAL A 31 4.551 13.964 -6.398 1.00 2.43 H new ATOM 0 HG22 VAL A 31 5.292 15.073 -5.219 1.00 2.43 H new ATOM 0 HG23 VAL A 31 5.829 15.089 -6.916 1.00 2.43 H new ATOM 174 N TRP A 32 9.734 12.627 -5.791 1.00 23.51 N ATOM 175 CA TRP A 32 10.731 11.608 -5.480 1.00 45.42 C ATOM 176 C TRP A 32 11.840 12.182 -4.605 1.00 21.45 C ATOM 177 O TRP A 32 12.142 11.645 -3.538 1.00 4.13 O ATOM 178 CB TRP A 32 11.326 11.038 -6.769 1.00 20.43 C ATOM 179 CG TRP A 32 12.139 9.798 -6.550 1.00 32.45 C ATOM 180 CD1 TRP A 32 11.711 8.624 -5.997 1.00 0.45 C ATOM 181 CD2 TRP A 32 13.520 9.609 -6.877 1.00 53.11 C ATOM 182 NE1 TRP A 32 12.743 7.718 -5.961 1.00 30.14 N ATOM 183 CE2 TRP A 32 13.863 8.297 -6.496 1.00 10.23 C ATOM 184 CE3 TRP A 32 14.499 10.420 -7.457 1.00 60.32 C ATOM 185 CZ2 TRP A 32 15.144 7.781 -6.675 1.00 55.14 C ATOM 186 CZ3 TRP A 32 15.770 9.906 -7.635 1.00 14.14 C ATOM 187 CH2 TRP A 32 16.083 8.597 -7.246 1.00 33.24 C ATOM 0 H TRP A 32 9.797 13.004 -6.737 1.00 23.51 H new ATOM 0 HA TRP A 32 10.237 10.807 -4.930 1.00 45.42 H new ATOM 0 HB2 TRP A 32 10.518 10.816 -7.466 1.00 20.43 H new ATOM 0 HB3 TRP A 32 11.953 11.797 -7.238 1.00 20.43 H new ATOM 0 HD1 TRP A 32 10.709 8.436 -5.641 1.00 0.45 H new ATOM 0 HE1 TRP A 32 12.685 6.768 -5.595 1.00 30.14 H new ATOM 0 HE3 TRP A 32 14.267 11.430 -7.761 1.00 60.32 H new ATOM 0 HZ2 TRP A 32 15.388 6.773 -6.374 1.00 55.14 H new ATOM 0 HZ3 TRP A 32 16.535 10.524 -8.082 1.00 14.14 H new ATOM 0 HH2 TRP A 32 17.085 8.224 -7.400 1.00 33.24 H new ATOM 198 N LEU A 33 12.443 13.274 -5.061 1.00 21.15 N ATOM 199 CA LEU A 33 13.519 13.921 -4.317 1.00 62.55 C ATOM 200 C LEU A 33 12.987 14.573 -3.045 1.00 62.15 C ATOM 201 O LEU A 33 13.731 14.788 -2.089 1.00 13.31 O ATOM 202 CB LEU A 33 14.211 14.969 -5.191 1.00 74.21 C ATOM 203 CG LEU A 33 15.203 14.433 -6.223 1.00 42.25 C ATOM 204 CD1 LEU A 33 14.980 15.097 -7.573 1.00 40.33 C ATOM 205 CD2 LEU A 33 16.633 14.650 -5.751 1.00 24.54 C ATOM 0 H LEU A 33 12.206 13.730 -5.942 1.00 21.15 H new ATOM 0 HA LEU A 33 14.243 13.157 -4.035 1.00 62.55 H new ATOM 0 HB2 LEU A 33 13.444 15.539 -5.716 1.00 74.21 H new ATOM 0 HB3 LEU A 33 14.737 15.667 -4.539 1.00 74.21 H new ATOM 0 HG LEU A 33 15.037 13.362 -6.336 1.00 42.25 H new ATOM 0 HD11 LEU A 33 15.695 14.703 -8.295 1.00 40.33 H new ATOM 0 HD12 LEU A 33 13.966 14.891 -7.917 1.00 40.33 H new ATOM 0 HD13 LEU A 33 15.118 16.174 -7.476 1.00 40.33 H new ATOM 0 HD21 LEU A 33 17.326 14.262 -6.498 1.00 24.54 H new ATOM 0 HD22 LEU A 33 16.812 15.716 -5.609 1.00 24.54 H new ATOM 0 HD23 LEU A 33 16.788 14.127 -4.807 1.00 24.54 H new ATOM 217 N ALA A 34 11.695 14.883 -3.042 1.00 11.03 N ATOM 218 CA ALA A 34 11.062 15.507 -1.886 1.00 23.50 C ATOM 219 C ALA A 34 11.116 14.589 -0.669 1.00 42.11 C ATOM 220 O ALA A 34 10.984 15.041 0.469 1.00 74.41 O ATOM 221 CB ALA A 34 9.622 15.875 -2.208 1.00 13.41 C ATOM 0 H ALA A 34 11.066 14.712 -3.827 1.00 11.03 H new ATOM 0 HA ALA A 34 11.613 16.417 -1.647 1.00 23.50 H new ATOM 0 HB1 ALA A 34 9.162 16.340 -1.336 1.00 13.41 H new ATOM 0 HB2 ALA A 34 9.603 16.574 -3.044 1.00 13.41 H new ATOM 0 HB3 ALA A 34 9.067 14.975 -2.475 1.00 13.41 H new ATOM 227 N THR A 35 11.311 13.297 -0.916 1.00 11.22 N ATOM 228 CA THR A 35 11.380 12.316 0.159 1.00 23.24 C ATOM 229 C THR A 35 12.644 12.501 0.992 1.00 71.31 C ATOM 230 O THR A 35 12.673 12.167 2.177 1.00 43.24 O ATOM 231 CB THR A 35 11.347 10.877 -0.390 1.00 41.20 C ATOM 232 OG1 THR A 35 12.517 10.626 -1.176 1.00 64.10 O ATOM 233 CG2 THR A 35 10.103 10.650 -1.236 1.00 24.41 C ATOM 0 H THR A 35 11.424 12.906 -1.851 1.00 11.22 H new ATOM 0 HA THR A 35 10.505 12.476 0.790 1.00 23.24 H new ATOM 0 HB THR A 35 11.323 10.189 0.455 1.00 41.20 H new ATOM 0 HG1 THR A 35 12.319 10.796 -2.121 1.00 64.10 H new ATOM 0 HG21 THR A 35 10.101 9.627 -1.613 1.00 24.41 H new ATOM 0 HG22 THR A 35 9.214 10.814 -0.627 1.00 24.41 H new ATOM 0 HG23 THR A 35 10.102 11.346 -2.075 1.00 24.41 H new ATOM 241 N VAL A 36 13.687 13.035 0.365 1.00 62.01 N ATOM 242 CA VAL A 36 14.954 13.266 1.049 1.00 51.11 C ATOM 243 C VAL A 36 15.193 14.755 1.274 1.00 22.22 C ATOM 244 O VAL A 36 16.305 15.174 1.598 1.00 60.03 O ATOM 245 CB VAL A 36 16.136 12.682 0.253 1.00 22.00 C ATOM 246 CG1 VAL A 36 16.089 11.162 0.266 1.00 63.35 C ATOM 247 CG2 VAL A 36 16.132 13.212 -1.173 1.00 12.01 C ATOM 0 H VAL A 36 13.680 13.316 -0.616 1.00 62.01 H new ATOM 0 HA VAL A 36 14.890 12.761 2.013 1.00 51.11 H new ATOM 0 HB VAL A 36 17.064 12.997 0.730 1.00 22.00 H new ATOM 0 HG11 VAL A 36 16.932 10.767 -0.301 1.00 63.35 H new ATOM 0 HG12 VAL A 36 16.145 10.805 1.294 1.00 63.35 H new ATOM 0 HG13 VAL A 36 15.157 10.823 -0.186 1.00 63.35 H new ATOM 0 HG21 VAL A 36 16.974 12.789 -1.721 1.00 12.01 H new ATOM 0 HG22 VAL A 36 15.201 12.929 -1.664 1.00 12.01 H new ATOM 0 HG23 VAL A 36 16.218 14.298 -1.158 1.00 12.01 H new ATOM 257 N HIS A 37 14.142 15.550 1.102 1.00 43.35 N ATOM 258 CA HIS A 37 14.238 16.994 1.287 1.00 34.12 C ATOM 259 C HIS A 37 15.186 17.612 0.264 1.00 75.11 C ATOM 260 O HIS A 37 16.011 18.461 0.601 1.00 44.42 O ATOM 261 CB HIS A 37 14.716 17.317 2.703 1.00 30.31 C ATOM 262 CG HIS A 37 14.383 18.708 3.145 1.00 0.50 C ATOM 263 ND1 HIS A 37 13.089 19.169 3.269 1.00 4.52 N ATOM 264 CD2 HIS A 37 15.184 19.742 3.495 1.00 63.22 C ATOM 265 CE1 HIS A 37 13.109 20.427 3.674 1.00 23.34 C ATOM 266 NE2 HIS A 37 14.369 20.798 3.819 1.00 34.23 N ATOM 0 H HIS A 37 13.215 15.219 0.835 1.00 43.35 H new ATOM 0 HA HIS A 37 13.246 17.421 1.140 1.00 34.12 H new ATOM 0 HB2 HIS A 37 14.270 16.607 3.399 1.00 30.31 H new ATOM 0 HB3 HIS A 37 15.796 17.177 2.754 1.00 30.31 H new ATOM 0 HD2 HIS A 37 16.264 19.737 3.515 1.00 63.22 H new ATOM 0 HE1 HIS A 37 12.243 21.046 3.856 1.00 23.34 H new ATOM 0 HE2 HIS A 37 14.685 21.719 4.122 1.00 34.23 H new ATOM 274 N LEU A 38 15.062 17.180 -0.986 1.00 70.12 N ATOM 275 CA LEU A 38 15.908 17.690 -2.059 1.00 43.12 C ATOM 276 C LEU A 38 15.122 17.816 -3.360 1.00 13.40 C ATOM 277 O LEU A 38 15.688 17.729 -4.449 1.00 54.21 O ATOM 278 CB LEU A 38 17.113 16.771 -2.266 1.00 24.11 C ATOM 279 CG LEU A 38 18.085 16.664 -1.090 1.00 62.22 C ATOM 280 CD1 LEU A 38 18.649 15.255 -0.990 1.00 60.14 C ATOM 281 CD2 LEU A 38 19.208 17.681 -1.232 1.00 63.22 C ATOM 0 H LEU A 38 14.384 16.478 -1.281 1.00 70.12 H new ATOM 0 HA LEU A 38 16.259 18.681 -1.771 1.00 43.12 H new ATOM 0 HB2 LEU A 38 16.746 15.772 -2.501 1.00 24.11 H new ATOM 0 HB3 LEU A 38 17.666 17.121 -3.138 1.00 24.11 H new ATOM 0 HG LEU A 38 17.539 16.881 -0.172 1.00 62.22 H new ATOM 0 HD11 LEU A 38 19.338 15.198 -0.148 1.00 60.14 H new ATOM 0 HD12 LEU A 38 17.834 14.547 -0.841 1.00 60.14 H new ATOM 0 HD13 LEU A 38 19.179 15.009 -1.910 1.00 60.14 H new ATOM 0 HD21 LEU A 38 19.890 17.590 -0.387 1.00 63.22 H new ATOM 0 HD22 LEU A 38 19.752 17.496 -2.158 1.00 63.22 H new ATOM 0 HD23 LEU A 38 18.788 18.687 -1.253 1.00 63.22 H new ATOM 293 N GLU A 39 13.814 18.024 -3.237 1.00 44.12 N ATOM 294 CA GLU A 39 12.951 18.164 -4.404 1.00 31.10 C ATOM 295 C GLU A 39 13.445 19.283 -5.316 1.00 1.44 C ATOM 296 O GLU A 39 13.169 19.288 -6.515 1.00 13.03 O ATOM 297 CB GLU A 39 11.511 18.443 -3.970 1.00 14.23 C ATOM 298 CG GLU A 39 11.279 19.874 -3.513 1.00 61.21 C ATOM 299 CD GLU A 39 10.051 20.015 -2.636 1.00 35.44 C ATOM 300 OE1 GLU A 39 9.129 19.182 -2.768 1.00 24.43 O ATOM 301 OE2 GLU A 39 10.010 20.957 -1.818 1.00 12.14 O ATOM 0 H GLU A 39 13.330 18.099 -2.342 1.00 44.12 H new ATOM 0 HA GLU A 39 12.980 17.227 -4.960 1.00 31.10 H new ATOM 0 HB2 GLU A 39 10.841 18.223 -4.801 1.00 14.23 H new ATOM 0 HB3 GLU A 39 11.247 17.764 -3.159 1.00 14.23 H new ATOM 0 HG2 GLU A 39 12.154 20.223 -2.965 1.00 61.21 H new ATOM 0 HG3 GLU A 39 11.173 20.518 -4.386 1.00 61.21 H new ATOM 308 N GLN A 40 14.177 20.230 -4.737 1.00 13.21 N ATOM 309 CA GLN A 40 14.708 21.356 -5.497 1.00 22.44 C ATOM 310 C GLN A 40 15.589 20.871 -6.643 1.00 71.34 C ATOM 311 O GLN A 40 15.757 21.564 -7.647 1.00 14.43 O ATOM 312 CB GLN A 40 15.508 22.284 -4.581 1.00 51.10 C ATOM 313 CG GLN A 40 16.682 21.602 -3.899 1.00 24.34 C ATOM 314 CD GLN A 40 17.738 22.585 -3.432 1.00 33.02 C ATOM 315 OE1 GLN A 40 17.422 23.618 -2.841 1.00 41.20 O ATOM 316 NE2 GLN A 40 19.000 22.268 -3.695 1.00 1.11 N ATOM 0 H GLN A 40 14.416 20.240 -3.745 1.00 13.21 H new ATOM 0 HA GLN A 40 13.867 21.908 -5.917 1.00 22.44 H new ATOM 0 HB2 GLN A 40 15.878 23.127 -5.165 1.00 51.10 H new ATOM 0 HB3 GLN A 40 14.843 22.691 -3.820 1.00 51.10 H new ATOM 0 HG2 GLN A 40 16.319 21.031 -3.044 1.00 24.34 H new ATOM 0 HG3 GLN A 40 17.134 20.890 -4.589 1.00 24.34 H new ATOM 0 HE21 GLN A 40 19.216 21.401 -4.187 1.00 1.11 H new ATOM 0 HE22 GLN A 40 19.754 22.891 -3.405 1.00 1.11 H new ATOM 325 N TYR A 41 16.150 19.677 -6.488 1.00 35.40 N ATOM 326 CA TYR A 41 17.016 19.100 -7.509 1.00 53.14 C ATOM 327 C TYR A 41 16.202 18.623 -8.708 1.00 54.34 C ATOM 328 O TYR A 41 16.757 18.245 -9.739 1.00 62.21 O ATOM 329 CB TYR A 41 17.819 17.935 -6.929 1.00 10.14 C ATOM 330 CG TYR A 41 19.267 18.275 -6.655 1.00 33.22 C ATOM 331 CD1 TYR A 41 20.065 18.844 -7.640 1.00 23.54 C ATOM 332 CD2 TYR A 41 19.836 18.026 -5.412 1.00 43.42 C ATOM 333 CE1 TYR A 41 21.389 19.155 -7.394 1.00 73.04 C ATOM 334 CE2 TYR A 41 21.158 18.336 -5.158 1.00 22.13 C ATOM 335 CZ TYR A 41 21.930 18.900 -6.152 1.00 24.21 C ATOM 336 OH TYR A 41 23.248 19.208 -5.903 1.00 1.33 O ATOM 0 H TYR A 41 16.020 19.089 -5.664 1.00 35.40 H new ATOM 0 HA TYR A 41 17.704 19.876 -7.845 1.00 53.14 H new ATOM 0 HB2 TYR A 41 17.350 17.607 -6.001 1.00 10.14 H new ATOM 0 HB3 TYR A 41 17.777 17.095 -7.622 1.00 10.14 H new ATOM 0 HD1 TYR A 41 19.644 19.047 -8.614 1.00 23.54 H new ATOM 0 HD2 TYR A 41 19.235 17.583 -4.632 1.00 43.42 H new ATOM 0 HE1 TYR A 41 21.997 19.595 -8.171 1.00 73.04 H new ATOM 0 HE2 TYR A 41 21.585 18.138 -4.186 1.00 22.13 H new ATOM 0 HH TYR A 41 23.472 18.967 -4.980 1.00 1.33 H new ATOM 346 N ALA A 42 14.881 18.646 -8.565 1.00 35.32 N ATOM 347 CA ALA A 42 13.988 18.219 -9.636 1.00 24.25 C ATOM 348 C ALA A 42 14.152 19.099 -10.870 1.00 62.21 C ATOM 349 O ALA A 42 13.856 18.677 -11.988 1.00 51.33 O ATOM 350 CB ALA A 42 12.544 18.239 -9.158 1.00 52.15 C ATOM 0 H ALA A 42 14.405 18.956 -7.718 1.00 35.32 H new ATOM 0 HA ALA A 42 14.253 17.198 -9.912 1.00 24.25 H new ATOM 0 HB1 ALA A 42 11.888 17.918 -9.967 1.00 52.15 H new ATOM 0 HB2 ALA A 42 12.432 17.563 -8.310 1.00 52.15 H new ATOM 0 HB3 ALA A 42 12.276 19.250 -8.853 1.00 52.15 H new ATOM 356 N ASP A 43 14.625 20.322 -10.660 1.00 53.41 N ATOM 357 CA ASP A 43 14.828 21.262 -11.757 1.00 2.14 C ATOM 358 C ASP A 43 15.829 20.710 -12.767 1.00 32.20 C ATOM 359 O ASP A 43 15.472 20.397 -13.903 1.00 63.15 O ATOM 360 CB ASP A 43 15.317 22.608 -11.219 1.00 64.10 C ATOM 361 CG ASP A 43 14.478 23.769 -11.714 1.00 75.11 C ATOM 362 OD1 ASP A 43 14.265 23.866 -12.941 1.00 14.05 O ATOM 363 OD2 ASP A 43 14.034 24.581 -10.875 1.00 71.11 O ATOM 0 H ASP A 43 14.875 20.686 -9.741 1.00 53.41 H new ATOM 0 HA ASP A 43 13.872 21.406 -12.261 1.00 2.14 H new ATOM 0 HB2 ASP A 43 15.298 22.589 -10.129 1.00 64.10 H new ATOM 0 HB3 ASP A 43 16.354 22.760 -11.517 1.00 64.10 H new ATOM 368 N THR A 44 17.084 20.593 -12.346 1.00 4.22 N ATOM 369 CA THR A 44 18.137 20.081 -13.214 1.00 3.13 C ATOM 370 C THR A 44 17.759 18.723 -13.794 1.00 43.35 C ATOM 371 O THR A 44 18.140 18.389 -14.917 1.00 12.23 O ATOM 372 CB THR A 44 19.473 19.950 -12.459 1.00 25.13 C ATOM 373 OG1 THR A 44 20.454 19.335 -13.302 1.00 3.41 O ATOM 374 CG2 THR A 44 19.300 19.127 -11.191 1.00 2.10 C ATOM 0 H THR A 44 17.396 20.846 -11.409 1.00 4.22 H new ATOM 0 HA THR A 44 18.255 20.799 -14.025 1.00 3.13 H new ATOM 0 HB THR A 44 19.807 20.950 -12.182 1.00 25.13 H new ATOM 0 HG1 THR A 44 21.236 19.085 -12.766 1.00 3.41 H new ATOM 0 HG21 THR A 44 20.257 19.048 -10.675 1.00 2.10 H new ATOM 0 HG22 THR A 44 18.575 19.612 -10.538 1.00 2.10 H new ATOM 0 HG23 THR A 44 18.945 18.130 -11.450 1.00 2.10 H new ATOM 382 N PHE A 45 17.008 17.944 -13.024 1.00 33.00 N ATOM 383 CA PHE A 45 16.578 16.621 -13.462 1.00 41.25 C ATOM 384 C PHE A 45 15.651 16.723 -14.670 1.00 13.11 C ATOM 385 O PHE A 45 15.883 16.089 -15.699 1.00 53.24 O ATOM 386 CB PHE A 45 15.870 15.887 -12.322 1.00 11.53 C ATOM 387 CG PHE A 45 16.608 14.671 -11.842 1.00 62.41 C ATOM 388 CD1 PHE A 45 17.852 14.790 -11.243 1.00 61.14 C ATOM 389 CD2 PHE A 45 16.058 13.407 -11.989 1.00 42.44 C ATOM 390 CE1 PHE A 45 18.534 13.672 -10.802 1.00 32.40 C ATOM 391 CE2 PHE A 45 16.735 12.285 -11.549 1.00 41.45 C ATOM 392 CZ PHE A 45 17.974 12.418 -10.954 1.00 41.00 C ATOM 0 H PHE A 45 16.684 18.206 -12.093 1.00 33.00 H new ATOM 0 HA PHE A 45 17.464 16.056 -13.752 1.00 41.25 H new ATOM 0 HB2 PHE A 45 15.736 16.574 -11.486 1.00 11.53 H new ATOM 0 HB3 PHE A 45 14.875 15.591 -12.654 1.00 11.53 H new ATOM 0 HD1 PHE A 45 18.294 15.768 -11.119 1.00 61.14 H new ATOM 0 HD2 PHE A 45 15.089 13.298 -12.453 1.00 42.44 H new ATOM 0 HE1 PHE A 45 19.504 13.778 -10.339 1.00 32.40 H new ATOM 0 HE2 PHE A 45 16.296 11.306 -11.670 1.00 41.45 H new ATOM 0 HZ PHE A 45 18.505 11.543 -10.608 1.00 41.00 H new ATOM 402 N ARG A 46 14.599 17.525 -14.535 1.00 23.21 N ATOM 403 CA ARG A 46 13.635 17.709 -15.613 1.00 65.21 C ATOM 404 C ARG A 46 14.324 18.214 -16.878 1.00 0.45 C ATOM 405 O ARG A 46 14.062 17.725 -17.977 1.00 4.44 O ATOM 406 CB ARG A 46 12.543 18.691 -15.187 1.00 51.10 C ATOM 407 CG ARG A 46 11.752 18.233 -13.972 1.00 41.25 C ATOM 408 CD ARG A 46 11.295 19.412 -13.128 1.00 5.51 C ATOM 409 NE ARG A 46 9.858 19.644 -13.243 1.00 42.43 N ATOM 410 CZ ARG A 46 9.303 20.339 -14.230 1.00 72.00 C ATOM 411 NH1 ARG A 46 10.060 20.866 -15.182 1.00 0.51 N ATOM 412 NH2 ARG A 46 7.987 20.507 -14.266 1.00 70.41 N ATOM 0 H ARG A 46 14.393 18.057 -13.690 1.00 23.21 H new ATOM 0 HA ARG A 46 13.180 16.742 -15.829 1.00 65.21 H new ATOM 0 HB2 ARG A 46 12.999 19.657 -14.970 1.00 51.10 H new ATOM 0 HB3 ARG A 46 11.857 18.843 -16.021 1.00 51.10 H new ATOM 0 HG2 ARG A 46 10.884 17.659 -14.297 1.00 41.25 H new ATOM 0 HG3 ARG A 46 12.367 17.567 -13.366 1.00 41.25 H new ATOM 0 HD2 ARG A 46 11.550 19.231 -12.084 1.00 5.51 H new ATOM 0 HD3 ARG A 46 11.833 20.309 -13.437 1.00 5.51 H new ATOM 0 HE ARG A 46 9.247 19.251 -12.527 1.00 42.43 H new ATOM 0 HH11 ARG A 46 11.072 20.738 -15.158 1.00 0.51 H new ATOM 0 HH12 ARG A 46 9.631 21.399 -15.938 1.00 0.51 H new ATOM 0 HH21 ARG A 46 7.401 20.102 -13.536 1.00 70.41 H new ATOM 0 HH22 ARG A 46 7.562 21.041 -15.024 1.00 70.41 H new ATOM 426 N ARG A 47 15.204 19.196 -16.713 1.00 44.43 N ATOM 427 CA ARG A 47 15.929 19.769 -17.841 1.00 50.42 C ATOM 428 C ARG A 47 16.843 18.731 -18.484 1.00 71.55 C ATOM 429 O ARG A 47 17.317 18.915 -19.606 1.00 60.20 O ATOM 430 CB ARG A 47 16.752 20.976 -17.386 1.00 53.22 C ATOM 431 CG ARG A 47 16.989 22.000 -18.484 1.00 11.42 C ATOM 432 CD ARG A 47 15.795 22.928 -18.648 1.00 72.41 C ATOM 433 NE ARG A 47 16.017 24.224 -18.014 1.00 45.43 N ATOM 434 CZ ARG A 47 15.078 25.156 -17.897 1.00 32.13 C ATOM 435 NH1 ARG A 47 13.858 24.935 -18.367 1.00 20.10 N ATOM 436 NH2 ARG A 47 15.357 26.311 -17.307 1.00 4.20 N ATOM 0 H ARG A 47 15.432 19.611 -15.810 1.00 44.43 H new ATOM 0 HA ARG A 47 15.199 20.094 -18.582 1.00 50.42 H new ATOM 0 HB2 ARG A 47 16.242 21.460 -16.553 1.00 53.22 H new ATOM 0 HB3 ARG A 47 17.715 20.628 -17.011 1.00 53.22 H new ATOM 0 HG2 ARG A 47 17.878 22.586 -18.250 1.00 11.42 H new ATOM 0 HG3 ARG A 47 17.184 21.487 -19.426 1.00 11.42 H new ATOM 0 HD2 ARG A 47 15.592 23.074 -19.709 1.00 72.41 H new ATOM 0 HD3 ARG A 47 14.910 22.460 -18.216 1.00 72.41 H new ATOM 0 HE ARG A 47 16.945 24.425 -17.640 1.00 45.43 H new ATOM 0 HH11 ARG A 47 13.639 24.048 -18.820 1.00 20.10 H new ATOM 0 HH12 ARG A 47 13.139 25.652 -18.276 1.00 20.10 H new ATOM 0 HH21 ARG A 47 16.294 26.484 -16.942 1.00 4.20 H new ATOM 0 HH22 ARG A 47 14.635 27.026 -17.218 1.00 4.20 H new ATOM 450 N HIS A 48 17.087 17.639 -17.767 1.00 35.43 N ATOM 451 CA HIS A 48 17.944 16.570 -18.267 1.00 72.04 C ATOM 452 C HIS A 48 17.143 15.581 -19.110 1.00 24.04 C ATOM 453 O HIS A 48 17.704 14.666 -19.711 1.00 5.11 O ATOM 454 CB HIS A 48 18.617 15.840 -17.105 1.00 34.04 C ATOM 455 CG HIS A 48 20.094 15.665 -17.282 1.00 35.05 C ATOM 456 ND1 HIS A 48 20.720 14.439 -17.210 1.00 20.33 N ATOM 457 CD2 HIS A 48 21.069 16.570 -17.530 1.00 52.13 C ATOM 458 CE1 HIS A 48 22.017 14.597 -17.405 1.00 10.32 C ATOM 459 NE2 HIS A 48 22.255 15.882 -17.602 1.00 73.52 N ATOM 0 H HIS A 48 16.703 17.471 -16.837 1.00 35.43 H new ATOM 0 HA HIS A 48 18.712 17.019 -18.897 1.00 72.04 H new ATOM 0 HB2 HIS A 48 18.433 16.393 -16.184 1.00 34.04 H new ATOM 0 HB3 HIS A 48 18.155 14.860 -16.986 1.00 34.04 H new ATOM 0 HD2 HIS A 48 20.939 17.635 -17.649 1.00 52.13 H new ATOM 0 HE1 HIS A 48 22.757 13.810 -17.404 1.00 10.32 H new ATOM 0 HE2 HIS A 48 23.171 16.295 -17.779 1.00 73.52 H new ATOM 467 N GLY A 49 15.828 15.772 -19.147 1.00 31.50 N ATOM 468 CA GLY A 49 14.972 14.888 -19.917 1.00 41.11 C ATOM 469 C GLY A 49 14.300 13.837 -19.057 1.00 33.14 C ATOM 470 O GLY A 49 13.787 12.840 -19.568 1.00 1.23 O ATOM 0 H GLY A 49 15.340 16.523 -18.658 1.00 31.50 H new ATOM 0 HA2 GLY A 49 14.210 15.478 -20.426 1.00 41.11 H new ATOM 0 HA3 GLY A 49 15.564 14.397 -20.690 1.00 41.11 H new ATOM 474 N LEU A 50 14.302 14.057 -17.747 1.00 2.04 N ATOM 475 CA LEU A 50 13.689 13.120 -16.812 1.00 70.40 C ATOM 476 C LEU A 50 12.939 13.861 -15.710 1.00 52.33 C ATOM 477 O LEU A 50 13.523 14.245 -14.698 1.00 4.13 O ATOM 478 CB LEU A 50 14.755 12.212 -16.197 1.00 21.44 C ATOM 479 CG LEU A 50 16.167 12.794 -16.115 1.00 33.33 C ATOM 480 CD1 LEU A 50 16.880 12.292 -14.869 1.00 34.43 C ATOM 481 CD2 LEU A 50 16.962 12.443 -17.364 1.00 74.00 C ATOM 0 H LEU A 50 14.722 14.877 -17.308 1.00 2.04 H new ATOM 0 HA LEU A 50 12.975 12.510 -17.364 1.00 70.40 H new ATOM 0 HB2 LEU A 50 14.436 11.941 -15.190 1.00 21.44 H new ATOM 0 HB3 LEU A 50 14.797 11.290 -16.777 1.00 21.44 H new ATOM 0 HG LEU A 50 16.088 13.879 -16.051 1.00 33.33 H new ATOM 0 HD11 LEU A 50 17.883 12.717 -14.828 1.00 34.43 H new ATOM 0 HD12 LEU A 50 16.321 12.594 -13.983 1.00 34.43 H new ATOM 0 HD13 LEU A 50 16.947 11.205 -14.902 1.00 34.43 H new ATOM 0 HD21 LEU A 50 17.964 12.865 -17.288 1.00 74.00 H new ATOM 0 HD22 LEU A 50 17.031 11.359 -17.459 1.00 74.00 H new ATOM 0 HD23 LEU A 50 16.461 12.853 -18.241 1.00 74.00 H new ATOM 493 N ALA A 51 11.640 14.058 -15.914 1.00 63.45 N ATOM 494 CA ALA A 51 10.809 14.749 -14.937 1.00 3.12 C ATOM 495 C ALA A 51 10.033 13.758 -14.077 1.00 74.52 C ATOM 496 O ALA A 51 9.119 14.137 -13.344 1.00 1.43 O ATOM 497 CB ALA A 51 9.854 15.704 -15.637 1.00 45.43 C ATOM 0 H ALA A 51 11.141 13.748 -16.748 1.00 63.45 H new ATOM 0 HA ALA A 51 11.464 15.323 -14.282 1.00 3.12 H new ATOM 0 HB1 ALA A 51 9.239 16.213 -14.895 1.00 45.43 H new ATOM 0 HB2 ALA A 51 10.425 16.441 -16.202 1.00 45.43 H new ATOM 0 HB3 ALA A 51 9.212 15.143 -16.317 1.00 45.43 H new ATOM 503 N THR A 52 10.401 12.484 -14.172 1.00 75.54 N ATOM 504 CA THR A 52 9.737 11.437 -13.405 1.00 42.01 C ATOM 505 C THR A 52 10.725 10.358 -12.979 1.00 24.43 C ATOM 506 O THR A 52 11.724 10.115 -13.655 1.00 44.12 O ATOM 507 CB THR A 52 8.599 10.785 -14.212 1.00 34.21 C ATOM 508 OG1 THR A 52 9.124 10.176 -15.397 1.00 0.13 O ATOM 509 CG2 THR A 52 7.544 11.814 -14.590 1.00 3.55 C ATOM 0 H THR A 52 11.156 12.152 -14.773 1.00 75.54 H new ATOM 0 HA THR A 52 9.317 11.912 -12.519 1.00 42.01 H new ATOM 0 HB THR A 52 8.133 10.022 -13.588 1.00 34.21 H new ATOM 0 HG1 THR A 52 8.394 9.762 -15.903 1.00 0.13 H new ATOM 0 HG21 THR A 52 6.751 11.330 -15.159 1.00 3.55 H new ATOM 0 HG22 THR A 52 7.125 12.254 -13.685 1.00 3.55 H new ATOM 0 HG23 THR A 52 8.000 12.597 -15.197 1.00 3.55 H new ATOM 517 N ALA A 53 10.440 9.712 -11.853 1.00 34.50 N ATOM 518 CA ALA A 53 11.302 8.656 -11.338 1.00 64.41 C ATOM 519 C ALA A 53 11.401 7.497 -12.325 1.00 44.41 C ATOM 520 O ALA A 53 12.351 6.716 -12.287 1.00 41.22 O ATOM 521 CB ALA A 53 10.789 8.163 -9.993 1.00 53.03 C ATOM 0 H ALA A 53 9.618 9.902 -11.280 1.00 34.50 H new ATOM 0 HA ALA A 53 12.301 9.071 -11.203 1.00 64.41 H new ATOM 0 HB1 ALA A 53 11.443 7.374 -9.621 1.00 53.03 H new ATOM 0 HB2 ALA A 53 10.777 8.990 -9.283 1.00 53.03 H new ATOM 0 HB3 ALA A 53 9.779 7.771 -10.110 1.00 53.03 H new ATOM 527 N GLY A 54 10.413 7.392 -13.208 1.00 41.34 N ATOM 528 CA GLY A 54 10.408 6.326 -14.192 1.00 60.35 C ATOM 529 C GLY A 54 11.255 6.653 -15.406 1.00 73.15 C ATOM 530 O GLY A 54 11.649 5.760 -16.155 1.00 63.33 O ATOM 0 H GLY A 54 9.616 8.026 -13.259 1.00 41.34 H new ATOM 0 HA2 GLY A 54 10.777 5.409 -13.732 1.00 60.35 H new ATOM 0 HA3 GLY A 54 9.383 6.133 -14.509 1.00 60.35 H new ATOM 534 N ALA A 55 11.533 7.938 -15.603 1.00 22.52 N ATOM 535 CA ALA A 55 12.338 8.380 -16.734 1.00 45.33 C ATOM 536 C ALA A 55 13.795 8.577 -16.328 1.00 11.32 C ATOM 537 O ALA A 55 14.645 8.889 -17.161 1.00 51.41 O ATOM 538 CB ALA A 55 11.771 9.668 -17.314 1.00 24.31 C ATOM 0 H ALA A 55 11.212 8.691 -14.994 1.00 22.52 H new ATOM 0 HA ALA A 55 12.303 7.604 -17.498 1.00 45.33 H new ATOM 0 HB1 ALA A 55 12.382 9.987 -18.158 1.00 24.31 H new ATOM 0 HB2 ALA A 55 10.749 9.496 -17.651 1.00 24.31 H new ATOM 0 HB3 ALA A 55 11.776 10.444 -16.549 1.00 24.31 H new ATOM 544 N ALA A 56 14.076 8.394 -15.042 1.00 34.32 N ATOM 545 CA ALA A 56 15.430 8.550 -14.525 1.00 53.25 C ATOM 546 C ALA A 56 15.990 7.217 -14.041 1.00 13.34 C ATOM 547 O ALA A 56 17.196 7.076 -13.842 1.00 64.42 O ATOM 548 CB ALA A 56 15.450 9.574 -13.400 1.00 45.24 C ATOM 0 H ALA A 56 13.383 8.137 -14.339 1.00 34.32 H new ATOM 0 HA ALA A 56 16.064 8.906 -15.337 1.00 53.25 H new ATOM 0 HB1 ALA A 56 16.467 9.681 -13.023 1.00 45.24 H new ATOM 0 HB2 ALA A 56 15.100 10.535 -13.777 1.00 45.24 H new ATOM 0 HB3 ALA A 56 14.797 9.241 -12.593 1.00 45.24 H new ATOM 554 N ARG A 57 15.106 6.243 -13.851 1.00 52.20 N ATOM 555 CA ARG A 57 15.512 4.922 -13.387 1.00 44.13 C ATOM 556 C ARG A 57 16.666 4.382 -14.228 1.00 13.02 C ATOM 557 O ARG A 57 16.481 4.006 -15.385 1.00 3.24 O ATOM 558 CB ARG A 57 14.330 3.953 -13.442 1.00 21.14 C ATOM 559 CG ARG A 57 13.647 3.901 -14.799 1.00 23.55 C ATOM 560 CD ARG A 57 12.266 3.271 -14.703 1.00 65.44 C ATOM 561 NE ARG A 57 12.335 1.817 -14.577 1.00 4.33 N ATOM 562 CZ ARG A 57 11.265 1.033 -14.523 1.00 72.31 C ATOM 563 NH1 ARG A 57 10.049 1.559 -14.585 1.00 64.13 N ATOM 564 NH2 ARG A 57 11.409 -0.281 -14.408 1.00 31.34 N ATOM 0 H ARG A 57 14.104 6.344 -14.011 1.00 52.20 H new ATOM 0 HA ARG A 57 15.849 5.015 -12.355 1.00 44.13 H new ATOM 0 HB2 ARG A 57 14.678 2.953 -13.182 1.00 21.14 H new ATOM 0 HB3 ARG A 57 13.599 4.242 -12.687 1.00 21.14 H new ATOM 0 HG2 ARG A 57 13.561 4.910 -15.203 1.00 23.55 H new ATOM 0 HG3 ARG A 57 14.261 3.330 -15.495 1.00 23.55 H new ATOM 0 HD2 ARG A 57 11.738 3.685 -13.844 1.00 65.44 H new ATOM 0 HD3 ARG A 57 11.687 3.531 -15.589 1.00 65.44 H new ATOM 0 HE ARG A 57 13.256 1.380 -14.528 1.00 4.33 H new ATOM 0 HH11 ARG A 57 9.934 2.569 -14.674 1.00 64.13 H new ATOM 0 HH12 ARG A 57 9.229 0.954 -14.543 1.00 64.13 H new ATOM 0 HH21 ARG A 57 12.342 -0.690 -14.361 1.00 31.34 H new ATOM 0 HH22 ARG A 57 10.586 -0.883 -14.367 1.00 31.34 H new ATOM 578 N GLY A 58 17.856 4.347 -13.637 1.00 44.20 N ATOM 579 CA GLY A 58 19.022 3.852 -14.346 1.00 0.50 C ATOM 580 C GLY A 58 20.266 4.670 -14.058 1.00 53.05 C ATOM 581 O GLY A 58 21.381 4.147 -14.080 1.00 34.32 O ATOM 0 H GLY A 58 18.034 4.652 -12.680 1.00 44.20 H new ATOM 0 HA2 GLY A 58 19.200 2.814 -14.066 1.00 0.50 H new ATOM 0 HA3 GLY A 58 18.824 3.863 -15.418 1.00 0.50 H new ATOM 585 N LEU A 59 20.077 5.957 -13.790 1.00 55.23 N ATOM 586 CA LEU A 59 21.193 6.850 -13.499 1.00 13.12 C ATOM 587 C LEU A 59 22.079 6.273 -12.400 1.00 11.15 C ATOM 588 O LEU A 59 21.594 5.627 -11.472 1.00 15.11 O ATOM 589 CB LEU A 59 20.674 8.227 -13.081 1.00 42.43 C ATOM 590 CG LEU A 59 20.574 9.272 -14.193 1.00 40.22 C ATOM 591 CD1 LEU A 59 19.123 9.491 -14.591 1.00 74.21 C ATOM 592 CD2 LEU A 59 21.211 10.582 -13.753 1.00 44.12 C ATOM 0 H LEU A 59 19.161 6.406 -13.768 1.00 55.23 H new ATOM 0 HA LEU A 59 21.790 6.953 -14.405 1.00 13.12 H new ATOM 0 HB2 LEU A 59 19.686 8.102 -12.638 1.00 42.43 H new ATOM 0 HB3 LEU A 59 21.327 8.618 -12.300 1.00 42.43 H new ATOM 0 HG LEU A 59 21.116 8.901 -15.063 1.00 40.22 H new ATOM 0 HD11 LEU A 59 19.072 10.238 -15.383 1.00 74.21 H new ATOM 0 HD12 LEU A 59 18.698 8.553 -14.948 1.00 74.21 H new ATOM 0 HD13 LEU A 59 18.557 9.839 -13.727 1.00 74.21 H new ATOM 0 HD21 LEU A 59 21.131 11.314 -14.557 1.00 44.12 H new ATOM 0 HD22 LEU A 59 20.697 10.957 -12.868 1.00 44.12 H new ATOM 0 HD23 LEU A 59 22.262 10.415 -13.519 1.00 44.12 H new ATOM 604 N GLY A 60 23.382 6.513 -12.510 1.00 1.12 N ATOM 605 CA GLY A 60 24.315 6.012 -11.518 1.00 1.25 C ATOM 606 C GLY A 60 24.995 7.126 -10.746 1.00 52.23 C ATOM 607 O GLY A 60 24.585 8.285 -10.825 1.00 23.04 O ATOM 0 H GLY A 60 23.808 7.046 -13.269 1.00 1.12 H new ATOM 0 HA2 GLY A 60 23.785 5.362 -10.821 1.00 1.25 H new ATOM 0 HA3 GLY A 60 25.072 5.402 -12.011 1.00 1.25 H new ATOM 611 N HIS A 61 26.036 6.776 -9.997 1.00 75.12 N ATOM 612 CA HIS A 61 26.773 7.755 -9.207 1.00 50.41 C ATOM 613 C HIS A 61 27.555 8.704 -10.110 1.00 50.33 C ATOM 614 O HIS A 61 27.391 9.922 -10.037 1.00 33.52 O ATOM 615 CB HIS A 61 27.726 7.050 -8.242 1.00 21.11 C ATOM 616 CG HIS A 61 27.417 7.308 -6.799 1.00 44.43 C ATOM 617 ND1 HIS A 61 27.108 8.559 -6.308 1.00 41.22 N ATOM 618 CD2 HIS A 61 27.370 6.467 -5.740 1.00 11.53 C ATOM 619 CE1 HIS A 61 26.885 8.477 -5.009 1.00 24.23 C ATOM 620 NE2 HIS A 61 27.037 7.218 -4.639 1.00 24.01 N ATOM 0 H HIS A 61 26.388 5.822 -9.921 1.00 75.12 H new ATOM 0 HA HIS A 61 26.053 8.338 -8.633 1.00 50.41 H new ATOM 0 HB2 HIS A 61 27.688 5.976 -8.427 1.00 21.11 H new ATOM 0 HB3 HIS A 61 28.746 7.374 -8.450 1.00 21.11 H new ATOM 0 HD2 HIS A 61 27.559 5.404 -5.757 1.00 11.53 H new ATOM 0 HE1 HIS A 61 26.623 9.299 -4.360 1.00 24.23 H new ATOM 0 HE2 HIS A 61 26.925 6.861 -3.690 1.00 24.01 H new ATOM 628 N GLU A 62 28.406 8.138 -10.961 1.00 34.14 N ATOM 629 CA GLU A 62 29.214 8.935 -11.876 1.00 73.32 C ATOM 630 C GLU A 62 28.331 9.827 -12.745 1.00 24.22 C ATOM 631 O GLU A 62 28.777 10.859 -13.245 1.00 22.01 O ATOM 632 CB GLU A 62 30.067 8.025 -12.762 1.00 60.13 C ATOM 633 CG GLU A 62 31.562 8.229 -12.583 1.00 60.02 C ATOM 634 CD GLU A 62 32.346 6.937 -12.710 1.00 4.54 C ATOM 635 OE1 GLU A 62 32.035 5.980 -11.971 1.00 34.02 O ATOM 636 OE2 GLU A 62 33.272 6.884 -13.546 1.00 54.05 O ATOM 0 H GLU A 62 28.553 7.131 -11.035 1.00 34.14 H new ATOM 0 HA GLU A 62 29.870 9.571 -11.282 1.00 73.32 H new ATOM 0 HB2 GLU A 62 29.822 6.986 -12.543 1.00 60.13 H new ATOM 0 HB3 GLU A 62 29.807 8.201 -13.806 1.00 60.13 H new ATOM 0 HG2 GLU A 62 31.919 8.941 -13.327 1.00 60.02 H new ATOM 0 HG3 GLU A 62 31.750 8.669 -11.604 1.00 60.02 H new ATOM 643 N GLU A 63 27.078 9.420 -12.919 1.00 70.23 N ATOM 644 CA GLU A 63 26.134 10.181 -13.729 1.00 12.45 C ATOM 645 C GLU A 63 25.576 11.366 -12.944 1.00 23.51 C ATOM 646 O GLU A 63 25.339 12.438 -13.501 1.00 73.14 O ATOM 647 CB GLU A 63 24.989 9.282 -14.198 1.00 35.22 C ATOM 648 CG GLU A 63 24.022 9.972 -15.146 1.00 31.33 C ATOM 649 CD GLU A 63 24.676 10.379 -16.451 1.00 43.25 C ATOM 650 OE1 GLU A 63 25.743 9.818 -16.780 1.00 54.34 O ATOM 651 OE2 GLU A 63 24.123 11.259 -17.144 1.00 31.40 O ATOM 0 H GLU A 63 26.693 8.568 -12.510 1.00 70.23 H new ATOM 0 HA GLU A 63 26.667 10.562 -14.600 1.00 12.45 H new ATOM 0 HB2 GLU A 63 25.406 8.405 -14.693 1.00 35.22 H new ATOM 0 HB3 GLU A 63 24.439 8.925 -13.327 1.00 35.22 H new ATOM 0 HG2 GLU A 63 23.186 9.305 -15.355 1.00 31.33 H new ATOM 0 HG3 GLU A 63 23.610 10.856 -14.659 1.00 31.33 H new ATOM 658 N LEU A 64 25.369 11.164 -11.647 1.00 63.44 N ATOM 659 CA LEU A 64 24.839 12.214 -10.785 1.00 20.45 C ATOM 660 C LEU A 64 25.845 13.350 -10.629 1.00 34.12 C ATOM 661 O LEU A 64 25.467 14.512 -10.480 1.00 13.21 O ATOM 662 CB LEU A 64 24.482 11.641 -9.412 1.00 4.14 C ATOM 663 CG LEU A 64 23.105 10.988 -9.294 1.00 70.41 C ATOM 664 CD1 LEU A 64 22.999 10.196 -8.000 1.00 74.52 C ATOM 665 CD2 LEU A 64 22.008 12.039 -9.370 1.00 14.25 C ATOM 0 H LEU A 64 25.560 10.283 -11.170 1.00 63.44 H new ATOM 0 HA LEU A 64 23.938 12.613 -11.251 1.00 20.45 H new ATOM 0 HB2 LEU A 64 25.236 10.902 -9.142 1.00 4.14 H new ATOM 0 HB3 LEU A 64 24.545 12.444 -8.678 1.00 4.14 H new ATOM 0 HG LEU A 64 22.978 10.299 -10.129 1.00 70.41 H new ATOM 0 HD11 LEU A 64 22.012 9.738 -7.933 1.00 74.52 H new ATOM 0 HD12 LEU A 64 23.762 9.417 -7.986 1.00 74.52 H new ATOM 0 HD13 LEU A 64 23.147 10.864 -7.151 1.00 74.52 H new ATOM 0 HD21 LEU A 64 21.035 11.556 -9.284 1.00 14.25 H new ATOM 0 HD22 LEU A 64 22.131 12.753 -8.556 1.00 14.25 H new ATOM 0 HD23 LEU A 64 22.071 12.562 -10.324 1.00 14.25 H new ATOM 677 N LYS A 65 27.128 13.007 -10.666 1.00 73.21 N ATOM 678 CA LYS A 65 28.189 13.997 -10.533 1.00 3.32 C ATOM 679 C LYS A 65 28.150 14.996 -11.685 1.00 72.34 C ATOM 680 O LYS A 65 28.345 16.194 -11.486 1.00 40.32 O ATOM 681 CB LYS A 65 29.555 13.308 -10.487 1.00 41.45 C ATOM 682 CG LYS A 65 29.768 12.462 -9.245 1.00 23.34 C ATOM 683 CD LYS A 65 31.244 12.197 -8.996 1.00 51.35 C ATOM 684 CE LYS A 65 31.458 11.376 -7.734 1.00 44.22 C ATOM 685 NZ LYS A 65 32.283 12.106 -6.732 1.00 22.44 N ATOM 0 H LYS A 65 27.458 12.050 -10.787 1.00 73.21 H new ATOM 0 HA LYS A 65 28.031 14.539 -9.601 1.00 3.32 H new ATOM 0 HB2 LYS A 65 29.664 12.677 -11.369 1.00 41.45 H new ATOM 0 HB3 LYS A 65 30.337 14.066 -10.538 1.00 41.45 H new ATOM 0 HG2 LYS A 65 29.338 12.968 -8.381 1.00 23.34 H new ATOM 0 HG3 LYS A 65 29.241 11.514 -9.355 1.00 23.34 H new ATOM 0 HD2 LYS A 65 31.669 11.670 -9.850 1.00 51.35 H new ATOM 0 HD3 LYS A 65 31.775 13.145 -8.909 1.00 51.35 H new ATOM 0 HE2 LYS A 65 30.492 11.125 -7.296 1.00 44.22 H new ATOM 0 HE3 LYS A 65 31.946 10.436 -7.991 1.00 44.22 H new ATOM 0 HZ1 LYS A 65 32.406 11.514 -5.886 1.00 22.44 H new ATOM 0 HZ2 LYS A 65 33.214 12.324 -7.141 1.00 22.44 H new ATOM 0 HZ3 LYS A 65 31.805 12.991 -6.468 1.00 22.44 H new ATOM 699 N GLN A 66 27.895 14.493 -12.889 1.00 53.21 N ATOM 700 CA GLN A 66 27.829 15.342 -14.073 1.00 11.44 C ATOM 701 C GLN A 66 26.452 15.985 -14.205 1.00 43.35 C ATOM 702 O GLN A 66 26.260 16.906 -15.000 1.00 54.24 O ATOM 703 CB GLN A 66 28.148 14.529 -15.328 1.00 45.21 C ATOM 704 CG GLN A 66 29.191 15.178 -16.224 1.00 52.24 C ATOM 705 CD GLN A 66 29.308 14.495 -17.573 1.00 13.32 C ATOM 706 OE1 GLN A 66 29.206 15.138 -18.618 1.00 53.10 O ATOM 707 NE2 GLN A 66 29.523 13.185 -17.556 1.00 42.14 N ATOM 0 H GLN A 66 27.731 13.503 -13.070 1.00 53.21 H new ATOM 0 HA GLN A 66 28.571 16.133 -13.964 1.00 11.44 H new ATOM 0 HB2 GLN A 66 28.500 13.541 -15.031 1.00 45.21 H new ATOM 0 HB3 GLN A 66 27.231 14.382 -15.899 1.00 45.21 H new ATOM 0 HG2 GLN A 66 28.934 16.227 -16.373 1.00 52.24 H new ATOM 0 HG3 GLN A 66 30.159 15.155 -15.724 1.00 52.24 H new ATOM 0 HE21 GLN A 66 29.601 12.692 -16.666 1.00 42.14 H new ATOM 0 HE22 GLN A 66 29.610 12.671 -18.433 1.00 42.14 H new ATOM 716 N LEU A 67 25.498 15.494 -13.423 1.00 53.20 N ATOM 717 CA LEU A 67 24.137 16.021 -13.453 1.00 65.32 C ATOM 718 C LEU A 67 24.079 17.413 -12.834 1.00 53.41 C ATOM 719 O LEU A 67 23.179 18.198 -13.131 1.00 1.34 O ATOM 720 CB LEU A 67 23.189 15.079 -12.710 1.00 15.13 C ATOM 721 CG LEU A 67 22.106 14.411 -13.557 1.00 73.44 C ATOM 722 CD1 LEU A 67 21.174 13.588 -12.681 1.00 70.32 C ATOM 723 CD2 LEU A 67 21.322 15.454 -14.340 1.00 73.45 C ATOM 0 H LEU A 67 25.641 14.732 -12.760 1.00 53.20 H new ATOM 0 HA LEU A 67 23.824 16.094 -14.495 1.00 65.32 H new ATOM 0 HB2 LEU A 67 23.783 14.299 -12.235 1.00 15.13 H new ATOM 0 HB3 LEU A 67 22.703 15.640 -11.912 1.00 15.13 H new ATOM 0 HG LEU A 67 22.590 13.740 -14.267 1.00 73.44 H new ATOM 0 HD11 LEU A 67 20.410 13.120 -13.302 1.00 70.32 H new ATOM 0 HD12 LEU A 67 21.746 12.816 -12.166 1.00 70.32 H new ATOM 0 HD13 LEU A 67 20.697 14.237 -11.946 1.00 70.32 H new ATOM 0 HD21 LEU A 67 20.555 14.960 -14.937 1.00 73.45 H new ATOM 0 HD22 LEU A 67 20.850 16.150 -13.647 1.00 73.45 H new ATOM 0 HD23 LEU A 67 21.999 16.000 -14.998 1.00 73.45 H new ATOM 735 N GLY A 68 25.046 17.714 -11.973 1.00 3.20 N ATOM 736 CA GLY A 68 25.087 19.013 -11.327 1.00 43.12 C ATOM 737 C GLY A 68 25.025 18.912 -9.816 1.00 72.41 C ATOM 738 O GLY A 68 24.711 19.888 -9.134 1.00 74.24 O ATOM 0 H GLY A 68 25.802 17.081 -11.711 1.00 3.20 H new ATOM 0 HA2 GLY A 68 26.002 19.530 -11.616 1.00 43.12 H new ATOM 0 HA3 GLY A 68 24.253 19.618 -11.682 1.00 43.12 H new ATOM 742 N ILE A 69 25.323 17.728 -9.291 1.00 72.24 N ATOM 743 CA ILE A 69 25.298 17.503 -7.851 1.00 43.05 C ATOM 744 C ILE A 69 26.709 17.499 -7.272 1.00 34.14 C ATOM 745 O ILE A 69 27.529 16.647 -7.613 1.00 33.31 O ATOM 746 CB ILE A 69 24.607 16.172 -7.501 1.00 64.12 C ATOM 747 CG1 ILE A 69 23.239 16.088 -8.181 1.00 22.10 C ATOM 748 CG2 ILE A 69 24.465 16.030 -5.993 1.00 63.32 C ATOM 749 CD1 ILE A 69 22.481 14.819 -7.859 1.00 3.12 C ATOM 0 H ILE A 69 25.584 16.910 -9.841 1.00 72.24 H new ATOM 0 HA ILE A 69 24.730 18.323 -7.412 1.00 43.05 H new ATOM 0 HB ILE A 69 25.224 15.352 -7.867 1.00 64.12 H new ATOM 0 HG12 ILE A 69 22.639 16.946 -7.879 1.00 22.10 H new ATOM 0 HG13 ILE A 69 23.374 16.157 -9.260 1.00 22.10 H new ATOM 0 HG21 ILE A 69 23.975 15.084 -5.761 1.00 63.32 H new ATOM 0 HG22 ILE A 69 25.452 16.050 -5.531 1.00 63.32 H new ATOM 0 HG23 ILE A 69 23.866 16.854 -5.605 1.00 63.32 H new ATOM 0 HD11 ILE A 69 21.521 14.828 -8.375 1.00 3.12 H new ATOM 0 HD12 ILE A 69 23.061 13.956 -8.186 1.00 3.12 H new ATOM 0 HD13 ILE A 69 22.314 14.758 -6.784 1.00 3.12 H new ATOM 761 N SER A 70 26.983 18.456 -6.391 1.00 45.14 N ATOM 762 CA SER A 70 28.296 18.564 -5.765 1.00 13.54 C ATOM 763 C SER A 70 28.252 18.066 -4.323 1.00 62.24 C ATOM 764 O SER A 70 29.287 17.771 -3.726 1.00 33.42 O ATOM 765 CB SER A 70 28.783 20.014 -5.800 1.00 41.21 C ATOM 766 OG SER A 70 29.657 20.232 -6.894 1.00 62.31 O ATOM 0 H SER A 70 26.314 19.167 -6.095 1.00 45.14 H new ATOM 0 HA SER A 70 28.992 17.940 -6.326 1.00 13.54 H new ATOM 0 HB2 SER A 70 27.928 20.686 -5.874 1.00 41.21 H new ATOM 0 HB3 SER A 70 29.296 20.251 -4.868 1.00 41.21 H new ATOM 0 HG SER A 70 29.953 21.166 -6.895 1.00 62.31 H new ATOM 772 N ALA A 71 27.047 17.975 -3.772 1.00 34.34 N ATOM 773 CA ALA A 71 26.867 17.510 -2.402 1.00 14.22 C ATOM 774 C ALA A 71 26.921 15.988 -2.327 1.00 12.14 C ATOM 775 O ALA A 71 25.911 15.310 -2.518 1.00 71.33 O ATOM 776 CB ALA A 71 25.548 18.022 -1.840 1.00 24.30 C ATOM 0 H ALA A 71 26.181 18.217 -4.253 1.00 34.34 H new ATOM 0 HA ALA A 71 27.684 17.906 -1.800 1.00 14.22 H new ATOM 0 HB1 ALA A 71 25.426 17.667 -0.817 1.00 24.30 H new ATOM 0 HB2 ALA A 71 25.547 19.112 -1.849 1.00 24.30 H new ATOM 0 HB3 ALA A 71 24.724 17.654 -2.452 1.00 24.30 H new ATOM 782 N THR A 72 28.107 15.456 -2.047 1.00 75.31 N ATOM 783 CA THR A 72 28.293 14.014 -1.949 1.00 32.44 C ATOM 784 C THR A 72 27.263 13.389 -1.015 1.00 33.33 C ATOM 785 O THR A 72 26.718 12.323 -1.300 1.00 14.23 O ATOM 786 CB THR A 72 29.705 13.663 -1.445 1.00 24.33 C ATOM 787 OG1 THR A 72 30.686 14.397 -2.186 1.00 24.31 O ATOM 788 CG2 THR A 72 29.973 12.171 -1.579 1.00 12.14 C ATOM 0 H THR A 72 28.953 16.002 -1.884 1.00 75.31 H new ATOM 0 HA THR A 72 28.162 13.610 -2.953 1.00 32.44 H new ATOM 0 HB THR A 72 29.768 13.934 -0.391 1.00 24.33 H new ATOM 0 HG1 THR A 72 31.581 14.170 -1.858 1.00 24.31 H new ATOM 0 HG21 THR A 72 30.976 11.948 -1.217 1.00 12.14 H new ATOM 0 HG22 THR A 72 29.243 11.616 -0.990 1.00 12.14 H new ATOM 0 HG23 THR A 72 29.892 11.879 -2.626 1.00 12.14 H new ATOM 796 N GLY A 73 27.000 14.059 0.103 1.00 53.41 N ATOM 797 CA GLY A 73 26.035 13.554 1.062 1.00 55.24 C ATOM 798 C GLY A 73 24.636 13.466 0.485 1.00 54.44 C ATOM 799 O GLY A 73 23.833 12.634 0.908 1.00 55.31 O ATOM 0 H GLY A 73 27.438 14.943 0.362 1.00 53.41 H new ATOM 0 HA2 GLY A 73 26.347 12.566 1.402 1.00 55.24 H new ATOM 0 HA3 GLY A 73 26.023 14.203 1.937 1.00 55.24 H new ATOM 803 N HIS A 74 24.341 14.328 -0.484 1.00 3.22 N ATOM 804 CA HIS A 74 23.029 14.345 -1.119 1.00 55.12 C ATOM 805 C HIS A 74 22.944 13.292 -2.220 1.00 43.55 C ATOM 806 O HIS A 74 21.966 12.551 -2.310 1.00 54.11 O ATOM 807 CB HIS A 74 22.736 15.730 -1.698 1.00 25.11 C ATOM 808 CG HIS A 74 22.761 16.824 -0.675 1.00 72.31 C ATOM 809 ND1 HIS A 74 22.581 18.154 -0.991 1.00 73.22 N ATOM 810 CD2 HIS A 74 22.944 16.779 0.665 1.00 32.43 C ATOM 811 CE1 HIS A 74 22.654 18.880 0.110 1.00 33.41 C ATOM 812 NE2 HIS A 74 22.873 18.069 1.130 1.00 60.04 N ATOM 0 H HIS A 74 24.994 15.023 -0.846 1.00 3.22 H new ATOM 0 HA HIS A 74 22.283 14.112 -0.359 1.00 55.12 H new ATOM 0 HB2 HIS A 74 23.468 15.953 -2.474 1.00 25.11 H new ATOM 0 HB3 HIS A 74 21.757 15.715 -2.178 1.00 25.11 H new ATOM 0 HD2 HIS A 74 23.114 15.893 1.259 1.00 32.43 H new ATOM 0 HE1 HIS A 74 22.552 19.954 0.167 1.00 33.41 H new ATOM 0 HE2 HIS A 74 22.973 18.355 2.104 1.00 60.04 H new ATOM 820 N ARG A 75 23.976 13.234 -3.056 1.00 72.24 N ATOM 821 CA ARG A 75 24.017 12.274 -4.153 1.00 21.54 C ATOM 822 C ARG A 75 23.754 10.858 -3.646 1.00 41.40 C ATOM 823 O ARG A 75 22.932 10.130 -4.203 1.00 42.40 O ATOM 824 CB ARG A 75 25.373 12.330 -4.858 1.00 4.41 C ATOM 825 CG ARG A 75 25.403 11.586 -6.183 1.00 13.13 C ATOM 826 CD ARG A 75 26.669 11.894 -6.967 1.00 30.44 C ATOM 827 NE ARG A 75 27.874 11.634 -6.184 1.00 21.34 N ATOM 828 CZ ARG A 75 28.495 12.560 -5.462 1.00 24.22 C ATOM 829 NH1 ARG A 75 28.027 13.800 -5.424 1.00 23.45 N ATOM 830 NH2 ARG A 75 29.587 12.246 -4.776 1.00 1.11 N ATOM 0 H ARG A 75 24.794 13.840 -2.995 1.00 72.24 H new ATOM 0 HA ARG A 75 23.234 12.539 -4.864 1.00 21.54 H new ATOM 0 HB2 ARG A 75 25.640 13.373 -5.031 1.00 4.41 H new ATOM 0 HB3 ARG A 75 26.133 11.911 -4.199 1.00 4.41 H new ATOM 0 HG2 ARG A 75 25.339 10.513 -6.001 1.00 13.13 H new ATOM 0 HG3 ARG A 75 24.531 11.861 -6.776 1.00 13.13 H new ATOM 0 HD2 ARG A 75 26.689 11.291 -7.875 1.00 30.44 H new ATOM 0 HD3 ARG A 75 26.657 12.938 -7.279 1.00 30.44 H new ATOM 0 HE ARG A 75 28.260 10.690 -6.192 1.00 21.34 H new ATOM 0 HH11 ARG A 75 27.188 14.045 -5.950 1.00 23.45 H new ATOM 0 HH12 ARG A 75 28.506 14.509 -4.869 1.00 23.45 H new ATOM 0 HH21 ARG A 75 29.950 11.293 -4.803 1.00 1.11 H new ATOM 0 HH22 ARG A 75 30.063 12.958 -4.222 1.00 1.11 H new ATOM 844 N LYS A 76 24.458 10.475 -2.586 1.00 60.45 N ATOM 845 CA LYS A 76 24.301 9.148 -2.003 1.00 64.51 C ATOM 846 C LYS A 76 22.905 8.974 -1.413 1.00 64.34 C ATOM 847 O LYS A 76 22.435 7.851 -1.228 1.00 3.13 O ATOM 848 CB LYS A 76 25.357 8.917 -0.919 1.00 72.52 C ATOM 849 CG LYS A 76 26.783 9.090 -1.412 1.00 50.31 C ATOM 850 CD LYS A 76 27.762 9.209 -0.256 1.00 51.21 C ATOM 851 CE LYS A 76 27.747 7.964 0.617 1.00 21.11 C ATOM 852 NZ LYS A 76 29.079 7.299 0.658 1.00 50.13 N ATOM 0 H LYS A 76 25.143 11.065 -2.113 1.00 60.45 H new ATOM 0 HA LYS A 76 24.435 8.412 -2.796 1.00 64.51 H new ATOM 0 HB2 LYS A 76 25.179 9.610 -0.097 1.00 72.52 H new ATOM 0 HB3 LYS A 76 25.240 7.910 -0.518 1.00 72.52 H new ATOM 0 HG2 LYS A 76 27.058 8.241 -2.037 1.00 50.31 H new ATOM 0 HG3 LYS A 76 26.847 9.980 -2.038 1.00 50.31 H new ATOM 0 HD2 LYS A 76 28.768 9.370 -0.645 1.00 51.21 H new ATOM 0 HD3 LYS A 76 27.510 10.081 0.347 1.00 51.21 H new ATOM 0 HE2 LYS A 76 27.444 8.234 1.629 1.00 21.11 H new ATOM 0 HE3 LYS A 76 27.003 7.264 0.238 1.00 21.11 H new ATOM 0 HZ1 LYS A 76 29.027 6.455 1.263 1.00 50.13 H new ATOM 0 HZ2 LYS A 76 29.357 7.019 -0.304 1.00 50.13 H new ATOM 0 HZ3 LYS A 76 29.785 7.959 1.044 1.00 50.13 H new ATOM 866 N ARG A 77 22.248 10.091 -1.122 1.00 54.24 N ATOM 867 CA ARG A 77 20.905 10.062 -0.554 1.00 63.42 C ATOM 868 C ARG A 77 19.867 9.754 -1.629 1.00 34.21 C ATOM 869 O ARG A 77 18.773 9.274 -1.329 1.00 52.13 O ATOM 870 CB ARG A 77 20.582 11.399 0.115 1.00 71.15 C ATOM 871 CG ARG A 77 19.866 11.256 1.448 1.00 65.11 C ATOM 872 CD ARG A 77 20.325 12.311 2.442 1.00 24.13 C ATOM 873 NE ARG A 77 21.599 11.959 3.065 1.00 53.11 N ATOM 874 CZ ARG A 77 21.729 11.011 3.986 1.00 2.23 C ATOM 875 NH1 ARG A 77 20.670 10.324 4.390 1.00 74.34 N ATOM 876 NH2 ARG A 77 22.922 10.749 4.506 1.00 14.00 N ATOM 0 H ARG A 77 22.623 11.028 -1.270 1.00 54.24 H new ATOM 0 HA ARG A 77 20.871 9.272 0.196 1.00 63.42 H new ATOM 0 HB2 ARG A 77 21.509 11.952 0.267 1.00 71.15 H new ATOM 0 HB3 ARG A 77 19.963 11.992 -0.558 1.00 71.15 H new ATOM 0 HG2 ARG A 77 18.790 11.342 1.296 1.00 65.11 H new ATOM 0 HG3 ARG A 77 20.052 10.263 1.858 1.00 65.11 H new ATOM 0 HD2 ARG A 77 20.423 13.270 1.933 1.00 24.13 H new ATOM 0 HD3 ARG A 77 19.566 12.436 3.214 1.00 24.13 H new ATOM 0 HE ARG A 77 22.434 12.469 2.777 1.00 53.11 H new ATOM 0 HH11 ARG A 77 19.752 10.523 3.993 1.00 74.34 H new ATOM 0 HH12 ARG A 77 20.774 9.597 5.098 1.00 74.34 H new ATOM 0 HH21 ARG A 77 23.739 11.276 4.198 1.00 14.00 H new ATOM 0 HH22 ARG A 77 23.021 10.021 5.213 1.00 14.00 H new ATOM 890 N ILE A 78 20.217 10.033 -2.880 1.00 14.32 N ATOM 891 CA ILE A 78 19.315 9.786 -3.998 1.00 61.21 C ATOM 892 C ILE A 78 19.389 8.332 -4.453 1.00 3.04 C ATOM 893 O ILE A 78 18.373 7.640 -4.524 1.00 71.31 O ATOM 894 CB ILE A 78 19.636 10.703 -5.193 1.00 72.54 C ATOM 895 CG1 ILE A 78 19.780 12.153 -4.727 1.00 71.25 C ATOM 896 CG2 ILE A 78 18.553 10.587 -6.255 1.00 74.33 C ATOM 897 CD1 ILE A 78 18.585 12.659 -3.950 1.00 40.33 C ATOM 0 H ILE A 78 21.118 10.430 -3.145 1.00 14.32 H new ATOM 0 HA ILE A 78 18.307 10.003 -3.644 1.00 61.21 H new ATOM 0 HB ILE A 78 20.583 10.387 -5.631 1.00 72.54 H new ATOM 0 HG12 ILE A 78 20.671 12.239 -4.105 1.00 71.25 H new ATOM 0 HG13 ILE A 78 19.935 12.792 -5.596 1.00 71.25 H new ATOM 0 HG21 ILE A 78 18.794 11.241 -7.093 1.00 74.33 H new ATOM 0 HG22 ILE A 78 18.495 9.556 -6.604 1.00 74.33 H new ATOM 0 HG23 ILE A 78 17.593 10.881 -5.830 1.00 74.33 H new ATOM 0 HD11 ILE A 78 18.756 13.693 -3.652 1.00 40.33 H new ATOM 0 HD12 ILE A 78 17.694 12.605 -4.576 1.00 40.33 H new ATOM 0 HD13 ILE A 78 18.442 12.044 -3.062 1.00 40.33 H new ATOM 909 N LEU A 79 20.599 7.874 -4.757 1.00 55.33 N ATOM 910 CA LEU A 79 20.807 6.501 -5.203 1.00 52.03 C ATOM 911 C LEU A 79 20.327 5.508 -4.150 1.00 23.32 C ATOM 912 O LEU A 79 19.785 4.452 -4.479 1.00 0.54 O ATOM 913 CB LEU A 79 22.286 6.262 -5.510 1.00 3.42 C ATOM 914 CG LEU A 79 22.825 6.927 -6.777 1.00 50.21 C ATOM 915 CD1 LEU A 79 24.255 7.399 -6.566 1.00 22.22 C ATOM 916 CD2 LEU A 79 22.746 5.969 -7.957 1.00 1.13 C ATOM 0 H LEU A 79 21.450 8.433 -4.703 1.00 55.33 H new ATOM 0 HA LEU A 79 20.225 6.348 -6.112 1.00 52.03 H new ATOM 0 HB2 LEU A 79 22.874 6.613 -4.662 1.00 3.42 H new ATOM 0 HB3 LEU A 79 22.451 5.187 -5.590 1.00 3.42 H new ATOM 0 HG LEU A 79 22.207 7.797 -6.999 1.00 50.21 H new ATOM 0 HD11 LEU A 79 24.621 7.869 -7.478 1.00 22.22 H new ATOM 0 HD12 LEU A 79 24.283 8.120 -5.749 1.00 22.22 H new ATOM 0 HD13 LEU A 79 24.887 6.546 -6.319 1.00 22.22 H new ATOM 0 HD21 LEU A 79 23.134 6.459 -8.850 1.00 1.13 H new ATOM 0 HD22 LEU A 79 23.340 5.080 -7.744 1.00 1.13 H new ATOM 0 HD23 LEU A 79 21.708 5.681 -8.123 1.00 1.13 H new ATOM 928 N ARG A 80 20.529 5.854 -2.883 1.00 21.54 N ATOM 929 CA ARG A 80 20.117 4.993 -1.781 1.00 35.33 C ATOM 930 C ARG A 80 18.606 4.780 -1.794 1.00 34.44 C ATOM 931 O ARG A 80 18.101 3.800 -1.244 1.00 23.54 O ATOM 932 CB ARG A 80 20.545 5.599 -0.443 1.00 42.43 C ATOM 933 CG ARG A 80 20.141 4.765 0.761 1.00 4.13 C ATOM 934 CD ARG A 80 20.700 5.343 2.052 1.00 44.20 C ATOM 935 NE ARG A 80 19.649 5.627 3.025 1.00 30.11 N ATOM 936 CZ ARG A 80 19.873 5.779 4.326 1.00 71.24 C ATOM 937 NH1 ARG A 80 21.104 5.675 4.806 1.00 2.22 N ATOM 938 NH2 ARG A 80 18.864 6.035 5.148 1.00 12.52 N ATOM 0 H ARG A 80 20.975 6.724 -2.594 1.00 21.54 H new ATOM 0 HA ARG A 80 20.605 4.027 -1.907 1.00 35.33 H new ATOM 0 HB2 ARG A 80 21.628 5.724 -0.441 1.00 42.43 H new ATOM 0 HB3 ARG A 80 20.109 6.593 -0.348 1.00 42.43 H new ATOM 0 HG2 ARG A 80 19.054 4.717 0.823 1.00 4.13 H new ATOM 0 HG3 ARG A 80 20.499 3.743 0.634 1.00 4.13 H new ATOM 0 HD2 ARG A 80 21.414 4.642 2.484 1.00 44.20 H new ATOM 0 HD3 ARG A 80 21.247 6.260 1.832 1.00 44.20 H new ATOM 0 HE ARG A 80 18.690 5.713 2.688 1.00 30.11 H new ATOM 0 HH11 ARG A 80 21.882 5.478 4.176 1.00 2.22 H new ATOM 0 HH12 ARG A 80 21.273 5.792 5.805 1.00 2.22 H new ATOM 0 HH21 ARG A 80 17.915 6.115 4.782 1.00 12.52 H new ATOM 0 HH22 ARG A 80 19.037 6.152 6.147 1.00 12.52 H new ATOM 952 N LEU A 81 17.889 5.703 -2.424 1.00 54.21 N ATOM 953 CA LEU A 81 16.435 5.617 -2.509 1.00 12.23 C ATOM 954 C LEU A 81 16.005 4.907 -3.788 1.00 72.40 C ATOM 955 O LEU A 81 14.991 4.208 -3.812 1.00 31.41 O ATOM 956 CB LEU A 81 15.818 7.016 -2.457 1.00 34.15 C ATOM 957 CG LEU A 81 14.296 7.073 -2.322 1.00 14.42 C ATOM 958 CD1 LEU A 81 13.894 7.205 -0.861 1.00 54.20 C ATOM 959 CD2 LEU A 81 13.731 8.227 -3.138 1.00 60.34 C ATOM 0 H LEU A 81 18.290 6.520 -2.884 1.00 54.21 H new ATOM 0 HA LEU A 81 16.080 5.038 -1.657 1.00 12.23 H new ATOM 0 HB2 LEU A 81 16.258 7.554 -1.617 1.00 34.15 H new ATOM 0 HB3 LEU A 81 16.103 7.551 -3.363 1.00 34.15 H new ATOM 0 HG LEU A 81 13.881 6.142 -2.709 1.00 14.42 H new ATOM 0 HD11 LEU A 81 12.807 7.244 -0.785 1.00 54.20 H new ATOM 0 HD12 LEU A 81 14.266 6.346 -0.302 1.00 54.20 H new ATOM 0 HD13 LEU A 81 14.320 8.119 -0.448 1.00 54.20 H new ATOM 0 HD21 LEU A 81 12.647 8.252 -3.030 1.00 60.34 H new ATOM 0 HD22 LEU A 81 14.153 9.166 -2.781 1.00 60.34 H new ATOM 0 HD23 LEU A 81 13.988 8.090 -4.188 1.00 60.34 H new ATOM 971 N LEU A 82 16.783 5.088 -4.849 1.00 52.13 N ATOM 972 CA LEU A 82 16.484 4.462 -6.133 1.00 2.31 C ATOM 973 C LEU A 82 16.450 2.943 -6.003 1.00 62.11 C ATOM 974 O LEU A 82 15.620 2.277 -6.620 1.00 74.22 O ATOM 975 CB LEU A 82 17.524 4.873 -7.177 1.00 53.31 C ATOM 976 CG LEU A 82 17.008 5.043 -8.607 1.00 3.04 C ATOM 977 CD1 LEU A 82 18.153 5.374 -9.551 1.00 44.21 C ATOM 978 CD2 LEU A 82 16.283 3.786 -9.065 1.00 1.12 C ATOM 0 H LEU A 82 17.626 5.663 -4.846 1.00 52.13 H new ATOM 0 HA LEU A 82 15.500 4.803 -6.455 1.00 2.31 H new ATOM 0 HB2 LEU A 82 17.975 5.813 -6.861 1.00 53.31 H new ATOM 0 HB3 LEU A 82 18.317 4.125 -7.185 1.00 53.31 H new ATOM 0 HG LEU A 82 16.301 5.872 -8.622 1.00 3.04 H new ATOM 0 HD11 LEU A 82 17.767 5.491 -10.564 1.00 44.21 H new ATOM 0 HD12 LEU A 82 18.629 6.302 -9.234 1.00 44.21 H new ATOM 0 HD13 LEU A 82 18.885 4.566 -9.533 1.00 44.21 H new ATOM 0 HD21 LEU A 82 15.923 3.925 -10.084 1.00 1.12 H new ATOM 0 HD22 LEU A 82 16.969 2.939 -9.035 1.00 1.12 H new ATOM 0 HD23 LEU A 82 15.438 3.592 -8.405 1.00 1.12 H new ATOM 990 N GLN A 83 17.357 2.403 -5.195 1.00 71.33 N ATOM 991 CA GLN A 83 17.429 0.962 -4.984 1.00 21.22 C ATOM 992 C GLN A 83 16.177 0.452 -4.278 1.00 71.22 C ATOM 993 O GLN A 83 15.547 -0.508 -4.724 1.00 31.03 O ATOM 994 CB GLN A 83 18.671 0.607 -4.164 1.00 70.02 C ATOM 995 CG GLN A 83 19.881 0.254 -5.015 1.00 34.25 C ATOM 996 CD GLN A 83 20.992 -0.389 -4.209 1.00 45.01 C ATOM 997 OE1 GLN A 83 22.113 0.119 -4.161 1.00 1.14 O ATOM 998 NE2 GLN A 83 20.688 -1.513 -3.571 1.00 60.01 N ATOM 0 H GLN A 83 18.051 2.941 -4.676 1.00 71.33 H new ATOM 0 HA GLN A 83 17.496 0.480 -5.959 1.00 21.22 H new ATOM 0 HB2 GLN A 83 18.924 1.449 -3.519 1.00 70.02 H new ATOM 0 HB3 GLN A 83 18.438 -0.235 -3.512 1.00 70.02 H new ATOM 0 HG2 GLN A 83 19.575 -0.425 -5.811 1.00 34.25 H new ATOM 0 HG3 GLN A 83 20.260 1.157 -5.494 1.00 34.25 H new ATOM 0 HE21 GLN A 83 19.746 -1.899 -3.638 1.00 60.01 H new ATOM 0 HE22 GLN A 83 21.396 -1.991 -3.014 1.00 60.01 H new ATOM 1007 N THR A 84 15.820 1.100 -3.173 1.00 44.05 N ATOM 1008 CA THR A 84 14.645 0.711 -2.405 1.00 54.51 C ATOM 1009 C THR A 84 14.492 -0.805 -2.362 1.00 4.32 C ATOM 1010 O THR A 84 13.811 -1.394 -3.200 1.00 24.22 O ATOM 1011 CB THR A 84 13.361 1.328 -2.992 1.00 11.30 C ATOM 1012 OG1 THR A 84 12.209 0.680 -2.440 1.00 44.32 O ATOM 1013 CG2 THR A 84 13.343 1.201 -4.508 1.00 23.23 C ATOM 0 H THR A 84 16.329 1.897 -2.790 1.00 44.05 H new ATOM 0 HA THR A 84 14.791 1.087 -1.393 1.00 54.51 H new ATOM 0 HB THR A 84 13.341 2.386 -2.732 1.00 11.30 H new ATOM 0 HG1 THR A 84 11.397 1.079 -2.817 1.00 44.32 H new ATOM 0 HG21 THR A 84 12.427 1.644 -4.899 1.00 23.23 H new ATOM 0 HG22 THR A 84 14.205 1.721 -4.927 1.00 23.23 H new ATOM 0 HG23 THR A 84 13.384 0.148 -4.785 1.00 23.23 H new ATOM 1021 N GLY A 85 15.131 -1.431 -1.378 1.00 61.31 N ATOM 1022 CA GLY A 85 15.053 -2.874 -1.244 1.00 22.11 C ATOM 1023 C GLY A 85 13.646 -3.400 -1.446 1.00 31.03 C ATOM 1024 O GLY A 85 12.785 -3.242 -0.579 1.00 50.04 O ATOM 0 H GLY A 85 15.701 -0.965 -0.672 1.00 61.31 H new ATOM 0 HA2 GLY A 85 15.719 -3.340 -1.970 1.00 22.11 H new ATOM 0 HA3 GLY A 85 15.407 -3.164 -0.255 1.00 22.11 H new ATOM 1028 N THR A 86 13.409 -4.027 -2.594 1.00 52.31 N ATOM 1029 CA THR A 86 12.096 -4.575 -2.909 1.00 13.13 C ATOM 1030 C THR A 86 12.007 -6.047 -2.522 1.00 2.34 C ATOM 1031 O THR A 86 11.366 -6.841 -3.209 1.00 41.31 O ATOM 1032 CB THR A 86 11.770 -4.430 -4.407 1.00 45.43 C ATOM 1033 OG1 THR A 86 12.411 -5.472 -5.151 1.00 33.41 O ATOM 1034 CG2 THR A 86 12.224 -3.075 -4.930 1.00 52.04 C ATOM 0 H THR A 86 14.110 -4.168 -3.321 1.00 52.31 H new ATOM 0 HA THR A 86 11.370 -4.005 -2.330 1.00 13.13 H new ATOM 0 HB THR A 86 10.690 -4.507 -4.530 1.00 45.43 H new ATOM 0 HG1 THR A 86 11.992 -6.332 -4.938 1.00 33.41 H new ATOM 0 HG21 THR A 86 11.983 -2.995 -5.990 1.00 52.04 H new ATOM 0 HG22 THR A 86 11.713 -2.284 -4.381 1.00 52.04 H new ATOM 0 HG23 THR A 86 13.301 -2.975 -4.794 1.00 52.04 H new ATOM 1042 N GLU A 87 12.654 -6.403 -1.416 1.00 65.25 N ATOM 1043 CA GLU A 87 12.648 -7.781 -0.939 1.00 11.00 C ATOM 1044 C GLU A 87 12.939 -7.839 0.558 1.00 62.52 C ATOM 1045 O GLU A 87 13.439 -8.844 1.064 1.00 52.41 O ATOM 1046 CB GLU A 87 13.679 -8.614 -1.703 1.00 50.03 C ATOM 1047 CG GLU A 87 15.067 -7.996 -1.722 1.00 61.34 C ATOM 1048 CD GLU A 87 16.162 -9.013 -1.461 1.00 15.32 C ATOM 1049 OE1 GLU A 87 16.531 -9.742 -2.405 1.00 43.31 O ATOM 1050 OE2 GLU A 87 16.648 -9.079 -0.313 1.00 32.53 O ATOM 0 H GLU A 87 13.188 -5.757 -0.835 1.00 65.25 H new ATOM 0 HA GLU A 87 11.655 -8.195 -1.115 1.00 11.00 H new ATOM 0 HB2 GLU A 87 13.738 -9.605 -1.254 1.00 50.03 H new ATOM 0 HB3 GLU A 87 13.336 -8.749 -2.729 1.00 50.03 H new ATOM 0 HG2 GLU A 87 15.237 -7.524 -2.690 1.00 61.34 H new ATOM 0 HG3 GLU A 87 15.121 -7.209 -0.970 1.00 61.34 H new ATOM 1057 N GLU A 88 12.623 -6.755 1.259 1.00 25.11 N ATOM 1058 CA GLU A 88 12.853 -6.683 2.697 1.00 12.23 C ATOM 1059 C GLU A 88 11.895 -5.691 3.352 1.00 44.13 C ATOM 1060 O GLU A 88 11.108 -5.032 2.674 1.00 41.11 O ATOM 1061 CB GLU A 88 14.300 -6.278 2.986 1.00 52.23 C ATOM 1062 CG GLU A 88 14.536 -4.778 2.924 1.00 31.04 C ATOM 1063 CD GLU A 88 14.501 -4.125 4.293 1.00 74.53 C ATOM 1064 OE1 GLU A 88 15.367 -4.454 5.130 1.00 51.22 O ATOM 1065 OE2 GLU A 88 13.606 -3.286 4.526 1.00 51.21 O ATOM 0 H GLU A 88 12.208 -5.916 0.855 1.00 25.11 H new ATOM 0 HA GLU A 88 12.670 -7.672 3.118 1.00 12.23 H new ATOM 0 HB2 GLU A 88 14.579 -6.641 3.975 1.00 52.23 H new ATOM 0 HB3 GLU A 88 14.957 -6.771 2.269 1.00 52.23 H new ATOM 0 HG2 GLU A 88 15.502 -4.585 2.458 1.00 31.04 H new ATOM 0 HG3 GLU A 88 13.778 -4.321 2.288 1.00 31.04 H new ATOM 1072 N GLY A 89 11.969 -5.591 4.676 1.00 62.34 N ATOM 1073 CA GLY A 89 11.104 -4.679 5.400 1.00 1.02 C ATOM 1074 C GLY A 89 11.739 -4.171 6.680 1.00 73.23 C ATOM 1075 O GLY A 89 12.837 -4.590 7.044 1.00 22.15 O ATOM 0 H GLY A 89 12.613 -6.125 5.260 1.00 62.34 H new ATOM 0 HA2 GLY A 89 10.857 -3.832 4.760 1.00 1.02 H new ATOM 0 HA3 GLY A 89 10.167 -5.183 5.638 1.00 1.02 H new ATOM 1079 N SER A 90 11.047 -3.265 7.363 1.00 53.25 N ATOM 1080 CA SER A 90 11.552 -2.695 8.606 1.00 11.20 C ATOM 1081 C SER A 90 12.840 -1.914 8.362 1.00 72.01 C ATOM 1082 O SER A 90 13.476 -2.054 7.316 1.00 11.05 O ATOM 1083 CB SER A 90 11.799 -3.800 9.635 1.00 43.12 C ATOM 1084 OG SER A 90 10.728 -4.727 9.655 1.00 13.11 O ATOM 0 H SER A 90 10.135 -2.910 7.076 1.00 53.25 H new ATOM 0 HA SER A 90 10.800 -2.008 8.994 1.00 11.20 H new ATOM 0 HB2 SER A 90 12.729 -4.319 9.400 1.00 43.12 H new ATOM 0 HB3 SER A 90 11.921 -3.359 10.624 1.00 43.12 H new ATOM 0 HG SER A 90 10.911 -5.424 10.319 1.00 13.11 H new ATOM 1090 N LEU A 91 13.218 -1.091 9.334 1.00 63.32 N ATOM 1091 CA LEU A 91 14.431 -0.287 9.226 1.00 14.13 C ATOM 1092 C LEU A 91 15.256 -0.372 10.506 1.00 30.32 C ATOM 1093 O LEU A 91 16.427 -0.751 10.477 1.00 31.54 O ATOM 1094 CB LEU A 91 14.074 1.171 8.932 1.00 2.31 C ATOM 1095 CG LEU A 91 15.101 1.963 8.121 1.00 72.30 C ATOM 1096 CD1 LEU A 91 16.425 2.039 8.865 1.00 12.33 C ATOM 1097 CD2 LEU A 91 15.294 1.335 6.748 1.00 1.32 C ATOM 0 H LEU A 91 12.703 -0.963 10.205 1.00 63.32 H new ATOM 0 HA LEU A 91 15.028 -0.682 8.404 1.00 14.13 H new ATOM 0 HB2 LEU A 91 13.125 1.191 8.397 1.00 2.31 H new ATOM 0 HB3 LEU A 91 13.916 1.684 9.881 1.00 2.31 H new ATOM 0 HG LEU A 91 14.725 2.977 7.986 1.00 72.30 H new ATOM 0 HD11 LEU A 91 17.143 2.606 8.273 1.00 12.33 H new ATOM 0 HD12 LEU A 91 16.275 2.534 9.825 1.00 12.33 H new ATOM 0 HD13 LEU A 91 16.807 1.032 9.032 1.00 12.33 H new ATOM 0 HD21 LEU A 91 16.028 1.911 6.184 1.00 1.32 H new ATOM 0 HD22 LEU A 91 15.648 0.310 6.863 1.00 1.32 H new ATOM 0 HD23 LEU A 91 14.345 1.333 6.212 1.00 1.32 H new ATOM 1109 N ASP A 92 14.637 -0.019 11.627 1.00 23.45 N ATOM 1110 CA ASP A 92 15.314 -0.059 12.919 1.00 75.21 C ATOM 1111 C ASP A 92 16.484 0.919 12.950 1.00 60.42 C ATOM 1112 O ASP A 92 17.651 0.530 12.901 1.00 61.40 O ATOM 1113 CB ASP A 92 15.808 -1.476 13.216 1.00 1.42 C ATOM 1114 CG ASP A 92 14.784 -2.534 12.857 1.00 14.12 C ATOM 1115 OD1 ASP A 92 13.844 -2.743 13.652 1.00 21.45 O ATOM 1116 OD2 ASP A 92 14.922 -3.153 11.781 1.00 33.24 O ATOM 0 H ASP A 92 13.668 0.298 11.668 1.00 23.45 H new ATOM 0 HA ASP A 92 14.598 0.236 13.686 1.00 75.21 H new ATOM 0 HB2 ASP A 92 16.727 -1.661 12.660 1.00 1.42 H new ATOM 0 HB3 ASP A 92 16.054 -1.557 14.275 1.00 1.42 H new ATOM 1121 N PRO A 93 16.167 2.219 13.032 1.00 51.33 N ATOM 1122 CA PRO A 93 17.178 3.280 13.070 1.00 23.22 C ATOM 1123 C PRO A 93 17.961 3.287 14.379 1.00 14.41 C ATOM 1124 O PRO A 93 17.597 2.604 15.336 1.00 31.51 O ATOM 1125 CB PRO A 93 16.353 4.562 12.933 1.00 64.22 C ATOM 1126 CG PRO A 93 15.004 4.201 13.450 1.00 54.02 C ATOM 1127 CD PRO A 93 14.797 2.755 13.094 1.00 74.15 C ATOM 0 HA PRO A 93 17.929 3.156 12.290 1.00 23.22 H new ATOM 0 HB2 PRO A 93 16.792 5.378 13.507 1.00 64.22 H new ATOM 0 HB3 PRO A 93 16.304 4.892 11.895 1.00 64.22 H new ATOM 0 HG2 PRO A 93 14.947 4.349 14.528 1.00 54.02 H new ATOM 0 HG3 PRO A 93 14.233 4.828 13.001 1.00 54.02 H new ATOM 0 HD2 PRO A 93 14.197 2.239 13.843 1.00 74.15 H new ATOM 0 HD3 PRO A 93 14.279 2.646 12.141 1.00 74.15 H new ATOM 1135 N LYS A 94 19.037 4.066 14.415 1.00 20.40 N ATOM 1136 CA LYS A 94 19.871 4.164 15.607 1.00 12.41 C ATOM 1137 C LYS A 94 20.263 5.613 15.878 1.00 1.31 C ATOM 1138 O LYS A 94 20.113 6.108 16.995 1.00 0.41 O ATOM 1139 CB LYS A 94 21.128 3.306 15.448 1.00 34.21 C ATOM 1140 CG LYS A 94 21.121 2.052 16.306 1.00 14.50 C ATOM 1141 CD LYS A 94 21.678 2.323 17.693 1.00 3.23 C ATOM 1142 CE LYS A 94 22.227 1.056 18.330 1.00 30.35 C ATOM 1143 NZ LYS A 94 21.145 0.087 18.659 1.00 31.04 N ATOM 0 H LYS A 94 19.352 4.639 13.632 1.00 20.40 H new ATOM 0 HA LYS A 94 19.293 3.797 16.455 1.00 12.41 H new ATOM 0 HB2 LYS A 94 21.232 3.020 14.401 1.00 34.21 H new ATOM 0 HB3 LYS A 94 22.002 3.906 15.703 1.00 34.21 H new ATOM 0 HG2 LYS A 94 20.103 1.673 16.390 1.00 14.50 H new ATOM 0 HG3 LYS A 94 21.712 1.275 15.821 1.00 14.50 H new ATOM 0 HD2 LYS A 94 22.468 3.071 17.629 1.00 3.23 H new ATOM 0 HD3 LYS A 94 20.895 2.740 18.326 1.00 3.23 H new ATOM 0 HE2 LYS A 94 22.940 0.588 17.651 1.00 30.35 H new ATOM 0 HE3 LYS A 94 22.773 1.313 19.238 1.00 30.35 H new ATOM 0 HZ1 LYS A 94 21.560 -0.763 19.091 1.00 31.04 H new ATOM 0 HZ2 LYS A 94 20.478 0.525 19.326 1.00 31.04 H new ATOM 0 HZ3 LYS A 94 20.640 -0.178 17.789 1.00 31.04 H new ATOM 1157 N SER A 95 20.765 6.288 14.849 1.00 52.32 N ATOM 1158 CA SER A 95 21.181 7.680 14.977 1.00 55.10 C ATOM 1159 C SER A 95 20.868 8.460 13.703 1.00 20.15 C ATOM 1160 O SER A 95 21.357 8.128 12.623 1.00 3.35 O ATOM 1161 CB SER A 95 22.677 7.761 15.284 1.00 42.11 C ATOM 1162 OG SER A 95 23.179 9.063 15.036 1.00 13.25 O ATOM 0 H SER A 95 20.894 5.894 13.917 1.00 52.32 H new ATOM 0 HA SER A 95 20.624 8.126 15.801 1.00 55.10 H new ATOM 0 HB2 SER A 95 22.853 7.492 16.326 1.00 42.11 H new ATOM 0 HB3 SER A 95 23.217 7.037 14.673 1.00 42.11 H new ATOM 0 HG SER A 95 24.137 9.089 15.241 1.00 13.25 H new ATOM 1168 N ASP A 96 20.050 9.498 13.839 1.00 72.33 N ATOM 1169 CA ASP A 96 19.672 10.327 12.700 1.00 33.31 C ATOM 1170 C ASP A 96 18.808 11.502 13.147 1.00 75.23 C ATOM 1171 O ASP A 96 17.737 11.314 13.724 1.00 30.45 O ATOM 1172 CB ASP A 96 18.922 9.492 11.661 1.00 34.20 C ATOM 1173 CG ASP A 96 18.451 10.321 10.482 1.00 25.01 C ATOM 1174 OD1 ASP A 96 17.331 10.869 10.551 1.00 70.34 O ATOM 1175 OD2 ASP A 96 19.204 10.423 9.491 1.00 23.02 O ATOM 0 H ASP A 96 19.636 9.785 14.726 1.00 72.33 H new ATOM 0 HA ASP A 96 20.583 10.720 12.249 1.00 33.31 H new ATOM 0 HB2 ASP A 96 19.572 8.693 11.303 1.00 34.20 H new ATOM 0 HB3 ASP A 96 18.063 9.016 12.133 1.00 34.20 H new ATOM 1180 N SER A 97 19.280 12.714 12.876 1.00 44.10 N ATOM 1181 CA SER A 97 18.553 13.920 13.254 1.00 5.33 C ATOM 1182 C SER A 97 18.909 15.081 12.330 1.00 10.13 C ATOM 1183 O SER A 97 18.080 15.540 11.545 1.00 11.23 O ATOM 1184 CB SER A 97 18.864 14.295 14.705 1.00 61.42 C ATOM 1185 OG SER A 97 17.858 15.136 15.241 1.00 33.21 O ATOM 0 H SER A 97 20.163 12.887 12.396 1.00 44.10 H new ATOM 0 HA SER A 97 17.486 13.716 13.159 1.00 5.33 H new ATOM 0 HB2 SER A 97 18.946 13.391 15.308 1.00 61.42 H new ATOM 0 HB3 SER A 97 19.829 14.800 14.755 1.00 61.42 H new ATOM 0 HG SER A 97 18.079 15.360 16.169 1.00 33.21 H new ATOM 1191 N ALA A 98 20.148 15.551 12.431 1.00 62.24 N ATOM 1192 CA ALA A 98 20.615 16.656 11.603 1.00 4.35 C ATOM 1193 C ALA A 98 22.090 16.947 11.858 1.00 4.53 C ATOM 1194 O ALA A 98 22.945 16.648 11.025 1.00 53.13 O ATOM 1195 CB ALA A 98 19.778 17.900 11.862 1.00 34.22 C ATOM 0 H ALA A 98 20.846 15.184 13.078 1.00 62.24 H new ATOM 0 HA ALA A 98 20.503 16.367 10.558 1.00 4.35 H new ATOM 0 HB1 ALA A 98 20.138 18.717 11.237 1.00 34.22 H new ATOM 0 HB2 ALA A 98 18.735 17.693 11.623 1.00 34.22 H new ATOM 0 HB3 ALA A 98 19.861 18.182 12.912 1.00 34.22 H new ATOM 1201 N MET A 99 22.382 17.533 13.015 1.00 52.50 N ATOM 1202 CA MET A 99 23.755 17.864 13.379 1.00 54.50 C ATOM 1203 C MET A 99 23.830 18.366 14.817 1.00 13.35 C ATOM 1204 O MET A 99 22.813 18.463 15.504 1.00 61.40 O ATOM 1205 CB MET A 99 24.316 18.923 12.427 1.00 22.44 C ATOM 1206 CG MET A 99 23.394 20.115 12.232 1.00 74.24 C ATOM 1207 SD MET A 99 24.292 21.672 12.089 1.00 74.22 S ATOM 1208 CE MET A 99 24.198 21.956 10.323 1.00 62.22 C ATOM 0 H MET A 99 21.686 17.788 13.716 1.00 52.50 H new ATOM 0 HA MET A 99 24.355 16.958 13.298 1.00 54.50 H new ATOM 0 HB2 MET A 99 25.274 19.274 12.811 1.00 22.44 H new ATOM 0 HB3 MET A 99 24.511 18.462 11.458 1.00 22.44 H new ATOM 0 HG2 MET A 99 22.794 19.962 11.335 1.00 74.24 H new ATOM 0 HG3 MET A 99 22.702 20.175 13.072 1.00 74.24 H new ATOM 0 HE1 MET A 99 24.710 22.886 10.076 1.00 62.22 H new ATOM 0 HE2 MET A 99 24.673 21.129 9.796 1.00 62.22 H new ATOM 0 HE3 MET A 99 23.153 22.026 10.021 1.00 62.22 H new ATOM 1218 N GLU A 100 25.040 18.684 15.266 1.00 10.14 N ATOM 1219 CA GLU A 100 25.246 19.175 16.624 1.00 31.21 C ATOM 1220 C GLU A 100 24.722 18.174 17.650 1.00 71.33 C ATOM 1221 O GLU A 100 24.621 16.980 17.370 1.00 24.45 O ATOM 1222 CB GLU A 100 24.552 20.525 16.813 1.00 50.43 C ATOM 1223 CG GLU A 100 25.044 21.298 18.025 1.00 53.31 C ATOM 1224 CD GLU A 100 26.031 22.390 17.660 1.00 73.02 C ATOM 1225 OE1 GLU A 100 25.582 23.509 17.333 1.00 5.01 O ATOM 1226 OE2 GLU A 100 27.250 22.126 17.700 1.00 24.32 O ATOM 0 H GLU A 100 25.892 18.611 14.710 1.00 10.14 H new ATOM 0 HA GLU A 100 26.318 19.301 16.778 1.00 31.21 H new ATOM 0 HB2 GLU A 100 24.705 21.131 15.920 1.00 50.43 H new ATOM 0 HB3 GLU A 100 23.478 20.362 16.908 1.00 50.43 H new ATOM 0 HG2 GLU A 100 24.191 21.741 18.539 1.00 53.31 H new ATOM 0 HG3 GLU A 100 25.514 20.608 18.725 1.00 53.31 H new TER 1233 GLU A 100