USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=8 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 20 MET CE :methyl -173:sc= -4.12! (180deg=-4.41!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -139:sc= 0.421 (180deg=0.00821) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 84:sc= 1.18 USER MOD Single : A 56 MET CE :methyl -173:sc= 0 (180deg=-0.0783) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 8 -5.983 -21.563 3.520 1.00 0.00 N ATOM 46 CA PRO A 8 -6.609 -20.258 3.651 1.00 0.00 C ATOM 47 C PRO A 8 -5.577 -19.185 4.001 1.00 0.00 C ATOM 48 O PRO A 8 -5.891 -17.996 4.014 1.00 0.00 O ATOM 49 CB PRO A 8 -7.668 -20.436 4.727 1.00 0.00 C ATOM 50 CG PRO A 8 -7.224 -21.632 5.554 1.00 0.00 C ATOM 51 CD PRO A 8 -6.252 -22.445 4.715 1.00 0.00 C ATOM 0 HA PRO A 8 -7.059 -19.913 2.720 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.751 -19.542 5.346 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.649 -20.609 4.285 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.748 -21.302 6.477 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.083 -22.239 5.838 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.336 -22.665 5.264 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.683 -23.401 4.418 1.00 0.00 H new ATOM 52 N GLU A 9 -4.365 -19.644 4.276 1.00 0.00 N ATOM 53 CA GLU A 9 -3.284 -18.739 4.626 1.00 0.00 C ATOM 54 C GLU A 9 -2.854 -17.925 3.403 1.00 0.00 C ATOM 55 O GLU A 9 -2.510 -16.752 3.523 1.00 0.00 O ATOM 56 CB GLU A 9 -2.099 -19.503 5.221 1.00 0.00 C ATOM 57 CG GLU A 9 -2.314 -19.776 6.711 1.00 0.00 C ATOM 58 CD GLU A 9 -3.492 -20.728 6.929 1.00 0.00 C ATOM 59 OE1 GLU A 9 -3.350 -21.943 6.726 1.00 0.00 O ATOM 60 OE2 GLU A 9 -4.585 -20.286 7.308 1.00 0.00 O ATOM 0 H GLU A 9 -4.108 -20.631 4.263 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.648 -18.049 5.387 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.967 -20.446 4.690 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.184 -18.927 5.082 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.409 -20.207 7.140 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.499 -18.837 7.234 1.00 0.00 H new ATOM 61 N TRP A 10 -2.889 -18.584 2.253 1.00 0.00 N ATOM 62 CA TRP A 10 -2.509 -17.938 1.009 1.00 0.00 C ATOM 63 C TRP A 10 -3.611 -16.945 0.635 1.00 0.00 C ATOM 64 O TRP A 10 -3.336 -15.894 0.060 1.00 0.00 O ATOM 65 CB TRP A 10 -2.238 -18.972 -0.085 1.00 0.00 C ATOM 66 CG TRP A 10 -1.682 -18.377 -1.380 1.00 0.00 C ATOM 67 CD1 TRP A 10 -0.402 -18.300 -1.770 1.00 0.00 C ATOM 68 CD2 TRP A 10 -2.401 -17.774 -2.450 1.00 0.00 C ATOM 69 NE1 TRP A 10 -0.284 -17.695 -3.005 1.00 0.00 N ATOM 70 CE2 TRP A 10 -1.566 -17.363 -3.428 1.00 0.00 C ATOM 71 CE3 TRP A 10 -3.792 -17.585 -2.571 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -1.976 -16.734 -4.610 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -4.201 -16.955 -3.753 1.00 0.00 C ATOM 74 CH2 TRP A 10 -3.342 -16.532 -4.760 1.00 0.00 C ATOM 0 H TRP A 10 -3.175 -19.558 2.158 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.574 -17.390 1.129 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.533 -19.711 0.295 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.165 -19.501 -0.309 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.433 -18.666 -1.190 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.583 -17.523 -3.513 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.490 -17.902 -1.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.268 -16.423 -5.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.259 -16.786 -3.892 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.731 -16.053 -5.646 1.00 0.00 H new ATOM 75 N ILE A 11 -4.837 -17.316 0.977 1.00 0.00 N ATOM 76 CA ILE A 11 -5.983 -16.471 0.684 1.00 0.00 C ATOM 77 C ILE A 11 -5.941 -15.232 1.582 1.00 0.00 C ATOM 78 O ILE A 11 -6.279 -14.134 1.145 1.00 0.00 O ATOM 79 CB ILE A 11 -7.282 -17.270 0.801 1.00 0.00 C ATOM 80 CG1 ILE A 11 -7.321 -18.408 -0.222 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.503 -16.354 0.687 1.00 0.00 C ATOM 82 CD1 ILE A 11 -7.743 -17.892 -1.599 1.00 0.00 C ATOM 0 H ILE A 11 -5.061 -18.189 1.454 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.943 -16.120 -0.347 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.314 -17.726 1.791 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.338 -18.875 -0.290 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.017 -19.178 0.111 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.413 -16.948 0.774 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.477 -15.612 1.485 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.490 -15.849 -0.279 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.763 -18.720 -2.307 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.736 -17.448 -1.532 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.031 -17.140 -1.940 1.00 0.00 H new ATOM 83 N TRP A 12 -5.522 -15.453 2.820 1.00 0.00 N ATOM 84 CA TRP A 12 -5.432 -14.368 3.783 1.00 0.00 C ATOM 85 C TRP A 12 -4.289 -13.446 3.351 1.00 0.00 C ATOM 86 O TRP A 12 -4.377 -12.229 3.502 1.00 0.00 O ATOM 87 CB TRP A 12 -5.261 -14.910 5.203 1.00 0.00 C ATOM 88 CG TRP A 12 -5.057 -13.824 6.262 1.00 0.00 C ATOM 89 CD1 TRP A 12 -3.929 -13.508 6.913 1.00 0.00 C ATOM 90 CD2 TRP A 12 -6.017 -12.917 6.786 1.00 0.00 C ATOM 91 NE1 TRP A 12 -4.131 -12.468 7.800 1.00 0.00 N ATOM 92 CE2 TRP A 12 -5.468 -12.100 7.709 1.00 0.00 C ATOM 93 CE3 TRP A 12 -7.384 -12.800 6.454 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -6.162 -11.101 8.402 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -8.078 -11.802 7.147 1.00 0.00 C ATOM 96 CH2 TRP A 12 -7.510 -10.961 8.098 1.00 0.00 C ATOM 0 H TRP A 12 -5.241 -16.366 3.178 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.356 -13.790 3.802 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.140 -15.498 5.465 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.407 -15.587 5.222 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -2.981 -14.004 6.763 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.429 -12.048 8.409 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.859 -13.434 5.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.675 -10.473 9.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.128 -11.676 6.928 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.108 -10.210 8.593 1.00 0.00 H new ATOM 97 N LEU A 13 -3.241 -14.064 2.824 1.00 0.00 N ATOM 98 CA LEU A 13 -2.082 -13.315 2.370 1.00 0.00 C ATOM 99 C LEU A 13 -2.474 -12.456 1.166 1.00 0.00 C ATOM 100 O LEU A 13 -2.095 -11.289 1.082 1.00 0.00 O ATOM 101 CB LEU A 13 -0.908 -14.258 2.096 1.00 0.00 C ATOM 102 CG LEU A 13 0.338 -13.462 1.704 1.00 0.00 C ATOM 103 CD1 LEU A 13 1.565 -13.950 2.479 1.00 0.00 C ATOM 104 CD2 LEU A 13 0.562 -13.502 0.192 1.00 0.00 C ATOM 0 H LEU A 13 -3.171 -15.074 2.702 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.740 -12.635 3.150 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.700 -14.857 2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.170 -14.952 1.297 1.00 0.00 H new ATOM 0 HG LEU A 13 0.177 -12.419 1.977 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.438 -13.368 2.182 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.393 -13.826 3.548 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.739 -15.003 2.259 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.454 -12.928 -0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.693 -14.535 -0.129 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.301 -13.071 -0.315 1.00 0.00 H new ATOM 105 N ALA A 14 -3.229 -13.069 0.264 1.00 0.00 N ATOM 106 CA ALA A 14 -3.676 -12.374 -0.932 1.00 0.00 C ATOM 107 C ALA A 14 -4.606 -11.227 -0.531 1.00 0.00 C ATOM 108 O ALA A 14 -4.559 -10.150 -1.125 1.00 0.00 O ATOM 109 CB ALA A 14 -4.352 -13.370 -1.876 1.00 0.00 C ATOM 0 H ALA A 14 -3.542 -14.037 0.338 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.830 -11.941 -1.465 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.688 -12.850 -2.773 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.642 -14.149 -2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.209 -13.821 -1.376 1.00 0.00 H new ATOM 110 N LEU A 15 -5.427 -11.496 0.471 1.00 0.00 N ATOM 111 CA LEU A 15 -6.366 -10.498 0.957 1.00 0.00 C ATOM 112 C LEU A 15 -5.592 -9.327 1.565 1.00 0.00 C ATOM 113 O LEU A 15 -5.957 -8.169 1.370 1.00 0.00 O ATOM 114 CB LEU A 15 -7.372 -11.133 1.921 1.00 0.00 C ATOM 115 CG LEU A 15 -8.411 -10.102 2.366 1.00 0.00 C ATOM 116 CD1 LEU A 15 -9.827 -10.677 2.272 1.00 0.00 C ATOM 117 CD2 LEU A 15 -8.096 -9.578 3.768 1.00 0.00 C ATOM 0 H LEU A 15 -5.463 -12.390 0.961 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.955 -10.098 0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.869 -11.973 1.436 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.850 -11.531 2.791 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.363 -9.251 1.687 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.547 -9.925 2.594 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -10.036 -10.962 1.241 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.907 -11.554 2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -8.849 -8.847 4.061 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.101 -10.407 4.476 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.113 -9.106 3.768 1.00 0.00 H new ATOM 118 N GLY A 16 -4.534 -9.669 2.286 1.00 0.00 N ATOM 119 CA GLY A 16 -3.704 -8.660 2.922 1.00 0.00 C ATOM 120 C GLY A 16 -3.004 -7.788 1.878 1.00 0.00 C ATOM 121 O GLY A 16 -2.928 -6.571 2.032 1.00 0.00 O ATOM 0 H GLY A 16 -4.233 -10.631 2.444 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.318 -8.035 3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.960 -9.143 3.556 1.00 0.00 H new ATOM 122 N THR A 17 -2.510 -8.446 0.839 1.00 0.00 N ATOM 123 CA THR A 17 -1.820 -7.746 -0.230 1.00 0.00 C ATOM 124 C THR A 17 -2.791 -6.840 -0.989 1.00 0.00 C ATOM 125 O THR A 17 -2.423 -5.743 -1.408 1.00 0.00 O ATOM 126 CB THR A 17 -1.141 -8.791 -1.118 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.344 -9.551 -0.215 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.125 -8.172 -2.080 1.00 0.00 C ATOM 0 H THR A 17 -2.574 -9.456 0.715 1.00 0.00 H new ATOM 0 HA THR A 17 -1.049 -7.083 0.164 1.00 0.00 H new ATOM 0 HB THR A 17 -1.899 -9.329 -1.687 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.327 -8.957 -2.686 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.628 -7.456 -2.730 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.651 -7.661 -1.510 1.00 0.00 H new ATOM 129 N ALA A 18 -4.011 -7.332 -1.143 1.00 0.00 N ATOM 130 CA ALA A 18 -5.037 -6.580 -1.846 1.00 0.00 C ATOM 131 C ALA A 18 -5.446 -5.372 -1.002 1.00 0.00 C ATOM 132 O ALA A 18 -5.705 -4.294 -1.537 1.00 0.00 O ATOM 133 CB ALA A 18 -6.221 -7.500 -2.157 1.00 0.00 C ATOM 0 H ALA A 18 -4.312 -8.242 -0.793 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.655 -6.205 -2.796 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.991 -6.937 -2.684 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.885 -8.327 -2.782 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.631 -7.892 -1.226 1.00 0.00 H new ATOM 134 N LEU A 19 -5.488 -5.590 0.305 1.00 0.00 N ATOM 135 CA LEU A 19 -5.860 -4.531 1.228 1.00 0.00 C ATOM 136 C LEU A 19 -4.798 -3.431 1.191 1.00 0.00 C ATOM 137 O LEU A 19 -5.127 -2.248 1.126 1.00 0.00 O ATOM 138 CB LEU A 19 -6.104 -5.101 2.627 1.00 0.00 C ATOM 139 CG LEU A 19 -6.593 -4.005 3.574 1.00 0.00 C ATOM 140 CD1 LEU A 19 -7.810 -4.474 4.376 1.00 0.00 C ATOM 141 CD2 LEU A 19 -5.460 -3.520 4.482 1.00 0.00 C ATOM 0 H LEU A 19 -5.271 -6.484 0.746 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.803 -4.076 0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.842 -5.902 2.576 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.184 -5.539 3.013 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.913 -3.153 2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.137 -3.675 5.041 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.619 -4.731 3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.541 -5.350 4.966 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.834 -2.741 5.146 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.087 -4.354 5.076 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.651 -3.119 3.872 1.00 0.00 H new ATOM 142 N MET A 20 -3.545 -3.860 1.233 1.00 0.00 N ATOM 143 CA MET A 20 -2.432 -2.928 1.206 1.00 0.00 C ATOM 144 C MET A 20 -2.394 -2.160 -0.118 1.00 0.00 C ATOM 145 O MET A 20 -2.154 -0.954 -0.133 1.00 0.00 O ATOM 146 CB MET A 20 -1.119 -3.691 1.391 1.00 0.00 C ATOM 147 CG MET A 20 -0.942 -4.128 2.847 1.00 0.00 C ATOM 148 SD MET A 20 0.336 -5.371 2.958 1.00 0.00 S ATOM 149 CE MET A 20 1.786 -4.333 2.859 1.00 0.00 C ATOM 0 H MET A 20 -3.276 -4.843 1.286 1.00 0.00 H new ATOM 0 HA MET A 20 -2.562 -2.213 2.018 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.107 -4.566 0.741 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.282 -3.060 1.092 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.680 -3.269 3.464 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.881 -4.524 3.234 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.676 -4.958 2.788 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.718 -3.696 1.977 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.849 -3.710 3.751 1.00 0.00 H new ATOM 150 N GLY A 21 -2.632 -2.892 -1.197 1.00 0.00 N ATOM 151 CA GLY A 21 -2.628 -2.295 -2.521 1.00 0.00 C ATOM 152 C GLY A 21 -3.752 -1.269 -2.664 1.00 0.00 C ATOM 153 O GLY A 21 -3.563 -0.216 -3.272 1.00 0.00 O ATOM 0 H GLY A 21 -2.829 -3.893 -1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.667 -1.814 -2.704 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.744 -3.074 -3.275 1.00 0.00 H new ATOM 154 N LEU A 22 -4.898 -1.610 -2.094 1.00 0.00 N ATOM 155 CA LEU A 22 -6.053 -0.730 -2.150 1.00 0.00 C ATOM 156 C LEU A 22 -5.765 0.536 -1.342 1.00 0.00 C ATOM 157 O LEU A 22 -6.115 1.637 -1.761 1.00 0.00 O ATOM 158 CB LEU A 22 -7.314 -1.474 -1.702 1.00 0.00 C ATOM 159 CG LEU A 22 -8.534 -0.554 -1.782 1.00 0.00 C ATOM 160 CD1 LEU A 22 -8.932 -0.296 -3.236 1.00 0.00 C ATOM 161 CD2 LEU A 22 -9.696 -1.112 -0.959 1.00 0.00 C ATOM 0 H LEU A 22 -5.052 -2.484 -1.591 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.244 -0.415 -3.176 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.470 -2.350 -2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.188 -1.833 -0.681 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.265 0.409 -1.347 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.802 0.361 -3.264 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.103 0.177 -3.762 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.176 -1.242 -3.720 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.550 -0.439 -1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.974 -2.094 -1.341 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.393 -1.201 0.084 1.00 0.00 H new ATOM 162 N GLY A 23 -5.132 0.335 -0.196 1.00 0.00 N ATOM 163 CA GLY A 23 -4.792 1.447 0.676 1.00 0.00 C ATOM 164 C GLY A 23 -3.811 2.401 -0.008 1.00 0.00 C ATOM 165 O GLY A 23 -3.974 3.619 0.060 1.00 0.00 O ATOM 0 H GLY A 23 -4.845 -0.581 0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.698 1.987 0.952 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.353 1.069 1.599 1.00 0.00 H new ATOM 166 N THR A 24 -2.815 1.813 -0.655 1.00 0.00 N ATOM 167 CA THR A 24 -1.809 2.595 -1.350 1.00 0.00 C ATOM 168 C THR A 24 -2.437 3.344 -2.529 1.00 0.00 C ATOM 169 O THR A 24 -2.077 4.488 -2.804 1.00 0.00 O ATOM 170 CB THR A 24 -0.678 1.651 -1.764 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.271 1.042 -0.541 1.00 0.00 O ATOM 172 CG2 THR A 24 0.568 2.402 -2.240 1.00 0.00 C ATOM 0 H THR A 24 -2.684 0.803 -0.712 1.00 0.00 H new ATOM 0 HA THR A 24 -1.389 3.364 -0.702 1.00 0.00 H new ATOM 0 HB THR A 24 -1.028 0.991 -2.558 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.339 1.685 -2.522 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.314 3.019 -3.102 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.939 3.037 -1.436 1.00 0.00 H new ATOM 173 N LEU A 25 -3.363 2.667 -3.192 1.00 0.00 N ATOM 174 CA LEU A 25 -4.043 3.254 -4.335 1.00 0.00 C ATOM 175 C LEU A 25 -4.852 4.466 -3.873 1.00 0.00 C ATOM 176 O LEU A 25 -4.776 5.535 -4.477 1.00 0.00 O ATOM 177 CB LEU A 25 -4.879 2.197 -5.061 1.00 0.00 C ATOM 178 CG LEU A 25 -5.660 2.831 -6.212 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.713 3.350 -7.297 1.00 0.00 C ATOM 180 CD2 LEU A 25 -6.697 1.858 -6.775 1.00 0.00 C ATOM 0 H LEU A 25 -3.658 1.719 -2.960 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.319 3.613 -5.067 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.229 1.411 -5.444 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.569 1.727 -4.361 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.205 3.690 -5.821 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.294 3.796 -8.104 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.048 4.101 -6.871 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.122 2.523 -7.690 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.238 2.335 -7.592 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.194 0.965 -7.145 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.399 1.580 -5.989 1.00 0.00 H new ATOM 181 N TYR A 26 -5.609 4.260 -2.805 1.00 0.00 N ATOM 182 CA TYR A 26 -6.432 5.324 -2.256 1.00 0.00 C ATOM 183 C TYR A 26 -5.571 6.496 -1.782 1.00 0.00 C ATOM 184 O TYR A 26 -5.975 7.653 -1.891 1.00 0.00 O ATOM 185 CB TYR A 26 -7.154 4.718 -1.049 1.00 0.00 C ATOM 186 CG TYR A 26 -8.199 5.642 -0.420 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.226 6.120 -1.174 1.00 0.00 C ATOM 188 CD2 TYR A 26 -8.094 6.008 0.969 1.00 0.00 C ATOM 189 CE1 TYR A 26 -10.208 6.990 -0.582 1.00 0.00 C ATOM 190 CE2 TYR A 26 -9.023 6.829 1.528 1.00 0.00 C ATOM 191 CZ TYR A 26 -10.109 7.334 0.731 1.00 0.00 C ATOM 192 OH TYR A 26 -11.038 8.156 1.290 1.00 0.00 O ATOM 0 H TYR A 26 -5.670 3.373 -2.306 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.121 5.703 -3.010 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.641 3.793 -1.357 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.416 4.453 -0.292 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.304 5.847 -2.216 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.278 5.630 1.567 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.023 7.370 -1.180 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.945 7.102 2.570 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.821 8.300 2.235 1.00 0.00 H new ATOM 193 N PHE A 27 -4.398 6.157 -1.266 1.00 0.00 N ATOM 194 CA PHE A 27 -3.476 7.166 -0.776 1.00 0.00 C ATOM 195 C PHE A 27 -2.937 8.020 -1.925 1.00 0.00 C ATOM 196 O PHE A 27 -2.713 9.218 -1.760 1.00 0.00 O ATOM 197 CB PHE A 27 -2.310 6.425 -0.118 1.00 0.00 C ATOM 198 CG PHE A 27 -1.248 7.346 0.487 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.484 7.975 1.738 1.00 0.00 C ATOM 200 CD2 PHE A 27 -0.080 7.564 -0.176 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.539 8.793 2.275 1.00 0.00 C ATOM 202 CE2 PHE A 27 0.904 8.419 0.385 1.00 0.00 C ATOM 203 CZ PHE A 27 0.680 9.020 1.584 1.00 0.00 C ATOM 0 H PHE A 27 -4.066 5.197 -1.177 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.986 7.827 -0.075 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.701 5.776 0.665 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.838 5.781 -0.860 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.413 7.804 2.262 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.098 7.087 -1.128 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.716 9.270 3.228 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.831 8.592 -0.141 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.430 9.670 2.011 1.00 0.00 H new ATOM 204 N LEU A 28 -2.743 7.371 -3.064 1.00 0.00 N ATOM 205 CA LEU A 28 -2.235 8.055 -4.240 1.00 0.00 C ATOM 206 C LEU A 28 -3.344 8.922 -4.839 1.00 0.00 C ATOM 207 O LEU A 28 -3.073 9.985 -5.393 1.00 0.00 O ATOM 208 CB LEU A 28 -1.637 7.051 -5.228 1.00 0.00 C ATOM 209 CG LEU A 28 -0.342 6.457 -4.672 1.00 0.00 C ATOM 210 CD1 LEU A 28 -0.046 5.097 -5.306 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.824 7.434 -4.837 1.00 0.00 C ATOM 0 H LEU A 28 -2.929 6.377 -3.197 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.418 8.724 -3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.354 6.254 -5.424 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.439 7.543 -6.180 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.473 6.291 -3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.880 4.697 -4.893 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.865 4.410 -5.093 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.058 5.213 -6.385 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.733 6.987 -4.434 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.967 7.655 -5.895 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.604 8.357 -4.300 1.00 0.00 H new ATOM 212 N VAL A 29 -4.568 8.433 -4.707 1.00 0.00 N ATOM 213 CA VAL A 29 -5.719 9.150 -5.230 1.00 0.00 C ATOM 214 C VAL A 29 -5.829 10.508 -4.532 1.00 0.00 C ATOM 215 O VAL A 29 -5.892 11.545 -5.190 1.00 0.00 O ATOM 216 CB VAL A 29 -6.981 8.298 -5.077 1.00 0.00 C ATOM 217 CG1 VAL A 29 -8.240 9.161 -5.157 1.00 0.00 C ATOM 218 CG2 VAL A 29 -7.015 7.179 -6.121 1.00 0.00 C ATOM 0 H VAL A 29 -4.788 7.550 -4.246 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.597 9.340 -6.296 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.956 7.836 -4.090 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.122 8.530 -5.045 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.223 9.905 -4.360 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.275 9.665 -6.123 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.921 6.588 -5.991 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.005 7.614 -7.121 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.143 6.538 -5.996 1.00 0.00 H new ATOM 219 N LYS A 30 -5.848 10.457 -3.208 1.00 0.00 N ATOM 220 CA LYS A 30 -5.948 11.671 -2.415 1.00 0.00 C ATOM 221 C LYS A 30 -4.628 12.437 -2.494 1.00 0.00 C ATOM 222 O LYS A 30 -4.599 13.653 -2.302 1.00 0.00 O ATOM 223 CB LYS A 30 -6.381 11.339 -0.984 1.00 0.00 C ATOM 224 CG LYS A 30 -5.275 10.592 -0.237 1.00 0.00 C ATOM 225 CD LYS A 30 -5.390 10.812 1.274 1.00 0.00 C ATOM 226 CE LYS A 30 -6.525 9.971 1.864 1.00 0.00 C ATOM 227 NZ LYS A 30 -6.055 8.597 2.156 1.00 0.00 N ATOM 0 H LYS A 30 -5.796 9.595 -2.665 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.721 12.326 -2.816 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.628 12.258 -0.452 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.285 10.731 -1.006 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.337 9.527 -0.459 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.300 10.934 -0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.449 10.549 1.756 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.569 11.867 1.479 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.894 10.437 2.778 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.360 9.935 1.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.789 7.913 1.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.186 8.406 1.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.859 8.506 3.173 1.00 0.00 H new ATOM 228 N GLY A 31 -3.566 11.699 -2.781 1.00 0.00 N ATOM 229 CA GLY A 31 -2.245 12.294 -2.889 1.00 0.00 C ATOM 230 C GLY A 31 -2.178 13.268 -4.068 1.00 0.00 C ATOM 231 O GLY A 31 -1.629 14.360 -3.946 1.00 0.00 O ATOM 0 H GLY A 31 -3.594 10.692 -2.942 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.002 12.818 -1.965 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.498 11.510 -3.017 1.00 0.00 H new ATOM 232 N MET A 32 -2.744 12.834 -5.185 1.00 0.00 N ATOM 233 CA MET A 32 -2.756 13.652 -6.385 1.00 0.00 C ATOM 234 C MET A 32 -3.901 14.667 -6.347 1.00 0.00 C ATOM 235 O MET A 32 -3.765 15.780 -6.850 1.00 0.00 O ATOM 236 CB MET A 32 -2.910 12.754 -7.614 1.00 0.00 C ATOM 237 CG MET A 32 -1.652 11.915 -7.841 1.00 0.00 C ATOM 238 SD MET A 32 -1.824 10.949 -9.334 1.00 0.00 S ATOM 239 CE MET A 32 -2.748 9.559 -8.700 1.00 0.00 C ATOM 0 H MET A 32 -3.198 11.926 -5.284 1.00 0.00 H new ATOM 0 HA MET A 32 -1.814 14.198 -6.439 1.00 0.00 H new ATOM 0 HB2 MET A 32 -3.770 12.098 -7.484 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.107 13.366 -8.494 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.780 12.565 -7.917 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.485 11.256 -6.989 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.943 8.853 -9.507 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.172 9.066 -7.917 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.694 9.909 -8.288 1.00 0.00 H new ATOM 312 N ALA A 44 5.710 11.098 0.148 1.00 0.00 N ATOM 313 CA ALA A 44 5.755 10.100 -0.908 1.00 0.00 C ATOM 314 C ALA A 44 5.809 8.704 -0.287 1.00 0.00 C ATOM 315 O ALA A 44 5.045 7.819 -0.674 1.00 0.00 O ATOM 316 CB ALA A 44 6.955 10.378 -1.821 1.00 0.00 C ATOM 0 HA ALA A 44 4.856 10.152 -1.522 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.990 9.630 -2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.855 11.370 -2.262 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.875 10.332 -1.238 1.00 0.00 H new ATOM 317 N ILE A 45 6.717 8.546 0.664 1.00 0.00 N ATOM 318 CA ILE A 45 6.878 7.275 1.342 1.00 0.00 C ATOM 319 C ILE A 45 5.580 6.919 2.070 1.00 0.00 C ATOM 320 O ILE A 45 5.152 5.766 2.059 1.00 0.00 O ATOM 321 CB ILE A 45 8.106 7.302 2.255 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.324 6.698 1.557 1.00 0.00 C ATOM 323 CG2 ILE A 45 7.812 6.616 3.592 1.00 0.00 C ATOM 324 CD1 ILE A 45 9.785 7.580 0.393 1.00 0.00 C ATOM 0 H ILE A 45 7.350 9.281 0.981 1.00 0.00 H new ATOM 0 HA ILE A 45 7.066 6.482 0.618 1.00 0.00 H new ATOM 0 HB ILE A 45 8.345 8.343 2.473 1.00 0.00 H new ATOM 0 HG12 ILE A 45 10.137 6.581 2.273 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.079 5.702 1.188 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.701 6.649 4.221 1.00 0.00 H new ATOM 0 HG22 ILE A 45 6.993 7.132 4.093 1.00 0.00 H new ATOM 0 HG23 ILE A 45 7.532 5.578 3.414 1.00 0.00 H new ATOM 0 HD11 ILE A 45 10.653 7.126 -0.086 1.00 0.00 H new ATOM 0 HD12 ILE A 45 8.978 7.675 -0.334 1.00 0.00 H new ATOM 0 HD13 ILE A 45 10.053 8.568 0.769 1.00 0.00 H new ATOM 325 N THR A 46 4.992 7.935 2.687 1.00 0.00 N ATOM 326 CA THR A 46 3.754 7.743 3.421 1.00 0.00 C ATOM 327 C THR A 46 2.628 7.331 2.470 1.00 0.00 C ATOM 328 O THR A 46 1.692 6.641 2.871 1.00 0.00 O ATOM 329 CB THR A 46 3.453 9.034 4.189 1.00 0.00 C ATOM 330 OG1 THR A 46 4.623 9.244 4.975 1.00 0.00 O ATOM 331 CG2 THR A 46 2.338 8.856 5.222 1.00 0.00 C ATOM 0 H THR A 46 5.350 8.890 2.693 1.00 0.00 H new ATOM 0 HA THR A 46 3.846 6.930 4.142 1.00 0.00 H new ATOM 0 HB THR A 46 3.173 9.820 3.487 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.518 10.061 5.505 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.165 9.801 5.737 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.423 8.544 4.719 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.631 8.096 5.946 1.00 0.00 H new ATOM 332 N THR A 47 2.757 7.770 1.225 1.00 0.00 N ATOM 333 CA THR A 47 1.765 7.453 0.212 1.00 0.00 C ATOM 334 C THR A 47 2.093 6.121 -0.458 1.00 0.00 C ATOM 335 O THR A 47 1.237 5.519 -1.107 1.00 0.00 O ATOM 336 CB THR A 47 1.701 8.627 -0.768 1.00 0.00 C ATOM 337 OG1 THR A 47 1.326 9.737 0.046 1.00 0.00 O ATOM 338 CG2 THR A 47 0.545 8.493 -1.765 1.00 0.00 C ATOM 0 H THR A 47 3.534 8.343 0.896 1.00 0.00 H new ATOM 0 HA THR A 47 0.777 7.323 0.653 1.00 0.00 H new ATOM 0 HB THR A 47 2.644 8.701 -1.310 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.543 9.351 -2.438 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.668 7.578 -2.344 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.400 8.455 -1.223 1.00 0.00 H new ATOM 339 N LEU A 48 3.335 5.691 -0.279 1.00 0.00 N ATOM 340 CA LEU A 48 3.788 4.441 -0.861 1.00 0.00 C ATOM 341 C LEU A 48 3.870 3.377 0.234 1.00 0.00 C ATOM 342 O LEU A 48 4.450 2.311 0.028 1.00 0.00 O ATOM 343 CB LEU A 48 5.102 4.643 -1.617 1.00 0.00 C ATOM 344 CG LEU A 48 4.888 5.559 -2.826 1.00 0.00 C ATOM 345 CD1 LEU A 48 6.204 6.212 -3.257 1.00 0.00 C ATOM 346 CD2 LEU A 48 4.216 4.802 -3.973 1.00 0.00 C ATOM 0 H LEU A 48 4.042 6.189 0.262 1.00 0.00 H new ATOM 0 HA LEU A 48 3.072 4.087 -1.603 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.848 5.077 -0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.491 3.680 -1.947 1.00 0.00 H new ATOM 0 HG LEU A 48 4.212 6.363 -2.534 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.025 6.857 -4.117 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.602 6.806 -2.434 1.00 0.00 H new ATOM 0 HD13 LEU A 48 6.923 5.438 -3.527 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.075 5.474 -4.819 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.846 3.965 -4.275 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.247 4.426 -3.643 1.00 0.00 H new ATOM 347 N VAL A 49 3.276 3.698 1.378 1.00 0.00 N ATOM 348 CA VAL A 49 3.275 2.783 2.504 1.00 0.00 C ATOM 349 C VAL A 49 2.577 1.485 2.098 1.00 0.00 C ATOM 350 O VAL A 49 3.105 0.394 2.324 1.00 0.00 O ATOM 351 CB VAL A 49 2.632 3.451 3.718 1.00 0.00 C ATOM 352 CG1 VAL A 49 1.769 2.457 4.499 1.00 0.00 C ATOM 353 CG2 VAL A 49 3.694 4.081 4.622 1.00 0.00 C ATOM 0 H VAL A 49 2.793 4.580 1.546 1.00 0.00 H new ATOM 0 HA VAL A 49 4.295 2.528 2.791 1.00 0.00 H new ATOM 0 HB VAL A 49 1.982 4.248 3.357 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.323 2.959 5.358 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.979 2.074 3.852 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.389 1.629 4.844 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.211 4.550 5.479 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.380 3.309 4.970 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.249 4.834 4.062 1.00 0.00 H new ATOM 354 N PRO A 50 1.371 1.644 1.490 1.00 0.00 N ATOM 355 CA PRO A 50 0.593 0.495 1.055 1.00 0.00 C ATOM 356 C PRO A 50 1.189 -0.116 -0.214 1.00 0.00 C ATOM 357 O PRO A 50 0.982 -1.296 -0.498 1.00 0.00 O ATOM 358 CB PRO A 50 -0.815 1.027 0.853 1.00 0.00 C ATOM 359 CG PRO A 50 -0.682 2.536 0.736 1.00 0.00 C ATOM 360 CD PRO A 50 0.713 2.916 1.209 1.00 0.00 C ATOM 0 HA PRO A 50 0.596 -0.317 1.782 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.266 0.605 -0.045 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.458 0.756 1.690 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.836 2.855 -0.295 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.440 3.035 1.340 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.250 3.479 0.445 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.671 3.545 2.098 1.00 0.00 H new ATOM 361 N ALA A 51 1.917 0.714 -0.949 1.00 0.00 N ATOM 362 CA ALA A 51 2.545 0.269 -2.181 1.00 0.00 C ATOM 363 C ALA A 51 3.696 -0.681 -1.850 1.00 0.00 C ATOM 364 O ALA A 51 3.890 -1.686 -2.532 1.00 0.00 O ATOM 365 CB ALA A 51 3.010 1.487 -2.986 1.00 0.00 C ATOM 0 H ALA A 51 2.085 1.692 -0.714 1.00 0.00 H new ATOM 0 HA ALA A 51 1.832 -0.279 -2.797 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.481 1.154 -3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.152 2.116 -3.222 1.00 0.00 H new ATOM 0 HB3 ALA A 51 3.728 2.059 -2.398 1.00 0.00 H new ATOM 366 N ILE A 52 4.428 -0.334 -0.803 1.00 0.00 N ATOM 367 CA ILE A 52 5.552 -1.145 -0.372 1.00 0.00 C ATOM 368 C ILE A 52 5.030 -2.420 0.300 1.00 0.00 C ATOM 369 O ILE A 52 5.580 -3.501 0.100 1.00 0.00 O ATOM 370 CB ILE A 52 6.494 -0.327 0.511 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.191 0.772 -0.297 1.00 0.00 C ATOM 372 CG2 ILE A 52 7.500 -1.233 1.228 1.00 0.00 C ATOM 373 CD1 ILE A 52 7.642 1.916 0.610 1.00 0.00 C ATOM 0 H ILE A 52 4.264 0.500 -0.239 1.00 0.00 H new ATOM 0 HA ILE A 52 6.147 -1.458 -1.230 1.00 0.00 H new ATOM 0 HB ILE A 52 5.897 0.166 1.279 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.053 0.354 -0.818 1.00 0.00 H new ATOM 0 HG13 ILE A 52 6.512 1.154 -1.060 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.158 -0.626 1.849 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.965 -1.946 1.855 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.094 -1.773 0.490 1.00 0.00 H new ATOM 0 HD11 ILE A 52 8.134 2.683 0.011 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.775 2.347 1.110 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.340 1.535 1.356 1.00 0.00 H new ATOM 374 N ALA A 53 3.977 -2.245 1.083 1.00 0.00 N ATOM 375 CA ALA A 53 3.374 -3.367 1.783 1.00 0.00 C ATOM 376 C ALA A 53 2.860 -4.384 0.764 1.00 0.00 C ATOM 377 O ALA A 53 3.010 -5.591 0.958 1.00 0.00 O ATOM 378 CB ALA A 53 2.264 -2.856 2.706 1.00 0.00 C ATOM 0 H ALA A 53 3.526 -1.345 1.249 1.00 0.00 H new ATOM 0 HA ALA A 53 4.113 -3.870 2.407 1.00 0.00 H new ATOM 0 HB1 ALA A 53 1.811 -3.697 3.231 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.685 -2.160 3.431 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.504 -2.347 2.114 1.00 0.00 H new ATOM 379 N PHE A 54 2.266 -3.863 -0.300 1.00 0.00 N ATOM 380 CA PHE A 54 1.731 -4.710 -1.350 1.00 0.00 C ATOM 381 C PHE A 54 2.854 -5.413 -2.115 1.00 0.00 C ATOM 382 O PHE A 54 2.725 -6.579 -2.487 1.00 0.00 O ATOM 383 CB PHE A 54 0.964 -3.803 -2.313 1.00 0.00 C ATOM 384 CG PHE A 54 0.470 -4.510 -3.575 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.657 -5.271 -3.533 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.186 -4.375 -4.793 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.117 -5.926 -4.703 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.748 -5.003 -5.914 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.430 -5.796 -5.869 1.00 0.00 C ATOM 0 H PHE A 54 2.144 -2.863 -0.457 1.00 0.00 H new ATOM 0 HA PHE A 54 1.089 -5.476 -0.916 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.108 -3.376 -1.790 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.607 -2.972 -2.603 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.202 -5.376 -2.607 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.081 -3.772 -4.828 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.013 -6.528 -4.668 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.295 -4.900 -6.840 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.780 -6.295 -6.761 1.00 0.00 H new ATOM 390 N THR A 55 3.933 -4.674 -2.325 1.00 0.00 N ATOM 391 CA THR A 55 5.081 -5.210 -3.042 1.00 0.00 C ATOM 392 C THR A 55 5.652 -6.419 -2.299 1.00 0.00 C ATOM 393 O THR A 55 5.987 -7.429 -2.915 1.00 0.00 O ATOM 394 CB THR A 55 6.091 -4.077 -3.230 1.00 0.00 C ATOM 395 OG1 THR A 55 5.438 -3.174 -4.116 1.00 0.00 O ATOM 396 CG2 THR A 55 7.332 -4.525 -4.003 1.00 0.00 C ATOM 0 H THR A 55 4.038 -3.709 -2.012 1.00 0.00 H new ATOM 0 HA THR A 55 4.798 -5.577 -4.028 1.00 0.00 H new ATOM 0 HB THR A 55 6.389 -3.690 -2.256 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.843 -2.587 -3.605 1.00 0.00 H new ATOM 0 HG21 THR A 55 8.018 -3.684 -4.109 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.827 -5.331 -3.461 1.00 0.00 H new ATOM 0 HG23 THR A 55 7.037 -4.880 -4.990 1.00 0.00 H new ATOM 397 N MET A 56 5.750 -6.276 -0.985 1.00 0.00 N ATOM 398 CA MET A 56 6.277 -7.342 -0.152 1.00 0.00 C ATOM 399 C MET A 56 5.313 -8.530 -0.112 1.00 0.00 C ATOM 400 O MET A 56 5.741 -9.685 -0.182 1.00 0.00 O ATOM 401 CB MET A 56 6.503 -6.820 1.267 1.00 0.00 C ATOM 402 CG MET A 56 7.708 -5.879 1.319 1.00 0.00 C ATOM 403 SD MET A 56 8.299 -5.742 2.997 1.00 0.00 S ATOM 404 CE MET A 56 6.966 -4.805 3.719 1.00 0.00 C ATOM 0 H MET A 56 5.473 -5.436 -0.477 1.00 0.00 H new ATOM 0 HA MET A 56 7.223 -7.677 -0.578 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.612 -6.295 1.612 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.662 -7.658 1.946 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.502 -6.255 0.674 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.429 -4.895 0.941 1.00 0.00 H new ATOM 0 HE1 MET A 56 7.230 -4.522 4.738 1.00 0.00 H new ATOM 0 HE2 MET A 56 6.790 -3.907 3.127 1.00 0.00 H new ATOM 0 HE3 MET A 56 6.061 -5.412 3.734 1.00 0.00 H new ATOM 405 N TYR A 57 4.034 -8.212 0.002 1.00 0.00 N ATOM 406 CA TYR A 57 3.008 -9.239 0.052 1.00 0.00 C ATOM 407 C TYR A 57 2.922 -9.996 -1.275 1.00 0.00 C ATOM 408 O TYR A 57 2.562 -11.171 -1.300 1.00 0.00 O ATOM 409 CB TYR A 57 1.688 -8.507 0.292 1.00 0.00 C ATOM 410 CG TYR A 57 0.455 -9.411 0.255 1.00 0.00 C ATOM 411 CD1 TYR A 57 0.164 -10.276 1.369 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.367 -9.399 -0.828 1.00 0.00 C ATOM 413 CE1 TYR A 57 -0.930 -11.082 1.336 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.525 -10.253 -0.864 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.800 -11.070 0.187 1.00 0.00 C ATOM 416 OH TYR A 57 -2.893 -11.875 0.156 1.00 0.00 O ATOM 0 H TYR A 57 3.683 -7.256 0.061 1.00 0.00 H new ATOM 0 HA TYR A 57 3.232 -9.965 0.834 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.732 -8.010 1.261 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.576 -7.727 -0.461 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.815 -10.284 2.231 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.151 -8.748 -1.662 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.147 -11.732 2.171 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.175 -10.245 -1.726 1.00 0.00 H new ATOM 417 N LEU A 58 3.260 -9.289 -2.342 1.00 0.00 N ATOM 418 CA LEU A 58 3.227 -9.881 -3.671 1.00 0.00 C ATOM 419 C LEU A 58 4.520 -10.662 -3.910 1.00 0.00 C ATOM 420 O LEU A 58 4.523 -11.664 -4.625 1.00 0.00 O ATOM 421 CB LEU A 58 2.950 -8.809 -4.728 1.00 0.00 C ATOM 422 CG LEU A 58 2.626 -9.456 -6.077 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.146 -9.844 -6.155 1.00 0.00 C ATOM 424 CD2 LEU A 58 3.045 -8.549 -7.234 1.00 0.00 C ATOM 0 H LEU A 58 3.558 -8.314 -2.316 1.00 0.00 H new ATOM 0 HA LEU A 58 2.406 -10.594 -3.750 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.117 -8.183 -4.409 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.818 -8.158 -4.830 1.00 0.00 H new ATOM 0 HG LEU A 58 3.205 -10.375 -6.166 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.940 -10.302 -7.123 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.914 -10.554 -5.361 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.530 -8.953 -6.037 1.00 0.00 H new ATOM 0 HD21 LEU A 58 2.804 -9.032 -8.181 1.00 0.00 H new ATOM 0 HD22 LEU A 58 2.512 -7.601 -7.164 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.118 -8.367 -7.183 1.00 0.00 H new ATOM 425 N SER A 59 5.587 -10.174 -3.296 1.00 0.00 N ATOM 426 CA SER A 59 6.887 -10.814 -3.433 1.00 0.00 C ATOM 427 C SER A 59 6.916 -12.114 -2.629 1.00 0.00 C ATOM 428 O SER A 59 7.823 -12.928 -2.794 1.00 0.00 O ATOM 429 CB SER A 59 8.008 -9.883 -2.977 1.00 0.00 C ATOM 430 OG SER A 59 9.285 -10.515 -3.036 1.00 0.00 O ATOM 0 H SER A 59 5.580 -9.344 -2.703 1.00 0.00 H new ATOM 0 HA SER A 59 7.048 -11.042 -4.487 1.00 0.00 H new ATOM 0 HB2 SER A 59 8.016 -8.991 -3.603 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.813 -9.554 -1.956 1.00 0.00 H new ATOM 0 HG SER A 59 9.975 -9.886 -2.738 1.00 0.00 H new ATOM 431 N MET A 60 5.915 -12.267 -1.777 1.00 0.00 N ATOM 432 CA MET A 60 5.816 -13.455 -0.944 1.00 0.00 C ATOM 433 C MET A 60 4.686 -14.367 -1.426 1.00 0.00 C ATOM 434 O MET A 60 4.915 -15.543 -1.724 1.00 0.00 O ATOM 435 CB MET A 60 5.556 -13.046 0.504 1.00 0.00 C ATOM 436 CG MET A 60 5.740 -14.231 1.455 1.00 0.00 C ATOM 437 SD MET A 60 5.018 -13.860 3.042 1.00 0.00 S ATOM 438 CE MET A 60 6.305 -12.832 3.732 1.00 0.00 C ATOM 0 H MET A 60 5.165 -11.589 -1.644 1.00 0.00 H new ATOM 0 HA MET A 60 6.757 -14.002 -1.012 1.00 0.00 H new ATOM 0 HB2 MET A 60 6.236 -12.242 0.785 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.543 -12.655 0.598 1.00 0.00 H new ATOM 0 HG2 MET A 60 5.273 -15.121 1.034 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.801 -14.452 1.572 1.00 0.00 H new ATOM 0 HE1 MET A 60 6.016 -12.509 4.732 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.233 -13.400 3.789 1.00 0.00 H new ATOM 0 HE3 MET A 60 6.453 -11.959 3.097 1.00 0.00 H new ATOM 439 N LEU A 61 3.494 -13.801 -1.492 1.00 0.00 N ATOM 440 CA LEU A 61 2.329 -14.550 -1.934 1.00 0.00 C ATOM 441 C LEU A 61 2.604 -15.143 -3.317 1.00 0.00 C ATOM 442 O LEU A 61 2.598 -16.361 -3.484 1.00 0.00 O ATOM 443 CB LEU A 61 1.076 -13.671 -1.881 1.00 0.00 C ATOM 444 CG LEU A 61 -0.174 -14.505 -2.159 1.00 0.00 C ATOM 445 CD1 LEU A 61 -0.721 -15.121 -0.870 1.00 0.00 C ATOM 446 CD2 LEU A 61 -1.234 -13.676 -2.894 1.00 0.00 C ATOM 0 H LEU A 61 3.307 -12.829 -1.246 1.00 0.00 H new ATOM 0 HA LEU A 61 2.135 -15.385 -1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.996 -13.200 -0.901 1.00 0.00 H new ATOM 0 HB3 LEU A 61 1.156 -12.869 -2.615 1.00 0.00 H new ATOM 0 HG LEU A 61 0.104 -15.329 -2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -1.610 -15.709 -1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.037 -15.766 -0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.980 -14.328 -0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -2.113 -14.292 -3.080 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.514 -12.819 -2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -0.829 -13.326 -3.844 1.00 0.00 H new ATOM 447 N LEU A 62 2.837 -14.255 -4.269 1.00 0.00 N ATOM 448 CA LEU A 62 3.115 -14.674 -5.632 1.00 0.00 C ATOM 449 C LEU A 62 4.496 -15.333 -5.688 1.00 0.00 C ATOM 450 O LEU A 62 4.705 -16.280 -6.441 1.00 0.00 O ATOM 451 CB LEU A 62 2.954 -13.502 -6.600 1.00 0.00 C ATOM 452 CG LEU A 62 2.160 -13.928 -7.836 1.00 0.00 C ATOM 453 CD1 LEU A 62 2.828 -15.112 -8.536 1.00 0.00 C ATOM 454 CD2 LEU A 62 0.702 -14.226 -7.475 1.00 0.00 C ATOM 0 H LEU A 62 2.839 -13.245 -4.125 1.00 0.00 H new ATOM 0 HA LEU A 62 2.390 -15.422 -5.953 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.444 -12.678 -6.100 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.935 -13.134 -6.901 1.00 0.00 H new ATOM 0 HG LEU A 62 2.155 -13.097 -8.541 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.243 -15.394 -9.411 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.834 -14.830 -8.847 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.884 -15.956 -7.849 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.159 -14.527 -8.371 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.666 -15.032 -6.742 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.241 -13.332 -7.055 1.00 0.00 H new ATOM 455 N GLY A 63 5.403 -14.800 -4.882 1.00 0.00 N ATOM 456 CA GLY A 63 6.757 -15.323 -4.831 1.00 0.00 C ATOM 457 C GLY A 63 7.607 -14.755 -5.967 1.00 0.00 C ATOM 458 O GLY A 63 7.591 -15.281 -7.080 1.00 0.00 O ATOM 0 H GLY A 63 5.226 -14.012 -4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 63 7.211 -15.073 -3.872 1.00 0.00 H new ATOM 0 HA3 GLY A 63 6.733 -16.411 -4.899 1.00 0.00 H new ATOM 459 N TYR A 64 8.332 -13.691 -5.651 1.00 0.00 N ATOM 460 CA TYR A 64 9.186 -13.047 -6.634 1.00 0.00 C ATOM 461 C TYR A 64 10.402 -12.409 -5.963 1.00 0.00 C ATOM 462 O TYR A 64 11.005 -11.483 -6.512 1.00 0.00 O ATOM 463 CB TYR A 64 8.338 -11.950 -7.275 1.00 0.00 C ATOM 464 CG TYR A 64 7.401 -12.452 -8.378 1.00 0.00 C ATOM 465 CD1 TYR A 64 7.918 -13.281 -9.438 1.00 0.00 C ATOM 466 CD2 TYR A 64 6.086 -12.115 -8.361 1.00 0.00 C ATOM 467 CE1 TYR A 64 7.085 -13.726 -10.417 1.00 0.00 C ATOM 468 CE2 TYR A 64 5.205 -12.586 -9.395 1.00 0.00 C ATOM 469 CZ TYR A 64 5.690 -13.369 -10.397 1.00 0.00 C ATOM 470 OH TYR A 64 4.858 -13.815 -11.377 1.00 0.00 O ATOM 0 H TYR A 64 8.345 -13.259 -4.727 1.00 0.00 H new ATOM 0 HA TYR A 64 9.550 -13.772 -7.363 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.744 -11.465 -6.501 1.00 0.00 H new ATOM 0 HB3 TYR A 64 8.999 -11.191 -7.692 1.00 0.00 H new ATOM 0 HD1 TYR A 64 8.964 -13.548 -9.455 1.00 0.00 H new ATOM 0 HD2 TYR A 64 5.700 -11.491 -7.568 1.00 0.00 H new ATOM 0 HE1 TYR A 64 7.471 -14.348 -11.211 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.159 -12.319 -9.377 1.00 0.00 H new ATOM 0 HH TYR A 64 3.951 -13.483 -11.212 1.00 0.00 H new ATOM 471 N GLY A 65 10.736 -12.926 -4.790 1.00 0.00 N ATOM 472 CA GLY A 65 11.871 -12.418 -4.041 1.00 0.00 C ATOM 473 C GLY A 65 11.969 -13.092 -2.671 1.00 0.00 C ATOM 474 O GLY A 65 13.030 -13.594 -2.301 1.00 0.00 O ATOM 0 H GLY A 65 10.238 -13.694 -4.339 1.00 0.00 H new ATOM 0 HA2 GLY A 65 12.789 -12.592 -4.602 1.00 0.00 H new ATOM 0 HA3 GLY A 65 11.774 -11.340 -3.914 1.00 0.00 H new ATOM 475 N LEU A 66 10.855 -13.081 -1.959 1.00 0.00 N ATOM 476 CA LEU A 66 10.804 -13.685 -0.639 1.00 0.00 C ATOM 477 C LEU A 66 10.742 -15.208 -0.783 1.00 0.00 C ATOM 478 O LEU A 66 11.596 -15.922 -0.253 1.00 0.00 O ATOM 479 CB LEU A 66 9.650 -13.100 0.179 1.00 0.00 C ATOM 480 CG LEU A 66 9.989 -11.682 0.642 1.00 0.00 C ATOM 481 CD1 LEU A 66 8.722 -10.842 0.799 1.00 0.00 C ATOM 482 CD2 LEU A 66 10.822 -11.714 1.925 1.00 0.00 C ATOM 0 H LEU A 66 9.978 -12.663 -2.271 1.00 0.00 H new ATOM 0 HA LEU A 66 11.710 -13.450 -0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.741 -13.085 -0.422 1.00 0.00 H new ATOM 0 HB3 LEU A 66 9.451 -13.734 1.043 1.00 0.00 H new ATOM 0 HG LEU A 66 10.597 -11.203 -0.125 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.990 -9.838 1.129 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.203 -10.783 -0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 66 8.068 -11.305 1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 66 11.051 -10.695 2.236 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.259 -12.215 2.712 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.750 -12.255 1.743 1.00 0.00 H new