USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=7 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 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 47 THR OG1 : rot -76:sc= 0.424 USER MOD Single : A 55 THR OG1 : rot 83:sc= 1.15 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot -22:sc= 1.14 USER MOD Single : A 60 MET CE :methyl -144:sc= -12.2! (180deg=-15.2!) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 8 -5.934 -21.522 3.348 1.00 0.00 N ATOM 46 CA PRO A 8 -6.586 -20.267 3.682 1.00 0.00 C ATOM 47 C PRO A 8 -5.559 -19.188 4.033 1.00 0.00 C ATOM 48 O PRO A 8 -5.868 -17.999 4.004 1.00 0.00 O ATOM 49 CB PRO A 8 -7.515 -20.602 4.838 1.00 0.00 C ATOM 50 CG PRO A 8 -6.932 -21.843 5.495 1.00 0.00 C ATOM 51 CD PRO A 8 -6.022 -22.521 4.484 1.00 0.00 C ATOM 0 HA PRO A 8 -7.146 -19.850 2.845 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.571 -19.775 5.546 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.529 -20.788 4.483 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.373 -21.574 6.391 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.728 -22.520 5.807 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.040 -22.732 4.908 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.435 -23.472 4.149 1.00 0.00 H new ATOM 52 N GLU A 9 -4.358 -19.645 4.356 1.00 0.00 N ATOM 53 CA GLU A 9 -3.283 -18.735 4.712 1.00 0.00 C ATOM 54 C GLU A 9 -2.833 -17.937 3.486 1.00 0.00 C ATOM 55 O GLU A 9 -2.523 -16.752 3.592 1.00 0.00 O ATOM 56 CB GLU A 9 -2.107 -19.492 5.336 1.00 0.00 C ATOM 57 CG GLU A 9 -1.039 -18.522 5.845 1.00 0.00 C ATOM 58 CD GLU A 9 0.078 -19.271 6.573 1.00 0.00 C ATOM 59 OE1 GLU A 9 0.993 -19.802 5.925 1.00 0.00 O ATOM 60 OE2 GLU A 9 0.071 -19.348 7.810 1.00 0.00 O ATOM 0 H GLU A 9 -4.106 -20.633 4.379 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.659 -18.035 5.458 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.464 -20.110 6.160 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.670 -20.165 4.598 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.621 -17.963 5.008 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.494 -17.795 6.518 1.00 0.00 H new ATOM 61 N TRP A 10 -2.816 -18.620 2.351 1.00 0.00 N ATOM 62 CA TRP A 10 -2.411 -17.990 1.106 1.00 0.00 C ATOM 63 C TRP A 10 -3.489 -16.975 0.716 1.00 0.00 C ATOM 64 O TRP A 10 -3.182 -15.920 0.166 1.00 0.00 O ATOM 65 CB TRP A 10 -2.154 -19.036 0.020 1.00 0.00 C ATOM 66 CG TRP A 10 -1.580 -18.459 -1.276 1.00 0.00 C ATOM 67 CD1 TRP A 10 -0.296 -18.408 -1.658 1.00 0.00 C ATOM 68 CD2 TRP A 10 -2.281 -17.856 -2.354 1.00 0.00 C ATOM 69 NE1 TRP A 10 -0.161 -17.814 -2.897 1.00 0.00 N ATOM 70 CE2 TRP A 10 -1.434 -17.465 -3.331 1.00 0.00 C ATOM 71 CE3 TRP A 10 -3.668 -17.643 -2.487 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -1.826 -16.839 -4.521 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -4.061 -17.018 -3.676 1.00 0.00 C ATOM 74 CH2 TRP A 10 -3.189 -16.616 -4.681 1.00 0.00 C ATOM 0 H TRP A 10 -3.076 -19.603 2.267 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.465 -17.462 1.231 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.465 -19.786 0.408 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.089 -19.548 -0.205 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.529 -18.784 -1.071 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.712 -17.660 -3.401 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.376 -17.940 -1.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.109 -16.546 -5.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.115 -16.835 -3.823 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.565 -16.137 -5.573 1.00 0.00 H new ATOM 75 N ILE A 11 -4.728 -17.332 1.019 1.00 0.00 N ATOM 76 CA ILE A 11 -5.853 -16.467 0.707 1.00 0.00 C ATOM 77 C ILE A 11 -5.802 -15.229 1.605 1.00 0.00 C ATOM 78 O ILE A 11 -6.134 -14.128 1.168 1.00 0.00 O ATOM 79 CB ILE A 11 -7.169 -17.242 0.805 1.00 0.00 C ATOM 80 CG1 ILE A 11 -7.215 -18.375 -0.222 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.369 -16.302 0.677 1.00 0.00 C ATOM 82 CD1 ILE A 11 -7.611 -17.849 -1.604 1.00 0.00 C ATOM 0 H ILE A 11 -4.978 -18.208 1.477 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.791 -16.118 -0.324 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.224 -17.701 1.792 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.240 -18.858 -0.279 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.928 -19.134 0.100 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.292 -16.878 0.750 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.339 -15.562 1.477 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.333 -15.795 -0.287 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.636 -18.675 -2.314 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.597 -17.388 -1.549 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.882 -17.109 -1.934 1.00 0.00 H new ATOM 83 N TRP A 12 -5.384 -15.451 2.841 1.00 0.00 N ATOM 84 CA TRP A 12 -5.284 -14.367 3.805 1.00 0.00 C ATOM 85 C TRP A 12 -4.154 -13.438 3.356 1.00 0.00 C ATOM 86 O TRP A 12 -4.238 -12.223 3.530 1.00 0.00 O ATOM 87 CB TRP A 12 -5.087 -14.908 5.222 1.00 0.00 C ATOM 88 CG TRP A 12 -4.899 -13.821 6.282 1.00 0.00 C ATOM 89 CD1 TRP A 12 -3.775 -13.486 6.929 1.00 0.00 C ATOM 90 CD2 TRP A 12 -5.875 -12.933 6.811 1.00 0.00 C ATOM 91 NE1 TRP A 12 -3.992 -12.453 7.818 1.00 0.00 N ATOM 92 CE2 TRP A 12 -5.336 -12.109 7.735 1.00 0.00 C ATOM 93 CE3 TRP A 12 -7.244 -12.843 6.486 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -6.046 -11.124 8.433 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -7.953 -11.857 7.184 1.00 0.00 C ATOM 96 CH2 TRP A 12 -7.400 -11.010 8.134 1.00 0.00 C ATOM 0 H TRP A 12 -5.110 -16.366 3.199 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.211 -13.795 3.840 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.950 -15.518 5.490 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.217 -15.565 5.232 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -2.819 -13.964 6.774 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.294 -12.021 8.424 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.711 -13.486 5.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.569 -10.488 9.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.005 -11.748 6.967 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.012 -10.273 8.634 1.00 0.00 H new ATOM 97 N LEU A 13 -3.124 -14.045 2.786 1.00 0.00 N ATOM 98 CA LEU A 13 -1.978 -13.287 2.311 1.00 0.00 C ATOM 99 C LEU A 13 -2.402 -12.423 1.121 1.00 0.00 C ATOM 100 O LEU A 13 -2.086 -11.235 1.068 1.00 0.00 O ATOM 101 CB LEU A 13 -0.807 -14.223 2.005 1.00 0.00 C ATOM 102 CG LEU A 13 0.521 -13.554 2.363 1.00 0.00 C ATOM 103 CD1 LEU A 13 1.681 -14.546 2.258 1.00 0.00 C ATOM 104 CD2 LEU A 13 0.755 -12.306 1.509 1.00 0.00 C ATOM 0 H LEU A 13 -3.058 -15.053 2.642 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.621 -12.609 3.086 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.918 -15.150 2.568 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.813 -14.490 0.948 1.00 0.00 H new ATOM 0 HG LEU A 13 0.469 -13.228 3.402 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.613 -14.044 2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.513 -15.377 2.943 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.745 -14.925 1.238 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.706 -11.850 1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.778 -12.585 0.456 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.052 -11.593 1.678 1.00 0.00 H new ATOM 105 N ALA A 14 -3.111 -13.053 0.197 1.00 0.00 N ATOM 106 CA ALA A 14 -3.581 -12.358 -0.990 1.00 0.00 C ATOM 107 C ALA A 14 -4.527 -11.230 -0.571 1.00 0.00 C ATOM 108 O ALA A 14 -4.512 -10.150 -1.163 1.00 0.00 O ATOM 109 CB ALA A 14 -4.247 -13.355 -1.939 1.00 0.00 C ATOM 0 H ALA A 14 -3.372 -14.038 0.246 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.746 -11.908 -1.527 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.599 -12.832 -2.828 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.526 -14.119 -2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.092 -13.826 -1.437 1.00 0.00 H new ATOM 110 N LEU A 15 -5.327 -11.518 0.443 1.00 0.00 N ATOM 111 CA LEU A 15 -6.278 -10.541 0.947 1.00 0.00 C ATOM 112 C LEU A 15 -5.518 -9.361 1.555 1.00 0.00 C ATOM 113 O LEU A 15 -5.900 -8.207 1.363 1.00 0.00 O ATOM 114 CB LEU A 15 -7.262 -11.203 1.915 1.00 0.00 C ATOM 115 CG LEU A 15 -8.315 -10.193 2.380 1.00 0.00 C ATOM 116 CD1 LEU A 15 -9.720 -10.792 2.299 1.00 0.00 C ATOM 117 CD2 LEU A 15 -7.992 -9.671 3.781 1.00 0.00 C ATOM 0 H LEU A 15 -5.337 -12.414 0.930 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.884 -10.144 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.749 -12.047 1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.724 -11.599 2.776 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.291 -9.337 1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.450 -10.055 2.635 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.937 -11.074 1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.777 -11.675 2.936 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -8.755 -8.955 4.088 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.972 -10.504 4.484 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.018 -9.181 3.771 1.00 0.00 H new ATOM 118 N GLY A 16 -4.455 -9.690 2.272 1.00 0.00 N ATOM 119 CA GLY A 16 -3.638 -8.671 2.909 1.00 0.00 C ATOM 120 C GLY A 16 -2.963 -7.778 1.866 1.00 0.00 C ATOM 121 O GLY A 16 -2.884 -6.565 2.040 1.00 0.00 O ATOM 0 H GLY A 16 -4.140 -10.648 2.426 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.258 -8.062 3.568 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.880 -9.145 3.532 1.00 0.00 H new ATOM 122 N THR A 17 -2.493 -8.416 0.804 1.00 0.00 N ATOM 123 CA THR A 17 -1.828 -7.695 -0.268 1.00 0.00 C ATOM 124 C THR A 17 -2.825 -6.805 -1.011 1.00 0.00 C ATOM 125 O THR A 17 -2.486 -5.699 -1.427 1.00 0.00 O ATOM 126 CB THR A 17 -1.137 -8.721 -1.170 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.341 -9.492 -0.273 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.119 -8.078 -2.115 1.00 0.00 C ATOM 0 H THR A 17 -2.560 -9.424 0.663 1.00 0.00 H new ATOM 0 HA THR A 17 -1.067 -7.019 0.122 1.00 0.00 H new ATOM 0 HB THR A 17 -1.887 -9.255 -1.754 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.342 -8.849 -2.732 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.623 -7.354 -2.755 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.650 -7.572 -1.531 1.00 0.00 H new ATOM 129 N ALA A 18 -4.036 -7.322 -1.158 1.00 0.00 N ATOM 130 CA ALA A 18 -5.085 -6.587 -1.844 1.00 0.00 C ATOM 131 C ALA A 18 -5.522 -5.402 -0.980 1.00 0.00 C ATOM 132 O ALA A 18 -5.840 -4.335 -1.501 1.00 0.00 O ATOM 133 CB ALA A 18 -6.245 -7.534 -2.164 1.00 0.00 C ATOM 0 H ALA A 18 -4.314 -8.241 -0.814 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.718 -6.187 -2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.033 -6.984 -2.679 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.889 -8.342 -2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.640 -7.952 -1.238 1.00 0.00 H new ATOM 134 N LEU A 19 -5.519 -5.631 0.325 1.00 0.00 N ATOM 135 CA LEU A 19 -5.910 -4.595 1.266 1.00 0.00 C ATOM 136 C LEU A 19 -4.881 -3.463 1.229 1.00 0.00 C ATOM 137 O LEU A 19 -5.246 -2.290 1.170 1.00 0.00 O ATOM 138 CB LEU A 19 -6.122 -5.189 2.660 1.00 0.00 C ATOM 139 CG LEU A 19 -6.624 -4.116 3.629 1.00 0.00 C ATOM 140 CD1 LEU A 19 -7.818 -4.625 4.438 1.00 0.00 C ATOM 141 CD2 LEU A 19 -5.492 -3.616 4.528 1.00 0.00 C ATOM 0 H LEU A 19 -5.252 -6.518 0.753 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.869 -4.163 0.980 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.842 -6.006 2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.187 -5.611 3.028 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.971 -3.263 3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.156 -3.844 5.119 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.629 -4.892 3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.521 -5.503 5.012 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.876 -2.854 5.207 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.092 -4.449 5.106 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.701 -3.188 3.913 1.00 0.00 H new ATOM 142 N MET A 20 -3.616 -3.854 1.266 1.00 0.00 N ATOM 143 CA MET A 20 -2.533 -2.889 1.238 1.00 0.00 C ATOM 144 C MET A 20 -2.508 -2.130 -0.090 1.00 0.00 C ATOM 145 O MET A 20 -2.262 -0.925 -0.117 1.00 0.00 O ATOM 146 CB MET A 20 -1.198 -3.612 1.437 1.00 0.00 C ATOM 147 CG MET A 20 -1.024 -4.048 2.893 1.00 0.00 C ATOM 148 SD MET A 20 -0.570 -2.646 3.900 1.00 0.00 S ATOM 149 CE MET A 20 1.199 -2.659 3.671 1.00 0.00 C ATOM 0 H MET A 20 -3.317 -4.828 1.315 1.00 0.00 H new ATOM 0 HA MET A 20 -2.692 -2.171 2.043 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.151 -4.484 0.784 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.378 -2.954 1.150 1.00 0.00 H new ATOM 0 HG2 MET A 20 -1.951 -4.487 3.263 1.00 0.00 H new ATOM 0 HG3 MET A 20 -0.256 -4.819 2.961 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.645 -1.841 4.236 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.605 -3.607 4.024 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.430 -2.537 2.613 1.00 0.00 H new ATOM 150 N GLY A 21 -2.768 -2.866 -1.161 1.00 0.00 N ATOM 151 CA GLY A 21 -2.779 -2.278 -2.490 1.00 0.00 C ATOM 152 C GLY A 21 -3.936 -1.288 -2.641 1.00 0.00 C ATOM 153 O GLY A 21 -3.781 -0.238 -3.263 1.00 0.00 O ATOM 0 H GLY A 21 -2.973 -3.865 -1.135 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.833 -1.769 -2.674 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.868 -3.065 -3.239 1.00 0.00 H new ATOM 154 N LEU A 22 -5.069 -1.657 -2.061 1.00 0.00 N ATOM 155 CA LEU A 22 -6.250 -0.813 -2.124 1.00 0.00 C ATOM 156 C LEU A 22 -5.991 0.478 -1.346 1.00 0.00 C ATOM 157 O LEU A 22 -6.292 1.568 -1.830 1.00 0.00 O ATOM 158 CB LEU A 22 -7.484 -1.582 -1.644 1.00 0.00 C ATOM 159 CG LEU A 22 -8.718 -0.680 -1.658 1.00 0.00 C ATOM 160 CD1 LEU A 22 -9.064 -0.247 -3.084 1.00 0.00 C ATOM 161 CD2 LEU A 22 -9.899 -1.354 -0.958 1.00 0.00 C ATOM 0 H LEU A 22 -5.194 -2.528 -1.546 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.460 -0.528 -3.155 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.652 -2.448 -2.285 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.314 -1.960 -0.636 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.487 0.224 -1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.946 0.394 -3.066 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.225 0.302 -3.511 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.268 -1.128 -3.692 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.763 -0.690 -0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.142 -2.285 -1.470 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.635 -1.567 0.078 1.00 0.00 H new ATOM 162 N GLY A 23 -5.437 0.313 -0.154 1.00 0.00 N ATOM 163 CA GLY A 23 -5.135 1.452 0.695 1.00 0.00 C ATOM 164 C GLY A 23 -4.111 2.375 0.030 1.00 0.00 C ATOM 165 O GLY A 23 -4.217 3.597 0.125 1.00 0.00 O ATOM 0 H GLY A 23 -5.189 -0.593 0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.049 2.007 0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.748 1.104 1.653 1.00 0.00 H new ATOM 166 N THR A 24 -3.142 1.756 -0.628 1.00 0.00 N ATOM 167 CA THR A 24 -2.100 2.505 -1.309 1.00 0.00 C ATOM 168 C THR A 24 -2.683 3.262 -2.504 1.00 0.00 C ATOM 169 O THR A 24 -2.241 4.366 -2.819 1.00 0.00 O ATOM 170 CB THR A 24 -0.987 1.527 -1.691 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.515 1.033 -0.441 1.00 0.00 O ATOM 172 CG2 THR A 24 0.228 2.232 -2.297 1.00 0.00 C ATOM 0 H THR A 24 -3.057 0.742 -0.704 1.00 0.00 H new ATOM 0 HA THR A 24 -1.671 3.268 -0.659 1.00 0.00 H new ATOM 0 HB THR A 24 -1.374 0.796 -2.401 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.988 1.493 -2.550 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.073 2.766 -3.198 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.636 2.939 -1.575 1.00 0.00 H new ATOM 173 N LEU A 25 -3.663 2.638 -3.138 1.00 0.00 N ATOM 174 CA LEU A 25 -4.310 3.238 -4.292 1.00 0.00 C ATOM 175 C LEU A 25 -4.996 4.539 -3.868 1.00 0.00 C ATOM 176 O LEU A 25 -4.817 5.575 -4.506 1.00 0.00 O ATOM 177 CB LEU A 25 -5.255 2.237 -4.960 1.00 0.00 C ATOM 178 CG LEU A 25 -5.870 2.840 -6.225 1.00 0.00 C ATOM 179 CD1 LEU A 25 -5.784 1.860 -7.397 1.00 0.00 C ATOM 180 CD2 LEU A 25 -7.304 3.304 -5.968 1.00 0.00 C ATOM 0 H LEU A 25 -4.026 1.722 -2.875 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.570 3.497 -5.049 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.711 1.327 -5.212 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.045 1.954 -4.264 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.291 3.722 -6.501 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.228 2.313 -8.283 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.739 1.622 -7.596 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.324 0.946 -7.148 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.718 3.729 -6.882 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.911 2.454 -5.655 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.307 4.060 -5.183 1.00 0.00 H new ATOM 181 N TYR A 26 -5.765 4.441 -2.794 1.00 0.00 N ATOM 182 CA TYR A 26 -6.477 5.599 -2.277 1.00 0.00 C ATOM 183 C TYR A 26 -5.500 6.687 -1.827 1.00 0.00 C ATOM 184 O TYR A 26 -5.766 7.875 -2.005 1.00 0.00 O ATOM 185 CB TYR A 26 -7.263 5.101 -1.062 1.00 0.00 C ATOM 186 CG TYR A 26 -8.621 4.488 -1.408 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.567 5.233 -2.196 1.00 0.00 C ATOM 188 CD2 TYR A 26 -8.933 3.237 -0.971 1.00 0.00 C ATOM 189 CE1 TYR A 26 -10.776 4.687 -2.504 1.00 0.00 C ATOM 190 CE2 TYR A 26 -10.212 2.660 -1.298 1.00 0.00 C ATOM 191 CZ TYR A 26 -11.106 3.364 -2.042 1.00 0.00 C ATOM 192 OH TYR A 26 -12.313 2.819 -2.348 1.00 0.00 O ATOM 0 H TYR A 26 -5.911 3.580 -2.268 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.121 6.029 -3.044 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.664 4.358 -0.535 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -7.416 5.933 -0.375 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.318 6.225 -2.543 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.223 2.678 -0.380 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.487 5.246 -3.094 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -10.461 1.668 -0.952 1.00 0.00 H new ATOM 0 HH TYR A 26 -12.374 1.921 -1.960 1.00 0.00 H new ATOM 193 N PHE A 27 -4.392 6.244 -1.253 1.00 0.00 N ATOM 194 CA PHE A 27 -3.376 7.165 -0.776 1.00 0.00 C ATOM 195 C PHE A 27 -2.740 7.930 -1.938 1.00 0.00 C ATOM 196 O PHE A 27 -2.391 9.102 -1.798 1.00 0.00 O ATOM 197 CB PHE A 27 -2.300 6.325 -0.085 1.00 0.00 C ATOM 198 CG PHE A 27 -1.146 7.147 0.495 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.289 7.775 1.762 1.00 0.00 C ATOM 200 CD2 PHE A 27 0.015 7.277 -0.201 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.264 8.505 2.278 1.00 0.00 C ATOM 202 CE2 PHE A 27 1.084 8.040 0.338 1.00 0.00 C ATOM 203 CZ PHE A 27 0.948 8.640 1.551 1.00 0.00 C ATOM 0 H PHE A 27 -4.175 5.258 -1.107 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.822 7.893 -0.098 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.762 5.750 0.717 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.898 5.608 -0.801 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.211 7.673 2.315 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.124 6.800 -1.164 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.372 8.982 3.241 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.006 8.144 -0.215 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.762 9.219 1.961 1.00 0.00 H new ATOM 204 N LEU A 28 -2.610 7.237 -3.059 1.00 0.00 N ATOM 205 CA LEU A 28 -2.024 7.838 -4.245 1.00 0.00 C ATOM 206 C LEU A 28 -3.014 8.835 -4.851 1.00 0.00 C ATOM 207 O LEU A 28 -2.619 9.911 -5.299 1.00 0.00 O ATOM 208 CB LEU A 28 -1.569 6.754 -5.226 1.00 0.00 C ATOM 209 CG LEU A 28 -0.314 6.051 -4.702 1.00 0.00 C ATOM 210 CD1 LEU A 28 -0.156 4.667 -5.335 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.928 6.920 -4.906 1.00 0.00 C ATOM 0 H LEU A 28 -2.900 6.266 -3.171 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.127 8.398 -3.982 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.368 6.026 -5.370 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.364 7.199 -6.200 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.429 5.903 -3.628 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.743 4.189 -4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.025 4.055 -5.094 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.073 4.769 -6.417 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.805 6.397 -4.525 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.060 7.123 -5.969 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.806 7.861 -4.370 1.00 0.00 H new ATOM 212 N VAL A 29 -4.280 8.444 -4.843 1.00 0.00 N ATOM 213 CA VAL A 29 -5.328 9.290 -5.385 1.00 0.00 C ATOM 214 C VAL A 29 -5.433 10.565 -4.546 1.00 0.00 C ATOM 215 O VAL A 29 -5.594 11.657 -5.087 1.00 0.00 O ATOM 216 CB VAL A 29 -6.644 8.512 -5.457 1.00 0.00 C ATOM 217 CG1 VAL A 29 -7.829 9.457 -5.660 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.592 7.450 -6.558 1.00 0.00 C ATOM 0 H VAL A 29 -4.603 7.552 -4.469 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.087 9.590 -6.405 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.785 8.000 -4.505 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.752 8.879 -5.708 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.883 10.158 -4.827 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.699 10.009 -6.591 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.539 6.911 -6.589 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.417 7.932 -7.520 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.783 6.750 -6.350 1.00 0.00 H new ATOM 219 N LYS A 30 -5.339 10.383 -3.237 1.00 0.00 N ATOM 220 CA LYS A 30 -5.421 11.505 -2.317 1.00 0.00 C ATOM 221 C LYS A 30 -4.132 12.325 -2.403 1.00 0.00 C ATOM 222 O LYS A 30 -4.148 13.537 -2.198 1.00 0.00 O ATOM 223 CB LYS A 30 -5.745 11.018 -0.904 1.00 0.00 C ATOM 224 CG LYS A 30 -7.197 10.544 -0.807 1.00 0.00 C ATOM 225 CD LYS A 30 -7.467 9.876 0.544 1.00 0.00 C ATOM 226 CE LYS A 30 -8.964 9.631 0.744 1.00 0.00 C ATOM 227 NZ LYS A 30 -9.426 8.519 -0.116 1.00 0.00 N ATOM 0 H LYS A 30 -5.207 9.475 -2.791 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.241 12.167 -2.597 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.074 10.203 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.573 11.823 -0.190 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.870 11.392 -0.938 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.409 9.841 -1.613 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.929 8.930 0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.087 10.506 1.348 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.164 9.397 1.790 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.522 10.537 0.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.444 8.366 0.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.253 8.757 -1.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.906 7.652 0.129 1.00 0.00 H new ATOM 228 N GLY A 31 -3.045 11.631 -2.708 1.00 0.00 N ATOM 229 CA GLY A 31 -1.750 12.280 -2.823 1.00 0.00 C ATOM 230 C GLY A 31 -1.721 13.235 -4.016 1.00 0.00 C ATOM 231 O GLY A 31 -1.246 14.363 -3.900 1.00 0.00 O ATOM 0 H GLY A 31 -3.035 10.625 -2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.532 12.829 -1.907 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.970 11.527 -2.936 1.00 0.00 H new ATOM 232 N MET A 32 -2.234 12.748 -5.137 1.00 0.00 N ATOM 233 CA MET A 32 -2.272 13.545 -6.351 1.00 0.00 C ATOM 234 C MET A 32 -3.398 14.579 -6.293 1.00 0.00 C ATOM 235 O MET A 32 -3.296 15.648 -6.892 1.00 0.00 O ATOM 236 CB MET A 32 -2.482 12.629 -7.558 1.00 0.00 C ATOM 237 CG MET A 32 -1.241 11.772 -7.818 1.00 0.00 C ATOM 238 SD MET A 32 -1.469 10.801 -9.298 1.00 0.00 S ATOM 239 CE MET A 32 -2.395 9.429 -8.630 1.00 0.00 C ATOM 0 H MET A 32 -2.627 11.811 -5.229 1.00 0.00 H new ATOM 0 HA MET A 32 -1.323 14.073 -6.446 1.00 0.00 H new ATOM 0 HB2 MET A 32 -3.344 11.984 -7.384 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.705 13.229 -8.440 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.364 12.410 -7.923 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.057 11.116 -6.967 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.623 8.721 -9.427 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.804 8.931 -7.861 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.324 9.795 -8.194 1.00 0.00 H new ATOM 312 N ALA A 44 5.985 10.990 0.162 1.00 0.00 N ATOM 313 CA ALA A 44 5.878 10.041 -0.933 1.00 0.00 C ATOM 314 C ALA A 44 5.824 8.620 -0.367 1.00 0.00 C ATOM 315 O ALA A 44 5.006 7.809 -0.794 1.00 0.00 O ATOM 316 CB ALA A 44 7.053 10.239 -1.895 1.00 0.00 C ATOM 0 HA ALA A 44 4.960 10.207 -1.497 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.974 9.528 -2.717 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.032 11.254 -2.291 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.990 10.076 -1.363 1.00 0.00 H new ATOM 317 N ILE A 45 6.707 8.364 0.589 1.00 0.00 N ATOM 318 CA ILE A 45 6.770 7.055 1.218 1.00 0.00 C ATOM 319 C ILE A 45 5.465 6.795 1.973 1.00 0.00 C ATOM 320 O ILE A 45 4.922 5.692 1.919 1.00 0.00 O ATOM 321 CB ILE A 45 8.020 6.939 2.091 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.291 6.957 1.239 1.00 0.00 C ATOM 323 CG2 ILE A 45 7.947 5.703 2.991 1.00 0.00 C ATOM 324 CD1 ILE A 45 9.580 5.573 0.661 1.00 0.00 C ATOM 0 H ILE A 45 7.384 9.040 0.943 1.00 0.00 H new ATOM 0 HA ILE A 45 6.864 6.274 0.464 1.00 0.00 H new ATOM 0 HB ILE A 45 8.062 7.810 2.744 1.00 0.00 H new ATOM 0 HG12 ILE A 45 9.180 7.678 0.429 1.00 0.00 H new ATOM 0 HG13 ILE A 45 10.135 7.286 1.845 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.848 5.644 3.602 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.074 5.776 3.639 1.00 0.00 H new ATOM 0 HG23 ILE A 45 7.867 4.808 2.374 1.00 0.00 H new ATOM 0 HD11 ILE A 45 10.488 5.612 0.060 1.00 0.00 H new ATOM 0 HD12 ILE A 45 9.714 4.860 1.474 1.00 0.00 H new ATOM 0 HD13 ILE A 45 8.744 5.258 0.036 1.00 0.00 H new ATOM 325 N THR A 46 4.999 7.826 2.660 1.00 0.00 N ATOM 326 CA THR A 46 3.769 7.723 3.424 1.00 0.00 C ATOM 327 C THR A 46 2.593 7.391 2.502 1.00 0.00 C ATOM 328 O THR A 46 1.634 6.748 2.922 1.00 0.00 O ATOM 329 CB THR A 46 3.582 9.031 4.200 1.00 0.00 C ATOM 330 OG1 THR A 46 4.695 9.066 5.091 1.00 0.00 O ATOM 331 CG2 THR A 46 2.366 8.992 5.126 1.00 0.00 C ATOM 0 H THR A 46 5.452 8.739 2.703 1.00 0.00 H new ATOM 0 HA THR A 46 3.819 6.905 4.143 1.00 0.00 H new ATOM 0 HB THR A 46 3.478 9.859 3.499 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.655 9.882 5.632 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.279 9.943 5.652 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.465 8.819 4.537 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.486 8.186 5.850 1.00 0.00 H new ATOM 332 N THR A 47 2.705 7.849 1.264 1.00 0.00 N ATOM 333 CA THR A 47 1.668 7.611 0.280 1.00 0.00 C ATOM 334 C THR A 47 1.880 6.258 -0.405 1.00 0.00 C ATOM 335 O THR A 47 0.943 5.685 -0.957 1.00 0.00 O ATOM 336 CB THR A 47 1.655 8.788 -0.694 1.00 0.00 C ATOM 337 OG1 THR A 47 1.477 9.928 0.141 1.00 0.00 O ATOM 338 CG2 THR A 47 0.422 8.793 -1.598 1.00 0.00 C ATOM 0 H THR A 47 3.502 8.385 0.921 1.00 0.00 H new ATOM 0 HA THR A 47 0.687 7.552 0.751 1.00 0.00 H new ATOM 0 HB THR A 47 2.554 8.756 -1.310 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.541 9.981 0.427 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.466 9.651 -2.269 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.397 7.875 -2.185 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.478 8.857 -0.986 1.00 0.00 H new ATOM 339 N LEU A 48 3.119 5.790 -0.344 1.00 0.00 N ATOM 340 CA LEU A 48 3.467 4.517 -0.952 1.00 0.00 C ATOM 341 C LEU A 48 3.577 3.451 0.140 1.00 0.00 C ATOM 342 O LEU A 48 4.192 2.404 -0.070 1.00 0.00 O ATOM 343 CB LEU A 48 4.730 4.660 -1.803 1.00 0.00 C ATOM 344 CG LEU A 48 4.361 4.950 -3.259 1.00 0.00 C ATOM 345 CD1 LEU A 48 3.853 6.383 -3.421 1.00 0.00 C ATOM 346 CD2 LEU A 48 5.537 4.648 -4.191 1.00 0.00 C ATOM 0 H LEU A 48 3.893 6.269 0.117 1.00 0.00 H new ATOM 0 HA LEU A 48 2.684 4.192 -1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.351 5.465 -1.411 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.320 3.746 -1.746 1.00 0.00 H new ATOM 0 HG LEU A 48 3.545 4.287 -3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.598 6.563 -4.465 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.968 6.528 -2.801 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.630 7.082 -3.112 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.250 4.862 -5.220 1.00 0.00 H new ATOM 0 HD22 LEU A 48 6.389 5.270 -3.915 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.811 3.597 -4.102 1.00 0.00 H new ATOM 347 N VAL A 49 2.978 3.753 1.281 1.00 0.00 N ATOM 348 CA VAL A 49 3.001 2.835 2.406 1.00 0.00 C ATOM 349 C VAL A 49 2.335 1.518 1.997 1.00 0.00 C ATOM 350 O VAL A 49 2.890 0.441 2.219 1.00 0.00 O ATOM 351 CB VAL A 49 2.345 3.481 3.628 1.00 0.00 C ATOM 352 CG1 VAL A 49 1.505 2.464 4.400 1.00 0.00 C ATOM 353 CG2 VAL A 49 3.393 4.129 4.533 1.00 0.00 C ATOM 0 H VAL A 49 2.473 4.622 1.451 1.00 0.00 H new ATOM 0 HA VAL A 49 4.029 2.608 2.690 1.00 0.00 H new ATOM 0 HB VAL A 49 1.677 4.266 3.275 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.050 2.949 5.264 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.723 2.070 3.751 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.142 1.647 4.737 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.901 4.581 5.394 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.098 3.371 4.874 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.929 4.898 3.977 1.00 0.00 H new ATOM 354 N PRO A 50 1.124 1.647 1.392 1.00 0.00 N ATOM 355 CA PRO A 50 0.379 0.483 0.951 1.00 0.00 C ATOM 356 C PRO A 50 0.990 -0.110 -0.321 1.00 0.00 C ATOM 357 O PRO A 50 0.817 -1.294 -0.604 1.00 0.00 O ATOM 358 CB PRO A 50 -1.044 0.981 0.750 1.00 0.00 C ATOM 359 CG PRO A 50 -0.943 2.493 0.636 1.00 0.00 C ATOM 360 CD PRO A 50 0.440 2.907 1.111 1.00 0.00 C ATOM 0 HA PRO A 50 0.404 -0.332 1.675 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.486 0.550 -0.149 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.680 0.694 1.587 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -1.103 2.809 -0.395 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.713 2.973 1.240 1.00 0.00 H new ATOM 0 HD2 PRO A 50 0.966 3.482 0.349 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.383 3.534 2.001 1.00 0.00 H new ATOM 361 N ALA A 51 1.692 0.740 -1.053 1.00 0.00 N ATOM 362 CA ALA A 51 2.328 0.315 -2.288 1.00 0.00 C ATOM 363 C ALA A 51 3.490 -0.624 -1.961 1.00 0.00 C ATOM 364 O ALA A 51 3.681 -1.638 -2.628 1.00 0.00 O ATOM 365 CB ALA A 51 2.779 1.545 -3.081 1.00 0.00 C ATOM 0 H ALA A 51 1.835 1.722 -0.815 1.00 0.00 H new ATOM 0 HA ALA A 51 1.624 -0.235 -2.912 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.256 1.226 -4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.913 2.165 -3.314 1.00 0.00 H new ATOM 0 HB3 ALA A 51 3.489 2.121 -2.487 1.00 0.00 H new ATOM 366 N ILE A 52 4.240 -0.252 -0.930 1.00 0.00 N ATOM 367 CA ILE A 52 5.376 -1.049 -0.509 1.00 0.00 C ATOM 368 C ILE A 52 4.876 -2.320 0.182 1.00 0.00 C ATOM 369 O ILE A 52 5.440 -3.397 -0.005 1.00 0.00 O ATOM 370 CB ILE A 52 6.322 -0.213 0.358 1.00 0.00 C ATOM 371 CG1 ILE A 52 6.993 0.882 -0.465 1.00 0.00 C ATOM 372 CG2 ILE A 52 7.344 -1.106 1.070 1.00 0.00 C ATOM 373 CD1 ILE A 52 7.448 2.042 0.426 1.00 0.00 C ATOM 0 H ILE A 52 4.081 0.590 -0.377 1.00 0.00 H new ATOM 0 HA ILE A 52 5.961 -1.364 -1.373 1.00 0.00 H new ATOM 0 HB ILE A 52 5.733 0.282 1.130 1.00 0.00 H new ATOM 0 HG12 ILE A 52 7.851 0.469 -0.995 1.00 0.00 H new ATOM 0 HG13 ILE A 52 6.299 1.250 -1.220 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.004 -0.489 1.679 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.822 -1.819 1.708 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.934 -1.646 0.329 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.923 2.808 -0.188 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.585 2.469 0.936 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.161 1.675 1.165 1.00 0.00 H new ATOM 374 N ALA A 53 3.820 -2.153 0.966 1.00 0.00 N ATOM 375 CA ALA A 53 3.237 -3.271 1.682 1.00 0.00 C ATOM 376 C ALA A 53 2.758 -4.325 0.675 1.00 0.00 C ATOM 377 O ALA A 53 2.929 -5.522 0.899 1.00 0.00 O ATOM 378 CB ALA A 53 2.103 -2.768 2.582 1.00 0.00 C ATOM 0 H ALA A 53 3.354 -1.259 1.120 1.00 0.00 H new ATOM 0 HA ALA A 53 3.980 -3.742 2.325 1.00 0.00 H new ATOM 0 HB1 ALA A 53 1.665 -3.609 3.120 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.499 -2.046 3.297 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.338 -2.290 1.970 1.00 0.00 H new ATOM 379 N PHE A 54 2.171 -3.838 -0.408 1.00 0.00 N ATOM 380 CA PHE A 54 1.670 -4.718 -1.444 1.00 0.00 C ATOM 381 C PHE A 54 2.818 -5.428 -2.166 1.00 0.00 C ATOM 382 O PHE A 54 2.730 -6.623 -2.457 1.00 0.00 O ATOM 383 CB PHE A 54 0.919 -3.844 -2.451 1.00 0.00 C ATOM 384 CG PHE A 54 0.450 -4.589 -3.701 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.671 -5.360 -3.653 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.183 -4.484 -4.909 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.108 -6.055 -4.813 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.770 -5.147 -6.020 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.401 -5.952 -5.971 1.00 0.00 C ATOM 0 H PHE A 54 2.032 -2.844 -0.589 1.00 0.00 H new ATOM 0 HA PHE A 54 1.026 -5.479 -1.003 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.052 -3.404 -1.958 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.566 -3.021 -2.754 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.229 -5.444 -2.732 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.074 -3.874 -4.946 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.999 -6.664 -4.775 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.330 -5.063 -6.939 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.729 -6.482 -6.853 1.00 0.00 H new ATOM 390 N THR A 55 3.869 -4.666 -2.435 1.00 0.00 N ATOM 391 CA THR A 55 5.033 -5.208 -3.114 1.00 0.00 C ATOM 392 C THR A 55 5.668 -6.321 -2.279 1.00 0.00 C ATOM 393 O THR A 55 6.107 -7.333 -2.820 1.00 0.00 O ATOM 394 CB THR A 55 5.987 -4.049 -3.409 1.00 0.00 C ATOM 395 OG1 THR A 55 5.212 -3.158 -4.208 1.00 0.00 O ATOM 396 CG2 THR A 55 7.139 -4.462 -4.324 1.00 0.00 C ATOM 0 H THR A 55 3.938 -3.677 -2.194 1.00 0.00 H new ATOM 0 HA THR A 55 4.759 -5.673 -4.061 1.00 0.00 H new ATOM 0 HB THR A 55 6.387 -3.659 -2.473 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.662 -2.592 -3.627 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.787 -3.604 -4.503 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.713 -5.258 -3.850 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.740 -4.819 -5.273 1.00 0.00 H new ATOM 397 N MET A 56 5.700 -6.092 -0.972 1.00 0.00 N ATOM 398 CA MET A 56 6.272 -7.063 -0.057 1.00 0.00 C ATOM 399 C MET A 56 5.397 -8.316 0.036 1.00 0.00 C ATOM 400 O MET A 56 5.908 -9.433 0.104 1.00 0.00 O ATOM 401 CB MET A 56 6.416 -6.436 1.329 1.00 0.00 C ATOM 402 CG MET A 56 7.586 -5.452 1.366 1.00 0.00 C ATOM 403 SD MET A 56 7.559 -4.527 2.893 1.00 0.00 S ATOM 404 CE MET A 56 8.344 -5.706 3.984 1.00 0.00 C ATOM 0 H MET A 56 5.339 -5.248 -0.527 1.00 0.00 H new ATOM 0 HA MET A 56 7.251 -7.356 -0.436 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.494 -5.920 1.596 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.571 -7.219 2.072 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.529 -5.992 1.275 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.526 -4.771 0.517 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.408 -5.286 4.988 1.00 0.00 H new ATOM 0 HE2 MET A 56 7.756 -6.624 4.012 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.347 -5.928 3.619 1.00 0.00 H new ATOM 405 N TYR A 57 4.095 -8.086 0.036 1.00 0.00 N ATOM 406 CA TYR A 57 3.141 -9.182 0.122 1.00 0.00 C ATOM 407 C TYR A 57 3.098 -9.972 -1.185 1.00 0.00 C ATOM 408 O TYR A 57 2.794 -11.164 -1.185 1.00 0.00 O ATOM 409 CB TYR A 57 1.774 -8.534 0.357 1.00 0.00 C ATOM 410 CG TYR A 57 0.597 -9.502 0.231 1.00 0.00 C ATOM 411 CD1 TYR A 57 0.276 -10.392 1.319 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.149 -9.523 -0.907 1.00 0.00 C ATOM 413 CE1 TYR A 57 -0.770 -11.254 1.205 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.258 -10.436 -1.026 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.558 -11.274 -0.002 1.00 0.00 C ATOM 416 OH TYR A 57 -2.606 -12.136 -0.112 1.00 0.00 O ATOM 0 H TYR A 57 3.675 -7.158 -0.022 1.00 0.00 H new ATOM 0 HA TYR A 57 3.419 -9.872 0.919 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.760 -8.089 1.352 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.641 -7.721 -0.357 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.866 -10.374 2.224 1.00 0.00 H new ATOM 0 HD2 TYR A 57 0.090 -8.855 -1.721 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.010 -11.923 2.018 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.850 -10.453 -1.929 1.00 0.00 H new ATOM 417 N LEU A 58 3.401 -9.276 -2.272 1.00 0.00 N ATOM 418 CA LEU A 58 3.403 -9.898 -3.586 1.00 0.00 C ATOM 419 C LEU A 58 4.686 -10.712 -3.760 1.00 0.00 C ATOM 420 O LEU A 58 4.658 -11.820 -4.297 1.00 0.00 O ATOM 421 CB LEU A 58 3.187 -8.850 -4.679 1.00 0.00 C ATOM 422 CG LEU A 58 2.806 -9.520 -5.998 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.308 -9.830 -6.043 1.00 0.00 C ATOM 424 CD2 LEU A 58 3.250 -8.673 -7.193 1.00 0.00 C ATOM 0 H LEU A 58 3.647 -8.286 -2.269 1.00 0.00 H new ATOM 0 HA LEU A 58 2.569 -10.594 -3.676 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.402 -8.158 -4.376 1.00 0.00 H new ATOM 0 HB3 LEU A 58 4.096 -8.263 -4.812 1.00 0.00 H new ATOM 0 HG LEU A 58 3.335 -10.471 -6.062 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.063 -10.306 -6.992 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.050 -10.501 -5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.742 -8.904 -5.945 1.00 0.00 H new ATOM 0 HD21 LEU A 58 2.966 -9.173 -8.119 1.00 0.00 H new ATOM 0 HD22 LEU A 58 2.768 -7.696 -7.146 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.332 -8.545 -7.166 1.00 0.00 H new ATOM 425 N SER A 59 5.785 -10.132 -3.295 1.00 0.00 N ATOM 426 CA SER A 59 7.074 -10.788 -3.393 1.00 0.00 C ATOM 427 C SER A 59 7.049 -12.113 -2.628 1.00 0.00 C ATOM 428 O SER A 59 7.808 -13.030 -2.943 1.00 0.00 O ATOM 429 CB SER A 59 8.191 -9.891 -2.855 1.00 0.00 C ATOM 430 OG SER A 59 8.030 -9.610 -1.469 1.00 0.00 O ATOM 0 H SER A 59 5.806 -9.215 -2.850 1.00 0.00 H new ATOM 0 HA SER A 59 7.275 -10.986 -4.446 1.00 0.00 H new ATOM 0 HB2 SER A 59 9.154 -10.375 -3.017 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.206 -8.956 -3.415 1.00 0.00 H new ATOM 0 HG SER A 59 7.092 -9.739 -1.216 1.00 0.00 H new ATOM 431 N MET A 60 6.167 -12.173 -1.642 1.00 0.00 N ATOM 432 CA MET A 60 6.030 -13.371 -0.832 1.00 0.00 C ATOM 433 C MET A 60 4.949 -14.295 -1.394 1.00 0.00 C ATOM 434 O MET A 60 5.139 -15.507 -1.471 1.00 0.00 O ATOM 435 CB MET A 60 5.672 -12.978 0.602 1.00 0.00 C ATOM 436 CG MET A 60 5.669 -14.201 1.524 1.00 0.00 C ATOM 437 SD MET A 60 5.445 -13.692 3.218 1.00 0.00 S ATOM 438 CE MET A 60 3.669 -13.521 3.257 1.00 0.00 C ATOM 0 H MET A 60 5.540 -11.411 -1.385 1.00 0.00 H new ATOM 0 HA MET A 60 6.979 -13.906 -0.846 1.00 0.00 H new ATOM 0 HB2 MET A 60 6.387 -12.243 0.970 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.691 -12.504 0.618 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.871 -14.883 1.233 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.607 -14.746 1.421 1.00 0.00 H new ATOM 0 HE1 MET A 60 3.398 -12.681 3.897 1.00 0.00 H new ATOM 0 HE2 MET A 60 3.298 -13.343 2.248 1.00 0.00 H new ATOM 0 HE3 MET A 60 3.224 -14.435 3.651 1.00 0.00 H new ATOM 439 N LEU A 61 3.834 -13.684 -1.773 1.00 0.00 N ATOM 440 CA LEU A 61 2.723 -14.438 -2.326 1.00 0.00 C ATOM 441 C LEU A 61 3.191 -15.199 -3.567 1.00 0.00 C ATOM 442 O LEU A 61 3.128 -16.427 -3.607 1.00 0.00 O ATOM 443 CB LEU A 61 1.530 -13.514 -2.589 1.00 0.00 C ATOM 444 CG LEU A 61 0.339 -14.314 -3.120 1.00 0.00 C ATOM 445 CD1 LEU A 61 -0.285 -15.169 -2.015 1.00 0.00 C ATOM 446 CD2 LEU A 61 -0.690 -13.395 -3.782 1.00 0.00 C ATOM 0 H LEU A 61 3.678 -12.678 -1.708 1.00 0.00 H new ATOM 0 HA LEU A 61 2.375 -15.182 -1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 61 1.250 -13.001 -1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 61 1.810 -12.746 -3.310 1.00 0.00 H new ATOM 0 HG LEU A 61 0.703 -14.996 -3.889 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -1.129 -15.727 -2.420 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.459 -15.866 -1.630 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.630 -14.524 -1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.526 -13.990 -4.150 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.054 -12.671 -3.053 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -0.225 -12.868 -4.615 1.00 0.00 H new ATOM 447 N LEU A 62 3.654 -14.438 -4.549 1.00 0.00 N ATOM 448 CA LEU A 62 4.135 -15.026 -5.787 1.00 0.00 C ATOM 449 C LEU A 62 5.455 -15.754 -5.522 1.00 0.00 C ATOM 450 O LEU A 62 5.737 -16.781 -6.139 1.00 0.00 O ATOM 451 CB LEU A 62 4.229 -13.963 -6.884 1.00 0.00 C ATOM 452 CG LEU A 62 2.907 -13.866 -7.648 1.00 0.00 C ATOM 453 CD1 LEU A 62 1.767 -13.445 -6.723 1.00 0.00 C ATOM 454 CD2 LEU A 62 3.040 -12.933 -8.856 1.00 0.00 C ATOM 0 H LEU A 62 3.706 -13.420 -4.512 1.00 0.00 H new ATOM 0 HA LEU A 62 3.428 -15.770 -6.155 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.473 -12.997 -6.443 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.037 -14.212 -7.572 1.00 0.00 H new ATOM 0 HG LEU A 62 2.660 -14.857 -8.030 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.840 -13.384 -7.293 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.655 -14.180 -5.926 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.991 -12.470 -6.290 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.087 -12.881 -9.382 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.322 -11.936 -8.517 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.806 -13.317 -9.530 1.00 0.00 H new ATOM 455 N GLY A 63 6.229 -15.194 -4.603 1.00 0.00 N ATOM 456 CA GLY A 63 7.509 -15.778 -4.249 1.00 0.00 C ATOM 457 C GLY A 63 8.544 -15.540 -5.354 1.00 0.00 C ATOM 458 O GLY A 63 9.291 -16.452 -5.713 1.00 0.00 O ATOM 0 H GLY A 63 5.993 -14.342 -4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 63 7.864 -15.346 -3.314 1.00 0.00 H new ATOM 0 HA3 GLY A 63 7.391 -16.848 -4.081 1.00 0.00 H new ATOM 459 N TYR A 64 8.550 -14.315 -5.862 1.00 0.00 N ATOM 460 CA TYR A 64 9.479 -13.952 -6.919 1.00 0.00 C ATOM 461 C TYR A 64 10.553 -12.994 -6.396 1.00 0.00 C ATOM 462 O TYR A 64 11.595 -12.822 -7.027 1.00 0.00 O ATOM 463 CB TYR A 64 8.646 -13.234 -7.983 1.00 0.00 C ATOM 464 CG TYR A 64 8.421 -11.747 -7.700 1.00 0.00 C ATOM 465 CD1 TYR A 64 9.397 -10.779 -8.125 1.00 0.00 C ATOM 466 CD2 TYR A 64 7.299 -11.344 -7.045 1.00 0.00 C ATOM 467 CE1 TYR A 64 9.198 -9.456 -7.873 1.00 0.00 C ATOM 468 CE2 TYR A 64 7.087 -9.944 -6.780 1.00 0.00 C ATOM 469 CZ TYR A 64 8.006 -9.028 -7.181 1.00 0.00 C ATOM 470 OH TYR A 64 7.808 -7.706 -6.930 1.00 0.00 O ATOM 0 H TYR A 64 7.928 -13.564 -5.562 1.00 0.00 H new ATOM 0 HA TYR A 64 9.983 -14.836 -7.310 1.00 0.00 H new ATOM 0 HB2 TYR A 64 9.141 -13.339 -8.949 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.678 -13.728 -8.066 1.00 0.00 H new ATOM 0 HD1 TYR A 64 10.287 -11.102 -8.644 1.00 0.00 H new ATOM 0 HD2 TYR A 64 6.569 -12.072 -6.724 1.00 0.00 H new ATOM 0 HE1 TYR A 64 9.930 -8.728 -8.190 1.00 0.00 H new ATOM 0 HE2 TYR A 64 6.196 -9.622 -6.262 1.00 0.00 H new ATOM 0 HH TYR A 64 6.958 -7.586 -6.458 1.00 0.00 H new ATOM 471 N GLY A 65 10.261 -12.395 -5.252 1.00 0.00 N ATOM 472 CA GLY A 65 11.188 -11.458 -4.639 1.00 0.00 C ATOM 473 C GLY A 65 11.472 -11.840 -3.184 1.00 0.00 C ATOM 474 O GLY A 65 12.160 -11.112 -2.471 1.00 0.00 O ATOM 0 H GLY A 65 9.395 -12.540 -4.732 1.00 0.00 H new ATOM 0 HA2 GLY A 65 12.121 -11.442 -5.203 1.00 0.00 H new ATOM 0 HA3 GLY A 65 10.773 -10.451 -4.680 1.00 0.00 H new ATOM 475 N LEU A 66 10.926 -12.981 -2.788 1.00 0.00 N ATOM 476 CA LEU A 66 11.112 -13.469 -1.433 1.00 0.00 C ATOM 477 C LEU A 66 11.749 -14.859 -1.477 1.00 0.00 C ATOM 478 O LEU A 66 12.834 -15.063 -0.937 1.00 0.00 O ATOM 479 CB LEU A 66 9.790 -13.424 -0.660 1.00 0.00 C ATOM 480 CG LEU A 66 10.049 -13.155 0.823 1.00 0.00 C ATOM 481 CD1 LEU A 66 11.036 -14.171 1.402 1.00 0.00 C ATOM 482 CD2 LEU A 66 10.507 -11.714 1.050 1.00 0.00 C ATOM 0 H LEU A 66 10.355 -13.581 -3.383 1.00 0.00 H new ATOM 0 HA LEU A 66 11.798 -12.821 -0.887 1.00 0.00 H new ATOM 0 HB2 LEU A 66 9.147 -12.645 -1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 66 9.260 -14.369 -0.778 1.00 0.00 H new ATOM 0 HG LEU A 66 9.109 -13.279 1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 66 11.202 -13.956 2.458 1.00 0.00 H new ATOM 0 HD12 LEU A 66 10.628 -15.176 1.296 1.00 0.00 H new ATOM 0 HD13 LEU A 66 11.982 -14.105 0.865 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.684 -11.552 2.113 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.429 -11.534 0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.735 -11.028 0.701 1.00 0.00 H new