USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 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 NoAdj-H: A 54 PHE H : A 54 PHE N : A 20 MET SD :(H bumps) USER MOD Set 1.1: A 26 TYR OH : rot 180:sc= 0.526 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 165:sc= 0.625 (180deg=0) USER MOD Set 2.1: A 20 MET CE :methyl -110:sc= -34.3! (180deg=-44.1!) USER MOD Set 2.2: A 24 THR OG1 : rot 94:sc= -33.5! 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 -70:sc= 0.505 USER MOD Single : A 55 THR OG1 : rot 94:sc= 1.24 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 165:sc= -23.3! (180deg=-25.2!) USER MOD ----------------------------------------------------------------- ATOM 52 N GLU A 9 -3.434 -19.441 4.811 1.00 0.00 N ATOM 53 CA GLU A 9 -2.481 -18.379 5.089 1.00 0.00 C ATOM 54 C GLU A 9 -2.130 -17.631 3.801 1.00 0.00 C ATOM 55 O GLU A 9 -1.900 -16.423 3.826 1.00 0.00 O ATOM 56 CB GLU A 9 -1.224 -18.934 5.762 1.00 0.00 C ATOM 57 CG GLU A 9 -1.550 -19.507 7.144 1.00 0.00 C ATOM 58 CD GLU A 9 -1.957 -18.398 8.116 1.00 0.00 C ATOM 59 OE1 GLU A 9 -1.109 -17.594 8.529 1.00 0.00 O ATOM 60 OE2 GLU A 9 -3.136 -18.304 8.490 1.00 0.00 O ATOM 0 HA GLU A 9 -2.942 -17.674 5.781 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.785 -19.711 5.136 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.479 -18.144 5.858 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.357 -20.235 7.059 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.682 -20.038 7.535 1.00 0.00 H new ATOM 61 N TRP A 10 -2.099 -18.379 2.709 1.00 0.00 N ATOM 62 CA TRP A 10 -1.779 -17.802 1.414 1.00 0.00 C ATOM 63 C TRP A 10 -2.959 -16.930 0.981 1.00 0.00 C ATOM 64 O TRP A 10 -2.768 -15.879 0.373 1.00 0.00 O ATOM 65 CB TRP A 10 -1.436 -18.892 0.397 1.00 0.00 C ATOM 66 CG TRP A 10 -1.284 -18.379 -1.036 1.00 0.00 C ATOM 67 CD1 TRP A 10 -0.322 -17.590 -1.533 1.00 0.00 C ATOM 68 CD2 TRP A 10 -2.129 -18.629 -2.151 1.00 0.00 C ATOM 69 NE1 TRP A 10 -0.518 -17.337 -2.876 1.00 0.00 N ATOM 70 CE2 TRP A 10 -1.674 -18.005 -3.260 1.00 0.00 C ATOM 71 CE3 TRP A 10 -3.305 -19.406 -2.202 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -2.294 -18.062 -4.514 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -3.923 -19.462 -3.458 1.00 0.00 C ATOM 74 CH2 TRP A 10 -3.455 -18.822 -4.598 1.00 0.00 C ATOM 0 H TRP A 10 -2.290 -19.381 2.694 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.889 -17.176 1.480 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.508 -19.377 0.699 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.216 -19.653 0.419 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.503 -17.201 -0.955 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.076 -16.765 -3.476 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.700 -19.919 -1.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.891 -17.543 -5.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.828 -20.045 -3.546 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.984 -18.913 -5.535 1.00 0.00 H new ATOM 75 N ILE A 11 -4.152 -17.400 1.312 1.00 0.00 N ATOM 76 CA ILE A 11 -5.365 -16.675 0.966 1.00 0.00 C ATOM 77 C ILE A 11 -5.454 -15.404 1.812 1.00 0.00 C ATOM 78 O ILE A 11 -5.849 -14.351 1.315 1.00 0.00 O ATOM 79 CB ILE A 11 -6.587 -17.585 1.093 1.00 0.00 C ATOM 80 CG1 ILE A 11 -6.564 -18.689 0.032 1.00 0.00 C ATOM 81 CG2 ILE A 11 -7.884 -16.773 1.047 1.00 0.00 C ATOM 82 CD1 ILE A 11 -7.096 -18.172 -1.307 1.00 0.00 C ATOM 0 H ILE A 11 -4.306 -18.273 1.816 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.337 -16.362 -0.078 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.547 -18.074 2.066 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.545 -19.056 -0.094 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.168 -19.533 0.366 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.737 -17.445 1.139 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.895 -16.058 1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.945 -16.238 0.099 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.069 -18.975 -2.044 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.123 -17.828 -1.182 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.475 -17.344 -1.650 1.00 0.00 H new ATOM 83 N TRP A 12 -5.082 -15.546 3.075 1.00 0.00 N ATOM 84 CA TRP A 12 -5.115 -14.421 3.995 1.00 0.00 C ATOM 85 C TRP A 12 -4.081 -13.395 3.525 1.00 0.00 C ATOM 86 O TRP A 12 -4.310 -12.190 3.621 1.00 0.00 O ATOM 87 CB TRP A 12 -4.886 -14.884 5.435 1.00 0.00 C ATOM 88 CG TRP A 12 -4.790 -13.742 6.449 1.00 0.00 C ATOM 89 CD1 TRP A 12 -3.699 -13.290 7.080 1.00 0.00 C ATOM 90 CD2 TRP A 12 -5.836 -12.914 6.939 1.00 0.00 C ATOM 91 NE1 TRP A 12 -4.002 -12.240 7.925 1.00 0.00 N ATOM 92 CE2 TRP A 12 -5.368 -12.010 7.827 1.00 0.00 C ATOM 93 CE3 TRP A 12 -7.206 -12.947 6.610 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -6.158 -11.057 8.482 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -7.996 -11.995 7.265 1.00 0.00 C ATOM 96 CH2 TRP A 12 -7.515 -11.064 8.179 1.00 0.00 C ATOM 0 H TRP A 12 -4.756 -16.422 3.483 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.098 -13.950 3.993 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.701 -15.547 5.726 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.968 -15.470 5.476 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -2.707 -13.695 6.945 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.344 -11.728 8.513 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.616 -13.655 5.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.736 -10.354 9.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.053 -11.983 7.045 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.185 -10.357 8.646 1.00 0.00 H new ATOM 97 N LEU A 13 -2.967 -13.911 3.029 1.00 0.00 N ATOM 98 CA LEU A 13 -1.898 -13.054 2.544 1.00 0.00 C ATOM 99 C LEU A 13 -2.370 -12.315 1.290 1.00 0.00 C ATOM 100 O LEU A 13 -2.094 -11.128 1.123 1.00 0.00 O ATOM 101 CB LEU A 13 -0.616 -13.863 2.333 1.00 0.00 C ATOM 102 CG LEU A 13 0.485 -12.980 1.745 1.00 0.00 C ATOM 103 CD1 LEU A 13 0.904 -11.892 2.738 1.00 0.00 C ATOM 104 CD2 LEU A 13 1.676 -13.822 1.282 1.00 0.00 C ATOM 0 H LEU A 13 -2.781 -14.911 2.952 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.652 -12.296 3.288 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.284 -14.284 3.282 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.814 -14.701 1.665 1.00 0.00 H new ATOM 0 HG LEU A 13 0.085 -12.477 0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.688 -11.278 2.295 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.044 -11.266 2.976 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.278 -12.357 3.650 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.444 -13.169 0.868 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.085 -14.371 2.130 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.348 -14.526 0.518 1.00 0.00 H new ATOM 105 N ALA A 14 -3.075 -13.048 0.441 1.00 0.00 N ATOM 106 CA ALA A 14 -3.589 -12.477 -0.793 1.00 0.00 C ATOM 107 C ALA A 14 -4.551 -11.335 -0.459 1.00 0.00 C ATOM 108 O ALA A 14 -4.508 -10.279 -1.090 1.00 0.00 O ATOM 109 CB ALA A 14 -4.254 -13.575 -1.625 1.00 0.00 C ATOM 0 H ALA A 14 -3.303 -14.032 0.583 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.778 -12.061 -1.391 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.640 -13.147 -2.550 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.522 -14.347 -1.860 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.075 -14.014 -1.058 1.00 0.00 H new ATOM 110 N LEU A 15 -5.394 -11.584 0.531 1.00 0.00 N ATOM 111 CA LEU A 15 -6.365 -10.591 0.956 1.00 0.00 C ATOM 112 C LEU A 15 -5.629 -9.382 1.538 1.00 0.00 C ATOM 113 O LEU A 15 -6.010 -8.239 1.289 1.00 0.00 O ATOM 114 CB LEU A 15 -7.383 -11.210 1.915 1.00 0.00 C ATOM 115 CG LEU A 15 -8.316 -12.162 1.165 1.00 0.00 C ATOM 116 CD1 LEU A 15 -8.884 -13.228 2.104 1.00 0.00 C ATOM 117 CD2 LEU A 15 -9.420 -11.389 0.439 1.00 0.00 C ATOM 0 H LEU A 15 -5.425 -12.460 1.052 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.943 -10.235 0.103 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.864 -11.749 2.707 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.965 -10.423 2.394 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.733 -12.682 0.404 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.544 -13.891 1.545 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.067 -13.807 2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.447 -12.746 2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.069 -12.089 -0.086 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.006 -10.825 1.164 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.972 -10.702 -0.279 1.00 0.00 H new ATOM 118 N GLY A 16 -4.587 -9.676 2.302 1.00 0.00 N ATOM 119 CA GLY A 16 -3.794 -8.627 2.923 1.00 0.00 C ATOM 120 C GLY A 16 -3.138 -7.739 1.865 1.00 0.00 C ATOM 121 O GLY A 16 -3.078 -6.520 2.023 1.00 0.00 O ATOM 0 H GLY A 16 -4.273 -10.625 2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.428 -8.021 3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.027 -9.072 3.556 1.00 0.00 H new ATOM 122 N THR A 17 -2.662 -8.382 0.808 1.00 0.00 N ATOM 123 CA THR A 17 -2.012 -7.665 -0.275 1.00 0.00 C ATOM 124 C THR A 17 -3.037 -6.844 -1.060 1.00 0.00 C ATOM 125 O THR A 17 -2.724 -5.759 -1.548 1.00 0.00 O ATOM 126 CB THR A 17 -1.264 -8.686 -1.136 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.426 -9.372 -0.210 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.285 -8.026 -2.108 1.00 0.00 C ATOM 0 H THR A 17 -2.714 -9.393 0.679 1.00 0.00 H new ATOM 0 HA THR A 17 -1.287 -6.945 0.105 1.00 0.00 H new ATOM 0 HB THR A 17 -1.982 -9.285 -1.696 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.219 -8.794 -2.694 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.830 -7.359 -2.776 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.454 -7.454 -1.547 1.00 0.00 H new ATOM 129 N ALA A 18 -4.238 -7.391 -1.157 1.00 0.00 N ATOM 130 CA ALA A 18 -5.311 -6.721 -1.874 1.00 0.00 C ATOM 131 C ALA A 18 -5.698 -5.446 -1.127 1.00 0.00 C ATOM 132 O ALA A 18 -5.825 -4.382 -1.731 1.00 0.00 O ATOM 133 CB ALA A 18 -6.490 -7.682 -2.042 1.00 0.00 C ATOM 0 H ALA A 18 -4.494 -8.291 -0.751 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.984 -6.430 -2.872 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.295 -7.180 -2.579 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.168 -8.558 -2.606 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.848 -7.994 -1.061 1.00 0.00 H new ATOM 134 N LEU A 19 -5.879 -5.593 0.178 1.00 0.00 N ATOM 135 CA LEU A 19 -6.251 -4.466 1.015 1.00 0.00 C ATOM 136 C LEU A 19 -5.140 -3.414 0.969 1.00 0.00 C ATOM 137 O LEU A 19 -5.415 -2.218 0.877 1.00 0.00 O ATOM 138 CB LEU A 19 -6.593 -4.936 2.429 1.00 0.00 C ATOM 139 CG LEU A 19 -8.104 -5.117 2.583 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.606 -6.286 1.732 1.00 0.00 C ATOM 141 CD2 LEU A 19 -8.492 -5.272 4.055 1.00 0.00 C ATOM 0 H LEU A 19 -5.775 -6.477 0.676 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.156 -3.993 0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.085 -5.877 2.638 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.232 -4.210 3.157 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.594 -4.216 2.215 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.683 -6.393 1.860 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.382 -6.094 0.683 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.110 -7.204 2.047 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.572 -5.399 4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.992 -6.146 4.473 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.189 -4.382 4.607 1.00 0.00 H new ATOM 142 N MET A 20 -3.908 -3.898 1.036 1.00 0.00 N ATOM 143 CA MET A 20 -2.755 -3.015 1.005 1.00 0.00 C ATOM 144 C MET A 20 -2.678 -2.262 -0.324 1.00 0.00 C ATOM 145 O MET A 20 -2.320 -1.086 -0.355 1.00 0.00 O ATOM 146 CB MET A 20 -1.478 -3.836 1.201 1.00 0.00 C ATOM 147 CG MET A 20 -0.247 -2.929 1.251 1.00 0.00 C ATOM 148 SD MET A 20 0.503 -2.826 -0.366 1.00 0.00 S ATOM 149 CE MET A 20 1.862 -1.726 -0.009 1.00 0.00 C ATOM 0 H MET A 20 -3.684 -4.890 1.112 1.00 0.00 H new ATOM 0 HA MET A 20 -2.857 -2.286 1.809 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.549 -4.411 2.124 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.373 -4.553 0.387 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.532 -1.934 1.593 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.473 -3.319 1.971 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.683 -0.761 -0.483 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.947 -1.591 1.069 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.787 -2.154 -0.395 1.00 0.00 H new ATOM 150 N GLY A 21 -3.021 -2.969 -1.390 1.00 0.00 N ATOM 151 CA GLY A 21 -2.995 -2.381 -2.719 1.00 0.00 C ATOM 152 C GLY A 21 -4.051 -1.281 -2.853 1.00 0.00 C ATOM 153 O GLY A 21 -3.771 -0.209 -3.385 1.00 0.00 O ATOM 0 H GLY A 21 -3.319 -3.944 -1.361 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.006 -1.967 -2.918 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.173 -3.154 -3.466 1.00 0.00 H new ATOM 154 N LEU A 22 -5.242 -1.585 -2.358 1.00 0.00 N ATOM 155 CA LEU A 22 -6.340 -0.636 -2.415 1.00 0.00 C ATOM 156 C LEU A 22 -5.996 0.587 -1.563 1.00 0.00 C ATOM 157 O LEU A 22 -6.296 1.717 -1.944 1.00 0.00 O ATOM 158 CB LEU A 22 -7.654 -1.312 -2.018 1.00 0.00 C ATOM 159 CG LEU A 22 -8.079 -2.326 -3.082 1.00 0.00 C ATOM 160 CD1 LEU A 22 -8.934 -3.437 -2.471 1.00 0.00 C ATOM 161 CD2 LEU A 22 -8.786 -1.632 -4.250 1.00 0.00 C ATOM 0 H LEU A 22 -5.470 -2.475 -1.916 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.486 -0.283 -3.436 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.536 -1.813 -1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.433 -0.560 -1.892 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.181 -2.796 -3.484 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.222 -4.144 -3.249 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.361 -3.957 -1.703 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.829 -3.004 -2.025 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.078 -2.375 -4.992 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.674 -1.117 -3.884 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.110 -0.909 -4.707 1.00 0.00 H new ATOM 162 N GLY A 23 -5.372 0.319 -0.426 1.00 0.00 N ATOM 163 CA GLY A 23 -4.984 1.385 0.484 1.00 0.00 C ATOM 164 C GLY A 23 -3.912 2.277 -0.143 1.00 0.00 C ATOM 165 O GLY A 23 -3.908 3.489 0.069 1.00 0.00 O ATOM 0 H GLY A 23 -5.125 -0.620 -0.113 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.857 1.985 0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.608 0.956 1.413 1.00 0.00 H new ATOM 166 N THR A 24 -3.030 1.646 -0.903 1.00 0.00 N ATOM 167 CA THR A 24 -1.956 2.369 -1.562 1.00 0.00 C ATOM 168 C THR A 24 -2.517 3.265 -2.669 1.00 0.00 C ATOM 169 O THR A 24 -2.105 4.416 -2.808 1.00 0.00 O ATOM 170 CB THR A 24 -0.937 1.345 -2.067 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.440 0.736 -0.879 1.00 0.00 O ATOM 172 CG2 THR A 24 0.294 2.004 -2.692 1.00 0.00 C ATOM 0 H THR A 24 -3.037 0.641 -1.077 1.00 0.00 H new ATOM 0 HA THR A 24 -1.448 3.040 -0.870 1.00 0.00 H new ATOM 0 HB THR A 24 -1.410 0.692 -2.800 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.950 -0.080 -0.692 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.985 1.234 -3.034 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.013 2.618 -3.539 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.788 2.631 -1.949 1.00 0.00 H new ATOM 173 N LEU A 25 -3.447 2.703 -3.425 1.00 0.00 N ATOM 174 CA LEU A 25 -4.069 3.436 -4.515 1.00 0.00 C ATOM 175 C LEU A 25 -4.837 4.632 -3.946 1.00 0.00 C ATOM 176 O LEU A 25 -4.739 5.741 -4.468 1.00 0.00 O ATOM 177 CB LEU A 25 -4.930 2.502 -5.366 1.00 0.00 C ATOM 178 CG LEU A 25 -4.049 1.542 -6.168 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.800 0.249 -6.493 1.00 0.00 C ATOM 180 CD2 LEU A 25 -3.501 2.220 -7.425 1.00 0.00 C ATOM 0 H LEU A 25 -3.786 1.748 -3.305 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.310 3.834 -5.188 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.605 1.935 -4.725 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.551 3.087 -6.044 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.193 1.269 -5.551 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.151 -0.415 -7.063 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.097 -0.242 -5.566 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.688 0.482 -7.081 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.878 1.515 -7.976 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.330 2.542 -8.055 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.904 3.086 -7.140 1.00 0.00 H new ATOM 181 N TYR A 26 -5.585 4.364 -2.885 1.00 0.00 N ATOM 182 CA TYR A 26 -6.369 5.403 -2.242 1.00 0.00 C ATOM 183 C TYR A 26 -5.470 6.535 -1.738 1.00 0.00 C ATOM 184 O TYR A 26 -5.805 7.710 -1.886 1.00 0.00 O ATOM 185 CB TYR A 26 -7.049 4.737 -1.043 1.00 0.00 C ATOM 186 CG TYR A 26 -7.925 5.683 -0.220 1.00 0.00 C ATOM 187 CD1 TYR A 26 -8.923 6.383 -0.824 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.694 5.832 1.194 1.00 0.00 C ATOM 189 CE1 TYR A 26 -9.748 7.273 -0.050 1.00 0.00 C ATOM 190 CE2 TYR A 26 -8.474 6.673 1.925 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.531 7.413 1.285 1.00 0.00 C ATOM 192 OH TYR A 26 -10.311 8.255 2.017 1.00 0.00 O ATOM 0 H TYR A 26 -5.664 3.442 -2.455 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.084 5.834 -2.943 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.662 3.909 -1.400 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.283 4.311 -0.395 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.096 6.271 -1.884 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.902 5.276 1.674 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -10.539 7.830 -0.530 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.301 6.786 2.985 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.023 8.236 2.954 1.00 0.00 H new ATOM 193 N PHE A 27 -4.348 6.142 -1.154 1.00 0.00 N ATOM 194 CA PHE A 27 -3.398 7.108 -0.628 1.00 0.00 C ATOM 195 C PHE A 27 -2.763 7.922 -1.757 1.00 0.00 C ATOM 196 O PHE A 27 -2.432 9.092 -1.574 1.00 0.00 O ATOM 197 CB PHE A 27 -2.307 6.318 0.092 1.00 0.00 C ATOM 198 CG PHE A 27 -1.176 7.183 0.651 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.347 7.862 1.887 1.00 0.00 C ATOM 200 CD2 PHE A 27 -0.007 7.304 -0.036 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.341 8.633 2.384 1.00 0.00 C ATOM 202 CE2 PHE A 27 1.042 8.107 0.483 1.00 0.00 C ATOM 203 CZ PHE A 27 0.878 8.758 1.667 1.00 0.00 C ATOM 0 H PHE A 27 -4.075 5.167 -1.033 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.906 7.801 0.043 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.759 5.757 0.910 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.885 5.589 -0.600 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.274 7.767 2.432 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.122 6.789 -0.976 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.470 9.150 3.324 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.970 8.201 -0.061 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.676 9.370 2.061 1.00 0.00 H new ATOM 204 N LEU A 28 -2.610 7.269 -2.900 1.00 0.00 N ATOM 205 CA LEU A 28 -2.018 7.917 -4.059 1.00 0.00 C ATOM 206 C LEU A 28 -2.974 8.993 -4.578 1.00 0.00 C ATOM 207 O LEU A 28 -2.544 10.088 -4.940 1.00 0.00 O ATOM 208 CB LEU A 28 -1.630 6.878 -5.114 1.00 0.00 C ATOM 209 CG LEU A 28 -0.313 7.266 -5.787 1.00 0.00 C ATOM 210 CD1 LEU A 28 0.193 6.138 -6.691 1.00 0.00 C ATOM 211 CD2 LEU A 28 -0.452 8.589 -6.543 1.00 0.00 C ATOM 0 H LEU A 28 -2.886 6.298 -3.048 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.090 8.419 -3.784 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.533 5.897 -4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.418 6.799 -5.862 1.00 0.00 H new ATOM 0 HG LEU A 28 0.437 7.417 -5.010 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.131 6.439 -7.158 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.356 5.240 -6.095 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.547 5.931 -7.464 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.499 8.842 -7.012 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.220 8.491 -7.310 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.734 9.378 -5.846 1.00 0.00 H new ATOM 212 N VAL A 29 -4.251 8.644 -4.600 1.00 0.00 N ATOM 213 CA VAL A 29 -5.271 9.567 -5.071 1.00 0.00 C ATOM 214 C VAL A 29 -5.299 10.797 -4.162 1.00 0.00 C ATOM 215 O VAL A 29 -5.442 11.922 -4.637 1.00 0.00 O ATOM 216 CB VAL A 29 -6.622 8.855 -5.155 1.00 0.00 C ATOM 217 CG1 VAL A 29 -7.766 9.863 -5.282 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.644 7.851 -6.309 1.00 0.00 C ATOM 0 H VAL A 29 -4.604 7.735 -4.300 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.038 9.913 -6.078 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.766 8.300 -4.228 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.715 9.331 -5.340 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.771 10.520 -4.412 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.628 10.458 -6.185 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.616 7.359 -6.345 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.466 8.373 -7.249 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.865 7.104 -6.156 1.00 0.00 H new ATOM 219 N LYS A 30 -5.158 10.540 -2.869 1.00 0.00 N ATOM 220 CA LYS A 30 -5.165 11.612 -1.888 1.00 0.00 C ATOM 221 C LYS A 30 -3.934 12.496 -2.097 1.00 0.00 C ATOM 222 O LYS A 30 -4.029 13.720 -2.044 1.00 0.00 O ATOM 223 CB LYS A 30 -5.281 11.043 -0.472 1.00 0.00 C ATOM 224 CG LYS A 30 -6.675 10.464 -0.226 1.00 0.00 C ATOM 225 CD LYS A 30 -6.754 9.786 1.144 1.00 0.00 C ATOM 226 CE LYS A 30 -7.281 10.753 2.204 1.00 0.00 C ATOM 227 NZ LYS A 30 -8.760 10.816 2.159 1.00 0.00 N ATOM 0 H LYS A 30 -5.038 9.605 -2.479 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.041 12.247 -2.023 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.530 10.267 -0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.075 11.827 0.257 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.418 11.259 -0.286 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.916 9.743 -1.007 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.406 8.914 1.085 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.767 9.426 1.433 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.955 10.431 3.193 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.864 11.746 2.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.115 11.265 3.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.059 11.374 1.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.146 9.853 2.084 1.00 0.00 H new ATOM 228 N GLY A 31 -2.806 11.839 -2.328 1.00 0.00 N ATOM 229 CA GLY A 31 -1.559 12.550 -2.545 1.00 0.00 C ATOM 230 C GLY A 31 -1.634 13.421 -3.799 1.00 0.00 C ATOM 231 O GLY A 31 -1.115 14.536 -3.818 1.00 0.00 O ATOM 0 H GLY A 31 -2.731 10.823 -2.369 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.336 13.173 -1.679 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.742 11.836 -2.643 1.00 0.00 H new ATOM 232 N MET A 32 -2.283 12.880 -4.820 1.00 0.00 N ATOM 233 CA MET A 32 -2.434 13.594 -6.076 1.00 0.00 C ATOM 234 C MET A 32 -3.395 14.774 -5.924 1.00 0.00 C ATOM 235 O MET A 32 -3.171 15.839 -6.495 1.00 0.00 O ATOM 236 CB MET A 32 -2.964 12.637 -7.147 1.00 0.00 C ATOM 237 CG MET A 32 -2.962 13.302 -8.525 1.00 0.00 C ATOM 238 SD MET A 32 -3.462 12.126 -9.770 1.00 0.00 S ATOM 239 CE MET A 32 -3.374 13.158 -11.224 1.00 0.00 C ATOM 0 H MET A 32 -2.711 11.954 -4.802 1.00 0.00 H new ATOM 0 HA MET A 32 -1.459 13.981 -6.372 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.349 11.737 -7.172 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.976 12.324 -6.892 1.00 0.00 H new ATOM 0 HG2 MET A 32 -3.639 14.156 -8.527 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.967 13.684 -8.752 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.657 12.576 -12.101 1.00 0.00 H new ATOM 0 HE2 MET A 32 -4.055 14.002 -11.113 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.356 13.527 -11.347 1.00 0.00 H new ATOM 312 N ALA A 44 5.772 11.104 0.287 1.00 0.00 N ATOM 313 CA ALA A 44 5.855 10.142 -0.800 1.00 0.00 C ATOM 314 C ALA A 44 5.871 8.725 -0.222 1.00 0.00 C ATOM 315 O ALA A 44 5.087 7.872 -0.635 1.00 0.00 O ATOM 316 CB ALA A 44 7.090 10.439 -1.652 1.00 0.00 C ATOM 0 HA ALA A 44 4.984 10.222 -1.450 1.00 0.00 H new ATOM 0 HB1 ALA A 44 7.152 9.718 -2.467 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.015 11.446 -2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.985 10.366 -1.034 1.00 0.00 H new ATOM 317 N ILE A 45 6.774 8.519 0.728 1.00 0.00 N ATOM 318 CA ILE A 45 6.902 7.220 1.366 1.00 0.00 C ATOM 319 C ILE A 45 5.597 6.880 2.088 1.00 0.00 C ATOM 320 O ILE A 45 5.160 5.730 2.077 1.00 0.00 O ATOM 321 CB ILE A 45 8.132 7.191 2.275 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.358 6.667 1.524 1.00 0.00 C ATOM 323 CG2 ILE A 45 7.855 6.390 3.549 1.00 0.00 C ATOM 324 CD1 ILE A 45 9.786 7.643 0.425 1.00 0.00 C ATOM 0 H ILE A 45 7.422 9.229 1.070 1.00 0.00 H new ATOM 0 HA ILE A 45 7.065 6.443 0.619 1.00 0.00 H new ATOM 0 HB ILE A 45 8.354 8.214 2.580 1.00 0.00 H new ATOM 0 HG12 ILE A 45 10.181 6.517 2.223 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.132 5.695 1.085 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.746 6.386 4.177 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.029 6.847 4.094 1.00 0.00 H new ATOM 0 HG23 ILE A 45 7.592 5.366 3.285 1.00 0.00 H new ATOM 0 HD11 ILE A 45 10.659 7.247 -0.093 1.00 0.00 H new ATOM 0 HD12 ILE A 45 8.970 7.772 -0.286 1.00 0.00 H new ATOM 0 HD13 ILE A 45 10.034 8.606 0.870 1.00 0.00 H new ATOM 325 N THR A 46 5.012 7.900 2.698 1.00 0.00 N ATOM 326 CA THR A 46 3.766 7.723 3.424 1.00 0.00 C ATOM 327 C THR A 46 2.645 7.313 2.467 1.00 0.00 C ATOM 328 O THR A 46 1.717 6.608 2.858 1.00 0.00 O ATOM 329 CB THR A 46 3.472 9.018 4.183 1.00 0.00 C ATOM 330 OG1 THR A 46 4.600 9.183 5.039 1.00 0.00 O ATOM 331 CG2 THR A 46 2.290 8.880 5.144 1.00 0.00 C ATOM 0 H THR A 46 5.378 8.852 2.704 1.00 0.00 H new ATOM 0 HA THR A 46 3.844 6.914 4.150 1.00 0.00 H new ATOM 0 HB THR A 46 3.267 9.817 3.470 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.493 10.001 5.567 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.125 9.828 5.656 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.395 8.610 4.584 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.506 8.104 5.878 1.00 0.00 H new ATOM 332 N THR A 47 2.770 7.770 1.229 1.00 0.00 N ATOM 333 CA THR A 47 1.779 7.459 0.212 1.00 0.00 C ATOM 334 C THR A 47 2.113 6.131 -0.468 1.00 0.00 C ATOM 335 O THR A 47 1.263 5.536 -1.129 1.00 0.00 O ATOM 336 CB THR A 47 1.710 8.639 -0.758 1.00 0.00 C ATOM 337 OG1 THR A 47 1.317 9.739 0.060 1.00 0.00 O ATOM 338 CG2 THR A 47 0.571 8.502 -1.769 1.00 0.00 C ATOM 0 H THR A 47 3.543 8.353 0.907 1.00 0.00 H new ATOM 0 HA THR A 47 0.790 7.324 0.651 1.00 0.00 H new ATOM 0 HB THR A 47 2.658 8.726 -1.289 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.387 9.619 0.345 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.568 9.366 -2.433 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.712 7.594 -2.356 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.380 8.448 -1.240 1.00 0.00 H new ATOM 339 N LEU A 48 3.354 5.704 -0.286 1.00 0.00 N ATOM 340 CA LEU A 48 3.812 4.458 -0.875 1.00 0.00 C ATOM 341 C LEU A 48 3.879 3.381 0.209 1.00 0.00 C ATOM 342 O LEU A 48 4.466 2.319 0.000 1.00 0.00 O ATOM 343 CB LEU A 48 5.134 4.667 -1.616 1.00 0.00 C ATOM 344 CG LEU A 48 4.936 5.602 -2.809 1.00 0.00 C ATOM 345 CD1 LEU A 48 6.259 6.254 -3.221 1.00 0.00 C ATOM 346 CD2 LEU A 48 4.271 4.869 -3.976 1.00 0.00 C ATOM 0 H LEU A 48 4.057 6.200 0.262 1.00 0.00 H new ATOM 0 HA LEU A 48 3.104 4.111 -1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.876 5.086 -0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.522 3.708 -1.959 1.00 0.00 H new ATOM 0 HG LEU A 48 4.262 6.404 -2.506 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.090 6.914 -4.072 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.655 6.832 -2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 48 6.975 5.480 -3.499 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.142 5.557 -4.812 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.899 4.034 -4.287 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.297 4.493 -3.662 1.00 0.00 H new ATOM 347 N VAL A 49 3.270 3.690 1.344 1.00 0.00 N ATOM 348 CA VAL A 49 3.254 2.762 2.462 1.00 0.00 C ATOM 349 C VAL A 49 2.551 1.471 2.038 1.00 0.00 C ATOM 350 O VAL A 49 3.071 0.377 2.255 1.00 0.00 O ATOM 351 CB VAL A 49 2.606 3.422 3.682 1.00 0.00 C ATOM 352 CG1 VAL A 49 1.737 2.424 4.449 1.00 0.00 C ATOM 353 CG2 VAL A 49 3.665 4.046 4.594 1.00 0.00 C ATOM 0 H VAL A 49 2.784 4.570 1.514 1.00 0.00 H new ATOM 0 HA VAL A 49 4.271 2.498 2.753 1.00 0.00 H new ATOM 0 HB VAL A 49 1.958 4.223 3.326 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.289 2.919 5.311 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.949 2.050 3.795 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.353 1.591 4.789 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.179 4.508 5.453 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.351 3.272 4.938 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.221 4.803 4.041 1.00 0.00 H new ATOM 354 N PRO A 50 1.349 1.646 1.426 1.00 0.00 N ATOM 355 CA PRO A 50 0.571 0.507 0.968 1.00 0.00 C ATOM 356 C PRO A 50 1.171 -0.094 -0.304 1.00 0.00 C ATOM 357 O PRO A 50 0.956 -1.267 -0.603 1.00 0.00 O ATOM 358 CB PRO A 50 -0.835 1.051 0.762 1.00 0.00 C ATOM 359 CG PRO A 50 -0.688 2.560 0.663 1.00 0.00 C ATOM 360 CD PRO A 50 0.705 2.927 1.151 1.00 0.00 C ATOM 0 HA PRO A 50 0.567 -0.315 1.684 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.283 0.642 -0.144 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.486 0.776 1.592 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.831 2.891 -0.366 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.447 3.058 1.266 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.253 3.492 0.397 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.661 3.548 2.045 1.00 0.00 H new ATOM 361 N ALA A 51 1.912 0.739 -1.021 1.00 0.00 N ATOM 362 CA ALA A 51 2.546 0.305 -2.254 1.00 0.00 C ATOM 363 C ALA A 51 3.690 -0.657 -1.924 1.00 0.00 C ATOM 364 O ALA A 51 3.884 -1.656 -2.615 1.00 0.00 O ATOM 365 CB ALA A 51 3.023 1.527 -3.042 1.00 0.00 C ATOM 0 H ALA A 51 2.087 1.712 -0.771 1.00 0.00 H new ATOM 0 HA ALA A 51 1.834 -0.231 -2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.499 1.201 -3.967 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.170 2.164 -3.278 1.00 0.00 H new ATOM 0 HB3 ALA A 51 3.741 2.088 -2.444 1.00 0.00 H new ATOM 366 N ILE A 52 4.415 -0.322 -0.867 1.00 0.00 N ATOM 367 CA ILE A 52 5.533 -1.145 -0.437 1.00 0.00 C ATOM 368 C ILE A 52 5.001 -2.418 0.223 1.00 0.00 C ATOM 369 O ILE A 52 5.551 -3.500 0.026 1.00 0.00 O ATOM 370 CB ILE A 52 6.479 -0.339 0.457 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.184 0.761 -0.342 1.00 0.00 C ATOM 372 CG2 ILE A 52 7.472 -1.256 1.172 1.00 0.00 C ATOM 373 CD1 ILE A 52 8.403 0.205 -1.080 1.00 0.00 C ATOM 0 H ILE A 52 4.250 0.507 -0.296 1.00 0.00 H new ATOM 0 HA ILE A 52 6.129 -1.456 -1.295 1.00 0.00 H new ATOM 0 HB ILE A 52 5.885 0.153 1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.488 1.198 -1.058 1.00 0.00 H new ATOM 0 HG13 ILE A 52 7.495 1.561 0.330 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.132 -0.658 1.800 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.928 -1.968 1.792 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.065 -1.796 0.434 1.00 0.00 H new ATOM 0 HD11 ILE A 52 8.886 1.006 -1.640 1.00 0.00 H new ATOM 0 HD12 ILE A 52 9.107 -0.209 -0.359 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.086 -0.578 -1.768 1.00 0.00 H new ATOM 374 N ALA A 53 3.937 -2.246 0.994 1.00 0.00 N ATOM 375 CA ALA A 53 3.324 -3.368 1.685 1.00 0.00 C ATOM 376 C ALA A 53 2.799 -4.370 0.655 1.00 0.00 C ATOM 377 O ALA A 53 2.930 -5.579 0.836 1.00 0.00 O ATOM 378 CB ALA A 53 2.221 -2.856 2.613 1.00 0.00 C ATOM 0 H ALA A 53 3.484 -1.347 1.155 1.00 0.00 H new ATOM 0 HA ALA A 53 4.058 -3.884 2.304 1.00 0.00 H new ATOM 0 HB1 ALA A 53 1.761 -3.698 3.131 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.650 -2.170 3.344 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.465 -2.335 2.026 1.00 0.00 H new ATOM 379 N PHE A 54 2.214 -3.829 -0.405 1.00 0.00 N ATOM 380 CA PHE A 54 1.669 -4.661 -1.464 1.00 0.00 C ATOM 381 C PHE A 54 2.785 -5.377 -2.229 1.00 0.00 C ATOM 382 O PHE A 54 2.640 -6.540 -2.600 1.00 0.00 O ATOM 383 CB PHE A 54 0.925 -3.731 -2.425 1.00 0.00 C ATOM 384 CG PHE A 54 0.431 -4.418 -3.698 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.719 -5.143 -3.680 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.174 -4.299 -4.903 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.178 -5.781 -4.863 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.737 -4.910 -6.038 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.465 -5.667 -6.016 1.00 0.00 C ATOM 0 HA PHE A 54 1.011 -5.419 -1.040 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.072 -3.295 -1.905 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.584 -2.908 -2.701 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.285 -5.234 -2.764 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.087 -3.723 -4.918 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.092 -6.356 -4.847 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.303 -4.820 -6.953 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.813 -6.153 -6.916 1.00 0.00 H new ATOM 390 N THR A 55 3.872 -4.650 -2.443 1.00 0.00 N ATOM 391 CA THR A 55 5.011 -5.201 -3.157 1.00 0.00 C ATOM 392 C THR A 55 5.621 -6.364 -2.372 1.00 0.00 C ATOM 393 O THR A 55 5.954 -7.399 -2.948 1.00 0.00 O ATOM 394 CB THR A 55 6.000 -4.063 -3.421 1.00 0.00 C ATOM 395 OG1 THR A 55 5.287 -3.178 -4.280 1.00 0.00 O ATOM 396 CG2 THR A 55 7.198 -4.510 -4.258 1.00 0.00 C ATOM 0 H THR A 55 3.988 -3.685 -2.135 1.00 0.00 H new ATOM 0 HA THR A 55 4.710 -5.620 -4.117 1.00 0.00 H new ATOM 0 HB THR A 55 6.352 -3.660 -2.471 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.849 -2.484 -3.744 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.868 -3.664 -4.416 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.732 -5.303 -3.735 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.850 -4.882 -5.222 1.00 0.00 H new ATOM 397 N MET A 56 5.748 -6.157 -1.070 1.00 0.00 N ATOM 398 CA MET A 56 6.310 -7.175 -0.200 1.00 0.00 C ATOM 399 C MET A 56 5.414 -8.415 -0.155 1.00 0.00 C ATOM 400 O MET A 56 5.900 -9.541 -0.252 1.00 0.00 O ATOM 401 CB MET A 56 6.471 -6.610 1.213 1.00 0.00 C ATOM 402 CG MET A 56 7.692 -5.691 1.300 1.00 0.00 C ATOM 403 SD MET A 56 7.755 -4.913 2.905 1.00 0.00 S ATOM 404 CE MET A 56 9.358 -4.131 2.806 1.00 0.00 C ATOM 0 H MET A 56 5.471 -5.298 -0.596 1.00 0.00 H new ATOM 0 HA MET A 56 7.282 -7.467 -0.597 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.574 -6.057 1.492 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.575 -7.428 1.926 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.603 -6.265 1.129 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.642 -4.931 0.520 1.00 0.00 H new ATOM 0 HE1 MET A 56 9.560 -3.596 3.734 1.00 0.00 H new ATOM 0 HE2 MET A 56 10.124 -4.890 2.651 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.369 -3.429 1.972 1.00 0.00 H new ATOM 405 N TYR A 57 4.121 -8.165 -0.009 1.00 0.00 N ATOM 406 CA TYR A 57 3.152 -9.246 0.051 1.00 0.00 C ATOM 407 C TYR A 57 3.115 -10.022 -1.269 1.00 0.00 C ATOM 408 O TYR A 57 2.999 -11.245 -1.270 1.00 0.00 O ATOM 409 CB TYR A 57 1.792 -8.583 0.277 1.00 0.00 C ATOM 410 CG TYR A 57 0.613 -9.556 0.253 1.00 0.00 C ATOM 411 CD1 TYR A 57 0.322 -10.300 1.353 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.189 -9.687 -0.937 1.00 0.00 C ATOM 413 CE1 TYR A 57 -0.789 -11.216 1.331 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.238 -10.552 -0.958 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.546 -11.339 0.208 1.00 0.00 C ATOM 416 OH TYR A 57 -2.595 -12.204 0.186 1.00 0.00 O ATOM 0 H TYR A 57 3.722 -7.230 0.069 1.00 0.00 H new ATOM 0 HA TYR A 57 3.410 -9.949 0.843 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.806 -8.069 1.238 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.638 -7.823 -0.489 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.925 -10.204 2.244 1.00 0.00 H new ATOM 0 HD2 TYR A 57 0.043 -9.098 -1.812 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.021 -11.805 2.206 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.840 -10.649 -1.849 1.00 0.00 H new ATOM 417 N LEU A 58 3.214 -9.276 -2.359 1.00 0.00 N ATOM 418 CA LEU A 58 3.193 -9.877 -3.681 1.00 0.00 C ATOM 419 C LEU A 58 4.419 -10.777 -3.848 1.00 0.00 C ATOM 420 O LEU A 58 4.315 -11.885 -4.372 1.00 0.00 O ATOM 421 CB LEU A 58 3.072 -8.798 -4.759 1.00 0.00 C ATOM 422 CG LEU A 58 2.949 -9.436 -6.144 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.822 -8.785 -6.949 1.00 0.00 C ATOM 424 CD2 LEU A 58 4.284 -9.392 -6.889 1.00 0.00 C ATOM 0 H LEU A 58 3.309 -8.260 -2.354 1.00 0.00 H new ATOM 0 HA LEU A 58 2.314 -10.511 -3.796 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.201 -8.174 -4.561 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.945 -8.146 -4.729 1.00 0.00 H new ATOM 0 HG LEU A 58 2.688 -10.486 -6.014 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.756 -9.257 -7.929 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.877 -8.912 -6.421 1.00 0.00 H new ATOM 0 HD13 LEU A 58 2.029 -7.722 -7.071 1.00 0.00 H new ATOM 0 HD21 LEU A 58 4.168 -9.852 -7.870 1.00 0.00 H new ATOM 0 HD22 LEU A 58 4.600 -8.356 -7.009 1.00 0.00 H new ATOM 0 HD23 LEU A 58 5.037 -9.937 -6.319 1.00 0.00 H new ATOM 425 N SER A 59 5.554 -10.268 -3.391 1.00 0.00 N ATOM 426 CA SER A 59 6.799 -11.011 -3.482 1.00 0.00 C ATOM 427 C SER A 59 6.715 -12.280 -2.629 1.00 0.00 C ATOM 428 O SER A 59 7.265 -13.316 -2.997 1.00 0.00 O ATOM 429 CB SER A 59 7.986 -10.154 -3.041 1.00 0.00 C ATOM 430 OG SER A 59 9.221 -10.858 -3.144 1.00 0.00 O ATOM 0 H SER A 59 5.637 -9.349 -2.956 1.00 0.00 H new ATOM 0 HA SER A 59 6.955 -11.290 -4.524 1.00 0.00 H new ATOM 0 HB2 SER A 59 8.030 -9.253 -3.653 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.837 -9.832 -2.010 1.00 0.00 H new ATOM 0 HG SER A 59 9.954 -10.276 -2.855 1.00 0.00 H new ATOM 431 N MET A 60 6.022 -12.154 -1.507 1.00 0.00 N ATOM 432 CA MET A 60 5.858 -13.277 -0.600 1.00 0.00 C ATOM 433 C MET A 60 4.953 -14.349 -1.211 1.00 0.00 C ATOM 434 O MET A 60 5.225 -15.541 -1.087 1.00 0.00 O ATOM 435 CB MET A 60 5.251 -12.786 0.716 1.00 0.00 C ATOM 436 CG MET A 60 5.465 -13.809 1.834 1.00 0.00 C ATOM 437 SD MET A 60 4.124 -14.987 1.847 1.00 0.00 S ATOM 438 CE MET A 60 2.935 -14.095 2.835 1.00 0.00 C ATOM 0 H MET A 60 5.568 -11.292 -1.205 1.00 0.00 H new ATOM 0 HA MET A 60 6.838 -13.717 -0.417 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.704 -11.835 0.997 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.184 -12.605 0.583 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.413 -14.326 1.688 1.00 0.00 H new ATOM 0 HG3 MET A 60 5.524 -13.301 2.797 1.00 0.00 H new ATOM 0 HE1 MET A 60 1.953 -14.555 2.726 1.00 0.00 H new ATOM 0 HE2 MET A 60 3.236 -14.126 3.882 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.889 -13.058 2.501 1.00 0.00 H new