USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=10 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 Set 1.1: A 26 TYR OH : rot 180:sc= 0.453 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -164:sc= 0.387 (180deg=-0.703) USER MOD Set 2.1: A 20 MET CE :methyl -110:sc= -33.6! (180deg=-43.6!) USER MOD Set 2.2: A 24 THR OG1 : rot 74:sc= -26.1! USER MOD Single : A 32 MET CE :methyl 178:sc= 0 (180deg=-0.00518) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -87:sc= -0.547! USER MOD Single : A 55 THR OG1 : rot 87:sc= 1.28 USER MOD Single : A 56 MET CE :methyl -179:sc= 0 (180deg=-0.00217) USER MOD Single : A 59 SER OG : rot 25:sc= 1.19 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N GLU A 9 -3.793 -19.325 4.895 1.00 0.00 N ATOM 53 CA GLU A 9 -2.685 -18.419 5.145 1.00 0.00 C ATOM 54 C GLU A 9 -2.327 -17.654 3.869 1.00 0.00 C ATOM 55 O GLU A 9 -2.161 -16.436 3.897 1.00 0.00 O ATOM 56 CB GLU A 9 -1.472 -19.175 5.691 1.00 0.00 C ATOM 57 CG GLU A 9 -0.336 -18.209 6.042 1.00 0.00 C ATOM 58 CD GLU A 9 0.837 -18.952 6.681 1.00 0.00 C ATOM 59 OE1 GLU A 9 0.744 -19.376 7.844 1.00 0.00 O ATOM 60 OE2 GLU A 9 1.882 -19.133 6.040 1.00 0.00 O ATOM 0 HA GLU A 9 -2.993 -17.698 5.902 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.760 -19.741 6.577 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.125 -19.896 4.951 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.001 -17.696 5.141 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.703 -17.444 6.726 1.00 0.00 H new ATOM 61 N TRP A 10 -2.218 -18.401 2.780 1.00 0.00 N ATOM 62 CA TRP A 10 -1.883 -17.808 1.496 1.00 0.00 C ATOM 63 C TRP A 10 -3.072 -16.960 1.041 1.00 0.00 C ATOM 64 O TRP A 10 -2.899 -15.974 0.328 1.00 0.00 O ATOM 65 CB TRP A 10 -1.491 -18.885 0.481 1.00 0.00 C ATOM 66 CG TRP A 10 -0.985 -18.328 -0.851 1.00 0.00 C ATOM 67 CD1 TRP A 10 -1.708 -17.889 -1.890 1.00 0.00 C ATOM 68 CD2 TRP A 10 0.361 -18.155 -1.275 1.00 0.00 C ATOM 69 NE1 TRP A 10 -0.900 -17.460 -2.923 1.00 0.00 N ATOM 70 CE2 TRP A 10 0.419 -17.634 -2.519 1.00 0.00 C ATOM 71 CE3 TRP A 10 1.546 -18.454 -0.571 1.00 0.00 C ATOM 72 CZ2 TRP A 10 1.604 -17.350 -3.208 1.00 0.00 C ATOM 73 CZ3 TRP A 10 2.730 -18.171 -1.261 1.00 0.00 C ATOM 74 CH2 TRP A 10 2.790 -17.634 -2.541 1.00 0.00 C ATOM 0 H TRP A 10 -2.356 -19.411 2.760 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.010 -17.161 1.585 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.717 -19.516 0.917 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.354 -19.523 0.292 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.788 -17.873 -1.916 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.213 -17.084 -3.818 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.540 -18.870 0.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.597 -16.933 -4.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.664 -18.385 -0.763 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.743 -17.440 -3.010 1.00 0.00 H new ATOM 75 N ILE A 11 -4.253 -17.376 1.473 1.00 0.00 N ATOM 76 CA ILE A 11 -5.471 -16.668 1.119 1.00 0.00 C ATOM 77 C ILE A 11 -5.546 -15.363 1.914 1.00 0.00 C ATOM 78 O ILE A 11 -5.879 -14.314 1.364 1.00 0.00 O ATOM 79 CB ILE A 11 -6.692 -17.572 1.308 1.00 0.00 C ATOM 80 CG1 ILE A 11 -6.531 -18.878 0.527 1.00 0.00 C ATOM 81 CG2 ILE A 11 -7.981 -16.837 0.937 1.00 0.00 C ATOM 82 CD1 ILE A 11 -6.271 -18.603 -0.954 1.00 0.00 C ATOM 0 H ILE A 11 -4.392 -18.195 2.065 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.461 -16.400 0.062 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.764 -17.834 2.364 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.706 -19.455 0.944 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.431 -19.484 0.635 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.833 -17.502 1.080 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.095 -15.959 1.573 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.935 -16.526 -0.107 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.160 -19.548 -1.486 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.109 -18.047 -1.373 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.358 -18.018 -1.061 1.00 0.00 H new ATOM 83 N TRP A 12 -5.230 -15.468 3.197 1.00 0.00 N ATOM 84 CA TRP A 12 -5.258 -14.311 4.073 1.00 0.00 C ATOM 85 C TRP A 12 -4.183 -13.333 3.597 1.00 0.00 C ATOM 86 O TRP A 12 -4.356 -12.119 3.692 1.00 0.00 O ATOM 87 CB TRP A 12 -5.084 -14.725 5.536 1.00 0.00 C ATOM 88 CG TRP A 12 -4.957 -13.548 6.505 1.00 0.00 C ATOM 89 CD1 TRP A 12 -3.861 -13.124 7.149 1.00 0.00 C ATOM 90 CD2 TRP A 12 -5.971 -12.650 6.932 1.00 0.00 C ATOM 91 NE1 TRP A 12 -4.131 -12.028 7.942 1.00 0.00 N ATOM 92 CE2 TRP A 12 -5.483 -11.733 7.796 1.00 0.00 C ATOM 93 CE3 TRP A 12 -7.333 -12.629 6.567 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -6.239 -10.717 8.391 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -8.090 -11.610 7.161 1.00 0.00 C ATOM 96 CH2 TRP A 12 -7.586 -10.669 8.049 1.00 0.00 C ATOM 0 H TRP A 12 -4.953 -16.339 3.650 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.227 -13.815 4.025 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.936 -15.337 5.833 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.196 -15.351 5.623 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -2.888 -13.583 7.058 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.463 -11.526 8.527 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.761 -13.345 5.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.800 -10.009 9.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.139 -11.553 6.910 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.231 -9.911 8.468 1.00 0.00 H new ATOM 97 N LEU A 13 -3.093 -13.898 3.096 1.00 0.00 N ATOM 98 CA LEU A 13 -1.990 -13.091 2.604 1.00 0.00 C ATOM 99 C LEU A 13 -2.428 -12.350 1.339 1.00 0.00 C ATOM 100 O LEU A 13 -2.130 -11.169 1.171 1.00 0.00 O ATOM 101 CB LEU A 13 -0.741 -13.954 2.409 1.00 0.00 C ATOM 102 CG LEU A 13 0.399 -13.120 1.820 1.00 0.00 C ATOM 103 CD1 LEU A 13 0.859 -12.044 2.807 1.00 0.00 C ATOM 104 CD2 LEU A 13 1.555 -14.015 1.367 1.00 0.00 C ATOM 0 H LEU A 13 -2.951 -14.905 3.021 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.716 -12.333 3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.433 -14.379 3.364 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.968 -14.789 1.747 1.00 0.00 H new ATOM 0 HG LEU A 13 0.024 -12.605 0.935 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.670 -11.466 2.363 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.025 -11.381 3.038 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.210 -12.517 3.724 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.352 -13.398 0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.937 -14.576 2.220 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.201 -14.710 0.605 1.00 0.00 H new ATOM 105 N ALA A 14 -3.129 -13.077 0.479 1.00 0.00 N ATOM 106 CA ALA A 14 -3.610 -12.503 -0.766 1.00 0.00 C ATOM 107 C ALA A 14 -4.565 -11.349 -0.454 1.00 0.00 C ATOM 108 O ALA A 14 -4.507 -10.300 -1.096 1.00 0.00 O ATOM 109 CB ALA A 14 -4.273 -13.595 -1.608 1.00 0.00 C ATOM 0 H ALA A 14 -3.375 -14.057 0.620 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.782 -12.099 -1.348 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.634 -13.165 -2.542 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.547 -14.378 -1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.111 -14.021 -1.057 1.00 0.00 H new ATOM 110 N LEU A 15 -5.422 -11.580 0.529 1.00 0.00 N ATOM 111 CA LEU A 15 -6.387 -10.573 0.933 1.00 0.00 C ATOM 112 C LEU A 15 -5.647 -9.364 1.510 1.00 0.00 C ATOM 113 O LEU A 15 -6.015 -8.221 1.244 1.00 0.00 O ATOM 114 CB LEU A 15 -7.420 -11.172 1.889 1.00 0.00 C ATOM 115 CG LEU A 15 -8.356 -12.123 1.140 1.00 0.00 C ATOM 116 CD1 LEU A 15 -8.938 -13.177 2.082 1.00 0.00 C ATOM 117 CD2 LEU A 15 -9.449 -11.348 0.401 1.00 0.00 C ATOM 0 H LEU A 15 -5.468 -12.451 1.058 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.951 -10.221 0.069 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.913 -11.708 2.692 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.999 -10.374 2.354 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.772 -12.653 0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.599 -13.839 1.523 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.128 -13.759 2.521 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.502 -12.685 2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.100 -12.048 -0.123 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.036 -10.773 1.118 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.991 -10.670 -0.319 1.00 0.00 H new ATOM 118 N GLY A 16 -4.616 -9.659 2.289 1.00 0.00 N ATOM 119 CA GLY A 16 -3.820 -8.612 2.905 1.00 0.00 C ATOM 120 C GLY A 16 -3.139 -7.744 1.844 1.00 0.00 C ATOM 121 O GLY A 16 -3.075 -6.525 1.982 1.00 0.00 O ATOM 0 H GLY A 16 -4.314 -10.609 2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.456 -7.990 3.535 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.066 -9.058 3.554 1.00 0.00 H new ATOM 122 N THR A 17 -2.647 -8.410 0.809 1.00 0.00 N ATOM 123 CA THR A 17 -1.972 -7.715 -0.274 1.00 0.00 C ATOM 124 C THR A 17 -2.972 -6.883 -1.079 1.00 0.00 C ATOM 125 O THR A 17 -2.636 -5.808 -1.572 1.00 0.00 O ATOM 126 CB THR A 17 -1.233 -8.758 -1.116 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.416 -9.449 -0.175 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.231 -8.126 -2.084 1.00 0.00 C ATOM 0 H THR A 17 -2.702 -9.422 0.698 1.00 0.00 H new ATOM 0 HA THR A 17 -1.239 -7.004 0.108 1.00 0.00 H new ATOM 0 HB THR A 17 -1.957 -9.350 -1.677 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.265 -8.909 -2.657 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.756 -7.456 -2.765 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.512 -7.562 -1.521 1.00 0.00 H new ATOM 129 N ALA A 18 -4.182 -7.412 -1.186 1.00 0.00 N ATOM 130 CA ALA A 18 -5.234 -6.731 -1.923 1.00 0.00 C ATOM 131 C ALA A 18 -5.628 -5.454 -1.176 1.00 0.00 C ATOM 132 O ALA A 18 -5.783 -4.398 -1.787 1.00 0.00 O ATOM 133 CB ALA A 18 -6.418 -7.681 -2.117 1.00 0.00 C ATOM 0 H ALA A 18 -4.458 -8.304 -0.775 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.883 -6.440 -2.913 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.207 -7.171 -2.670 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.093 -8.558 -2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.799 -7.991 -1.144 1.00 0.00 H new ATOM 134 N LEU A 19 -5.779 -5.594 0.132 1.00 0.00 N ATOM 135 CA LEU A 19 -6.151 -4.465 0.968 1.00 0.00 C ATOM 136 C LEU A 19 -5.050 -3.405 0.907 1.00 0.00 C ATOM 137 O LEU A 19 -5.334 -2.212 0.822 1.00 0.00 O ATOM 138 CB LEU A 19 -6.475 -4.933 2.387 1.00 0.00 C ATOM 139 CG LEU A 19 -7.790 -5.717 2.406 1.00 0.00 C ATOM 140 CD1 LEU A 19 -7.818 -6.711 3.569 1.00 0.00 C ATOM 141 CD2 LEU A 19 -8.991 -4.770 2.430 1.00 0.00 C ATOM 0 H LEU A 19 -5.651 -6.472 0.634 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.063 -3.999 0.594 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.666 -5.559 2.763 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.548 -4.073 3.052 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.857 -6.297 1.486 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.762 -7.255 3.560 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.993 -7.415 3.466 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.719 -6.172 4.511 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.913 -5.352 2.443 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.944 -4.145 3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.974 -4.138 1.542 1.00 0.00 H new ATOM 142 N MET A 20 -3.813 -3.880 0.952 1.00 0.00 N ATOM 143 CA MET A 20 -2.667 -2.988 0.904 1.00 0.00 C ATOM 144 C MET A 20 -2.608 -2.245 -0.433 1.00 0.00 C ATOM 145 O MET A 20 -2.297 -1.055 -0.472 1.00 0.00 O ATOM 146 CB MET A 20 -1.383 -3.796 1.096 1.00 0.00 C ATOM 147 CG MET A 20 -0.160 -2.878 1.151 1.00 0.00 C ATOM 148 SD MET A 20 0.577 -2.743 -0.469 1.00 0.00 S ATOM 149 CE MET A 20 1.955 -1.673 -0.095 1.00 0.00 C ATOM 0 H MET A 20 -3.580 -4.871 1.021 1.00 0.00 H new ATOM 0 HA MET A 20 -2.767 -2.254 1.703 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.448 -4.376 2.017 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.271 -4.508 0.278 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.452 -1.891 1.510 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.569 -3.272 1.859 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.786 -0.693 -0.541 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.051 -1.568 0.986 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.870 -2.103 -0.501 1.00 0.00 H new ATOM 150 N GLY A 21 -2.910 -2.976 -1.495 1.00 0.00 N ATOM 151 CA GLY A 21 -2.894 -2.401 -2.829 1.00 0.00 C ATOM 152 C GLY A 21 -3.921 -1.274 -2.952 1.00 0.00 C ATOM 153 O GLY A 21 -3.593 -0.176 -3.399 1.00 0.00 O ATOM 0 H GLY A 21 -3.167 -3.962 -1.459 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.899 -2.017 -3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.109 -3.175 -3.565 1.00 0.00 H new ATOM 154 N LEU A 22 -5.144 -1.583 -2.546 1.00 0.00 N ATOM 155 CA LEU A 22 -6.221 -0.610 -2.605 1.00 0.00 C ATOM 156 C LEU A 22 -5.889 0.568 -1.686 1.00 0.00 C ATOM 157 O LEU A 22 -6.237 1.710 -1.984 1.00 0.00 O ATOM 158 CB LEU A 22 -7.563 -1.275 -2.289 1.00 0.00 C ATOM 159 CG LEU A 22 -8.257 -1.717 -3.580 1.00 0.00 C ATOM 160 CD1 LEU A 22 -7.474 -2.837 -4.268 1.00 0.00 C ATOM 161 CD2 LEU A 22 -9.710 -2.113 -3.313 1.00 0.00 C ATOM 0 H LEU A 22 -5.413 -2.494 -2.175 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.318 -0.211 -3.615 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.405 -2.137 -1.640 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.202 -0.579 -1.745 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.275 -0.870 -4.266 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.989 -3.132 -5.182 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.473 -2.483 -4.513 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.402 -3.695 -3.599 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.180 -2.423 -4.246 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.737 -2.938 -2.601 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.250 -1.260 -2.901 1.00 0.00 H new ATOM 162 N GLY A 23 -5.220 0.249 -0.587 1.00 0.00 N ATOM 163 CA GLY A 23 -4.837 1.267 0.377 1.00 0.00 C ATOM 164 C GLY A 23 -3.819 2.237 -0.225 1.00 0.00 C ATOM 165 O GLY A 23 -3.887 3.442 0.017 1.00 0.00 O ATOM 0 H GLY A 23 -4.934 -0.699 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.721 1.817 0.701 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.414 0.793 1.263 1.00 0.00 H new ATOM 166 N THR A 24 -2.899 1.677 -0.996 1.00 0.00 N ATOM 167 CA THR A 24 -1.869 2.478 -1.634 1.00 0.00 C ATOM 168 C THR A 24 -2.479 3.359 -2.727 1.00 0.00 C ATOM 169 O THR A 24 -2.106 4.522 -2.872 1.00 0.00 O ATOM 170 CB THR A 24 -0.787 1.530 -2.153 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.376 0.806 -0.995 1.00 0.00 O ATOM 172 CG2 THR A 24 0.478 2.270 -2.596 1.00 0.00 C ATOM 0 H THR A 24 -2.845 0.678 -1.193 1.00 0.00 H new ATOM 0 HA THR A 24 -1.407 3.165 -0.925 1.00 0.00 H new ATOM 0 HB THR A 24 -1.182 0.952 -2.989 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.070 0.159 -0.750 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.213 1.550 -2.955 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.230 2.967 -3.397 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.892 2.821 -1.751 1.00 0.00 H new ATOM 173 N LEU A 25 -3.405 2.770 -3.469 1.00 0.00 N ATOM 174 CA LEU A 25 -4.070 3.487 -4.544 1.00 0.00 C ATOM 175 C LEU A 25 -4.874 4.648 -3.956 1.00 0.00 C ATOM 176 O LEU A 25 -4.842 5.759 -4.482 1.00 0.00 O ATOM 177 CB LEU A 25 -4.907 2.527 -5.392 1.00 0.00 C ATOM 178 CG LEU A 25 -4.000 1.620 -6.226 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.694 0.294 -6.543 1.00 0.00 C ATOM 180 CD2 LEU A 25 -3.523 2.336 -7.491 1.00 0.00 C ATOM 0 H LEU A 25 -3.711 1.805 -3.347 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.336 3.919 -5.224 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.542 1.921 -4.746 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.568 3.093 -6.048 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.114 1.386 -5.636 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.028 -0.332 -7.137 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.941 -0.219 -5.613 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.608 0.487 -7.105 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.880 1.669 -8.066 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.385 2.620 -8.095 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.964 3.230 -7.214 1.00 0.00 H new ATOM 181 N TYR A 26 -5.577 4.350 -2.873 1.00 0.00 N ATOM 182 CA TYR A 26 -6.389 5.356 -2.208 1.00 0.00 C ATOM 183 C TYR A 26 -5.517 6.485 -1.653 1.00 0.00 C ATOM 184 O TYR A 26 -5.883 7.656 -1.744 1.00 0.00 O ATOM 185 CB TYR A 26 -7.076 4.640 -1.043 1.00 0.00 C ATOM 186 CG TYR A 26 -7.767 5.581 -0.055 1.00 0.00 C ATOM 187 CD1 TYR A 26 -8.973 6.268 -0.440 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.244 5.768 1.186 1.00 0.00 C ATOM 189 CE1 TYR A 26 -9.588 7.105 0.438 1.00 0.00 C ATOM 190 CE2 TYR A 26 -7.895 6.654 2.116 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.033 7.303 1.753 1.00 0.00 C ATOM 192 OH TYR A 26 -9.648 8.140 2.631 1.00 0.00 O ATOM 0 H TYR A 26 -5.601 3.427 -2.439 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.100 5.798 -2.906 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.813 3.944 -1.442 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.335 4.047 -0.507 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.389 6.119 -1.426 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.340 5.252 1.474 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -10.492 7.621 0.150 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.479 6.803 3.102 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.145 8.159 3.472 1.00 0.00 H new ATOM 193 N PHE A 27 -4.384 6.093 -1.091 1.00 0.00 N ATOM 194 CA PHE A 27 -3.458 7.057 -0.523 1.00 0.00 C ATOM 195 C PHE A 27 -2.809 7.907 -1.618 1.00 0.00 C ATOM 196 O PHE A 27 -2.449 9.059 -1.382 1.00 0.00 O ATOM 197 CB PHE A 27 -2.370 6.261 0.200 1.00 0.00 C ATOM 198 CG PHE A 27 -1.256 7.126 0.794 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.448 7.762 1.979 1.00 0.00 C ATOM 200 CD2 PHE A 27 -0.021 7.264 0.106 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.414 8.565 2.530 1.00 0.00 C ATOM 202 CE2 PHE A 27 0.969 8.032 0.634 1.00 0.00 C ATOM 203 CZ PHE A 27 0.767 8.696 1.872 1.00 0.00 C ATOM 0 H PHE A 27 -4.086 5.120 -1.017 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.989 7.727 0.153 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.830 5.680 0.999 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.930 5.549 -0.499 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.387 7.657 2.502 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.132 6.759 -0.836 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.567 9.071 3.472 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.908 8.137 0.112 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.553 9.306 2.291 1.00 0.00 H new ATOM 204 N LEU A 28 -2.681 7.305 -2.790 1.00 0.00 N ATOM 205 CA LEU A 28 -2.081 7.991 -3.923 1.00 0.00 C ATOM 206 C LEU A 28 -3.066 9.030 -4.462 1.00 0.00 C ATOM 207 O LEU A 28 -2.678 10.155 -4.772 1.00 0.00 O ATOM 208 CB LEU A 28 -1.615 6.983 -4.974 1.00 0.00 C ATOM 209 CG LEU A 28 -0.812 7.685 -6.071 1.00 0.00 C ATOM 210 CD1 LEU A 28 0.648 7.869 -5.651 1.00 0.00 C ATOM 211 CD2 LEU A 28 -0.937 6.944 -7.403 1.00 0.00 C ATOM 0 H LEU A 28 -2.982 6.349 -2.981 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.185 8.529 -3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.003 6.214 -4.503 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.477 6.480 -5.412 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.232 8.680 -6.217 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.196 8.370 -6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.693 8.473 -4.745 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.097 6.894 -5.459 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.357 7.465 -8.165 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.560 5.928 -7.291 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.984 6.911 -7.704 1.00 0.00 H new ATOM 212 N VAL A 29 -4.320 8.616 -4.559 1.00 0.00 N ATOM 213 CA VAL A 29 -5.363 9.498 -5.055 1.00 0.00 C ATOM 214 C VAL A 29 -5.554 10.657 -4.076 1.00 0.00 C ATOM 215 O VAL A 29 -5.651 11.813 -4.488 1.00 0.00 O ATOM 216 CB VAL A 29 -6.648 8.704 -5.298 1.00 0.00 C ATOM 217 CG1 VAL A 29 -7.848 9.638 -5.462 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.502 7.780 -6.508 1.00 0.00 C ATOM 0 H VAL A 29 -4.638 7.681 -4.303 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.075 9.927 -6.015 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.827 8.081 -4.422 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.748 9.047 -5.634 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.972 10.234 -4.558 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.681 10.300 -6.312 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.430 7.228 -6.658 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.286 8.374 -7.396 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.686 7.078 -6.334 1.00 0.00 H new ATOM 219 N LYS A 30 -5.602 10.311 -2.798 1.00 0.00 N ATOM 220 CA LYS A 30 -5.780 11.308 -1.757 1.00 0.00 C ATOM 221 C LYS A 30 -4.547 12.213 -1.708 1.00 0.00 C ATOM 222 O LYS A 30 -4.663 13.414 -1.474 1.00 0.00 O ATOM 223 CB LYS A 30 -6.104 10.637 -0.420 1.00 0.00 C ATOM 224 CG LYS A 30 -7.474 9.960 -0.465 1.00 0.00 C ATOM 225 CD LYS A 30 -8.597 10.981 -0.275 1.00 0.00 C ATOM 226 CE LYS A 30 -8.479 11.679 1.082 1.00 0.00 C ATOM 227 NZ LYS A 30 -8.195 10.695 2.150 1.00 0.00 N ATOM 0 H LYS A 30 -5.521 9.352 -2.460 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.635 11.945 -1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.337 9.899 -0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.087 11.380 0.377 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.600 9.449 -1.420 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.534 9.200 0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.559 11.722 -1.074 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.563 10.482 -0.349 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.684 12.424 1.046 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.404 12.210 1.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.384 11.125 3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.804 9.861 2.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.197 10.406 2.099 1.00 0.00 H new ATOM 228 N GLY A 31 -3.394 11.600 -1.933 1.00 0.00 N ATOM 229 CA GLY A 31 -2.140 12.334 -1.916 1.00 0.00 C ATOM 230 C GLY A 31 -2.088 13.355 -3.055 1.00 0.00 C ATOM 231 O GLY A 31 -1.606 14.470 -2.871 1.00 0.00 O ATOM 0 H GLY A 31 -3.302 10.603 -2.128 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.026 12.844 -0.960 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.306 11.638 -2.008 1.00 0.00 H new ATOM 232 N MET A 32 -2.593 12.935 -4.206 1.00 0.00 N ATOM 233 CA MET A 32 -2.610 13.799 -5.375 1.00 0.00 C ATOM 234 C MET A 32 -3.640 14.918 -5.212 1.00 0.00 C ATOM 235 O MET A 32 -3.392 16.057 -5.608 1.00 0.00 O ATOM 236 CB MET A 32 -2.946 12.971 -6.616 1.00 0.00 C ATOM 237 CG MET A 32 -2.861 13.825 -7.884 1.00 0.00 C ATOM 238 SD MET A 32 -3.016 12.789 -9.329 1.00 0.00 S ATOM 239 CE MET A 32 -4.791 12.595 -9.382 1.00 0.00 C ATOM 0 H MET A 32 -2.993 12.009 -4.354 1.00 0.00 H new ATOM 0 HA MET A 32 -1.624 14.251 -5.486 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.258 12.129 -6.693 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.949 12.555 -6.520 1.00 0.00 H new ATOM 0 HG2 MET A 32 -3.650 14.577 -7.879 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.911 14.359 -7.910 1.00 0.00 H new ATOM 0 HE1 MET A 32 -5.066 11.999 -10.252 1.00 0.00 H new ATOM 0 HE2 MET A 32 -5.129 12.092 -8.476 1.00 0.00 H new ATOM 0 HE3 MET A 32 -5.262 13.575 -9.450 1.00 0.00 H new ATOM 312 N ALA A 44 5.483 11.301 0.260 1.00 0.00 N ATOM 313 CA ALA A 44 5.592 10.325 -0.810 1.00 0.00 C ATOM 314 C ALA A 44 5.780 8.931 -0.206 1.00 0.00 C ATOM 315 O ALA A 44 5.150 7.970 -0.646 1.00 0.00 O ATOM 316 CB ALA A 44 6.741 10.715 -1.742 1.00 0.00 C ATOM 0 HA ALA A 44 4.680 10.306 -1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.823 9.982 -2.545 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.546 11.700 -2.167 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.674 10.741 -1.178 1.00 0.00 H new ATOM 317 N ILE A 45 6.649 8.866 0.791 1.00 0.00 N ATOM 318 CA ILE A 45 6.927 7.606 1.460 1.00 0.00 C ATOM 319 C ILE A 45 5.648 7.090 2.122 1.00 0.00 C ATOM 320 O ILE A 45 5.357 5.897 2.074 1.00 0.00 O ATOM 321 CB ILE A 45 8.101 7.762 2.429 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.414 7.970 1.673 1.00 0.00 C ATOM 323 CG2 ILE A 45 8.175 6.577 3.395 1.00 0.00 C ATOM 324 CD1 ILE A 45 10.451 8.667 2.556 1.00 0.00 C ATOM 0 H ILE A 45 7.170 9.665 1.152 1.00 0.00 H new ATOM 0 HA ILE A 45 7.238 6.852 0.737 1.00 0.00 H new ATOM 0 HB ILE A 45 7.932 8.656 3.029 1.00 0.00 H new ATOM 0 HG12 ILE A 45 9.803 7.007 1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.232 8.567 0.779 1.00 0.00 H new ATOM 0 HG21 ILE A 45 9.018 6.712 4.073 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.252 6.519 3.971 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.308 5.655 2.830 1.00 0.00 H new ATOM 0 HD11 ILE A 45 11.375 8.803 1.994 1.00 0.00 H new ATOM 0 HD12 ILE A 45 10.069 9.639 2.867 1.00 0.00 H new ATOM 0 HD13 ILE A 45 10.648 8.056 3.437 1.00 0.00 H new ATOM 325 N THR A 46 4.916 8.017 2.724 1.00 0.00 N ATOM 326 CA THR A 46 3.675 7.672 3.394 1.00 0.00 C ATOM 327 C THR A 46 2.638 7.185 2.379 1.00 0.00 C ATOM 328 O THR A 46 1.744 6.411 2.722 1.00 0.00 O ATOM 329 CB THR A 46 3.214 8.892 4.193 1.00 0.00 C ATOM 330 OG1 THR A 46 4.249 9.089 5.153 1.00 0.00 O ATOM 331 CG2 THR A 46 1.971 8.603 5.039 1.00 0.00 C ATOM 0 H THR A 46 5.160 9.007 2.761 1.00 0.00 H new ATOM 0 HA THR A 46 3.818 6.845 4.089 1.00 0.00 H new ATOM 0 HB THR A 46 3.005 9.715 3.510 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.032 9.863 5.714 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.686 9.502 5.586 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.151 8.299 4.389 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.190 7.803 5.746 1.00 0.00 H new ATOM 332 N THR A 47 2.793 7.655 1.152 1.00 0.00 N ATOM 333 CA THR A 47 1.882 7.277 0.083 1.00 0.00 C ATOM 334 C THR A 47 2.354 5.986 -0.587 1.00 0.00 C ATOM 335 O THR A 47 1.593 5.343 -1.309 1.00 0.00 O ATOM 336 CB THR A 47 1.769 8.457 -0.883 1.00 0.00 C ATOM 337 OG1 THR A 47 1.311 9.532 -0.066 1.00 0.00 O ATOM 338 CG2 THR A 47 0.651 8.267 -1.911 1.00 0.00 C ATOM 0 H THR A 47 3.536 8.295 0.872 1.00 0.00 H new ATOM 0 HA THR A 47 0.886 7.060 0.470 1.00 0.00 H new ATOM 0 HB THR A 47 2.718 8.595 -1.401 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.332 9.515 -0.022 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.614 9.133 -2.572 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.846 7.370 -2.499 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.304 8.163 -1.395 1.00 0.00 H new ATOM 339 N LEU A 48 3.606 5.642 -0.324 1.00 0.00 N ATOM 340 CA LEU A 48 4.188 4.440 -0.894 1.00 0.00 C ATOM 341 C LEU A 48 4.247 3.350 0.179 1.00 0.00 C ATOM 342 O LEU A 48 4.798 2.276 -0.052 1.00 0.00 O ATOM 343 CB LEU A 48 5.546 4.749 -1.528 1.00 0.00 C ATOM 344 CG LEU A 48 5.404 4.917 -3.042 1.00 0.00 C ATOM 345 CD1 LEU A 48 4.651 6.203 -3.385 1.00 0.00 C ATOM 346 CD2 LEU A 48 6.769 4.851 -3.731 1.00 0.00 C ATOM 0 H LEU A 48 4.234 6.176 0.277 1.00 0.00 H new ATOM 0 HA LEU A 48 3.563 4.062 -1.703 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.959 5.659 -1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.248 3.944 -1.310 1.00 0.00 H new ATOM 0 HG LEU A 48 4.810 4.086 -3.422 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.565 6.296 -4.468 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.655 6.170 -2.943 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.196 7.060 -2.989 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.640 4.973 -4.806 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.408 5.647 -3.349 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.232 3.885 -3.529 1.00 0.00 H new ATOM 347 N VAL A 49 3.668 3.664 1.329 1.00 0.00 N ATOM 348 CA VAL A 49 3.647 2.725 2.436 1.00 0.00 C ATOM 349 C VAL A 49 2.882 1.466 2.019 1.00 0.00 C ATOM 350 O VAL A 49 3.365 0.352 2.209 1.00 0.00 O ATOM 351 CB VAL A 49 3.059 3.396 3.680 1.00 0.00 C ATOM 352 CG1 VAL A 49 2.175 2.423 4.462 1.00 0.00 C ATOM 353 CG2 VAL A 49 4.165 3.969 4.569 1.00 0.00 C ATOM 0 H VAL A 49 3.210 4.556 1.517 1.00 0.00 H new ATOM 0 HA VAL A 49 4.660 2.419 2.695 1.00 0.00 H new ATOM 0 HB VAL A 49 2.433 4.225 3.349 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.770 2.925 5.341 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.356 2.085 3.827 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.768 1.564 4.776 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.720 4.440 5.445 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.829 3.165 4.887 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.735 4.710 4.009 1.00 0.00 H new ATOM 354 N PRO A 50 1.670 1.695 1.444 1.00 0.00 N ATOM 355 CA PRO A 50 0.836 0.593 0.998 1.00 0.00 C ATOM 356 C PRO A 50 1.375 -0.014 -0.298 1.00 0.00 C ATOM 357 O PRO A 50 1.089 -1.168 -0.613 1.00 0.00 O ATOM 358 CB PRO A 50 -0.553 1.192 0.839 1.00 0.00 C ATOM 359 CG PRO A 50 -0.351 2.696 0.753 1.00 0.00 C ATOM 360 CD PRO A 50 1.068 3.003 1.204 1.00 0.00 C ATOM 0 HA PRO A 50 0.821 -0.236 1.705 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.042 0.812 -0.058 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.190 0.931 1.684 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.511 3.045 -0.267 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.073 3.215 1.384 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.615 3.557 0.441 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.074 3.613 2.107 1.00 0.00 H new ATOM 361 N ALA A 51 2.147 0.789 -1.015 1.00 0.00 N ATOM 362 CA ALA A 51 2.730 0.345 -2.269 1.00 0.00 C ATOM 363 C ALA A 51 3.828 -0.680 -1.982 1.00 0.00 C ATOM 364 O ALA A 51 3.929 -1.696 -2.668 1.00 0.00 O ATOM 365 CB ALA A 51 3.249 1.554 -3.048 1.00 0.00 C ATOM 0 H ALA A 51 2.382 1.746 -0.751 1.00 0.00 H new ATOM 0 HA ALA A 51 1.978 -0.143 -2.889 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.686 1.220 -3.989 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.424 2.236 -3.253 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.007 2.069 -2.458 1.00 0.00 H new ATOM 366 N ILE A 52 4.624 -0.378 -0.966 1.00 0.00 N ATOM 367 CA ILE A 52 5.711 -1.260 -0.580 1.00 0.00 C ATOM 368 C ILE A 52 5.137 -2.500 0.107 1.00 0.00 C ATOM 369 O ILE A 52 5.642 -3.606 -0.075 1.00 0.00 O ATOM 370 CB ILE A 52 6.736 -0.506 0.270 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.445 0.572 -0.553 1.00 0.00 C ATOM 372 CG2 ILE A 52 7.725 -1.474 0.922 1.00 0.00 C ATOM 373 CD1 ILE A 52 8.591 -0.027 -1.369 1.00 0.00 C ATOM 0 H ILE A 52 4.537 0.465 -0.399 1.00 0.00 H new ATOM 0 HA ILE A 52 6.252 -1.605 -1.461 1.00 0.00 H new ATOM 0 HB ILE A 52 6.205 0.002 1.075 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.731 1.053 -1.221 1.00 0.00 H new ATOM 0 HG13 ILE A 52 7.832 1.346 0.110 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.443 -0.913 1.520 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.184 -2.170 1.563 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.254 -2.030 0.148 1.00 0.00 H new ATOM 0 HD11 ILE A 52 9.078 0.760 -1.945 1.00 0.00 H new ATOM 0 HD12 ILE A 52 9.316 -0.486 -0.696 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.197 -0.783 -2.049 1.00 0.00 H new ATOM 374 N ALA A 53 4.087 -2.274 0.885 1.00 0.00 N ATOM 375 CA ALA A 53 3.439 -3.360 1.599 1.00 0.00 C ATOM 376 C ALA A 53 2.855 -4.351 0.592 1.00 0.00 C ATOM 377 O ALA A 53 2.950 -5.563 0.782 1.00 0.00 O ATOM 378 CB ALA A 53 2.374 -2.788 2.538 1.00 0.00 C ATOM 0 H ALA A 53 3.670 -1.355 1.036 1.00 0.00 H new ATOM 0 HA ALA A 53 4.160 -3.900 2.212 1.00 0.00 H new ATOM 0 HB1 ALA A 53 1.887 -3.602 3.075 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.844 -2.112 3.253 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.632 -2.241 1.956 1.00 0.00 H new ATOM 379 N PHE A 54 2.263 -3.801 -0.458 1.00 0.00 N ATOM 380 CA PHE A 54 1.664 -4.623 -1.496 1.00 0.00 C ATOM 381 C PHE A 54 2.733 -5.407 -2.260 1.00 0.00 C ATOM 382 O PHE A 54 2.567 -6.598 -2.520 1.00 0.00 O ATOM 383 CB PHE A 54 0.957 -3.674 -2.465 1.00 0.00 C ATOM 384 CG PHE A 54 0.429 -4.356 -3.730 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.741 -5.050 -3.691 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.159 -4.262 -4.943 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.230 -5.682 -4.864 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.690 -4.868 -6.067 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.530 -5.593 -6.026 1.00 0.00 C ATOM 0 H PHE A 54 2.185 -2.796 -0.612 1.00 0.00 H new ATOM 0 HA PHE A 54 0.974 -5.340 -1.051 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.125 -3.196 -1.948 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.649 -2.883 -2.753 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.297 -5.120 -2.768 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.087 -3.710 -4.974 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.158 -6.234 -4.833 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.246 -4.798 -6.990 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.902 -6.074 -6.918 1.00 0.00 H new ATOM 390 N THR A 55 3.808 -4.708 -2.595 1.00 0.00 N ATOM 391 CA THR A 55 4.904 -5.325 -3.324 1.00 0.00 C ATOM 392 C THR A 55 5.523 -6.456 -2.499 1.00 0.00 C ATOM 393 O THR A 55 5.866 -7.505 -3.039 1.00 0.00 O ATOM 394 CB THR A 55 5.902 -4.226 -3.694 1.00 0.00 C ATOM 395 OG1 THR A 55 5.135 -3.306 -4.466 1.00 0.00 O ATOM 396 CG2 THR A 55 6.981 -4.717 -4.661 1.00 0.00 C ATOM 0 H THR A 55 3.943 -3.721 -2.375 1.00 0.00 H new ATOM 0 HA THR A 55 4.555 -5.791 -4.245 1.00 0.00 H new ATOM 0 HB THR A 55 6.373 -3.844 -2.789 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.691 -2.668 -3.869 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.663 -3.899 -4.891 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.537 -5.534 -4.201 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.513 -5.069 -5.580 1.00 0.00 H new ATOM 397 N MET A 56 5.646 -6.202 -1.204 1.00 0.00 N ATOM 398 CA MET A 56 6.217 -7.185 -0.302 1.00 0.00 C ATOM 399 C MET A 56 5.333 -8.430 -0.215 1.00 0.00 C ATOM 400 O MET A 56 5.822 -9.553 -0.324 1.00 0.00 O ATOM 401 CB MET A 56 6.371 -6.570 1.092 1.00 0.00 C ATOM 402 CG MET A 56 7.109 -7.523 2.033 1.00 0.00 C ATOM 403 SD MET A 56 7.327 -6.757 3.631 1.00 0.00 S ATOM 404 CE MET A 56 8.811 -5.813 3.322 1.00 0.00 C ATOM 0 H MET A 56 5.360 -5.330 -0.759 1.00 0.00 H new ATOM 0 HA MET A 56 7.192 -7.482 -0.689 1.00 0.00 H new ATOM 0 HB2 MET A 56 6.917 -5.629 1.020 1.00 0.00 H new ATOM 0 HB3 MET A 56 5.388 -6.338 1.502 1.00 0.00 H new ATOM 0 HG2 MET A 56 6.546 -8.451 2.139 1.00 0.00 H new ATOM 0 HG3 MET A 56 8.079 -7.785 1.611 1.00 0.00 H new ATOM 0 HE1 MET A 56 9.100 -5.283 4.229 1.00 0.00 H new ATOM 0 HE2 MET A 56 9.615 -6.486 3.023 1.00 0.00 H new ATOM 0 HE3 MET A 56 8.625 -5.093 2.525 1.00 0.00 H new ATOM 405 N TYR A 57 4.044 -8.189 -0.019 1.00 0.00 N ATOM 406 CA TYR A 57 3.087 -9.277 0.084 1.00 0.00 C ATOM 407 C TYR A 57 2.994 -10.051 -1.231 1.00 0.00 C ATOM 408 O TYR A 57 2.777 -11.262 -1.230 1.00 0.00 O ATOM 409 CB TYR A 57 1.734 -8.622 0.373 1.00 0.00 C ATOM 410 CG TYR A 57 0.568 -9.610 0.453 1.00 0.00 C ATOM 411 CD1 TYR A 57 0.276 -10.279 1.693 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.191 -9.856 -0.649 1.00 0.00 C ATOM 413 CE1 TYR A 57 -0.761 -11.158 1.764 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.288 -10.785 -0.573 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.564 -11.418 0.599 1.00 0.00 C ATOM 416 OH TYR A 57 -2.600 -12.297 0.669 1.00 0.00 O ATOM 0 H TYR A 57 3.641 -7.256 0.071 1.00 0.00 H new ATOM 0 HA TYR A 57 3.387 -9.980 0.862 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.800 -8.077 1.314 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.523 -7.889 -0.406 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.879 -10.084 2.567 1.00 0.00 H new ATOM 0 HD2 TYR A 57 0.029 -9.355 -1.580 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -0.981 -11.660 2.695 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.892 -10.979 -1.447 1.00 0.00 H new ATOM 417 N LEU A 58 3.162 -9.322 -2.324 1.00 0.00 N ATOM 418 CA LEU A 58 3.101 -9.924 -3.645 1.00 0.00 C ATOM 419 C LEU A 58 4.283 -10.879 -3.821 1.00 0.00 C ATOM 420 O LEU A 58 4.122 -11.986 -4.331 1.00 0.00 O ATOM 421 CB LEU A 58 3.016 -8.843 -4.724 1.00 0.00 C ATOM 422 CG LEU A 58 2.838 -9.477 -6.104 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.730 -8.776 -6.893 1.00 0.00 C ATOM 424 CD2 LEU A 58 4.161 -9.503 -6.873 1.00 0.00 C ATOM 0 H LEU A 58 3.341 -8.318 -2.322 1.00 0.00 H new ATOM 0 HA LEU A 58 2.193 -10.518 -3.751 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.180 -8.176 -4.513 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.921 -8.235 -4.710 1.00 0.00 H new ATOM 0 HG LEU A 58 2.527 -10.512 -5.964 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.625 -9.247 -7.870 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.789 -8.856 -6.349 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.985 -7.724 -7.023 1.00 0.00 H new ATOM 0 HD21 LEU A 58 4.005 -9.959 -7.851 1.00 0.00 H new ATOM 0 HD22 LEU A 58 4.527 -8.484 -7.002 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.895 -10.084 -6.315 1.00 0.00 H new ATOM 425 N SER A 59 5.447 -10.413 -3.391 1.00 0.00 N ATOM 426 CA SER A 59 6.656 -11.210 -3.494 1.00 0.00 C ATOM 427 C SER A 59 6.573 -12.413 -2.550 1.00 0.00 C ATOM 428 O SER A 59 7.147 -13.464 -2.827 1.00 0.00 O ATOM 429 CB SER A 59 7.897 -10.373 -3.177 1.00 0.00 C ATOM 430 OG SER A 59 7.695 -9.522 -2.053 1.00 0.00 O ATOM 0 H SER A 59 5.577 -9.493 -2.970 1.00 0.00 H new ATOM 0 HA SER A 59 6.743 -11.566 -4.520 1.00 0.00 H new ATOM 0 HB2 SER A 59 8.741 -11.035 -2.983 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.159 -9.769 -4.046 1.00 0.00 H new ATOM 0 HG SER A 59 6.998 -9.901 -1.477 1.00 0.00 H new ATOM 431 N MET A 60 5.854 -12.216 -1.455 1.00 0.00 N ATOM 432 CA MET A 60 5.689 -13.270 -0.469 1.00 0.00 C ATOM 433 C MET A 60 4.784 -14.383 -1.003 1.00 0.00 C ATOM 434 O MET A 60 5.127 -15.561 -0.916 1.00 0.00 O ATOM 435 CB MET A 60 5.079 -12.685 0.807 1.00 0.00 C ATOM 436 CG MET A 60 5.060 -13.724 1.931 1.00 0.00 C ATOM 437 SD MET A 60 4.394 -12.998 3.420 1.00 0.00 S ATOM 438 CE MET A 60 5.870 -12.248 4.086 1.00 0.00 C ATOM 0 H MET A 60 5.379 -11.342 -1.229 1.00 0.00 H new ATOM 0 HA MET A 60 6.669 -13.696 -0.252 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.652 -11.813 1.122 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.064 -12.343 0.606 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.458 -14.583 1.634 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.070 -14.091 2.115 1.00 0.00 H new ATOM 0 HE1 MET A 60 5.632 -11.747 5.024 1.00 0.00 H new ATOM 0 HE2 MET A 60 6.620 -13.018 4.266 1.00 0.00 H new ATOM 0 HE3 MET A 60 6.261 -11.520 3.375 1.00 0.00 H new