USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 TYR OH : rot 180:sc= 0.577 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -164:sc= 0.552 (180deg=-0.671) USER MOD Single : A 20 MET CE :methyl -172:sc= -32.6! (180deg=-32.8!) USER MOD Single : A 24 THR OG1 : rot 87:sc= -22.5! 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 55 THR OG1 : rot 87:sc= 1.23 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= -0.0455 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 8 -6.061 -21.476 3.254 1.00 0.00 N ATOM 46 CA PRO A 8 -6.670 -20.196 3.573 1.00 0.00 C ATOM 47 C PRO A 8 -5.608 -19.155 3.925 1.00 0.00 C ATOM 48 O PRO A 8 -5.885 -17.956 3.928 1.00 0.00 O ATOM 49 CB PRO A 8 -7.619 -20.490 4.725 1.00 0.00 C ATOM 50 CG PRO A 8 -7.083 -21.743 5.397 1.00 0.00 C ATOM 51 CD PRO A 8 -6.162 -22.445 4.411 1.00 0.00 C ATOM 0 HA PRO A 8 -7.208 -19.764 2.729 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.653 -19.655 5.425 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.636 -20.645 4.364 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.542 -21.486 6.308 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.902 -22.400 5.688 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.185 -22.646 4.850 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.572 -23.404 4.094 1.00 0.00 H new ATOM 52 N GLU A 9 -4.412 -19.648 4.214 1.00 0.00 N ATOM 53 CA GLU A 9 -3.307 -18.774 4.566 1.00 0.00 C ATOM 54 C GLU A 9 -2.880 -17.942 3.354 1.00 0.00 C ATOM 55 O GLU A 9 -2.520 -16.774 3.495 1.00 0.00 O ATOM 56 CB GLU A 9 -2.130 -19.577 5.124 1.00 0.00 C ATOM 57 CG GLU A 9 -1.005 -18.650 5.588 1.00 0.00 C ATOM 58 CD GLU A 9 0.157 -18.654 4.593 1.00 0.00 C ATOM 59 OE1 GLU A 9 -0.062 -18.490 3.385 1.00 0.00 O ATOM 60 OE2 GLU A 9 1.318 -18.823 4.997 1.00 0.00 O ATOM 0 H GLU A 9 -4.185 -20.642 4.211 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.642 -18.093 5.348 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.467 -20.191 5.959 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.754 -20.257 4.359 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.388 -17.636 5.700 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.649 -18.967 6.568 1.00 0.00 H new ATOM 61 N TRP A 10 -2.934 -18.578 2.193 1.00 0.00 N ATOM 62 CA TRP A 10 -2.559 -17.911 0.957 1.00 0.00 C ATOM 63 C TRP A 10 -3.664 -16.914 0.603 1.00 0.00 C ATOM 64 O TRP A 10 -3.392 -15.859 0.030 1.00 0.00 O ATOM 65 CB TRP A 10 -2.291 -18.928 -0.155 1.00 0.00 C ATOM 66 CG TRP A 10 -1.804 -18.304 -1.464 1.00 0.00 C ATOM 67 CD1 TRP A 10 -0.542 -18.088 -1.856 1.00 0.00 C ATOM 68 CD2 TRP A 10 -2.585 -17.818 -2.548 1.00 0.00 C ATOM 69 NE1 TRP A 10 -0.493 -17.503 -3.106 1.00 0.00 N ATOM 70 CE2 TRP A 10 -1.804 -17.336 -3.537 1.00 0.00 C ATOM 71 CE3 TRP A 10 -3.989 -17.795 -2.674 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -2.282 -16.789 -4.734 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -4.467 -17.249 -3.871 1.00 0.00 C ATOM 74 CH2 TRP A 10 -3.663 -16.753 -4.889 1.00 0.00 C ATOM 0 H TRP A 10 -3.231 -19.547 2.082 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.625 -17.364 1.082 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.547 -19.644 0.193 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.206 -19.488 -0.349 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.328 -18.340 -1.268 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.349 -17.242 -3.618 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.647 -18.171 -1.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.614 -16.415 -5.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.537 -17.211 -4.013 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.104 -16.346 -5.787 1.00 0.00 H new ATOM 75 N ILE A 11 -4.886 -17.284 0.957 1.00 0.00 N ATOM 76 CA ILE A 11 -6.032 -16.435 0.683 1.00 0.00 C ATOM 77 C ILE A 11 -5.979 -15.202 1.590 1.00 0.00 C ATOM 78 O ILE A 11 -6.337 -14.103 1.171 1.00 0.00 O ATOM 79 CB ILE A 11 -7.332 -17.233 0.808 1.00 0.00 C ATOM 80 CG1 ILE A 11 -7.371 -18.381 -0.203 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.553 -16.318 0.685 1.00 0.00 C ATOM 82 CD1 ILE A 11 -7.791 -17.879 -1.586 1.00 0.00 C ATOM 0 H ILE A 11 -5.107 -18.160 1.431 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.001 -16.076 -0.346 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.364 -17.679 1.802 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.389 -18.849 -0.265 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.068 -19.147 0.137 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.463 -16.911 0.777 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.527 -15.568 1.476 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.540 -15.822 -0.286 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.811 -18.714 -2.286 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.784 -17.433 -1.525 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.078 -17.131 -1.934 1.00 0.00 H new ATOM 83 N TRP A 12 -5.530 -15.430 2.815 1.00 0.00 N ATOM 84 CA TRP A 12 -5.424 -14.353 3.784 1.00 0.00 C ATOM 85 C TRP A 12 -4.285 -13.430 3.345 1.00 0.00 C ATOM 86 O TRP A 12 -4.376 -12.212 3.487 1.00 0.00 O ATOM 87 CB TRP A 12 -5.234 -14.904 5.199 1.00 0.00 C ATOM 88 CG TRP A 12 -4.821 -13.849 6.229 1.00 0.00 C ATOM 89 CD1 TRP A 12 -5.614 -13.071 6.977 1.00 0.00 C ATOM 90 CD2 TRP A 12 -3.507 -13.467 6.612 1.00 0.00 C ATOM 91 NE1 TRP A 12 -4.879 -12.238 7.794 1.00 0.00 N ATOM 92 CE2 TRP A 12 -3.535 -12.499 7.553 1.00 0.00 C ATOM 93 CE3 TRP A 12 -2.276 -13.966 6.139 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -2.400 -11.917 8.131 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -1.141 -13.384 6.716 1.00 0.00 C ATOM 96 CH2 TRP A 12 -1.169 -12.388 7.684 1.00 0.00 C ATOM 0 H TRP A 12 -5.236 -16.344 3.159 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.347 -13.775 3.818 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.164 -15.370 5.524 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.477 -15.688 5.174 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.693 -13.093 6.944 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.253 -11.556 8.454 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.213 -14.739 5.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -2.476 -11.145 8.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -0.175 -13.734 6.385 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.250 -11.985 8.083 1.00 0.00 H new ATOM 97 N LEU A 13 -3.237 -14.047 2.818 1.00 0.00 N ATOM 98 CA LEU A 13 -2.081 -13.297 2.356 1.00 0.00 C ATOM 99 C LEU A 13 -2.481 -12.440 1.153 1.00 0.00 C ATOM 100 O LEU A 13 -2.107 -11.273 1.067 1.00 0.00 O ATOM 101 CB LEU A 13 -0.907 -14.240 2.078 1.00 0.00 C ATOM 102 CG LEU A 13 0.368 -13.440 1.806 1.00 0.00 C ATOM 103 CD1 LEU A 13 1.057 -13.045 3.113 1.00 0.00 C ATOM 104 CD2 LEU A 13 1.306 -14.204 0.870 1.00 0.00 C ATOM 0 H LEU A 13 -3.164 -15.058 2.701 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.735 -12.614 3.132 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.754 -14.901 2.931 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.136 -14.873 1.221 1.00 0.00 H new ATOM 0 HG LEU A 13 0.090 -12.517 1.298 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.961 -12.477 2.891 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.381 -12.433 3.710 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.321 -13.943 3.671 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.204 -13.613 0.693 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.581 -15.155 1.327 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.802 -14.390 -0.078 1.00 0.00 H new ATOM 105 N ALA A 14 -3.236 -13.055 0.256 1.00 0.00 N ATOM 106 CA ALA A 14 -3.691 -12.364 -0.938 1.00 0.00 C ATOM 107 C ALA A 14 -4.611 -11.209 -0.535 1.00 0.00 C ATOM 108 O ALA A 14 -4.543 -10.127 -1.116 1.00 0.00 O ATOM 109 CB ALA A 14 -4.384 -13.360 -1.872 1.00 0.00 C ATOM 0 H ALA A 14 -3.544 -14.024 0.332 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.846 -11.940 -1.480 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.725 -12.842 -2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.682 -14.145 -2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.239 -13.803 -1.361 1.00 0.00 H new ATOM 110 N LEU A 15 -5.446 -11.479 0.456 1.00 0.00 N ATOM 111 CA LEU A 15 -6.377 -10.476 0.945 1.00 0.00 C ATOM 112 C LEU A 15 -5.592 -9.311 1.555 1.00 0.00 C ATOM 113 O LEU A 15 -5.952 -8.151 1.370 1.00 0.00 O ATOM 114 CB LEU A 15 -7.388 -11.106 1.904 1.00 0.00 C ATOM 115 CG LEU A 15 -8.333 -10.038 2.461 1.00 0.00 C ATOM 116 CD1 LEU A 15 -9.214 -9.454 1.356 1.00 0.00 C ATOM 117 CD2 LEU A 15 -9.161 -10.592 3.623 1.00 0.00 C ATOM 0 H LEU A 15 -5.498 -12.378 0.934 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.965 -10.068 0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.962 -11.873 1.385 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.864 -11.599 2.722 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.730 -9.220 2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.875 -8.698 1.779 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.585 -8.998 0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.811 -10.249 0.908 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.824 -9.814 4.001 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.755 -11.438 3.276 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.495 -10.920 4.421 1.00 0.00 H new ATOM 118 N GLY A 16 -4.534 -9.664 2.270 1.00 0.00 N ATOM 119 CA GLY A 16 -3.695 -8.665 2.909 1.00 0.00 C ATOM 120 C GLY A 16 -2.998 -7.787 1.868 1.00 0.00 C ATOM 121 O GLY A 16 -2.925 -6.570 2.025 1.00 0.00 O ATOM 0 H GLY A 16 -4.239 -10.629 2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.301 -8.043 3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.949 -9.157 3.533 1.00 0.00 H new ATOM 122 N THR A 17 -2.504 -8.440 0.825 1.00 0.00 N ATOM 123 CA THR A 17 -1.816 -7.735 -0.242 1.00 0.00 C ATOM 124 C THR A 17 -2.790 -6.831 -0.999 1.00 0.00 C ATOM 125 O THR A 17 -2.422 -5.740 -1.431 1.00 0.00 O ATOM 126 CB THR A 17 -1.135 -8.776 -1.133 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.349 -9.548 -0.229 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.106 -8.152 -2.079 1.00 0.00 C ATOM 0 H THR A 17 -2.567 -9.450 0.697 1.00 0.00 H new ATOM 0 HA THR A 17 -1.047 -7.071 0.154 1.00 0.00 H new ATOM 0 HB THR A 17 -1.890 -9.306 -1.714 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.348 -8.933 -2.689 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.599 -7.427 -2.726 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.667 -7.651 -1.496 1.00 0.00 H new ATOM 129 N ALA A 18 -4.014 -7.319 -1.138 1.00 0.00 N ATOM 130 CA ALA A 18 -5.044 -6.568 -1.836 1.00 0.00 C ATOM 131 C ALA A 18 -5.448 -5.357 -0.992 1.00 0.00 C ATOM 132 O ALA A 18 -5.705 -4.282 -1.527 1.00 0.00 O ATOM 133 CB ALA A 18 -6.230 -7.487 -2.139 1.00 0.00 C ATOM 0 H ALA A 18 -4.316 -8.225 -0.779 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.667 -6.196 -2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.002 -6.924 -2.662 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.898 -8.315 -2.765 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.635 -7.878 -1.206 1.00 0.00 H new ATOM 134 N LEU A 19 -5.489 -5.575 0.316 1.00 0.00 N ATOM 135 CA LEU A 19 -5.857 -4.516 1.238 1.00 0.00 C ATOM 136 C LEU A 19 -4.792 -3.418 1.199 1.00 0.00 C ATOM 137 O LEU A 19 -5.118 -2.234 1.130 1.00 0.00 O ATOM 138 CB LEU A 19 -6.100 -5.085 2.638 1.00 0.00 C ATOM 139 CG LEU A 19 -6.586 -3.988 3.586 1.00 0.00 C ATOM 140 CD1 LEU A 19 -7.807 -4.453 4.382 1.00 0.00 C ATOM 141 CD2 LEU A 19 -5.454 -3.508 4.497 1.00 0.00 C ATOM 0 H LEU A 19 -5.273 -6.469 0.757 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.799 -4.059 0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.839 -5.885 2.589 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.180 -5.525 3.023 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.900 -3.133 2.987 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.133 -3.654 5.049 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.615 -4.704 3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.544 -5.332 4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.827 -2.728 5.161 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.085 -4.344 5.091 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.642 -3.109 3.889 1.00 0.00 H new ATOM 142 N MET A 20 -3.541 -3.850 1.242 1.00 0.00 N ATOM 143 CA MET A 20 -2.425 -2.919 1.212 1.00 0.00 C ATOM 144 C MET A 20 -2.381 -2.161 -0.116 1.00 0.00 C ATOM 145 O MET A 20 -2.127 -0.958 -0.140 1.00 0.00 O ATOM 146 CB MET A 20 -1.115 -3.685 1.408 1.00 0.00 C ATOM 147 CG MET A 20 -0.948 -4.123 2.864 1.00 0.00 C ATOM 148 SD MET A 20 0.337 -5.355 2.987 1.00 0.00 S ATOM 149 CE MET A 20 1.780 -4.307 2.911 1.00 0.00 C ATOM 0 H MET A 20 -3.275 -4.833 1.297 1.00 0.00 H new ATOM 0 HA MET A 20 -2.556 -2.196 2.017 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.100 -4.560 0.758 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.274 -3.056 1.115 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.699 -3.263 3.485 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.888 -4.527 3.241 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.675 -4.925 2.832 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.711 -3.655 2.040 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.837 -3.700 3.815 1.00 0.00 H new ATOM 150 N GLY A 21 -2.629 -2.896 -1.190 1.00 0.00 N ATOM 151 CA GLY A 21 -2.620 -2.308 -2.519 1.00 0.00 C ATOM 152 C GLY A 21 -3.734 -1.270 -2.667 1.00 0.00 C ATOM 153 O GLY A 21 -3.532 -0.221 -3.274 1.00 0.00 O ATOM 0 H GLY A 21 -2.838 -3.894 -1.167 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.654 -1.839 -2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.745 -3.090 -3.268 1.00 0.00 H new ATOM 154 N LEU A 22 -4.886 -1.600 -2.099 1.00 0.00 N ATOM 155 CA LEU A 22 -6.031 -0.709 -2.160 1.00 0.00 C ATOM 156 C LEU A 22 -5.742 0.546 -1.334 1.00 0.00 C ATOM 157 O LEU A 22 -6.101 1.653 -1.732 1.00 0.00 O ATOM 158 CB LEU A 22 -7.305 -1.444 -1.736 1.00 0.00 C ATOM 159 CG LEU A 22 -8.501 -0.489 -1.741 1.00 0.00 C ATOM 160 CD1 LEU A 22 -8.815 -0.012 -3.161 1.00 0.00 C ATOM 161 CD2 LEU A 22 -9.718 -1.131 -1.069 1.00 0.00 C ATOM 0 H LEU A 22 -5.050 -2.472 -1.595 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.204 -0.382 -3.185 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.494 -2.277 -2.413 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.174 -1.867 -0.740 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.238 0.392 -1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.669 0.665 -3.137 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.949 0.510 -3.569 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.051 -0.871 -3.789 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.554 -0.432 -1.086 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.993 -2.039 -1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.474 -1.380 -0.036 1.00 0.00 H new ATOM 162 N GLY A 23 -5.094 0.331 -0.200 1.00 0.00 N ATOM 163 CA GLY A 23 -4.751 1.431 0.687 1.00 0.00 C ATOM 164 C GLY A 23 -3.774 2.396 0.011 1.00 0.00 C ATOM 165 O GLY A 23 -3.924 3.612 0.118 1.00 0.00 O ATOM 0 H GLY A 23 -4.797 -0.589 0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.656 1.966 0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.307 1.040 1.602 1.00 0.00 H new ATOM 166 N THR A 24 -2.797 1.817 -0.671 1.00 0.00 N ATOM 167 CA THR A 24 -1.798 2.611 -1.365 1.00 0.00 C ATOM 168 C THR A 24 -2.432 3.362 -2.537 1.00 0.00 C ATOM 169 O THR A 24 -2.106 4.521 -2.785 1.00 0.00 O ATOM 170 CB THR A 24 -0.660 1.676 -1.785 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.265 1.043 -0.571 1.00 0.00 O ATOM 172 CG2 THR A 24 0.588 2.439 -2.232 1.00 0.00 C ATOM 0 H THR A 24 -2.676 0.808 -0.758 1.00 0.00 H new ATOM 0 HA THR A 24 -1.383 3.381 -0.715 1.00 0.00 H new ATOM 0 HB THR A 24 -1.000 1.030 -2.595 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.822 0.251 -0.418 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.365 1.730 -2.519 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.342 3.072 -3.084 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.949 3.059 -1.411 1.00 0.00 H new ATOM 173 N LEU A 25 -3.325 2.669 -3.228 1.00 0.00 N ATOM 174 CA LEU A 25 -4.009 3.257 -4.368 1.00 0.00 C ATOM 175 C LEU A 25 -4.842 4.451 -3.899 1.00 0.00 C ATOM 176 O LEU A 25 -4.821 5.511 -4.522 1.00 0.00 O ATOM 177 CB LEU A 25 -4.821 2.195 -5.111 1.00 0.00 C ATOM 178 CG LEU A 25 -5.482 2.797 -6.353 1.00 0.00 C ATOM 179 CD1 LEU A 25 -5.275 1.899 -7.574 1.00 0.00 C ATOM 180 CD2 LEU A 25 -6.963 3.088 -6.099 1.00 0.00 C ATOM 0 H LEU A 25 -3.591 1.706 -3.021 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.287 3.637 -5.090 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.171 1.369 -5.402 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.583 1.783 -4.450 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.999 3.750 -6.569 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.755 2.350 -8.443 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.208 1.786 -7.766 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.715 0.920 -7.384 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.409 3.515 -6.997 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.477 2.161 -5.844 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.059 3.795 -5.275 1.00 0.00 H new ATOM 181 N TYR A 26 -5.556 4.239 -2.804 1.00 0.00 N ATOM 182 CA TYR A 26 -6.396 5.285 -2.244 1.00 0.00 C ATOM 183 C TYR A 26 -5.552 6.473 -1.775 1.00 0.00 C ATOM 184 O TYR A 26 -5.960 7.623 -1.921 1.00 0.00 O ATOM 185 CB TYR A 26 -7.094 4.662 -1.033 1.00 0.00 C ATOM 186 CG TYR A 26 -7.840 5.671 -0.158 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.053 6.282 -0.638 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.358 5.993 1.073 1.00 0.00 C ATOM 189 CE1 TYR A 26 -9.718 7.179 0.140 1.00 0.00 C ATOM 190 CE2 TYR A 26 -8.061 6.943 1.896 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.207 7.518 1.443 1.00 0.00 C ATOM 192 OH TYR A 26 -9.871 8.416 2.220 1.00 0.00 O ATOM 0 H TYR A 26 -5.571 3.359 -2.289 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.101 5.652 -2.990 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.799 3.907 -1.381 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.351 4.147 -0.424 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.435 6.028 -1.616 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.448 5.536 1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -10.628 7.636 -0.219 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.678 7.199 2.873 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.393 8.531 3.068 1.00 0.00 H new ATOM 193 N PHE A 27 -4.391 6.152 -1.222 1.00 0.00 N ATOM 194 CA PHE A 27 -3.487 7.178 -0.733 1.00 0.00 C ATOM 195 C PHE A 27 -2.939 8.022 -1.885 1.00 0.00 C ATOM 196 O PHE A 27 -2.703 9.218 -1.726 1.00 0.00 O ATOM 197 CB PHE A 27 -2.325 6.459 -0.045 1.00 0.00 C ATOM 198 CG PHE A 27 -1.254 7.398 0.513 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.447 8.027 1.771 1.00 0.00 C ATOM 200 CD2 PHE A 27 -0.117 7.630 -0.196 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.495 8.862 2.267 1.00 0.00 C ATOM 202 CE2 PHE A 27 0.877 8.504 0.321 1.00 0.00 C ATOM 203 CZ PHE A 27 0.692 9.105 1.526 1.00 0.00 C ATOM 0 H PHE A 27 -4.056 5.196 -1.102 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.015 7.844 -0.051 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.719 5.850 0.769 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.860 5.777 -0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.350 7.842 2.334 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.031 7.150 -1.152 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.642 9.340 3.224 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.779 8.691 -0.243 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.448 9.768 1.920 1.00 0.00 H new ATOM 204 N LEU A 28 -2.751 7.365 -3.020 1.00 0.00 N ATOM 205 CA LEU A 28 -2.235 8.038 -4.198 1.00 0.00 C ATOM 206 C LEU A 28 -3.337 8.909 -4.807 1.00 0.00 C ATOM 207 O LEU A 28 -3.083 10.040 -5.220 1.00 0.00 O ATOM 208 CB LEU A 28 -1.642 7.025 -5.179 1.00 0.00 C ATOM 209 CG LEU A 28 -0.335 6.449 -4.630 1.00 0.00 C ATOM 210 CD1 LEU A 28 -0.026 5.091 -5.262 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.817 7.439 -4.805 1.00 0.00 C ATOM 0 H LEU A 28 -2.947 6.372 -3.148 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.415 8.702 -3.927 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.355 6.220 -5.355 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.459 7.505 -6.140 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.457 6.285 -3.559 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.908 4.704 -4.854 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.835 4.394 -5.041 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.069 5.205 -6.342 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.734 7.005 -4.406 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.950 7.659 -5.864 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.589 8.360 -4.269 1.00 0.00 H new ATOM 212 N VAL A 29 -4.537 8.350 -4.842 1.00 0.00 N ATOM 213 CA VAL A 29 -5.678 9.060 -5.393 1.00 0.00 C ATOM 214 C VAL A 29 -5.934 10.323 -4.569 1.00 0.00 C ATOM 215 O VAL A 29 -6.161 11.396 -5.123 1.00 0.00 O ATOM 216 CB VAL A 29 -6.894 8.131 -5.456 1.00 0.00 C ATOM 217 CG1 VAL A 29 -8.188 8.932 -5.604 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.745 7.110 -6.587 1.00 0.00 C ATOM 0 H VAL A 29 -4.744 7.413 -4.497 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.473 9.375 -6.416 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.947 7.582 -4.516 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.036 8.249 -5.646 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.302 9.600 -4.750 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.149 9.520 -6.521 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.621 6.462 -6.610 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.654 7.633 -7.539 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.853 6.507 -6.418 1.00 0.00 H new ATOM 219 N LYS A 30 -5.890 10.152 -3.255 1.00 0.00 N ATOM 220 CA LYS A 30 -6.114 11.264 -2.348 1.00 0.00 C ATOM 221 C LYS A 30 -4.907 12.203 -2.390 1.00 0.00 C ATOM 222 O LYS A 30 -5.052 13.416 -2.247 1.00 0.00 O ATOM 223 CB LYS A 30 -6.444 10.753 -0.943 1.00 0.00 C ATOM 224 CG LYS A 30 -7.768 9.986 -0.936 1.00 0.00 C ATOM 225 CD LYS A 30 -8.959 10.947 -0.906 1.00 0.00 C ATOM 226 CE LYS A 30 -8.934 11.809 0.358 1.00 0.00 C ATOM 227 NZ LYS A 30 -8.626 10.981 1.545 1.00 0.00 N ATOM 0 H LYS A 30 -5.702 9.260 -2.798 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.982 11.843 -2.665 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.642 10.105 -0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.502 11.593 -0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.830 9.352 -1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.806 9.327 -0.069 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.937 11.587 -1.788 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.889 10.381 -0.946 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.188 12.597 0.253 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.899 12.299 0.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.875 11.505 2.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.176 10.099 1.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.611 10.756 1.557 1.00 0.00 H new ATOM 228 N GLY A 31 -3.740 11.606 -2.588 1.00 0.00 N ATOM 229 CA GLY A 31 -2.507 12.372 -2.651 1.00 0.00 C ATOM 230 C GLY A 31 -2.551 13.386 -3.799 1.00 0.00 C ATOM 231 O GLY A 31 -2.177 14.544 -3.623 1.00 0.00 O ATOM 0 H GLY A 31 -3.623 10.600 -2.707 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.349 12.893 -1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.662 11.698 -2.788 1.00 0.00 H new ATOM 232 N MET A 32 -3.009 12.911 -4.947 1.00 0.00 N ATOM 233 CA MET A 32 -3.106 13.759 -6.122 1.00 0.00 C ATOM 234 C MET A 32 -4.315 14.695 -6.026 1.00 0.00 C ATOM 235 O MET A 32 -4.274 15.818 -6.522 1.00 0.00 O ATOM 236 CB MET A 32 -3.235 12.888 -7.372 1.00 0.00 C ATOM 237 CG MET A 32 -1.924 12.156 -7.669 1.00 0.00 C ATOM 238 SD MET A 32 -2.077 11.216 -9.178 1.00 0.00 S ATOM 239 CE MET A 32 -2.839 9.732 -8.541 1.00 0.00 C ATOM 0 H MET A 32 -3.317 11.949 -5.089 1.00 0.00 H new ATOM 0 HA MET A 32 -2.203 14.366 -6.183 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.037 12.163 -7.233 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.510 13.508 -8.225 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.109 12.875 -7.760 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.673 11.492 -6.841 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.007 9.030 -9.358 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.183 9.276 -7.799 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.793 9.983 -8.077 1.00 0.00 H new ATOM 312 N ALA A 44 5.082 11.386 0.402 1.00 0.00 N ATOM 313 CA ALA A 44 5.468 10.464 -0.653 1.00 0.00 C ATOM 314 C ALA A 44 5.781 9.098 -0.039 1.00 0.00 C ATOM 315 O ALA A 44 5.323 8.070 -0.538 1.00 0.00 O ATOM 316 CB ALA A 44 6.655 11.041 -1.429 1.00 0.00 C ATOM 0 HA ALA A 44 4.651 10.329 -1.362 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.944 10.349 -2.220 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.372 11.997 -1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.496 11.188 -0.751 1.00 0.00 H new ATOM 317 N ILE A 45 6.557 9.130 1.032 1.00 0.00 N ATOM 318 CA ILE A 45 6.938 7.908 1.717 1.00 0.00 C ATOM 319 C ILE A 45 5.687 7.239 2.289 1.00 0.00 C ATOM 320 O ILE A 45 5.569 6.013 2.269 1.00 0.00 O ATOM 321 CB ILE A 45 8.015 8.195 2.767 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.413 7.938 2.204 1.00 0.00 C ATOM 323 CG2 ILE A 45 7.758 7.396 4.048 1.00 0.00 C ATOM 324 CD1 ILE A 45 9.768 8.968 1.127 1.00 0.00 C ATOM 0 H ILE A 45 6.933 9.984 1.443 1.00 0.00 H new ATOM 0 HA ILE A 45 7.387 7.203 1.017 1.00 0.00 H new ATOM 0 HB ILE A 45 7.963 9.252 3.029 1.00 0.00 H new ATOM 0 HG12 ILE A 45 10.147 7.980 3.009 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.460 6.934 1.782 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.537 7.618 4.778 1.00 0.00 H new ATOM 0 HG22 ILE A 45 6.787 7.671 4.459 1.00 0.00 H new ATOM 0 HG23 ILE A 45 7.767 6.330 3.820 1.00 0.00 H new ATOM 0 HD11 ILE A 45 10.767 8.763 0.743 1.00 0.00 H new ATOM 0 HD12 ILE A 45 9.046 8.906 0.312 1.00 0.00 H new ATOM 0 HD13 ILE A 45 9.743 9.969 1.558 1.00 0.00 H new ATOM 325 N THR A 46 4.784 8.070 2.784 1.00 0.00 N ATOM 326 CA THR A 46 3.546 7.574 3.355 1.00 0.00 C ATOM 327 C THR A 46 2.642 7.001 2.262 1.00 0.00 C ATOM 328 O THR A 46 1.731 6.221 2.548 1.00 0.00 O ATOM 329 CB THR A 46 2.897 8.714 4.144 1.00 0.00 C ATOM 330 OG1 THR A 46 3.919 9.141 5.041 1.00 0.00 O ATOM 331 CG2 THR A 46 1.775 8.229 5.063 1.00 0.00 C ATOM 0 H THR A 46 4.885 9.085 2.801 1.00 0.00 H new ATOM 0 HA THR A 46 3.733 6.749 4.042 1.00 0.00 H new ATOM 0 HB THR A 46 2.501 9.455 3.449 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.584 9.880 5.591 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.350 9.078 5.598 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.998 7.750 4.467 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.176 7.512 5.780 1.00 0.00 H new ATOM 332 N THR A 47 2.921 7.411 1.035 1.00 0.00 N ATOM 333 CA THR A 47 2.144 6.949 -0.102 1.00 0.00 C ATOM 334 C THR A 47 2.809 5.726 -0.743 1.00 0.00 C ATOM 335 O THR A 47 2.174 4.997 -1.505 1.00 0.00 O ATOM 336 CB THR A 47 1.977 8.122 -1.070 1.00 0.00 C ATOM 337 OG1 THR A 47 1.287 9.107 -0.305 1.00 0.00 O ATOM 338 CG2 THR A 47 1.019 7.803 -2.219 1.00 0.00 C ATOM 0 H THR A 47 3.674 8.058 0.803 1.00 0.00 H new ATOM 0 HA THR A 47 1.153 6.618 0.207 1.00 0.00 H new ATOM 0 HB THR A 47 2.950 8.398 -1.476 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.937 8.669 -2.876 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.400 6.953 -2.785 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.036 7.559 -1.816 1.00 0.00 H new ATOM 339 N LEU A 48 4.077 5.540 -0.407 1.00 0.00 N ATOM 340 CA LEU A 48 4.833 4.419 -0.937 1.00 0.00 C ATOM 341 C LEU A 48 4.920 3.319 0.124 1.00 0.00 C ATOM 342 O LEU A 48 5.416 2.227 -0.147 1.00 0.00 O ATOM 343 CB LEU A 48 6.198 4.886 -1.450 1.00 0.00 C ATOM 344 CG LEU A 48 6.138 5.172 -2.952 1.00 0.00 C ATOM 345 CD1 LEU A 48 6.009 3.875 -3.752 1.00 0.00 C ATOM 346 CD2 LEU A 48 5.014 6.162 -3.277 1.00 0.00 C ATOM 0 H LEU A 48 4.599 6.147 0.225 1.00 0.00 H new ATOM 0 HA LEU A 48 4.322 3.991 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.506 5.784 -0.915 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.949 4.122 -1.249 1.00 0.00 H new ATOM 0 HG LEU A 48 7.076 5.641 -3.249 1.00 0.00 H new ATOM 0 HD11 LEU A 48 5.968 4.107 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.870 3.237 -3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.097 3.356 -3.459 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.993 6.349 -4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.058 5.743 -2.962 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.191 7.099 -2.749 1.00 0.00 H new ATOM 347 N VAL A 49 4.431 3.646 1.312 1.00 0.00 N ATOM 348 CA VAL A 49 4.446 2.703 2.414 1.00 0.00 C ATOM 349 C VAL A 49 3.561 1.502 2.067 1.00 0.00 C ATOM 350 O VAL A 49 3.985 0.356 2.196 1.00 0.00 O ATOM 351 CB VAL A 49 4.024 3.401 3.708 1.00 0.00 C ATOM 352 CG1 VAL A 49 3.114 2.500 4.545 1.00 0.00 C ATOM 353 CG2 VAL A 49 5.246 3.847 4.513 1.00 0.00 C ATOM 0 H VAL A 49 4.021 4.553 1.534 1.00 0.00 H new ATOM 0 HA VAL A 49 5.456 2.326 2.578 1.00 0.00 H new ATOM 0 HB VAL A 49 3.457 4.292 3.439 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.828 3.020 5.459 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.219 2.254 3.973 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.645 1.583 4.800 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.919 4.340 5.428 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.852 2.977 4.767 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.839 4.542 3.919 1.00 0.00 H new ATOM 354 N PRO A 50 2.316 1.819 1.617 1.00 0.00 N ATOM 355 CA PRO A 50 1.369 0.781 1.249 1.00 0.00 C ATOM 356 C PRO A 50 1.738 0.156 -0.101 1.00 0.00 C ATOM 357 O PRO A 50 1.330 -0.967 -0.398 1.00 0.00 O ATOM 358 CB PRO A 50 0.015 1.471 1.235 1.00 0.00 C ATOM 359 CG PRO A 50 0.307 2.959 1.139 1.00 0.00 C ATOM 360 CD PRO A 50 1.781 3.166 1.447 1.00 0.00 C ATOM 0 HA PRO A 50 1.367 -0.055 1.948 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.586 1.135 0.390 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.550 1.241 2.138 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.069 3.331 0.142 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.312 3.516 1.843 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.285 3.693 0.637 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.917 3.763 2.349 1.00 0.00 H new ATOM 361 N ALA A 51 2.496 0.912 -0.879 1.00 0.00 N ATOM 362 CA ALA A 51 2.923 0.448 -2.188 1.00 0.00 C ATOM 363 C ALA A 51 3.963 -0.661 -2.016 1.00 0.00 C ATOM 364 O ALA A 51 3.903 -1.685 -2.699 1.00 0.00 O ATOM 365 CB ALA A 51 3.457 1.628 -2.999 1.00 0.00 C ATOM 0 H ALA A 51 2.826 1.844 -0.628 1.00 0.00 H new ATOM 0 HA ALA A 51 2.082 0.029 -2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.777 1.279 -3.981 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.671 2.374 -3.117 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.304 2.074 -2.478 1.00 0.00 H new ATOM 366 N ILE A 52 4.893 -0.422 -1.103 1.00 0.00 N ATOM 367 CA ILE A 52 5.944 -1.389 -0.834 1.00 0.00 C ATOM 368 C ILE A 52 5.346 -2.602 -0.127 1.00 0.00 C ATOM 369 O ILE A 52 5.746 -3.738 -0.383 1.00 0.00 O ATOM 370 CB ILE A 52 7.092 -0.731 -0.064 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.819 0.297 -0.935 1.00 0.00 C ATOM 372 CG2 ILE A 52 8.047 -1.783 0.500 1.00 0.00 C ATOM 373 CD1 ILE A 52 8.848 -0.382 -1.842 1.00 0.00 C ATOM 0 H ILE A 52 4.941 0.427 -0.540 1.00 0.00 H new ATOM 0 HA ILE A 52 6.380 -1.748 -1.766 1.00 0.00 H new ATOM 0 HB ILE A 52 6.670 -0.192 0.784 1.00 0.00 H new ATOM 0 HG12 ILE A 52 7.096 0.840 -1.543 1.00 0.00 H new ATOM 0 HG13 ILE A 52 8.316 1.030 -0.300 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.853 -1.289 1.042 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.504 -2.441 1.178 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.466 -2.370 -0.318 1.00 0.00 H new ATOM 0 HD11 ILE A 52 9.350 0.371 -2.450 1.00 0.00 H new ATOM 0 HD12 ILE A 52 9.584 -0.904 -1.230 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.344 -1.097 -2.493 1.00 0.00 H new ATOM 374 N ALA A 53 4.395 -2.327 0.755 1.00 0.00 N ATOM 375 CA ALA A 53 3.736 -3.385 1.503 1.00 0.00 C ATOM 376 C ALA A 53 3.008 -4.313 0.531 1.00 0.00 C ATOM 377 O ALA A 53 3.033 -5.533 0.693 1.00 0.00 O ATOM 378 CB ALA A 53 2.792 -2.766 2.535 1.00 0.00 C ATOM 0 H ALA A 53 4.065 -1.386 0.968 1.00 0.00 H new ATOM 0 HA ALA A 53 4.467 -3.985 2.046 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.297 -3.558 3.097 1.00 0.00 H new ATOM 0 HB2 ALA A 53 3.362 -2.138 3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.043 -2.160 2.025 1.00 0.00 H new ATOM 379 N PHE A 54 2.376 -3.704 -0.461 1.00 0.00 N ATOM 380 CA PHE A 54 1.641 -4.461 -1.460 1.00 0.00 C ATOM 381 C PHE A 54 2.587 -5.311 -2.306 1.00 0.00 C ATOM 382 O PHE A 54 2.284 -6.466 -2.617 1.00 0.00 O ATOM 383 CB PHE A 54 0.939 -3.446 -2.364 1.00 0.00 C ATOM 384 CG PHE A 54 -0.026 -4.074 -3.373 1.00 0.00 C ATOM 385 CD1 PHE A 54 -1.118 -4.754 -2.935 1.00 0.00 C ATOM 386 CD2 PHE A 54 0.219 -3.947 -4.765 1.00 0.00 C ATOM 387 CE1 PHE A 54 -2.014 -5.338 -3.870 1.00 0.00 C ATOM 388 CE2 PHE A 54 -0.637 -4.505 -5.661 1.00 0.00 C ATOM 389 CZ PHE A 54 -1.779 -5.216 -5.204 1.00 0.00 C ATOM 0 H PHE A 54 2.358 -2.693 -0.595 1.00 0.00 H new ATOM 0 HA PHE A 54 0.931 -5.130 -0.973 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.389 -2.740 -1.742 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.693 -2.874 -2.905 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.305 -4.850 -1.876 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.087 -3.406 -5.113 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.882 -5.879 -3.522 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.449 -4.408 -6.720 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.460 -5.659 -5.915 1.00 0.00 H new ATOM 390 N THR A 55 3.716 -4.714 -2.658 1.00 0.00 N ATOM 391 CA THR A 55 4.710 -5.401 -3.466 1.00 0.00 C ATOM 392 C THR A 55 5.296 -6.586 -2.691 1.00 0.00 C ATOM 393 O THR A 55 5.534 -7.649 -3.262 1.00 0.00 O ATOM 394 CB THR A 55 5.761 -4.379 -3.896 1.00 0.00 C ATOM 395 OG1 THR A 55 5.007 -3.363 -4.549 1.00 0.00 O ATOM 396 CG2 THR A 55 6.688 -4.915 -4.989 1.00 0.00 C ATOM 0 H THR A 55 3.965 -3.760 -2.398 1.00 0.00 H new ATOM 0 HA THR A 55 4.264 -5.826 -4.366 1.00 0.00 H new ATOM 0 HB THR A 55 6.354 -4.082 -3.031 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.693 -2.712 -3.887 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.415 -4.149 -5.257 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.210 -5.799 -4.622 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.100 -5.180 -5.867 1.00 0.00 H new ATOM 397 N MET A 56 5.512 -6.362 -1.404 1.00 0.00 N ATOM 398 CA MET A 56 6.067 -7.396 -0.546 1.00 0.00 C ATOM 399 C MET A 56 5.059 -8.526 -0.329 1.00 0.00 C ATOM 400 O MET A 56 5.435 -9.696 -0.268 1.00 0.00 O ATOM 401 CB MET A 56 6.449 -6.788 0.804 1.00 0.00 C ATOM 402 CG MET A 56 7.775 -6.029 0.706 1.00 0.00 C ATOM 403 SD MET A 56 8.131 -5.223 2.258 1.00 0.00 S ATOM 404 CE MET A 56 8.884 -6.577 3.145 1.00 0.00 C ATOM 0 H MET A 56 5.313 -5.479 -0.933 1.00 0.00 H new ATOM 0 HA MET A 56 6.951 -7.810 -1.032 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.662 -6.112 1.138 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.531 -7.576 1.552 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.580 -6.718 0.451 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.723 -5.290 -0.094 1.00 0.00 H new ATOM 0 HE1 MET A 56 9.169 -6.244 4.143 1.00 0.00 H new ATOM 0 HE2 MET A 56 8.173 -7.399 3.226 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.770 -6.915 2.608 1.00 0.00 H new ATOM 405 N TYR A 57 3.797 -8.138 -0.219 1.00 0.00 N ATOM 406 CA TYR A 57 2.732 -9.103 -0.013 1.00 0.00 C ATOM 407 C TYR A 57 2.621 -10.064 -1.198 1.00 0.00 C ATOM 408 O TYR A 57 2.298 -11.237 -1.024 1.00 0.00 O ATOM 409 CB TYR A 57 1.438 -8.292 0.090 1.00 0.00 C ATOM 410 CG TYR A 57 0.169 -9.145 0.115 1.00 0.00 C ATOM 411 CD1 TYR A 57 -0.040 -10.095 1.173 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.765 -9.002 -0.864 1.00 0.00 C ATOM 413 CE1 TYR A 57 -1.170 -10.854 1.193 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.961 -9.802 -0.844 1.00 0.00 C ATOM 415 CZ TYR A 57 -2.157 -10.702 0.157 1.00 0.00 C ATOM 416 OH TYR A 57 -3.287 -11.460 0.177 1.00 0.00 O ATOM 0 H TYR A 57 3.488 -7.167 -0.269 1.00 0.00 H new ATOM 0 HA TYR A 57 2.926 -9.698 0.879 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.473 -7.685 0.995 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.384 -7.604 -0.754 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.699 -10.207 1.952 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.608 -8.287 -1.658 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.326 -11.570 1.986 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.701 -9.688 -1.622 1.00 0.00 H new ATOM 417 N LEU A 58 2.903 -9.531 -2.379 1.00 0.00 N ATOM 418 CA LEU A 58 2.841 -10.326 -3.593 1.00 0.00 C ATOM 419 C LEU A 58 4.150 -11.103 -3.756 1.00 0.00 C ATOM 420 O LEU A 58 4.160 -12.198 -4.316 1.00 0.00 O ATOM 421 CB LEU A 58 2.495 -9.446 -4.794 1.00 0.00 C ATOM 422 CG LEU A 58 1.100 -8.838 -4.629 1.00 0.00 C ATOM 423 CD1 LEU A 58 0.952 -7.568 -5.471 1.00 0.00 C ATOM 424 CD2 LEU A 58 0.014 -9.868 -4.945 1.00 0.00 C ATOM 0 H LEU A 58 3.175 -8.558 -2.520 1.00 0.00 H new ATOM 0 HA LEU A 58 2.039 -11.061 -3.526 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.235 -8.652 -4.895 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.535 -10.037 -5.709 1.00 0.00 H new ATOM 0 HG LEU A 58 0.974 -8.547 -3.586 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.048 -7.156 -5.336 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.693 -6.834 -5.155 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.106 -7.809 -6.523 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.968 -9.411 -4.820 1.00 0.00 H new ATOM 0 HD22 LEU A 58 0.127 -10.212 -5.973 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.108 -10.716 -4.267 1.00 0.00 H new ATOM 425 N SER A 59 5.220 -10.505 -3.257 1.00 0.00 N ATOM 426 CA SER A 59 6.531 -11.126 -3.342 1.00 0.00 C ATOM 427 C SER A 59 6.614 -12.307 -2.375 1.00 0.00 C ATOM 428 O SER A 59 7.561 -13.088 -2.423 1.00 0.00 O ATOM 429 CB SER A 59 7.641 -10.114 -3.042 1.00 0.00 C ATOM 430 OG SER A 59 8.932 -10.714 -3.072 1.00 0.00 O ATOM 0 H SER A 59 5.207 -9.597 -2.792 1.00 0.00 H new ATOM 0 HA SER A 59 6.672 -11.488 -4.360 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.600 -9.305 -3.771 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.471 -9.669 -2.062 1.00 0.00 H new ATOM 0 HG SER A 59 9.612 -10.036 -2.877 1.00 0.00 H new ATOM 431 N MET A 60 5.610 -12.397 -1.514 1.00 0.00 N ATOM 432 CA MET A 60 5.558 -13.471 -0.535 1.00 0.00 C ATOM 433 C MET A 60 4.423 -14.446 -0.851 1.00 0.00 C ATOM 434 O MET A 60 4.632 -15.656 -0.894 1.00 0.00 O ATOM 435 CB MET A 60 5.350 -12.879 0.862 1.00 0.00 C ATOM 436 CG MET A 60 5.656 -13.911 1.946 1.00 0.00 C ATOM 437 SD MET A 60 5.454 -13.180 3.561 1.00 0.00 S ATOM 438 CE MET A 60 5.882 -14.574 4.589 1.00 0.00 C ATOM 0 H MET A 60 4.827 -11.745 -1.474 1.00 0.00 H new ATOM 0 HA MET A 60 6.501 -14.017 -0.571 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.994 -12.009 0.991 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.322 -12.533 0.965 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.992 -14.769 1.841 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.675 -14.281 1.830 1.00 0.00 H new ATOM 0 HE1 MET A 60 5.808 -14.289 5.638 1.00 0.00 H new ATOM 0 HE2 MET A 60 5.198 -15.398 4.388 1.00 0.00 H new ATOM 0 HE3 MET A 60 6.903 -14.888 4.370 1.00 0.00 H new ATOM 439 N LEU A 61 3.242 -13.880 -1.064 1.00 0.00 N ATOM 440 CA LEU A 61 2.073 -14.686 -1.375 1.00 0.00 C ATOM 441 C LEU A 61 2.382 -15.583 -2.576 1.00 0.00 C ATOM 442 O LEU A 61 2.370 -16.807 -2.456 1.00 0.00 O ATOM 443 CB LEU A 61 0.844 -13.792 -1.576 1.00 0.00 C ATOM 444 CG LEU A 61 -0.375 -14.637 -1.954 1.00 0.00 C ATOM 445 CD1 LEU A 61 -0.841 -15.482 -0.768 1.00 0.00 C ATOM 446 CD2 LEU A 61 -1.498 -13.757 -2.508 1.00 0.00 C ATOM 0 H LEU A 61 3.071 -12.875 -1.027 1.00 0.00 H new ATOM 0 HA LEU A 61 1.830 -15.343 -0.540 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.639 -13.235 -0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 61 1.043 -13.060 -2.358 1.00 0.00 H new ATOM 0 HG LEU A 61 -0.084 -15.326 -2.747 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -1.708 -16.074 -1.061 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -0.036 -16.148 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -1.111 -14.828 0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -2.353 -14.380 -2.769 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.796 -13.030 -1.753 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.145 -13.234 -3.397 1.00 0.00 H new ATOM 447 N LEU A 62 2.648 -14.940 -3.700 1.00 0.00 N ATOM 448 CA LEU A 62 2.960 -15.667 -4.921 1.00 0.00 C ATOM 449 C LEU A 62 4.390 -16.205 -4.842 1.00 0.00 C ATOM 450 O LEU A 62 4.693 -17.260 -5.394 1.00 0.00 O ATOM 451 CB LEU A 62 2.704 -14.789 -6.149 1.00 0.00 C ATOM 452 CG LEU A 62 1.223 -14.421 -6.244 1.00 0.00 C ATOM 453 CD1 LEU A 62 1.035 -13.059 -6.911 1.00 0.00 C ATOM 454 CD2 LEU A 62 0.428 -15.522 -6.955 1.00 0.00 C ATOM 0 H LEU A 62 2.655 -13.924 -3.794 1.00 0.00 H new ATOM 0 HA LEU A 62 2.300 -16.528 -5.027 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.307 -13.883 -6.088 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.012 -15.317 -7.052 1.00 0.00 H new ATOM 0 HG LEU A 62 0.828 -14.339 -5.231 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.028 -12.824 -6.965 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.547 -12.294 -6.327 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.452 -13.086 -7.918 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.622 -15.235 -7.009 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.819 -15.660 -7.963 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.521 -16.455 -6.399 1.00 0.00 H new ATOM 455 N GLY A 63 5.231 -15.452 -4.145 1.00 0.00 N ATOM 456 CA GLY A 63 6.624 -15.840 -3.983 1.00 0.00 C ATOM 457 C GLY A 63 7.438 -15.486 -5.228 1.00 0.00 C ATOM 458 O GLY A 63 7.527 -16.280 -6.165 1.00 0.00 O ATOM 0 H GLY A 63 4.975 -14.577 -3.687 1.00 0.00 H new ATOM 0 HA2 GLY A 63 7.047 -15.338 -3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 63 6.688 -16.912 -3.795 1.00 0.00 H new ATOM 459 N TYR A 64 8.016 -14.293 -5.199 1.00 0.00 N ATOM 460 CA TYR A 64 8.820 -13.826 -6.314 1.00 0.00 C ATOM 461 C TYR A 64 9.981 -12.955 -5.826 1.00 0.00 C ATOM 462 O TYR A 64 10.511 -12.141 -6.579 1.00 0.00 O ATOM 463 CB TYR A 64 7.889 -12.974 -7.180 1.00 0.00 C ATOM 464 CG TYR A 64 6.946 -13.788 -8.065 1.00 0.00 C ATOM 465 CD1 TYR A 64 7.471 -14.832 -8.908 1.00 0.00 C ATOM 466 CD2 TYR A 64 5.610 -13.529 -8.058 1.00 0.00 C ATOM 467 CE1 TYR A 64 6.634 -15.556 -9.696 1.00 0.00 C ATOM 468 CE2 TYR A 64 4.723 -14.296 -8.892 1.00 0.00 C ATOM 469 CZ TYR A 64 5.219 -15.280 -9.689 1.00 0.00 C ATOM 470 OH TYR A 64 4.380 -16.004 -10.476 1.00 0.00 O ATOM 0 H TYR A 64 7.943 -13.637 -4.421 1.00 0.00 H new ATOM 0 HA TYR A 64 9.243 -14.669 -6.860 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.296 -12.329 -6.532 1.00 0.00 H new ATOM 0 HB3 TYR A 64 8.492 -12.323 -7.812 1.00 0.00 H new ATOM 0 HD1 TYR A 64 8.531 -15.039 -8.913 1.00 0.00 H new ATOM 0 HD2 TYR A 64 5.215 -12.747 -7.426 1.00 0.00 H new ATOM 0 HE1 TYR A 64 7.029 -16.338 -10.328 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.663 -14.090 -8.885 1.00 0.00 H new ATOM 0 HH TYR A 64 3.460 -15.690 -10.350 1.00 0.00 H new ATOM 471 N GLY A 65 10.340 -13.155 -4.565 1.00 0.00 N ATOM 472 CA GLY A 65 11.425 -12.400 -3.966 1.00 0.00 C ATOM 473 C GLY A 65 11.710 -12.881 -2.540 1.00 0.00 C ATOM 474 O GLY A 65 12.844 -13.225 -2.215 1.00 0.00 O ATOM 0 H GLY A 65 9.897 -13.830 -3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 65 12.323 -12.504 -4.574 1.00 0.00 H new ATOM 0 HA3 GLY A 65 11.170 -11.340 -3.952 1.00 0.00 H new ATOM 475 N LEU A 66 10.659 -12.891 -1.736 1.00 0.00 N ATOM 476 CA LEU A 66 10.782 -13.323 -0.354 1.00 0.00 C ATOM 477 C LEU A 66 10.957 -14.843 -0.315 1.00 0.00 C ATOM 478 O LEU A 66 11.488 -15.386 0.655 1.00 0.00 O ATOM 479 CB LEU A 66 9.595 -12.823 0.472 1.00 0.00 C ATOM 480 CG LEU A 66 9.765 -11.337 0.805 1.00 0.00 C ATOM 481 CD1 LEU A 66 8.406 -10.651 0.955 1.00 0.00 C ATOM 482 CD2 LEU A 66 10.641 -11.151 2.046 1.00 0.00 C ATOM 0 H LEU A 66 9.719 -12.608 -2.013 1.00 0.00 H new ATOM 0 HA LEU A 66 11.668 -12.884 0.104 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.669 -12.975 -0.082 1.00 0.00 H new ATOM 0 HB3 LEU A 66 9.514 -13.402 1.392 1.00 0.00 H new ATOM 0 HG LEU A 66 10.279 -10.856 -0.027 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.554 -9.597 1.191 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.849 -10.739 0.022 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.845 -11.127 1.759 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.746 -10.088 2.261 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.177 -11.649 2.897 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.625 -11.584 1.865 1.00 0.00 H new