USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, 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 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 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -108:sc= -0.904 (180deg=-2.55!) USER MOD Single : A 24 THR OG1 : rot 105:sc= -30! USER MOD Single : A 32 MET CE :methyl 177:sc= 0 (180deg=-0.0132) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.146 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.496 USER MOD Single : A 55 THR OG1 : rot 97:sc= 1.31 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot -21:sc= 1.21 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N GLU A 9 -3.922 -19.448 4.862 1.00 0.00 N ATOM 53 CA GLU A 9 -2.855 -18.516 5.179 1.00 0.00 C ATOM 54 C GLU A 9 -2.472 -17.705 3.940 1.00 0.00 C ATOM 55 O GLU A 9 -2.294 -16.490 4.019 1.00 0.00 O ATOM 56 CB GLU A 9 -1.641 -19.248 5.753 1.00 0.00 C ATOM 57 CG GLU A 9 -0.570 -18.256 6.214 1.00 0.00 C ATOM 58 CD GLU A 9 0.590 -18.981 6.900 1.00 0.00 C ATOM 59 OE1 GLU A 9 1.477 -19.517 6.217 1.00 0.00 O ATOM 60 OE2 GLU A 9 0.645 -19.034 8.138 1.00 0.00 O ATOM 0 HA GLU A 9 -3.216 -17.826 5.942 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.951 -19.871 6.592 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.224 -19.915 4.998 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.197 -17.694 5.358 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.010 -17.534 6.902 1.00 0.00 H new ATOM 61 N TRP A 10 -2.356 -18.409 2.824 1.00 0.00 N ATOM 62 CA TRP A 10 -1.998 -17.770 1.569 1.00 0.00 C ATOM 63 C TRP A 10 -3.167 -16.882 1.140 1.00 0.00 C ATOM 64 O TRP A 10 -2.966 -15.843 0.511 1.00 0.00 O ATOM 65 CB TRP A 10 -1.617 -18.809 0.513 1.00 0.00 C ATOM 66 CG TRP A 10 -1.171 -18.206 -0.821 1.00 0.00 C ATOM 67 CD1 TRP A 10 0.077 -17.926 -1.222 1.00 0.00 C ATOM 68 CD2 TRP A 10 -1.979 -17.814 -1.921 1.00 0.00 C ATOM 69 NE1 TRP A 10 0.089 -17.388 -2.494 1.00 0.00 N ATOM 70 CE2 TRP A 10 -1.229 -17.321 -2.930 1.00 0.00 C ATOM 71 CE3 TRP A 10 -3.382 -17.886 -2.046 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -1.739 -16.853 -4.146 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -3.893 -17.417 -3.262 1.00 0.00 C ATOM 74 CH2 TRP A 10 -3.119 -16.910 -4.300 1.00 0.00 C ATOM 0 H TRP A 10 -2.504 -19.416 2.763 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.114 -17.145 1.693 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.813 -19.432 0.905 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.471 -19.463 0.337 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.961 -18.099 -0.626 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.914 -17.094 -3.017 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.015 -18.274 -1.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.095 -16.468 -4.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.963 -17.451 -3.404 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.583 -16.566 -5.212 1.00 0.00 H new ATOM 75 N ILE A 11 -4.365 -17.322 1.497 1.00 0.00 N ATOM 76 CA ILE A 11 -5.568 -16.580 1.157 1.00 0.00 C ATOM 77 C ILE A 11 -5.608 -15.282 1.965 1.00 0.00 C ATOM 78 O ILE A 11 -5.973 -14.231 1.442 1.00 0.00 O ATOM 79 CB ILE A 11 -6.808 -17.456 1.339 1.00 0.00 C ATOM 80 CG1 ILE A 11 -6.782 -18.651 0.385 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.088 -16.632 1.193 1.00 0.00 C ATOM 82 CD1 ILE A 11 -7.266 -18.249 -1.009 1.00 0.00 C ATOM 0 H ILE A 11 -4.529 -18.183 2.018 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.557 -16.300 0.104 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.797 -17.856 2.353 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.769 -19.049 0.322 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.413 -19.448 0.777 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.955 -17.279 1.327 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.102 -15.845 1.948 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.120 -16.183 0.200 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.238 -19.117 -1.668 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.288 -17.875 -0.945 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.618 -17.469 -1.408 1.00 0.00 H new ATOM 83 N TRP A 12 -5.226 -15.398 3.228 1.00 0.00 N ATOM 84 CA TRP A 12 -5.212 -14.246 4.115 1.00 0.00 C ATOM 85 C TRP A 12 -4.147 -13.272 3.609 1.00 0.00 C ATOM 86 O TRP A 12 -4.322 -12.057 3.693 1.00 0.00 O ATOM 87 CB TRP A 12 -4.988 -14.676 5.566 1.00 0.00 C ATOM 88 CG TRP A 12 -4.682 -13.516 6.517 1.00 0.00 C ATOM 89 CD1 TRP A 12 -5.548 -12.782 7.229 1.00 0.00 C ATOM 90 CD2 TRP A 12 -3.414 -12.967 6.852 1.00 0.00 C ATOM 91 NE1 TRP A 12 -4.900 -11.821 7.977 1.00 0.00 N ATOM 92 CE2 TRP A 12 -3.538 -11.948 7.728 1.00 0.00 C ATOM 93 CE3 TRP A 12 -2.142 -13.359 6.389 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -2.466 -11.209 8.245 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -1.070 -12.619 6.905 1.00 0.00 C ATOM 96 CH2 TRP A 12 -1.199 -11.569 7.807 1.00 0.00 C ATOM 0 H TRP A 12 -4.924 -16.272 3.659 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.177 -13.740 4.106 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.876 -15.199 5.921 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.164 -15.388 5.600 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.618 -12.925 7.219 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.339 -11.142 8.599 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.004 -14.169 5.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -2.617 -10.402 8.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -0.075 -12.883 6.579 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.326 -11.041 8.162 1.00 0.00 H new ATOM 97 N LEU A 13 -3.066 -13.841 3.094 1.00 0.00 N ATOM 98 CA LEU A 13 -1.973 -13.038 2.574 1.00 0.00 C ATOM 99 C LEU A 13 -2.434 -12.315 1.306 1.00 0.00 C ATOM 100 O LEU A 13 -2.110 -11.147 1.101 1.00 0.00 O ATOM 101 CB LEU A 13 -0.724 -13.899 2.371 1.00 0.00 C ATOM 102 CG LEU A 13 0.532 -13.127 2.777 1.00 0.00 C ATOM 103 CD1 LEU A 13 1.761 -14.038 2.778 1.00 0.00 C ATOM 104 CD2 LEU A 13 0.730 -11.896 1.887 1.00 0.00 C ATOM 0 H LEU A 13 -2.924 -14.849 3.026 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.689 -12.270 3.294 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.804 -14.811 2.962 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.650 -14.202 1.327 1.00 0.00 H new ATOM 0 HG LEU A 13 0.398 -12.769 3.798 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.640 -13.463 3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.609 -14.853 3.485 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.911 -14.448 1.779 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.630 -11.364 2.196 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.833 -12.211 0.849 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.132 -11.236 1.982 1.00 0.00 H new ATOM 105 N ALA A 14 -3.183 -13.042 0.489 1.00 0.00 N ATOM 106 CA ALA A 14 -3.692 -12.485 -0.753 1.00 0.00 C ATOM 107 C ALA A 14 -4.620 -11.311 -0.438 1.00 0.00 C ATOM 108 O ALA A 14 -4.566 -10.276 -1.102 1.00 0.00 O ATOM 109 CB ALA A 14 -4.392 -13.583 -1.556 1.00 0.00 C ATOM 0 H ALA A 14 -3.449 -14.011 0.663 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.875 -12.104 -1.366 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.774 -13.165 -2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.682 -14.379 -1.779 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.220 -13.988 -0.974 1.00 0.00 H new ATOM 110 N LEU A 15 -5.450 -11.510 0.575 1.00 0.00 N ATOM 111 CA LEU A 15 -6.389 -10.480 0.988 1.00 0.00 C ATOM 112 C LEU A 15 -5.616 -9.290 1.560 1.00 0.00 C ATOM 113 O LEU A 15 -6.005 -8.140 1.364 1.00 0.00 O ATOM 114 CB LEU A 15 -7.430 -11.058 1.948 1.00 0.00 C ATOM 115 CG LEU A 15 -8.371 -12.011 1.211 1.00 0.00 C ATOM 116 CD1 LEU A 15 -8.989 -13.026 2.174 1.00 0.00 C ATOM 117 CD2 LEU A 15 -9.435 -11.237 0.431 1.00 0.00 C ATOM 0 H LEU A 15 -5.492 -12.370 1.123 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.952 -10.111 0.130 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.930 -11.587 2.759 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.004 -10.249 2.401 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.786 -12.574 0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.654 -13.692 1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.198 -13.611 2.644 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.556 -12.500 2.942 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.091 -11.939 -0.084 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.022 -10.630 1.120 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.951 -10.589 -0.300 1.00 0.00 H new ATOM 118 N GLY A 16 -4.535 -9.608 2.257 1.00 0.00 N ATOM 119 CA GLY A 16 -3.704 -8.580 2.859 1.00 0.00 C ATOM 120 C GLY A 16 -3.030 -7.721 1.788 1.00 0.00 C ATOM 121 O GLY A 16 -2.950 -6.501 1.924 1.00 0.00 O ATOM 0 H GLY A 16 -4.216 -10.563 2.418 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.313 -7.949 3.506 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.945 -9.044 3.489 1.00 0.00 H new ATOM 122 N THR A 17 -2.564 -8.391 0.744 1.00 0.00 N ATOM 123 CA THR A 17 -1.900 -7.705 -0.351 1.00 0.00 C ATOM 124 C THR A 17 -2.902 -6.858 -1.136 1.00 0.00 C ATOM 125 O THR A 17 -2.576 -5.763 -1.589 1.00 0.00 O ATOM 126 CB THR A 17 -1.191 -8.756 -1.207 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.369 -9.462 -0.281 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.197 -8.137 -2.191 1.00 0.00 C ATOM 0 H THR A 17 -2.633 -9.403 0.634 1.00 0.00 H new ATOM 0 HA THR A 17 -1.150 -7.005 0.018 1.00 0.00 H new ATOM 0 HB THR A 17 -1.932 -9.336 -1.757 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.278 -8.927 -2.773 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.724 -7.458 -2.862 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.564 -7.584 -1.640 1.00 0.00 H new ATOM 129 N ALA A 18 -4.106 -7.398 -1.272 1.00 0.00 N ATOM 130 CA ALA A 18 -5.159 -6.706 -1.994 1.00 0.00 C ATOM 131 C ALA A 18 -5.565 -5.451 -1.217 1.00 0.00 C ATOM 132 O ALA A 18 -5.757 -4.387 -1.804 1.00 0.00 O ATOM 133 CB ALA A 18 -6.335 -7.657 -2.220 1.00 0.00 C ATOM 0 H ALA A 18 -4.374 -8.307 -0.894 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.805 -6.387 -2.974 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.125 -7.137 -2.762 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.001 -8.516 -2.802 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.718 -7.997 -1.258 1.00 0.00 H new ATOM 134 N LEU A 19 -5.685 -5.617 0.091 1.00 0.00 N ATOM 135 CA LEU A 19 -6.064 -4.513 0.955 1.00 0.00 C ATOM 136 C LEU A 19 -4.989 -3.427 0.890 1.00 0.00 C ATOM 137 O LEU A 19 -5.304 -2.240 0.804 1.00 0.00 O ATOM 138 CB LEU A 19 -6.345 -5.014 2.374 1.00 0.00 C ATOM 139 CG LEU A 19 -6.871 -3.874 3.248 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.356 -3.618 2.982 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.593 -4.147 4.728 1.00 0.00 C ATOM 0 H LEU A 19 -5.526 -6.501 0.574 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.995 -4.063 0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.075 -5.823 2.343 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.433 -5.423 2.809 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.335 -2.963 2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.704 -2.803 3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.497 -3.349 1.935 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.926 -4.520 3.205 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.976 -3.322 5.328 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.086 -5.072 5.026 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.518 -4.241 4.885 1.00 0.00 H new ATOM 142 N MET A 20 -3.741 -3.871 0.932 1.00 0.00 N ATOM 143 CA MET A 20 -2.617 -2.952 0.878 1.00 0.00 C ATOM 144 C MET A 20 -2.565 -2.228 -0.469 1.00 0.00 C ATOM 145 O MET A 20 -2.223 -1.048 -0.531 1.00 0.00 O ATOM 146 CB MET A 20 -1.314 -3.724 1.093 1.00 0.00 C ATOM 147 CG MET A 20 -0.112 -2.778 1.112 1.00 0.00 C ATOM 148 SD MET A 20 0.648 -2.722 -0.500 1.00 0.00 S ATOM 149 CE MET A 20 1.656 -4.194 -0.419 1.00 0.00 C ATOM 0 H MET A 20 -3.484 -4.855 1.003 1.00 0.00 H new ATOM 0 HA MET A 20 -2.743 -2.208 1.665 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.364 -4.273 2.033 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.189 -4.461 0.300 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.431 -1.778 1.408 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.613 -3.114 1.853 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.705 -3.912 -0.330 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.365 -4.787 0.448 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.514 -4.783 -1.325 1.00 0.00 H new ATOM 150 N GLY A 21 -2.909 -2.966 -1.515 1.00 0.00 N ATOM 151 CA GLY A 21 -2.905 -2.409 -2.857 1.00 0.00 C ATOM 152 C GLY A 21 -3.949 -1.299 -2.993 1.00 0.00 C ATOM 153 O GLY A 21 -3.636 -0.199 -3.445 1.00 0.00 O ATOM 0 H GLY A 21 -3.192 -3.944 -1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.916 -2.013 -3.087 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.110 -3.197 -3.582 1.00 0.00 H new ATOM 154 N LEU A 22 -5.169 -1.626 -2.592 1.00 0.00 N ATOM 155 CA LEU A 22 -6.261 -0.670 -2.664 1.00 0.00 C ATOM 156 C LEU A 22 -5.960 0.513 -1.741 1.00 0.00 C ATOM 157 O LEU A 22 -6.297 1.653 -2.055 1.00 0.00 O ATOM 158 CB LEU A 22 -7.595 -1.357 -2.367 1.00 0.00 C ATOM 159 CG LEU A 22 -8.262 -1.816 -3.664 1.00 0.00 C ATOM 160 CD1 LEU A 22 -7.449 -2.923 -4.338 1.00 0.00 C ATOM 161 CD2 LEU A 22 -9.712 -2.240 -3.416 1.00 0.00 C ATOM 0 H LEU A 22 -5.425 -2.539 -2.216 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.352 -0.271 -3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.432 -2.213 -1.712 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.254 -0.670 -1.836 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.287 -0.971 -4.352 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.946 -3.231 -5.258 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.451 -2.551 -4.571 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.370 -3.777 -3.665 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.163 -2.562 -4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.733 -3.064 -2.702 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.274 -1.397 -3.014 1.00 0.00 H new ATOM 162 N GLY A 23 -5.328 0.200 -0.619 1.00 0.00 N ATOM 163 CA GLY A 23 -4.978 1.222 0.353 1.00 0.00 C ATOM 164 C GLY A 23 -3.930 2.181 -0.214 1.00 0.00 C ATOM 165 O GLY A 23 -3.976 3.382 0.049 1.00 0.00 O ATOM 0 H GLY A 23 -5.049 -0.747 -0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.870 1.780 0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.594 0.752 1.258 1.00 0.00 H new ATOM 166 N THR A 24 -3.011 1.617 -0.985 1.00 0.00 N ATOM 167 CA THR A 24 -1.955 2.407 -1.592 1.00 0.00 C ATOM 168 C THR A 24 -2.525 3.306 -2.690 1.00 0.00 C ATOM 169 O THR A 24 -2.120 4.459 -2.828 1.00 0.00 O ATOM 170 CB THR A 24 -0.875 1.447 -2.092 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.382 0.829 -0.906 1.00 0.00 O ATOM 172 CG2 THR A 24 0.341 2.181 -2.662 1.00 0.00 C ATOM 0 H THR A 24 -2.977 0.621 -1.203 1.00 0.00 H new ATOM 0 HA THR A 24 -1.500 3.082 -0.867 1.00 0.00 H new ATOM 0 HB THR A 24 -1.296 0.793 -2.855 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.728 -0.086 -0.846 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.078 1.454 -3.003 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.030 2.803 -3.501 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.782 2.809 -1.888 1.00 0.00 H new ATOM 173 N LEU A 25 -3.458 2.744 -3.445 1.00 0.00 N ATOM 174 CA LEU A 25 -4.089 3.481 -4.528 1.00 0.00 C ATOM 175 C LEU A 25 -4.916 4.628 -3.943 1.00 0.00 C ATOM 176 O LEU A 25 -4.883 5.745 -4.458 1.00 0.00 O ATOM 177 CB LEU A 25 -4.895 2.535 -5.420 1.00 0.00 C ATOM 178 CG LEU A 25 -3.959 1.628 -6.222 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.648 0.309 -6.579 1.00 0.00 C ATOM 180 CD2 LEU A 25 -3.425 2.350 -7.461 1.00 0.00 C ATOM 0 H LEU A 25 -3.792 1.787 -3.328 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.335 3.928 -5.176 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.562 1.929 -4.808 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.522 3.112 -6.099 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.100 1.384 -5.597 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.962 -0.317 -7.149 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.938 -0.209 -5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.536 0.513 -7.178 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.762 1.684 -8.013 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.259 2.643 -8.099 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.873 3.238 -7.155 1.00 0.00 H new ATOM 181 N TYR A 26 -5.637 4.313 -2.877 1.00 0.00 N ATOM 182 CA TYR A 26 -6.471 5.304 -2.220 1.00 0.00 C ATOM 183 C TYR A 26 -5.623 6.445 -1.654 1.00 0.00 C ATOM 184 O TYR A 26 -5.992 7.613 -1.767 1.00 0.00 O ATOM 185 CB TYR A 26 -7.159 4.575 -1.064 1.00 0.00 C ATOM 186 CG TYR A 26 -8.139 5.445 -0.274 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.277 6.028 -0.934 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.933 5.669 1.052 1.00 0.00 C ATOM 189 CE1 TYR A 26 -10.149 6.802 -0.232 1.00 0.00 C ATOM 190 CE2 TYR A 26 -8.855 6.488 1.795 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.933 7.039 1.171 1.00 0.00 C ATOM 192 OH TYR A 26 -10.801 7.813 1.873 1.00 0.00 O ATOM 0 H TYR A 26 -5.661 3.386 -2.452 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.182 5.736 -2.924 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.693 3.711 -1.460 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.397 4.194 -0.384 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.439 5.851 -1.987 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.078 5.233 1.547 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.003 7.238 -0.728 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.692 6.666 2.848 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.508 7.869 2.806 1.00 0.00 H new ATOM 193 N PHE A 27 -4.503 6.068 -1.056 1.00 0.00 N ATOM 194 CA PHE A 27 -3.600 7.045 -0.472 1.00 0.00 C ATOM 195 C PHE A 27 -2.901 7.864 -1.559 1.00 0.00 C ATOM 196 O PHE A 27 -2.581 9.032 -1.352 1.00 0.00 O ATOM 197 CB PHE A 27 -2.548 6.265 0.318 1.00 0.00 C ATOM 198 CG PHE A 27 -1.465 7.144 0.949 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.720 7.805 2.110 1.00 0.00 C ATOM 200 CD2 PHE A 27 -0.197 7.267 0.323 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.715 8.622 2.695 1.00 0.00 C ATOM 202 CE2 PHE A 27 0.764 8.050 0.886 1.00 0.00 C ATOM 203 CZ PHE A 27 0.499 8.740 2.097 1.00 0.00 C ATOM 0 H PHE A 27 -4.200 5.099 -0.963 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.157 7.734 0.163 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -3.046 5.698 1.105 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.074 5.541 -0.345 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.684 7.709 2.586 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.005 6.741 -0.598 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.917 9.149 3.616 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.729 8.146 0.410 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.263 9.359 2.544 1.00 0.00 H new ATOM 204 N LEU A 28 -2.684 7.216 -2.695 1.00 0.00 N ATOM 205 CA LEU A 28 -2.030 7.870 -3.816 1.00 0.00 C ATOM 206 C LEU A 28 -2.959 8.941 -4.391 1.00 0.00 C ATOM 207 O LEU A 28 -2.511 10.030 -4.746 1.00 0.00 O ATOM 208 CB LEU A 28 -1.573 6.836 -4.846 1.00 0.00 C ATOM 209 CG LEU A 28 -0.943 7.528 -6.058 1.00 0.00 C ATOM 210 CD1 LEU A 28 0.353 8.242 -5.669 1.00 0.00 C ATOM 211 CD2 LEU A 28 -0.732 6.538 -7.205 1.00 0.00 C ATOM 0 H LEU A 28 -2.949 6.246 -2.863 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.125 8.379 -3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.852 6.156 -4.392 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.422 6.232 -5.165 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.635 8.291 -6.415 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.780 8.725 -6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.140 8.994 -4.909 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.063 7.516 -5.273 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.283 7.055 -8.054 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.070 5.737 -6.877 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.692 6.116 -7.503 1.00 0.00 H new ATOM 212 N VAL A 29 -4.234 8.594 -4.464 1.00 0.00 N ATOM 213 CA VAL A 29 -5.230 9.511 -4.991 1.00 0.00 C ATOM 214 C VAL A 29 -5.345 10.721 -4.061 1.00 0.00 C ATOM 215 O VAL A 29 -5.465 11.854 -4.523 1.00 0.00 O ATOM 216 CB VAL A 29 -6.562 8.782 -5.188 1.00 0.00 C ATOM 217 CG1 VAL A 29 -7.713 9.776 -5.340 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.494 7.832 -6.386 1.00 0.00 C ATOM 0 H VAL A 29 -4.601 7.690 -4.167 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.928 9.880 -5.971 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.753 8.184 -4.297 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.647 9.232 -5.479 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.782 10.393 -4.444 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.532 10.413 -6.206 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.452 7.327 -6.504 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.269 8.400 -7.289 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.712 7.092 -6.219 1.00 0.00 H new ATOM 219 N LYS A 30 -5.303 10.439 -2.767 1.00 0.00 N ATOM 220 CA LYS A 30 -5.400 11.489 -1.769 1.00 0.00 C ATOM 221 C LYS A 30 -4.158 12.378 -1.849 1.00 0.00 C ATOM 222 O LYS A 30 -4.254 13.598 -1.716 1.00 0.00 O ATOM 223 CB LYS A 30 -5.637 10.889 -0.381 1.00 0.00 C ATOM 224 CG LYS A 30 -7.069 10.373 -0.244 1.00 0.00 C ATOM 225 CD LYS A 30 -7.262 9.633 1.082 1.00 0.00 C ATOM 226 CE LYS A 30 -7.546 10.614 2.221 1.00 0.00 C ATOM 227 NZ LYS A 30 -8.983 10.974 2.247 1.00 0.00 N ATOM 0 H LYS A 30 -5.203 9.498 -2.387 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.262 12.125 -1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.935 10.073 -0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.444 11.642 0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.767 11.208 -0.303 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.299 9.705 -1.074 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.087 8.927 0.992 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.369 9.052 1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.259 10.168 3.173 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.942 11.512 2.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.160 11.640 3.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.246 11.418 1.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.553 10.116 2.389 1.00 0.00 H new ATOM 228 N GLY A 31 -3.020 11.735 -2.067 1.00 0.00 N ATOM 229 CA GLY A 31 -1.762 12.453 -2.167 1.00 0.00 C ATOM 230 C GLY A 31 -1.727 13.328 -3.422 1.00 0.00 C ATOM 231 O GLY A 31 -1.176 14.427 -3.401 1.00 0.00 O ATOM 0 H GLY A 31 -2.944 10.724 -2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.623 13.074 -1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.935 11.743 -2.191 1.00 0.00 H new ATOM 232 N MET A 32 -2.323 12.806 -4.484 1.00 0.00 N ATOM 233 CA MET A 32 -2.367 13.526 -5.745 1.00 0.00 C ATOM 234 C MET A 32 -3.324 14.717 -5.664 1.00 0.00 C ATOM 235 O MET A 32 -3.024 15.795 -6.177 1.00 0.00 O ATOM 236 CB MET A 32 -2.824 12.581 -6.858 1.00 0.00 C ATOM 237 CG MET A 32 -2.797 13.280 -8.218 1.00 0.00 C ATOM 238 SD MET A 32 -3.073 12.090 -9.520 1.00 0.00 S ATOM 239 CE MET A 32 -4.848 11.935 -9.428 1.00 0.00 C ATOM 0 H MET A 32 -2.779 11.894 -4.497 1.00 0.00 H new ATOM 0 HA MET A 32 -1.367 13.901 -5.962 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.177 11.704 -6.883 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.833 12.227 -6.647 1.00 0.00 H new ATOM 0 HG2 MET A 32 -3.563 14.055 -8.253 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.837 13.774 -8.363 1.00 0.00 H new ATOM 0 HE1 MET A 32 -5.196 11.265 -10.214 1.00 0.00 H new ATOM 0 HE2 MET A 32 -5.128 11.530 -8.455 1.00 0.00 H new ATOM 0 HE3 MET A 32 -5.306 12.915 -9.558 1.00 0.00 H new ATOM 312 N ALA A 44 5.629 11.105 0.100 1.00 0.00 N ATOM 313 CA ALA A 44 5.654 10.054 -0.902 1.00 0.00 C ATOM 314 C ALA A 44 5.821 8.699 -0.208 1.00 0.00 C ATOM 315 O ALA A 44 5.212 7.711 -0.614 1.00 0.00 O ATOM 316 CB ALA A 44 6.771 10.334 -1.908 1.00 0.00 C ATOM 0 HA ALA A 44 4.715 10.029 -1.456 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.790 9.545 -2.660 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.592 11.293 -2.393 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.729 10.363 -1.389 1.00 0.00 H new ATOM 317 N ILE A 45 6.650 8.699 0.826 1.00 0.00 N ATOM 318 CA ILE A 45 6.904 7.482 1.580 1.00 0.00 C ATOM 319 C ILE A 45 5.597 6.993 2.204 1.00 0.00 C ATOM 320 O ILE A 45 5.257 5.816 2.098 1.00 0.00 O ATOM 321 CB ILE A 45 8.025 7.707 2.596 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.386 7.784 1.902 1.00 0.00 C ATOM 323 CG2 ILE A 45 7.997 6.636 3.688 1.00 0.00 C ATOM 324 CD1 ILE A 45 9.955 6.386 1.652 1.00 0.00 C ATOM 0 H ILE A 45 7.154 9.521 1.159 1.00 0.00 H new ATOM 0 HA ILE A 45 7.258 6.690 0.920 1.00 0.00 H new ATOM 0 HB ILE A 45 7.858 8.668 3.083 1.00 0.00 H new ATOM 0 HG12 ILE A 45 9.286 8.314 0.955 1.00 0.00 H new ATOM 0 HG13 ILE A 45 10.079 8.358 2.517 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.804 6.819 4.398 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.040 6.673 4.209 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.127 5.652 3.236 1.00 0.00 H new ATOM 0 HD11 ILE A 45 10.923 6.470 1.158 1.00 0.00 H new ATOM 0 HD12 ILE A 45 10.077 5.867 2.603 1.00 0.00 H new ATOM 0 HD13 ILE A 45 9.271 5.823 1.017 1.00 0.00 H new ATOM 325 N THR A 46 4.900 7.920 2.845 1.00 0.00 N ATOM 326 CA THR A 46 3.637 7.597 3.487 1.00 0.00 C ATOM 327 C THR A 46 2.594 7.195 2.444 1.00 0.00 C ATOM 328 O THR A 46 1.656 6.460 2.749 1.00 0.00 O ATOM 329 CB THR A 46 3.217 8.800 4.335 1.00 0.00 C ATOM 330 OG1 THR A 46 3.644 9.926 3.574 1.00 0.00 O ATOM 331 CG2 THR A 46 4.012 8.906 5.638 1.00 0.00 C ATOM 0 H THR A 46 5.186 8.895 2.933 1.00 0.00 H new ATOM 0 HA THR A 46 3.738 6.735 4.146 1.00 0.00 H new ATOM 0 HB THR A 46 2.154 8.728 4.565 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.410 10.750 4.050 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.674 9.776 6.201 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.857 8.006 6.233 1.00 0.00 H new ATOM 0 HG23 THR A 46 5.073 9.011 5.410 1.00 0.00 H new ATOM 332 N THR A 47 2.794 7.691 1.232 1.00 0.00 N ATOM 333 CA THR A 47 1.882 7.393 0.141 1.00 0.00 C ATOM 334 C THR A 47 2.281 6.084 -0.543 1.00 0.00 C ATOM 335 O THR A 47 1.491 5.503 -1.287 1.00 0.00 O ATOM 336 CB THR A 47 1.870 8.595 -0.807 1.00 0.00 C ATOM 337 OG1 THR A 47 1.372 9.663 -0.006 1.00 0.00 O ATOM 338 CG2 THR A 47 0.833 8.450 -1.922 1.00 0.00 C ATOM 0 H THR A 47 3.575 8.298 0.981 1.00 0.00 H new ATOM 0 HA THR A 47 0.866 7.238 0.505 1.00 0.00 H new ATOM 0 HB THR A 47 2.860 8.722 -1.246 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.332 10.483 -0.542 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.866 9.329 -2.566 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.054 7.560 -2.511 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.161 8.358 -1.485 1.00 0.00 H new ATOM 339 N LEU A 48 3.505 5.659 -0.270 1.00 0.00 N ATOM 340 CA LEU A 48 4.017 4.429 -0.849 1.00 0.00 C ATOM 341 C LEU A 48 4.076 3.346 0.231 1.00 0.00 C ATOM 342 O LEU A 48 4.638 2.275 0.010 1.00 0.00 O ATOM 343 CB LEU A 48 5.359 4.681 -1.539 1.00 0.00 C ATOM 344 CG LEU A 48 5.168 5.558 -2.779 1.00 0.00 C ATOM 345 CD1 LEU A 48 6.481 6.235 -3.178 1.00 0.00 C ATOM 346 CD2 LEU A 48 4.562 4.756 -3.930 1.00 0.00 C ATOM 0 H LEU A 48 4.158 6.145 0.345 1.00 0.00 H new ATOM 0 HA LEU A 48 3.346 4.067 -1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.046 5.166 -0.845 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.812 3.731 -1.824 1.00 0.00 H new ATOM 0 HG LEU A 48 4.460 6.349 -2.533 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.318 6.852 -4.062 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.832 6.861 -2.358 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.230 5.475 -3.400 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.437 5.403 -4.798 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.225 3.929 -4.186 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.591 4.363 -3.628 1.00 0.00 H new ATOM 347 N VAL A 49 3.488 3.665 1.375 1.00 0.00 N ATOM 348 CA VAL A 49 3.466 2.732 2.488 1.00 0.00 C ATOM 349 C VAL A 49 2.722 1.462 2.072 1.00 0.00 C ATOM 350 O VAL A 49 3.215 0.354 2.279 1.00 0.00 O ATOM 351 CB VAL A 49 2.857 3.404 3.722 1.00 0.00 C ATOM 352 CG1 VAL A 49 1.958 2.432 4.487 1.00 0.00 C ATOM 353 CG2 VAL A 49 3.947 3.976 4.630 1.00 0.00 C ATOM 0 H VAL A 49 3.024 4.555 1.555 1.00 0.00 H new ATOM 0 HA VAL A 49 4.480 2.439 2.759 1.00 0.00 H new ATOM 0 HB VAL A 49 2.238 4.234 3.381 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.538 2.934 5.359 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.150 2.096 3.837 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.544 1.572 4.811 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.487 4.447 5.498 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.605 3.172 4.960 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.527 4.717 4.080 1.00 0.00 H new ATOM 354 N PRO A 50 1.518 1.671 1.476 1.00 0.00 N ATOM 355 CA PRO A 50 0.701 0.556 1.028 1.00 0.00 C ATOM 356 C PRO A 50 1.267 -0.058 -0.254 1.00 0.00 C ATOM 357 O PRO A 50 0.997 -1.218 -0.563 1.00 0.00 O ATOM 358 CB PRO A 50 -0.691 1.137 0.844 1.00 0.00 C ATOM 359 CG PRO A 50 -0.505 2.642 0.745 1.00 0.00 C ATOM 360 CD PRO A 50 0.905 2.970 1.215 1.00 0.00 C ATOM 0 HA PRO A 50 0.683 -0.266 1.743 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.163 0.742 -0.055 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.336 0.878 1.683 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.653 2.978 -0.281 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.242 3.159 1.359 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.457 3.523 0.456 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.890 3.589 2.112 1.00 0.00 H new ATOM 361 N ALA A 51 2.042 0.748 -0.966 1.00 0.00 N ATOM 362 CA ALA A 51 2.648 0.299 -2.208 1.00 0.00 C ATOM 363 C ALA A 51 3.770 -0.691 -1.892 1.00 0.00 C ATOM 364 O ALA A 51 3.930 -1.696 -2.585 1.00 0.00 O ATOM 365 CB ALA A 51 3.144 1.510 -2.999 1.00 0.00 C ATOM 0 H ALA A 51 2.264 1.709 -0.706 1.00 0.00 H new ATOM 0 HA ALA A 51 1.917 -0.219 -2.829 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.599 1.174 -3.931 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.304 2.168 -3.222 1.00 0.00 H new ATOM 0 HB3 ALA A 51 3.883 2.052 -2.409 1.00 0.00 H new ATOM 366 N ILE A 52 4.522 -0.374 -0.848 1.00 0.00 N ATOM 367 CA ILE A 52 5.625 -1.223 -0.433 1.00 0.00 C ATOM 368 C ILE A 52 5.070 -2.479 0.241 1.00 0.00 C ATOM 369 O ILE A 52 5.608 -3.573 0.065 1.00 0.00 O ATOM 370 CB ILE A 52 6.605 -0.439 0.442 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.323 0.640 -0.371 1.00 0.00 C ATOM 372 CG2 ILE A 52 7.588 -1.380 1.143 1.00 0.00 C ATOM 373 CD1 ILE A 52 7.834 1.761 0.537 1.00 0.00 C ATOM 0 H ILE A 52 4.388 0.460 -0.277 1.00 0.00 H new ATOM 0 HA ILE A 52 6.199 -1.552 -1.299 1.00 0.00 H new ATOM 0 HB ILE A 52 6.037 0.070 1.221 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.158 0.197 -0.913 1.00 0.00 H new ATOM 0 HG13 ILE A 52 6.643 1.052 -1.116 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.273 -0.797 1.758 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.037 -2.077 1.774 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.155 -1.936 0.396 1.00 0.00 H new ATOM 0 HD11 ILE A 52 8.340 2.515 -0.066 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.993 2.218 1.059 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.533 1.349 1.265 1.00 0.00 H new ATOM 374 N ALA A 53 4.001 -2.283 0.999 1.00 0.00 N ATOM 375 CA ALA A 53 3.367 -3.386 1.700 1.00 0.00 C ATOM 376 C ALA A 53 2.807 -4.380 0.680 1.00 0.00 C ATOM 377 O ALA A 53 2.938 -5.590 0.850 1.00 0.00 O ATOM 378 CB ALA A 53 2.287 -2.844 2.637 1.00 0.00 C ATOM 0 H ALA A 53 3.558 -1.376 1.143 1.00 0.00 H new ATOM 0 HA ALA A 53 4.094 -3.917 2.314 1.00 0.00 H new ATOM 0 HB1 ALA A 53 1.812 -3.672 3.162 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.740 -2.167 3.361 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.538 -2.306 2.056 1.00 0.00 H new ATOM 379 N PHE A 54 2.195 -3.829 -0.359 1.00 0.00 N ATOM 380 CA PHE A 54 1.615 -4.652 -1.407 1.00 0.00 C ATOM 381 C PHE A 54 2.703 -5.390 -2.190 1.00 0.00 C ATOM 382 O PHE A 54 2.543 -6.561 -2.529 1.00 0.00 O ATOM 383 CB PHE A 54 0.871 -3.708 -2.355 1.00 0.00 C ATOM 384 CG PHE A 54 0.349 -4.387 -3.624 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.812 -5.096 -3.587 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.075 -4.276 -4.838 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.296 -5.724 -4.764 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.611 -4.879 -5.965 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.601 -5.618 -5.927 1.00 0.00 C ATOM 0 HA PHE A 54 0.951 -5.398 -0.971 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.031 -3.261 -1.822 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.538 -2.894 -2.639 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.364 -5.181 -2.663 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.996 -3.713 -4.867 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.217 -6.287 -4.735 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.164 -4.796 -6.889 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.970 -6.096 -6.822 1.00 0.00 H new ATOM 390 N THR A 55 3.785 -4.672 -2.456 1.00 0.00 N ATOM 391 CA THR A 55 4.898 -5.245 -3.194 1.00 0.00 C ATOM 392 C THR A 55 5.540 -6.382 -2.396 1.00 0.00 C ATOM 393 O THR A 55 5.919 -7.406 -2.961 1.00 0.00 O ATOM 394 CB THR A 55 5.873 -4.114 -3.531 1.00 0.00 C ATOM 395 OG1 THR A 55 5.122 -3.249 -4.378 1.00 0.00 O ATOM 396 CG2 THR A 55 7.033 -4.584 -4.410 1.00 0.00 C ATOM 0 H THR A 55 3.914 -3.700 -2.174 1.00 0.00 H new ATOM 0 HA THR A 55 4.563 -5.695 -4.128 1.00 0.00 H new ATOM 0 HB THR A 55 6.267 -3.687 -2.609 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.749 -2.515 -3.847 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.695 -3.743 -4.619 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.590 -5.364 -3.891 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.642 -4.980 -5.347 1.00 0.00 H new ATOM 397 N MET A 56 5.642 -6.163 -1.092 1.00 0.00 N ATOM 398 CA MET A 56 6.229 -7.156 -0.211 1.00 0.00 C ATOM 399 C MET A 56 5.360 -8.413 -0.142 1.00 0.00 C ATOM 400 O MET A 56 5.872 -9.530 -0.203 1.00 0.00 O ATOM 401 CB MET A 56 6.383 -6.566 1.193 1.00 0.00 C ATOM 402 CG MET A 56 7.107 -7.542 2.122 1.00 0.00 C ATOM 403 SD MET A 56 7.397 -6.774 3.707 1.00 0.00 S ATOM 404 CE MET A 56 8.227 -8.111 4.551 1.00 0.00 C ATOM 0 H MET A 56 5.328 -5.312 -0.626 1.00 0.00 H new ATOM 0 HA MET A 56 7.205 -7.433 -0.609 1.00 0.00 H new ATOM 0 HB2 MET A 56 6.939 -5.630 1.139 1.00 0.00 H new ATOM 0 HB3 MET A 56 5.401 -6.330 1.602 1.00 0.00 H new ATOM 0 HG2 MET A 56 6.511 -8.445 2.250 1.00 0.00 H new ATOM 0 HG3 MET A 56 8.054 -7.846 1.677 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.482 -7.799 5.564 1.00 0.00 H new ATOM 0 HE2 MET A 56 7.569 -8.979 4.593 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.138 -8.372 4.012 1.00 0.00 H new ATOM 405 N TYR A 57 4.060 -8.190 -0.021 1.00 0.00 N ATOM 406 CA TYR A 57 3.115 -9.291 0.054 1.00 0.00 C ATOM 407 C TYR A 57 3.039 -10.041 -1.276 1.00 0.00 C ATOM 408 O TYR A 57 2.876 -11.260 -1.297 1.00 0.00 O ATOM 409 CB TYR A 57 1.753 -8.657 0.346 1.00 0.00 C ATOM 410 CG TYR A 57 0.597 -9.658 0.385 1.00 0.00 C ATOM 411 CD1 TYR A 57 0.318 -10.391 1.594 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.168 -9.858 -0.721 1.00 0.00 C ATOM 413 CE1 TYR A 57 -0.710 -11.280 1.628 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.256 -10.802 -0.686 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.519 -11.492 0.456 1.00 0.00 C ATOM 416 OH TYR A 57 -2.546 -12.382 0.490 1.00 0.00 O ATOM 0 H TYR A 57 3.638 -7.262 0.027 1.00 0.00 H new ATOM 0 HA TYR A 57 3.418 -10.005 0.820 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.803 -8.138 1.303 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.543 -7.905 -0.414 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.926 -10.234 2.473 1.00 0.00 H new ATOM 0 HD2 TYR A 57 0.040 -9.308 -1.627 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -0.920 -11.828 2.535 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.862 -10.961 -1.566 1.00 0.00 H new ATOM 417 N LEU A 58 3.164 -9.282 -2.354 1.00 0.00 N ATOM 418 CA LEU A 58 3.113 -9.860 -3.687 1.00 0.00 C ATOM 419 C LEU A 58 4.326 -10.770 -3.891 1.00 0.00 C ATOM 420 O LEU A 58 4.195 -11.880 -4.406 1.00 0.00 O ATOM 421 CB LEU A 58 2.986 -8.762 -4.743 1.00 0.00 C ATOM 422 CG LEU A 58 2.828 -9.374 -6.137 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.691 -8.699 -6.907 1.00 0.00 C ATOM 424 CD2 LEU A 58 4.149 -9.330 -6.908 1.00 0.00 C ATOM 0 H LEU A 58 3.301 -8.271 -2.332 1.00 0.00 H new ATOM 0 HA LEU A 58 2.225 -10.482 -3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.127 -8.130 -4.517 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.868 -8.122 -4.718 1.00 0.00 H new ATOM 0 HG LEU A 58 2.558 -10.424 -6.021 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.600 -9.153 -7.894 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.756 -8.827 -6.362 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.906 -7.636 -7.015 1.00 0.00 H new ATOM 0 HD21 LEU A 58 4.009 -9.771 -7.895 1.00 0.00 H new ATOM 0 HD22 LEU A 58 4.473 -8.295 -7.016 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.907 -9.893 -6.363 1.00 0.00 H new ATOM 425 N SER A 59 5.479 -10.269 -3.474 1.00 0.00 N ATOM 426 CA SER A 59 6.714 -11.022 -3.605 1.00 0.00 C ATOM 427 C SER A 59 6.665 -12.265 -2.714 1.00 0.00 C ATOM 428 O SER A 59 7.209 -13.309 -3.069 1.00 0.00 O ATOM 429 CB SER A 59 7.926 -10.160 -3.246 1.00 0.00 C ATOM 430 OG SER A 59 7.884 -9.716 -1.892 1.00 0.00 O ATOM 0 H SER A 59 5.584 -9.350 -3.045 1.00 0.00 H new ATOM 0 HA SER A 59 6.817 -11.331 -4.645 1.00 0.00 H new ATOM 0 HB2 SER A 59 8.839 -10.732 -3.412 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.966 -9.296 -3.910 1.00 0.00 H new ATOM 0 HG SER A 59 6.962 -9.760 -1.562 1.00 0.00 H new ATOM 431 N MET A 60 6.007 -12.111 -1.573 1.00 0.00 N ATOM 432 CA MET A 60 5.879 -13.209 -0.629 1.00 0.00 C ATOM 433 C MET A 60 4.989 -14.317 -1.194 1.00 0.00 C ATOM 434 O MET A 60 5.316 -15.497 -1.082 1.00 0.00 O ATOM 435 CB MET A 60 5.280 -12.688 0.678 1.00 0.00 C ATOM 436 CG MET A 60 5.502 -13.686 1.818 1.00 0.00 C ATOM 437 SD MET A 60 4.180 -14.885 1.846 1.00 0.00 S ATOM 438 CE MET A 60 4.729 -15.920 3.193 1.00 0.00 C ATOM 0 H MET A 60 5.557 -11.243 -1.282 1.00 0.00 H new ATOM 0 HA MET A 60 6.870 -13.625 -0.445 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.734 -11.731 0.934 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.212 -12.510 0.548 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.459 -14.191 1.689 1.00 0.00 H new ATOM 0 HG3 MET A 60 5.546 -13.158 2.771 1.00 0.00 H new ATOM 0 HE1 MET A 60 4.013 -16.727 3.347 1.00 0.00 H new ATOM 0 HE2 MET A 60 5.705 -16.342 2.953 1.00 0.00 H new ATOM 0 HE3 MET A 60 4.805 -15.324 4.102 1.00 0.00 H new