USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 MET CE :methyl -111:sc= -21.8! (180deg=-30.1!) USER MOD Set 1.2: A 24 THR OG1 : rot 61:sc= -17.8! USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0039) USER MOD Single : A 32 MET CE :methyl -128:sc= 0 (180deg=-0.0126) USER MOD Single : A 46 THR OG1 : rot 180:sc= -1.38! USER MOD Single : A 47 THR OG1 : rot -20:sc= -6.99! USER MOD Single : A 55 THR OG1 : rot 95:sc= 1.25 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N GLU A 9 -3.664 -19.272 5.006 1.00 0.00 N ATOM 53 CA GLU A 9 -2.796 -18.114 5.134 1.00 0.00 C ATOM 54 C GLU A 9 -2.438 -17.565 3.752 1.00 0.00 C ATOM 55 O GLU A 9 -2.000 -16.422 3.628 1.00 0.00 O ATOM 56 CB GLU A 9 -1.537 -18.457 5.931 1.00 0.00 C ATOM 57 CG GLU A 9 -0.609 -19.369 5.126 1.00 0.00 C ATOM 58 CD GLU A 9 0.372 -18.549 4.286 1.00 0.00 C ATOM 59 OE1 GLU A 9 1.104 -17.710 4.831 1.00 0.00 O ATOM 60 OE2 GLU A 9 0.436 -18.725 3.060 1.00 0.00 O ATOM 0 HA GLU A 9 -3.333 -17.341 5.683 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.010 -17.541 6.198 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.815 -18.948 6.864 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.057 -20.021 5.803 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.201 -20.013 4.475 1.00 0.00 H new ATOM 61 N TRP A 10 -2.639 -18.404 2.746 1.00 0.00 N ATOM 62 CA TRP A 10 -2.342 -18.016 1.377 1.00 0.00 C ATOM 63 C TRP A 10 -3.396 -16.999 0.935 1.00 0.00 C ATOM 64 O TRP A 10 -3.069 -15.996 0.305 1.00 0.00 O ATOM 65 CB TRP A 10 -2.273 -19.242 0.464 1.00 0.00 C ATOM 66 CG TRP A 10 -2.157 -18.902 -1.023 1.00 0.00 C ATOM 67 CD1 TRP A 10 -1.229 -18.149 -1.627 1.00 0.00 C ATOM 68 CD2 TRP A 10 -3.005 -19.315 -2.086 1.00 0.00 C ATOM 69 NE1 TRP A 10 -1.449 -18.068 -2.987 1.00 0.00 N ATOM 70 CE2 TRP A 10 -2.585 -18.817 -3.269 1.00 0.00 C ATOM 71 CE3 TRP A 10 -4.154 -20.132 -2.024 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -3.217 -19.046 -4.498 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -4.784 -20.362 -3.253 1.00 0.00 C ATOM 74 CH2 TRP A 10 -4.352 -19.847 -4.470 1.00 0.00 C ATOM 0 H TRP A 10 -3.004 -19.351 2.851 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.359 -17.549 1.312 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.418 -19.852 0.755 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.165 -19.849 0.619 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.411 -17.666 -1.114 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.882 -17.553 -3.661 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.520 -20.549 -1.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.842 -18.623 -5.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.668 -20.983 -3.256 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.891 -20.066 -5.380 1.00 0.00 H new ATOM 75 N ILE A 11 -4.640 -17.296 1.282 1.00 0.00 N ATOM 76 CA ILE A 11 -5.744 -16.420 0.929 1.00 0.00 C ATOM 77 C ILE A 11 -5.716 -15.183 1.829 1.00 0.00 C ATOM 78 O ILE A 11 -6.104 -14.095 1.408 1.00 0.00 O ATOM 79 CB ILE A 11 -7.070 -17.182 0.974 1.00 0.00 C ATOM 80 CG1 ILE A 11 -7.049 -18.373 0.013 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.250 -16.247 0.705 1.00 0.00 C ATOM 82 CD1 ILE A 11 -6.840 -17.911 -1.430 1.00 0.00 C ATOM 0 H ILE A 11 -4.907 -18.131 1.804 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.638 -16.071 -0.098 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.201 -17.582 1.980 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.252 -19.060 0.297 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.987 -18.923 0.090 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.180 -16.814 0.743 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.273 -15.463 1.462 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.140 -15.797 -0.281 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.829 -18.777 -2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.652 -17.243 -1.719 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.890 -17.382 -1.509 1.00 0.00 H new ATOM 83 N TRP A 12 -5.255 -15.392 3.054 1.00 0.00 N ATOM 84 CA TRP A 12 -5.172 -14.307 4.017 1.00 0.00 C ATOM 85 C TRP A 12 -4.081 -13.342 3.550 1.00 0.00 C ATOM 86 O TRP A 12 -4.208 -12.130 3.714 1.00 0.00 O ATOM 87 CB TRP A 12 -4.928 -14.845 5.428 1.00 0.00 C ATOM 88 CG TRP A 12 -5.144 -13.811 6.535 1.00 0.00 C ATOM 89 CD1 TRP A 12 -4.217 -13.178 7.265 1.00 0.00 C ATOM 90 CD2 TRP A 12 -6.375 -13.298 7.029 1.00 0.00 C ATOM 91 NE1 TRP A 12 -4.792 -12.311 8.172 1.00 0.00 N ATOM 92 CE2 TRP A 12 -6.170 -12.396 8.014 1.00 0.00 C ATOM 93 CE3 TRP A 12 -7.685 -13.621 6.618 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -7.187 -11.718 8.695 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -8.702 -12.942 7.301 1.00 0.00 C ATOM 96 CH2 TRP A 12 -8.491 -12.014 8.314 1.00 0.00 C ATOM 0 H TRP A 12 -4.935 -16.296 3.401 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.117 -13.766 4.070 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.591 -15.692 5.602 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.907 -15.221 5.491 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -3.153 -13.327 7.158 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.296 -11.717 8.837 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.888 -14.338 5.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.971 -11.003 9.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.723 -13.155 7.020 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.327 -11.530 8.798 1.00 0.00 H new ATOM 97 N LEU A 13 -3.035 -13.916 2.975 1.00 0.00 N ATOM 98 CA LEU A 13 -1.921 -13.120 2.482 1.00 0.00 C ATOM 99 C LEU A 13 -2.368 -12.340 1.244 1.00 0.00 C ATOM 100 O LEU A 13 -2.024 -11.171 1.086 1.00 0.00 O ATOM 101 CB LEU A 13 -0.696 -14.004 2.244 1.00 0.00 C ATOM 102 CG LEU A 13 0.445 -13.184 1.639 1.00 0.00 C ATOM 103 CD1 LEU A 13 0.945 -12.129 2.627 1.00 0.00 C ATOM 104 CD2 LEU A 13 1.574 -14.093 1.151 1.00 0.00 C ATOM 0 H LEU A 13 -2.934 -14.922 2.839 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.615 -12.387 3.228 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.373 -14.449 3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.956 -14.825 1.576 1.00 0.00 H new ATOM 0 HG LEU A 13 0.060 -12.653 0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.756 -11.560 2.172 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.128 -11.455 2.884 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.308 -12.619 3.530 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.372 -13.485 0.725 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.965 -14.670 1.989 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.191 -14.773 0.390 1.00 0.00 H new ATOM 105 N ALA A 14 -3.127 -13.021 0.397 1.00 0.00 N ATOM 106 CA ALA A 14 -3.622 -12.408 -0.823 1.00 0.00 C ATOM 107 C ALA A 14 -4.602 -11.288 -0.463 1.00 0.00 C ATOM 108 O ALA A 14 -4.647 -10.258 -1.135 1.00 0.00 O ATOM 109 CB ALA A 14 -4.261 -13.477 -1.711 1.00 0.00 C ATOM 0 H ALA A 14 -3.411 -13.991 0.532 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.803 -11.963 -1.388 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.632 -13.016 -2.626 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.518 -14.234 -1.962 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.089 -13.945 -1.179 1.00 0.00 H new ATOM 110 N LEU A 15 -5.362 -11.528 0.596 1.00 0.00 N ATOM 111 CA LEU A 15 -6.337 -10.553 1.053 1.00 0.00 C ATOM 112 C LEU A 15 -5.607 -9.327 1.603 1.00 0.00 C ATOM 113 O LEU A 15 -5.985 -8.192 1.312 1.00 0.00 O ATOM 114 CB LEU A 15 -7.305 -11.192 2.049 1.00 0.00 C ATOM 115 CG LEU A 15 -8.270 -10.142 2.606 1.00 0.00 C ATOM 116 CD1 LEU A 15 -9.202 -9.617 1.512 1.00 0.00 C ATOM 117 CD2 LEU A 15 -9.046 -10.692 3.806 1.00 0.00 C ATOM 0 H LEU A 15 -5.322 -12.383 1.150 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.952 -10.210 0.221 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.867 -11.988 1.560 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.747 -11.651 2.865 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.684 -9.295 2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.877 -8.873 1.935 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.611 -9.161 0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.784 -10.443 1.102 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.724 -9.926 4.183 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.620 -11.566 3.498 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.347 -10.976 4.592 1.00 0.00 H new ATOM 118 N GLY A 16 -4.575 -9.596 2.389 1.00 0.00 N ATOM 119 CA GLY A 16 -3.789 -8.528 2.984 1.00 0.00 C ATOM 120 C GLY A 16 -3.064 -7.718 1.909 1.00 0.00 C ATOM 121 O GLY A 16 -2.910 -6.504 2.040 1.00 0.00 O ATOM 0 H GLY A 16 -4.265 -10.538 2.628 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.439 -7.872 3.562 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.063 -8.950 3.679 1.00 0.00 H new ATOM 122 N THR A 17 -2.638 -8.419 0.868 1.00 0.00 N ATOM 123 CA THR A 17 -1.934 -7.779 -0.228 1.00 0.00 C ATOM 124 C THR A 17 -2.891 -6.900 -1.037 1.00 0.00 C ATOM 125 O THR A 17 -2.529 -5.801 -1.452 1.00 0.00 O ATOM 126 CB THR A 17 -1.263 -8.874 -1.062 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.363 -9.501 -0.152 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.354 -8.303 -2.153 1.00 0.00 C ATOM 0 H THR A 17 -2.768 -9.425 0.761 1.00 0.00 H new ATOM 0 HA THR A 17 -1.158 -7.107 0.139 1.00 0.00 H new ATOM 0 HB THR A 17 -2.027 -9.503 -1.519 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.097 -9.120 -2.715 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.942 -7.680 -2.827 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.431 -7.701 -1.695 1.00 0.00 H new ATOM 129 N ALA A 18 -4.093 -7.420 -1.237 1.00 0.00 N ATOM 130 CA ALA A 18 -5.105 -6.695 -1.987 1.00 0.00 C ATOM 131 C ALA A 18 -5.525 -5.452 -1.202 1.00 0.00 C ATOM 132 O ALA A 18 -5.708 -4.381 -1.779 1.00 0.00 O ATOM 133 CB ALA A 18 -6.285 -7.625 -2.282 1.00 0.00 C ATOM 0 H ALA A 18 -4.389 -8.334 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.706 -6.360 -2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.044 -7.082 -2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.939 -8.477 -2.868 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.712 -7.979 -1.344 1.00 0.00 H new ATOM 134 N LEU A 19 -5.666 -5.635 0.103 1.00 0.00 N ATOM 135 CA LEU A 19 -6.062 -4.542 0.975 1.00 0.00 C ATOM 136 C LEU A 19 -4.992 -3.447 0.930 1.00 0.00 C ATOM 137 O LEU A 19 -5.313 -2.264 0.825 1.00 0.00 O ATOM 138 CB LEU A 19 -6.354 -5.058 2.384 1.00 0.00 C ATOM 139 CG LEU A 19 -6.870 -3.925 3.274 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.114 -4.362 4.050 1.00 0.00 C ATOM 141 CD2 LEU A 19 -5.768 -3.408 4.199 1.00 0.00 C ATOM 0 H LEU A 19 -5.513 -6.525 0.578 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.993 -4.095 0.626 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.093 -5.858 2.339 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.449 -5.484 2.816 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.166 -3.094 2.633 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.461 -3.539 4.675 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.900 -4.642 3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.868 -5.217 4.680 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.162 -2.604 4.820 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.417 -4.220 4.836 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.938 -3.031 3.601 1.00 0.00 H new ATOM 142 N MET A 20 -3.743 -3.882 1.010 1.00 0.00 N ATOM 143 CA MET A 20 -2.625 -2.955 0.981 1.00 0.00 C ATOM 144 C MET A 20 -2.562 -2.215 -0.357 1.00 0.00 C ATOM 145 O MET A 20 -2.242 -1.028 -0.399 1.00 0.00 O ATOM 146 CB MET A 20 -1.320 -3.721 1.202 1.00 0.00 C ATOM 147 CG MET A 20 -0.127 -2.766 1.269 1.00 0.00 C ATOM 148 SD MET A 20 0.650 -2.646 -0.333 1.00 0.00 S ATOM 149 CE MET A 20 1.976 -1.513 0.049 1.00 0.00 C ATOM 0 H MET A 20 -3.481 -4.864 1.095 1.00 0.00 H new ATOM 0 HA MET A 20 -2.765 -2.222 1.775 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.383 -4.295 2.127 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.173 -4.436 0.393 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.458 -1.780 1.597 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.593 -3.122 2.006 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.792 -0.558 -0.443 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.026 -1.362 1.127 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.921 -1.927 -0.304 1.00 0.00 H new ATOM 150 N GLY A 21 -2.872 -2.946 -1.416 1.00 0.00 N ATOM 151 CA GLY A 21 -2.856 -2.375 -2.753 1.00 0.00 C ATOM 152 C GLY A 21 -3.926 -1.292 -2.901 1.00 0.00 C ATOM 153 O GLY A 21 -3.653 -0.208 -3.414 1.00 0.00 O ATOM 0 H GLY A 21 -3.136 -3.930 -1.376 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.873 -1.951 -2.959 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.025 -3.161 -3.490 1.00 0.00 H new ATOM 154 N LEU A 22 -5.124 -1.624 -2.438 1.00 0.00 N ATOM 155 CA LEU A 22 -6.239 -0.693 -2.512 1.00 0.00 C ATOM 156 C LEU A 22 -5.939 0.524 -1.635 1.00 0.00 C ATOM 157 O LEU A 22 -6.276 1.650 -1.995 1.00 0.00 O ATOM 158 CB LEU A 22 -7.549 -1.398 -2.159 1.00 0.00 C ATOM 159 CG LEU A 22 -7.925 -2.407 -3.247 1.00 0.00 C ATOM 160 CD1 LEU A 22 -8.786 -3.535 -2.675 1.00 0.00 C ATOM 161 CD2 LEU A 22 -8.602 -1.711 -4.430 1.00 0.00 C ATOM 0 H LEU A 22 -5.346 -2.523 -2.011 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.365 -0.329 -3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.448 -1.908 -1.201 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.346 -0.663 -2.046 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.008 -2.862 -3.623 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.039 -4.238 -3.469 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.232 -4.055 -1.893 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.701 -3.117 -2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.859 -2.450 -5.189 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.509 -1.212 -4.088 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.921 -0.974 -4.857 1.00 0.00 H new ATOM 162 N GLY A 23 -5.310 0.255 -0.500 1.00 0.00 N ATOM 163 CA GLY A 23 -4.962 1.314 0.431 1.00 0.00 C ATOM 164 C GLY A 23 -3.912 2.251 -0.171 1.00 0.00 C ATOM 165 O GLY A 23 -3.939 3.456 0.072 1.00 0.00 O ATOM 0 H GLY A 23 -5.033 -0.681 -0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.855 1.882 0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.580 0.880 1.355 1.00 0.00 H new ATOM 166 N THR A 24 -3.011 1.660 -0.943 1.00 0.00 N ATOM 167 CA THR A 24 -1.954 2.426 -1.580 1.00 0.00 C ATOM 168 C THR A 24 -2.527 3.297 -2.699 1.00 0.00 C ATOM 169 O THR A 24 -2.123 4.447 -2.867 1.00 0.00 O ATOM 170 CB THR A 24 -0.884 1.445 -2.062 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.398 0.846 -0.864 1.00 0.00 O ATOM 172 CG2 THR A 24 0.339 2.155 -2.647 1.00 0.00 C ATOM 0 H THR A 24 -2.992 0.660 -1.141 1.00 0.00 H new ATOM 0 HA THR A 24 -1.489 3.118 -0.878 1.00 0.00 H new ATOM 0 HB THR A 24 -1.312 0.780 -2.813 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.132 0.384 -0.408 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.068 1.414 -2.974 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.034 2.764 -3.498 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.787 2.794 -1.886 1.00 0.00 H new ATOM 173 N LEU A 25 -3.463 2.717 -3.437 1.00 0.00 N ATOM 174 CA LEU A 25 -4.097 3.425 -4.536 1.00 0.00 C ATOM 175 C LEU A 25 -4.904 4.601 -3.981 1.00 0.00 C ATOM 176 O LEU A 25 -4.860 5.702 -4.526 1.00 0.00 O ATOM 177 CB LEU A 25 -4.922 2.462 -5.390 1.00 0.00 C ATOM 178 CG LEU A 25 -4.006 1.529 -6.183 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.716 0.216 -6.517 1.00 0.00 C ATOM 180 CD2 LEU A 25 -3.467 2.224 -7.435 1.00 0.00 C ATOM 0 H LEU A 25 -3.797 1.764 -3.295 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.344 3.841 -5.205 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.583 1.876 -4.752 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.557 3.026 -6.074 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.148 1.281 -5.558 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.042 -0.429 -7.081 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.009 -0.284 -5.594 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.604 0.424 -7.114 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.818 1.539 -7.981 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.299 2.522 -8.073 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.899 3.108 -7.144 1.00 0.00 H new ATOM 181 N TYR A 26 -5.623 4.325 -2.903 1.00 0.00 N ATOM 182 CA TYR A 26 -6.440 5.347 -2.267 1.00 0.00 C ATOM 183 C TYR A 26 -5.572 6.478 -1.713 1.00 0.00 C ATOM 184 O TYR A 26 -5.925 7.650 -1.828 1.00 0.00 O ATOM 185 CB TYR A 26 -7.154 4.653 -1.106 1.00 0.00 C ATOM 186 CG TYR A 26 -7.977 5.597 -0.227 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.312 5.967 -0.618 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.444 6.090 0.924 1.00 0.00 C ATOM 189 CE1 TYR A 26 -10.043 6.807 0.163 1.00 0.00 C ATOM 190 CE2 TYR A 26 -8.218 6.980 1.752 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.479 7.327 1.382 1.00 0.00 C ATOM 192 OH TYR A 26 -10.210 8.167 2.163 1.00 0.00 O ATOM 0 H TYR A 26 -5.658 3.410 -2.454 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.135 5.784 -2.984 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.811 3.881 -1.507 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.412 4.150 -0.486 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.734 5.577 -1.533 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.442 5.814 1.217 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.045 7.084 -0.130 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.796 7.371 2.666 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.683 8.425 2.948 1.00 0.00 H new ATOM 193 N PHE A 27 -4.451 6.086 -1.123 1.00 0.00 N ATOM 194 CA PHE A 27 -3.529 7.052 -0.552 1.00 0.00 C ATOM 195 C PHE A 27 -2.861 7.886 -1.645 1.00 0.00 C ATOM 196 O PHE A 27 -2.553 9.059 -1.437 1.00 0.00 O ATOM 197 CB PHE A 27 -2.455 6.258 0.195 1.00 0.00 C ATOM 198 CG PHE A 27 -1.340 7.123 0.787 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.543 7.787 1.955 1.00 0.00 C ATOM 200 CD2 PHE A 27 -0.093 7.231 0.115 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.508 8.590 2.505 1.00 0.00 C ATOM 202 CE2 PHE A 27 0.897 8.000 0.642 1.00 0.00 C ATOM 203 CZ PHE A 27 0.685 8.693 1.862 1.00 0.00 C ATOM 0 H PHE A 27 -4.161 5.113 -1.029 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.066 7.732 0.109 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.928 5.693 0.998 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.014 5.532 -0.488 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.491 7.704 2.465 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.069 6.703 -0.813 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.669 9.118 3.433 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.845 8.083 0.132 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.472 9.303 2.280 1.00 0.00 H new ATOM 204 N LEU A 28 -2.655 7.250 -2.788 1.00 0.00 N ATOM 205 CA LEU A 28 -2.029 7.919 -3.916 1.00 0.00 C ATOM 206 C LEU A 28 -2.993 8.964 -4.483 1.00 0.00 C ATOM 207 O LEU A 28 -2.587 10.082 -4.796 1.00 0.00 O ATOM 208 CB LEU A 28 -1.554 6.897 -4.950 1.00 0.00 C ATOM 209 CG LEU A 28 -0.821 7.595 -6.097 1.00 0.00 C ATOM 210 CD1 LEU A 28 0.488 6.876 -6.429 1.00 0.00 C ATOM 211 CD2 LEU A 28 -1.726 7.733 -7.322 1.00 0.00 C ATOM 0 H LEU A 28 -2.911 6.277 -2.958 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.134 8.451 -3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.892 6.172 -4.476 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.407 6.342 -5.340 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.561 8.603 -5.774 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.989 7.392 -7.248 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.134 6.874 -5.551 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.274 5.849 -6.725 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.181 8.232 -8.123 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.038 6.744 -7.657 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.605 8.321 -7.060 1.00 0.00 H new ATOM 212 N VAL A 29 -4.250 8.562 -4.599 1.00 0.00 N ATOM 213 CA VAL A 29 -5.274 9.449 -5.122 1.00 0.00 C ATOM 214 C VAL A 29 -5.514 10.586 -4.128 1.00 0.00 C ATOM 215 O VAL A 29 -5.750 11.726 -4.528 1.00 0.00 O ATOM 216 CB VAL A 29 -6.543 8.654 -5.438 1.00 0.00 C ATOM 217 CG1 VAL A 29 -7.734 9.588 -5.655 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.332 7.744 -6.650 1.00 0.00 C ATOM 0 H VAL A 29 -4.582 7.633 -4.339 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.946 9.900 -6.059 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.765 8.021 -4.579 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.623 8.998 -5.878 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.905 10.175 -4.753 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.524 10.257 -6.489 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.249 7.190 -6.853 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.073 8.349 -7.519 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.523 7.043 -6.442 1.00 0.00 H new ATOM 219 N LYS A 30 -5.445 10.238 -2.852 1.00 0.00 N ATOM 220 CA LYS A 30 -5.652 11.216 -1.798 1.00 0.00 C ATOM 221 C LYS A 30 -4.519 12.244 -1.830 1.00 0.00 C ATOM 222 O LYS A 30 -4.761 13.445 -1.719 1.00 0.00 O ATOM 223 CB LYS A 30 -5.811 10.521 -0.444 1.00 0.00 C ATOM 224 CG LYS A 30 -6.077 11.537 0.668 1.00 0.00 C ATOM 225 CD LYS A 30 -7.468 12.157 0.525 1.00 0.00 C ATOM 226 CE LYS A 30 -7.902 12.836 1.825 1.00 0.00 C ATOM 227 NZ LYS A 30 -7.081 14.040 2.080 1.00 0.00 N ATOM 0 H LYS A 30 -5.249 9.292 -2.524 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.582 11.760 -1.963 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.633 9.807 -0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.909 9.954 -0.215 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.991 11.049 1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.321 12.321 0.637 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.464 12.885 -0.286 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.188 11.385 0.256 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.955 13.113 1.764 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.804 12.139 2.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.411 14.508 2.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.085 13.763 2.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.169 14.697 1.278 1.00 0.00 H new ATOM 228 N GLY A 31 -3.305 11.734 -1.983 1.00 0.00 N ATOM 229 CA GLY A 31 -2.134 12.592 -2.034 1.00 0.00 C ATOM 230 C GLY A 31 -2.156 13.479 -3.281 1.00 0.00 C ATOM 231 O GLY A 31 -1.761 14.642 -3.227 1.00 0.00 O ATOM 0 H GLY A 31 -3.108 10.737 -2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.097 13.216 -1.141 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.231 11.981 -2.034 1.00 0.00 H new ATOM 232 N MET A 32 -2.622 12.894 -4.375 1.00 0.00 N ATOM 233 CA MET A 32 -2.700 13.616 -5.633 1.00 0.00 C ATOM 234 C MET A 32 -3.779 14.699 -5.577 1.00 0.00 C ATOM 235 O MET A 32 -3.633 15.757 -6.189 1.00 0.00 O ATOM 236 CB MET A 32 -3.018 12.637 -6.765 1.00 0.00 C ATOM 237 CG MET A 32 -2.984 13.338 -8.125 1.00 0.00 C ATOM 238 SD MET A 32 -3.012 12.130 -9.437 1.00 0.00 S ATOM 239 CE MET A 32 -4.747 11.713 -9.439 1.00 0.00 C ATOM 0 H MET A 32 -2.949 11.929 -4.416 1.00 0.00 H new ATOM 0 HA MET A 32 -1.738 14.096 -5.815 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.298 11.819 -6.756 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.002 12.197 -6.604 1.00 0.00 H new ATOM 0 HG2 MET A 32 -3.838 14.008 -8.219 1.00 0.00 H new ATOM 0 HG3 MET A 32 -2.087 13.952 -8.204 1.00 0.00 H new ATOM 0 HE1 MET A 32 -4.861 10.631 -9.373 1.00 0.00 H new ATOM 0 HE2 MET A 32 -5.235 12.182 -8.585 1.00 0.00 H new ATOM 0 HE3 MET A 32 -5.206 12.071 -10.360 1.00 0.00 H new ATOM 312 N ALA A 44 5.104 11.409 0.271 1.00 0.00 N ATOM 313 CA ALA A 44 5.407 10.421 -0.749 1.00 0.00 C ATOM 314 C ALA A 44 5.729 9.084 -0.077 1.00 0.00 C ATOM 315 O ALA A 44 5.356 8.025 -0.582 1.00 0.00 O ATOM 316 CB ALA A 44 6.557 10.924 -1.623 1.00 0.00 C ATOM 0 HA ALA A 44 4.547 10.266 -1.400 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.784 10.182 -2.388 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.269 11.861 -2.100 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.439 11.088 -1.004 1.00 0.00 H new ATOM 317 N ILE A 45 6.418 9.175 1.051 1.00 0.00 N ATOM 318 CA ILE A 45 6.793 7.986 1.797 1.00 0.00 C ATOM 319 C ILE A 45 5.531 7.277 2.287 1.00 0.00 C ATOM 320 O ILE A 45 5.417 6.056 2.180 1.00 0.00 O ATOM 321 CB ILE A 45 7.772 8.344 2.918 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.169 8.618 2.360 1.00 0.00 C ATOM 323 CG2 ILE A 45 7.788 7.260 3.997 1.00 0.00 C ATOM 324 CD1 ILE A 45 9.983 9.486 3.320 1.00 0.00 C ATOM 0 H ILE A 45 6.726 10.054 1.466 1.00 0.00 H new ATOM 0 HA ILE A 45 7.323 7.284 1.153 1.00 0.00 H new ATOM 0 HB ILE A 45 7.429 9.264 3.390 1.00 0.00 H new ATOM 0 HG12 ILE A 45 9.687 7.675 2.189 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.087 9.116 1.394 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.491 7.538 4.782 1.00 0.00 H new ATOM 0 HG22 ILE A 45 6.790 7.157 4.424 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.094 6.312 3.555 1.00 0.00 H new ATOM 0 HD11 ILE A 45 10.972 9.665 2.899 1.00 0.00 H new ATOM 0 HD12 ILE A 45 9.474 10.438 3.470 1.00 0.00 H new ATOM 0 HD13 ILE A 45 10.084 8.974 4.277 1.00 0.00 H new ATOM 325 N THR A 46 4.610 8.071 2.815 1.00 0.00 N ATOM 326 CA THR A 46 3.359 7.534 3.323 1.00 0.00 C ATOM 327 C THR A 46 2.505 6.993 2.174 1.00 0.00 C ATOM 328 O THR A 46 1.593 6.199 2.393 1.00 0.00 O ATOM 329 CB THR A 46 2.665 8.633 4.129 1.00 0.00 C ATOM 330 OG1 THR A 46 2.930 9.825 3.391 1.00 0.00 O ATOM 331 CG2 THR A 46 3.334 8.877 5.483 1.00 0.00 C ATOM 0 H THR A 46 4.706 9.083 2.902 1.00 0.00 H new ATOM 0 HA THR A 46 3.533 6.686 3.985 1.00 0.00 H new ATOM 0 HB THR A 46 1.620 8.365 4.284 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.514 10.589 3.843 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.802 9.666 6.015 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.307 7.961 6.073 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.370 9.178 5.328 1.00 0.00 H new ATOM 332 N THR A 47 2.833 7.445 0.971 1.00 0.00 N ATOM 333 CA THR A 47 2.109 7.016 -0.213 1.00 0.00 C ATOM 334 C THR A 47 2.763 5.771 -0.816 1.00 0.00 C ATOM 335 O THR A 47 2.132 5.042 -1.580 1.00 0.00 O ATOM 336 CB THR A 47 2.043 8.198 -1.181 1.00 0.00 C ATOM 337 OG1 THR A 47 1.322 9.196 -0.463 1.00 0.00 O ATOM 338 CG2 THR A 47 1.166 7.908 -2.401 1.00 0.00 C ATOM 0 H THR A 47 3.591 8.104 0.792 1.00 0.00 H new ATOM 0 HA THR A 47 1.089 6.722 0.032 1.00 0.00 H new ATOM 0 HB THR A 47 3.050 8.453 -1.511 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.809 8.774 0.257 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.154 8.779 -3.056 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.569 7.053 -2.943 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.150 7.685 -2.074 1.00 0.00 H new ATOM 339 N LEU A 48 4.020 5.567 -0.451 1.00 0.00 N ATOM 340 CA LEU A 48 4.767 4.423 -0.948 1.00 0.00 C ATOM 341 C LEU A 48 4.829 3.349 0.141 1.00 0.00 C ATOM 342 O LEU A 48 5.382 2.272 -0.076 1.00 0.00 O ATOM 343 CB LEU A 48 6.141 4.860 -1.458 1.00 0.00 C ATOM 344 CG LEU A 48 6.086 5.158 -2.957 1.00 0.00 C ATOM 345 CD1 LEU A 48 5.981 3.866 -3.770 1.00 0.00 C ATOM 346 CD2 LEU A 48 4.952 6.133 -3.281 1.00 0.00 C ATOM 0 H LEU A 48 4.540 6.174 0.183 1.00 0.00 H new ATOM 0 HA LEU A 48 4.260 3.981 -1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.471 5.747 -0.917 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.874 4.077 -1.264 1.00 0.00 H new ATOM 0 HG LEU A 48 7.019 5.643 -3.243 1.00 0.00 H new ATOM 0 HD11 LEU A 48 5.944 4.107 -4.832 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.850 3.239 -3.570 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.075 3.331 -3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.935 6.328 -4.353 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.000 5.698 -2.976 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.112 7.068 -2.745 1.00 0.00 H new ATOM 347 N VAL A 49 4.253 3.679 1.287 1.00 0.00 N ATOM 348 CA VAL A 49 4.237 2.757 2.411 1.00 0.00 C ATOM 349 C VAL A 49 3.411 1.524 2.038 1.00 0.00 C ATOM 350 O VAL A 49 3.859 0.394 2.225 1.00 0.00 O ATOM 351 CB VAL A 49 3.720 3.467 3.663 1.00 0.00 C ATOM 352 CG1 VAL A 49 2.783 2.557 4.461 1.00 0.00 C ATOM 353 CG2 VAL A 49 4.878 3.960 4.532 1.00 0.00 C ATOM 0 H VAL A 49 3.793 4.573 1.462 1.00 0.00 H new ATOM 0 HA VAL A 49 5.246 2.416 2.642 1.00 0.00 H new ATOM 0 HB VAL A 49 3.149 4.338 3.343 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.429 3.086 5.346 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.931 2.278 3.841 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.320 1.659 4.765 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.482 4.461 5.415 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.489 3.111 4.839 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.489 4.659 3.961 1.00 0.00 H new ATOM 354 N PRO A 50 2.189 1.789 1.503 1.00 0.00 N ATOM 355 CA PRO A 50 1.297 0.715 1.103 1.00 0.00 C ATOM 356 C PRO A 50 1.767 0.070 -0.202 1.00 0.00 C ATOM 357 O PRO A 50 1.378 -1.054 -0.517 1.00 0.00 O ATOM 358 CB PRO A 50 -0.073 1.363 0.987 1.00 0.00 C ATOM 359 CG PRO A 50 0.183 2.857 0.871 1.00 0.00 C ATOM 360 CD PRO A 50 1.627 3.115 1.266 1.00 0.00 C ATOM 0 HA PRO A 50 1.275 -0.104 1.822 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.609 0.989 0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.687 1.138 1.859 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.001 3.198 -0.148 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.495 3.412 1.520 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.166 3.638 0.476 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.688 3.736 2.159 1.00 0.00 H new ATOM 361 N ALA A 51 2.594 0.810 -0.926 1.00 0.00 N ATOM 362 CA ALA A 51 3.120 0.324 -2.191 1.00 0.00 C ATOM 363 C ALA A 51 4.181 -0.744 -1.920 1.00 0.00 C ATOM 364 O ALA A 51 4.209 -1.778 -2.585 1.00 0.00 O ATOM 365 CB ALA A 51 3.670 1.500 -3.000 1.00 0.00 C ATOM 0 H ALA A 51 2.913 1.742 -0.661 1.00 0.00 H new ATOM 0 HA ALA A 51 2.330 -0.138 -2.783 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.065 1.136 -3.949 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.871 2.216 -3.190 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.467 1.987 -2.438 1.00 0.00 H new ATOM 366 N ILE A 52 5.027 -0.457 -0.942 1.00 0.00 N ATOM 367 CA ILE A 52 6.088 -1.380 -0.576 1.00 0.00 C ATOM 368 C ILE A 52 5.481 -2.588 0.143 1.00 0.00 C ATOM 369 O ILE A 52 5.930 -3.717 -0.046 1.00 0.00 O ATOM 370 CB ILE A 52 7.167 -0.662 0.237 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.912 0.360 -0.625 1.00 0.00 C ATOM 372 CG2 ILE A 52 8.119 -1.664 0.891 1.00 0.00 C ATOM 373 CD1 ILE A 52 8.567 1.435 0.243 1.00 0.00 C ATOM 0 H ILE A 52 5.000 0.401 -0.392 1.00 0.00 H new ATOM 0 HA ILE A 52 6.590 -1.756 -1.468 1.00 0.00 H new ATOM 0 HB ILE A 52 6.680 -0.111 1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.673 -0.146 -1.219 1.00 0.00 H new ATOM 0 HG13 ILE A 52 7.218 0.826 -1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.876 -1.127 1.463 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.557 -2.318 1.558 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.604 -2.262 0.119 1.00 0.00 H new ATOM 0 HD11 ILE A 52 9.090 2.148 -0.394 1.00 0.00 H new ATOM 0 HD12 ILE A 52 7.801 1.955 0.818 1.00 0.00 H new ATOM 0 HD13 ILE A 52 9.278 0.969 0.925 1.00 0.00 H new ATOM 374 N ALA A 53 4.470 -2.308 0.953 1.00 0.00 N ATOM 375 CA ALA A 53 3.798 -3.357 1.700 1.00 0.00 C ATOM 376 C ALA A 53 3.128 -4.325 0.722 1.00 0.00 C ATOM 377 O ALA A 53 3.191 -5.539 0.905 1.00 0.00 O ATOM 378 CB ALA A 53 2.799 -2.729 2.674 1.00 0.00 C ATOM 0 H ALA A 53 4.100 -1.370 1.108 1.00 0.00 H new ATOM 0 HA ALA A 53 4.515 -3.928 2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.294 -3.516 3.235 1.00 0.00 H new ATOM 0 HB2 ALA A 53 3.328 -2.073 3.365 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.062 -2.151 2.117 1.00 0.00 H new ATOM 379 N PHE A 54 2.503 -3.750 -0.294 1.00 0.00 N ATOM 380 CA PHE A 54 1.822 -4.546 -1.301 1.00 0.00 C ATOM 381 C PHE A 54 2.823 -5.351 -2.131 1.00 0.00 C ATOM 382 O PHE A 54 2.556 -6.496 -2.495 1.00 0.00 O ATOM 383 CB PHE A 54 1.083 -3.571 -2.220 1.00 0.00 C ATOM 384 CG PHE A 54 0.456 -4.229 -3.450 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.736 -4.876 -3.343 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.116 -4.163 -4.704 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.318 -5.486 -4.484 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.559 -4.747 -5.799 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.685 -5.424 -5.687 1.00 0.00 C ATOM 0 H PHE A 54 2.454 -2.742 -0.442 1.00 0.00 H new ATOM 0 HA PHE A 54 1.140 -5.248 -0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.300 -3.072 -1.649 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.779 -2.799 -2.549 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.240 -4.925 -2.389 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.062 -3.649 -4.789 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.264 -6.000 -4.398 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.062 -4.696 -6.753 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.128 -5.889 -6.556 1.00 0.00 H new ATOM 390 N THR A 55 3.955 -4.720 -2.411 1.00 0.00 N ATOM 391 CA THR A 55 4.997 -5.363 -3.194 1.00 0.00 C ATOM 392 C THR A 55 5.550 -6.580 -2.448 1.00 0.00 C ATOM 393 O THR A 55 5.755 -7.637 -3.043 1.00 0.00 O ATOM 394 CB THR A 55 6.062 -4.312 -3.516 1.00 0.00 C ATOM 395 OG1 THR A 55 5.384 -3.376 -4.349 1.00 0.00 O ATOM 396 CG2 THR A 55 7.177 -4.864 -4.406 1.00 0.00 C ATOM 0 H THR A 55 4.173 -3.770 -2.109 1.00 0.00 H new ATOM 0 HA THR A 55 4.605 -5.748 -4.135 1.00 0.00 H new ATOM 0 HB THR A 55 6.492 -3.933 -2.589 1.00 0.00 H new ATOM 0 HG1 THR A 55 5.040 -2.640 -3.801 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.906 -4.079 -4.605 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.668 -5.696 -3.901 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.752 -5.211 -5.348 1.00 0.00 H new ATOM 397 N MET A 56 5.775 -6.389 -1.156 1.00 0.00 N ATOM 398 CA MET A 56 6.301 -7.458 -0.323 1.00 0.00 C ATOM 399 C MET A 56 5.297 -8.607 -0.206 1.00 0.00 C ATOM 400 O MET A 56 5.667 -9.773 -0.321 1.00 0.00 O ATOM 401 CB MET A 56 6.614 -6.911 1.071 1.00 0.00 C ATOM 402 CG MET A 56 7.925 -6.119 1.067 1.00 0.00 C ATOM 403 SD MET A 56 8.180 -5.357 2.661 1.00 0.00 S ATOM 404 CE MET A 56 9.834 -4.722 2.438 1.00 0.00 C ATOM 0 H MET A 56 5.603 -5.511 -0.666 1.00 0.00 H new ATOM 0 HA MET A 56 7.210 -7.840 -0.787 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.798 -6.270 1.406 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.684 -7.735 1.782 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.759 -6.781 0.833 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.896 -5.355 0.290 1.00 0.00 H new ATOM 0 HE1 MET A 56 10.153 -4.211 3.347 1.00 0.00 H new ATOM 0 HE2 MET A 56 10.515 -5.547 2.227 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.845 -4.020 1.604 1.00 0.00 H new ATOM 405 N TYR A 57 4.045 -8.235 0.018 1.00 0.00 N ATOM 406 CA TYR A 57 2.985 -9.219 0.151 1.00 0.00 C ATOM 407 C TYR A 57 2.788 -9.994 -1.154 1.00 0.00 C ATOM 408 O TYR A 57 2.532 -11.197 -1.132 1.00 0.00 O ATOM 409 CB TYR A 57 1.711 -8.429 0.456 1.00 0.00 C ATOM 410 CG TYR A 57 0.440 -9.282 0.486 1.00 0.00 C ATOM 411 CD1 TYR A 57 0.105 -10.031 1.670 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.371 -9.333 -0.603 1.00 0.00 C ATOM 413 CE1 TYR A 57 -1.024 -10.790 1.697 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.565 -10.135 -0.574 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.883 -10.843 0.543 1.00 0.00 C ATOM 416 OH TYR A 57 -3.011 -11.602 0.571 1.00 0.00 O ATOM 0 H TYR A 57 3.741 -7.266 0.111 1.00 0.00 H new ATOM 0 HA TYR A 57 3.228 -9.940 0.932 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.826 -7.933 1.420 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.593 -7.646 -0.293 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.750 -9.990 2.536 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.119 -8.771 -1.490 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.276 -11.353 2.584 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.209 -10.175 -1.440 1.00 0.00 H new ATOM 417 N LEU A 58 2.919 -9.273 -2.258 1.00 0.00 N ATOM 418 CA LEU A 58 2.759 -9.879 -3.569 1.00 0.00 C ATOM 419 C LEU A 58 3.906 -10.861 -3.815 1.00 0.00 C ATOM 420 O LEU A 58 3.692 -11.951 -4.343 1.00 0.00 O ATOM 421 CB LEU A 58 2.635 -8.798 -4.646 1.00 0.00 C ATOM 422 CG LEU A 58 2.354 -9.432 -6.010 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.214 -8.706 -6.727 1.00 0.00 C ATOM 424 CD2 LEU A 58 3.624 -9.486 -6.861 1.00 0.00 C ATOM 0 H LEU A 58 3.134 -8.276 -2.272 1.00 0.00 H new ATOM 0 HA LEU A 58 1.833 -10.451 -3.614 1.00 0.00 H new ATOM 0 HB2 LEU A 58 1.832 -8.108 -4.387 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.555 -8.214 -4.692 1.00 0.00 H new ATOM 0 HG LEU A 58 2.030 -10.460 -5.849 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.034 -9.176 -7.694 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.309 -8.763 -6.122 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.485 -7.661 -6.877 1.00 0.00 H new ATOM 0 HD21 LEU A 58 3.397 -9.941 -7.825 1.00 0.00 H new ATOM 0 HD22 LEU A 58 4.001 -8.475 -7.017 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.380 -10.080 -6.349 1.00 0.00 H new ATOM 425 N SER A 59 5.099 -10.440 -3.419 1.00 0.00 N ATOM 426 CA SER A 59 6.279 -11.271 -3.590 1.00 0.00 C ATOM 427 C SER A 59 6.131 -12.564 -2.786 1.00 0.00 C ATOM 428 O SER A 59 6.501 -13.638 -3.257 1.00 0.00 O ATOM 429 CB SER A 59 7.544 -10.523 -3.164 1.00 0.00 C ATOM 430 OG SER A 59 8.717 -11.312 -3.343 1.00 0.00 O ATOM 0 H SER A 59 5.273 -9.536 -2.981 1.00 0.00 H new ATOM 0 HA SER A 59 6.373 -11.518 -4.647 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.634 -9.604 -3.743 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.458 -10.233 -2.117 1.00 0.00 H new ATOM 0 HG SER A 59 9.503 -10.799 -3.061 1.00 0.00 H new ATOM 431 N MET A 60 5.589 -12.417 -1.586 1.00 0.00 N ATOM 432 CA MET A 60 5.388 -13.561 -0.712 1.00 0.00 C ATOM 433 C MET A 60 4.320 -14.501 -1.275 1.00 0.00 C ATOM 434 O MET A 60 4.479 -15.719 -1.239 1.00 0.00 O ATOM 435 CB MET A 60 4.959 -13.074 0.673 1.00 0.00 C ATOM 436 CG MET A 60 6.141 -12.467 1.432 1.00 0.00 C ATOM 437 SD MET A 60 7.200 -13.762 2.051 1.00 0.00 S ATOM 438 CE MET A 60 8.467 -12.780 2.834 1.00 0.00 C ATOM 0 H MET A 60 5.283 -11.524 -1.198 1.00 0.00 H new ATOM 0 HA MET A 60 6.327 -14.110 -0.641 1.00 0.00 H new ATOM 0 HB2 MET A 60 4.167 -12.332 0.572 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.545 -13.906 1.243 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.706 -11.808 0.774 1.00 0.00 H new ATOM 0 HG3 MET A 60 5.778 -11.857 2.259 1.00 0.00 H new ATOM 0 HE1 MET A 60 9.216 -13.437 3.276 1.00 0.00 H new ATOM 0 HE2 MET A 60 8.941 -12.138 2.091 1.00 0.00 H new ATOM 0 HE3 MET A 60 8.020 -12.164 3.614 1.00 0.00 H new