USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, 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 Single : A 17 THR OG1 : rot 157:sc= 0.391 USER MOD Single : A 20 MET CE :methyl -119:sc= -0.532! (180deg=-2.05!) USER MOD Single : A 24 THR OG1 : rot 84:sc= -28.9! USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -68:sc= -1.66! USER MOD Single : A 55 THR OG1 : rot 101:sc= 1.26 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 61:sc= 1.26 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N GLU A 9 -3.210 -19.418 4.945 1.00 0.00 N ATOM 53 CA GLU A 9 -2.453 -18.196 5.166 1.00 0.00 C ATOM 54 C GLU A 9 -2.111 -17.535 3.830 1.00 0.00 C ATOM 55 O GLU A 9 -1.831 -16.338 3.779 1.00 0.00 O ATOM 56 CB GLU A 9 -1.188 -18.476 5.980 1.00 0.00 C ATOM 57 CG GLU A 9 -0.139 -19.197 5.131 1.00 0.00 C ATOM 58 CD GLU A 9 1.018 -19.699 5.999 1.00 0.00 C ATOM 59 OE1 GLU A 9 1.959 -18.942 6.279 1.00 0.00 O ATOM 60 OE2 GLU A 9 1.014 -20.865 6.422 1.00 0.00 O ATOM 0 HA GLU A 9 -3.071 -17.507 5.742 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.777 -17.538 6.354 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.438 -19.084 6.850 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.601 -20.037 4.612 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.242 -18.521 4.366 1.00 0.00 H new ATOM 61 N TRP A 10 -2.147 -18.343 2.780 1.00 0.00 N ATOM 62 CA TRP A 10 -1.844 -17.850 1.447 1.00 0.00 C ATOM 63 C TRP A 10 -3.008 -16.967 0.994 1.00 0.00 C ATOM 64 O TRP A 10 -2.802 -15.965 0.311 1.00 0.00 O ATOM 65 CB TRP A 10 -1.562 -19.008 0.485 1.00 0.00 C ATOM 66 CG TRP A 10 -1.310 -18.569 -0.958 1.00 0.00 C ATOM 67 CD1 TRP A 10 -2.100 -18.747 -2.025 1.00 0.00 C ATOM 68 CD2 TRP A 10 -0.182 -17.879 -1.482 1.00 0.00 C ATOM 69 NE1 TRP A 10 -1.537 -18.214 -3.167 1.00 0.00 N ATOM 70 CE2 TRP A 10 -0.312 -17.663 -2.808 1.00 0.00 C ATOM 71 CE3 TRP A 10 0.968 -17.435 -0.796 1.00 0.00 C ATOM 72 CZ2 TRP A 10 0.635 -17.007 -3.604 1.00 0.00 C ATOM 73 CZ3 TRP A 10 1.915 -16.780 -1.593 1.00 0.00 C ATOM 74 CH2 TRP A 10 1.779 -16.557 -2.957 1.00 0.00 C ATOM 0 H TRP A 10 -2.381 -19.335 2.825 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.934 -17.250 1.455 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.694 -19.561 0.843 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.407 -19.696 0.503 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.058 -19.245 -1.995 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.945 -18.223 -4.102 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.108 -17.589 0.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.484 -16.859 -4.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 2.814 -16.423 -1.113 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.552 -16.041 -3.507 1.00 0.00 H new ATOM 75 N ILE A 11 -4.206 -17.370 1.392 1.00 0.00 N ATOM 76 CA ILE A 11 -5.402 -16.627 1.036 1.00 0.00 C ATOM 77 C ILE A 11 -5.477 -15.353 1.878 1.00 0.00 C ATOM 78 O ILE A 11 -5.843 -14.293 1.376 1.00 0.00 O ATOM 79 CB ILE A 11 -6.642 -17.517 1.159 1.00 0.00 C ATOM 80 CG1 ILE A 11 -6.478 -18.800 0.341 1.00 0.00 C ATOM 81 CG2 ILE A 11 -7.908 -16.750 0.775 1.00 0.00 C ATOM 82 CD1 ILE A 11 -6.210 -18.481 -1.131 1.00 0.00 C ATOM 0 H ILE A 11 -4.374 -18.202 1.958 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.360 -16.318 -0.008 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.749 -17.812 2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.655 -19.390 0.745 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.379 -19.408 0.427 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.774 -17.405 0.871 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.028 -15.891 1.436 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.826 -16.406 -0.256 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.097 -19.410 -1.690 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.046 -17.912 -1.538 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.296 -17.894 -1.215 1.00 0.00 H new ATOM 83 N TRP A 12 -5.122 -15.498 3.147 1.00 0.00 N ATOM 84 CA TRP A 12 -5.144 -14.372 4.064 1.00 0.00 C ATOM 85 C TRP A 12 -4.105 -13.354 3.589 1.00 0.00 C ATOM 86 O TRP A 12 -4.317 -12.148 3.696 1.00 0.00 O ATOM 87 CB TRP A 12 -4.912 -14.833 5.504 1.00 0.00 C ATOM 88 CG TRP A 12 -4.780 -13.688 6.511 1.00 0.00 C ATOM 89 CD1 TRP A 12 -5.750 -13.108 7.229 1.00 0.00 C ATOM 90 CD2 TRP A 12 -3.604 -12.995 6.902 1.00 0.00 C ATOM 91 NE1 TRP A 12 -5.250 -12.104 8.035 1.00 0.00 N ATOM 92 CE2 TRP A 12 -3.879 -12.040 7.818 1.00 0.00 C ATOM 93 CE3 TRP A 12 -2.281 -13.195 6.456 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -2.926 -11.192 8.394 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -1.327 -12.346 7.033 1.00 0.00 C ATOM 96 CH2 TRP A 12 -1.611 -11.365 7.975 1.00 0.00 C ATOM 0 H TRP A 12 -4.817 -16.379 3.561 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.124 -13.895 4.065 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.739 -15.476 5.806 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.007 -15.440 5.539 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.792 -13.390 7.184 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.788 -11.517 8.672 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.022 -13.946 5.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.197 -10.444 9.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -0.299 -12.462 6.724 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.822 -10.746 8.376 1.00 0.00 H new ATOM 97 N LEU A 13 -3.003 -13.879 3.071 1.00 0.00 N ATOM 98 CA LEU A 13 -1.931 -13.031 2.578 1.00 0.00 C ATOM 99 C LEU A 13 -2.401 -12.307 1.315 1.00 0.00 C ATOM 100 O LEU A 13 -2.129 -11.119 1.140 1.00 0.00 O ATOM 101 CB LEU A 13 -0.652 -13.847 2.378 1.00 0.00 C ATOM 102 CG LEU A 13 0.450 -12.975 1.774 1.00 0.00 C ATOM 103 CD1 LEU A 13 0.881 -11.880 2.751 1.00 0.00 C ATOM 104 CD2 LEU A 13 1.634 -13.829 1.310 1.00 0.00 C ATOM 0 H LEU A 13 -2.830 -14.880 2.982 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.682 -12.265 3.312 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.320 -14.254 3.333 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.853 -14.695 1.723 1.00 0.00 H new ATOM 0 HG LEU A 13 0.046 -12.478 0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.665 -11.275 2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.026 -11.247 2.988 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.259 -12.337 3.666 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.403 -13.184 0.885 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.046 -14.373 2.160 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.297 -14.539 0.554 1.00 0.00 H new ATOM 105 N ALA A 14 -3.096 -13.049 0.468 1.00 0.00 N ATOM 106 CA ALA A 14 -3.605 -12.491 -0.773 1.00 0.00 C ATOM 107 C ALA A 14 -4.566 -11.343 -0.455 1.00 0.00 C ATOM 108 O ALA A 14 -4.529 -10.300 -1.105 1.00 0.00 O ATOM 109 CB ALA A 14 -4.272 -13.597 -1.594 1.00 0.00 C ATOM 0 H ALA A 14 -3.319 -14.033 0.616 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.791 -12.084 -1.373 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.654 -13.179 -2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.542 -14.375 -1.818 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.096 -14.027 -1.024 1.00 0.00 H new ATOM 110 N LEU A 15 -5.403 -11.574 0.545 1.00 0.00 N ATOM 111 CA LEU A 15 -6.372 -10.572 0.957 1.00 0.00 C ATOM 112 C LEU A 15 -5.633 -9.364 1.537 1.00 0.00 C ATOM 113 O LEU A 15 -6.023 -8.222 1.299 1.00 0.00 O ATOM 114 CB LEU A 15 -7.398 -11.181 1.913 1.00 0.00 C ATOM 115 CG LEU A 15 -8.328 -12.137 1.165 1.00 0.00 C ATOM 116 CD1 LEU A 15 -8.910 -13.190 2.110 1.00 0.00 C ATOM 117 CD2 LEU A 15 -9.420 -11.369 0.417 1.00 0.00 C ATOM 0 H LEU A 15 -5.431 -12.440 1.083 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.942 -10.217 0.098 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.886 -11.715 2.713 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.982 -10.389 2.381 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.740 -12.668 0.417 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.568 -13.856 1.552 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.100 -13.768 2.554 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.478 -12.697 2.899 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.067 -12.073 -0.106 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.011 -10.792 1.128 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.961 -10.694 -0.305 1.00 0.00 H new ATOM 118 N GLY A 16 -4.581 -9.658 2.287 1.00 0.00 N ATOM 119 CA GLY A 16 -3.785 -8.610 2.902 1.00 0.00 C ATOM 120 C GLY A 16 -3.123 -7.729 1.840 1.00 0.00 C ATOM 121 O GLY A 16 -3.070 -6.509 1.985 1.00 0.00 O ATOM 0 H GLY A 16 -4.262 -10.607 2.483 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.418 -7.998 3.545 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.020 -9.055 3.538 1.00 0.00 H new ATOM 122 N THR A 17 -2.633 -8.383 0.796 1.00 0.00 N ATOM 123 CA THR A 17 -1.977 -7.675 -0.289 1.00 0.00 C ATOM 124 C THR A 17 -2.992 -6.840 -1.073 1.00 0.00 C ATOM 125 O THR A 17 -2.679 -5.739 -1.525 1.00 0.00 O ATOM 126 CB THR A 17 -1.244 -8.705 -1.151 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.420 -9.409 -0.225 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.250 -8.059 -2.118 1.00 0.00 C ATOM 0 H THR A 17 -2.678 -9.395 0.679 1.00 0.00 H new ATOM 0 HA THR A 17 -1.243 -6.965 0.090 1.00 0.00 H new ATOM 0 HB THR A 17 -1.971 -9.289 -1.715 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.206 -10.295 -0.586 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.242 -8.834 -2.705 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.781 -7.380 -2.786 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.497 -7.502 -1.553 1.00 0.00 H new ATOM 129 N ALA A 18 -4.188 -7.396 -1.209 1.00 0.00 N ATOM 130 CA ALA A 18 -5.249 -6.716 -1.931 1.00 0.00 C ATOM 131 C ALA A 18 -5.655 -5.456 -1.162 1.00 0.00 C ATOM 132 O ALA A 18 -5.858 -4.400 -1.759 1.00 0.00 O ATOM 133 CB ALA A 18 -6.422 -7.676 -2.136 1.00 0.00 C ATOM 0 H ALA A 18 -4.445 -8.308 -0.832 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.905 -6.405 -2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.219 -7.166 -2.678 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.088 -8.541 -2.710 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.796 -8.006 -1.167 1.00 0.00 H new ATOM 134 N LEU A 19 -5.763 -5.610 0.149 1.00 0.00 N ATOM 135 CA LEU A 19 -6.142 -4.498 1.004 1.00 0.00 C ATOM 136 C LEU A 19 -5.070 -3.408 0.922 1.00 0.00 C ATOM 137 O LEU A 19 -5.388 -2.229 0.786 1.00 0.00 O ATOM 138 CB LEU A 19 -6.414 -4.985 2.428 1.00 0.00 C ATOM 139 CG LEU A 19 -7.566 -4.197 3.054 1.00 0.00 C ATOM 140 CD1 LEU A 19 -7.984 -4.806 4.393 1.00 0.00 C ATOM 141 CD2 LEU A 19 -7.208 -2.715 3.185 1.00 0.00 C ATOM 0 H LEU A 19 -5.595 -6.488 0.640 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.076 -4.055 0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.657 -6.047 2.415 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.516 -4.871 3.035 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.427 -4.263 2.388 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.804 -4.226 4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.308 -5.835 4.239 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.138 -4.791 5.080 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.044 -2.177 3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.327 -2.608 3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.998 -2.303 2.198 1.00 0.00 H new ATOM 142 N MET A 20 -3.821 -3.845 1.009 1.00 0.00 N ATOM 143 CA MET A 20 -2.700 -2.922 0.947 1.00 0.00 C ATOM 144 C MET A 20 -2.645 -2.218 -0.410 1.00 0.00 C ATOM 145 O MET A 20 -2.285 -1.045 -0.491 1.00 0.00 O ATOM 146 CB MET A 20 -1.395 -3.687 1.179 1.00 0.00 C ATOM 147 CG MET A 20 -0.198 -2.736 1.194 1.00 0.00 C ATOM 148 SD MET A 20 0.573 -2.700 -0.416 1.00 0.00 S ATOM 149 CE MET A 20 1.584 -4.167 -0.308 1.00 0.00 C ATOM 0 H MET A 20 -3.561 -4.825 1.122 1.00 0.00 H new ATOM 0 HA MET A 20 -2.831 -2.167 1.722 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.448 -4.225 2.125 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.262 -4.433 0.395 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.523 -1.734 1.473 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.524 -3.058 1.945 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.634 -3.894 -0.413 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.429 -4.646 0.659 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.308 -4.859 -1.104 1.00 0.00 H new ATOM 150 N GLY A 21 -3.006 -2.965 -1.445 1.00 0.00 N ATOM 151 CA GLY A 21 -3.001 -2.427 -2.794 1.00 0.00 C ATOM 152 C GLY A 21 -4.032 -1.306 -2.941 1.00 0.00 C ATOM 153 O GLY A 21 -3.708 -0.220 -3.417 1.00 0.00 O ATOM 0 H GLY A 21 -3.304 -3.938 -1.375 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.008 -2.047 -3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.219 -3.222 -3.507 1.00 0.00 H new ATOM 154 N LEU A 22 -5.252 -1.607 -2.521 1.00 0.00 N ATOM 155 CA LEU A 22 -6.331 -0.640 -2.601 1.00 0.00 C ATOM 156 C LEU A 22 -6.005 0.556 -1.703 1.00 0.00 C ATOM 157 O LEU A 22 -6.286 1.699 -2.058 1.00 0.00 O ATOM 158 CB LEU A 22 -7.671 -1.303 -2.276 1.00 0.00 C ATOM 159 CG LEU A 22 -8.367 -1.761 -3.560 1.00 0.00 C ATOM 160 CD1 LEU A 22 -7.585 -2.890 -4.234 1.00 0.00 C ATOM 161 CD2 LEU A 22 -9.821 -2.154 -3.286 1.00 0.00 C ATOM 0 H LEU A 22 -5.516 -2.509 -2.124 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.427 -0.261 -3.618 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.511 -2.157 -1.618 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.310 -0.602 -1.739 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.386 -0.922 -4.256 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.101 -3.197 -5.144 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.584 -2.540 -4.485 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.512 -3.739 -3.554 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.292 -2.475 -4.215 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.847 -2.970 -2.564 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.360 -1.296 -2.884 1.00 0.00 H new ATOM 162 N GLY A 23 -5.416 0.251 -0.556 1.00 0.00 N ATOM 163 CA GLY A 23 -5.049 1.285 0.395 1.00 0.00 C ATOM 164 C GLY A 23 -3.980 2.213 -0.188 1.00 0.00 C ATOM 165 O GLY A 23 -3.999 3.418 0.055 1.00 0.00 O ATOM 0 H GLY A 23 -5.184 -0.698 -0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.931 1.865 0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.677 0.826 1.311 1.00 0.00 H new ATOM 166 N THR A 24 -3.073 1.613 -0.947 1.00 0.00 N ATOM 167 CA THR A 24 -2.000 2.370 -1.567 1.00 0.00 C ATOM 168 C THR A 24 -2.555 3.286 -2.660 1.00 0.00 C ATOM 169 O THR A 24 -2.156 4.444 -2.766 1.00 0.00 O ATOM 170 CB THR A 24 -0.955 1.377 -2.079 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.425 0.788 -0.894 1.00 0.00 O ATOM 172 CG2 THR A 24 0.249 2.068 -2.720 1.00 0.00 C ATOM 0 H THR A 24 -3.060 0.613 -1.146 1.00 0.00 H new ATOM 0 HA THR A 24 -1.516 3.031 -0.848 1.00 0.00 H new ATOM 0 HB THR A 24 -1.418 0.708 -2.805 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.006 0.054 -0.606 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.959 1.316 -3.065 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.084 2.669 -3.566 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.732 2.713 -1.986 1.00 0.00 H new ATOM 173 N LEU A 25 -3.463 2.730 -3.447 1.00 0.00 N ATOM 174 CA LEU A 25 -4.077 3.481 -4.530 1.00 0.00 C ATOM 175 C LEU A 25 -4.861 4.660 -3.947 1.00 0.00 C ATOM 176 O LEU A 25 -4.807 5.768 -4.474 1.00 0.00 O ATOM 177 CB LEU A 25 -4.920 2.559 -5.412 1.00 0.00 C ATOM 178 CG LEU A 25 -4.022 1.626 -6.225 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.746 0.321 -6.561 1.00 0.00 C ATOM 180 CD2 LEU A 25 -3.492 2.328 -7.478 1.00 0.00 C ATOM 0 H LEU A 25 -3.789 1.768 -3.357 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.312 3.898 -5.185 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.597 1.972 -4.792 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.538 3.154 -6.084 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.159 1.365 -5.613 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.084 -0.324 -7.139 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.030 -0.185 -5.639 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.640 0.541 -7.145 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.856 1.642 -8.038 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.329 2.638 -8.103 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.912 3.204 -7.187 1.00 0.00 H new ATOM 181 N TYR A 26 -5.570 4.377 -2.863 1.00 0.00 N ATOM 182 CA TYR A 26 -6.365 5.400 -2.203 1.00 0.00 C ATOM 183 C TYR A 26 -5.474 6.515 -1.652 1.00 0.00 C ATOM 184 O TYR A 26 -5.829 7.690 -1.721 1.00 0.00 O ATOM 185 CB TYR A 26 -7.065 4.700 -1.036 1.00 0.00 C ATOM 186 CG TYR A 26 -8.162 5.539 -0.377 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.334 5.910 -1.127 1.00 0.00 C ATOM 188 CD2 TYR A 26 -8.030 5.934 0.918 1.00 0.00 C ATOM 189 CE1 TYR A 26 -10.309 6.655 -0.540 1.00 0.00 C ATOM 190 CE2 TYR A 26 -9.063 6.723 1.539 1.00 0.00 C ATOM 191 CZ TYR A 26 -10.169 7.073 0.830 1.00 0.00 C ATOM 192 OH TYR A 26 -11.144 7.818 1.415 1.00 0.00 O ATOM 0 H TYR A 26 -5.611 3.456 -2.426 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.068 5.852 -2.903 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.500 3.767 -1.393 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.321 4.437 -0.284 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.439 5.597 -2.155 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.151 5.656 1.480 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.188 6.933 -1.102 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.959 7.036 2.567 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.894 8.014 2.342 1.00 0.00 H new ATOM 193 N PHE A 27 -4.332 6.106 -1.115 1.00 0.00 N ATOM 194 CA PHE A 27 -3.388 7.056 -0.552 1.00 0.00 C ATOM 195 C PHE A 27 -2.734 7.897 -1.652 1.00 0.00 C ATOM 196 O PHE A 27 -2.386 9.055 -1.428 1.00 0.00 O ATOM 197 CB PHE A 27 -2.307 6.243 0.161 1.00 0.00 C ATOM 198 CG PHE A 27 -1.218 7.094 0.817 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.553 7.983 1.873 1.00 0.00 C ATOM 200 CD2 PHE A 27 0.069 7.000 0.390 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.585 8.740 2.458 1.00 0.00 C ATOM 202 CE2 PHE A 27 1.079 7.790 1.000 1.00 0.00 C ATOM 203 CZ PHE A 27 0.759 8.641 2.010 1.00 0.00 C ATOM 0 H PHE A 27 -4.040 5.130 -1.058 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.903 7.733 0.129 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.778 5.623 0.924 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.842 5.567 -0.557 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.576 8.058 2.212 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.323 6.324 -0.413 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.839 9.415 3.262 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.102 7.715 0.661 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.528 9.243 2.472 1.00 0.00 H new ATOM 204 N LEU A 28 -2.586 7.279 -2.815 1.00 0.00 N ATOM 205 CA LEU A 28 -1.982 7.957 -3.949 1.00 0.00 C ATOM 206 C LEU A 28 -2.966 8.986 -4.509 1.00 0.00 C ATOM 207 O LEU A 28 -2.563 10.062 -4.945 1.00 0.00 O ATOM 208 CB LEU A 28 -1.500 6.939 -4.986 1.00 0.00 C ATOM 209 CG LEU A 28 0.023 6.810 -4.942 1.00 0.00 C ATOM 210 CD1 LEU A 28 0.481 6.128 -3.651 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.549 6.094 -6.188 1.00 0.00 C ATOM 0 H LEU A 28 -2.874 6.317 -2.996 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.094 8.505 -3.635 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.959 5.969 -4.793 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.816 7.248 -5.982 1.00 0.00 H new ATOM 0 HG LEU A 28 0.450 7.813 -4.943 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.568 6.050 -3.647 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.156 6.717 -2.793 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.045 5.131 -3.592 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.635 6.015 -6.131 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.115 5.096 -6.244 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.272 6.660 -7.077 1.00 0.00 H new ATOM 212 N VAL A 29 -4.238 8.616 -4.478 1.00 0.00 N ATOM 213 CA VAL A 29 -5.284 9.493 -4.977 1.00 0.00 C ATOM 214 C VAL A 29 -5.342 10.755 -4.114 1.00 0.00 C ATOM 215 O VAL A 29 -5.469 11.862 -4.633 1.00 0.00 O ATOM 216 CB VAL A 29 -6.616 8.743 -5.029 1.00 0.00 C ATOM 217 CG1 VAL A 29 -7.795 9.719 -5.049 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.666 7.794 -6.230 1.00 0.00 C ATOM 0 H VAL A 29 -4.568 7.722 -4.115 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.063 9.807 -5.997 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.697 8.140 -4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.730 9.160 -5.086 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.775 10.333 -4.148 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.721 10.361 -5.927 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.624 7.274 -6.243 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.551 8.366 -7.151 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.858 7.066 -6.152 1.00 0.00 H new ATOM 219 N LYS A 30 -5.245 10.544 -2.809 1.00 0.00 N ATOM 220 CA LYS A 30 -5.285 11.650 -1.867 1.00 0.00 C ATOM 221 C LYS A 30 -3.987 12.455 -1.979 1.00 0.00 C ATOM 222 O LYS A 30 -4.007 13.682 -1.906 1.00 0.00 O ATOM 223 CB LYS A 30 -5.572 11.142 -0.454 1.00 0.00 C ATOM 224 CG LYS A 30 -7.047 10.768 -0.295 1.00 0.00 C ATOM 225 CD LYS A 30 -7.354 10.346 1.144 1.00 0.00 C ATOM 226 CE LYS A 30 -8.862 10.222 1.369 1.00 0.00 C ATOM 227 NZ LYS A 30 -9.460 11.554 1.616 1.00 0.00 N ATOM 0 H LYS A 30 -5.139 9.624 -2.382 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.104 12.327 -2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.948 10.274 -0.242 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.307 11.910 0.273 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.673 11.617 -0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.295 9.955 -0.977 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.871 9.392 1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.938 11.077 1.838 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.329 9.763 0.498 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.056 9.566 2.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.484 11.452 1.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.026 11.978 2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.290 12.168 0.794 1.00 0.00 H new ATOM 228 N GLY A 31 -2.891 11.731 -2.151 1.00 0.00 N ATOM 229 CA GLY A 31 -1.589 12.362 -2.272 1.00 0.00 C ATOM 230 C GLY A 31 -1.548 13.310 -3.472 1.00 0.00 C ATOM 231 O GLY A 31 -1.015 14.414 -3.378 1.00 0.00 O ATOM 0 H GLY A 31 -2.878 10.713 -2.209 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.363 12.914 -1.360 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.819 11.598 -2.381 1.00 0.00 H new ATOM 232 N MET A 32 -2.120 12.845 -4.574 1.00 0.00 N ATOM 233 CA MET A 32 -2.156 13.637 -5.792 1.00 0.00 C ATOM 234 C MET A 32 -3.185 14.764 -5.681 1.00 0.00 C ATOM 235 O MET A 32 -2.940 15.879 -6.137 1.00 0.00 O ATOM 236 CB MET A 32 -2.509 12.737 -6.977 1.00 0.00 C ATOM 237 CG MET A 32 -2.398 13.501 -8.297 1.00 0.00 C ATOM 238 SD MET A 32 -2.453 12.360 -9.669 1.00 0.00 S ATOM 239 CE MET A 32 -4.216 12.108 -9.792 1.00 0.00 C ATOM 0 H MET A 32 -2.562 11.929 -4.648 1.00 0.00 H new ATOM 0 HA MET A 32 -1.172 14.081 -5.944 1.00 0.00 H new ATOM 0 HB2 MET A 32 -1.843 11.875 -6.995 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.523 12.354 -6.858 1.00 0.00 H new ATOM 0 HG2 MET A 32 -3.212 14.221 -8.379 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.467 14.068 -8.322 1.00 0.00 H new ATOM 0 HE1 MET A 32 -4.429 11.415 -10.606 1.00 0.00 H new ATOM 0 HE2 MET A 32 -4.590 11.693 -8.856 1.00 0.00 H new ATOM 0 HE3 MET A 32 -4.707 13.061 -9.989 1.00 0.00 H new ATOM 312 N ALA A 44 5.464 11.338 0.385 1.00 0.00 N ATOM 313 CA ALA A 44 5.578 10.392 -0.712 1.00 0.00 C ATOM 314 C ALA A 44 5.781 8.985 -0.148 1.00 0.00 C ATOM 315 O ALA A 44 5.141 8.035 -0.595 1.00 0.00 O ATOM 316 CB ALA A 44 6.719 10.819 -1.637 1.00 0.00 C ATOM 0 HA ALA A 44 4.664 10.380 -1.305 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.805 10.110 -2.460 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.513 11.813 -2.034 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.654 10.839 -1.076 1.00 0.00 H new ATOM 317 N ILE A 45 6.675 8.897 0.827 1.00 0.00 N ATOM 318 CA ILE A 45 6.970 7.621 1.457 1.00 0.00 C ATOM 319 C ILE A 45 5.707 7.089 2.138 1.00 0.00 C ATOM 320 O ILE A 45 5.412 5.897 2.063 1.00 0.00 O ATOM 321 CB ILE A 45 8.167 7.755 2.400 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.460 7.993 1.617 1.00 0.00 C ATOM 323 CG2 ILE A 45 8.273 6.541 3.326 1.00 0.00 C ATOM 324 CD1 ILE A 45 10.512 8.676 2.492 1.00 0.00 C ATOM 0 H ILE A 45 7.204 9.688 1.195 1.00 0.00 H new ATOM 0 HA ILE A 45 7.263 6.885 0.709 1.00 0.00 H new ATOM 0 HB ILE A 45 8.008 8.630 3.031 1.00 0.00 H new ATOM 0 HG12 ILE A 45 9.848 7.042 1.251 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.252 8.610 0.743 1.00 0.00 H new ATOM 0 HG21 ILE A 45 9.132 6.661 3.986 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.365 6.459 3.923 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.398 5.638 2.729 1.00 0.00 H new ATOM 0 HD11 ILE A 45 11.421 8.834 1.912 1.00 0.00 H new ATOM 0 HD12 ILE A 45 10.130 9.637 2.837 1.00 0.00 H new ATOM 0 HD13 ILE A 45 10.735 8.045 3.352 1.00 0.00 H new ATOM 325 N THR A 46 4.995 7.998 2.787 1.00 0.00 N ATOM 326 CA THR A 46 3.771 7.635 3.481 1.00 0.00 C ATOM 327 C THR A 46 2.704 7.189 2.479 1.00 0.00 C ATOM 328 O THR A 46 1.804 6.425 2.827 1.00 0.00 O ATOM 329 CB THR A 46 3.341 8.829 4.337 1.00 0.00 C ATOM 330 OG1 THR A 46 4.418 9.004 5.254 1.00 0.00 O ATOM 331 CG2 THR A 46 2.140 8.508 5.226 1.00 0.00 C ATOM 0 H THR A 46 5.242 8.986 2.847 1.00 0.00 H new ATOM 0 HA THR A 46 3.928 6.783 4.142 1.00 0.00 H new ATOM 0 HB THR A 46 3.097 9.672 3.690 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.223 9.760 5.847 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.876 9.388 5.812 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.293 8.219 4.603 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.393 7.688 5.897 1.00 0.00 H new ATOM 332 N THR A 47 2.838 7.685 1.258 1.00 0.00 N ATOM 333 CA THR A 47 1.896 7.346 0.206 1.00 0.00 C ATOM 334 C THR A 47 2.339 6.072 -0.517 1.00 0.00 C ATOM 335 O THR A 47 1.552 5.453 -1.230 1.00 0.00 O ATOM 336 CB THR A 47 1.768 8.557 -0.721 1.00 0.00 C ATOM 337 OG1 THR A 47 1.302 9.599 0.133 1.00 0.00 O ATOM 338 CG2 THR A 47 0.648 8.390 -1.751 1.00 0.00 C ATOM 0 H THR A 47 3.585 8.319 0.974 1.00 0.00 H new ATOM 0 HA THR A 47 0.910 7.124 0.614 1.00 0.00 H new ATOM 0 HB THR A 47 2.714 8.721 -1.237 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.386 9.401 0.421 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.600 9.277 -2.383 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.849 7.515 -2.368 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.304 8.260 -1.236 1.00 0.00 H new ATOM 339 N LEU A 48 3.601 5.721 -0.309 1.00 0.00 N ATOM 340 CA LEU A 48 4.158 4.531 -0.931 1.00 0.00 C ATOM 341 C LEU A 48 4.245 3.411 0.106 1.00 0.00 C ATOM 342 O LEU A 48 4.794 2.345 -0.170 1.00 0.00 O ATOM 343 CB LEU A 48 5.494 4.854 -1.601 1.00 0.00 C ATOM 344 CG LEU A 48 5.302 5.077 -3.103 1.00 0.00 C ATOM 345 CD1 LEU A 48 4.546 6.380 -3.370 1.00 0.00 C ATOM 346 CD2 LEU A 48 6.641 5.027 -3.841 1.00 0.00 C ATOM 0 H LEU A 48 4.252 6.239 0.281 1.00 0.00 H new ATOM 0 HA LEU A 48 3.505 4.176 -1.728 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.928 5.745 -1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.197 4.037 -1.436 1.00 0.00 H new ATOM 0 HG LEU A 48 4.690 4.264 -3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.422 6.515 -4.444 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.566 6.336 -2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.110 7.218 -2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.476 5.188 -4.906 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.299 5.805 -3.454 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.104 4.052 -3.689 1.00 0.00 H new ATOM 347 N VAL A 49 3.697 3.690 1.279 1.00 0.00 N ATOM 348 CA VAL A 49 3.705 2.718 2.361 1.00 0.00 C ATOM 349 C VAL A 49 2.940 1.468 1.923 1.00 0.00 C ATOM 350 O VAL A 49 3.431 0.350 2.074 1.00 0.00 O ATOM 351 CB VAL A 49 3.143 3.348 3.635 1.00 0.00 C ATOM 352 CG1 VAL A 49 2.279 2.348 4.407 1.00 0.00 C ATOM 353 CG2 VAL A 49 4.266 3.897 4.518 1.00 0.00 C ATOM 0 H VAL A 49 3.244 4.576 1.505 1.00 0.00 H new ATOM 0 HA VAL A 49 4.725 2.410 2.591 1.00 0.00 H new ATOM 0 HB VAL A 49 2.508 4.184 3.342 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.892 2.822 5.309 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.447 2.026 3.780 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.882 1.483 4.682 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.838 4.340 5.418 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.939 3.086 4.797 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.822 4.657 3.969 1.00 0.00 H new ATOM 354 N PRO A 50 1.717 1.705 1.376 1.00 0.00 N ATOM 355 CA PRO A 50 0.879 0.612 0.916 1.00 0.00 C ATOM 356 C PRO A 50 1.398 0.041 -0.406 1.00 0.00 C ATOM 357 O PRO A 50 1.018 -1.060 -0.802 1.00 0.00 O ATOM 358 CB PRO A 50 -0.515 1.207 0.798 1.00 0.00 C ATOM 359 CG PRO A 50 -0.321 2.714 0.747 1.00 0.00 C ATOM 360 CD PRO A 50 1.104 3.016 1.181 1.00 0.00 C ATOM 0 HA PRO A 50 0.880 -0.235 1.602 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.019 0.847 -0.099 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.135 0.921 1.648 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.500 3.088 -0.261 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.034 3.213 1.404 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.635 3.593 0.424 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.122 3.603 2.100 1.00 0.00 H new ATOM 361 N ALA A 51 2.257 0.816 -1.050 1.00 0.00 N ATOM 362 CA ALA A 51 2.832 0.400 -2.319 1.00 0.00 C ATOM 363 C ALA A 51 3.868 -0.698 -2.069 1.00 0.00 C ATOM 364 O ALA A 51 3.848 -1.736 -2.728 1.00 0.00 O ATOM 365 CB ALA A 51 3.430 1.615 -3.030 1.00 0.00 C ATOM 0 H ALA A 51 2.569 1.729 -0.718 1.00 0.00 H new ATOM 0 HA ALA A 51 2.064 -0.015 -2.972 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.861 1.304 -3.981 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.648 2.353 -3.210 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.208 2.056 -2.406 1.00 0.00 H new ATOM 366 N ILE A 52 4.750 -0.429 -1.117 1.00 0.00 N ATOM 367 CA ILE A 52 5.792 -1.382 -0.772 1.00 0.00 C ATOM 368 C ILE A 52 5.169 -2.565 -0.030 1.00 0.00 C ATOM 369 O ILE A 52 5.679 -3.683 -0.099 1.00 0.00 O ATOM 370 CB ILE A 52 6.913 -0.691 0.004 1.00 0.00 C ATOM 371 CG1 ILE A 52 6.417 -0.205 1.369 1.00 0.00 C ATOM 372 CG2 ILE A 52 7.533 0.441 -0.817 1.00 0.00 C ATOM 373 CD1 ILE A 52 7.587 0.218 2.259 1.00 0.00 C ATOM 0 H ILE A 52 4.765 0.434 -0.574 1.00 0.00 H new ATOM 0 HA ILE A 52 6.258 -1.780 -1.673 1.00 0.00 H new ATOM 0 HB ILE A 52 7.700 -1.422 0.189 1.00 0.00 H new ATOM 0 HG12 ILE A 52 5.736 0.635 1.234 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.852 -0.998 1.858 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.328 0.915 -0.241 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.946 0.036 -1.741 1.00 0.00 H new ATOM 0 HG23 ILE A 52 6.767 1.179 -1.055 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.207 0.559 3.222 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.253 -0.631 2.412 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.136 1.028 1.778 1.00 0.00 H new ATOM 374 N ALA A 53 4.076 -2.281 0.661 1.00 0.00 N ATOM 375 CA ALA A 53 3.379 -3.309 1.416 1.00 0.00 C ATOM 376 C ALA A 53 2.747 -4.308 0.445 1.00 0.00 C ATOM 377 O ALA A 53 2.851 -5.517 0.638 1.00 0.00 O ATOM 378 CB ALA A 53 2.345 -2.655 2.334 1.00 0.00 C ATOM 0 H ALA A 53 3.655 -1.353 0.714 1.00 0.00 H new ATOM 0 HA ALA A 53 4.075 -3.859 2.049 1.00 0.00 H new ATOM 0 HB1 ALA A 53 1.822 -3.426 2.900 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.848 -1.976 3.023 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.627 -2.096 1.734 1.00 0.00 H new ATOM 379 N PHE A 54 2.106 -3.763 -0.580 1.00 0.00 N ATOM 380 CA PHE A 54 1.455 -4.591 -1.580 1.00 0.00 C ATOM 381 C PHE A 54 2.486 -5.381 -2.391 1.00 0.00 C ATOM 382 O PHE A 54 2.256 -6.538 -2.737 1.00 0.00 O ATOM 383 CB PHE A 54 0.700 -3.650 -2.519 1.00 0.00 C ATOM 384 CG PHE A 54 -0.171 -4.366 -3.552 1.00 0.00 C ATOM 385 CD1 PHE A 54 -1.177 -5.185 -3.143 1.00 0.00 C ATOM 386 CD2 PHE A 54 0.071 -4.177 -4.939 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.986 -5.850 -4.102 1.00 0.00 C ATOM 388 CE2 PHE A 54 -0.704 -4.814 -5.857 1.00 0.00 C ATOM 389 CZ PHE A 54 -1.754 -5.669 -5.430 1.00 0.00 C ATOM 0 HA PHE A 54 0.787 -5.303 -1.096 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.070 -2.989 -1.924 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.420 -3.020 -3.041 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.361 -5.330 -2.089 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.870 -3.528 -5.264 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.785 -6.499 -3.777 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.521 -4.669 -6.911 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.368 -6.176 -6.160 1.00 0.00 H new ATOM 390 N THR A 55 3.602 -4.722 -2.672 1.00 0.00 N ATOM 391 CA THR A 55 4.669 -5.347 -3.434 1.00 0.00 C ATOM 392 C THR A 55 5.315 -6.473 -2.625 1.00 0.00 C ATOM 393 O THR A 55 5.656 -7.521 -3.172 1.00 0.00 O ATOM 394 CB THR A 55 5.655 -4.255 -3.851 1.00 0.00 C ATOM 395 OG1 THR A 55 4.858 -3.333 -4.591 1.00 0.00 O ATOM 396 CG2 THR A 55 6.686 -4.754 -4.865 1.00 0.00 C ATOM 0 H THR A 55 3.789 -3.761 -2.385 1.00 0.00 H new ATOM 0 HA THR A 55 4.284 -5.819 -4.338 1.00 0.00 H new ATOM 0 HB THR A 55 6.169 -3.873 -2.969 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.635 -2.565 -4.024 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.362 -3.940 -5.128 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.257 -5.574 -4.429 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.175 -5.104 -5.761 1.00 0.00 H new ATOM 397 N MET A 56 5.464 -6.219 -1.332 1.00 0.00 N ATOM 398 CA MET A 56 6.063 -7.197 -0.441 1.00 0.00 C ATOM 399 C MET A 56 5.162 -8.424 -0.289 1.00 0.00 C ATOM 400 O MET A 56 5.647 -9.555 -0.265 1.00 0.00 O ATOM 401 CB MET A 56 6.299 -6.562 0.931 1.00 0.00 C ATOM 402 CG MET A 56 6.990 -7.545 1.878 1.00 0.00 C ATOM 403 SD MET A 56 7.395 -6.729 3.414 1.00 0.00 S ATOM 404 CE MET A 56 8.968 -6.007 2.975 1.00 0.00 C ATOM 0 H MET A 56 5.180 -5.349 -0.881 1.00 0.00 H new ATOM 0 HA MET A 56 7.012 -7.518 -0.870 1.00 0.00 H new ATOM 0 HB2 MET A 56 6.911 -5.666 0.821 1.00 0.00 H new ATOM 0 HB3 MET A 56 5.347 -6.247 1.359 1.00 0.00 H new ATOM 0 HG2 MET A 56 6.338 -8.397 2.070 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.896 -7.935 1.414 1.00 0.00 H new ATOM 0 HE1 MET A 56 9.366 -5.456 3.827 1.00 0.00 H new ATOM 0 HE2 MET A 56 9.665 -6.797 2.695 1.00 0.00 H new ATOM 0 HE3 MET A 56 8.834 -5.327 2.134 1.00 0.00 H new ATOM 405 N TYR A 57 3.867 -8.160 -0.189 1.00 0.00 N ATOM 406 CA TYR A 57 2.894 -9.229 -0.037 1.00 0.00 C ATOM 407 C TYR A 57 2.920 -10.167 -1.245 1.00 0.00 C ATOM 408 O TYR A 57 2.856 -11.385 -1.091 1.00 0.00 O ATOM 409 CB TYR A 57 1.527 -8.546 0.034 1.00 0.00 C ATOM 410 CG TYR A 57 0.347 -9.520 0.051 1.00 0.00 C ATOM 411 CD1 TYR A 57 0.145 -10.324 1.128 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.550 -9.582 -1.074 1.00 0.00 C ATOM 413 CE1 TYR A 57 -0.966 -11.240 1.144 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.600 -10.448 -1.060 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.814 -11.300 0.081 1.00 0.00 C ATOM 416 OH TYR A 57 -2.863 -12.165 0.097 1.00 0.00 O ATOM 0 H TYR A 57 3.469 -7.221 -0.210 1.00 0.00 H new ATOM 0 HA TYR A 57 3.111 -9.824 0.850 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.487 -7.927 0.930 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.421 -7.877 -0.820 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.818 -10.276 1.972 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.390 -8.941 -1.929 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.126 -11.879 1.999 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.272 -10.496 -1.904 1.00 0.00 H new ATOM 417 N LEU A 58 3.014 -9.563 -2.422 1.00 0.00 N ATOM 418 CA LEU A 58 3.049 -10.330 -3.656 1.00 0.00 C ATOM 419 C LEU A 58 4.361 -11.114 -3.727 1.00 0.00 C ATOM 420 O LEU A 58 4.387 -12.244 -4.212 1.00 0.00 O ATOM 421 CB LEU A 58 2.813 -9.417 -4.861 1.00 0.00 C ATOM 422 CG LEU A 58 1.367 -8.918 -4.880 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.227 -7.674 -5.760 1.00 0.00 C ATOM 424 CD2 LEU A 58 0.408 -10.033 -5.304 1.00 0.00 C ATOM 0 H LEU A 58 3.067 -8.552 -2.546 1.00 0.00 H new ATOM 0 HA LEU A 58 2.239 -11.060 -3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.496 -8.569 -4.821 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.029 -9.958 -5.782 1.00 0.00 H new ATOM 0 HG LEU A 58 1.093 -8.626 -3.866 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.189 -7.340 -5.756 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.865 -6.880 -5.372 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.527 -7.914 -6.780 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.613 -9.652 -5.309 1.00 0.00 H new ATOM 0 HD22 LEU A 58 0.671 -10.379 -6.304 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.482 -10.863 -4.602 1.00 0.00 H new ATOM 425 N SER A 59 5.419 -10.483 -3.238 1.00 0.00 N ATOM 426 CA SER A 59 6.730 -11.107 -3.240 1.00 0.00 C ATOM 427 C SER A 59 6.736 -12.317 -2.303 1.00 0.00 C ATOM 428 O SER A 59 7.370 -13.330 -2.595 1.00 0.00 O ATOM 429 CB SER A 59 7.816 -10.111 -2.825 1.00 0.00 C ATOM 430 OG SER A 59 7.856 -8.977 -3.689 1.00 0.00 O ATOM 0 H SER A 59 5.394 -9.545 -2.838 1.00 0.00 H new ATOM 0 HA SER A 59 6.948 -11.439 -4.255 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.635 -9.782 -1.802 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.786 -10.608 -2.833 1.00 0.00 H new ATOM 0 HG SER A 59 6.998 -8.505 -3.649 1.00 0.00 H new ATOM 431 N MET A 60 6.021 -12.172 -1.197 1.00 0.00 N ATOM 432 CA MET A 60 5.935 -13.240 -0.216 1.00 0.00 C ATOM 433 C MET A 60 5.125 -14.420 -0.759 1.00 0.00 C ATOM 434 O MET A 60 5.568 -15.566 -0.689 1.00 0.00 O ATOM 435 CB MET A 60 5.274 -12.712 1.059 1.00 0.00 C ATOM 436 CG MET A 60 6.241 -11.832 1.853 1.00 0.00 C ATOM 437 SD MET A 60 7.361 -12.853 2.798 1.00 0.00 S ATOM 438 CE MET A 60 8.352 -11.589 3.575 1.00 0.00 C ATOM 0 H MET A 60 5.496 -11.331 -0.959 1.00 0.00 H new ATOM 0 HA MET A 60 6.945 -13.586 0.004 1.00 0.00 H new ATOM 0 HB2 MET A 60 4.383 -12.139 0.801 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.947 -13.548 1.677 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.804 -11.192 1.174 1.00 0.00 H new ATOM 0 HG3 MET A 60 5.683 -11.175 2.521 1.00 0.00 H new ATOM 0 HE1 MET A 60 9.108 -12.056 4.207 1.00 0.00 H new ATOM 0 HE2 MET A 60 8.841 -10.988 2.809 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.714 -10.950 4.185 1.00 0.00 H new