USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, 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 Single : A 20 MET CE :methyl 176:sc= -34.7! (180deg=-36.1!) USER MOD Single : A 24 THR OG1 : rot 82:sc= -18.2! 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 55 THR OG1 : rot 99:sc= 1.24 USER MOD Single : A 56 MET CE :methyl 179:sc= 0 (180deg=-0.000632) USER MOD Single : A 59 SER OG : rot 180:sc= 0.0157 USER MOD Single : A 60 MET CE :methyl -131:sc= -13.6! (180deg=-16.3!) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 8 -5.837 -21.596 3.373 1.00 0.00 N ATOM 46 CA PRO A 8 -6.543 -20.380 3.736 1.00 0.00 C ATOM 47 C PRO A 8 -5.562 -19.254 4.070 1.00 0.00 C ATOM 48 O PRO A 8 -5.902 -18.077 3.963 1.00 0.00 O ATOM 49 CB PRO A 8 -7.421 -20.772 4.914 1.00 0.00 C ATOM 50 CG PRO A 8 -6.818 -22.049 5.477 1.00 0.00 C ATOM 51 CD PRO A 8 -6.012 -22.712 4.371 1.00 0.00 C ATOM 0 HA PRO A 8 -7.147 -19.985 2.919 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.439 -19.984 5.667 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.451 -20.933 4.597 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.180 -21.825 6.332 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.603 -22.718 5.831 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.054 -23.083 4.735 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.540 -23.562 3.939 1.00 0.00 H new ATOM 52 N GLU A 9 -4.364 -19.655 4.470 1.00 0.00 N ATOM 53 CA GLU A 9 -3.332 -18.695 4.821 1.00 0.00 C ATOM 54 C GLU A 9 -2.873 -17.932 3.576 1.00 0.00 C ATOM 55 O GLU A 9 -2.554 -16.746 3.653 1.00 0.00 O ATOM 56 CB GLU A 9 -2.152 -19.386 5.509 1.00 0.00 C ATOM 57 CG GLU A 9 -2.512 -19.784 6.942 1.00 0.00 C ATOM 58 CD GLU A 9 -3.382 -21.042 6.960 1.00 0.00 C ATOM 59 OE1 GLU A 9 -3.476 -21.744 5.941 1.00 0.00 O ATOM 60 OE2 GLU A 9 -3.994 -21.358 7.991 1.00 0.00 O ATOM 0 H GLU A 9 -4.085 -20.632 4.559 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.752 -17.979 5.527 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.864 -20.272 4.943 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.290 -18.719 5.518 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.601 -19.959 7.514 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.041 -18.965 7.429 1.00 0.00 H new ATOM 61 N TRP A 10 -2.851 -18.643 2.459 1.00 0.00 N ATOM 62 CA TRP A 10 -2.437 -18.048 1.200 1.00 0.00 C ATOM 63 C TRP A 10 -3.493 -17.022 0.791 1.00 0.00 C ATOM 64 O TRP A 10 -3.161 -15.955 0.276 1.00 0.00 O ATOM 65 CB TRP A 10 -2.202 -19.123 0.137 1.00 0.00 C ATOM 66 CG TRP A 10 -1.510 -18.608 -1.127 1.00 0.00 C ATOM 67 CD1 TRP A 10 -0.210 -18.691 -1.447 1.00 0.00 C ATOM 68 CD2 TRP A 10 -2.091 -17.932 -2.233 1.00 0.00 C ATOM 69 NE1 TRP A 10 0.045 -18.111 -2.674 1.00 0.00 N ATOM 70 CE2 TRP A 10 -1.163 -17.630 -3.166 1.00 0.00 C ATOM 71 CE3 TRP A 10 -3.441 -17.576 -2.429 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -1.431 -16.965 -4.368 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -3.708 -16.910 -3.632 1.00 0.00 C ATOM 74 CH2 TRP A 10 -2.753 -16.599 -4.592 1.00 0.00 C ATOM 0 H TRP A 10 -3.113 -19.627 2.399 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.481 -17.536 1.311 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.599 -19.921 0.569 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.161 -19.562 -0.139 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.542 -19.153 -0.824 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.953 -18.047 -3.135 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.211 -17.800 -1.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.652 -16.748 -5.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.729 -16.617 -3.827 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.033 -16.081 -5.497 1.00 0.00 H new ATOM 75 N ILE A 11 -4.745 -17.379 1.035 1.00 0.00 N ATOM 76 CA ILE A 11 -5.853 -16.504 0.698 1.00 0.00 C ATOM 77 C ILE A 11 -5.807 -15.262 1.593 1.00 0.00 C ATOM 78 O ILE A 11 -6.118 -14.159 1.145 1.00 0.00 O ATOM 79 CB ILE A 11 -7.180 -17.262 0.770 1.00 0.00 C ATOM 80 CG1 ILE A 11 -7.279 -18.301 -0.348 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.366 -16.297 0.764 1.00 0.00 C ATOM 82 CD1 ILE A 11 -7.735 -17.654 -1.659 1.00 0.00 C ATOM 0 H ILE A 11 -5.016 -18.264 1.463 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.765 -16.161 -0.333 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.213 -17.803 1.716 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.310 -18.779 -0.492 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.981 -19.084 -0.061 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.296 -16.863 0.816 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.298 -15.631 1.624 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.351 -15.708 -0.153 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.797 -18.414 -2.438 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.715 -17.198 -1.518 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.018 -16.889 -1.956 1.00 0.00 H new ATOM 83 N TRP A 12 -5.415 -15.485 2.837 1.00 0.00 N ATOM 84 CA TRP A 12 -5.323 -14.398 3.799 1.00 0.00 C ATOM 85 C TRP A 12 -4.189 -13.471 3.357 1.00 0.00 C ATOM 86 O TRP A 12 -4.274 -12.256 3.530 1.00 0.00 O ATOM 87 CB TRP A 12 -5.137 -14.936 5.218 1.00 0.00 C ATOM 88 CG TRP A 12 -4.997 -13.847 6.283 1.00 0.00 C ATOM 89 CD1 TRP A 12 -3.893 -13.481 6.948 1.00 0.00 C ATOM 90 CD2 TRP A 12 -6.005 -12.990 6.800 1.00 0.00 C ATOM 91 NE1 TRP A 12 -4.154 -12.456 7.835 1.00 0.00 N ATOM 92 CE2 TRP A 12 -5.505 -12.150 7.733 1.00 0.00 C ATOM 93 CE3 TRP A 12 -7.371 -12.937 6.453 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -6.255 -11.189 8.420 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -8.120 -11.976 7.141 1.00 0.00 C ATOM 96 CH2 TRP A 12 -7.606 -11.113 8.102 1.00 0.00 C ATOM 0 H TRP A 12 -5.157 -16.402 3.203 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.250 -13.826 3.825 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.988 -15.569 5.470 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.250 -15.569 5.242 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -2.921 -13.931 6.808 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.478 -12.006 8.452 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.807 -13.590 5.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.808 -10.540 9.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.172 -11.899 6.909 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.246 -10.395 8.594 1.00 0.00 H new ATOM 97 N LEU A 13 -3.155 -14.079 2.794 1.00 0.00 N ATOM 98 CA LEU A 13 -2.007 -13.323 2.325 1.00 0.00 C ATOM 99 C LEU A 13 -2.424 -12.453 1.138 1.00 0.00 C ATOM 100 O LEU A 13 -2.110 -11.266 1.093 1.00 0.00 O ATOM 101 CB LEU A 13 -0.837 -14.260 2.020 1.00 0.00 C ATOM 102 CG LEU A 13 0.492 -13.595 2.387 1.00 0.00 C ATOM 103 CD1 LEU A 13 1.650 -14.590 2.281 1.00 0.00 C ATOM 104 CD2 LEU A 13 0.731 -12.344 1.541 1.00 0.00 C ATOM 0 H LEU A 13 -3.089 -15.087 2.652 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.651 -12.649 3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.952 -15.189 2.579 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.839 -14.522 0.962 1.00 0.00 H new ATOM 0 HG LEU A 13 0.438 -13.274 3.427 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.583 -14.092 2.547 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.477 -15.424 2.961 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.716 -14.963 1.259 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.682 -11.891 1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.757 -12.618 0.486 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.075 -11.630 1.711 1.00 0.00 H new ATOM 105 N ALA A 14 -3.124 -13.080 0.203 1.00 0.00 N ATOM 106 CA ALA A 14 -3.588 -12.378 -0.981 1.00 0.00 C ATOM 107 C ALA A 14 -4.532 -11.250 -0.564 1.00 0.00 C ATOM 108 O ALA A 14 -4.509 -10.168 -1.151 1.00 0.00 O ATOM 109 CB ALA A 14 -4.252 -13.372 -1.936 1.00 0.00 C ATOM 0 H ALA A 14 -3.381 -14.066 0.242 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.750 -11.926 -1.512 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.600 -12.846 -2.825 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.530 -14.135 -2.226 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.099 -13.844 -1.439 1.00 0.00 H new ATOM 110 N LEU A 15 -5.340 -11.539 0.445 1.00 0.00 N ATOM 111 CA LEU A 15 -6.290 -10.563 0.948 1.00 0.00 C ATOM 112 C LEU A 15 -5.528 -9.381 1.553 1.00 0.00 C ATOM 113 O LEU A 15 -5.910 -8.227 1.361 1.00 0.00 O ATOM 114 CB LEU A 15 -7.274 -11.221 1.917 1.00 0.00 C ATOM 115 CG LEU A 15 -8.327 -10.212 2.379 1.00 0.00 C ATOM 116 CD1 LEU A 15 -9.733 -10.812 2.302 1.00 0.00 C ATOM 117 CD2 LEU A 15 -8.004 -9.684 3.779 1.00 0.00 C ATOM 0 H LEU A 15 -5.356 -12.437 0.928 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.898 -10.169 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.761 -12.067 1.432 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.736 -11.615 2.779 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.304 -9.359 1.700 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.462 -10.074 2.636 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.951 -11.098 1.273 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.788 -11.692 2.942 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -8.768 -8.969 4.083 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.982 -10.514 4.485 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.031 -9.193 3.767 1.00 0.00 H new ATOM 118 N GLY A 16 -4.466 -9.710 2.273 1.00 0.00 N ATOM 119 CA GLY A 16 -3.647 -8.691 2.908 1.00 0.00 C ATOM 120 C GLY A 16 -2.975 -7.798 1.863 1.00 0.00 C ATOM 121 O GLY A 16 -2.926 -6.579 2.022 1.00 0.00 O ATOM 0 H GLY A 16 -4.153 -10.668 2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.265 -8.082 3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.887 -9.165 3.529 1.00 0.00 H new ATOM 122 N THR A 17 -2.473 -8.439 0.817 1.00 0.00 N ATOM 123 CA THR A 17 -1.807 -7.718 -0.253 1.00 0.00 C ATOM 124 C THR A 17 -2.802 -6.823 -0.995 1.00 0.00 C ATOM 125 O THR A 17 -2.459 -5.716 -1.409 1.00 0.00 O ATOM 126 CB THR A 17 -1.120 -8.743 -1.158 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.334 -9.525 -0.262 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.094 -8.103 -2.095 1.00 0.00 C ATOM 0 H THR A 17 -2.515 -9.450 0.689 1.00 0.00 H new ATOM 0 HA THR A 17 -1.044 -7.046 0.139 1.00 0.00 H new ATOM 0 HB THR A 17 -1.871 -9.267 -1.748 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.364 -8.874 -2.715 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.590 -7.372 -2.733 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.677 -7.606 -1.506 1.00 0.00 H new ATOM 129 N ALA A 18 -4.016 -7.335 -1.141 1.00 0.00 N ATOM 130 CA ALA A 18 -5.063 -6.597 -1.824 1.00 0.00 C ATOM 131 C ALA A 18 -5.485 -5.405 -0.965 1.00 0.00 C ATOM 132 O ALA A 18 -5.760 -4.325 -1.487 1.00 0.00 O ATOM 133 CB ALA A 18 -6.231 -7.535 -2.132 1.00 0.00 C ATOM 0 H ALA A 18 -4.297 -8.253 -0.797 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.699 -6.206 -2.774 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.017 -6.981 -2.645 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.886 -8.349 -2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.624 -7.945 -1.201 1.00 0.00 H new ATOM 134 N LEU A 19 -5.521 -5.639 0.339 1.00 0.00 N ATOM 135 CA LEU A 19 -5.905 -4.595 1.275 1.00 0.00 C ATOM 136 C LEU A 19 -4.862 -3.476 1.242 1.00 0.00 C ATOM 137 O LEU A 19 -5.212 -2.298 1.223 1.00 0.00 O ATOM 138 CB LEU A 19 -6.128 -5.184 2.670 1.00 0.00 C ATOM 139 CG LEU A 19 -6.634 -4.108 3.632 1.00 0.00 C ATOM 140 CD1 LEU A 19 -7.834 -4.612 4.437 1.00 0.00 C ATOM 141 CD2 LEU A 19 -5.507 -3.605 4.536 1.00 0.00 C ATOM 0 H LEU A 19 -5.291 -6.535 0.769 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.857 -4.153 0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.849 -6.000 2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.196 -5.607 3.046 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.976 -3.257 3.043 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.174 -3.828 5.113 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.642 -4.880 3.756 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.542 -5.488 5.016 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.895 -2.841 5.210 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.110 -4.436 5.119 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.712 -3.179 3.924 1.00 0.00 H new ATOM 142 N MET A 20 -3.602 -3.885 1.235 1.00 0.00 N ATOM 143 CA MET A 20 -2.506 -2.933 1.204 1.00 0.00 C ATOM 144 C MET A 20 -2.516 -2.127 -0.098 1.00 0.00 C ATOM 145 O MET A 20 -2.363 -0.907 -0.079 1.00 0.00 O ATOM 146 CB MET A 20 -1.176 -3.677 1.333 1.00 0.00 C ATOM 147 CG MET A 20 -0.947 -4.146 2.771 1.00 0.00 C ATOM 148 SD MET A 20 0.349 -5.371 2.815 1.00 0.00 S ATOM 149 CE MET A 20 1.782 -4.313 2.699 1.00 0.00 C ATOM 0 H MET A 20 -3.316 -4.864 1.250 1.00 0.00 H new ATOM 0 HA MET A 20 -2.627 -2.243 2.039 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.169 -4.535 0.661 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.359 -3.025 1.025 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.678 -3.298 3.400 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.868 -4.565 3.177 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.687 -4.915 2.784 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.778 -3.799 1.738 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.758 -3.578 3.504 1.00 0.00 H new ATOM 150 N GLY A 21 -2.698 -2.844 -1.197 1.00 0.00 N ATOM 151 CA GLY A 21 -2.731 -2.213 -2.505 1.00 0.00 C ATOM 152 C GLY A 21 -3.913 -1.247 -2.620 1.00 0.00 C ATOM 153 O GLY A 21 -3.804 -0.200 -3.257 1.00 0.00 O ATOM 0 H GLY A 21 -2.824 -3.856 -1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.799 -1.674 -2.676 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.805 -2.977 -3.279 1.00 0.00 H new ATOM 154 N LEU A 22 -5.013 -1.633 -1.991 1.00 0.00 N ATOM 155 CA LEU A 22 -6.214 -0.815 -2.014 1.00 0.00 C ATOM 156 C LEU A 22 -5.943 0.501 -1.283 1.00 0.00 C ATOM 157 O LEU A 22 -6.239 1.576 -1.801 1.00 0.00 O ATOM 158 CB LEU A 22 -7.405 -1.595 -1.454 1.00 0.00 C ATOM 159 CG LEU A 22 -8.653 -0.712 -1.415 1.00 0.00 C ATOM 160 CD1 LEU A 22 -9.836 -1.405 -2.096 1.00 0.00 C ATOM 161 CD2 LEU A 22 -8.983 -0.290 0.018 1.00 0.00 C ATOM 0 H LEU A 22 -5.098 -2.501 -1.462 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.482 -0.562 -3.040 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.594 -2.474 -2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.174 -1.953 -0.451 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.445 0.198 -1.978 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.711 -0.756 -2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.587 -1.612 -3.137 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.054 -2.341 -1.582 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.875 0.337 0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.164 -1.177 0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.146 0.271 0.434 1.00 0.00 H new ATOM 162 N GLY A 23 -5.382 0.373 -0.089 1.00 0.00 N ATOM 163 CA GLY A 23 -5.068 1.539 0.719 1.00 0.00 C ATOM 164 C GLY A 23 -4.061 2.444 0.007 1.00 0.00 C ATOM 165 O GLY A 23 -4.177 3.667 0.058 1.00 0.00 O ATOM 0 H GLY A 23 -5.137 -0.520 0.338 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.980 2.098 0.928 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.662 1.222 1.679 1.00 0.00 H new ATOM 166 N THR A 24 -3.095 1.807 -0.640 1.00 0.00 N ATOM 167 CA THR A 24 -2.069 2.539 -1.362 1.00 0.00 C ATOM 168 C THR A 24 -2.677 3.272 -2.559 1.00 0.00 C ATOM 169 O THR A 24 -2.238 4.366 -2.911 1.00 0.00 O ATOM 170 CB THR A 24 -0.966 1.552 -1.749 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.537 1.006 -0.504 1.00 0.00 O ATOM 172 CG2 THR A 24 0.278 2.250 -2.299 1.00 0.00 C ATOM 0 H THR A 24 -3.002 0.792 -0.679 1.00 0.00 H new ATOM 0 HA THR A 24 -1.625 3.315 -0.738 1.00 0.00 H new ATOM 0 HB THR A 24 -1.348 0.854 -2.494 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.151 0.293 -0.230 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.029 1.504 -2.558 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.012 2.821 -3.189 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.681 2.924 -1.543 1.00 0.00 H new ATOM 173 N LEU A 25 -3.679 2.639 -3.152 1.00 0.00 N ATOM 174 CA LEU A 25 -4.353 3.216 -4.303 1.00 0.00 C ATOM 175 C LEU A 25 -5.013 4.533 -3.894 1.00 0.00 C ATOM 176 O LEU A 25 -4.783 5.567 -4.517 1.00 0.00 O ATOM 177 CB LEU A 25 -5.323 2.206 -4.917 1.00 0.00 C ATOM 178 CG LEU A 25 -5.909 2.751 -6.221 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.963 2.498 -7.397 1.00 0.00 C ATOM 180 CD2 LEU A 25 -7.306 2.181 -6.476 1.00 0.00 C ATOM 0 H LEU A 25 -4.040 1.732 -2.857 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.634 3.450 -5.088 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.806 1.266 -5.109 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.126 1.990 -4.213 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.016 3.831 -6.121 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.404 2.895 -8.311 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.010 2.992 -7.210 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.800 1.426 -7.509 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.699 2.585 -7.409 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.248 1.095 -6.546 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.967 2.457 -5.654 1.00 0.00 H new ATOM 181 N TYR A 26 -5.823 4.452 -2.848 1.00 0.00 N ATOM 182 CA TYR A 26 -6.519 5.625 -2.348 1.00 0.00 C ATOM 183 C TYR A 26 -5.530 6.694 -1.881 1.00 0.00 C ATOM 184 O TYR A 26 -5.772 7.887 -2.053 1.00 0.00 O ATOM 185 CB TYR A 26 -7.340 5.149 -1.147 1.00 0.00 C ATOM 186 CG TYR A 26 -8.750 4.674 -1.505 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.671 5.565 -1.961 1.00 0.00 C ATOM 188 CD2 TYR A 26 -9.101 3.286 -1.360 1.00 0.00 C ATOM 189 CE1 TYR A 26 -10.999 5.117 -2.299 1.00 0.00 C ATOM 190 CE2 TYR A 26 -10.353 2.863 -1.680 1.00 0.00 C ATOM 191 CZ TYR A 26 -11.330 3.806 -2.162 1.00 0.00 C ATOM 192 OH TYR A 26 -12.582 3.383 -2.480 1.00 0.00 O ATOM 0 H TYR A 26 -6.013 3.592 -2.333 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.137 6.065 -3.130 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.807 4.335 -0.656 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -7.414 5.963 -0.425 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.408 6.607 -2.070 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.369 2.580 -0.997 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.731 5.824 -2.661 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -10.615 1.821 -1.573 1.00 0.00 H new ATOM 0 HH TYR A 26 -12.650 2.418 -2.325 1.00 0.00 H new ATOM 193 N PHE A 27 -4.434 6.226 -1.301 1.00 0.00 N ATOM 194 CA PHE A 27 -3.405 7.127 -0.808 1.00 0.00 C ATOM 195 C PHE A 27 -2.772 7.917 -1.957 1.00 0.00 C ATOM 196 O PHE A 27 -2.442 9.091 -1.798 1.00 0.00 O ATOM 197 CB PHE A 27 -2.331 6.261 -0.148 1.00 0.00 C ATOM 198 CG PHE A 27 -1.147 7.055 0.408 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.257 7.686 1.609 1.00 0.00 C ATOM 200 CD2 PHE A 27 0.065 7.132 -0.327 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.159 8.423 2.126 1.00 0.00 C ATOM 202 CE2 PHE A 27 1.116 7.836 0.169 1.00 0.00 C ATOM 203 CZ PHE A 27 1.003 8.497 1.420 1.00 0.00 C ATOM 0 H PHE A 27 -4.236 5.235 -1.161 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.839 7.840 -0.108 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.786 5.691 0.662 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.962 5.540 -0.877 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.179 7.626 2.168 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.152 6.631 -1.280 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.245 8.925 3.079 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.039 7.893 -0.389 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.838 9.058 1.812 1.00 0.00 H new ATOM 204 N LEU A 28 -2.623 7.240 -3.086 1.00 0.00 N ATOM 205 CA LEU A 28 -2.036 7.863 -4.260 1.00 0.00 C ATOM 206 C LEU A 28 -3.024 8.875 -4.843 1.00 0.00 C ATOM 207 O LEU A 28 -2.629 9.960 -5.270 1.00 0.00 O ATOM 208 CB LEU A 28 -1.584 6.799 -5.263 1.00 0.00 C ATOM 209 CG LEU A 28 -0.322 6.093 -4.762 1.00 0.00 C ATOM 210 CD1 LEU A 28 -0.169 4.717 -5.413 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.915 6.968 -4.967 1.00 0.00 C ATOM 0 H LEU A 28 -2.899 6.266 -3.213 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.136 8.415 -3.988 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.381 6.070 -5.413 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.389 7.262 -6.230 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.424 5.931 -3.689 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.735 4.237 -5.040 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.034 4.101 -5.169 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.099 4.832 -6.495 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.797 6.442 -4.602 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.035 7.185 -6.028 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.796 7.901 -4.417 1.00 0.00 H new ATOM 212 N VAL A 29 -4.291 8.485 -4.843 1.00 0.00 N ATOM 213 CA VAL A 29 -5.339 9.346 -5.365 1.00 0.00 C ATOM 214 C VAL A 29 -5.439 10.605 -4.501 1.00 0.00 C ATOM 215 O VAL A 29 -5.644 11.701 -5.018 1.00 0.00 O ATOM 216 CB VAL A 29 -6.657 8.573 -5.450 1.00 0.00 C ATOM 217 CG1 VAL A 29 -7.836 9.522 -5.665 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.599 7.510 -6.548 1.00 0.00 C ATOM 0 H VAL A 29 -4.615 7.585 -4.490 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.099 9.667 -6.379 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.809 8.063 -4.499 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.760 8.947 -5.722 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.895 10.223 -4.832 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.694 10.074 -6.594 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.548 6.975 -6.587 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.413 7.989 -7.509 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.795 6.807 -6.331 1.00 0.00 H new ATOM 219 N LYS A 30 -5.287 10.404 -3.200 1.00 0.00 N ATOM 220 CA LYS A 30 -5.357 11.510 -2.260 1.00 0.00 C ATOM 221 C LYS A 30 -4.082 12.349 -2.369 1.00 0.00 C ATOM 222 O LYS A 30 -4.115 13.561 -2.173 1.00 0.00 O ATOM 223 CB LYS A 30 -5.634 10.993 -0.847 1.00 0.00 C ATOM 224 CG LYS A 30 -7.067 10.472 -0.724 1.00 0.00 C ATOM 225 CD LYS A 30 -7.250 9.676 0.570 1.00 0.00 C ATOM 226 CE LYS A 30 -8.614 8.979 0.595 1.00 0.00 C ATOM 227 NZ LYS A 30 -9.694 9.962 0.828 1.00 0.00 N ATOM 0 H LYS A 30 -5.116 9.493 -2.775 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.192 12.167 -2.505 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.932 10.196 -0.604 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.471 11.793 -0.125 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.765 11.309 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.303 9.841 -1.580 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.456 8.934 0.661 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.162 10.343 1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.782 8.462 -0.350 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.628 8.222 1.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.612 9.473 0.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.541 10.436 1.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.690 10.669 0.065 1.00 0.00 H new ATOM 228 N GLY A 31 -2.990 11.668 -2.681 1.00 0.00 N ATOM 229 CA GLY A 31 -1.706 12.336 -2.819 1.00 0.00 C ATOM 230 C GLY A 31 -1.717 13.307 -4.000 1.00 0.00 C ATOM 231 O GLY A 31 -1.248 14.439 -3.884 1.00 0.00 O ATOM 0 H GLY A 31 -2.967 10.661 -2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.473 12.876 -1.902 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.920 11.594 -2.961 1.00 0.00 H new ATOM 232 N MET A 32 -2.259 12.831 -5.113 1.00 0.00 N ATOM 233 CA MET A 32 -2.338 13.644 -6.314 1.00 0.00 C ATOM 234 C MET A 32 -3.491 14.644 -6.226 1.00 0.00 C ATOM 235 O MET A 32 -3.412 15.741 -6.776 1.00 0.00 O ATOM 236 CB MET A 32 -2.539 12.739 -7.531 1.00 0.00 C ATOM 237 CG MET A 32 -1.288 11.903 -7.806 1.00 0.00 C ATOM 238 SD MET A 32 -1.512 10.939 -9.292 1.00 0.00 S ATOM 239 CE MET A 32 -2.412 9.549 -8.628 1.00 0.00 C ATOM 0 H MET A 32 -2.647 11.893 -5.207 1.00 0.00 H new ATOM 0 HA MET A 32 -1.406 14.201 -6.414 1.00 0.00 H new ATOM 0 HB2 MET A 32 -3.391 12.080 -7.362 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.774 13.346 -8.405 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.421 12.555 -7.913 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.088 11.243 -6.961 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.635 8.844 -9.429 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.808 9.055 -7.867 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.344 9.898 -8.182 1.00 0.00 H new ATOM 312 N ALA A 44 4.868 11.371 0.162 1.00 0.00 N ATOM 313 CA ALA A 44 5.294 10.381 -0.811 1.00 0.00 C ATOM 314 C ALA A 44 5.657 9.082 -0.085 1.00 0.00 C ATOM 315 O ALA A 44 5.254 8.000 -0.506 1.00 0.00 O ATOM 316 CB ALA A 44 6.460 10.936 -1.629 1.00 0.00 C ATOM 0 HA ALA A 44 4.486 10.156 -1.507 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.779 10.192 -2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.143 11.841 -2.148 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.291 11.172 -0.964 1.00 0.00 H new ATOM 317 N ILE A 45 6.412 9.236 0.993 1.00 0.00 N ATOM 318 CA ILE A 45 6.833 8.091 1.780 1.00 0.00 C ATOM 319 C ILE A 45 5.600 7.401 2.371 1.00 0.00 C ATOM 320 O ILE A 45 5.535 6.174 2.422 1.00 0.00 O ATOM 321 CB ILE A 45 7.862 8.512 2.830 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.286 8.306 2.315 1.00 0.00 C ATOM 323 CG2 ILE A 45 7.621 7.786 4.156 1.00 0.00 C ATOM 324 CD1 ILE A 45 9.600 9.273 1.171 1.00 0.00 C ATOM 0 H ILE A 45 6.743 10.137 1.339 1.00 0.00 H new ATOM 0 HA ILE A 45 7.336 7.360 1.148 1.00 0.00 H new ATOM 0 HB ILE A 45 7.740 9.578 3.020 1.00 0.00 H new ATOM 0 HG12 ILE A 45 9.996 8.456 3.128 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.407 7.279 1.971 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.366 8.103 4.885 1.00 0.00 H new ATOM 0 HG22 ILE A 45 6.625 8.027 4.527 1.00 0.00 H new ATOM 0 HG23 ILE A 45 7.700 6.710 4.001 1.00 0.00 H new ATOM 0 HD11 ILE A 45 10.619 9.106 0.823 1.00 0.00 H new ATOM 0 HD12 ILE A 45 8.903 9.104 0.350 1.00 0.00 H new ATOM 0 HD13 ILE A 45 9.501 10.299 1.525 1.00 0.00 H new ATOM 325 N THR A 46 4.652 8.221 2.800 1.00 0.00 N ATOM 326 CA THR A 46 3.426 7.706 3.384 1.00 0.00 C ATOM 327 C THR A 46 2.588 6.994 2.321 1.00 0.00 C ATOM 328 O THR A 46 1.788 6.115 2.642 1.00 0.00 O ATOM 329 CB THR A 46 2.695 8.872 4.052 1.00 0.00 C ATOM 330 OG1 THR A 46 3.659 9.417 4.953 1.00 0.00 O ATOM 331 CG2 THR A 46 1.558 8.406 4.965 1.00 0.00 C ATOM 0 H THR A 46 4.708 9.238 2.755 1.00 0.00 H new ATOM 0 HA THR A 46 3.635 6.955 4.146 1.00 0.00 H new ATOM 0 HB THR A 46 2.297 9.536 3.285 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.268 10.180 5.428 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.073 9.273 5.413 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.829 7.844 4.381 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.961 7.768 5.752 1.00 0.00 H new ATOM 332 N THR A 47 2.795 7.400 1.079 1.00 0.00 N ATOM 333 CA THR A 47 2.070 6.812 -0.035 1.00 0.00 C ATOM 334 C THR A 47 2.866 5.657 -0.642 1.00 0.00 C ATOM 335 O THR A 47 2.359 4.927 -1.492 1.00 0.00 O ATOM 336 CB THR A 47 1.754 7.926 -1.035 1.00 0.00 C ATOM 337 OG1 THR A 47 1.055 8.900 -0.262 1.00 0.00 O ATOM 338 CG2 THR A 47 0.738 7.490 -2.094 1.00 0.00 C ATOM 0 H THR A 47 3.456 8.131 0.818 1.00 0.00 H new ATOM 0 HA THR A 47 1.127 6.375 0.295 1.00 0.00 H new ATOM 0 HB THR A 47 2.674 8.247 -1.524 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.549 8.317 -2.779 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.135 6.641 -2.651 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.194 7.201 -1.607 1.00 0.00 H new ATOM 339 N LEU A 48 4.103 5.528 -0.186 1.00 0.00 N ATOM 340 CA LEU A 48 4.976 4.475 -0.672 1.00 0.00 C ATOM 341 C LEU A 48 5.039 3.349 0.362 1.00 0.00 C ATOM 342 O LEU A 48 5.611 2.295 0.102 1.00 0.00 O ATOM 343 CB LEU A 48 6.349 5.045 -1.041 1.00 0.00 C ATOM 344 CG LEU A 48 7.074 4.108 -2.013 1.00 0.00 C ATOM 345 CD1 LEU A 48 6.681 4.409 -3.458 1.00 0.00 C ATOM 346 CD2 LEU A 48 8.587 4.171 -1.802 1.00 0.00 C ATOM 0 H LEU A 48 4.522 6.137 0.517 1.00 0.00 H new ATOM 0 HA LEU A 48 4.575 4.044 -1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.231 6.029 -1.495 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.948 5.179 -0.140 1.00 0.00 H new ATOM 0 HG LEU A 48 6.762 3.085 -1.804 1.00 0.00 H new ATOM 0 HD11 LEU A 48 7.209 3.730 -4.128 1.00 0.00 H new ATOM 0 HD12 LEU A 48 5.606 4.274 -3.578 1.00 0.00 H new ATOM 0 HD13 LEU A 48 6.947 5.438 -3.701 1.00 0.00 H new ATOM 0 HD21 LEU A 48 9.080 3.498 -2.503 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.936 5.190 -1.971 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.825 3.870 -0.782 1.00 0.00 H new ATOM 347 N VAL A 49 4.436 3.612 1.513 1.00 0.00 N ATOM 348 CA VAL A 49 4.414 2.637 2.589 1.00 0.00 C ATOM 349 C VAL A 49 3.607 1.415 2.144 1.00 0.00 C ATOM 350 O VAL A 49 4.068 0.283 2.271 1.00 0.00 O ATOM 351 CB VAL A 49 3.875 3.277 3.868 1.00 0.00 C ATOM 352 CG1 VAL A 49 3.010 2.290 4.652 1.00 0.00 C ATOM 353 CG2 VAL A 49 5.014 3.814 4.734 1.00 0.00 C ATOM 0 H VAL A 49 3.958 4.488 1.723 1.00 0.00 H new ATOM 0 HA VAL A 49 5.424 2.296 2.817 1.00 0.00 H new ATOM 0 HB VAL A 49 3.246 4.120 3.581 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.639 2.771 5.557 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.167 1.976 4.036 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.606 1.418 4.922 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.603 4.264 5.638 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.680 2.996 5.007 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.572 4.566 4.176 1.00 0.00 H new ATOM 354 N PRO A 50 2.382 1.695 1.620 1.00 0.00 N ATOM 355 CA PRO A 50 1.506 0.631 1.156 1.00 0.00 C ATOM 356 C PRO A 50 1.990 0.068 -0.182 1.00 0.00 C ATOM 357 O PRO A 50 1.550 -1.001 -0.603 1.00 0.00 O ATOM 358 CB PRO A 50 0.131 1.270 1.069 1.00 0.00 C ATOM 359 CG PRO A 50 0.366 2.771 1.038 1.00 0.00 C ATOM 360 CD PRO A 50 1.807 3.026 1.454 1.00 0.00 C ATOM 0 HA PRO A 50 1.491 -0.228 1.827 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.397 0.939 0.174 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.484 0.989 1.924 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.182 3.166 0.039 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.322 3.279 1.714 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.343 3.598 0.697 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.857 3.598 2.380 1.00 0.00 H new ATOM 361 N ALA A 51 2.887 0.811 -0.810 1.00 0.00 N ATOM 362 CA ALA A 51 3.436 0.397 -2.093 1.00 0.00 C ATOM 363 C ALA A 51 4.412 -0.761 -1.874 1.00 0.00 C ATOM 364 O ALA A 51 4.311 -1.794 -2.534 1.00 0.00 O ATOM 365 CB ALA A 51 4.096 1.594 -2.777 1.00 0.00 C ATOM 0 H ALA A 51 3.249 1.697 -0.457 1.00 0.00 H new ATOM 0 HA ALA A 51 2.644 0.042 -2.753 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.507 1.283 -3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.354 2.377 -2.936 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.898 1.977 -2.146 1.00 0.00 H new ATOM 366 N ILE A 52 5.335 -0.550 -0.948 1.00 0.00 N ATOM 367 CA ILE A 52 6.328 -1.561 -0.636 1.00 0.00 C ATOM 368 C ILE A 52 5.656 -2.717 0.110 1.00 0.00 C ATOM 369 O ILE A 52 6.082 -3.863 -0.007 1.00 0.00 O ATOM 370 CB ILE A 52 7.503 -0.942 0.125 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.069 -0.463 1.510 1.00 0.00 C ATOM 372 CG2 ILE A 52 8.156 0.175 -0.693 1.00 0.00 C ATOM 373 CD1 ILE A 52 8.277 -0.022 2.340 1.00 0.00 C ATOM 0 H ILE A 52 5.415 0.308 -0.403 1.00 0.00 H new ATOM 0 HA ILE A 52 6.751 -1.973 -1.552 1.00 0.00 H new ATOM 0 HB ILE A 52 8.258 -1.713 0.276 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.370 0.367 1.409 1.00 0.00 H new ATOM 0 HG13 ILE A 52 6.541 -1.264 2.027 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.988 0.599 -0.131 1.00 0.00 H new ATOM 0 HG22 ILE A 52 8.524 -0.231 -1.635 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.421 0.954 -0.896 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.941 0.314 3.321 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.962 -0.861 2.459 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.789 0.795 1.832 1.00 0.00 H new ATOM 374 N ALA A 53 4.620 -2.373 0.857 1.00 0.00 N ATOM 375 CA ALA A 53 3.882 -3.367 1.619 1.00 0.00 C ATOM 376 C ALA A 53 3.187 -4.330 0.655 1.00 0.00 C ATOM 377 O ALA A 53 3.235 -5.546 0.846 1.00 0.00 O ATOM 378 CB ALA A 53 2.895 -2.667 2.555 1.00 0.00 C ATOM 0 H ALA A 53 4.272 -1.419 0.952 1.00 0.00 H new ATOM 0 HA ALA A 53 4.560 -3.953 2.240 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.343 -3.414 3.125 1.00 0.00 H new ATOM 0 HB2 ALA A 53 3.441 -2.018 3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.197 -2.070 1.968 1.00 0.00 H new ATOM 379 N PHE A 54 2.558 -3.754 -0.355 1.00 0.00 N ATOM 380 CA PHE A 54 1.852 -4.547 -1.348 1.00 0.00 C ATOM 381 C PHE A 54 2.832 -5.365 -2.192 1.00 0.00 C ATOM 382 O PHE A 54 2.546 -6.507 -2.551 1.00 0.00 O ATOM 383 CB PHE A 54 1.109 -3.568 -2.260 1.00 0.00 C ATOM 384 CG PHE A 54 0.438 -4.226 -3.468 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.763 -4.848 -3.319 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.069 -4.188 -4.740 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.387 -5.460 -4.439 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.468 -4.774 -5.810 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.784 -5.424 -5.657 1.00 0.00 C ATOM 0 H PHE A 54 2.521 -2.746 -0.509 1.00 0.00 H new ATOM 0 HA PHE A 54 1.170 -5.239 -0.854 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.350 -3.048 -1.675 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.811 -2.814 -2.614 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.241 -4.876 -2.351 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.023 -3.695 -4.857 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.340 -5.954 -4.323 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.945 -4.745 -6.779 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.258 -5.890 -6.508 1.00 0.00 H new ATOM 390 N THR A 55 3.970 -4.751 -2.484 1.00 0.00 N ATOM 391 CA THR A 55 4.992 -5.406 -3.279 1.00 0.00 C ATOM 392 C THR A 55 5.510 -6.652 -2.556 1.00 0.00 C ATOM 393 O THR A 55 5.691 -7.702 -3.171 1.00 0.00 O ATOM 394 CB THR A 55 6.086 -4.381 -3.584 1.00 0.00 C ATOM 395 OG1 THR A 55 5.419 -3.384 -4.354 1.00 0.00 O ATOM 396 CG2 THR A 55 7.154 -4.929 -4.531 1.00 0.00 C ATOM 0 H THR A 55 4.206 -3.805 -2.183 1.00 0.00 H new ATOM 0 HA THR A 55 4.589 -5.761 -4.227 1.00 0.00 H new ATOM 0 HB THR A 55 6.556 -4.062 -2.653 1.00 0.00 H new ATOM 0 HG1 THR A 55 5.183 -2.628 -3.777 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.906 -4.162 -4.714 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.628 -5.801 -4.080 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.691 -5.216 -5.475 1.00 0.00 H new ATOM 397 N MET A 56 5.739 -6.493 -1.260 1.00 0.00 N ATOM 398 CA MET A 56 6.234 -7.590 -0.448 1.00 0.00 C ATOM 399 C MET A 56 5.169 -8.675 -0.283 1.00 0.00 C ATOM 400 O MET A 56 5.473 -9.864 -0.346 1.00 0.00 O ATOM 401 CB MET A 56 6.643 -7.061 0.928 1.00 0.00 C ATOM 402 CG MET A 56 7.969 -6.300 0.853 1.00 0.00 C ATOM 403 SD MET A 56 8.247 -5.410 2.375 1.00 0.00 S ATOM 404 CE MET A 56 8.866 -6.733 3.402 1.00 0.00 C ATOM 0 H MET A 56 5.590 -5.620 -0.753 1.00 0.00 H new ATOM 0 HA MET A 56 7.096 -8.029 -0.950 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.864 -6.404 1.315 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.736 -7.892 1.628 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.788 -6.996 0.674 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.952 -5.605 0.013 1.00 0.00 H new ATOM 0 HE1 MET A 56 9.108 -6.343 4.391 1.00 0.00 H new ATOM 0 HE2 MET A 56 8.106 -7.509 3.494 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.763 -7.156 2.949 1.00 0.00 H new ATOM 405 N TYR A 57 3.940 -8.226 -0.075 1.00 0.00 N ATOM 406 CA TYR A 57 2.828 -9.144 0.099 1.00 0.00 C ATOM 407 C TYR A 57 2.574 -9.943 -1.178 1.00 0.00 C ATOM 408 O TYR A 57 2.152 -11.098 -1.117 1.00 0.00 O ATOM 409 CB TYR A 57 1.603 -8.271 0.393 1.00 0.00 C ATOM 410 CG TYR A 57 0.286 -9.048 0.445 1.00 0.00 C ATOM 411 CD1 TYR A 57 -0.085 -9.760 1.639 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.535 -9.061 -0.639 1.00 0.00 C ATOM 413 CE1 TYR A 57 -1.253 -10.449 1.684 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.775 -9.792 -0.591 1.00 0.00 C ATOM 415 CZ TYR A 57 -2.126 -10.466 0.538 1.00 0.00 C ATOM 416 OH TYR A 57 -3.299 -11.156 0.582 1.00 0.00 O ATOM 0 H TYR A 57 3.690 -7.238 -0.023 1.00 0.00 H new ATOM 0 HA TYR A 57 3.037 -9.854 0.899 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.752 -7.763 1.346 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.528 -7.498 -0.372 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.567 -9.746 2.500 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.258 -8.524 -1.534 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.529 -10.985 2.580 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.427 -9.805 -1.452 1.00 0.00 H new ATOM 417 N LEU A 58 2.836 -9.300 -2.306 1.00 0.00 N ATOM 418 CA LEU A 58 2.643 -9.937 -3.596 1.00 0.00 C ATOM 419 C LEU A 58 3.828 -10.859 -3.891 1.00 0.00 C ATOM 420 O LEU A 58 3.658 -11.917 -4.494 1.00 0.00 O ATOM 421 CB LEU A 58 2.399 -8.886 -4.682 1.00 0.00 C ATOM 422 CG LEU A 58 1.822 -9.540 -5.940 1.00 0.00 C ATOM 423 CD1 LEU A 58 0.299 -9.647 -5.855 1.00 0.00 C ATOM 424 CD2 LEU A 58 2.276 -8.797 -7.199 1.00 0.00 C ATOM 0 H LEU A 58 3.181 -8.341 -2.353 1.00 0.00 H new ATOM 0 HA LEU A 58 1.750 -10.561 -3.580 1.00 0.00 H new ATOM 0 HB2 LEU A 58 1.711 -8.125 -4.312 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.334 -8.380 -4.924 1.00 0.00 H new ATOM 0 HG LEU A 58 2.211 -10.556 -6.006 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.084 -10.115 -6.762 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.024 -10.252 -4.991 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -0.131 -8.651 -5.752 1.00 0.00 H new ATOM 0 HD21 LEU A 58 1.853 -9.281 -8.079 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.935 -7.763 -7.154 1.00 0.00 H new ATOM 0 HD23 LEU A 58 3.364 -8.818 -7.261 1.00 0.00 H new ATOM 425 N SER A 59 4.998 -10.423 -3.451 1.00 0.00 N ATOM 426 CA SER A 59 6.211 -11.198 -3.658 1.00 0.00 C ATOM 427 C SER A 59 6.219 -12.415 -2.731 1.00 0.00 C ATOM 428 O SER A 59 7.073 -13.291 -2.861 1.00 0.00 O ATOM 429 CB SER A 59 7.457 -10.341 -3.422 1.00 0.00 C ATOM 430 OG SER A 59 8.658 -11.080 -3.625 1.00 0.00 O ATOM 0 H SER A 59 5.133 -9.544 -2.952 1.00 0.00 H new ATOM 0 HA SER A 59 6.228 -11.539 -4.693 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.440 -9.484 -4.095 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.440 -9.948 -2.405 1.00 0.00 H new ATOM 0 HG SER A 59 9.431 -10.498 -3.466 1.00 0.00 H new ATOM 431 N MET A 60 5.262 -12.430 -1.816 1.00 0.00 N ATOM 432 CA MET A 60 5.148 -13.526 -0.867 1.00 0.00 C ATOM 433 C MET A 60 3.935 -14.403 -1.188 1.00 0.00 C ATOM 434 O MET A 60 4.015 -15.627 -1.109 1.00 0.00 O ATOM 435 CB MET A 60 5.013 -12.962 0.549 1.00 0.00 C ATOM 436 CG MET A 60 5.032 -14.085 1.587 1.00 0.00 C ATOM 437 SD MET A 60 5.138 -13.394 3.230 1.00 0.00 S ATOM 438 CE MET A 60 3.429 -12.944 3.488 1.00 0.00 C ATOM 0 H MET A 60 4.557 -11.700 -1.711 1.00 0.00 H new ATOM 0 HA MET A 60 6.045 -14.141 -0.938 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.827 -12.265 0.746 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.084 -12.399 0.634 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.131 -14.691 1.496 1.00 0.00 H new ATOM 0 HG3 MET A 60 5.880 -14.745 1.406 1.00 0.00 H new ATOM 0 HE1 MET A 60 3.374 -11.917 3.850 1.00 0.00 H new ATOM 0 HE2 MET A 60 2.885 -13.027 2.547 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.984 -13.613 4.225 1.00 0.00 H new ATOM 439 N LEU A 61 2.843 -13.744 -1.541 1.00 0.00 N ATOM 440 CA LEU A 61 1.617 -14.448 -1.871 1.00 0.00 C ATOM 441 C LEU A 61 1.877 -15.393 -3.046 1.00 0.00 C ATOM 442 O LEU A 61 1.802 -16.613 -2.897 1.00 0.00 O ATOM 443 CB LEU A 61 0.480 -13.458 -2.123 1.00 0.00 C ATOM 444 CG LEU A 61 -0.824 -14.201 -2.426 1.00 0.00 C ATOM 445 CD1 LEU A 61 -1.492 -14.684 -1.140 1.00 0.00 C ATOM 446 CD2 LEU A 61 -1.763 -13.339 -3.274 1.00 0.00 C ATOM 0 H LEU A 61 2.781 -12.728 -1.606 1.00 0.00 H new ATOM 0 HA LEU A 61 1.294 -15.062 -1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.347 -12.819 -1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.736 -12.806 -2.958 1.00 0.00 H new ATOM 0 HG LEU A 61 -0.583 -15.087 -3.014 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.416 -15.208 -1.385 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -0.820 -15.361 -0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -1.718 -13.828 -0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -2.681 -13.891 -3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.001 -12.422 -2.735 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.276 -13.090 -4.217 1.00 0.00 H new ATOM 447 N LEU A 62 2.182 -14.796 -4.191 1.00 0.00 N ATOM 448 CA LEU A 62 2.454 -15.569 -5.389 1.00 0.00 C ATOM 449 C LEU A 62 3.839 -16.213 -5.272 1.00 0.00 C ATOM 450 O LEU A 62 4.056 -17.319 -5.762 1.00 0.00 O ATOM 451 CB LEU A 62 2.286 -14.702 -6.637 1.00 0.00 C ATOM 452 CG LEU A 62 0.803 -14.446 -6.917 1.00 0.00 C ATOM 453 CD1 LEU A 62 0.592 -13.067 -7.545 1.00 0.00 C ATOM 454 CD2 LEU A 62 0.207 -15.564 -7.773 1.00 0.00 C ATOM 0 H LEU A 62 2.246 -13.785 -4.312 1.00 0.00 H new ATOM 0 HA LEU A 62 1.731 -16.378 -5.491 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.805 -13.753 -6.500 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.744 -15.196 -7.494 1.00 0.00 H new ATOM 0 HG LEU A 62 0.270 -14.450 -5.966 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.470 -12.912 -7.733 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.956 -12.298 -6.864 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.140 -13.008 -8.486 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.847 -15.358 -7.958 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.738 -15.617 -8.723 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.305 -16.515 -7.249 1.00 0.00 H new ATOM 455 N GLY A 63 4.736 -15.492 -4.618 1.00 0.00 N ATOM 456 CA GLY A 63 6.093 -15.980 -4.430 1.00 0.00 C ATOM 457 C GLY A 63 6.988 -15.582 -5.606 1.00 0.00 C ATOM 458 O GLY A 63 7.061 -16.296 -6.602 1.00 0.00 O ATOM 0 H GLY A 63 4.552 -14.575 -4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 63 6.503 -15.577 -3.504 1.00 0.00 H new ATOM 0 HA3 GLY A 63 6.082 -17.065 -4.328 1.00 0.00 H new ATOM 459 N TYR A 64 7.644 -14.441 -5.450 1.00 0.00 N ATOM 460 CA TYR A 64 8.531 -13.939 -6.488 1.00 0.00 C ATOM 461 C TYR A 64 9.765 -13.275 -5.877 1.00 0.00 C ATOM 462 O TYR A 64 10.444 -12.490 -6.540 1.00 0.00 O ATOM 463 CB TYR A 64 7.726 -12.889 -7.255 1.00 0.00 C ATOM 464 CG TYR A 64 6.690 -13.477 -8.214 1.00 0.00 C ATOM 465 CD1 TYR A 64 7.090 -14.444 -9.202 1.00 0.00 C ATOM 466 CD2 TYR A 64 5.389 -13.085 -8.132 1.00 0.00 C ATOM 467 CE1 TYR A 64 6.168 -14.966 -10.055 1.00 0.00 C ATOM 468 CE2 TYR A 64 4.414 -13.638 -9.036 1.00 0.00 C ATOM 469 CZ TYR A 64 4.791 -14.554 -9.971 1.00 0.00 C ATOM 470 OH TYR A 64 3.871 -15.077 -10.822 1.00 0.00 O ATOM 0 H TYR A 64 7.580 -13.850 -4.621 1.00 0.00 H new ATOM 0 HA TYR A 64 8.875 -14.751 -7.128 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.218 -12.242 -6.540 1.00 0.00 H new ATOM 0 HB3 TYR A 64 8.414 -12.261 -7.821 1.00 0.00 H new ATOM 0 HD1 TYR A 64 8.122 -14.755 -9.266 1.00 0.00 H new ATOM 0 HD2 TYR A 64 5.088 -12.360 -7.390 1.00 0.00 H new ATOM 0 HE1 TYR A 64 6.469 -15.691 -10.797 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.382 -13.326 -8.973 1.00 0.00 H new ATOM 0 HH TYR A 64 2.991 -14.692 -10.629 1.00 0.00 H new ATOM 471 N GLY A 65 10.020 -13.610 -4.622 1.00 0.00 N ATOM 472 CA GLY A 65 11.162 -13.058 -3.915 1.00 0.00 C ATOM 473 C GLY A 65 11.171 -13.502 -2.450 1.00 0.00 C ATOM 474 O GLY A 65 12.173 -14.027 -1.965 1.00 0.00 O ATOM 0 H GLY A 65 9.454 -14.259 -4.075 1.00 0.00 H new ATOM 0 HA2 GLY A 65 12.084 -13.378 -4.401 1.00 0.00 H new ATOM 0 HA3 GLY A 65 11.135 -11.970 -3.968 1.00 0.00 H new ATOM 475 N LEU A 66 10.045 -13.276 -1.790 1.00 0.00 N ATOM 476 CA LEU A 66 9.912 -13.647 -0.391 1.00 0.00 C ATOM 477 C LEU A 66 9.928 -15.172 -0.269 1.00 0.00 C ATOM 478 O LEU A 66 10.578 -15.721 0.620 1.00 0.00 O ATOM 479 CB LEU A 66 8.668 -13.000 0.218 1.00 0.00 C ATOM 480 CG LEU A 66 9.029 -11.668 0.883 1.00 0.00 C ATOM 481 CD1 LEU A 66 9.840 -11.897 2.161 1.00 0.00 C ATOM 482 CD2 LEU A 66 9.752 -10.744 -0.098 1.00 0.00 C ATOM 0 H LEU A 66 9.217 -12.841 -2.197 1.00 0.00 H new ATOM 0 HA LEU A 66 10.757 -13.269 0.184 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.920 -12.835 -0.557 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.224 -13.672 0.953 1.00 0.00 H new ATOM 0 HG LEU A 66 8.105 -11.168 1.173 1.00 0.00 H new ATOM 0 HD11 LEU A 66 10.084 -10.936 2.614 1.00 0.00 H new ATOM 0 HD12 LEU A 66 9.254 -12.491 2.862 1.00 0.00 H new ATOM 0 HD13 LEU A 66 10.761 -12.427 1.918 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.997 -9.805 0.399 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.669 -11.223 -0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.106 -10.544 -0.953 1.00 0.00 H new