USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 254 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 30 THR OG1 : rot -160:sc= 0 USER MOD Set 2.1: A 1 GLY N :NH3+ -115:sc= 0.161 (180deg=0) USER MOD Set 2.2: A 4 SER OG : rot 140:sc= -0.159 USER MOD Single : A 5 SER OG : rot 80:sc= 0.361 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -23:sc= 0.222 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.520 -10.095 11.739 1.00 0.00 N ATOM 2 CA GLY A 1 13.301 -10.370 10.545 1.00 0.00 C ATOM 3 C GLY A 1 13.134 -9.248 9.551 1.00 0.00 C ATOM 4 O GLY A 1 12.195 -8.478 9.679 1.00 0.00 O ATOM 0 H1 GLY A 1 13.159 -9.965 12.549 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.961 -9.230 11.596 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.881 -10.893 11.927 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.353 -10.482 10.806 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.981 -11.312 10.100 1.00 0.00 H new ATOM 8 N ILE A 2 14.045 -9.151 8.555 1.00 0.00 N ATOM 9 CA ILE A 2 13.963 -8.076 7.566 1.00 0.00 C ATOM 10 C ILE A 2 13.058 -8.543 6.447 1.00 0.00 C ATOM 11 O ILE A 2 12.087 -7.862 6.156 1.00 0.00 O ATOM 12 CB ILE A 2 15.384 -7.649 7.086 1.00 0.00 C ATOM 13 CG1 ILE A 2 16.198 -7.091 8.295 1.00 0.00 C ATOM 14 CG2 ILE A 2 15.271 -6.612 5.936 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.663 -6.709 7.950 1.00 0.00 C ATOM 0 H ILE A 2 14.826 -9.794 8.424 1.00 0.00 H new ATOM 0 HA ILE A 2 13.531 -7.175 8.001 1.00 0.00 H new ATOM 0 HB ILE A 2 15.917 -8.515 6.692 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.688 -6.212 8.688 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.206 -7.837 9.090 1.00 0.00 H new ATOM 0 HG21 ILE A 2 16.269 -6.321 5.609 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.729 -7.054 5.100 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.735 -5.732 6.291 1.00 0.00 H new ATOM 0 HD11 ILE A 2 18.160 -6.330 8.843 1.00 0.00 H new ATOM 0 HD12 ILE A 2 18.192 -7.589 7.586 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.666 -5.939 7.179 1.00 0.00 H new ATOM 27 N LEU A 3 13.340 -9.700 5.804 1.00 0.00 N ATOM 28 CA LEU A 3 12.419 -10.198 4.782 1.00 0.00 C ATOM 29 C LEU A 3 11.052 -10.373 5.398 1.00 0.00 C ATOM 30 O LEU A 3 10.086 -9.961 4.776 1.00 0.00 O ATOM 31 CB LEU A 3 12.848 -11.562 4.167 1.00 0.00 C ATOM 32 CG LEU A 3 14.001 -11.441 3.125 1.00 0.00 C ATOM 33 CD1 LEU A 3 14.660 -12.831 2.898 1.00 0.00 C ATOM 34 CD2 LEU A 3 13.495 -10.888 1.759 1.00 0.00 C ATOM 0 H LEU A 3 14.164 -10.278 5.971 1.00 0.00 H new ATOM 0 HA LEU A 3 12.420 -9.462 3.978 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.163 -12.230 4.969 1.00 0.00 H new ATOM 0 HB3 LEU A 3 11.984 -12.023 3.689 1.00 0.00 H new ATOM 0 HG LEU A 3 14.731 -10.739 3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.465 -12.737 2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 3 15.065 -13.200 3.840 1.00 0.00 H new ATOM 0 HD13 LEU A 3 13.913 -13.532 2.526 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.330 -10.820 1.062 1.00 0.00 H new ATOM 0 HD22 LEU A 3 12.738 -11.559 1.353 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.062 -9.898 1.905 1.00 0.00 H new ATOM 46 N SER A 4 10.941 -10.971 6.608 1.00 0.00 N ATOM 47 CA SER A 4 9.621 -11.148 7.208 1.00 0.00 C ATOM 48 C SER A 4 8.863 -9.840 7.156 1.00 0.00 C ATOM 49 O SER A 4 7.693 -9.838 6.808 1.00 0.00 O ATOM 50 CB SER A 4 9.694 -11.588 8.692 1.00 0.00 C ATOM 51 OG SER A 4 10.314 -10.547 9.464 1.00 0.00 O ATOM 0 H SER A 4 11.723 -11.323 7.161 1.00 0.00 H new ATOM 0 HA SER A 4 9.120 -11.930 6.637 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.693 -11.792 9.073 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.264 -12.513 8.782 1.00 0.00 H new ATOM 0 HG SER A 4 9.851 -10.457 10.323 1.00 0.00 H new ATOM 57 N SER A 5 9.534 -8.715 7.496 1.00 0.00 N ATOM 58 CA SER A 5 8.855 -7.423 7.458 1.00 0.00 C ATOM 59 C SER A 5 8.483 -7.083 6.032 1.00 0.00 C ATOM 60 O SER A 5 7.322 -6.790 5.792 1.00 0.00 O ATOM 61 CB SER A 5 9.706 -6.272 8.063 1.00 0.00 C ATOM 62 OG SER A 5 9.921 -6.457 9.472 1.00 0.00 O ATOM 0 H SER A 5 10.511 -8.685 7.789 1.00 0.00 H new ATOM 0 HA SER A 5 7.960 -7.517 8.074 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.667 -6.222 7.551 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.204 -5.320 7.893 1.00 0.00 H new ATOM 0 HG SER A 5 10.645 -7.103 9.610 1.00 0.00 H new ATOM 68 N PHE A 6 9.436 -7.103 5.069 1.00 0.00 N ATOM 69 CA PHE A 6 9.090 -6.682 3.713 1.00 0.00 C ATOM 70 C PHE A 6 8.026 -7.581 3.130 1.00 0.00 C ATOM 71 O PHE A 6 6.995 -7.067 2.729 1.00 0.00 O ATOM 72 CB PHE A 6 10.288 -6.627 2.724 1.00 0.00 C ATOM 73 CG PHE A 6 11.257 -5.474 3.033 1.00 0.00 C ATOM 74 CD1 PHE A 6 10.814 -4.146 2.978 1.00 0.00 C ATOM 75 CD2 PHE A 6 12.595 -5.730 3.353 1.00 0.00 C ATOM 76 CE1 PHE A 6 11.678 -3.092 3.286 1.00 0.00 C ATOM 77 CE2 PHE A 6 13.476 -4.673 3.605 1.00 0.00 C ATOM 78 CZ PHE A 6 13.014 -3.354 3.599 1.00 0.00 C ATOM 0 H PHE A 6 10.404 -7.394 5.206 1.00 0.00 H new ATOM 0 HA PHE A 6 8.725 -5.661 3.827 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.830 -7.572 2.762 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.910 -6.517 1.707 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.794 -3.935 2.694 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.949 -6.749 3.406 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.313 -2.075 3.282 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.518 -4.877 3.805 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.686 -2.542 3.835 1.00 0.00 H new ATOM 88 N LYS A 7 8.221 -8.916 3.053 1.00 0.00 N ATOM 89 CA LYS A 7 7.172 -9.748 2.464 1.00 0.00 C ATOM 90 C LYS A 7 5.879 -9.510 3.210 1.00 0.00 C ATOM 91 O LYS A 7 4.832 -9.524 2.587 1.00 0.00 O ATOM 92 CB LYS A 7 7.552 -11.253 2.342 1.00 0.00 C ATOM 93 CG LYS A 7 7.561 -12.059 3.675 1.00 0.00 C ATOM 94 CD LYS A 7 6.166 -12.634 4.061 1.00 0.00 C ATOM 95 CE LYS A 7 6.182 -13.448 5.388 1.00 0.00 C ATOM 96 NZ LYS A 7 6.939 -14.719 5.297 1.00 0.00 N ATOM 0 H LYS A 7 9.052 -9.412 3.375 1.00 0.00 H new ATOM 0 HA LYS A 7 7.038 -9.443 1.426 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.853 -11.730 1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.541 -11.323 1.890 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.273 -12.880 3.589 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.914 -11.413 4.479 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.455 -11.813 4.155 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.809 -13.274 3.254 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.615 -12.833 6.176 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.156 -13.667 5.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.908 -15.208 6.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.513 -15.325 4.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.928 -14.517 5.046 1.00 0.00 H new ATOM 110 N GLY A 8 5.910 -9.271 4.541 1.00 0.00 N ATOM 111 CA GLY A 8 4.666 -8.982 5.246 1.00 0.00 C ATOM 112 C GLY A 8 4.018 -7.720 4.725 1.00 0.00 C ATOM 113 O GLY A 8 2.808 -7.709 4.562 1.00 0.00 O ATOM 0 H GLY A 8 6.751 -9.274 5.118 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.978 -9.820 5.132 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.866 -8.877 6.312 1.00 0.00 H new ATOM 117 N VAL A 9 4.807 -6.645 4.485 1.00 0.00 N ATOM 118 CA VAL A 9 4.239 -5.349 4.105 1.00 0.00 C ATOM 119 C VAL A 9 4.380 -5.108 2.616 1.00 0.00 C ATOM 120 O VAL A 9 3.375 -4.956 1.938 1.00 0.00 O ATOM 121 CB VAL A 9 4.922 -4.220 4.937 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.413 -2.814 4.511 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.682 -4.443 6.456 1.00 0.00 C ATOM 0 H VAL A 9 5.825 -6.658 4.549 1.00 0.00 H new ATOM 0 HA VAL A 9 3.172 -5.347 4.326 1.00 0.00 H new ATOM 0 HB VAL A 9 5.993 -4.263 4.739 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.909 -2.051 5.110 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.637 -2.650 3.457 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.336 -2.754 4.667 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.165 -3.646 7.022 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.611 -4.435 6.660 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.101 -5.404 6.753 1.00 0.00 H new ATOM 133 N ALA A 10 5.623 -5.046 2.088 1.00 0.00 N ATOM 134 CA ALA A 10 5.822 -4.661 0.693 1.00 0.00 C ATOM 135 C ALA A 10 5.182 -5.595 -0.308 1.00 0.00 C ATOM 136 O ALA A 10 4.994 -5.154 -1.431 1.00 0.00 O ATOM 137 CB ALA A 10 7.331 -4.560 0.347 1.00 0.00 C ATOM 0 H ALA A 10 6.479 -5.254 2.602 1.00 0.00 H new ATOM 0 HA ALA A 10 5.331 -3.691 0.610 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.446 -4.272 -0.698 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.801 -3.811 0.984 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.807 -5.526 0.511 1.00 0.00 H new ATOM 143 N LYS A 11 4.853 -6.865 0.029 1.00 0.00 N ATOM 144 CA LYS A 11 4.282 -7.761 -0.981 1.00 0.00 C ATOM 145 C LYS A 11 3.198 -7.102 -1.809 1.00 0.00 C ATOM 146 O LYS A 11 3.155 -7.366 -3.001 1.00 0.00 O ATOM 147 CB LYS A 11 3.727 -9.093 -0.397 1.00 0.00 C ATOM 148 CG LYS A 11 2.551 -8.889 0.600 1.00 0.00 C ATOM 149 CD LYS A 11 2.037 -10.245 1.159 1.00 0.00 C ATOM 150 CE LYS A 11 0.930 -10.030 2.227 1.00 0.00 C ATOM 151 NZ LYS A 11 0.400 -11.319 2.728 1.00 0.00 N ATOM 0 H LYS A 11 4.970 -7.272 0.957 1.00 0.00 H new ATOM 0 HA LYS A 11 5.130 -7.998 -1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.392 -9.729 -1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.534 -9.623 0.109 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.877 -8.255 1.424 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.735 -8.367 0.100 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.645 -10.853 0.343 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.867 -10.798 1.598 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.333 -9.453 3.059 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.118 -9.444 1.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.337 -11.138 3.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.007 -11.858 1.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.171 -11.867 3.160 1.00 0.00 H new ATOM 165 N GLY A 12 2.327 -6.253 -1.211 1.00 0.00 N ATOM 166 CA GLY A 12 1.257 -5.607 -1.975 1.00 0.00 C ATOM 167 C GLY A 12 1.511 -4.124 -2.083 1.00 0.00 C ATOM 168 O GLY A 12 0.567 -3.353 -1.994 1.00 0.00 O ATOM 0 H GLY A 12 2.351 -6.009 -0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.196 -6.046 -2.971 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.297 -5.784 -1.490 1.00 0.00 H new ATOM 172 N VAL A 13 2.781 -3.703 -2.284 1.00 0.00 N ATOM 173 CA VAL A 13 3.070 -2.273 -2.358 1.00 0.00 C ATOM 174 C VAL A 13 2.427 -1.678 -3.588 1.00 0.00 C ATOM 175 O VAL A 13 1.929 -0.569 -3.493 1.00 0.00 O ATOM 176 CB VAL A 13 4.592 -1.932 -2.312 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.354 -2.347 -3.602 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.813 -0.419 -2.036 1.00 0.00 C ATOM 0 H VAL A 13 3.588 -4.317 -2.393 1.00 0.00 H new ATOM 0 HA VAL A 13 2.641 -1.826 -1.462 1.00 0.00 H new ATOM 0 HB VAL A 13 5.005 -2.520 -1.492 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.407 -2.082 -3.504 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.263 -3.423 -3.748 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.927 -1.827 -4.460 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.882 -0.206 -2.009 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.347 0.167 -2.828 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.366 -0.155 -1.078 1.00 0.00 H new ATOM 188 N ALA A 14 2.431 -2.378 -4.746 1.00 0.00 N ATOM 189 CA ALA A 14 1.951 -1.761 -5.983 1.00 0.00 C ATOM 190 C ALA A 14 0.655 -1.010 -5.769 1.00 0.00 C ATOM 191 O ALA A 14 0.584 0.158 -6.117 1.00 0.00 O ATOM 192 CB ALA A 14 1.747 -2.814 -7.105 1.00 0.00 C ATOM 0 H ALA A 14 2.753 -3.341 -4.840 1.00 0.00 H new ATOM 0 HA ALA A 14 2.722 -1.055 -6.291 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.390 -2.319 -8.008 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.694 -3.311 -7.314 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.013 -3.552 -6.782 1.00 0.00 H new ATOM 198 N LYS A 15 -0.378 -1.668 -5.196 1.00 0.00 N ATOM 199 CA LYS A 15 -1.662 -0.995 -4.997 1.00 0.00 C ATOM 200 C LYS A 15 -1.623 -0.166 -3.732 1.00 0.00 C ATOM 201 O LYS A 15 -2.033 0.984 -3.757 1.00 0.00 O ATOM 202 CB LYS A 15 -2.808 -2.042 -4.909 1.00 0.00 C ATOM 203 CG LYS A 15 -4.214 -1.386 -4.994 1.00 0.00 C ATOM 204 CD LYS A 15 -5.336 -2.444 -4.788 1.00 0.00 C ATOM 205 CE LYS A 15 -6.760 -1.863 -5.016 1.00 0.00 C ATOM 206 NZ LYS A 15 -7.123 -1.761 -6.450 1.00 0.00 N ATOM 0 H LYS A 15 -0.343 -2.635 -4.875 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.849 -0.338 -5.846 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.698 -2.766 -5.716 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.723 -2.593 -3.972 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.302 -0.606 -4.238 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.337 -0.905 -5.964 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.174 -3.277 -5.473 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.270 -2.845 -3.777 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.489 -2.493 -4.507 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.820 -0.874 -4.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.082 -1.368 -6.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.447 -1.138 -6.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.095 -2.706 -6.883 1.00 0.00 H new ATOM 220 N ASP A 16 -1.144 -0.747 -2.607 1.00 0.00 N ATOM 221 CA ASP A 16 -1.213 -0.045 -1.325 1.00 0.00 C ATOM 222 C ASP A 16 -0.523 1.300 -1.364 1.00 0.00 C ATOM 223 O ASP A 16 -1.005 2.211 -0.709 1.00 0.00 O ATOM 224 CB ASP A 16 -0.570 -0.889 -0.193 1.00 0.00 C ATOM 225 CG ASP A 16 -0.760 -0.218 1.143 1.00 0.00 C ATOM 226 OD1 ASP A 16 -1.930 -0.165 1.608 1.00 0.00 O ATOM 227 OD2 ASP A 16 0.248 0.258 1.732 1.00 0.00 O ATOM 0 H ASP A 16 -0.719 -1.674 -2.569 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.273 0.110 -1.126 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.018 -1.883 -0.174 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.494 -1.022 -0.391 1.00 0.00 H new ATOM 232 N LEU A 17 0.601 1.444 -2.105 1.00 0.00 N ATOM 233 CA LEU A 17 1.326 2.719 -2.116 1.00 0.00 C ATOM 234 C LEU A 17 0.335 3.832 -2.384 1.00 0.00 C ATOM 235 O LEU A 17 0.267 4.783 -1.621 1.00 0.00 O ATOM 236 CB LEU A 17 2.486 2.804 -3.165 1.00 0.00 C ATOM 237 CG LEU A 17 3.850 3.272 -2.572 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.960 3.235 -3.662 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.757 4.706 -1.984 1.00 0.00 C ATOM 0 H LEU A 17 1.010 0.711 -2.685 1.00 0.00 H new ATOM 0 HA LEU A 17 1.801 2.812 -1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.619 1.824 -3.623 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.193 3.491 -3.959 1.00 0.00 H new ATOM 0 HG LEU A 17 4.104 2.584 -1.766 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.905 3.565 -3.230 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.068 2.217 -4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.686 3.897 -4.483 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.727 4.997 -1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.467 5.403 -2.770 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.012 4.725 -1.189 1.00 0.00 H new ATOM 251 N ALA A 18 -0.453 3.701 -3.476 1.00 0.00 N ATOM 252 CA ALA A 18 -1.476 4.704 -3.769 1.00 0.00 C ATOM 253 C ALA A 18 -2.499 4.695 -2.657 1.00 0.00 C ATOM 254 O ALA A 18 -2.861 5.755 -2.173 1.00 0.00 O ATOM 255 CB ALA A 18 -2.174 4.426 -5.126 1.00 0.00 C ATOM 0 H ALA A 18 -0.397 2.932 -4.144 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.997 5.681 -3.838 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.928 5.191 -5.311 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.434 4.445 -5.926 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.651 3.446 -5.096 1.00 0.00 H new ATOM 261 N GLY A 19 -2.972 3.507 -2.220 1.00 0.00 N ATOM 262 CA GLY A 19 -3.943 3.464 -1.130 1.00 0.00 C ATOM 263 C GLY A 19 -3.537 4.292 0.070 1.00 0.00 C ATOM 264 O GLY A 19 -4.428 4.761 0.759 1.00 0.00 O ATOM 0 H GLY A 19 -2.702 2.599 -2.597 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.906 3.818 -1.497 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.082 2.429 -0.818 1.00 0.00 H new ATOM 268 N LYS A 20 -2.224 4.474 0.356 1.00 0.00 N ATOM 269 CA LYS A 20 -1.806 5.248 1.527 1.00 0.00 C ATOM 270 C LYS A 20 -1.479 6.679 1.156 1.00 0.00 C ATOM 271 O LYS A 20 -2.111 7.576 1.693 1.00 0.00 O ATOM 272 CB LYS A 20 -0.600 4.570 2.235 1.00 0.00 C ATOM 273 CG LYS A 20 -0.932 3.148 2.776 1.00 0.00 C ATOM 274 CD LYS A 20 -1.977 3.146 3.929 1.00 0.00 C ATOM 275 CE LYS A 20 -2.096 1.751 4.602 1.00 0.00 C ATOM 276 NZ LYS A 20 -3.097 1.760 5.695 1.00 0.00 N ATOM 0 H LYS A 20 -1.457 4.099 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.643 5.271 2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.233 4.501 1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.271 5.199 3.062 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.307 2.535 1.956 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.013 2.680 3.129 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.694 3.887 4.677 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.950 3.444 3.538 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.377 1.008 3.855 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.125 1.453 4.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.152 0.814 6.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.815 2.452 6.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.028 2.021 5.311 1.00 0.00 H new ATOM 290 N LEU A 21 -0.502 6.946 0.257 1.00 0.00 N ATOM 291 CA LEU A 21 -0.181 8.340 -0.058 1.00 0.00 C ATOM 292 C LEU A 21 -1.412 9.006 -0.625 1.00 0.00 C ATOM 293 O LEU A 21 -1.703 10.129 -0.245 1.00 0.00 O ATOM 294 CB LEU A 21 0.964 8.524 -1.093 1.00 0.00 C ATOM 295 CG LEU A 21 2.361 8.005 -0.636 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.402 8.275 -1.761 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.851 8.652 0.690 1.00 0.00 C ATOM 0 H LEU A 21 0.049 6.245 -0.238 1.00 0.00 H new ATOM 0 HA LEU A 21 0.156 8.785 0.878 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.686 8.010 -2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.049 9.584 -1.333 1.00 0.00 H new ATOM 0 HG LEU A 21 2.259 6.936 -0.447 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.381 7.914 -1.445 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.099 7.755 -2.670 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.457 9.346 -1.957 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.829 8.248 0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.927 9.732 0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.141 8.431 1.487 1.00 0.00 H new ATOM 309 N LEU A 22 -2.141 8.315 -1.530 1.00 0.00 N ATOM 310 CA LEU A 22 -3.348 8.886 -2.120 1.00 0.00 C ATOM 311 C LEU A 22 -4.552 8.300 -1.417 1.00 0.00 C ATOM 312 O LEU A 22 -5.496 7.912 -2.084 1.00 0.00 O ATOM 313 CB LEU A 22 -3.347 8.616 -3.653 1.00 0.00 C ATOM 314 CG LEU A 22 -2.021 9.016 -4.367 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.124 8.690 -5.884 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.676 10.518 -4.167 1.00 0.00 C ATOM 0 H LEU A 22 -1.910 7.377 -1.857 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.384 9.967 -1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.535 7.556 -3.825 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.172 9.164 -4.108 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.215 8.436 -3.917 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.195 8.971 -6.380 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.297 7.622 -6.016 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.952 9.248 -6.321 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.744 10.749 -4.683 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.478 11.133 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.563 10.727 -3.103 1.00 0.00 H new ATOM 328 N GLU A 23 -4.558 8.230 -0.066 1.00 0.00 N ATOM 329 CA GLU A 23 -5.739 7.716 0.628 1.00 0.00 C ATOM 330 C GLU A 23 -6.888 8.663 0.364 1.00 0.00 C ATOM 331 O GLU A 23 -7.964 8.207 0.014 1.00 0.00 O ATOM 332 CB GLU A 23 -5.497 7.576 2.157 1.00 0.00 C ATOM 333 CG GLU A 23 -6.715 6.952 2.890 1.00 0.00 C ATOM 334 CD GLU A 23 -6.488 6.796 4.374 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.337 7.006 4.846 1.00 0.00 O ATOM 336 OE2 GLU A 23 -7.471 6.457 5.086 1.00 0.00 O ATOM 0 H GLU A 23 -3.786 8.513 0.537 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.967 6.719 0.252 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.616 6.957 2.328 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.284 8.558 2.581 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.592 7.578 2.725 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.934 5.976 2.456 1.00 0.00 H new ATOM 343 N THR A 24 -6.663 9.988 0.519 1.00 0.00 N ATOM 344 CA THR A 24 -7.735 10.965 0.312 1.00 0.00 C ATOM 345 C THR A 24 -8.535 10.755 -0.957 1.00 0.00 C ATOM 346 O THR A 24 -9.681 11.177 -0.967 1.00 0.00 O ATOM 347 CB THR A 24 -7.191 12.422 0.311 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.316 13.321 0.291 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.263 12.696 -0.904 1.00 0.00 C ATOM 0 H THR A 24 -5.764 10.391 0.782 1.00 0.00 H new ATOM 0 HA THR A 24 -8.405 10.806 1.157 1.00 0.00 H new ATOM 0 HB THR A 24 -6.590 12.575 1.207 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.096 12.861 -0.084 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.906 13.725 -0.864 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.412 12.015 -0.873 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.819 12.540 -1.829 1.00 0.00 H new ATOM 357 N LEU A 25 -7.967 10.131 -2.021 1.00 0.00 N ATOM 358 CA LEU A 25 -8.703 9.936 -3.277 1.00 0.00 C ATOM 359 C LEU A 25 -8.672 8.500 -3.773 1.00 0.00 C ATOM 360 O LEU A 25 -9.721 8.009 -4.160 1.00 0.00 O ATOM 361 CB LEU A 25 -8.276 11.009 -4.326 1.00 0.00 C ATOM 362 CG LEU A 25 -6.806 10.931 -4.844 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.667 9.987 -6.075 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.284 12.342 -5.242 1.00 0.00 C ATOM 0 H LEU A 25 -7.016 9.763 -2.026 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.763 10.102 -3.086 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.944 10.932 -5.184 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.431 11.995 -3.888 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.212 10.528 -4.024 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.627 9.964 -6.401 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.983 8.981 -5.799 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.294 10.354 -6.888 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.258 12.263 -5.600 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.913 12.753 -6.032 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.315 13.000 -4.374 1.00 0.00 H new ATOM 376 N LYS A 26 -7.527 7.779 -3.786 1.00 0.00 N ATOM 377 CA LYS A 26 -7.534 6.406 -4.296 1.00 0.00 C ATOM 378 C LYS A 26 -8.477 5.576 -3.455 1.00 0.00 C ATOM 379 O LYS A 26 -9.394 4.990 -4.008 1.00 0.00 O ATOM 380 CB LYS A 26 -6.114 5.767 -4.298 1.00 0.00 C ATOM 381 CG LYS A 26 -6.046 4.375 -4.993 1.00 0.00 C ATOM 382 CD LYS A 26 -6.057 4.485 -6.545 1.00 0.00 C ATOM 383 CE LYS A 26 -5.692 3.150 -7.255 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.706 2.090 -7.059 1.00 0.00 N ATOM 0 H LYS A 26 -6.622 8.117 -3.460 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.870 6.431 -5.333 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.422 6.445 -4.798 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.772 5.665 -3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.141 3.857 -4.675 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.892 3.768 -4.669 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.046 4.805 -6.873 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.353 5.258 -6.853 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.571 3.335 -8.322 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.731 2.798 -6.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.406 1.227 -7.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.806 1.889 -6.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.620 2.409 -7.440 1.00 0.00 H new ATOM 398 N CYS A 27 -8.274 5.518 -2.118 1.00 0.00 N ATOM 399 CA CYS A 27 -9.142 4.690 -1.282 1.00 0.00 C ATOM 400 C CYS A 27 -10.590 5.087 -1.426 1.00 0.00 C ATOM 401 O CYS A 27 -11.436 4.210 -1.368 1.00 0.00 O ATOM 402 CB CYS A 27 -8.786 4.760 0.225 1.00 0.00 C ATOM 403 SG CYS A 27 -7.298 3.762 0.552 1.00 0.00 S ATOM 0 H CYS A 27 -7.540 6.020 -1.618 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.983 3.672 -1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.613 5.795 0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.620 4.393 0.823 1.00 0.00 H new ATOM 408 N LYS A 28 -10.915 6.384 -1.607 1.00 0.00 N ATOM 409 CA LYS A 28 -12.322 6.750 -1.769 1.00 0.00 C ATOM 410 C LYS A 28 -12.817 6.167 -3.074 1.00 0.00 C ATOM 411 O LYS A 28 -13.936 5.679 -3.112 1.00 0.00 O ATOM 412 CB LYS A 28 -12.557 8.287 -1.740 1.00 0.00 C ATOM 413 CG LYS A 28 -12.561 8.877 -0.298 1.00 0.00 C ATOM 414 CD LYS A 28 -11.260 8.583 0.498 1.00 0.00 C ATOM 415 CE LYS A 28 -11.173 9.352 1.847 1.00 0.00 C ATOM 416 NZ LYS A 28 -12.251 8.987 2.797 1.00 0.00 N ATOM 0 H LYS A 28 -10.251 7.158 -1.643 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.879 6.344 -0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.780 8.779 -2.325 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.509 8.512 -2.221 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.705 9.956 -0.356 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.412 8.471 0.249 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.197 7.513 0.694 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.399 8.846 -0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.207 9.153 2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.218 10.423 1.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.139 9.532 3.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.176 9.202 2.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.196 7.971 3.011 1.00 0.00 H new ATOM 430 N ILE A 29 -12.006 6.203 -4.156 1.00 0.00 N ATOM 431 CA ILE A 29 -12.468 5.671 -5.437 1.00 0.00 C ATOM 432 C ILE A 29 -12.593 4.165 -5.328 1.00 0.00 C ATOM 433 O ILE A 29 -13.704 3.662 -5.396 1.00 0.00 O ATOM 434 CB ILE A 29 -11.555 6.129 -6.620 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.675 7.673 -6.821 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.915 5.357 -7.923 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.510 8.284 -7.645 1.00 0.00 C ATOM 0 H ILE A 29 -11.060 6.584 -4.161 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.453 6.077 -5.667 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.518 5.897 -6.377 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.618 7.894 -7.321 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.711 8.156 -5.845 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.268 5.691 -8.734 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.775 4.288 -7.763 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.955 5.551 -8.185 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.659 9.359 -7.745 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.565 8.095 -7.135 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.486 7.828 -8.635 1.00 0.00 H new ATOM 449 N THR A 30 -11.478 3.414 -5.173 1.00 0.00 N ATOM 450 CA THR A 30 -11.572 1.951 -5.176 1.00 0.00 C ATOM 451 C THR A 30 -12.312 1.409 -3.975 1.00 0.00 C ATOM 452 O THR A 30 -12.927 0.361 -4.101 1.00 0.00 O ATOM 453 CB THR A 30 -10.184 1.247 -5.263 1.00 0.00 C ATOM 454 OG1 THR A 30 -10.338 -0.172 -5.455 1.00 0.00 O ATOM 455 CG2 THR A 30 -9.329 1.431 -3.983 1.00 0.00 C ATOM 0 H THR A 30 -10.537 3.788 -5.049 1.00 0.00 H new ATOM 0 HA THR A 30 -12.138 1.722 -6.079 1.00 0.00 H new ATOM 0 HB THR A 30 -9.680 1.716 -6.108 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.511 -0.629 -5.195 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.375 0.918 -4.106 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.151 2.493 -3.814 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.859 1.012 -3.128 1.00 0.00 H new ATOM 463 N GLY A 31 -12.252 2.079 -2.802 1.00 0.00 N ATOM 464 CA GLY A 31 -12.798 1.482 -1.586 1.00 0.00 C ATOM 465 C GLY A 31 -11.746 0.524 -1.083 1.00 0.00 C ATOM 466 O GLY A 31 -11.946 -0.677 -1.171 1.00 0.00 O ATOM 0 H GLY A 31 -11.842 3.005 -2.683 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -13.017 2.247 -0.841 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.733 0.961 -1.793 1.00 0.00 H new ATOM 470 N CYS A 32 -10.601 1.046 -0.580 1.00 0.00 N ATOM 471 CA CYS A 32 -9.498 0.167 -0.196 1.00 0.00 C ATOM 472 C CYS A 32 -9.814 -0.457 1.137 1.00 0.00 C ATOM 473 O CYS A 32 -10.129 -1.633 1.227 1.00 0.00 O ATOM 474 CB CYS A 32 -8.134 0.910 -0.139 1.00 0.00 C ATOM 475 SG CYS A 32 -8.071 2.034 1.295 1.00 0.00 S ATOM 0 H CYS A 32 -10.430 2.042 -0.438 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.397 -0.604 -0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.322 0.185 -0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.984 1.476 -1.058 1.00 0.00 H new TER 480 CYS A 32