USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 299 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 1 LYS N :NH3+ -121:sc= 0.117 (180deg=-0.0139) USER MOD Single : A 1 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0665) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 77:sc= 0.648 USER MOD Single : A 21 HIS : no HD1:sc= -0.173 X(o=-0.17,f=-0.025) USER MOD Single : A 23 GLN : amide:sc= 1.2 K(o=1.2,f=-0.018) USER MOD Single : A 30 ASN : amide:sc= -1.07! C(o=-1.1!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -28.220 -1.309 -2.996 1.00 0.00 N ATOM 2 CA LYS A 1 -27.929 -2.408 -2.021 1.00 0.00 C ATOM 3 C LYS A 1 -26.412 -2.565 -1.824 1.00 0.00 C ATOM 4 O LYS A 1 -25.634 -1.827 -2.401 1.00 0.00 O ATOM 5 CB LYS A 1 -28.564 -3.678 -2.621 1.00 0.00 C ATOM 6 CG LYS A 1 -27.676 -4.280 -3.722 1.00 0.00 C ATOM 7 CD LYS A 1 -28.550 -4.899 -4.818 1.00 0.00 C ATOM 8 CE LYS A 1 -27.757 -5.965 -5.589 1.00 0.00 C ATOM 9 NZ LYS A 1 -26.738 -5.224 -6.393 1.00 0.00 N ATOM 0 H1 LYS A 1 -28.807 -0.584 -2.537 1.00 0.00 H new ATOM 0 H2 LYS A 1 -27.327 -0.881 -3.314 1.00 0.00 H new ATOM 0 H3 LYS A 1 -28.728 -1.698 -3.816 1.00 0.00 H new ATOM 0 HA LYS A 1 -28.341 -2.200 -1.033 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -28.721 -4.415 -1.834 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -29.544 -3.437 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -27.036 -3.507 -4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -27.019 -5.039 -3.297 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -29.439 -5.347 -4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -28.891 -4.123 -5.503 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -27.279 -6.666 -4.905 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -28.414 -6.548 -6.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -26.295 -5.873 -7.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -27.199 -4.445 -6.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -26.009 -4.838 -5.759 1.00 0.00 H new ATOM 22 N LEU A 2 -26.003 -3.527 -1.017 1.00 0.00 N ATOM 23 CA LEU A 2 -24.546 -3.787 -0.740 1.00 0.00 C ATOM 24 C LEU A 2 -23.921 -2.626 0.051 1.00 0.00 C ATOM 25 O LEU A 2 -23.718 -1.542 -0.469 1.00 0.00 O ATOM 26 CB LEU A 2 -23.858 -3.970 -2.107 1.00 0.00 C ATOM 27 CG LEU A 2 -23.174 -5.342 -2.198 1.00 0.00 C ATOM 28 CD1 LEU A 2 -22.108 -5.479 -1.106 1.00 0.00 C ATOM 29 CD2 LEU A 2 -24.216 -6.457 -2.042 1.00 0.00 C ATOM 0 H LEU A 2 -26.637 -4.158 -0.527 1.00 0.00 H new ATOM 0 HA LEU A 2 -24.419 -4.679 -0.126 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -24.594 -3.873 -2.905 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -23.121 -3.181 -2.256 1.00 0.00 H new ATOM 0 HG LEU A 2 -22.695 -5.428 -3.173 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -21.632 -6.456 -1.183 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -21.357 -4.699 -1.231 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -22.576 -5.379 -0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -23.723 -7.427 -2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -24.706 -6.364 -1.073 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -24.960 -6.373 -2.834 1.00 0.00 H new ATOM 41 N PHE A 3 -23.616 -2.857 1.307 1.00 0.00 N ATOM 42 CA PHE A 3 -23.004 -1.789 2.157 1.00 0.00 C ATOM 43 C PHE A 3 -21.481 -1.937 2.144 1.00 0.00 C ATOM 44 O PHE A 3 -20.952 -2.968 2.525 1.00 0.00 O ATOM 45 CB PHE A 3 -23.552 -2.001 3.575 1.00 0.00 C ATOM 46 CG PHE A 3 -25.054 -1.808 3.602 1.00 0.00 C ATOM 47 CD1 PHE A 3 -25.615 -0.577 3.236 1.00 0.00 C ATOM 48 CD2 PHE A 3 -25.885 -2.865 3.992 1.00 0.00 C ATOM 49 CE1 PHE A 3 -27.004 -0.404 3.263 1.00 0.00 C ATOM 50 CE2 PHE A 3 -27.275 -2.692 4.019 1.00 0.00 C ATOM 51 CZ PHE A 3 -27.834 -1.462 3.654 1.00 0.00 C ATOM 0 H PHE A 3 -23.767 -3.747 1.782 1.00 0.00 H new ATOM 0 HA PHE A 3 -23.245 -0.791 1.792 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.303 -3.004 3.920 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -23.078 -1.300 4.262 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -24.975 0.239 2.933 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -25.454 -3.815 4.272 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -27.435 0.545 2.982 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -27.915 -3.508 4.321 1.00 0.00 H new ATOM 0 HZ PHE A 3 -28.906 -1.329 3.674 1.00 0.00 H new ATOM 61 N LEU A 4 -20.786 -0.913 1.701 1.00 0.00 N ATOM 62 CA LEU A 4 -19.286 -0.943 1.637 1.00 0.00 C ATOM 63 C LEU A 4 -18.822 -2.155 0.803 1.00 0.00 C ATOM 64 O LEU A 4 -19.442 -2.469 -0.197 1.00 0.00 O ATOM 65 CB LEU A 4 -18.814 -1.002 3.102 1.00 0.00 C ATOM 66 CG LEU A 4 -19.177 0.305 3.821 1.00 0.00 C ATOM 67 CD1 LEU A 4 -20.211 0.026 4.913 1.00 0.00 C ATOM 68 CD2 LEU A 4 -17.919 0.903 4.454 1.00 0.00 C ATOM 0 H LEU A 4 -21.203 -0.041 1.375 1.00 0.00 H new ATOM 0 HA LEU A 4 -18.860 -0.069 1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -19.279 -1.847 3.609 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -17.736 -1.161 3.140 1.00 0.00 H new ATOM 0 HG LEU A 4 -19.595 1.008 3.100 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -20.465 0.957 5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -21.109 -0.399 4.464 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -19.797 -0.679 5.634 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -18.175 1.831 4.965 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -17.502 0.197 5.172 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -17.183 1.108 3.677 1.00 0.00 H new ATOM 80 N ALA A 5 -17.754 -2.829 1.192 1.00 0.00 N ATOM 81 CA ALA A 5 -17.242 -4.019 0.429 1.00 0.00 C ATOM 82 C ALA A 5 -17.082 -3.688 -1.066 1.00 0.00 C ATOM 83 O ALA A 5 -17.480 -4.449 -1.933 1.00 0.00 O ATOM 84 CB ALA A 5 -18.275 -5.128 0.658 1.00 0.00 C ATOM 0 H ALA A 5 -17.208 -2.597 2.022 1.00 0.00 H new ATOM 0 HA ALA A 5 -16.253 -4.326 0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -17.965 -6.029 0.129 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -18.350 -5.341 1.724 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -19.246 -4.804 0.284 1.00 0.00 H new ATOM 90 N ARG A 6 -16.498 -2.548 -1.356 1.00 0.00 N ATOM 91 CA ARG A 6 -16.288 -2.112 -2.771 1.00 0.00 C ATOM 92 C ARG A 6 -15.200 -1.031 -2.802 1.00 0.00 C ATOM 93 O ARG A 6 -14.163 -1.208 -3.415 1.00 0.00 O ATOM 94 CB ARG A 6 -17.650 -1.565 -3.225 1.00 0.00 C ATOM 95 CG ARG A 6 -17.547 -0.956 -4.629 1.00 0.00 C ATOM 96 CD ARG A 6 -18.734 -0.016 -4.866 1.00 0.00 C ATOM 97 NE ARG A 6 -19.767 -0.851 -5.544 1.00 0.00 N ATOM 98 CZ ARG A 6 -20.193 -0.528 -6.738 1.00 0.00 C ATOM 99 NH1 ARG A 6 -19.430 -0.745 -7.779 1.00 0.00 N ATOM 100 NH2 ARG A 6 -21.376 0.011 -6.880 1.00 0.00 N ATOM 0 H ARG A 6 -16.152 -1.891 -0.657 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.956 -2.915 -3.429 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -18.389 -2.367 -3.224 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -17.998 -0.810 -2.520 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -16.610 -0.409 -4.732 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -17.539 -1.746 -5.380 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -19.110 0.388 -3.926 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -18.446 0.833 -5.486 1.00 0.00 H new ATOM 0 HE ARG A 6 -20.142 -1.676 -5.076 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -18.508 -1.164 -7.657 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -19.757 -0.495 -8.712 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -21.962 0.178 -6.062 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -21.713 0.265 -7.809 1.00 0.00 H new ATOM 114 N LEU A 7 -15.433 0.078 -2.137 1.00 0.00 N ATOM 115 CA LEU A 7 -14.423 1.184 -2.104 1.00 0.00 C ATOM 116 C LEU A 7 -13.197 0.765 -1.277 1.00 0.00 C ATOM 117 O LEU A 7 -12.106 1.252 -1.511 1.00 0.00 O ATOM 118 CB LEU A 7 -15.136 2.385 -1.464 1.00 0.00 C ATOM 119 CG LEU A 7 -15.412 3.455 -2.527 1.00 0.00 C ATOM 120 CD1 LEU A 7 -16.557 3.004 -3.440 1.00 0.00 C ATOM 121 CD2 LEU A 7 -15.803 4.767 -1.839 1.00 0.00 C ATOM 0 H LEU A 7 -16.287 0.264 -1.612 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.059 1.429 -3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -16.072 2.063 -1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.520 2.802 -0.667 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.513 3.604 -3.125 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -16.746 3.770 -4.192 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.283 2.071 -3.933 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -17.457 2.849 -2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -16.000 5.529 -2.593 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -16.700 4.610 -1.239 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -14.988 5.097 -1.194 1.00 0.00 H new ATOM 133 N ILE A 8 -13.363 -0.139 -0.326 1.00 0.00 N ATOM 134 CA ILE A 8 -12.200 -0.596 0.507 1.00 0.00 C ATOM 135 C ILE A 8 -11.152 -1.257 -0.399 1.00 0.00 C ATOM 136 O ILE A 8 -9.970 -1.124 -0.161 1.00 0.00 O ATOM 137 CB ILE A 8 -12.756 -1.602 1.530 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.746 -0.898 2.469 1.00 0.00 C ATOM 139 CG2 ILE A 8 -11.609 -2.184 2.367 1.00 0.00 C ATOM 140 CD1 ILE A 8 -14.613 -1.940 3.180 1.00 0.00 C ATOM 0 H ILE A 8 -14.255 -0.577 -0.095 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.717 0.236 1.019 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.263 -2.403 0.992 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.204 -0.300 3.202 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.376 -0.213 1.902 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.010 -2.895 3.089 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.902 -2.692 1.712 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.099 -1.379 2.896 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -15.314 -1.437 3.846 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.166 -2.519 2.440 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.977 -2.607 3.761 1.00 0.00 H new ATOM 152 N TRP A 9 -11.581 -1.952 -1.434 1.00 0.00 N ATOM 153 CA TRP A 9 -10.620 -2.620 -2.376 1.00 0.00 C ATOM 154 C TRP A 9 -9.659 -1.575 -2.958 1.00 0.00 C ATOM 155 O TRP A 9 -8.462 -1.790 -3.003 1.00 0.00 O ATOM 156 CB TRP A 9 -11.478 -3.226 -3.495 1.00 0.00 C ATOM 157 CG TRP A 9 -11.751 -4.670 -3.215 1.00 0.00 C ATOM 158 CD1 TRP A 9 -12.848 -5.144 -2.582 1.00 0.00 C ATOM 159 CD2 TRP A 9 -10.938 -5.831 -3.551 1.00 0.00 C ATOM 160 NE1 TRP A 9 -12.759 -6.522 -2.506 1.00 0.00 N ATOM 161 CE2 TRP A 9 -11.600 -6.993 -3.089 1.00 0.00 C ATOM 162 CE3 TRP A 9 -9.703 -5.987 -4.205 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -11.055 -8.266 -3.270 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -9.152 -7.264 -4.389 1.00 0.00 C ATOM 165 CH2 TRP A 9 -9.825 -8.401 -3.922 1.00 0.00 C ATOM 0 H TRP A 9 -12.565 -2.085 -1.666 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.023 -3.382 -1.874 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.418 -2.680 -3.578 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.965 -3.125 -4.451 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -13.660 -4.545 -2.199 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -13.464 -7.118 -2.072 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -9.175 -5.118 -4.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -11.579 -9.139 -2.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -8.203 -7.371 -4.894 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -9.394 -9.381 -4.065 1.00 0.00 H new ATOM 176 N TRP A 10 -10.178 -0.447 -3.393 1.00 0.00 N ATOM 177 CA TRP A 10 -9.303 0.627 -3.969 1.00 0.00 C ATOM 178 C TRP A 10 -8.367 1.154 -2.875 1.00 0.00 C ATOM 179 O TRP A 10 -7.183 1.340 -3.096 1.00 0.00 O ATOM 180 CB TRP A 10 -10.255 1.728 -4.457 1.00 0.00 C ATOM 181 CG TRP A 10 -10.553 1.554 -5.917 1.00 0.00 C ATOM 182 CD1 TRP A 10 -10.713 2.571 -6.796 1.00 0.00 C ATOM 183 CD2 TRP A 10 -10.734 0.324 -6.686 1.00 0.00 C ATOM 184 NE1 TRP A 10 -10.978 2.048 -8.047 1.00 0.00 N ATOM 185 CE2 TRP A 10 -11.000 0.669 -8.033 1.00 0.00 C ATOM 186 CE3 TRP A 10 -10.692 -1.041 -6.352 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -11.216 -0.307 -9.010 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -10.909 -2.023 -7.328 1.00 0.00 C ATOM 189 CH2 TRP A 10 -11.170 -1.658 -8.655 1.00 0.00 C ATOM 0 H TRP A 10 -11.173 -0.225 -3.373 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.681 0.265 -4.787 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.182 1.696 -3.884 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.807 2.707 -4.285 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.645 3.622 -6.558 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.138 2.614 -8.881 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.490 -1.336 -5.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.417 -0.019 -10.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -10.875 -3.067 -7.055 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -11.335 -2.420 -9.403 1.00 0.00 H new ATOM 200 N LEU A 11 -8.897 1.382 -1.694 1.00 0.00 N ATOM 201 CA LEU A 11 -8.064 1.885 -0.555 1.00 0.00 C ATOM 202 C LEU A 11 -6.999 0.837 -0.200 1.00 0.00 C ATOM 203 O LEU A 11 -5.844 1.165 0.002 1.00 0.00 O ATOM 204 CB LEU A 11 -9.035 2.092 0.615 1.00 0.00 C ATOM 205 CG LEU A 11 -10.090 3.142 0.244 1.00 0.00 C ATOM 206 CD1 LEU A 11 -11.325 2.971 1.132 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.506 4.544 0.434 1.00 0.00 C ATOM 0 H LEU A 11 -9.882 1.239 -1.470 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.544 2.811 -0.800 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.521 1.149 0.866 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.487 2.413 1.501 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.379 3.010 -0.799 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.072 3.719 0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.742 1.974 0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.042 3.098 2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.256 5.289 0.170 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.212 4.678 1.475 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.633 4.665 -0.208 1.00 0.00 H new ATOM 219 N GLN A 12 -7.391 -0.419 -0.136 1.00 0.00 N ATOM 220 CA GLN A 12 -6.426 -1.519 0.192 1.00 0.00 C ATOM 221 C GLN A 12 -5.357 -1.621 -0.906 1.00 0.00 C ATOM 222 O GLN A 12 -4.197 -1.847 -0.613 1.00 0.00 O ATOM 223 CB GLN A 12 -7.257 -2.807 0.256 1.00 0.00 C ATOM 224 CG GLN A 12 -6.649 -3.768 1.282 1.00 0.00 C ATOM 225 CD GLN A 12 -7.263 -3.505 2.661 1.00 0.00 C ATOM 226 OE1 GLN A 12 -8.271 -4.087 3.010 1.00 0.00 O ATOM 227 NE2 GLN A 12 -6.700 -2.646 3.469 1.00 0.00 N ATOM 0 H GLN A 12 -8.349 -0.729 -0.299 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.909 -1.337 1.134 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.286 -2.573 0.529 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.287 -3.280 -0.725 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.833 -4.800 0.982 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.568 -3.636 1.323 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.854 -2.154 3.182 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.107 -2.467 4.387 1.00 0.00 H new ATOM 236 N TYR A 13 -5.738 -1.450 -2.156 1.00 0.00 N ATOM 237 CA TYR A 13 -4.746 -1.526 -3.281 1.00 0.00 C ATOM 238 C TYR A 13 -3.656 -0.462 -3.072 1.00 0.00 C ATOM 239 O TYR A 13 -2.481 -0.734 -3.239 1.00 0.00 O ATOM 240 CB TYR A 13 -5.537 -1.246 -4.569 1.00 0.00 C ATOM 241 CG TYR A 13 -5.675 -2.514 -5.382 1.00 0.00 C ATOM 242 CD1 TYR A 13 -4.567 -3.036 -6.060 1.00 0.00 C ATOM 243 CD2 TYR A 13 -6.912 -3.167 -5.460 1.00 0.00 C ATOM 244 CE1 TYR A 13 -4.695 -4.208 -6.815 1.00 0.00 C ATOM 245 CE2 TYR A 13 -7.040 -4.339 -6.215 1.00 0.00 C ATOM 246 CZ TYR A 13 -5.931 -4.860 -6.892 1.00 0.00 C ATOM 247 OH TYR A 13 -6.056 -6.015 -7.636 1.00 0.00 O ATOM 0 H TYR A 13 -6.698 -1.260 -2.444 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.256 -2.498 -3.331 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.524 -0.855 -4.321 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.030 -0.481 -5.157 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.613 -2.534 -6.001 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.768 -2.766 -4.937 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.840 -4.609 -7.338 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.994 -4.841 -6.275 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.979 -6.340 -7.583 1.00 0.00 H new ATOM 257 N PHE A 14 -4.048 0.739 -2.699 1.00 0.00 N ATOM 258 CA PHE A 14 -3.052 1.834 -2.461 1.00 0.00 C ATOM 259 C PHE A 14 -2.152 1.458 -1.273 1.00 0.00 C ATOM 260 O PHE A 14 -0.950 1.644 -1.327 1.00 0.00 O ATOM 261 CB PHE A 14 -3.881 3.086 -2.146 1.00 0.00 C ATOM 262 CG PHE A 14 -3.023 4.322 -2.298 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.262 4.783 -1.217 1.00 0.00 C ATOM 264 CD2 PHE A 14 -2.989 5.007 -3.519 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.467 5.928 -1.356 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.193 6.152 -3.658 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.433 6.613 -2.576 1.00 0.00 C ATOM 0 H PHE A 14 -5.021 1.006 -2.549 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.403 2.001 -3.320 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.739 3.143 -2.816 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.273 3.027 -1.131 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.288 4.255 -0.275 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.576 4.653 -4.353 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.880 6.282 -0.521 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.166 6.679 -4.600 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.821 7.496 -2.683 1.00 0.00 H new ATOM 277 N ILE A 15 -2.728 0.928 -0.214 1.00 0.00 N ATOM 278 CA ILE A 15 -1.918 0.523 0.985 1.00 0.00 C ATOM 279 C ILE A 15 -0.918 -0.573 0.574 1.00 0.00 C ATOM 280 O ILE A 15 0.232 -0.543 0.973 1.00 0.00 O ATOM 281 CB ILE A 15 -2.932 0.000 2.019 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.771 1.168 2.556 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.203 -0.667 3.193 1.00 0.00 C ATOM 284 CD1 ILE A 15 -5.059 0.630 3.187 1.00 0.00 C ATOM 0 H ILE A 15 -3.730 0.758 -0.129 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.340 1.348 1.400 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.577 -0.731 1.532 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.199 1.730 3.295 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.011 1.858 1.747 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.934 -1.031 3.915 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.609 -1.503 2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.548 0.059 3.674 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.653 1.461 3.567 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.633 0.088 2.436 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.809 -0.043 4.008 1.00 0.00 H new ATOM 296 N THR A 16 -1.354 -1.526 -0.226 1.00 0.00 N ATOM 297 CA THR A 16 -0.444 -2.629 -0.687 1.00 0.00 C ATOM 298 C THR A 16 0.750 -2.024 -1.444 1.00 0.00 C ATOM 299 O THR A 16 1.881 -2.439 -1.265 1.00 0.00 O ATOM 300 CB THR A 16 -1.300 -3.505 -1.619 1.00 0.00 C ATOM 301 OG1 THR A 16 -2.352 -4.101 -0.872 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.448 -4.610 -2.252 1.00 0.00 C ATOM 0 H THR A 16 -2.309 -1.585 -0.581 1.00 0.00 H new ATOM 0 HA THR A 16 -0.041 -3.213 0.140 1.00 0.00 H new ATOM 0 HB THR A 16 -1.710 -2.876 -2.409 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.054 -3.437 -0.709 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.071 -5.219 -2.908 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.358 -4.161 -2.832 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.025 -5.238 -1.468 1.00 0.00 H new ATOM 310 N ARG A 17 0.493 -1.039 -2.279 1.00 0.00 N ATOM 311 CA ARG A 17 1.592 -0.377 -3.054 1.00 0.00 C ATOM 312 C ARG A 17 2.541 0.337 -2.081 1.00 0.00 C ATOM 313 O ARG A 17 3.746 0.203 -2.183 1.00 0.00 O ATOM 314 CB ARG A 17 0.894 0.626 -3.981 1.00 0.00 C ATOM 315 CG ARG A 17 1.847 1.064 -5.101 1.00 0.00 C ATOM 316 CD ARG A 17 1.399 0.452 -6.435 1.00 0.00 C ATOM 317 NE ARG A 17 2.327 -0.690 -6.688 1.00 0.00 N ATOM 318 CZ ARG A 17 2.528 -1.107 -7.912 1.00 0.00 C ATOM 319 NH1 ARG A 17 1.715 -1.986 -8.440 1.00 0.00 N ATOM 320 NH2 ARG A 17 3.540 -0.642 -8.601 1.00 0.00 N ATOM 0 H ARG A 17 -0.439 -0.665 -2.456 1.00 0.00 H new ATOM 0 HA ARG A 17 2.189 -1.087 -3.626 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.000 0.174 -4.410 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.569 1.495 -3.409 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.860 2.151 -5.175 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.864 0.749 -4.869 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.365 0.112 -6.382 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.452 1.185 -7.240 1.00 0.00 H new ATOM 0 HE ARG A 17 2.803 -1.144 -5.909 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.928 -2.343 -7.898 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.868 -2.314 -9.394 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.169 0.044 -8.183 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.699 -0.965 -9.555 1.00 0.00 H new ATOM 334 N ALA A 18 1.996 1.081 -1.141 1.00 0.00 N ATOM 335 CA ALA A 18 2.845 1.808 -0.140 1.00 0.00 C ATOM 336 C ALA A 18 3.748 0.816 0.612 1.00 0.00 C ATOM 337 O ALA A 18 4.914 1.087 0.836 1.00 0.00 O ATOM 338 CB ALA A 18 1.861 2.480 0.824 1.00 0.00 C ATOM 0 H ALA A 18 0.992 1.215 -1.025 1.00 0.00 H new ATOM 0 HA ALA A 18 3.500 2.538 -0.616 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.415 3.031 1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.222 3.168 0.271 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.245 1.719 1.304 1.00 0.00 H new ATOM 344 N GLU A 19 3.214 -0.328 0.988 1.00 0.00 N ATOM 345 CA GLU A 19 4.030 -1.351 1.717 1.00 0.00 C ATOM 346 C GLU A 19 5.145 -1.877 0.801 1.00 0.00 C ATOM 347 O GLU A 19 6.265 -2.052 1.243 1.00 0.00 O ATOM 348 CB GLU A 19 3.057 -2.468 2.108 1.00 0.00 C ATOM 349 CG GLU A 19 3.687 -3.337 3.202 1.00 0.00 C ATOM 350 CD GLU A 19 3.722 -4.795 2.741 1.00 0.00 C ATOM 351 OE1 GLU A 19 4.639 -5.142 2.013 1.00 0.00 O ATOM 352 OE2 GLU A 19 2.832 -5.538 3.120 1.00 0.00 O ATOM 0 H GLU A 19 2.244 -0.595 0.819 1.00 0.00 H new ATOM 0 HA GLU A 19 4.515 -0.936 2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.120 -2.040 2.464 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.818 -3.078 1.237 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.697 -2.990 3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.114 -3.250 4.125 1.00 0.00 H new ATOM 359 N ALA A 20 4.853 -2.113 -0.465 1.00 0.00 N ATOM 360 CA ALA A 20 5.906 -2.611 -1.414 1.00 0.00 C ATOM 361 C ALA A 20 7.065 -1.601 -1.454 1.00 0.00 C ATOM 362 O ALA A 20 8.225 -1.975 -1.445 1.00 0.00 O ATOM 363 CB ALA A 20 5.222 -2.711 -2.780 1.00 0.00 C ATOM 0 H ALA A 20 3.930 -1.981 -0.879 1.00 0.00 H new ATOM 0 HA ALA A 20 6.317 -3.575 -1.115 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.938 -3.070 -3.520 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.385 -3.406 -2.718 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.856 -1.728 -3.076 1.00 0.00 H new ATOM 369 N HIS A 21 6.746 -0.323 -1.474 1.00 0.00 N ATOM 370 CA HIS A 21 7.803 0.739 -1.489 1.00 0.00 C ATOM 371 C HIS A 21 8.576 0.714 -0.155 1.00 0.00 C ATOM 372 O HIS A 21 9.730 1.096 -0.098 1.00 0.00 O ATOM 373 CB HIS A 21 7.057 2.072 -1.650 1.00 0.00 C ATOM 374 CG HIS A 21 6.582 2.238 -3.070 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.458 2.353 -4.138 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.323 2.311 -3.612 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.721 2.488 -5.255 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.412 2.468 -4.992 1.00 0.00 N ATOM 0 H HIS A 21 5.789 0.029 -1.481 1.00 0.00 H new ATOM 0 HA HIS A 21 8.523 0.590 -2.293 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.207 2.105 -0.969 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.714 2.899 -1.380 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.401 2.255 -3.052 1.00 0.00 H new ATOM 0 HE1 HIS A 21 7.138 2.599 -6.245 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.644 2.550 -5.658 1.00 0.00 H new ATOM 386 N LEU A 22 7.942 0.267 0.910 1.00 0.00 N ATOM 387 CA LEU A 22 8.611 0.201 2.250 1.00 0.00 C ATOM 388 C LEU A 22 9.325 -1.148 2.483 1.00 0.00 C ATOM 389 O LEU A 22 9.836 -1.378 3.565 1.00 0.00 O ATOM 390 CB LEU A 22 7.479 0.374 3.271 1.00 0.00 C ATOM 391 CG LEU A 22 7.300 1.855 3.614 1.00 0.00 C ATOM 392 CD1 LEU A 22 5.906 2.077 4.207 1.00 0.00 C ATOM 393 CD2 LEU A 22 8.357 2.270 4.641 1.00 0.00 C ATOM 0 H LEU A 22 6.975 -0.059 0.904 1.00 0.00 H new ATOM 0 HA LEU A 22 9.382 0.967 2.333 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.550 -0.028 2.867 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.705 -0.192 4.175 1.00 0.00 H new ATOM 0 HG LEU A 22 7.412 2.453 2.710 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.778 3.132 4.451 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.150 1.779 3.481 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.796 1.479 5.112 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.231 3.324 4.887 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.242 1.671 5.544 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.352 2.111 4.224 1.00 0.00 H new ATOM 405 N GLN A 23 9.377 -2.037 1.509 1.00 0.00 N ATOM 406 CA GLN A 23 10.069 -3.350 1.729 1.00 0.00 C ATOM 407 C GLN A 23 11.449 -3.398 1.039 1.00 0.00 C ATOM 408 O GLN A 23 11.915 -4.457 0.661 1.00 0.00 O ATOM 409 CB GLN A 23 9.124 -4.411 1.147 1.00 0.00 C ATOM 410 CG GLN A 23 9.203 -5.691 1.992 1.00 0.00 C ATOM 411 CD GLN A 23 9.550 -6.895 1.106 1.00 0.00 C ATOM 412 OE1 GLN A 23 8.792 -7.841 1.029 1.00 0.00 O ATOM 413 NE2 GLN A 23 10.668 -6.905 0.432 1.00 0.00 N ATOM 0 H GLN A 23 8.973 -1.909 0.581 1.00 0.00 H new ATOM 0 HA GLN A 23 10.268 -3.517 2.788 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.101 -4.034 1.135 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.396 -4.628 0.114 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.957 -5.575 2.770 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.251 -5.863 2.494 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.308 -6.113 0.493 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.902 -7.705 -0.156 1.00 0.00 H new ATOM 422 N VAL A 24 12.114 -2.275 0.876 1.00 0.00 N ATOM 423 CA VAL A 24 13.466 -2.283 0.215 1.00 0.00 C ATOM 424 C VAL A 24 14.515 -1.523 1.051 1.00 0.00 C ATOM 425 O VAL A 24 15.561 -1.150 0.546 1.00 0.00 O ATOM 426 CB VAL A 24 13.282 -1.631 -1.167 1.00 0.00 C ATOM 427 CG1 VAL A 24 12.547 -2.598 -2.101 1.00 0.00 C ATOM 428 CG2 VAL A 24 12.480 -0.325 -1.057 1.00 0.00 C ATOM 0 H VAL A 24 11.782 -1.356 1.170 1.00 0.00 H new ATOM 0 HA VAL A 24 13.839 -3.303 0.123 1.00 0.00 H new ATOM 0 HB VAL A 24 14.269 -1.402 -1.570 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.419 -2.133 -3.078 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.129 -3.513 -2.208 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.570 -2.837 -1.682 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.364 0.115 -2.047 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.497 -0.536 -0.637 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.009 0.374 -0.409 1.00 0.00 H new ATOM 438 N TRP A 25 14.251 -1.299 2.318 1.00 0.00 N ATOM 439 CA TRP A 25 15.221 -0.575 3.195 1.00 0.00 C ATOM 440 C TRP A 25 15.191 -1.193 4.600 1.00 0.00 C ATOM 441 O TRP A 25 14.383 -0.823 5.436 1.00 0.00 O ATOM 442 CB TRP A 25 14.745 0.886 3.209 1.00 0.00 C ATOM 443 CG TRP A 25 15.904 1.790 2.934 1.00 0.00 C ATOM 444 CD1 TRP A 25 16.110 2.462 1.777 1.00 0.00 C ATOM 445 CD2 TRP A 25 17.016 2.133 3.811 1.00 0.00 C ATOM 446 NE1 TRP A 25 17.278 3.195 1.889 1.00 0.00 N ATOM 447 CE2 TRP A 25 17.873 3.025 3.123 1.00 0.00 C ATOM 448 CE3 TRP A 25 17.360 1.759 5.122 1.00 0.00 C ATOM 449 CZ2 TRP A 25 19.032 3.530 3.719 1.00 0.00 C ATOM 450 CZ3 TRP A 25 18.523 2.264 5.723 1.00 0.00 C ATOM 451 CH2 TRP A 25 19.357 3.147 5.024 1.00 0.00 C ATOM 0 H TRP A 25 13.393 -1.592 2.785 1.00 0.00 H new ATOM 0 HA TRP A 25 16.249 -0.642 2.840 1.00 0.00 H new ATOM 0 HB2 TRP A 25 13.968 1.034 2.459 1.00 0.00 H new ATOM 0 HB3 TRP A 25 14.304 1.127 4.176 1.00 0.00 H new ATOM 0 HD1 TRP A 25 15.468 2.431 0.909 1.00 0.00 H new ATOM 0 HE1 TRP A 25 17.654 3.789 1.150 1.00 0.00 H new ATOM 0 HE3 TRP A 25 16.725 1.079 5.670 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 19.671 4.210 3.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 18.777 1.970 6.731 1.00 0.00 H new ATOM 0 HH2 TRP A 25 20.251 3.532 5.493 1.00 0.00 H new ATOM 462 N ILE A 26 16.063 -2.141 4.856 1.00 0.00 N ATOM 463 CA ILE A 26 16.103 -2.810 6.197 1.00 0.00 C ATOM 464 C ILE A 26 17.462 -3.512 6.404 1.00 0.00 C ATOM 465 O ILE A 26 17.815 -4.397 5.644 1.00 0.00 O ATOM 466 CB ILE A 26 14.921 -3.803 6.187 1.00 0.00 C ATOM 467 CG1 ILE A 26 14.878 -4.582 7.507 1.00 0.00 C ATOM 468 CG2 ILE A 26 15.031 -4.793 5.016 1.00 0.00 C ATOM 469 CD1 ILE A 26 13.481 -5.175 7.711 1.00 0.00 C ATOM 0 H ILE A 26 16.754 -2.482 4.188 1.00 0.00 H new ATOM 0 HA ILE A 26 16.008 -2.107 7.024 1.00 0.00 H new ATOM 0 HB ILE A 26 14.004 -3.226 6.067 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.623 -5.377 7.495 1.00 0.00 H new ATOM 0 HG13 ILE A 26 15.129 -3.923 8.338 1.00 0.00 H new ATOM 0 HG21 ILE A 26 14.184 -5.478 5.038 1.00 0.00 H new ATOM 0 HG22 ILE A 26 15.030 -4.244 4.074 1.00 0.00 H new ATOM 0 HG23 ILE A 26 15.958 -5.360 5.104 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.454 -5.728 8.650 1.00 0.00 H new ATOM 0 HD12 ILE A 26 12.745 -4.371 7.742 1.00 0.00 H new ATOM 0 HD13 ILE A 26 13.248 -5.849 6.886 1.00 0.00 H new ATOM 481 N PRO A 27 18.187 -3.099 7.425 1.00 0.00 N ATOM 482 CA PRO A 27 19.519 -3.706 7.719 1.00 0.00 C ATOM 483 C PRO A 27 19.468 -5.193 8.151 1.00 0.00 C ATOM 484 O PRO A 27 20.298 -5.950 7.683 1.00 0.00 O ATOM 485 CB PRO A 27 20.113 -2.780 8.783 1.00 0.00 C ATOM 486 CG PRO A 27 18.947 -2.118 9.434 1.00 0.00 C ATOM 487 CD PRO A 27 17.856 -2.036 8.396 1.00 0.00 C ATOM 0 HA PRO A 27 20.138 -3.766 6.824 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.700 -3.343 9.509 1.00 0.00 H new ATOM 0 HB3 PRO A 27 20.781 -2.045 8.334 1.00 0.00 H new ATOM 0 HG2 PRO A 27 18.613 -2.688 10.301 1.00 0.00 H new ATOM 0 HG3 PRO A 27 19.217 -1.124 9.791 1.00 0.00 H new ATOM 0 HD2 PRO A 27 16.873 -2.196 8.840 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.835 -1.056 7.919 1.00 0.00 H new ATOM 495 N PRO A 28 18.538 -5.605 9.003 1.00 0.00 N ATOM 496 CA PRO A 28 18.484 -7.041 9.419 1.00 0.00 C ATOM 497 C PRO A 28 18.057 -7.931 8.240 1.00 0.00 C ATOM 498 O PRO A 28 17.036 -7.697 7.620 1.00 0.00 O ATOM 499 CB PRO A 28 17.437 -7.062 10.534 1.00 0.00 C ATOM 500 CG PRO A 28 16.574 -5.879 10.258 1.00 0.00 C ATOM 501 CD PRO A 28 17.473 -4.835 9.661 1.00 0.00 C ATOM 0 HA PRO A 28 19.450 -7.424 9.748 1.00 0.00 H new ATOM 0 HB2 PRO A 28 16.860 -7.986 10.519 1.00 0.00 H new ATOM 0 HB3 PRO A 28 17.903 -6.993 11.517 1.00 0.00 H new ATOM 0 HG2 PRO A 28 15.768 -6.137 9.572 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.109 -5.514 11.174 1.00 0.00 H new ATOM 0 HD2 PRO A 28 16.937 -4.209 8.948 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.876 -4.172 10.427 1.00 0.00 H new ATOM 509 N LEU A 29 18.844 -8.944 7.942 1.00 0.00 N ATOM 510 CA LEU A 29 18.543 -9.892 6.812 1.00 0.00 C ATOM 511 C LEU A 29 18.381 -9.140 5.476 1.00 0.00 C ATOM 512 O LEU A 29 17.425 -9.344 4.749 1.00 0.00 O ATOM 513 CB LEU A 29 17.249 -10.631 7.196 1.00 0.00 C ATOM 514 CG LEU A 29 17.482 -11.504 8.436 1.00 0.00 C ATOM 515 CD1 LEU A 29 16.685 -10.946 9.618 1.00 0.00 C ATOM 516 CD2 LEU A 29 17.021 -12.935 8.147 1.00 0.00 C ATOM 0 H LEU A 29 19.704 -9.158 8.447 1.00 0.00 H new ATOM 0 HA LEU A 29 19.364 -10.594 6.665 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.456 -9.910 7.394 1.00 0.00 H new ATOM 0 HB3 LEU A 29 16.916 -11.251 6.364 1.00 0.00 H new ATOM 0 HG LEU A 29 18.544 -11.503 8.681 1.00 0.00 H new ATOM 0 HD11 LEU A 29 16.853 -11.569 10.497 1.00 0.00 H new ATOM 0 HD12 LEU A 29 17.011 -9.927 9.828 1.00 0.00 H new ATOM 0 HD13 LEU A 29 15.623 -10.944 9.372 1.00 0.00 H new ATOM 0 HD21 LEU A 29 17.186 -13.555 9.028 1.00 0.00 H new ATOM 0 HD22 LEU A 29 15.960 -12.932 7.899 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.588 -13.338 7.308 1.00 0.00 H new ATOM 528 N ASN A 30 19.317 -8.280 5.148 1.00 0.00 N ATOM 529 CA ASN A 30 19.236 -7.512 3.860 1.00 0.00 C ATOM 530 C ASN A 30 19.724 -8.374 2.680 1.00 0.00 C ATOM 531 O ASN A 30 19.222 -8.250 1.577 1.00 0.00 O ATOM 532 CB ASN A 30 20.092 -6.243 4.042 1.00 0.00 C ATOM 533 CG ASN A 30 21.563 -6.578 4.327 1.00 0.00 C ATOM 534 OD1 ASN A 30 22.338 -6.792 3.419 1.00 0.00 O ATOM 535 ND2 ASN A 30 21.989 -6.624 5.560 1.00 0.00 N ATOM 0 H ASN A 30 20.137 -8.075 5.718 1.00 0.00 H new ATOM 0 HA ASN A 30 18.207 -7.237 3.627 1.00 0.00 H new ATOM 0 HB2 ASN A 30 20.027 -5.630 3.143 1.00 0.00 H new ATOM 0 HB3 ASN A 30 19.690 -5.649 4.863 1.00 0.00 H new ATOM 0 HD21 ASN A 30 22.967 -6.839 5.754 1.00 0.00 H new ATOM 0 HD22 ASN A 30 21.344 -6.445 6.330 1.00 0.00 H new ATOM 542 N VAL A 31 20.684 -9.245 2.904 1.00 0.00 N ATOM 543 CA VAL A 31 21.203 -10.124 1.807 1.00 0.00 C ATOM 544 C VAL A 31 21.061 -11.594 2.232 1.00 0.00 C ATOM 545 O VAL A 31 21.304 -11.937 3.376 1.00 0.00 O ATOM 546 CB VAL A 31 22.677 -9.725 1.625 1.00 0.00 C ATOM 547 CG1 VAL A 31 23.421 -10.776 0.788 1.00 0.00 C ATOM 548 CG2 VAL A 31 22.756 -8.377 0.901 1.00 0.00 C ATOM 0 H VAL A 31 21.133 -9.384 3.809 1.00 0.00 H new ATOM 0 HA VAL A 31 20.657 -10.008 0.871 1.00 0.00 H new ATOM 0 HB VAL A 31 23.140 -9.655 2.609 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.462 -10.476 0.670 1.00 0.00 H new ATOM 0 HG12 VAL A 31 23.376 -11.741 1.292 1.00 0.00 H new ATOM 0 HG13 VAL A 31 22.953 -10.857 -0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.801 -8.094 0.772 1.00 0.00 H new ATOM 0 HG22 VAL A 31 22.279 -8.460 -0.076 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.244 -7.617 1.491 1.00 0.00 H new ATOM 558 N ARG A 32 20.670 -12.452 1.319 1.00 0.00 N ATOM 559 CA ARG A 32 20.505 -13.903 1.648 1.00 0.00 C ATOM 560 C ARG A 32 21.272 -14.771 0.636 1.00 0.00 C ATOM 561 O ARG A 32 21.310 -14.473 -0.545 1.00 0.00 O ATOM 562 CB ARG A 32 18.997 -14.166 1.568 1.00 0.00 C ATOM 563 CG ARG A 32 18.643 -15.387 2.423 1.00 0.00 C ATOM 564 CD ARG A 32 17.125 -15.594 2.433 1.00 0.00 C ATOM 565 NE ARG A 32 16.861 -16.463 3.618 1.00 0.00 N ATOM 566 CZ ARG A 32 16.630 -17.741 3.460 1.00 0.00 C ATOM 567 NH1 ARG A 32 17.636 -18.567 3.318 1.00 0.00 N ATOM 568 NH2 ARG A 32 15.398 -18.185 3.443 1.00 0.00 N ATOM 0 H ARG A 32 20.457 -12.206 0.352 1.00 0.00 H new ATOM 0 HA ARG A 32 20.902 -14.150 2.633 1.00 0.00 H new ATOM 0 HB2 ARG A 32 18.446 -13.293 1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 32 18.702 -14.336 0.533 1.00 0.00 H new ATOM 0 HG2 ARG A 32 19.137 -16.274 2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 32 19.006 -15.247 3.441 1.00 0.00 H new ATOM 0 HD2 ARG A 32 16.598 -14.644 2.515 1.00 0.00 H new ATOM 0 HD3 ARG A 32 16.785 -16.068 1.512 1.00 0.00 H new ATOM 0 HE ARG A 32 16.861 -16.059 4.554 1.00 0.00 H new ATOM 0 HH11 ARG A 32 18.592 -18.213 3.331 1.00 0.00 H new ATOM 0 HH12 ARG A 32 17.463 -19.565 3.194 1.00 0.00 H new ATOM 0 HH21 ARG A 32 14.620 -17.535 3.553 1.00 0.00 H new ATOM 0 HH22 ARG A 32 15.217 -19.181 3.320 1.00 0.00 H new ATOM 582 N GLY A 33 21.877 -15.840 1.101 1.00 0.00 N ATOM 583 CA GLY A 33 22.648 -16.744 0.194 1.00 0.00 C ATOM 584 C GLY A 33 24.087 -16.867 0.699 1.00 0.00 C ATOM 585 O GLY A 33 24.335 -17.745 1.510 1.00 0.00 O ATOM 586 OXT GLY A 33 24.914 -16.081 0.269 1.00 0.00 O ATOM 0 H GLY A 33 21.868 -16.125 2.080 1.00 0.00 H new ATOM 0 HA2 GLY A 33 22.179 -17.727 0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 33 22.640 -16.350 -0.822 1.00 0.00 H new TER 590 GLY A 33