USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 425 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 49 THR OG1 : rot 1:sc= 1.12 USER MOD Set 1.2: A 51 THR OG1 : rot 97:sc= 0.414 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 149:sc= 0.643 (180deg=0.198) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 120:sc= -1.17 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.198 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.11 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.084) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 37 ASN : amide:sc=-0.00867 K(o=-0.0087,f=-2.7!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -129:sc= 1.05 (180deg=-0.409) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.688 -1.892 -4.533 1.00 15.35 N ATOM 2 CA MET A 1 -13.527 -1.541 -5.674 1.00 64.15 C ATOM 3 C MET A 1 -12.898 -0.411 -6.484 1.00 23.20 C ATOM 4 O MET A 1 -12.741 0.706 -5.992 1.00 10.33 O ATOM 5 CB MET A 1 -14.922 -1.130 -5.202 1.00 30.42 C ATOM 6 CG MET A 1 -15.775 -2.300 -4.735 1.00 51.25 C ATOM 7 SD MET A 1 -15.498 -2.713 -3.003 1.00 5.34 S ATOM 8 CE MET A 1 -16.522 -4.172 -2.835 1.00 31.54 C ATOM 0 H1 MET A 1 -13.287 -2.225 -3.751 1.00 15.35 H new ATOM 0 H2 MET A 1 -12.026 -2.646 -4.808 1.00 15.35 H new ATOM 0 H3 MET A 1 -12.152 -1.055 -4.226 1.00 15.35 H new ATOM 0 HA MET A 1 -13.612 -2.419 -6.314 1.00 64.15 H new ATOM 0 HB2 MET A 1 -14.824 -0.414 -4.386 1.00 30.42 H new ATOM 0 HB3 MET A 1 -15.436 -0.618 -6.016 1.00 30.42 H new ATOM 0 HG2 MET A 1 -16.828 -2.059 -4.883 1.00 51.25 H new ATOM 0 HG3 MET A 1 -15.558 -3.172 -5.352 1.00 51.25 H new ATOM 0 HE1 MET A 1 -16.456 -4.547 -1.814 1.00 31.54 H new ATOM 0 HE2 MET A 1 -17.557 -3.918 -3.062 1.00 31.54 H new ATOM 0 HE3 MET A 1 -16.177 -4.940 -3.527 1.00 31.54 H new ATOM 18 N THR A 2 -12.538 -0.710 -7.728 1.00 31.03 N ATOM 19 CA THR A 2 -11.925 0.280 -8.605 1.00 51.24 C ATOM 20 C THR A 2 -12.971 0.962 -9.479 1.00 42.33 C ATOM 21 O THR A 2 -13.880 0.315 -9.999 1.00 23.34 O ATOM 22 CB THR A 2 -10.854 -0.358 -9.509 1.00 44.04 C ATOM 23 OG1 THR A 2 -11.468 -1.264 -10.432 1.00 33.43 O ATOM 24 CG2 THR A 2 -9.815 -1.096 -8.680 1.00 65.01 C ATOM 0 H THR A 2 -12.660 -1.630 -8.151 1.00 31.03 H new ATOM 0 HA THR A 2 -11.452 1.023 -7.962 1.00 51.24 H new ATOM 0 HB THR A 2 -10.355 0.439 -10.061 1.00 44.04 H new ATOM 0 HG1 THR A 2 -10.780 -1.664 -11.004 1.00 33.43 H new ATOM 0 HG21 THR A 2 -9.069 -1.538 -9.341 1.00 65.01 H new ATOM 0 HG22 THR A 2 -9.328 -0.397 -8.000 1.00 65.01 H new ATOM 0 HG23 THR A 2 -10.301 -1.883 -8.104 1.00 65.01 H new ATOM 32 N PHE A 3 -12.836 2.275 -9.638 1.00 14.21 N ATOM 33 CA PHE A 3 -13.770 3.047 -10.450 1.00 11.03 C ATOM 34 C PHE A 3 -13.095 3.558 -11.719 1.00 1.44 C ATOM 35 O PHE A 3 -11.910 3.894 -11.713 1.00 51.21 O ATOM 36 CB PHE A 3 -14.328 4.223 -9.645 1.00 63.43 C ATOM 37 CG PHE A 3 -15.587 3.894 -8.896 1.00 1.05 C ATOM 38 CD1 PHE A 3 -15.561 3.018 -7.822 1.00 40.25 C ATOM 39 CD2 PHE A 3 -16.797 4.460 -9.265 1.00 64.04 C ATOM 40 CE1 PHE A 3 -16.718 2.714 -7.130 1.00 60.15 C ATOM 41 CE2 PHE A 3 -17.957 4.159 -8.577 1.00 41.21 C ATOM 42 CZ PHE A 3 -17.918 3.284 -7.509 1.00 21.42 C ATOM 0 H PHE A 3 -12.089 2.826 -9.215 1.00 14.21 H new ATOM 0 HA PHE A 3 -14.591 2.390 -10.737 1.00 11.03 H new ATOM 0 HB2 PHE A 3 -13.571 4.560 -8.937 1.00 63.43 H new ATOM 0 HB3 PHE A 3 -14.524 5.055 -10.321 1.00 63.43 H new ATOM 0 HD1 PHE A 3 -14.626 2.568 -7.523 1.00 40.25 H new ATOM 0 HD2 PHE A 3 -16.834 5.144 -10.100 1.00 64.04 H new ATOM 0 HE1 PHE A 3 -16.684 2.031 -6.294 1.00 60.15 H new ATOM 0 HE2 PHE A 3 -18.893 4.608 -8.874 1.00 41.21 H new ATOM 0 HZ PHE A 3 -18.824 3.046 -6.971 1.00 21.42 H new ATOM 52 N LYS A 4 -13.856 3.614 -12.807 1.00 3.25 N ATOM 53 CA LYS A 4 -13.333 4.085 -14.083 1.00 54.54 C ATOM 54 C LYS A 4 -14.203 5.205 -14.647 1.00 41.11 C ATOM 55 O LYS A 4 -15.406 5.032 -14.845 1.00 61.11 O ATOM 56 CB LYS A 4 -13.260 2.930 -15.085 1.00 3.33 C ATOM 57 CG LYS A 4 -12.891 3.367 -16.491 1.00 44.53 C ATOM 58 CD LYS A 4 -12.505 2.182 -17.361 1.00 33.45 C ATOM 59 CE LYS A 4 -13.714 1.324 -17.701 1.00 60.12 C ATOM 60 NZ LYS A 4 -13.541 0.614 -18.999 1.00 34.34 N1+ ATOM 0 H LYS A 4 -14.838 3.339 -12.830 1.00 3.25 H new ATOM 0 HA LYS A 4 -12.330 4.476 -13.914 1.00 54.54 H new ATOM 0 HB2 LYS A 4 -12.527 2.203 -14.736 1.00 3.33 H new ATOM 0 HB3 LYS A 4 -14.224 2.423 -15.113 1.00 3.33 H new ATOM 0 HG2 LYS A 4 -13.733 3.892 -16.942 1.00 44.53 H new ATOM 0 HG3 LYS A 4 -12.062 4.073 -16.448 1.00 44.53 H new ATOM 0 HD2 LYS A 4 -12.041 2.540 -18.280 1.00 33.45 H new ATOM 0 HD3 LYS A 4 -11.761 1.576 -16.844 1.00 33.45 H new ATOM 0 HE2 LYS A 4 -13.877 0.595 -16.907 1.00 60.12 H new ATOM 0 HE3 LYS A 4 -14.604 1.952 -17.746 1.00 60.12 H new ATOM 0 HZ1 LYS A 4 -14.385 0.040 -19.196 1.00 34.34 H new ATOM 0 HZ2 LYS A 4 -13.410 1.310 -19.761 1.00 34.34 H new ATOM 0 HZ3 LYS A 4 -12.706 -0.004 -18.948 1.00 34.34 H new ATOM 74 N LEU A 5 -13.586 6.353 -14.905 1.00 1.44 N ATOM 75 CA LEU A 5 -14.303 7.502 -15.448 1.00 1.13 C ATOM 76 C LEU A 5 -14.155 7.569 -16.964 1.00 71.35 C ATOM 77 O LEU A 5 -13.070 7.836 -17.482 1.00 1.22 O ATOM 78 CB LEU A 5 -13.786 8.796 -14.817 1.00 31.14 C ATOM 79 CG LEU A 5 -13.488 8.738 -13.318 1.00 44.21 C ATOM 80 CD1 LEU A 5 -12.053 8.299 -13.076 1.00 25.24 C ATOM 81 CD2 LEU A 5 -13.751 10.090 -12.671 1.00 23.24 C ATOM 0 H LEU A 5 -12.591 6.513 -14.747 1.00 1.44 H new ATOM 0 HA LEU A 5 -15.360 7.385 -15.209 1.00 1.13 H new ATOM 0 HB2 LEU A 5 -12.875 9.092 -15.337 1.00 31.14 H new ATOM 0 HB3 LEU A 5 -14.522 9.581 -14.991 1.00 31.14 H new ATOM 0 HG LEU A 5 -14.152 8.004 -12.862 1.00 44.21 H new ATOM 0 HD11 LEU A 5 -11.859 8.264 -12.004 1.00 25.24 H new ATOM 0 HD12 LEU A 5 -11.898 7.309 -13.506 1.00 25.24 H new ATOM 0 HD13 LEU A 5 -11.371 9.009 -13.545 1.00 25.24 H new ATOM 0 HD21 LEU A 5 -13.534 10.031 -11.604 1.00 23.24 H new ATOM 0 HD22 LEU A 5 -13.112 10.844 -13.130 1.00 23.24 H new ATOM 0 HD23 LEU A 5 -14.796 10.365 -12.814 1.00 23.24 H new ATOM 93 N ILE A 6 -15.254 7.325 -17.672 1.00 24.13 N ATOM 94 CA ILE A 6 -15.247 7.361 -19.129 1.00 62.22 C ATOM 95 C ILE A 6 -16.017 8.568 -19.652 1.00 53.35 C ATOM 96 O ILE A 6 -17.246 8.551 -19.719 1.00 75.11 O ATOM 97 CB ILE A 6 -15.856 6.079 -19.727 1.00 63.11 C ATOM 98 CG1 ILE A 6 -15.230 4.841 -19.080 1.00 32.15 C ATOM 99 CG2 ILE A 6 -15.658 6.052 -21.235 1.00 54.12 C ATOM 100 CD1 ILE A 6 -15.830 3.539 -19.561 1.00 20.03 C ATOM 0 H ILE A 6 -16.160 7.100 -17.260 1.00 24.13 H new ATOM 0 HA ILE A 6 -14.204 7.436 -19.438 1.00 62.22 H new ATOM 0 HB ILE A 6 -16.926 6.072 -19.520 1.00 63.11 H new ATOM 0 HG12 ILE A 6 -14.159 4.836 -19.285 1.00 32.15 H new ATOM 0 HG13 ILE A 6 -15.347 4.908 -17.998 1.00 32.15 H new ATOM 0 HG21 ILE A 6 -16.094 5.140 -21.643 1.00 54.12 H new ATOM 0 HG22 ILE A 6 -16.146 6.918 -21.682 1.00 54.12 H new ATOM 0 HG23 ILE A 6 -14.592 6.078 -21.463 1.00 54.12 H new ATOM 0 HD11 ILE A 6 -15.338 2.705 -19.060 1.00 20.03 H new ATOM 0 HD12 ILE A 6 -16.895 3.523 -19.332 1.00 20.03 H new ATOM 0 HD13 ILE A 6 -15.689 3.450 -20.638 1.00 20.03 H new ATOM 112 N ILE A 7 -15.286 9.614 -20.025 1.00 30.14 N ATOM 113 CA ILE A 7 -15.900 10.829 -20.546 1.00 34.51 C ATOM 114 C ILE A 7 -16.166 10.711 -22.043 1.00 52.33 C ATOM 115 O ILE A 7 -15.238 10.711 -22.850 1.00 72.34 O ATOM 116 CB ILE A 7 -15.016 12.062 -20.288 1.00 62.11 C ATOM 117 CG1 ILE A 7 -14.692 12.182 -18.797 1.00 32.31 C ATOM 118 CG2 ILE A 7 -15.705 13.322 -20.789 1.00 14.31 C ATOM 119 CD1 ILE A 7 -13.452 11.419 -18.384 1.00 75.32 C ATOM 0 H ILE A 7 -14.268 9.644 -19.976 1.00 30.14 H new ATOM 0 HA ILE A 7 -16.846 10.955 -20.020 1.00 34.51 H new ATOM 0 HB ILE A 7 -14.081 11.941 -20.835 1.00 62.11 H new ATOM 0 HG12 ILE A 7 -14.562 13.235 -18.545 1.00 32.31 H new ATOM 0 HG13 ILE A 7 -15.542 11.819 -18.219 1.00 32.31 H new ATOM 0 HG21 ILE A 7 -15.067 14.185 -20.599 1.00 14.31 H new ATOM 0 HG22 ILE A 7 -15.889 13.235 -21.860 1.00 14.31 H new ATOM 0 HG23 ILE A 7 -16.653 13.450 -20.267 1.00 14.31 H new ATOM 0 HD11 ILE A 7 -13.284 11.549 -17.315 1.00 75.32 H new ATOM 0 HD12 ILE A 7 -13.586 10.360 -18.604 1.00 75.32 H new ATOM 0 HD13 ILE A 7 -12.591 11.797 -18.936 1.00 75.32 H new ATOM 131 N ASN A 8 -17.441 10.614 -22.406 1.00 40.13 N ATOM 132 CA ASN A 8 -17.830 10.498 -23.807 1.00 12.04 C ATOM 133 C ASN A 8 -18.038 11.875 -24.430 1.00 11.01 C ATOM 134 O ASN A 8 -19.153 12.395 -24.454 1.00 0.32 O ATOM 135 CB ASN A 8 -19.110 9.669 -23.935 1.00 61.05 C ATOM 136 CG ASN A 8 -19.207 8.959 -25.272 1.00 42.52 C ATOM 137 OD1 ASN A 8 -18.674 9.430 -26.278 1.00 24.41 O ATOM 138 ND2 ASN A 8 -19.890 7.821 -25.289 1.00 64.13 N ATOM 0 H ASN A 8 -18.222 10.613 -21.750 1.00 40.13 H new ATOM 0 HA ASN A 8 -17.024 9.995 -24.342 1.00 12.04 H new ATOM 0 HB2 ASN A 8 -19.145 8.933 -23.132 1.00 61.05 H new ATOM 0 HB3 ASN A 8 -19.975 10.320 -23.808 1.00 61.05 H new ATOM 0 HD21 ASN A 8 -19.990 7.299 -26.160 1.00 64.13 H new ATOM 0 HD22 ASN A 8 -20.315 7.468 -24.431 1.00 64.13 H new ATOM 145 N GLY A 9 -16.956 12.461 -24.933 1.00 55.13 N ATOM 146 CA GLY A 9 -17.041 13.772 -25.550 1.00 54.33 C ATOM 147 C GLY A 9 -16.400 13.809 -26.924 1.00 12.13 C ATOM 148 O GLY A 9 -15.555 12.974 -27.246 1.00 31.02 O ATOM 0 H GLY A 9 -16.022 12.051 -24.924 1.00 55.13 H new ATOM 0 HA2 GLY A 9 -18.088 14.064 -25.633 1.00 54.33 H new ATOM 0 HA3 GLY A 9 -16.556 14.505 -24.906 1.00 54.33 H new ATOM 152 N LYS A 10 -16.804 14.780 -27.736 1.00 45.12 N ATOM 153 CA LYS A 10 -16.265 14.924 -29.083 1.00 44.22 C ATOM 154 C LYS A 10 -14.954 15.703 -29.065 1.00 23.05 C ATOM 155 O LYS A 10 -14.092 15.510 -29.922 1.00 25.41 O ATOM 156 CB LYS A 10 -17.277 15.632 -29.987 1.00 31.12 C ATOM 157 CG LYS A 10 -16.736 15.956 -31.369 1.00 10.22 C ATOM 158 CD LYS A 10 -17.716 15.556 -32.459 1.00 41.21 C ATOM 159 CE LYS A 10 -19.027 16.317 -32.337 1.00 15.11 C ATOM 160 NZ LYS A 10 -19.916 16.083 -33.509 1.00 12.24 N1+ ATOM 0 H LYS A 10 -17.503 15.479 -27.485 1.00 45.12 H new ATOM 0 HA LYS A 10 -16.070 13.926 -29.477 1.00 44.22 H new ATOM 0 HB2 LYS A 10 -18.161 15.003 -30.090 1.00 31.12 H new ATOM 0 HB3 LYS A 10 -17.597 16.556 -29.506 1.00 31.12 H new ATOM 0 HG2 LYS A 10 -16.529 17.024 -31.439 1.00 10.22 H new ATOM 0 HG3 LYS A 10 -15.790 15.437 -31.521 1.00 10.22 H new ATOM 0 HD2 LYS A 10 -17.273 15.747 -33.436 1.00 41.21 H new ATOM 0 HD3 LYS A 10 -17.909 14.485 -32.401 1.00 41.21 H new ATOM 0 HE2 LYS A 10 -19.540 16.012 -31.425 1.00 15.11 H new ATOM 0 HE3 LYS A 10 -18.821 17.383 -32.245 1.00 15.11 H new ATOM 0 HZ1 LYS A 10 -20.799 16.619 -33.388 1.00 12.24 H new ATOM 0 HZ2 LYS A 10 -19.437 16.398 -34.377 1.00 12.24 H new ATOM 0 HZ3 LYS A 10 -20.134 15.069 -33.582 1.00 12.24 H new ATOM 174 N THR A 11 -14.808 16.584 -28.079 1.00 4.01 N ATOM 175 CA THR A 11 -13.602 17.393 -27.948 1.00 71.41 C ATOM 176 C THR A 11 -12.740 16.909 -26.788 1.00 70.40 C ATOM 177 O THR A 11 -11.520 17.079 -26.793 1.00 41.44 O ATOM 178 CB THR A 11 -13.942 18.880 -27.735 1.00 75.24 C ATOM 179 OG1 THR A 11 -14.833 19.330 -28.762 1.00 62.30 O ATOM 180 CG2 THR A 11 -12.680 19.730 -27.742 1.00 75.13 C ATOM 0 H THR A 11 -15.510 16.755 -27.360 1.00 4.01 H new ATOM 0 HA THR A 11 -13.047 17.286 -28.880 1.00 71.41 H new ATOM 0 HB THR A 11 -14.425 18.985 -26.764 1.00 75.24 H new ATOM 0 HG1 THR A 11 -15.046 20.276 -28.619 1.00 62.30 H new ATOM 0 HG21 THR A 11 -12.945 20.776 -27.590 1.00 75.13 H new ATOM 0 HG22 THR A 11 -12.017 19.403 -26.941 1.00 75.13 H new ATOM 0 HG23 THR A 11 -12.173 19.620 -28.700 1.00 75.13 H new ATOM 188 N LEU A 12 -13.380 16.303 -25.794 1.00 10.53 N ATOM 189 CA LEU A 12 -12.671 15.794 -24.625 1.00 24.45 C ATOM 190 C LEU A 12 -12.858 14.286 -24.490 1.00 20.43 C ATOM 191 O LEU A 12 -13.893 13.741 -24.873 1.00 60.15 O ATOM 192 CB LEU A 12 -13.164 16.496 -23.358 1.00 64.24 C ATOM 193 CG LEU A 12 -12.352 16.236 -22.088 1.00 74.53 C ATOM 194 CD1 LEU A 12 -12.424 17.433 -21.154 1.00 13.05 C ATOM 195 CD2 LEU A 12 -12.849 14.979 -21.387 1.00 70.04 C ATOM 0 H LEU A 12 -14.389 16.152 -25.774 1.00 10.53 H new ATOM 0 HA LEU A 12 -11.609 16.000 -24.757 1.00 24.45 H new ATOM 0 HB2 LEU A 12 -13.177 17.570 -23.543 1.00 64.24 H new ATOM 0 HB3 LEU A 12 -14.194 16.191 -23.175 1.00 64.24 H new ATOM 0 HG LEU A 12 -11.310 16.084 -22.370 1.00 74.53 H new ATOM 0 HD11 LEU A 12 -11.840 17.230 -20.256 1.00 13.05 H new ATOM 0 HD12 LEU A 12 -12.021 18.312 -21.657 1.00 13.05 H new ATOM 0 HD13 LEU A 12 -13.462 17.617 -20.878 1.00 13.05 H new ATOM 0 HD21 LEU A 12 -12.261 14.808 -20.485 1.00 70.04 H new ATOM 0 HD22 LEU A 12 -13.898 15.103 -21.118 1.00 70.04 H new ATOM 0 HD23 LEU A 12 -12.745 14.124 -22.055 1.00 70.04 H new ATOM 207 N LYS A 13 -11.849 13.617 -23.939 1.00 54.31 N ATOM 208 CA LYS A 13 -11.903 12.172 -23.749 1.00 1.32 C ATOM 209 C LYS A 13 -10.899 11.726 -22.691 1.00 1.23 C ATOM 210 O LYS A 13 -9.689 11.799 -22.899 1.00 52.21 O ATOM 211 CB LYS A 13 -11.622 11.452 -25.069 1.00 51.43 C ATOM 212 CG LYS A 13 -12.305 10.100 -25.183 1.00 3.42 C ATOM 213 CD LYS A 13 -13.733 10.238 -25.681 1.00 73.01 C ATOM 214 CE LYS A 13 -14.571 9.022 -25.315 1.00 63.41 C ATOM 215 NZ LYS A 13 -14.130 7.803 -26.047 1.00 44.44 N1+ ATOM 0 H LYS A 13 -10.985 14.053 -23.617 1.00 54.31 H new ATOM 0 HA LYS A 13 -12.905 11.912 -23.408 1.00 1.32 H new ATOM 0 HB2 LYS A 13 -11.948 12.085 -25.895 1.00 51.43 H new ATOM 0 HB3 LYS A 13 -10.546 11.316 -25.177 1.00 51.43 H new ATOM 0 HG2 LYS A 13 -11.741 9.463 -25.864 1.00 3.42 H new ATOM 0 HG3 LYS A 13 -12.304 9.607 -24.211 1.00 3.42 H new ATOM 0 HD2 LYS A 13 -14.184 11.134 -25.254 1.00 73.01 H new ATOM 0 HD3 LYS A 13 -13.731 10.368 -26.763 1.00 73.01 H new ATOM 0 HE2 LYS A 13 -14.504 8.845 -24.242 1.00 63.41 H new ATOM 0 HE3 LYS A 13 -15.619 9.222 -25.541 1.00 63.41 H new ATOM 0 HZ1 LYS A 13 -14.726 6.997 -25.770 1.00 44.44 H new ATOM 0 HZ2 LYS A 13 -14.218 7.962 -27.071 1.00 44.44 H new ATOM 0 HZ3 LYS A 13 -13.138 7.597 -25.812 1.00 44.44 H new ATOM 229 N GLY A 14 -11.411 11.261 -21.554 1.00 54.42 N ATOM 230 CA GLY A 14 -10.545 10.808 -20.482 1.00 2.12 C ATOM 231 C GLY A 14 -10.944 9.446 -19.951 1.00 75.42 C ATOM 232 O GLY A 14 -12.124 9.185 -19.718 1.00 63.11 O ATOM 0 H GLY A 14 -12.409 11.190 -21.357 1.00 54.42 H new ATOM 0 HA2 GLY A 14 -9.517 10.767 -20.842 1.00 2.12 H new ATOM 0 HA3 GLY A 14 -10.569 11.533 -19.669 1.00 2.12 H new ATOM 236 N GLU A 15 -9.958 8.574 -19.762 1.00 72.23 N ATOM 237 CA GLU A 15 -10.214 7.229 -19.258 1.00 3.51 C ATOM 238 C GLU A 15 -9.110 6.787 -18.302 1.00 1.22 C ATOM 239 O GLU A 15 -7.931 6.783 -18.656 1.00 65.14 O ATOM 240 CB GLU A 15 -10.326 6.238 -20.419 1.00 14.14 C ATOM 241 CG GLU A 15 -11.184 6.741 -21.567 1.00 35.14 C ATOM 242 CD GLU A 15 -11.533 5.646 -22.557 1.00 55.32 C ATOM 243 OE1 GLU A 15 -10.799 4.638 -22.607 1.00 22.32 O ATOM 244 OE2 GLU A 15 -12.538 5.799 -23.282 1.00 15.31 O1- ATOM 0 H GLU A 15 -8.976 8.774 -19.950 1.00 72.23 H new ATOM 0 HA GLU A 15 -11.158 7.246 -18.713 1.00 3.51 H new ATOM 0 HB2 GLU A 15 -9.327 6.016 -20.794 1.00 14.14 H new ATOM 0 HB3 GLU A 15 -10.743 5.302 -20.048 1.00 14.14 H new ATOM 0 HG2 GLU A 15 -12.103 7.171 -21.168 1.00 35.14 H new ATOM 0 HG3 GLU A 15 -10.657 7.541 -22.087 1.00 35.14 H new ATOM 251 N THR A 16 -9.500 6.416 -17.087 1.00 21.54 N ATOM 252 CA THR A 16 -8.545 5.974 -16.079 1.00 1.20 C ATOM 253 C THR A 16 -9.236 5.177 -14.978 1.00 52.23 C ATOM 254 O THR A 16 -10.372 5.471 -14.604 1.00 32.01 O ATOM 255 CB THR A 16 -7.804 7.167 -15.446 1.00 21.41 C ATOM 256 OG1 THR A 16 -7.058 6.730 -14.304 1.00 33.41 O ATOM 257 CG2 THR A 16 -8.784 8.254 -15.032 1.00 3.32 C ATOM 0 H THR A 16 -10.472 6.413 -16.777 1.00 21.54 H new ATOM 0 HA THR A 16 -7.823 5.335 -16.587 1.00 1.20 H new ATOM 0 HB THR A 16 -7.122 7.579 -16.189 1.00 21.41 H new ATOM 0 HG1 THR A 16 -6.588 7.494 -13.908 1.00 33.41 H new ATOM 0 HG21 THR A 16 -8.238 9.086 -14.588 1.00 3.32 H new ATOM 0 HG22 THR A 16 -9.330 8.605 -15.908 1.00 3.32 H new ATOM 0 HG23 THR A 16 -9.488 7.851 -14.303 1.00 3.32 H new ATOM 265 N THR A 17 -8.544 4.167 -14.460 1.00 42.53 N ATOM 266 CA THR A 17 -9.091 3.327 -13.403 1.00 1.45 C ATOM 267 C THR A 17 -8.042 3.032 -12.336 1.00 74.25 C ATOM 268 O THR A 17 -6.844 3.004 -12.620 1.00 42.51 O ATOM 269 CB THR A 17 -9.628 1.997 -13.962 1.00 43.21 C ATOM 270 OG1 THR A 17 -10.249 2.214 -15.233 1.00 52.43 O ATOM 271 CG2 THR A 17 -10.628 1.370 -13.004 1.00 13.34 C ATOM 0 H THR A 17 -7.602 3.911 -14.756 1.00 42.53 H new ATOM 0 HA THR A 17 -9.915 3.882 -12.954 1.00 1.45 H new ATOM 0 HB THR A 17 -8.787 1.314 -14.081 1.00 43.21 H new ATOM 0 HG1 THR A 17 -9.788 1.685 -15.917 1.00 52.43 H new ATOM 0 HG21 THR A 17 -10.993 0.432 -13.422 1.00 13.34 H new ATOM 0 HG22 THR A 17 -10.143 1.177 -12.047 1.00 13.34 H new ATOM 0 HG23 THR A 17 -11.466 2.051 -12.856 1.00 13.34 H new ATOM 279 N THR A 18 -8.499 2.810 -11.108 1.00 40.42 N ATOM 280 CA THR A 18 -7.600 2.517 -9.999 1.00 72.45 C ATOM 281 C THR A 18 -8.377 2.096 -8.758 1.00 70.13 C ATOM 282 O THR A 18 -9.572 2.368 -8.640 1.00 43.25 O ATOM 283 CB THR A 18 -6.720 3.733 -9.653 1.00 73.30 C ATOM 284 OG1 THR A 18 -5.907 3.440 -8.511 1.00 32.51 O ATOM 285 CG2 THR A 18 -7.576 4.958 -9.372 1.00 71.22 C ATOM 0 H THR A 18 -9.487 2.828 -10.856 1.00 40.42 H new ATOM 0 HA THR A 18 -6.960 1.695 -10.319 1.00 72.45 H new ATOM 0 HB THR A 18 -6.080 3.946 -10.509 1.00 73.30 H new ATOM 0 HG1 THR A 18 -5.349 4.217 -8.298 1.00 32.51 H new ATOM 0 HG21 THR A 18 -6.932 5.804 -9.130 1.00 71.22 H new ATOM 0 HG22 THR A 18 -8.172 5.196 -10.253 1.00 71.22 H new ATOM 0 HG23 THR A 18 -8.238 4.754 -8.531 1.00 71.22 H new ATOM 293 N GLU A 19 -7.691 1.431 -7.833 1.00 13.01 N ATOM 294 CA GLU A 19 -8.320 0.973 -6.599 1.00 53.14 C ATOM 295 C GLU A 19 -8.355 2.090 -5.559 1.00 63.34 C ATOM 296 O GLU A 19 -7.532 3.005 -5.589 1.00 14.04 O ATOM 297 CB GLU A 19 -7.571 -0.238 -6.039 1.00 12.24 C ATOM 298 CG GLU A 19 -8.379 -1.040 -5.032 1.00 52.52 C ATOM 299 CD GLU A 19 -8.133 -0.598 -3.602 1.00 43.01 C ATOM 300 OE1 GLU A 19 -7.435 0.420 -3.409 1.00 34.33 O ATOM 301 OE2 GLU A 19 -8.636 -1.270 -2.678 1.00 40.31 O1- ATOM 0 H GLU A 19 -6.701 1.198 -7.914 1.00 13.01 H new ATOM 0 HA GLU A 19 -9.345 0.683 -6.829 1.00 53.14 H new ATOM 0 HB2 GLU A 19 -7.283 -0.890 -6.864 1.00 12.24 H new ATOM 0 HB3 GLU A 19 -6.650 0.102 -5.565 1.00 12.24 H new ATOM 0 HG2 GLU A 19 -9.440 -0.941 -5.262 1.00 52.52 H new ATOM 0 HG3 GLU A 19 -8.129 -2.096 -5.130 1.00 52.52 H new ATOM 308 N ALA A 20 -9.312 2.006 -4.642 1.00 73.01 N ATOM 309 CA ALA A 20 -9.454 3.008 -3.592 1.00 24.33 C ATOM 310 C ALA A 20 -9.769 2.355 -2.250 1.00 50.12 C ATOM 311 O ALA A 20 -9.790 1.129 -2.134 1.00 0.24 O ATOM 312 CB ALA A 20 -10.538 4.010 -3.961 1.00 21.43 C ATOM 0 H ALA A 20 -10.001 1.255 -4.604 1.00 73.01 H new ATOM 0 HA ALA A 20 -8.505 3.536 -3.496 1.00 24.33 H new ATOM 0 HB1 ALA A 20 -10.633 4.752 -3.168 1.00 21.43 H new ATOM 0 HB2 ALA A 20 -10.271 4.508 -4.893 1.00 21.43 H new ATOM 0 HB3 ALA A 20 -11.487 3.489 -4.086 1.00 21.43 H new ATOM 318 N VAL A 21 -10.012 3.182 -1.238 1.00 62.00 N ATOM 319 CA VAL A 21 -10.326 2.685 0.097 1.00 60.23 C ATOM 320 C VAL A 21 -11.500 1.714 0.059 1.00 63.31 C ATOM 321 O VAL A 21 -11.413 0.598 0.573 1.00 62.31 O ATOM 322 CB VAL A 21 -10.658 3.839 1.060 1.00 33.45 C ATOM 323 CG1 VAL A 21 -11.015 3.298 2.437 1.00 12.12 C ATOM 324 CG2 VAL A 21 -9.493 4.813 1.147 1.00 32.32 C ATOM 0 H VAL A 21 -9.998 4.199 -1.317 1.00 62.00 H new ATOM 0 HA VAL A 21 -9.440 2.164 0.459 1.00 60.23 H new ATOM 0 HB VAL A 21 -11.522 4.377 0.671 1.00 33.45 H new ATOM 0 HG11 VAL A 21 -11.247 4.128 3.105 1.00 12.12 H new ATOM 0 HG12 VAL A 21 -11.883 2.643 2.357 1.00 12.12 H new ATOM 0 HG13 VAL A 21 -10.171 2.735 2.837 1.00 12.12 H new ATOM 0 HG21 VAL A 21 -9.746 5.622 1.832 1.00 32.32 H new ATOM 0 HG22 VAL A 21 -8.609 4.291 1.512 1.00 32.32 H new ATOM 0 HG23 VAL A 21 -9.289 5.225 0.159 1.00 32.32 H new ATOM 334 N ASP A 22 -12.597 2.144 -0.553 1.00 14.51 N ATOM 335 CA ASP A 22 -13.790 1.312 -0.659 1.00 72.04 C ATOM 336 C ASP A 22 -14.657 1.753 -1.834 1.00 35.04 C ATOM 337 O ASP A 22 -14.287 2.652 -2.589 1.00 35.31 O ATOM 338 CB ASP A 22 -14.599 1.374 0.638 1.00 62.42 C ATOM 339 CG ASP A 22 -13.967 0.562 1.752 1.00 14.11 C ATOM 340 OD1 ASP A 22 -13.665 -0.628 1.522 1.00 44.22 O ATOM 341 OD2 ASP A 22 -13.774 1.116 2.854 1.00 52.14 O1- ATOM 0 H ASP A 22 -12.685 3.064 -0.984 1.00 14.51 H new ATOM 0 HA ASP A 22 -13.471 0.284 -0.831 1.00 72.04 H new ATOM 0 HB2 ASP A 22 -14.691 2.412 0.956 1.00 62.42 H new ATOM 0 HB3 ASP A 22 -15.608 1.007 0.452 1.00 62.42 H new ATOM 346 N ALA A 23 -15.814 1.114 -1.983 1.00 2.12 N ATOM 347 CA ALA A 23 -16.733 1.441 -3.065 1.00 14.43 C ATOM 348 C ALA A 23 -17.412 2.785 -2.821 1.00 10.12 C ATOM 349 O ALA A 23 -17.719 3.515 -3.763 1.00 2.51 O ATOM 350 CB ALA A 23 -17.775 0.343 -3.222 1.00 21.14 C ATOM 0 H ALA A 23 -16.136 0.367 -1.367 1.00 2.12 H new ATOM 0 HA ALA A 23 -16.157 1.516 -3.988 1.00 14.43 H new ATOM 0 HB1 ALA A 23 -18.455 0.600 -4.034 1.00 21.14 H new ATOM 0 HB2 ALA A 23 -17.278 -0.600 -3.450 1.00 21.14 H new ATOM 0 HB3 ALA A 23 -18.339 0.241 -2.295 1.00 21.14 H new ATOM 356 N ALA A 24 -17.644 3.104 -1.552 1.00 41.32 N ATOM 357 CA ALA A 24 -18.285 4.361 -1.185 1.00 52.32 C ATOM 358 C ALA A 24 -17.262 5.486 -1.070 1.00 3.04 C ATOM 359 O ALA A 24 -17.603 6.664 -1.181 1.00 1.34 O ATOM 360 CB ALA A 24 -19.049 4.202 0.120 1.00 11.32 C ATOM 0 H ALA A 24 -17.398 2.509 -0.761 1.00 41.32 H new ATOM 0 HA ALA A 24 -18.989 4.626 -1.974 1.00 52.32 H new ATOM 0 HB1 ALA A 24 -19.523 5.148 0.382 1.00 11.32 H new ATOM 0 HB2 ALA A 24 -19.813 3.434 0.003 1.00 11.32 H new ATOM 0 HB3 ALA A 24 -18.359 3.910 0.912 1.00 11.32 H new ATOM 366 N THR A 25 -16.005 5.116 -0.843 1.00 70.42 N ATOM 367 CA THR A 25 -14.932 6.093 -0.710 1.00 34.03 C ATOM 368 C THR A 25 -14.391 6.505 -2.074 1.00 61.00 C ATOM 369 O THR A 25 -13.949 7.639 -2.260 1.00 73.14 O ATOM 370 CB THR A 25 -13.775 5.543 0.145 1.00 5.30 C ATOM 371 OG1 THR A 25 -14.294 4.821 1.267 1.00 15.25 O ATOM 372 CG2 THR A 25 -12.878 6.671 0.632 1.00 11.43 C ATOM 0 H THR A 25 -15.705 4.146 -0.747 1.00 70.42 H new ATOM 0 HA THR A 25 -15.358 6.965 -0.214 1.00 34.03 H new ATOM 0 HB THR A 25 -13.182 4.871 -0.476 1.00 5.30 H new ATOM 0 HG1 THR A 25 -13.552 4.473 1.804 1.00 15.25 H new ATOM 0 HG21 THR A 25 -12.068 6.258 1.234 1.00 11.43 H new ATOM 0 HG22 THR A 25 -12.460 7.200 -0.225 1.00 11.43 H new ATOM 0 HG23 THR A 25 -13.462 7.365 1.237 1.00 11.43 H new ATOM 380 N ALA A 26 -14.427 5.577 -3.025 1.00 54.42 N ATOM 381 CA ALA A 26 -13.943 5.845 -4.373 1.00 12.11 C ATOM 382 C ALA A 26 -15.010 6.540 -5.212 1.00 53.12 C ATOM 383 O ALA A 26 -14.698 7.221 -6.188 1.00 31.01 O ATOM 384 CB ALA A 26 -13.501 4.552 -5.042 1.00 51.23 C ATOM 0 H ALA A 26 -14.787 4.633 -2.886 1.00 54.42 H new ATOM 0 HA ALA A 26 -13.085 6.514 -4.298 1.00 12.11 H new ATOM 0 HB1 ALA A 26 -13.142 4.767 -6.048 1.00 51.23 H new ATOM 0 HB2 ALA A 26 -12.699 4.097 -4.460 1.00 51.23 H new ATOM 0 HB3 ALA A 26 -14.345 3.864 -5.097 1.00 51.23 H new ATOM 390 N GLU A 27 -16.269 6.361 -4.825 1.00 73.04 N ATOM 391 CA GLU A 27 -17.382 6.970 -5.545 1.00 71.40 C ATOM 392 C GLU A 27 -17.593 8.414 -5.099 1.00 11.11 C ATOM 393 O GLU A 27 -18.006 9.265 -5.887 1.00 0.04 O ATOM 394 CB GLU A 27 -18.664 6.164 -5.323 1.00 72.31 C ATOM 395 CG GLU A 27 -19.281 6.367 -3.949 1.00 42.04 C ATOM 396 CD GLU A 27 -20.513 5.510 -3.731 1.00 71.33 C ATOM 397 OE1 GLU A 27 -20.485 4.323 -4.118 1.00 10.02 O ATOM 398 OE2 GLU A 27 -21.504 6.027 -3.175 1.00 20.54 O1- ATOM 0 H GLU A 27 -16.544 5.800 -4.018 1.00 73.04 H new ATOM 0 HA GLU A 27 -17.139 6.967 -6.608 1.00 71.40 H new ATOM 0 HB2 GLU A 27 -19.394 6.441 -6.084 1.00 72.31 H new ATOM 0 HB3 GLU A 27 -18.446 5.105 -5.461 1.00 72.31 H new ATOM 0 HG2 GLU A 27 -18.540 6.133 -3.184 1.00 42.04 H new ATOM 0 HG3 GLU A 27 -19.547 7.417 -3.826 1.00 42.04 H new ATOM 405 N LYS A 28 -17.307 8.683 -3.829 1.00 10.01 N ATOM 406 CA LYS A 28 -17.464 10.022 -3.277 1.00 10.25 C ATOM 407 C LYS A 28 -16.322 10.931 -3.720 1.00 55.23 C ATOM 408 O LYS A 28 -16.474 12.152 -3.777 1.00 23.34 O ATOM 409 CB LYS A 28 -17.517 9.963 -1.748 1.00 24.34 C ATOM 410 CG LYS A 28 -16.166 9.710 -1.102 1.00 52.51 C ATOM 411 CD LYS A 28 -15.541 11.000 -0.594 1.00 61.24 C ATOM 412 CE LYS A 28 -16.016 11.333 0.811 1.00 2.13 C ATOM 413 NZ LYS A 28 -15.717 12.746 1.177 1.00 74.13 N1+ ATOM 0 H LYS A 28 -16.965 7.990 -3.163 1.00 10.01 H new ATOM 0 HA LYS A 28 -18.401 10.434 -3.652 1.00 10.25 H new ATOM 0 HB2 LYS A 28 -17.921 10.902 -1.370 1.00 24.34 H new ATOM 0 HB3 LYS A 28 -18.208 9.175 -1.447 1.00 24.34 H new ATOM 0 HG2 LYS A 28 -16.283 9.010 -0.274 1.00 52.51 H new ATOM 0 HG3 LYS A 28 -15.498 9.241 -1.824 1.00 52.51 H new ATOM 0 HD2 LYS A 28 -14.455 10.906 -0.600 1.00 61.24 H new ATOM 0 HD3 LYS A 28 -15.794 11.818 -1.268 1.00 61.24 H new ATOM 0 HE2 LYS A 28 -17.090 11.159 0.882 1.00 2.13 H new ATOM 0 HE3 LYS A 28 -15.536 10.663 1.525 1.00 2.13 H new ATOM 0 HZ1 LYS A 28 -16.056 12.934 2.142 1.00 74.13 H new ATOM 0 HZ2 LYS A 28 -14.690 12.906 1.134 1.00 74.13 H new ATOM 0 HZ3 LYS A 28 -16.195 13.386 0.511 1.00 74.13 H new ATOM 427 N VAL A 29 -15.181 10.329 -4.037 1.00 41.13 N ATOM 428 CA VAL A 29 -14.015 11.084 -4.480 1.00 14.40 C ATOM 429 C VAL A 29 -14.029 11.282 -5.991 1.00 73.51 C ATOM 430 O VAL A 29 -13.717 12.363 -6.490 1.00 24.14 O ATOM 431 CB VAL A 29 -12.705 10.381 -4.077 1.00 33.20 C ATOM 432 CG1 VAL A 29 -11.502 11.161 -4.585 1.00 72.20 C ATOM 433 CG2 VAL A 29 -12.638 10.204 -2.568 1.00 73.11 C ATOM 0 H VAL A 29 -15.039 9.320 -3.995 1.00 41.13 H new ATOM 0 HA VAL A 29 -14.063 12.056 -3.989 1.00 14.40 H new ATOM 0 HB VAL A 29 -12.687 9.393 -4.537 1.00 33.20 H new ATOM 0 HG11 VAL A 29 -10.586 10.649 -4.291 1.00 72.20 H new ATOM 0 HG12 VAL A 29 -11.546 11.230 -5.672 1.00 72.20 H new ATOM 0 HG13 VAL A 29 -11.511 12.163 -4.157 1.00 72.20 H new ATOM 0 HG21 VAL A 29 -11.706 9.706 -2.301 1.00 73.11 H new ATOM 0 HG22 VAL A 29 -12.679 11.180 -2.085 1.00 73.11 H new ATOM 0 HG23 VAL A 29 -13.481 9.599 -2.235 1.00 73.11 H new ATOM 443 N PHE A 30 -14.395 10.230 -6.717 1.00 31.13 N ATOM 444 CA PHE A 30 -14.449 10.287 -8.173 1.00 54.20 C ATOM 445 C PHE A 30 -15.532 11.256 -8.638 1.00 53.23 C ATOM 446 O PHE A 30 -15.487 11.765 -9.759 1.00 31.03 O ATOM 447 CB PHE A 30 -14.713 8.895 -8.750 1.00 40.11 C ATOM 448 CG PHE A 30 -13.465 8.082 -8.948 1.00 32.43 C ATOM 449 CD1 PHE A 30 -13.240 7.413 -10.140 1.00 21.02 C ATOM 450 CD2 PHE A 30 -12.518 7.987 -7.941 1.00 32.20 C ATOM 451 CE1 PHE A 30 -12.094 6.665 -10.326 1.00 24.24 C ATOM 452 CE2 PHE A 30 -11.369 7.240 -8.121 1.00 1.05 C ATOM 453 CZ PHE A 30 -11.157 6.577 -9.314 1.00 12.32 C ATOM 0 H PHE A 30 -14.659 9.328 -6.320 1.00 31.13 H new ATOM 0 HA PHE A 30 -13.485 10.645 -8.534 1.00 54.20 H new ATOM 0 HB2 PHE A 30 -15.386 8.356 -8.084 1.00 40.11 H new ATOM 0 HB3 PHE A 30 -15.226 8.998 -9.706 1.00 40.11 H new ATOM 0 HD1 PHE A 30 -13.970 7.477 -10.934 1.00 21.02 H new ATOM 0 HD2 PHE A 30 -12.679 8.502 -7.006 1.00 32.20 H new ATOM 0 HE1 PHE A 30 -11.930 6.150 -11.261 1.00 24.24 H new ATOM 0 HE2 PHE A 30 -10.637 7.175 -7.329 1.00 1.05 H new ATOM 0 HZ PHE A 30 -10.261 5.991 -9.456 1.00 12.32 H new ATOM 463 N LYS A 31 -16.508 11.506 -7.771 1.00 3.11 N ATOM 464 CA LYS A 31 -17.603 12.414 -8.090 1.00 43.23 C ATOM 465 C LYS A 31 -17.096 13.843 -8.251 1.00 44.53 C ATOM 466 O LYS A 31 -17.599 14.600 -9.081 1.00 34.13 O ATOM 467 CB LYS A 31 -18.672 12.361 -6.996 1.00 74.45 C ATOM 468 CG LYS A 31 -19.742 13.429 -7.140 1.00 54.22 C ATOM 469 CD LYS A 31 -19.397 14.675 -6.343 1.00 4.42 C ATOM 470 CE LYS A 31 -19.948 15.930 -7.004 1.00 24.34 C ATOM 471 NZ LYS A 31 -21.425 16.035 -6.850 1.00 73.33 N1+ ATOM 0 H LYS A 31 -16.562 11.091 -6.841 1.00 3.11 H new ATOM 0 HA LYS A 31 -18.043 12.095 -9.035 1.00 43.23 H new ATOM 0 HB2 LYS A 31 -19.146 11.379 -7.010 1.00 74.45 H new ATOM 0 HB3 LYS A 31 -18.191 12.469 -6.024 1.00 74.45 H new ATOM 0 HG2 LYS A 31 -19.858 13.690 -8.192 1.00 54.22 H new ATOM 0 HG3 LYS A 31 -20.700 13.034 -6.802 1.00 54.22 H new ATOM 0 HD2 LYS A 31 -19.801 14.586 -5.334 1.00 4.42 H new ATOM 0 HD3 LYS A 31 -18.314 14.759 -6.247 1.00 4.42 H new ATOM 0 HE2 LYS A 31 -19.474 16.809 -6.567 1.00 24.34 H new ATOM 0 HE3 LYS A 31 -19.693 15.924 -8.064 1.00 24.34 H new ATOM 0 HZ1 LYS A 31 -21.762 16.903 -7.314 1.00 73.33 H new ATOM 0 HZ2 LYS A 31 -21.879 15.209 -7.289 1.00 73.33 H new ATOM 0 HZ3 LYS A 31 -21.667 16.066 -5.839 1.00 73.33 H new ATOM 485 N GLN A 32 -16.095 14.204 -7.454 1.00 54.40 N ATOM 486 CA GLN A 32 -15.520 15.543 -7.509 1.00 54.13 C ATOM 487 C GLN A 32 -14.403 15.614 -8.546 1.00 51.02 C ATOM 488 O GLN A 32 -14.060 16.692 -9.031 1.00 60.30 O ATOM 489 CB GLN A 32 -14.983 15.948 -6.135 1.00 62.04 C ATOM 490 CG GLN A 32 -14.949 17.452 -5.914 1.00 65.45 C ATOM 491 CD GLN A 32 -16.300 18.014 -5.521 1.00 3.31 C ATOM 492 OE1 GLN A 32 -16.791 18.965 -6.131 1.00 21.30 O ATOM 493 NE2 GLN A 32 -16.909 17.429 -4.496 1.00 53.31 N ATOM 0 H GLN A 32 -15.666 13.588 -6.763 1.00 54.40 H new ATOM 0 HA GLN A 32 -16.308 16.237 -7.802 1.00 54.13 H new ATOM 0 HB2 GLN A 32 -15.601 15.490 -5.363 1.00 62.04 H new ATOM 0 HB3 GLN A 32 -13.976 15.549 -6.016 1.00 62.04 H new ATOM 0 HG2 GLN A 32 -14.222 17.685 -5.136 1.00 65.45 H new ATOM 0 HG3 GLN A 32 -14.607 17.942 -6.826 1.00 65.45 H new ATOM 0 HE21 GLN A 32 -16.465 16.644 -4.020 1.00 53.31 H new ATOM 0 HE22 GLN A 32 -17.821 17.765 -4.185 1.00 53.31 H new ATOM 502 N TYR A 33 -13.841 14.457 -8.881 1.00 2.51 N ATOM 503 CA TYR A 33 -12.760 14.389 -9.858 1.00 11.02 C ATOM 504 C TYR A 33 -13.138 15.123 -11.140 1.00 42.13 C ATOM 505 O TYR A 33 -12.462 16.067 -11.551 1.00 63.24 O ATOM 506 CB TYR A 33 -12.422 12.930 -10.173 1.00 15.35 C ATOM 507 CG TYR A 33 -11.197 12.422 -9.447 1.00 61.10 C ATOM 508 CD1 TYR A 33 -10.218 11.700 -10.117 1.00 41.15 C ATOM 509 CD2 TYR A 33 -11.020 12.663 -8.090 1.00 53.51 C ATOM 510 CE1 TYR A 33 -9.097 11.233 -9.458 1.00 23.03 C ATOM 511 CE2 TYR A 33 -9.902 12.201 -7.423 1.00 50.10 C ATOM 512 CZ TYR A 33 -8.943 11.487 -8.110 1.00 54.23 C ATOM 513 OH TYR A 33 -7.830 11.024 -7.449 1.00 42.34 O ATOM 0 H TYR A 33 -14.116 13.555 -8.491 1.00 2.51 H new ATOM 0 HA TYR A 33 -11.884 14.874 -9.428 1.00 11.02 H new ATOM 0 HB2 TYR A 33 -13.275 12.304 -9.911 1.00 15.35 H new ATOM 0 HB3 TYR A 33 -12.267 12.825 -11.247 1.00 15.35 H new ATOM 0 HD1 TYR A 33 -10.335 11.500 -11.172 1.00 41.15 H new ATOM 0 HD2 TYR A 33 -11.769 13.221 -7.548 1.00 53.51 H new ATOM 0 HE1 TYR A 33 -8.346 10.673 -9.994 1.00 23.03 H new ATOM 0 HE2 TYR A 33 -9.780 12.398 -6.368 1.00 50.10 H new ATOM 0 HH TYR A 33 -7.875 11.289 -6.507 1.00 42.34 H new ATOM 523 N PHE A 34 -14.224 14.683 -11.768 1.00 42.53 N ATOM 524 CA PHE A 34 -14.692 15.298 -13.005 1.00 12.11 C ATOM 525 C PHE A 34 -15.350 16.647 -12.727 1.00 72.21 C ATOM 526 O PHE A 34 -15.432 17.503 -13.607 1.00 45.01 O ATOM 527 CB PHE A 34 -15.682 14.372 -13.716 1.00 1.31 C ATOM 528 CG PHE A 34 -17.045 14.352 -13.084 1.00 2.03 C ATOM 529 CD1 PHE A 34 -17.355 13.422 -12.105 1.00 62.13 C ATOM 530 CD2 PHE A 34 -18.015 15.264 -13.469 1.00 32.51 C ATOM 531 CE1 PHE A 34 -18.607 13.401 -11.521 1.00 32.44 C ATOM 532 CE2 PHE A 34 -19.269 15.247 -12.888 1.00 32.40 C ATOM 533 CZ PHE A 34 -19.566 14.313 -11.914 1.00 11.44 C ATOM 0 H PHE A 34 -14.796 13.904 -11.441 1.00 42.53 H new ATOM 0 HA PHE A 34 -13.829 15.461 -13.650 1.00 12.11 H new ATOM 0 HB2 PHE A 34 -15.777 14.685 -14.756 1.00 1.31 H new ATOM 0 HB3 PHE A 34 -15.279 13.359 -13.723 1.00 1.31 H new ATOM 0 HD1 PHE A 34 -16.609 12.705 -11.795 1.00 62.13 H new ATOM 0 HD2 PHE A 34 -17.789 15.995 -14.231 1.00 32.51 H new ATOM 0 HE1 PHE A 34 -18.835 12.672 -10.758 1.00 32.44 H new ATOM 0 HE2 PHE A 34 -20.016 15.963 -13.195 1.00 32.40 H new ATOM 0 HZ PHE A 34 -20.546 14.296 -11.461 1.00 11.44 H new ATOM 543 N ASN A 35 -15.819 16.828 -11.496 1.00 73.45 N ATOM 544 CA ASN A 35 -16.471 18.071 -11.102 1.00 33.25 C ATOM 545 C ASN A 35 -15.600 19.274 -11.447 1.00 1.54 C ATOM 546 O ASN A 35 -16.103 20.318 -11.865 1.00 24.15 O ATOM 547 CB ASN A 35 -16.772 18.059 -9.602 1.00 33.43 C ATOM 548 CG ASN A 35 -17.680 19.200 -9.185 1.00 42.23 C ATOM 549 OD1 ASN A 35 -17.229 20.331 -9.005 1.00 2.52 O ATOM 550 ND2 ASN A 35 -18.966 18.908 -9.030 1.00 32.14 N ATOM 0 H ASN A 35 -15.759 16.130 -10.755 1.00 73.45 H new ATOM 0 HA ASN A 35 -17.408 18.152 -11.654 1.00 33.25 H new ATOM 0 HB2 ASN A 35 -17.239 17.111 -9.336 1.00 33.43 H new ATOM 0 HB3 ASN A 35 -15.837 18.121 -9.046 1.00 33.43 H new ATOM 0 HD21 ASN A 35 -19.624 19.636 -8.751 1.00 32.14 H new ATOM 0 HD22 ASN A 35 -19.296 17.956 -9.190 1.00 32.14 H new ATOM 557 N ASP A 36 -14.293 19.122 -11.268 1.00 44.34 N ATOM 558 CA ASP A 36 -13.351 20.197 -11.563 1.00 21.30 C ATOM 559 C ASP A 36 -13.334 20.512 -13.055 1.00 70.33 C ATOM 560 O ASP A 36 -13.134 21.657 -13.455 1.00 55.04 O ATOM 561 CB ASP A 36 -11.946 19.814 -11.094 1.00 43.24 C ATOM 562 CG ASP A 36 -11.025 21.013 -10.988 1.00 4.41 C ATOM 563 OD1 ASP A 36 -9.844 20.891 -11.375 1.00 2.20 O ATOM 564 OD2 ASP A 36 -11.485 22.075 -10.517 1.00 61.40 O1- ATOM 0 H ASP A 36 -13.861 18.266 -10.920 1.00 44.34 H new ATOM 0 HA ASP A 36 -13.676 21.089 -11.026 1.00 21.30 H new ATOM 0 HB2 ASP A 36 -12.011 19.323 -10.123 1.00 43.24 H new ATOM 0 HB3 ASP A 36 -11.518 19.091 -11.789 1.00 43.24 H new ATOM 569 N ASN A 37 -13.545 19.486 -13.874 1.00 62.30 N ATOM 570 CA ASN A 37 -13.553 19.653 -15.322 1.00 65.45 C ATOM 571 C ASN A 37 -14.809 20.389 -15.778 1.00 70.24 C ATOM 572 O ASN A 37 -14.862 20.920 -16.886 1.00 53.41 O ATOM 573 CB ASN A 37 -13.466 18.291 -16.014 1.00 52.22 C ATOM 574 CG ASN A 37 -12.135 17.604 -15.776 1.00 53.40 C ATOM 575 OD1 ASN A 37 -12.030 16.702 -14.945 1.00 51.53 O ATOM 576 ND2 ASN A 37 -11.112 18.030 -16.506 1.00 45.32 N ATOM 0 H ASN A 37 -13.713 18.531 -13.559 1.00 62.30 H new ATOM 0 HA ASN A 37 -12.684 20.250 -15.599 1.00 65.45 H new ATOM 0 HB2 ASN A 37 -14.271 17.651 -15.653 1.00 52.22 H new ATOM 0 HB3 ASN A 37 -13.618 18.421 -17.086 1.00 52.22 H new ATOM 0 HD21 ASN A 37 -10.191 17.606 -16.390 1.00 45.32 H new ATOM 0 HD22 ASN A 37 -11.246 18.781 -17.183 1.00 45.32 H new ATOM 583 N GLY A 38 -15.819 20.415 -14.914 1.00 54.05 N ATOM 584 CA GLY A 38 -17.062 21.088 -15.247 1.00 5.14 C ATOM 585 C GLY A 38 -17.747 20.479 -16.453 1.00 54.24 C ATOM 586 O GLY A 38 -18.399 21.183 -17.225 1.00 71.03 O ATOM 0 H GLY A 38 -15.799 19.983 -13.990 1.00 54.05 H new ATOM 0 HA2 GLY A 38 -17.735 21.045 -14.391 1.00 5.14 H new ATOM 0 HA3 GLY A 38 -16.860 22.141 -15.441 1.00 5.14 H new ATOM 590 N ILE A 39 -17.599 19.170 -16.617 1.00 60.34 N ATOM 591 CA ILE A 39 -18.209 18.466 -17.739 1.00 44.40 C ATOM 592 C ILE A 39 -19.729 18.459 -17.623 1.00 2.10 C ATOM 593 O ILE A 39 -20.294 17.758 -16.784 1.00 10.14 O ATOM 594 CB ILE A 39 -17.705 17.014 -17.835 1.00 24.24 C ATOM 595 CG1 ILE A 39 -16.183 16.988 -17.987 1.00 3.03 C ATOM 596 CG2 ILE A 39 -18.371 16.298 -19.000 1.00 53.24 C ATOM 597 CD1 ILE A 39 -15.578 15.616 -17.784 1.00 35.53 C ATOM 0 H ILE A 39 -17.062 18.574 -15.987 1.00 60.34 H new ATOM 0 HA ILE A 39 -17.919 19.002 -18.643 1.00 44.40 H new ATOM 0 HB ILE A 39 -17.968 16.492 -16.915 1.00 24.24 H new ATOM 0 HG12 ILE A 39 -15.919 17.349 -18.981 1.00 3.03 H new ATOM 0 HG13 ILE A 39 -15.743 17.680 -17.269 1.00 3.03 H new ATOM 0 HG21 ILE A 39 -18.004 15.273 -19.055 1.00 53.24 H new ATOM 0 HG22 ILE A 39 -19.451 16.290 -18.853 1.00 53.24 H new ATOM 0 HG23 ILE A 39 -18.136 16.817 -19.929 1.00 53.24 H new ATOM 0 HD11 ILE A 39 -14.496 15.673 -17.907 1.00 35.53 H new ATOM 0 HD12 ILE A 39 -15.811 15.261 -16.780 1.00 35.53 H new ATOM 0 HD13 ILE A 39 -15.990 14.924 -18.519 1.00 35.53 H new ATOM 609 N ASP A 40 -20.385 19.243 -18.472 1.00 20.35 N ATOM 610 CA ASP A 40 -21.841 19.325 -18.465 1.00 53.35 C ATOM 611 C ASP A 40 -22.451 18.225 -19.329 1.00 4.11 C ATOM 612 O ASP A 40 -22.105 18.078 -20.501 1.00 0.33 O ATOM 613 CB ASP A 40 -22.298 20.696 -18.968 1.00 31.23 C ATOM 614 CG ASP A 40 -21.668 21.836 -18.191 1.00 31.21 C ATOM 615 OD1 ASP A 40 -22.207 22.197 -17.124 1.00 21.22 O ATOM 616 OD2 ASP A 40 -20.635 22.367 -18.650 1.00 71.32 O1- ATOM 0 H ASP A 40 -19.932 19.830 -19.173 1.00 20.35 H new ATOM 0 HA ASP A 40 -22.183 19.189 -17.439 1.00 53.35 H new ATOM 0 HB2 ASP A 40 -22.045 20.796 -20.024 1.00 31.23 H new ATOM 0 HB3 ASP A 40 -23.383 20.764 -18.893 1.00 31.23 H new ATOM 621 N GLY A 41 -23.359 17.453 -18.741 1.00 55.40 N ATOM 622 CA GLY A 41 -24.001 16.375 -19.470 1.00 14.51 C ATOM 623 C GLY A 41 -24.697 15.388 -18.554 1.00 22.14 C ATOM 624 O GLY A 41 -25.114 15.743 -17.452 1.00 52.24 O ATOM 0 H GLY A 41 -23.662 17.555 -17.772 1.00 55.40 H new ATOM 0 HA2 GLY A 41 -24.727 16.794 -20.166 1.00 14.51 H new ATOM 0 HA3 GLY A 41 -23.255 15.849 -20.066 1.00 14.51 H new ATOM 628 N GLU A 42 -24.822 14.146 -19.011 1.00 22.23 N ATOM 629 CA GLU A 42 -25.474 13.106 -18.224 1.00 24.32 C ATOM 630 C GLU A 42 -24.449 12.305 -17.425 1.00 40.41 C ATOM 631 O GLU A 42 -23.911 11.310 -17.908 1.00 44.00 O ATOM 632 CB GLU A 42 -26.270 12.170 -19.135 1.00 74.13 C ATOM 633 CG GLU A 42 -26.899 10.996 -18.403 1.00 15.41 C ATOM 634 CD GLU A 42 -27.817 11.435 -17.278 1.00 64.42 C ATOM 635 OE1 GLU A 42 -27.982 10.660 -16.312 1.00 3.52 O ATOM 636 OE2 GLU A 42 -28.369 12.551 -17.364 1.00 15.41 O1- ATOM 0 H GLU A 42 -24.481 13.836 -19.921 1.00 22.23 H new ATOM 0 HA GLU A 42 -26.157 13.589 -17.525 1.00 24.32 H new ATOM 0 HB2 GLU A 42 -27.055 12.741 -19.631 1.00 74.13 H new ATOM 0 HB3 GLU A 42 -25.611 11.790 -19.915 1.00 74.13 H new ATOM 0 HG2 GLU A 42 -27.463 10.390 -19.112 1.00 15.41 H new ATOM 0 HG3 GLU A 42 -26.111 10.361 -17.998 1.00 15.41 H new ATOM 643 N TRP A 43 -24.185 12.749 -16.201 1.00 74.03 N ATOM 644 CA TRP A 43 -23.225 12.075 -15.335 1.00 72.23 C ATOM 645 C TRP A 43 -23.917 11.039 -14.456 1.00 53.32 C ATOM 646 O TRP A 43 -24.891 11.345 -13.767 1.00 73.03 O ATOM 647 CB TRP A 43 -22.492 13.094 -14.461 1.00 52.43 C ATOM 648 CG TRP A 43 -23.414 13.949 -13.644 1.00 72.22 C ATOM 649 CD1 TRP A 43 -23.957 15.148 -14.008 1.00 3.11 C ATOM 650 CD2 TRP A 43 -23.900 13.669 -12.327 1.00 61.32 C ATOM 651 NE1 TRP A 43 -24.750 15.631 -12.994 1.00 72.22 N ATOM 652 CE2 TRP A 43 -24.732 14.741 -11.953 1.00 75.21 C ATOM 653 CE3 TRP A 43 -23.713 12.615 -11.428 1.00 15.44 C ATOM 654 CZ2 TRP A 43 -25.375 14.789 -10.719 1.00 14.53 C ATOM 655 CZ3 TRP A 43 -24.352 12.665 -10.203 1.00 63.13 C ATOM 656 CH2 TRP A 43 -25.175 13.745 -9.858 1.00 31.13 C ATOM 0 H TRP A 43 -24.622 13.572 -15.786 1.00 74.03 H new ATOM 0 HA TRP A 43 -22.501 11.562 -15.968 1.00 72.23 H new ATOM 0 HB2 TRP A 43 -21.811 12.566 -13.794 1.00 52.43 H new ATOM 0 HB3 TRP A 43 -21.882 13.735 -15.097 1.00 52.43 H new ATOM 0 HD1 TRP A 43 -23.788 15.644 -14.953 1.00 3.11 H new ATOM 0 HE1 TRP A 43 -25.268 16.510 -13.014 1.00 72.22 H new ATOM 0 HE3 TRP A 43 -23.081 11.778 -11.685 1.00 15.44 H new ATOM 0 HZ2 TRP A 43 -26.009 15.621 -10.451 1.00 14.53 H new ATOM 0 HZ3 TRP A 43 -24.214 11.857 -9.500 1.00 63.13 H new ATOM 0 HH2 TRP A 43 -25.661 13.753 -8.894 1.00 31.13 H new ATOM 667 N THR A 44 -23.411 9.811 -14.486 1.00 63.42 N ATOM 668 CA THR A 44 -23.981 8.729 -13.693 1.00 74.13 C ATOM 669 C THR A 44 -22.971 7.605 -13.488 1.00 30.20 C ATOM 670 O THR A 44 -22.219 7.259 -14.399 1.00 74.04 O ATOM 671 CB THR A 44 -25.245 8.153 -14.357 1.00 73.40 C ATOM 672 OG1 THR A 44 -25.126 8.224 -15.783 1.00 32.24 O ATOM 673 CG2 THR A 44 -26.485 8.910 -13.909 1.00 35.45 C ATOM 0 H THR A 44 -22.606 9.540 -15.052 1.00 63.42 H new ATOM 0 HA THR A 44 -24.248 9.153 -12.725 1.00 74.13 H new ATOM 0 HB THR A 44 -25.345 7.111 -14.053 1.00 73.40 H new ATOM 0 HG1 THR A 44 -25.933 7.854 -16.197 1.00 32.24 H new ATOM 0 HG21 THR A 44 -27.365 8.485 -14.391 1.00 35.45 H new ATOM 0 HG22 THR A 44 -26.590 8.829 -12.827 1.00 35.45 H new ATOM 0 HG23 THR A 44 -26.391 9.960 -14.187 1.00 35.45 H new ATOM 681 N TYR A 45 -22.959 7.039 -12.286 1.00 54.15 N ATOM 682 CA TYR A 45 -22.041 5.955 -11.962 1.00 42.10 C ATOM 683 C TYR A 45 -22.796 4.649 -11.736 1.00 71.14 C ATOM 684 O TYR A 45 -23.591 4.531 -10.804 1.00 24.54 O ATOM 685 CB TYR A 45 -21.224 6.306 -10.716 1.00 34.31 C ATOM 686 CG TYR A 45 -22.056 6.873 -9.587 1.00 43.04 C ATOM 687 CD1 TYR A 45 -22.361 8.227 -9.538 1.00 14.35 C ATOM 688 CD2 TYR A 45 -22.534 6.055 -8.572 1.00 20.21 C ATOM 689 CE1 TYR A 45 -23.120 8.751 -8.508 1.00 10.11 C ATOM 690 CE2 TYR A 45 -23.295 6.569 -7.540 1.00 25.54 C ATOM 691 CZ TYR A 45 -23.585 7.917 -7.511 1.00 41.33 C ATOM 692 OH TYR A 45 -24.340 8.433 -6.485 1.00 2.25 O ATOM 0 H TYR A 45 -23.575 7.313 -11.521 1.00 54.15 H new ATOM 0 HA TYR A 45 -21.366 5.821 -12.807 1.00 42.10 H new ATOM 0 HB2 TYR A 45 -20.711 5.411 -10.364 1.00 34.31 H new ATOM 0 HB3 TYR A 45 -20.455 7.029 -10.988 1.00 34.31 H new ATOM 0 HD1 TYR A 45 -21.999 8.881 -10.317 1.00 14.35 H new ATOM 0 HD2 TYR A 45 -22.307 4.999 -8.590 1.00 20.21 H new ATOM 0 HE1 TYR A 45 -23.348 9.806 -8.484 1.00 10.11 H new ATOM 0 HE2 TYR A 45 -23.661 5.918 -6.760 1.00 25.54 H new ATOM 0 HH TYR A 45 -24.588 7.714 -5.868 1.00 2.25 H new ATOM 702 N ASP A 46 -22.542 3.670 -12.598 1.00 32.11 N ATOM 703 CA ASP A 46 -23.196 2.371 -12.494 1.00 22.14 C ATOM 704 C ASP A 46 -22.621 1.565 -11.333 1.00 62.51 C ATOM 705 O ASP A 46 -21.404 1.467 -11.175 1.00 34.35 O ATOM 706 CB ASP A 46 -23.038 1.590 -13.800 1.00 13.44 C ATOM 707 CG ASP A 46 -24.177 1.847 -14.767 1.00 75.02 C ATOM 708 OD1 ASP A 46 -24.160 2.899 -15.439 1.00 21.21 O ATOM 709 OD2 ASP A 46 -25.085 0.994 -14.854 1.00 71.21 O1- ATOM 0 H ASP A 46 -21.888 3.752 -13.376 1.00 32.11 H new ATOM 0 HA ASP A 46 -24.256 2.540 -12.307 1.00 22.14 H new ATOM 0 HB2 ASP A 46 -22.095 1.864 -14.272 1.00 13.44 H new ATOM 0 HB3 ASP A 46 -22.986 0.524 -13.579 1.00 13.44 H new ATOM 714 N ASP A 47 -23.505 0.990 -10.524 1.00 64.12 N ATOM 715 CA ASP A 47 -23.085 0.192 -9.378 1.00 34.13 C ATOM 716 C ASP A 47 -22.866 -1.263 -9.779 1.00 51.31 C ATOM 717 O ASP A 47 -22.086 -1.979 -9.152 1.00 32.42 O ATOM 718 CB ASP A 47 -24.128 0.275 -8.262 1.00 13.34 C ATOM 719 CG ASP A 47 -23.882 -0.738 -7.162 1.00 25.23 C ATOM 720 OD1 ASP A 47 -24.859 -1.367 -6.705 1.00 22.50 O ATOM 721 OD2 ASP A 47 -22.711 -0.901 -6.758 1.00 33.41 O1- ATOM 0 H ASP A 47 -24.516 1.062 -10.641 1.00 64.12 H new ATOM 0 HA ASP A 47 -22.140 0.595 -9.013 1.00 34.13 H new ATOM 0 HB2 ASP A 47 -24.121 1.278 -7.836 1.00 13.34 H new ATOM 0 HB3 ASP A 47 -25.120 0.115 -8.684 1.00 13.34 H new ATOM 726 N ALA A 48 -23.562 -1.694 -10.827 1.00 3.34 N ATOM 727 CA ALA A 48 -23.442 -3.063 -11.312 1.00 34.15 C ATOM 728 C ALA A 48 -22.004 -3.385 -11.700 1.00 2.20 C ATOM 729 O ALA A 48 -21.536 -4.509 -11.515 1.00 13.04 O ATOM 730 CB ALA A 48 -24.373 -3.286 -12.494 1.00 54.35 C ATOM 0 H ALA A 48 -24.214 -1.115 -11.356 1.00 3.34 H new ATOM 0 HA ALA A 48 -23.730 -3.735 -10.504 1.00 34.15 H new ATOM 0 HB1 ALA A 48 -24.274 -4.313 -12.847 1.00 54.35 H new ATOM 0 HB2 ALA A 48 -25.403 -3.107 -12.185 1.00 54.35 H new ATOM 0 HB3 ALA A 48 -24.111 -2.599 -13.298 1.00 54.35 H new ATOM 736 N THR A 49 -21.305 -2.391 -12.242 1.00 23.03 N ATOM 737 CA THR A 49 -19.920 -2.570 -12.657 1.00 44.42 C ATOM 738 C THR A 49 -19.001 -1.582 -11.948 1.00 24.42 C ATOM 739 O THR A 49 -17.779 -1.649 -12.080 1.00 72.25 O ATOM 740 CB THR A 49 -19.765 -2.395 -14.180 1.00 65.43 C ATOM 741 OG1 THR A 49 -18.376 -2.336 -14.527 1.00 3.21 O ATOM 742 CG2 THR A 49 -20.464 -1.130 -14.655 1.00 35.54 C ATOM 0 H THR A 49 -21.676 -1.455 -12.403 1.00 23.03 H new ATOM 0 HA THR A 49 -19.636 -3.586 -12.383 1.00 44.42 H new ATOM 0 HB THR A 49 -20.227 -3.252 -14.670 1.00 65.43 H new ATOM 0 HG1 THR A 49 -17.832 -2.430 -13.717 1.00 3.21 H new ATOM 0 HG21 THR A 49 -20.340 -1.029 -15.733 1.00 35.54 H new ATOM 0 HG22 THR A 49 -21.526 -1.189 -14.416 1.00 35.54 H new ATOM 0 HG23 THR A 49 -20.028 -0.264 -14.157 1.00 35.54 H new ATOM 750 N LYS A 50 -19.597 -0.666 -11.192 1.00 22.21 N ATOM 751 CA LYS A 50 -18.831 0.336 -10.458 1.00 54.01 C ATOM 752 C LYS A 50 -18.068 1.246 -11.415 1.00 13.24 C ATOM 753 O LYS A 50 -17.007 1.771 -11.075 1.00 60.42 O ATOM 754 CB LYS A 50 -17.855 -0.343 -9.494 1.00 74.11 C ATOM 755 CG LYS A 50 -18.475 -1.480 -8.701 1.00 70.41 C ATOM 756 CD LYS A 50 -19.650 -1.000 -7.863 1.00 60.23 C ATOM 757 CE LYS A 50 -19.201 -0.038 -6.775 1.00 12.31 C ATOM 758 NZ LYS A 50 -20.340 0.409 -5.927 1.00 22.44 N1+ ATOM 0 H LYS A 50 -20.607 -0.596 -11.071 1.00 22.21 H new ATOM 0 HA LYS A 50 -19.531 0.945 -9.886 1.00 54.01 H new ATOM 0 HB2 LYS A 50 -17.006 -0.727 -10.060 1.00 74.11 H new ATOM 0 HB3 LYS A 50 -17.465 0.402 -8.801 1.00 74.11 H new ATOM 0 HG2 LYS A 50 -18.809 -2.261 -9.384 1.00 70.41 H new ATOM 0 HG3 LYS A 50 -17.721 -1.925 -8.051 1.00 70.41 H new ATOM 0 HD2 LYS A 50 -20.380 -0.509 -8.506 1.00 60.23 H new ATOM 0 HD3 LYS A 50 -20.149 -1.856 -7.410 1.00 60.23 H new ATOM 0 HE2 LYS A 50 -18.450 -0.521 -6.150 1.00 12.31 H new ATOM 0 HE3 LYS A 50 -18.725 0.830 -7.231 1.00 12.31 H new ATOM 0 HZ1 LYS A 50 -20.340 1.447 -5.865 1.00 22.44 H new ATOM 0 HZ2 LYS A 50 -21.234 0.088 -6.349 1.00 22.44 H new ATOM 0 HZ3 LYS A 50 -20.243 0.005 -4.974 1.00 22.44 H new ATOM 772 N THR A 51 -18.617 1.432 -12.612 1.00 5.13 N ATOM 773 CA THR A 51 -17.987 2.279 -13.616 1.00 62.03 C ATOM 774 C THR A 51 -18.732 3.601 -13.766 1.00 61.41 C ATOM 775 O THR A 51 -19.962 3.640 -13.725 1.00 75.14 O ATOM 776 CB THR A 51 -17.929 1.577 -14.987 1.00 12.24 C ATOM 777 OG1 THR A 51 -17.171 0.367 -14.886 1.00 41.30 O ATOM 778 CG2 THR A 51 -17.307 2.486 -16.034 1.00 45.45 C ATOM 0 H THR A 51 -19.496 1.008 -12.909 1.00 5.13 H new ATOM 0 HA THR A 51 -16.971 2.474 -13.273 1.00 62.03 H new ATOM 0 HB THR A 51 -18.948 1.341 -15.294 1.00 12.24 H new ATOM 0 HG1 THR A 51 -17.780 -0.392 -14.771 1.00 41.30 H new ATOM 0 HG21 THR A 51 -17.277 1.969 -16.993 1.00 45.45 H new ATOM 0 HG22 THR A 51 -17.904 3.393 -16.129 1.00 45.45 H new ATOM 0 HG23 THR A 51 -16.293 2.749 -15.732 1.00 45.45 H new ATOM 786 N PHE A 52 -17.980 4.683 -13.940 1.00 75.33 N ATOM 787 CA PHE A 52 -18.570 6.007 -14.096 1.00 62.31 C ATOM 788 C PHE A 52 -18.501 6.465 -15.550 1.00 33.05 C ATOM 789 O PHE A 52 -17.422 6.551 -16.136 1.00 14.21 O ATOM 790 CB PHE A 52 -17.853 7.016 -13.197 1.00 44.53 C ATOM 791 CG PHE A 52 -18.355 8.423 -13.356 1.00 0.11 C ATOM 792 CD1 PHE A 52 -17.476 9.460 -13.628 1.00 32.13 C ATOM 793 CD2 PHE A 52 -19.705 8.708 -13.233 1.00 52.53 C ATOM 794 CE1 PHE A 52 -17.935 10.755 -13.775 1.00 70.23 C ATOM 795 CE2 PHE A 52 -20.170 10.002 -13.380 1.00 42.45 C ATOM 796 CZ PHE A 52 -19.284 11.027 -13.651 1.00 22.23 C ATOM 0 H PHE A 52 -16.961 4.669 -13.976 1.00 75.33 H new ATOM 0 HA PHE A 52 -19.618 5.948 -13.802 1.00 62.31 H new ATOM 0 HB2 PHE A 52 -17.971 6.712 -12.157 1.00 44.53 H new ATOM 0 HB3 PHE A 52 -16.786 6.992 -13.417 1.00 44.53 H new ATOM 0 HD1 PHE A 52 -16.421 9.253 -13.726 1.00 32.13 H new ATOM 0 HD2 PHE A 52 -20.402 7.911 -13.020 1.00 52.53 H new ATOM 0 HE1 PHE A 52 -17.240 11.554 -13.987 1.00 70.23 H new ATOM 0 HE2 PHE A 52 -21.225 10.211 -13.283 1.00 42.45 H new ATOM 0 HZ PHE A 52 -19.645 12.038 -13.766 1.00 22.23 H new ATOM 806 N THR A 53 -19.663 6.757 -16.127 1.00 44.51 N ATOM 807 CA THR A 53 -19.737 7.205 -17.512 1.00 4.44 C ATOM 808 C THR A 53 -20.509 8.515 -17.626 1.00 31.34 C ATOM 809 O THR A 53 -21.360 8.819 -16.789 1.00 4.23 O ATOM 810 CB THR A 53 -20.406 6.147 -18.409 1.00 54.11 C ATOM 811 OG1 THR A 53 -19.860 4.854 -18.133 1.00 65.42 O ATOM 812 CG2 THR A 53 -20.211 6.483 -19.880 1.00 60.43 C ATOM 0 H THR A 53 -20.565 6.691 -15.656 1.00 44.51 H new ATOM 0 HA THR A 53 -18.712 7.361 -17.849 1.00 4.44 H new ATOM 0 HB THR A 53 -21.474 6.143 -18.192 1.00 54.11 H new ATOM 0 HG1 THR A 53 -20.292 4.187 -18.706 1.00 65.42 H new ATOM 0 HG21 THR A 53 -20.692 5.722 -20.494 1.00 60.43 H new ATOM 0 HG22 THR A 53 -20.655 7.455 -20.093 1.00 60.43 H new ATOM 0 HG23 THR A 53 -19.146 6.513 -20.108 1.00 60.43 H new ATOM 820 N ILE A 54 -20.208 9.284 -18.666 1.00 75.01 N ATOM 821 CA ILE A 54 -20.877 10.561 -18.890 1.00 65.32 C ATOM 822 C ILE A 54 -21.312 10.705 -20.344 1.00 75.20 C ATOM 823 O ILE A 54 -20.622 10.256 -21.260 1.00 23.01 O ATOM 824 CB ILE A 54 -19.966 11.746 -18.518 1.00 70.24 C ATOM 825 CG1 ILE A 54 -19.536 11.646 -17.054 1.00 13.34 C ATOM 826 CG2 ILE A 54 -20.679 13.064 -18.779 1.00 72.34 C ATOM 827 CD1 ILE A 54 -18.624 12.770 -16.615 1.00 12.11 C ATOM 0 H ILE A 54 -19.506 9.046 -19.367 1.00 75.01 H new ATOM 0 HA ILE A 54 -21.757 10.574 -18.247 1.00 65.32 H new ATOM 0 HB ILE A 54 -19.073 11.710 -19.142 1.00 70.24 H new ATOM 0 HG12 ILE A 54 -20.424 11.642 -16.422 1.00 13.34 H new ATOM 0 HG13 ILE A 54 -19.028 10.694 -16.897 1.00 13.34 H new ATOM 0 HG21 ILE A 54 -20.023 13.892 -18.511 1.00 72.34 H new ATOM 0 HG22 ILE A 54 -20.939 13.134 -19.835 1.00 72.34 H new ATOM 0 HG23 ILE A 54 -21.587 13.112 -18.178 1.00 72.34 H new ATOM 0 HD11 ILE A 54 -18.359 12.635 -15.566 1.00 12.11 H new ATOM 0 HD12 ILE A 54 -17.719 12.762 -17.222 1.00 12.11 H new ATOM 0 HD13 ILE A 54 -19.136 13.724 -16.740 1.00 12.11 H new ATOM 839 N THR A 55 -22.465 11.337 -20.551 1.00 63.33 N ATOM 840 CA THR A 55 -22.993 11.543 -21.894 1.00 22.45 C ATOM 841 C THR A 55 -23.424 12.990 -22.100 1.00 22.32 C ATOM 842 O THR A 55 -24.507 13.390 -21.676 1.00 1.22 O ATOM 843 CB THR A 55 -24.193 10.617 -22.173 1.00 44.25 C ATOM 844 OG1 THR A 55 -24.072 9.414 -21.406 1.00 21.34 O ATOM 845 CG2 THR A 55 -24.278 10.274 -23.653 1.00 31.54 C ATOM 0 H THR A 55 -23.050 11.714 -19.805 1.00 63.33 H new ATOM 0 HA THR A 55 -22.189 11.304 -22.590 1.00 22.45 H new ATOM 0 HB THR A 55 -25.104 11.141 -21.884 1.00 44.25 H new ATOM 0 HG1 THR A 55 -24.839 8.832 -21.588 1.00 21.34 H new ATOM 0 HG21 THR A 55 -25.132 9.620 -23.826 1.00 31.54 H new ATOM 0 HG22 THR A 55 -24.399 11.189 -24.232 1.00 31.54 H new ATOM 0 HG23 THR A 55 -23.364 9.767 -23.962 1.00 31.54 H new ATOM 853 N GLU A 56 -22.569 13.770 -22.753 1.00 43.31 N ATOM 854 CA GLU A 56 -22.863 15.174 -23.015 1.00 5.13 C ATOM 855 C GLU A 56 -23.969 15.313 -24.057 1.00 2.24 C ATOM 856 O GLU A 56 -23.733 15.789 -25.166 1.00 43.14 O ATOM 857 CB GLU A 56 -21.604 15.902 -23.490 1.00 72.24 C ATOM 858 CG GLU A 56 -20.488 15.926 -22.460 1.00 20.14 C ATOM 859 CD GLU A 56 -19.162 16.369 -23.045 1.00 52.32 C ATOM 860 OE1 GLU A 56 -18.804 15.881 -24.138 1.00 72.23 O ATOM 861 OE2 GLU A 56 -18.481 17.203 -22.412 1.00 35.02 O1- ATOM 0 H GLU A 56 -21.667 13.454 -23.110 1.00 43.31 H new ATOM 0 HA GLU A 56 -23.206 15.627 -22.085 1.00 5.13 H new ATOM 0 HB2 GLU A 56 -21.238 15.422 -24.398 1.00 72.24 H new ATOM 0 HB3 GLU A 56 -21.865 16.927 -23.754 1.00 72.24 H new ATOM 0 HG2 GLU A 56 -20.764 16.597 -21.647 1.00 20.14 H new ATOM 0 HG3 GLU A 56 -20.376 14.931 -22.028 1.00 20.14 H new TER 868 GLU A 56