USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 375 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 148:sc= -0.612 (180deg=-1.55) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -7.13! C(o=-7.1!,f=-13!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00391 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0865) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.423 USER MOD Single : A 47 SER OG : rot -5:sc= 0.153 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.900 -16.427 8.309 1.00 0.00 N ATOM 2 CA ALA A 1 -12.030 -15.743 7.309 1.00 0.00 C ATOM 3 C ALA A 1 -10.925 -14.976 8.036 1.00 0.00 C ATOM 4 O ALA A 1 -10.855 -13.765 7.977 1.00 0.00 O ATOM 5 CB ALA A 1 -12.869 -14.764 6.484 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.652 -16.949 7.815 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.329 -17.091 8.870 1.00 0.00 H new ATOM 0 H3 ALA A 1 -13.327 -15.719 8.940 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.585 -16.487 6.648 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.232 -14.265 5.754 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.658 -15.308 5.965 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -13.315 -14.021 7.145 1.00 0.00 H new ATOM 13 N GLU A 2 -10.062 -15.671 8.724 1.00 0.00 N ATOM 14 CA GLU A 2 -8.964 -14.980 9.455 1.00 0.00 C ATOM 15 C GLU A 2 -7.773 -14.771 8.516 1.00 0.00 C ATOM 16 O GLU A 2 -6.678 -15.232 8.773 1.00 0.00 O ATOM 17 CB GLU A 2 -8.531 -15.836 10.647 1.00 0.00 C ATOM 18 CG GLU A 2 -8.370 -14.949 11.882 1.00 0.00 C ATOM 19 CD GLU A 2 -7.045 -14.192 11.798 1.00 0.00 C ATOM 20 OE1 GLU A 2 -6.167 -14.649 11.084 1.00 0.00 O ATOM 21 OE2 GLU A 2 -6.928 -13.166 12.449 1.00 0.00 O ATOM 0 H GLU A 2 -10.070 -16.687 8.811 1.00 0.00 H new ATOM 0 HA GLU A 2 -9.317 -14.012 9.810 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -9.272 -16.613 10.838 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.591 -16.340 10.423 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -9.200 -14.245 11.948 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.396 -15.558 12.786 1.00 0.00 H new ATOM 28 N GLY A 3 -7.977 -14.077 7.429 1.00 0.00 N ATOM 29 CA GLY A 3 -6.855 -13.839 6.476 1.00 0.00 C ATOM 30 C GLY A 3 -6.413 -12.377 6.561 1.00 0.00 C ATOM 31 O GLY A 3 -5.305 -12.076 6.956 1.00 0.00 O ATOM 0 H GLY A 3 -8.871 -13.665 7.160 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.018 -14.497 6.711 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -7.171 -14.076 5.460 1.00 0.00 H new ATOM 35 N ASP A 4 -7.272 -11.466 6.194 1.00 0.00 N ATOM 36 CA ASP A 4 -6.899 -10.025 6.255 1.00 0.00 C ATOM 37 C ASP A 4 -7.614 -9.360 7.432 1.00 0.00 C ATOM 38 O ASP A 4 -8.799 -9.535 7.630 1.00 0.00 O ATOM 39 CB ASP A 4 -7.315 -9.336 4.953 1.00 0.00 C ATOM 40 CG ASP A 4 -8.662 -9.891 4.490 1.00 0.00 C ATOM 41 OD1 ASP A 4 -9.664 -9.547 5.097 1.00 0.00 O ATOM 42 OD2 ASP A 4 -8.671 -10.652 3.536 1.00 0.00 O ATOM 0 H ASP A 4 -8.215 -11.657 5.855 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.821 -9.935 6.388 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.387 -8.259 5.106 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.559 -9.499 4.185 1.00 0.00 H new ATOM 47 N ASP A 5 -6.903 -8.595 8.215 1.00 0.00 N ATOM 48 CA ASP A 5 -7.545 -7.918 9.377 1.00 0.00 C ATOM 49 C ASP A 5 -8.699 -7.040 8.878 1.00 0.00 C ATOM 50 O ASP A 5 -8.815 -6.789 7.696 1.00 0.00 O ATOM 51 CB ASP A 5 -6.510 -7.047 10.094 1.00 0.00 C ATOM 52 CG ASP A 5 -6.131 -7.695 11.428 1.00 0.00 C ATOM 53 OD1 ASP A 5 -6.059 -8.913 11.474 1.00 0.00 O ATOM 54 OD2 ASP A 5 -5.920 -6.963 12.381 1.00 0.00 O ATOM 0 H ASP A 5 -5.907 -8.410 8.100 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.931 -8.666 10.070 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.624 -6.929 9.470 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.915 -6.049 10.264 1.00 0.00 H new ATOM 59 N PRO A 6 -9.524 -6.603 9.802 1.00 0.00 N ATOM 60 CA PRO A 6 -10.677 -5.757 9.488 1.00 0.00 C ATOM 61 C PRO A 6 -10.236 -4.302 9.280 1.00 0.00 C ATOM 62 O PRO A 6 -10.545 -3.431 10.069 1.00 0.00 O ATOM 63 CB PRO A 6 -11.569 -5.882 10.725 1.00 0.00 C ATOM 64 CG PRO A 6 -10.633 -6.319 11.890 1.00 0.00 C ATOM 65 CD PRO A 6 -9.370 -6.921 11.229 1.00 0.00 C ATOM 0 HA PRO A 6 -11.185 -6.055 8.571 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.056 -4.934 10.951 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -12.359 -6.616 10.563 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -10.374 -5.469 12.521 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -11.124 -7.052 12.530 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.459 -6.484 11.638 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -9.309 -7.997 11.393 1.00 0.00 H new ATOM 73 N ALA A 7 -9.520 -4.036 8.225 1.00 0.00 N ATOM 74 CA ALA A 7 -9.061 -2.643 7.961 1.00 0.00 C ATOM 75 C ALA A 7 -8.392 -2.589 6.589 1.00 0.00 C ATOM 76 O ALA A 7 -8.554 -1.642 5.845 1.00 0.00 O ATOM 77 CB ALA A 7 -8.059 -2.218 9.037 1.00 0.00 C ATOM 0 H ALA A 7 -9.231 -4.725 7.531 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.915 -1.966 7.981 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.725 -1.199 8.841 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.536 -2.262 10.016 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.201 -2.890 9.021 1.00 0.00 H new ATOM 83 N LYS A 8 -7.646 -3.603 6.243 1.00 0.00 N ATOM 84 CA LYS A 8 -6.975 -3.612 4.916 1.00 0.00 C ATOM 85 C LYS A 8 -8.012 -3.903 3.835 1.00 0.00 C ATOM 86 O LYS A 8 -8.120 -3.191 2.857 1.00 0.00 O ATOM 87 CB LYS A 8 -5.898 -4.697 4.891 1.00 0.00 C ATOM 88 CG LYS A 8 -4.905 -4.403 3.763 1.00 0.00 C ATOM 89 CD LYS A 8 -4.604 -5.691 2.995 1.00 0.00 C ATOM 90 CE LYS A 8 -5.892 -6.228 2.368 1.00 0.00 C ATOM 91 NZ LYS A 8 -5.968 -7.701 2.576 1.00 0.00 N ATOM 0 H LYS A 8 -7.474 -4.424 6.823 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.512 -2.642 4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.378 -4.731 5.848 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.355 -5.675 4.742 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.318 -3.653 3.088 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.984 -3.989 4.174 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.863 -5.499 2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.177 -6.435 3.667 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.758 -5.741 2.817 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.914 -5.999 1.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.963 -7.987 2.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.544 -8.189 1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.450 -7.957 3.441 1.00 0.00 H new ATOM 105 N ALA A 9 -8.780 -4.944 4.004 1.00 0.00 N ATOM 106 CA ALA A 9 -9.813 -5.279 2.987 1.00 0.00 C ATOM 107 C ALA A 9 -10.588 -4.012 2.618 1.00 0.00 C ATOM 108 O ALA A 9 -10.799 -3.717 1.456 1.00 0.00 O ATOM 109 CB ALA A 9 -10.776 -6.322 3.559 1.00 0.00 C ATOM 0 H ALA A 9 -8.736 -5.577 4.803 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.332 -5.684 2.097 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.532 -6.567 2.813 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.222 -7.223 3.823 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.261 -5.920 4.449 1.00 0.00 H new ATOM 115 N ALA A 10 -11.013 -3.253 3.595 1.00 0.00 N ATOM 116 CA ALA A 10 -11.766 -2.008 3.286 1.00 0.00 C ATOM 117 C ALA A 10 -10.835 -1.016 2.606 1.00 0.00 C ATOM 118 O ALA A 10 -11.214 -0.337 1.687 1.00 0.00 O ATOM 119 CB ALA A 10 -12.308 -1.388 4.570 1.00 0.00 C ATOM 0 H ALA A 10 -10.871 -3.443 4.587 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.600 -2.250 2.627 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -12.857 -0.477 4.331 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.975 -2.095 5.062 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -11.479 -1.147 5.236 1.00 0.00 H new ATOM 125 N PHE A 11 -9.613 -0.923 3.046 1.00 0.00 N ATOM 126 CA PHE A 11 -8.679 0.034 2.399 1.00 0.00 C ATOM 127 C PHE A 11 -8.820 -0.093 0.885 1.00 0.00 C ATOM 128 O PHE A 11 -9.030 0.874 0.193 1.00 0.00 O ATOM 129 CB PHE A 11 -7.241 -0.279 2.811 1.00 0.00 C ATOM 130 CG PHE A 11 -6.540 1.006 3.183 1.00 0.00 C ATOM 131 CD1 PHE A 11 -6.290 1.976 2.204 1.00 0.00 C ATOM 132 CD2 PHE A 11 -6.144 1.230 4.506 1.00 0.00 C ATOM 133 CE1 PHE A 11 -5.645 3.170 2.548 1.00 0.00 C ATOM 134 CE2 PHE A 11 -5.499 2.424 4.851 1.00 0.00 C ATOM 135 CZ PHE A 11 -5.249 3.394 3.872 1.00 0.00 C ATOM 0 H PHE A 11 -9.224 -1.463 3.819 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.919 1.050 2.712 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -7.234 -0.969 3.655 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.715 -0.771 1.993 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.595 1.803 1.183 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.336 0.482 5.261 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.453 3.918 1.793 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.194 2.597 5.873 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.751 4.314 4.138 1.00 0.00 H new ATOM 145 N ASP A 12 -8.724 -1.284 0.369 1.00 0.00 N ATOM 146 CA ASP A 12 -8.866 -1.473 -1.100 1.00 0.00 C ATOM 147 C ASP A 12 -10.300 -1.131 -1.527 1.00 0.00 C ATOM 148 O ASP A 12 -10.533 -0.650 -2.618 1.00 0.00 O ATOM 149 CB ASP A 12 -8.561 -2.929 -1.458 1.00 0.00 C ATOM 150 CG ASP A 12 -8.344 -3.050 -2.966 1.00 0.00 C ATOM 151 OD1 ASP A 12 -8.267 -2.021 -3.618 1.00 0.00 O ATOM 152 OD2 ASP A 12 -8.259 -4.168 -3.445 1.00 0.00 O ATOM 0 H ASP A 12 -8.553 -2.137 0.902 1.00 0.00 H new ATOM 0 HA ASP A 12 -8.168 -0.816 -1.619 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.673 -3.267 -0.924 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -9.385 -3.571 -1.146 1.00 0.00 H new ATOM 157 N SER A 13 -11.262 -1.384 -0.677 1.00 0.00 N ATOM 158 CA SER A 13 -12.683 -1.081 -1.042 1.00 0.00 C ATOM 159 C SER A 13 -12.964 0.422 -0.884 1.00 0.00 C ATOM 160 O SER A 13 -13.082 1.143 -1.858 1.00 0.00 O ATOM 161 CB SER A 13 -13.621 -1.870 -0.131 1.00 0.00 C ATOM 162 OG SER A 13 -14.579 -2.558 -0.927 1.00 0.00 O ATOM 0 H SER A 13 -11.128 -1.786 0.251 1.00 0.00 H new ATOM 0 HA SER A 13 -12.850 -1.366 -2.081 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.052 -2.580 0.469 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.124 -1.197 0.563 1.00 0.00 H new ATOM 0 HG SER A 13 -15.182 -3.067 -0.346 1.00 0.00 H new ATOM 168 N LEU A 14 -13.090 0.894 0.335 1.00 0.00 N ATOM 169 CA LEU A 14 -13.381 2.342 0.557 1.00 0.00 C ATOM 170 C LEU A 14 -12.602 3.201 -0.445 1.00 0.00 C ATOM 171 O LEU A 14 -13.102 4.195 -0.933 1.00 0.00 O ATOM 172 CB LEU A 14 -12.984 2.730 1.985 1.00 0.00 C ATOM 173 CG LEU A 14 -11.466 2.635 2.143 1.00 0.00 C ATOM 174 CD1 LEU A 14 -10.814 3.911 1.610 1.00 0.00 C ATOM 175 CD2 LEU A 14 -11.120 2.472 3.624 1.00 0.00 C ATOM 0 H LEU A 14 -13.003 0.336 1.184 1.00 0.00 H new ATOM 0 HA LEU A 14 -14.448 2.515 0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -13.319 3.744 2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -13.476 2.071 2.701 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.097 1.777 1.582 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.732 3.842 1.723 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.061 4.033 0.555 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.183 4.770 2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.038 2.404 3.740 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.491 3.332 4.181 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.584 1.563 4.008 1.00 0.00 H new ATOM 187 N GLN A 15 -11.388 2.835 -0.769 1.00 0.00 N ATOM 188 CA GLN A 15 -10.621 3.659 -1.753 1.00 0.00 C ATOM 189 C GLN A 15 -11.206 3.448 -3.148 1.00 0.00 C ATOM 190 O GLN A 15 -11.513 4.389 -3.844 1.00 0.00 O ATOM 191 CB GLN A 15 -9.141 3.259 -1.756 1.00 0.00 C ATOM 192 CG GLN A 15 -8.283 4.457 -1.330 1.00 0.00 C ATOM 193 CD GLN A 15 -7.823 5.230 -2.571 1.00 0.00 C ATOM 194 OE1 GLN A 15 -8.204 4.906 -3.678 1.00 0.00 O ATOM 195 NE2 GLN A 15 -7.011 6.247 -2.432 1.00 0.00 N ATOM 0 H GLN A 15 -10.901 2.017 -0.403 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.698 4.709 -1.469 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.979 2.423 -1.076 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.847 2.923 -2.750 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -8.856 5.112 -0.673 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.418 4.114 -0.762 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.690 6.520 -1.503 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.699 6.766 -3.253 1.00 0.00 H new ATOM 204 N ALA A 16 -11.364 2.209 -3.561 1.00 0.00 N ATOM 205 CA ALA A 16 -11.927 1.925 -4.923 1.00 0.00 C ATOM 206 C ALA A 16 -13.275 2.605 -5.115 1.00 0.00 C ATOM 207 O ALA A 16 -13.790 2.683 -6.214 1.00 0.00 O ATOM 208 CB ALA A 16 -12.089 0.417 -5.109 1.00 0.00 C ATOM 0 H ALA A 16 -11.127 1.382 -3.013 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.233 2.320 -5.665 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.498 0.214 -6.099 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.118 -0.068 -5.011 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -12.767 0.027 -4.350 1.00 0.00 H new ATOM 214 N SER A 17 -13.845 3.090 -4.077 1.00 0.00 N ATOM 215 CA SER A 17 -15.167 3.777 -4.196 1.00 0.00 C ATOM 216 C SER A 17 -14.961 5.232 -4.669 1.00 0.00 C ATOM 217 O SER A 17 -15.584 6.145 -4.165 1.00 0.00 O ATOM 218 CB SER A 17 -15.865 3.782 -2.834 1.00 0.00 C ATOM 219 OG SER A 17 -17.275 3.767 -3.030 1.00 0.00 O ATOM 0 H SER A 17 -13.462 3.049 -3.132 1.00 0.00 H new ATOM 0 HA SER A 17 -15.782 3.245 -4.922 1.00 0.00 H new ATOM 0 HB2 SER A 17 -15.558 2.914 -2.251 1.00 0.00 H new ATOM 0 HB3 SER A 17 -15.574 4.666 -2.266 1.00 0.00 H new ATOM 0 HG SER A 17 -17.726 3.769 -2.160 1.00 0.00 H new ATOM 225 N ALA A 18 -14.089 5.455 -5.630 1.00 0.00 N ATOM 226 CA ALA A 18 -13.850 6.848 -6.118 1.00 0.00 C ATOM 227 C ALA A 18 -13.772 7.788 -4.924 1.00 0.00 C ATOM 228 O ALA A 18 -14.514 8.745 -4.823 1.00 0.00 O ATOM 229 CB ALA A 18 -14.995 7.284 -7.032 1.00 0.00 C ATOM 0 H ALA A 18 -13.537 4.733 -6.093 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.915 6.879 -6.677 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -14.814 8.300 -7.383 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.055 6.610 -7.886 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -15.934 7.254 -6.479 1.00 0.00 H new ATOM 235 N THR A 19 -12.890 7.518 -4.009 1.00 0.00 N ATOM 236 CA THR A 19 -12.779 8.391 -2.809 1.00 0.00 C ATOM 237 C THR A 19 -11.583 9.344 -2.942 1.00 0.00 C ATOM 238 O THR A 19 -11.659 10.495 -2.562 1.00 0.00 O ATOM 239 CB THR A 19 -12.596 7.519 -1.562 1.00 0.00 C ATOM 240 OG1 THR A 19 -12.825 8.304 -0.396 1.00 0.00 O ATOM 241 CG2 THR A 19 -11.174 6.962 -1.531 1.00 0.00 C ATOM 0 H THR A 19 -12.241 6.732 -4.038 1.00 0.00 H new ATOM 0 HA THR A 19 -13.690 8.982 -2.721 1.00 0.00 H new ATOM 0 HB THR A 19 -13.307 6.693 -1.590 1.00 0.00 H new ATOM 0 HG1 THR A 19 -12.710 7.746 0.402 1.00 0.00 H new ATOM 0 HG21 THR A 19 -11.045 6.342 -0.644 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.000 6.360 -2.423 1.00 0.00 H new ATOM 0 HG23 THR A 19 -10.461 7.786 -1.504 1.00 0.00 H new ATOM 249 N GLU A 20 -10.473 8.881 -3.458 1.00 0.00 N ATOM 250 CA GLU A 20 -9.292 9.787 -3.576 1.00 0.00 C ATOM 251 C GLU A 20 -8.698 9.730 -4.976 1.00 0.00 C ATOM 252 O GLU A 20 -7.588 9.288 -5.164 1.00 0.00 O ATOM 253 CB GLU A 20 -8.231 9.369 -2.586 1.00 0.00 C ATOM 254 CG GLU A 20 -8.814 9.371 -1.172 1.00 0.00 C ATOM 255 CD GLU A 20 -8.016 10.333 -0.291 1.00 0.00 C ATOM 256 OE1 GLU A 20 -8.292 11.520 -0.344 1.00 0.00 O ATOM 257 OE2 GLU A 20 -7.142 9.866 0.421 1.00 0.00 O ATOM 0 H GLU A 20 -10.334 7.929 -3.798 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.626 10.804 -3.371 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.859 8.375 -2.835 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.381 10.050 -2.640 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -9.862 9.671 -1.200 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.781 8.365 -0.753 1.00 0.00 H new ATOM 264 N TYR A 21 -9.439 10.182 -5.943 1.00 0.00 N ATOM 265 CA TYR A 21 -8.966 10.209 -7.389 1.00 0.00 C ATOM 266 C TYR A 21 -8.444 8.840 -7.868 1.00 0.00 C ATOM 267 O TYR A 21 -8.048 8.705 -9.008 1.00 0.00 O ATOM 268 CB TYR A 21 -7.836 11.258 -7.551 1.00 0.00 C ATOM 269 CG TYR A 21 -6.572 10.746 -6.892 1.00 0.00 C ATOM 270 CD1 TYR A 21 -5.850 9.690 -7.470 1.00 0.00 C ATOM 271 CD2 TYR A 21 -6.141 11.305 -5.686 1.00 0.00 C ATOM 272 CE1 TYR A 21 -4.706 9.198 -6.844 1.00 0.00 C ATOM 273 CE2 TYR A 21 -4.995 10.809 -5.059 1.00 0.00 C ATOM 274 CZ TYR A 21 -4.277 9.755 -5.636 1.00 0.00 C ATOM 275 OH TYR A 21 -3.147 9.268 -5.012 1.00 0.00 O ATOM 0 H TYR A 21 -10.381 10.548 -5.807 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.830 10.471 -8.000 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.655 11.452 -8.608 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.136 12.204 -7.100 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.182 9.258 -8.402 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.693 12.119 -5.239 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.151 8.387 -7.292 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.662 11.240 -4.126 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.989 9.768 -4.184 1.00 0.00 H new ATOM 285 N ILE A 22 -8.434 7.828 -7.048 1.00 0.00 N ATOM 286 CA ILE A 22 -7.921 6.522 -7.531 1.00 0.00 C ATOM 287 C ILE A 22 -8.900 5.436 -7.176 1.00 0.00 C ATOM 288 O ILE A 22 -8.684 4.282 -7.457 1.00 0.00 O ATOM 289 CB ILE A 22 -6.529 6.243 -6.923 1.00 0.00 C ATOM 290 CG1 ILE A 22 -6.232 4.748 -6.858 1.00 0.00 C ATOM 291 CG2 ILE A 22 -6.477 6.781 -5.540 1.00 0.00 C ATOM 292 CD1 ILE A 22 -4.715 4.550 -6.885 1.00 0.00 C ATOM 0 H ILE A 22 -8.754 7.848 -6.080 1.00 0.00 H new ATOM 0 HA ILE A 22 -7.813 6.547 -8.615 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.789 6.724 -7.562 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.654 4.318 -5.950 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.696 4.233 -7.699 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.495 6.585 -5.110 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.656 7.856 -5.561 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.242 6.298 -4.933 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.486 3.485 -6.839 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.310 4.969 -7.806 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.267 5.055 -6.029 1.00 0.00 H new ATOM 304 N GLY A 23 -10.008 5.783 -6.613 1.00 0.00 N ATOM 305 CA GLY A 23 -10.996 4.744 -6.325 1.00 0.00 C ATOM 306 C GLY A 23 -11.317 4.068 -7.654 1.00 0.00 C ATOM 307 O GLY A 23 -11.807 2.957 -7.705 1.00 0.00 O ATOM 0 H GLY A 23 -10.266 6.732 -6.344 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.602 4.023 -5.609 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.894 5.175 -5.883 1.00 0.00 H new ATOM 311 N TYR A 24 -11.007 4.750 -8.745 1.00 0.00 N ATOM 312 CA TYR A 24 -11.241 4.196 -10.092 1.00 0.00 C ATOM 313 C TYR A 24 -10.924 2.675 -10.087 1.00 0.00 C ATOM 314 O TYR A 24 -11.524 1.941 -10.845 1.00 0.00 O ATOM 315 CB TYR A 24 -10.432 5.115 -11.141 1.00 0.00 C ATOM 316 CG TYR A 24 -9.210 4.479 -11.760 1.00 0.00 C ATOM 317 CD1 TYR A 24 -9.225 3.169 -12.160 1.00 0.00 C ATOM 318 CD2 TYR A 24 -8.040 5.251 -11.927 1.00 0.00 C ATOM 319 CE1 TYR A 24 -8.123 2.600 -12.707 1.00 0.00 C ATOM 320 CE2 TYR A 24 -6.906 4.675 -12.486 1.00 0.00 C ATOM 321 CZ TYR A 24 -6.944 3.338 -12.879 1.00 0.00 C ATOM 322 OH TYR A 24 -5.829 2.746 -13.436 1.00 0.00 O ATOM 0 H TYR A 24 -10.595 5.683 -8.737 1.00 0.00 H new ATOM 0 HA TYR A 24 -12.282 4.236 -10.412 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.112 5.406 -11.941 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.126 6.030 -10.634 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.124 2.583 -12.038 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.026 6.287 -11.621 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -8.154 1.565 -13.014 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -6.005 5.257 -12.615 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.101 3.400 -13.483 1.00 0.00 H new ATOM 332 N ALA A 25 -10.039 2.188 -9.189 1.00 0.00 N ATOM 333 CA ALA A 25 -9.736 0.666 -9.108 1.00 0.00 C ATOM 334 C ALA A 25 -8.221 0.401 -9.139 1.00 0.00 C ATOM 335 O ALA A 25 -7.732 -0.362 -9.949 1.00 0.00 O ATOM 336 CB ALA A 25 -10.376 -0.089 -10.279 1.00 0.00 C ATOM 0 H ALA A 25 -9.523 2.762 -8.522 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.155 0.312 -8.166 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.147 -1.151 -10.196 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -11.457 0.052 -10.256 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.980 0.295 -11.219 1.00 0.00 H new ATOM 342 N TRP A 26 -7.483 1.040 -8.285 1.00 0.00 N ATOM 343 CA TRP A 26 -6.009 0.853 -8.276 1.00 0.00 C ATOM 344 C TRP A 26 -5.435 1.413 -7.010 1.00 0.00 C ATOM 345 O TRP A 26 -4.274 1.764 -6.945 1.00 0.00 O ATOM 346 CB TRP A 26 -5.399 1.611 -9.430 1.00 0.00 C ATOM 347 CG TRP A 26 -5.977 3.008 -9.522 1.00 0.00 C ATOM 348 CD1 TRP A 26 -7.282 3.297 -9.552 1.00 0.00 C ATOM 349 CD2 TRP A 26 -5.290 4.289 -9.623 1.00 0.00 C ATOM 350 NE1 TRP A 26 -7.450 4.646 -9.631 1.00 0.00 N ATOM 351 CE2 TRP A 26 -6.258 5.305 -9.713 1.00 0.00 C ATOM 352 CE3 TRP A 26 -3.948 4.661 -9.650 1.00 0.00 C ATOM 353 CZ2 TRP A 26 -5.919 6.638 -9.831 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -3.586 6.018 -9.769 1.00 0.00 C ATOM 355 CH2 TRP A 26 -4.577 7.006 -9.866 1.00 0.00 C ATOM 0 H TRP A 26 -7.839 1.691 -7.585 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.791 -0.212 -8.355 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -4.318 1.668 -9.303 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -5.583 1.075 -10.361 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -8.081 2.571 -9.519 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -8.359 5.109 -9.629 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.180 3.905 -9.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.691 7.391 -9.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -2.543 6.298 -9.786 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -4.301 8.045 -9.967 1.00 0.00 H new ATOM 366 N ALA A 27 -6.214 1.520 -6.014 1.00 0.00 N ATOM 367 CA ALA A 27 -5.704 2.085 -4.772 1.00 0.00 C ATOM 368 C ALA A 27 -4.664 1.138 -4.190 1.00 0.00 C ATOM 369 O ALA A 27 -3.617 1.547 -3.727 1.00 0.00 O ATOM 370 CB ALA A 27 -6.849 2.271 -3.776 1.00 0.00 C ATOM 0 H ALA A 27 -7.194 1.239 -6.001 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.250 3.056 -4.970 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.460 2.694 -2.850 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.593 2.946 -4.199 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.311 1.306 -3.568 1.00 0.00 H new ATOM 376 N MET A 28 -4.954 -0.127 -4.206 1.00 0.00 N ATOM 377 CA MET A 28 -4.016 -1.116 -3.660 1.00 0.00 C ATOM 378 C MET A 28 -2.683 -1.049 -4.413 1.00 0.00 C ATOM 379 O MET A 28 -1.641 -1.383 -3.884 1.00 0.00 O ATOM 380 CB MET A 28 -4.613 -2.515 -3.810 1.00 0.00 C ATOM 381 CG MET A 28 -5.091 -2.710 -5.249 1.00 0.00 C ATOM 382 SD MET A 28 -5.485 -4.454 -5.524 1.00 0.00 S ATOM 383 CE MET A 28 -6.071 -4.284 -7.226 1.00 0.00 C ATOM 0 H MET A 28 -5.818 -0.517 -4.582 1.00 0.00 H new ATOM 0 HA MET A 28 -3.841 -0.899 -2.606 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.868 -3.270 -3.557 1.00 0.00 H new ATOM 0 HB3 MET A 28 -5.445 -2.644 -3.118 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.970 -2.094 -5.438 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.319 -2.386 -5.947 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.373 -5.260 -7.606 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.923 -3.605 -7.251 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.270 -3.884 -7.848 1.00 0.00 H new ATOM 393 N VAL A 29 -2.709 -0.630 -5.649 1.00 0.00 N ATOM 394 CA VAL A 29 -1.447 -0.553 -6.440 1.00 0.00 C ATOM 395 C VAL A 29 -0.457 0.395 -5.757 1.00 0.00 C ATOM 396 O VAL A 29 0.672 0.037 -5.486 1.00 0.00 O ATOM 397 CB VAL A 29 -1.757 -0.032 -7.843 1.00 0.00 C ATOM 398 CG1 VAL A 29 -0.454 0.132 -8.624 1.00 0.00 C ATOM 399 CG2 VAL A 29 -2.667 -1.026 -8.570 1.00 0.00 C ATOM 0 H VAL A 29 -3.550 -0.337 -6.146 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.006 -1.548 -6.504 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.261 0.932 -7.769 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.674 0.504 -9.625 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.193 0.841 -8.108 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.050 -0.832 -8.697 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.887 -0.653 -9.570 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.166 -1.991 -8.645 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.597 -1.142 -8.013 1.00 0.00 H new ATOM 409 N VAL A 30 -0.868 1.602 -5.488 1.00 0.00 N ATOM 410 CA VAL A 30 0.054 2.576 -4.834 1.00 0.00 C ATOM 411 C VAL A 30 0.329 2.147 -3.391 1.00 0.00 C ATOM 412 O VAL A 30 1.384 2.405 -2.849 1.00 0.00 O ATOM 413 CB VAL A 30 -0.590 3.960 -4.839 1.00 0.00 C ATOM 414 CG1 VAL A 30 -0.724 4.455 -6.279 1.00 0.00 C ATOM 415 CG2 VAL A 30 -1.977 3.876 -4.198 1.00 0.00 C ATOM 0 H VAL A 30 -1.802 1.958 -5.692 1.00 0.00 H new ATOM 0 HA VAL A 30 0.995 2.605 -5.383 1.00 0.00 H new ATOM 0 HB VAL A 30 0.032 4.654 -4.274 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.184 5.443 -6.283 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.263 4.512 -6.737 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.347 3.763 -6.845 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.439 4.863 -4.200 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.599 3.183 -4.765 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.883 3.522 -3.171 1.00 0.00 H new ATOM 425 N VAL A 31 -0.610 1.497 -2.764 1.00 0.00 N ATOM 426 CA VAL A 31 -0.396 1.058 -1.357 1.00 0.00 C ATOM 427 C VAL A 31 0.834 0.151 -1.286 1.00 0.00 C ATOM 428 O VAL A 31 1.819 0.470 -0.644 1.00 0.00 O ATOM 429 CB VAL A 31 -1.627 0.294 -0.871 1.00 0.00 C ATOM 430 CG1 VAL A 31 -1.339 -0.326 0.497 1.00 0.00 C ATOM 431 CG2 VAL A 31 -2.809 1.261 -0.753 1.00 0.00 C ATOM 0 H VAL A 31 -1.515 1.251 -3.164 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.237 1.930 -0.723 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.869 -0.496 -1.582 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.218 -0.870 0.842 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.496 -1.012 0.415 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.097 0.462 1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.689 0.719 -0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.564 2.049 -0.041 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.016 1.704 -1.727 1.00 0.00 H new ATOM 441 N ILE A 32 0.785 -0.983 -1.929 1.00 0.00 N ATOM 442 CA ILE A 32 1.940 -1.904 -1.888 1.00 0.00 C ATOM 443 C ILE A 32 3.176 -1.224 -2.409 1.00 0.00 C ATOM 444 O ILE A 32 4.151 -1.157 -1.739 1.00 0.00 O ATOM 445 CB ILE A 32 1.642 -3.120 -2.721 1.00 0.00 C ATOM 446 CG1 ILE A 32 2.918 -3.952 -2.909 1.00 0.00 C ATOM 447 CG2 ILE A 32 1.091 -2.708 -4.088 1.00 0.00 C ATOM 448 CD1 ILE A 32 2.540 -5.408 -3.189 1.00 0.00 C ATOM 0 H ILE A 32 -0.010 -1.306 -2.480 1.00 0.00 H new ATOM 0 HA ILE A 32 2.116 -2.201 -0.854 1.00 0.00 H new ATOM 0 HB ILE A 32 0.893 -3.720 -2.204 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.507 -3.553 -3.735 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.539 -3.892 -2.016 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.880 -3.599 -4.679 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.173 -2.137 -3.953 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.827 -2.094 -4.607 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.446 -6.000 -3.323 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.969 -5.804 -2.349 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.936 -5.459 -4.095 1.00 0.00 H new ATOM 460 N VAL A 33 3.161 -0.715 -3.600 1.00 0.00 N ATOM 461 CA VAL A 33 4.388 -0.053 -4.103 1.00 0.00 C ATOM 462 C VAL A 33 4.901 0.893 -3.035 1.00 0.00 C ATOM 463 O VAL A 33 6.071 1.206 -2.980 1.00 0.00 O ATOM 464 CB VAL A 33 4.082 0.714 -5.386 1.00 0.00 C ATOM 465 CG1 VAL A 33 5.343 1.433 -5.867 1.00 0.00 C ATOM 466 CG2 VAL A 33 3.612 -0.264 -6.464 1.00 0.00 C ATOM 0 H VAL A 33 2.367 -0.726 -4.240 1.00 0.00 H new ATOM 0 HA VAL A 33 5.148 -0.802 -4.326 1.00 0.00 H new ATOM 0 HB VAL A 33 3.299 1.447 -5.191 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.123 1.980 -6.784 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.679 2.130 -5.100 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.127 0.701 -6.061 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.393 0.283 -7.381 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.395 -0.997 -6.657 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.712 -0.776 -6.123 1.00 0.00 H new ATOM 476 N GLY A 34 4.051 1.318 -2.153 1.00 0.00 N ATOM 477 CA GLY A 34 4.528 2.196 -1.063 1.00 0.00 C ATOM 478 C GLY A 34 5.420 1.339 -0.176 1.00 0.00 C ATOM 479 O GLY A 34 6.541 1.693 0.139 1.00 0.00 O ATOM 0 H GLY A 34 3.055 1.098 -2.139 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.081 3.046 -1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.690 2.600 -0.495 1.00 0.00 H new ATOM 483 N ALA A 35 4.924 0.192 0.211 1.00 0.00 N ATOM 484 CA ALA A 35 5.720 -0.734 1.060 1.00 0.00 C ATOM 485 C ALA A 35 6.914 -1.298 0.257 1.00 0.00 C ATOM 486 O ALA A 35 8.043 -1.214 0.691 1.00 0.00 O ATOM 487 CB ALA A 35 4.830 -1.889 1.523 1.00 0.00 C ATOM 0 H ALA A 35 3.991 -0.143 -0.030 1.00 0.00 H new ATOM 0 HA ALA A 35 6.098 -0.188 1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 35 5.411 -2.569 2.146 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.993 -1.495 2.100 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.451 -2.427 0.654 1.00 0.00 H new ATOM 493 N THR A 36 6.685 -1.880 -0.913 1.00 0.00 N ATOM 494 CA THR A 36 7.832 -2.431 -1.688 1.00 0.00 C ATOM 495 C THR A 36 8.906 -1.348 -1.847 1.00 0.00 C ATOM 496 O THR A 36 10.036 -1.517 -1.438 1.00 0.00 O ATOM 497 CB THR A 36 7.346 -2.885 -3.067 1.00 0.00 C ATOM 498 OG1 THR A 36 6.195 -3.706 -2.913 1.00 0.00 O ATOM 499 CG2 THR A 36 8.450 -3.682 -3.762 1.00 0.00 C ATOM 0 H THR A 36 5.768 -1.989 -1.346 1.00 0.00 H new ATOM 0 HA THR A 36 8.255 -3.284 -1.158 1.00 0.00 H new ATOM 0 HB THR A 36 7.095 -2.012 -3.670 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.880 -3.997 -3.794 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.103 -4.005 -4.744 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.334 -3.055 -3.878 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.702 -4.556 -3.161 1.00 0.00 H new ATOM 507 N ILE A 37 8.557 -0.241 -2.438 1.00 0.00 N ATOM 508 CA ILE A 37 9.550 0.861 -2.629 1.00 0.00 C ATOM 509 C ILE A 37 10.016 1.384 -1.268 1.00 0.00 C ATOM 510 O ILE A 37 11.027 2.051 -1.159 1.00 0.00 O ATOM 511 CB ILE A 37 8.888 2.000 -3.387 1.00 0.00 C ATOM 512 CG1 ILE A 37 8.426 1.503 -4.759 1.00 0.00 C ATOM 513 CG2 ILE A 37 9.890 3.143 -3.568 1.00 0.00 C ATOM 514 CD1 ILE A 37 9.646 1.221 -5.637 1.00 0.00 C ATOM 0 H ILE A 37 7.623 -0.047 -2.800 1.00 0.00 H new ATOM 0 HA ILE A 37 10.406 0.480 -3.187 1.00 0.00 H new ATOM 0 HB ILE A 37 8.026 2.358 -2.823 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.828 0.598 -4.647 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.789 2.250 -5.232 1.00 0.00 H new ATOM 0 HG21 ILE A 37 9.416 3.960 -4.112 1.00 0.00 H new ATOM 0 HG22 ILE A 37 10.217 3.499 -2.591 1.00 0.00 H new ATOM 0 HG23 ILE A 37 10.752 2.785 -4.131 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.317 0.867 -6.614 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.226 2.136 -5.759 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.266 0.459 -5.165 1.00 0.00 H new ATOM 526 N GLY A 38 9.284 1.091 -0.236 1.00 0.00 N ATOM 527 CA GLY A 38 9.669 1.572 1.123 1.00 0.00 C ATOM 528 C GLY A 38 10.836 0.744 1.621 1.00 0.00 C ATOM 529 O GLY A 38 11.956 1.199 1.667 1.00 0.00 O ATOM 0 H GLY A 38 8.429 0.536 -0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.943 2.626 1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.825 1.485 1.807 1.00 0.00 H new ATOM 533 N ILE A 39 10.591 -0.482 1.971 1.00 0.00 N ATOM 534 CA ILE A 39 11.694 -1.345 2.436 1.00 0.00 C ATOM 535 C ILE A 39 12.699 -1.490 1.294 1.00 0.00 C ATOM 536 O ILE A 39 13.811 -1.939 1.485 1.00 0.00 O ATOM 537 CB ILE A 39 11.136 -2.722 2.838 1.00 0.00 C ATOM 538 CG1 ILE A 39 10.574 -2.636 4.259 1.00 0.00 C ATOM 539 CG2 ILE A 39 12.248 -3.779 2.797 1.00 0.00 C ATOM 540 CD1 ILE A 39 11.712 -2.341 5.237 1.00 0.00 C ATOM 0 H ILE A 39 9.671 -0.922 1.954 1.00 0.00 H new ATOM 0 HA ILE A 39 12.184 -0.906 3.305 1.00 0.00 H new ATOM 0 HB ILE A 39 10.350 -3.008 2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 39 9.818 -1.853 4.316 1.00 0.00 H new ATOM 0 HG13 ILE A 39 10.084 -3.572 4.526 1.00 0.00 H new ATOM 0 HG21 ILE A 39 11.840 -4.748 3.084 1.00 0.00 H new ATOM 0 HG22 ILE A 39 12.654 -3.841 1.787 1.00 0.00 H new ATOM 0 HG23 ILE A 39 13.041 -3.500 3.491 1.00 0.00 H new ATOM 0 HD11 ILE A 39 11.314 -2.279 6.250 1.00 0.00 H new ATOM 0 HD12 ILE A 39 12.452 -3.140 5.186 1.00 0.00 H new ATOM 0 HD13 ILE A 39 12.182 -1.394 4.973 1.00 0.00 H new ATOM 552 N LYS A 40 12.318 -1.102 0.097 1.00 0.00 N ATOM 553 CA LYS A 40 13.265 -1.212 -1.046 1.00 0.00 C ATOM 554 C LYS A 40 14.418 -0.223 -0.844 1.00 0.00 C ATOM 555 O LYS A 40 15.547 -0.608 -0.607 1.00 0.00 O ATOM 556 CB LYS A 40 12.533 -0.883 -2.346 1.00 0.00 C ATOM 557 CG LYS A 40 12.152 -2.179 -3.062 1.00 0.00 C ATOM 558 CD LYS A 40 12.881 -2.256 -4.405 1.00 0.00 C ATOM 559 CE LYS A 40 13.074 -3.721 -4.796 1.00 0.00 C ATOM 560 NZ LYS A 40 14.500 -4.107 -4.591 1.00 0.00 N ATOM 0 H LYS A 40 11.400 -0.719 -0.130 1.00 0.00 H new ATOM 0 HA LYS A 40 13.659 -2.227 -1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.639 -0.297 -2.133 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.168 -0.274 -2.989 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.414 -3.038 -2.445 1.00 0.00 H new ATOM 0 HG3 LYS A 40 11.074 -2.216 -3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.308 -1.736 -5.173 1.00 0.00 H new ATOM 0 HD3 LYS A 40 13.847 -1.757 -4.336 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.424 -4.357 -4.195 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.792 -3.870 -5.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 14.632 -5.104 -4.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 15.110 -3.507 -5.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 14.754 -3.979 -3.591 1.00 0.00 H new ATOM 574 N LEU A 41 14.142 1.051 -0.936 1.00 0.00 N ATOM 575 CA LEU A 41 15.220 2.066 -0.752 1.00 0.00 C ATOM 576 C LEU A 41 15.715 2.040 0.697 1.00 0.00 C ATOM 577 O LEU A 41 16.901 2.072 0.957 1.00 0.00 O ATOM 578 CB LEU A 41 14.671 3.458 -1.077 1.00 0.00 C ATOM 579 CG LEU A 41 15.729 4.260 -1.833 1.00 0.00 C ATOM 580 CD1 LEU A 41 16.971 4.420 -0.957 1.00 0.00 C ATOM 581 CD2 LEU A 41 16.104 3.520 -3.120 1.00 0.00 C ATOM 0 H LEU A 41 13.216 1.433 -1.131 1.00 0.00 H new ATOM 0 HA LEU A 41 16.049 1.834 -1.420 1.00 0.00 H new ATOM 0 HB2 LEU A 41 13.766 3.372 -1.678 1.00 0.00 H new ATOM 0 HB3 LEU A 41 14.395 3.975 -0.158 1.00 0.00 H new ATOM 0 HG LEU A 41 15.331 5.244 -2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 41 17.726 4.992 -1.497 1.00 0.00 H new ATOM 0 HD12 LEU A 41 16.704 4.945 -0.040 1.00 0.00 H new ATOM 0 HD13 LEU A 41 17.370 3.437 -0.709 1.00 0.00 H new ATOM 0 HD21 LEU A 41 16.859 4.091 -3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 41 16.502 2.536 -2.871 1.00 0.00 H new ATOM 0 HD23 LEU A 41 15.218 3.406 -3.745 1.00 0.00 H new ATOM 593 N PHE A 42 14.817 1.986 1.642 1.00 0.00 N ATOM 594 CA PHE A 42 15.241 1.961 3.071 1.00 0.00 C ATOM 595 C PHE A 42 16.213 0.802 3.294 1.00 0.00 C ATOM 596 O PHE A 42 17.297 0.978 3.814 1.00 0.00 O ATOM 597 CB PHE A 42 14.012 1.771 3.964 1.00 0.00 C ATOM 598 CG PHE A 42 13.080 2.948 3.806 1.00 0.00 C ATOM 599 CD1 PHE A 42 13.600 4.242 3.675 1.00 0.00 C ATOM 600 CD2 PHE A 42 11.694 2.747 3.791 1.00 0.00 C ATOM 601 CE1 PHE A 42 12.735 5.332 3.530 1.00 0.00 C ATOM 602 CE2 PHE A 42 10.829 3.839 3.645 1.00 0.00 C ATOM 603 CZ PHE A 42 11.351 5.131 3.515 1.00 0.00 C ATOM 0 H PHE A 42 13.809 1.958 1.487 1.00 0.00 H new ATOM 0 HA PHE A 42 15.732 2.902 3.320 1.00 0.00 H new ATOM 0 HB2 PHE A 42 13.496 0.848 3.698 1.00 0.00 H new ATOM 0 HB3 PHE A 42 14.319 1.675 5.006 1.00 0.00 H new ATOM 0 HD1 PHE A 42 14.669 4.398 3.686 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.292 1.750 3.892 1.00 0.00 H new ATOM 0 HE1 PHE A 42 13.136 6.330 3.430 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.760 3.684 3.633 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.685 5.973 3.403 1.00 0.00 H new ATOM 613 N LYS A 43 15.832 -0.384 2.906 1.00 0.00 N ATOM 614 CA LYS A 43 16.729 -1.556 3.097 1.00 0.00 C ATOM 615 C LYS A 43 17.890 -1.484 2.102 1.00 0.00 C ATOM 616 O LYS A 43 18.852 -2.219 2.204 1.00 0.00 O ATOM 617 CB LYS A 43 15.938 -2.845 2.866 1.00 0.00 C ATOM 618 CG LYS A 43 16.628 -4.005 3.587 1.00 0.00 C ATOM 619 CD LYS A 43 15.721 -5.237 3.559 1.00 0.00 C ATOM 620 CE LYS A 43 15.587 -5.807 4.972 1.00 0.00 C ATOM 621 NZ LYS A 43 16.910 -6.320 5.432 1.00 0.00 N ATOM 0 H LYS A 43 14.936 -0.591 2.464 1.00 0.00 H new ATOM 0 HA LYS A 43 17.124 -1.547 4.113 1.00 0.00 H new ATOM 0 HB2 LYS A 43 14.919 -2.729 3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 43 15.870 -3.056 1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 43 17.580 -4.231 3.107 1.00 0.00 H new ATOM 0 HG3 LYS A 43 16.849 -3.727 4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 43 14.739 -4.969 3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 43 16.135 -5.991 2.889 1.00 0.00 H new ATOM 0 HE2 LYS A 43 15.228 -5.036 5.654 1.00 0.00 H new ATOM 0 HE3 LYS A 43 14.850 -6.610 4.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 16.789 -6.842 6.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 17.306 -6.955 4.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 17.558 -5.521 5.584 1.00 0.00 H new ATOM 635 N LYS A 44 17.810 -0.604 1.140 1.00 0.00 N ATOM 636 CA LYS A 44 18.913 -0.492 0.147 1.00 0.00 C ATOM 637 C LYS A 44 20.131 0.148 0.813 1.00 0.00 C ATOM 638 O LYS A 44 21.234 0.083 0.307 1.00 0.00 O ATOM 639 CB LYS A 44 18.461 0.373 -1.031 1.00 0.00 C ATOM 640 CG LYS A 44 19.071 -0.171 -2.325 1.00 0.00 C ATOM 641 CD LYS A 44 18.033 -1.017 -3.062 1.00 0.00 C ATOM 642 CE LYS A 44 18.022 -0.633 -4.542 1.00 0.00 C ATOM 643 NZ LYS A 44 19.267 -1.129 -5.195 1.00 0.00 N ATOM 0 H LYS A 44 17.031 0.039 1.000 1.00 0.00 H new ATOM 0 HA LYS A 44 19.175 -1.486 -0.217 1.00 0.00 H new ATOM 0 HB2 LYS A 44 17.373 0.372 -1.100 1.00 0.00 H new ATOM 0 HB3 LYS A 44 18.770 1.407 -0.877 1.00 0.00 H new ATOM 0 HG2 LYS A 44 19.401 0.653 -2.958 1.00 0.00 H new ATOM 0 HG3 LYS A 44 19.952 -0.772 -2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 44 18.266 -2.076 -2.952 1.00 0.00 H new ATOM 0 HD3 LYS A 44 17.046 -0.861 -2.627 1.00 0.00 H new ATOM 0 HE2 LYS A 44 17.147 -1.059 -5.033 1.00 0.00 H new ATOM 0 HE3 LYS A 44 17.950 0.450 -4.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 19.259 -0.868 -6.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 20.095 -0.702 -4.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 19.317 -2.164 -5.107 1.00 0.00 H new ATOM 657 N PHE A 45 19.943 0.763 1.949 1.00 0.00 N ATOM 658 CA PHE A 45 21.089 1.399 2.650 1.00 0.00 C ATOM 659 C PHE A 45 21.255 0.744 4.019 1.00 0.00 C ATOM 660 O PHE A 45 21.568 1.393 4.998 1.00 0.00 O ATOM 661 CB PHE A 45 20.816 2.896 2.821 1.00 0.00 C ATOM 662 CG PHE A 45 21.328 3.640 1.612 1.00 0.00 C ATOM 663 CD1 PHE A 45 20.587 3.641 0.424 1.00 0.00 C ATOM 664 CD2 PHE A 45 22.545 4.329 1.678 1.00 0.00 C ATOM 665 CE1 PHE A 45 21.062 4.331 -0.698 1.00 0.00 C ATOM 666 CE2 PHE A 45 23.021 5.019 0.555 1.00 0.00 C ATOM 667 CZ PHE A 45 22.279 5.019 -0.632 1.00 0.00 C ATOM 0 H PHE A 45 19.043 0.851 2.421 1.00 0.00 H new ATOM 0 HA PHE A 45 22.001 1.268 2.068 1.00 0.00 H new ATOM 0 HB2 PHE A 45 19.747 3.070 2.943 1.00 0.00 H new ATOM 0 HB3 PHE A 45 21.304 3.265 3.723 1.00 0.00 H new ATOM 0 HD1 PHE A 45 19.648 3.109 0.373 1.00 0.00 H new ATOM 0 HD2 PHE A 45 23.117 4.329 2.594 1.00 0.00 H new ATOM 0 HE1 PHE A 45 20.490 4.332 -1.614 1.00 0.00 H new ATOM 0 HE2 PHE A 45 23.960 5.550 0.605 1.00 0.00 H new ATOM 0 HZ PHE A 45 22.646 5.550 -1.498 1.00 0.00 H new ATOM 677 N THR A 46 21.037 -0.543 4.096 1.00 0.00 N ATOM 678 CA THR A 46 21.170 -1.245 5.400 1.00 0.00 C ATOM 679 C THR A 46 19.939 -0.946 6.255 1.00 0.00 C ATOM 680 O THR A 46 20.011 -0.877 7.466 1.00 0.00 O ATOM 681 CB THR A 46 22.430 -0.756 6.120 1.00 0.00 C ATOM 682 OG1 THR A 46 23.466 -0.544 5.170 1.00 0.00 O ATOM 683 CG2 THR A 46 22.877 -1.804 7.140 1.00 0.00 C ATOM 0 H THR A 46 20.772 -1.136 3.309 1.00 0.00 H new ATOM 0 HA THR A 46 21.248 -2.319 5.234 1.00 0.00 H new ATOM 0 HB THR A 46 22.213 0.180 6.636 1.00 0.00 H new ATOM 0 HG1 THR A 46 24.272 -0.229 5.630 1.00 0.00 H new ATOM 0 HG21 THR A 46 23.774 -1.455 7.652 1.00 0.00 H new ATOM 0 HG22 THR A 46 22.083 -1.964 7.869 1.00 0.00 H new ATOM 0 HG23 THR A 46 23.094 -2.741 6.628 1.00 0.00 H new ATOM 691 N SER A 47 18.805 -0.765 5.629 1.00 0.00 N ATOM 692 CA SER A 47 17.566 -0.465 6.398 1.00 0.00 C ATOM 693 C SER A 47 17.650 0.953 6.952 1.00 0.00 C ATOM 694 O SER A 47 18.296 1.813 6.386 1.00 0.00 O ATOM 695 CB SER A 47 17.428 -1.457 7.553 1.00 0.00 C ATOM 696 OG SER A 47 16.068 -1.510 7.967 1.00 0.00 O ATOM 0 H SER A 47 18.686 -0.813 4.617 1.00 0.00 H new ATOM 0 HA SER A 47 16.699 -0.552 5.743 1.00 0.00 H new ATOM 0 HB2 SER A 47 17.764 -2.446 7.240 1.00 0.00 H new ATOM 0 HB3 SER A 47 18.062 -1.154 8.386 1.00 0.00 H new ATOM 0 HG SER A 47 15.549 -0.841 7.473 1.00 0.00 H new ATOM 702 N LYS A 48 17.015 1.206 8.058 1.00 0.00 N ATOM 703 CA LYS A 48 17.076 2.564 8.645 1.00 0.00 C ATOM 704 C LYS A 48 18.522 2.863 9.017 1.00 0.00 C ATOM 705 O LYS A 48 18.905 3.999 9.215 1.00 0.00 O ATOM 706 CB LYS A 48 16.200 2.618 9.895 1.00 0.00 C ATOM 707 CG LYS A 48 15.376 3.902 9.880 1.00 0.00 C ATOM 708 CD LYS A 48 15.106 4.350 11.316 1.00 0.00 C ATOM 709 CE LYS A 48 13.598 4.434 11.548 1.00 0.00 C ATOM 710 NZ LYS A 48 13.102 5.765 11.102 1.00 0.00 N ATOM 0 H LYS A 48 16.457 0.530 8.579 1.00 0.00 H new ATOM 0 HA LYS A 48 16.716 3.302 7.928 1.00 0.00 H new ATOM 0 HB2 LYS A 48 15.541 1.750 9.929 1.00 0.00 H new ATOM 0 HB3 LYS A 48 16.821 2.582 10.790 1.00 0.00 H new ATOM 0 HG2 LYS A 48 15.910 4.683 9.338 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.435 3.737 9.356 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.554 3.647 12.018 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.567 5.320 11.498 1.00 0.00 H new ATOM 0 HE2 LYS A 48 13.090 3.642 10.999 1.00 0.00 H new ATOM 0 HE3 LYS A 48 13.373 4.285 12.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.076 5.824 11.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 13.579 6.513 11.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 13.305 5.890 10.090 1.00 0.00 H new ATOM 724 N ALA A 49 19.330 1.844 9.111 1.00 0.00 N ATOM 725 CA ALA A 49 20.758 2.053 9.467 1.00 0.00 C ATOM 726 C ALA A 49 21.360 3.129 8.558 1.00 0.00 C ATOM 727 O ALA A 49 22.088 3.993 9.007 1.00 0.00 O ATOM 728 CB ALA A 49 21.526 0.742 9.287 1.00 0.00 C ATOM 0 H ALA A 49 19.060 0.873 8.956 1.00 0.00 H new ATOM 0 HA ALA A 49 20.830 2.375 10.506 1.00 0.00 H new ATOM 0 HB1 ALA A 49 22.573 0.895 9.548 1.00 0.00 H new ATOM 0 HB2 ALA A 49 21.098 -0.022 9.936 1.00 0.00 H new ATOM 0 HB3 ALA A 49 21.454 0.418 8.249 1.00 0.00 H new ATOM 734 N SER A 50 21.064 3.088 7.283 1.00 0.00 N ATOM 735 CA SER A 50 21.628 4.115 6.362 1.00 0.00 C ATOM 736 C SER A 50 23.112 3.829 6.126 1.00 0.00 C ATOM 737 O SER A 50 23.732 3.259 7.009 1.00 0.00 O ATOM 738 CB SER A 50 21.472 5.499 6.990 1.00 0.00 C ATOM 739 OG SER A 50 21.188 6.449 5.970 1.00 0.00 O ATOM 740 OXT SER A 50 23.602 4.184 5.069 1.00 0.00 O ATOM 0 H SER A 50 20.460 2.392 6.845 1.00 0.00 H new ATOM 0 HA SER A 50 21.096 4.083 5.411 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.669 5.488 7.727 1.00 0.00 H new ATOM 0 HB3 SER A 50 22.385 5.777 7.518 1.00 0.00 H new ATOM 0 HG SER A 50 21.086 7.338 6.370 1.00 0.00 H new TER 746 SER A 50