USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 489 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 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ 169:sc=-0.000302 (180deg=-0.131) USER MOD Single : A 1 LYS NZ :NH3+ -147:sc= -0.344 (180deg=-0.439) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.91 USER MOD Single : A 15 LYS NZ :NH3+ -175:sc= -0.153 (180deg=-0.228) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.716 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 21 LYS NZ :NH3+ -148:sc= -0.557 (180deg=-2.03!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.206 X(o=-0.21,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -128:sc= -0.0599 (180deg=-1.61!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -1.43 K(o=-1.4,f=-2.8!) USER MOD Single : A 40 HIS : no HD1:sc= -0.407 X(o=-0.41,f=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.177 X(o=-0.18,f=-0.39) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 5.210 -8.872 -9.552 1.00 0.00 N ATOM 2 CA MET A 0 4.005 -9.743 -9.579 1.00 0.00 C ATOM 3 C MET A 0 3.247 -9.675 -8.258 1.00 0.00 C ATOM 4 O MET A 0 2.694 -10.673 -7.796 1.00 0.00 O ATOM 5 CB MET A 0 4.449 -11.180 -9.861 1.00 0.00 C ATOM 6 CG MET A 0 3.402 -12.008 -10.587 1.00 0.00 C ATOM 7 SD MET A 0 4.070 -13.546 -11.250 1.00 0.00 S ATOM 8 CE MET A 0 4.248 -13.120 -12.980 1.00 0.00 C ATOM 0 H1 MET A 0 5.804 -9.076 -10.381 1.00 0.00 H new ATOM 0 H2 MET A 0 4.918 -7.874 -9.572 1.00 0.00 H new ATOM 0 H3 MET A 0 5.752 -9.056 -8.684 1.00 0.00 H new ATOM 0 HA MET A 0 3.330 -9.398 -10.362 1.00 0.00 H new ATOM 0 HB2 MET A 0 5.361 -11.159 -10.457 1.00 0.00 H new ATOM 0 HB3 MET A 0 4.696 -11.667 -8.918 1.00 0.00 H new ATOM 0 HG2 MET A 0 2.586 -12.237 -9.902 1.00 0.00 H new ATOM 0 HG3 MET A 0 2.979 -11.419 -11.401 1.00 0.00 H new ATOM 0 HE1 MET A 0 4.652 -13.973 -13.525 1.00 0.00 H new ATOM 0 HE2 MET A 0 3.274 -12.855 -13.391 1.00 0.00 H new ATOM 0 HE3 MET A 0 4.926 -12.272 -13.078 1.00 0.00 H new ATOM 20 N LYS A 1 3.224 -8.491 -7.654 1.00 0.00 N ATOM 21 CA LYS A 1 2.533 -8.292 -6.386 1.00 0.00 C ATOM 22 C LYS A 1 1.650 -7.050 -6.437 1.00 0.00 C ATOM 23 O LYS A 1 2.088 -5.982 -6.866 1.00 0.00 O ATOM 24 CB LYS A 1 3.545 -8.168 -5.244 1.00 0.00 C ATOM 25 CG LYS A 1 3.781 -9.470 -4.496 1.00 0.00 C ATOM 26 CD LYS A 1 4.002 -9.228 -3.012 1.00 0.00 C ATOM 27 CE LYS A 1 3.338 -10.303 -2.167 1.00 0.00 C ATOM 28 NZ LYS A 1 2.012 -9.865 -1.652 1.00 0.00 N ATOM 0 H LYS A 1 3.676 -7.655 -8.023 1.00 0.00 H new ATOM 0 HA LYS A 1 1.898 -9.159 -6.206 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.494 -7.813 -5.647 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.195 -7.413 -4.540 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.925 -10.131 -4.634 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.648 -9.980 -4.916 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.071 -9.207 -2.801 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.604 -8.251 -2.738 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.215 -11.208 -2.762 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.987 -10.558 -1.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.845 -10.289 -0.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.997 -8.828 -1.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.266 -10.171 -2.309 1.00 0.00 H new ATOM 42 N ALA A 2 0.404 -7.196 -5.998 1.00 0.00 N ATOM 43 CA ALA A 2 -0.539 -6.085 -5.994 1.00 0.00 C ATOM 44 C ALA A 2 -1.549 -6.225 -4.860 1.00 0.00 C ATOM 45 O ALA A 2 -2.061 -7.314 -4.603 1.00 0.00 O ATOM 46 CB ALA A 2 -1.256 -5.997 -7.333 1.00 0.00 C ATOM 0 H ALA A 2 0.025 -8.073 -5.641 1.00 0.00 H new ATOM 0 HA ALA A 2 0.023 -5.165 -5.833 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.957 -5.163 -7.316 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.526 -5.841 -8.127 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.799 -6.924 -7.516 1.00 0.00 H new ATOM 52 N ALA A 3 -1.831 -5.115 -4.186 1.00 0.00 N ATOM 53 CA ALA A 3 -2.781 -5.113 -3.080 1.00 0.00 C ATOM 54 C ALA A 3 -3.883 -4.083 -3.307 1.00 0.00 C ATOM 55 O ALA A 3 -3.664 -3.057 -3.951 1.00 0.00 O ATOM 56 CB ALA A 3 -2.062 -4.839 -1.768 1.00 0.00 C ATOM 0 H ALA A 3 -1.415 -4.205 -4.386 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.245 -6.098 -3.028 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.783 -4.840 -0.951 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.315 -5.613 -1.594 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.572 -3.867 -1.818 1.00 0.00 H new ATOM 62 N ARG A 4 -5.068 -4.364 -2.775 1.00 0.00 N ATOM 63 CA ARG A 4 -6.204 -3.462 -2.920 1.00 0.00 C ATOM 64 C ARG A 4 -6.684 -2.964 -1.561 1.00 0.00 C ATOM 65 O ARG A 4 -7.105 -3.751 -0.714 1.00 0.00 O ATOM 66 CB ARG A 4 -7.350 -4.166 -3.650 1.00 0.00 C ATOM 67 CG ARG A 4 -8.488 -3.235 -4.035 1.00 0.00 C ATOM 68 CD ARG A 4 -9.751 -4.009 -4.383 1.00 0.00 C ATOM 69 NE ARG A 4 -10.074 -3.919 -5.805 1.00 0.00 N ATOM 70 CZ ARG A 4 -10.929 -4.730 -6.423 1.00 0.00 C ATOM 71 NH1 ARG A 4 -11.547 -5.692 -5.750 1.00 0.00 N ATOM 72 NH2 ARG A 4 -11.167 -4.578 -7.719 1.00 0.00 N ATOM 0 H ARG A 4 -5.266 -5.209 -2.240 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.879 -2.603 -3.507 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.959 -4.641 -4.550 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.741 -4.961 -3.015 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.695 -2.552 -3.211 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.188 -2.625 -4.887 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.623 -5.055 -4.106 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.585 -3.624 -3.797 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.618 -3.192 -6.356 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.368 -5.813 -4.753 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.201 -6.310 -6.229 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.695 -3.840 -8.241 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.822 -5.199 -8.193 1.00 0.00 H new ATOM 86 N LEU A 5 -6.619 -1.651 -1.361 1.00 0.00 N ATOM 87 CA LEU A 5 -7.050 -1.047 -0.105 1.00 0.00 C ATOM 88 C LEU A 5 -8.520 -1.353 0.164 1.00 0.00 C ATOM 89 O LEU A 5 -9.260 -1.732 -0.744 1.00 0.00 O ATOM 90 CB LEU A 5 -6.825 0.467 -0.143 1.00 0.00 C ATOM 91 CG LEU A 5 -6.143 1.052 1.097 1.00 0.00 C ATOM 92 CD1 LEU A 5 -4.657 1.252 0.845 1.00 0.00 C ATOM 93 CD2 LEU A 5 -6.799 2.365 1.497 1.00 0.00 C ATOM 0 H LEU A 5 -6.272 -0.986 -2.052 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.456 -1.473 0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.222 0.707 -1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.789 0.959 -0.275 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.259 0.345 1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.189 1.668 1.737 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.196 0.293 0.608 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.519 1.938 0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.301 2.766 2.380 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.715 3.078 0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.852 2.192 1.721 1.00 0.00 H new ATOM 105 N LYS A 6 -8.939 -1.188 1.415 1.00 0.00 N ATOM 106 CA LYS A 6 -10.323 -1.451 1.793 1.00 0.00 C ATOM 107 C LYS A 6 -10.878 -0.348 2.694 1.00 0.00 C ATOM 108 O LYS A 6 -11.952 -0.498 3.276 1.00 0.00 O ATOM 109 CB LYS A 6 -10.429 -2.805 2.499 1.00 0.00 C ATOM 110 CG LYS A 6 -10.941 -3.919 1.600 1.00 0.00 C ATOM 111 CD LYS A 6 -12.374 -3.664 1.161 1.00 0.00 C ATOM 112 CE LYS A 6 -13.371 -4.257 2.144 1.00 0.00 C ATOM 113 NZ LYS A 6 -14.526 -4.892 1.451 1.00 0.00 N ATOM 0 H LYS A 6 -8.343 -0.875 2.181 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.919 -1.471 0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.448 -3.082 2.885 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.094 -2.707 3.357 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.300 -4.004 0.723 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.885 -4.870 2.129 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.543 -2.591 1.072 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.535 -4.095 0.173 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.870 -4.998 2.767 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.733 -3.474 2.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.182 -5.284 2.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -15.021 -4.180 0.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.184 -5.657 0.835 1.00 0.00 H new ATOM 127 N PHE A 7 -10.151 0.761 2.801 1.00 0.00 N ATOM 128 CA PHE A 7 -10.589 1.879 3.628 1.00 0.00 C ATOM 129 C PHE A 7 -9.636 3.065 3.494 1.00 0.00 C ATOM 130 O PHE A 7 -8.438 2.945 3.747 1.00 0.00 O ATOM 131 CB PHE A 7 -10.714 1.443 5.095 1.00 0.00 C ATOM 132 CG PHE A 7 -9.421 1.464 5.864 1.00 0.00 C ATOM 133 CD1 PHE A 7 -8.307 0.783 5.399 1.00 0.00 C ATOM 134 CD2 PHE A 7 -9.325 2.163 7.056 1.00 0.00 C ATOM 135 CE1 PHE A 7 -7.121 0.802 6.108 1.00 0.00 C ATOM 136 CE2 PHE A 7 -8.142 2.184 7.770 1.00 0.00 C ATOM 137 CZ PHE A 7 -7.039 1.503 7.295 1.00 0.00 C ATOM 0 H PHE A 7 -9.260 0.908 2.327 1.00 0.00 H new ATOM 0 HA PHE A 7 -11.571 2.198 3.278 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -11.430 2.095 5.595 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -11.125 0.434 5.127 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -8.366 0.231 4.472 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -10.185 2.698 7.432 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -6.259 0.269 5.734 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.080 2.732 8.698 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.113 1.518 7.851 1.00 0.00 H new ATOM 147 N ASP A 8 -10.180 4.209 3.087 1.00 0.00 N ATOM 148 CA ASP A 8 -9.385 5.421 2.910 1.00 0.00 C ATOM 149 C ASP A 8 -8.500 5.689 4.124 1.00 0.00 C ATOM 150 O ASP A 8 -8.895 5.435 5.262 1.00 0.00 O ATOM 151 CB ASP A 8 -10.301 6.621 2.660 1.00 0.00 C ATOM 152 CG ASP A 8 -11.230 6.892 3.827 1.00 0.00 C ATOM 153 OD1 ASP A 8 -12.337 6.314 3.851 1.00 0.00 O ATOM 154 OD2 ASP A 8 -10.850 7.681 4.717 1.00 0.00 O ATOM 0 H ASP A 8 -11.171 4.322 2.873 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.739 5.272 2.045 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.693 7.505 2.470 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.893 6.442 1.762 1.00 0.00 H new ATOM 159 N PHE A 9 -7.301 6.203 3.872 1.00 0.00 N ATOM 160 CA PHE A 9 -6.356 6.507 4.940 1.00 0.00 C ATOM 161 C PHE A 9 -5.652 7.835 4.679 1.00 0.00 C ATOM 162 O PHE A 9 -5.038 8.028 3.629 1.00 0.00 O ATOM 163 CB PHE A 9 -5.325 5.381 5.072 1.00 0.00 C ATOM 164 CG PHE A 9 -4.248 5.659 6.084 1.00 0.00 C ATOM 165 CD1 PHE A 9 -4.557 6.237 7.305 1.00 0.00 C ATOM 166 CD2 PHE A 9 -2.927 5.344 5.812 1.00 0.00 C ATOM 167 CE1 PHE A 9 -3.569 6.494 8.236 1.00 0.00 C ATOM 168 CE2 PHE A 9 -1.934 5.599 6.738 1.00 0.00 C ATOM 169 CZ PHE A 9 -2.255 6.175 7.952 1.00 0.00 C ATOM 0 H PHE A 9 -6.960 6.418 2.935 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.912 6.590 5.874 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.840 4.460 5.347 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.862 5.209 4.100 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.582 6.490 7.532 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.670 4.894 4.865 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.823 6.944 9.184 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.908 5.348 6.513 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.480 6.376 8.677 1.00 0.00 H new ATOM 179 N GLN A 10 -5.747 8.749 5.639 1.00 0.00 N ATOM 180 CA GLN A 10 -5.120 10.060 5.512 1.00 0.00 C ATOM 181 C GLN A 10 -3.685 10.029 6.029 1.00 0.00 C ATOM 182 O GLN A 10 -3.446 9.807 7.216 1.00 0.00 O ATOM 183 CB GLN A 10 -5.927 11.111 6.277 1.00 0.00 C ATOM 184 CG GLN A 10 -6.196 10.735 7.725 1.00 0.00 C ATOM 185 CD GLN A 10 -5.943 11.883 8.683 1.00 0.00 C ATOM 186 OE1 GLN A 10 -4.835 12.413 8.756 1.00 0.00 O ATOM 187 NE2 GLN A 10 -6.974 12.274 9.424 1.00 0.00 N ATOM 0 H GLN A 10 -6.252 8.606 6.514 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.101 10.325 4.455 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.391 12.060 6.250 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.878 11.268 5.768 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.230 10.405 7.825 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.564 9.891 8.001 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.876 11.806 9.331 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.864 13.042 10.086 1.00 0.00 H new ATOM 196 N ALA A 11 -2.732 10.255 5.130 1.00 0.00 N ATOM 197 CA ALA A 11 -1.321 10.254 5.494 1.00 0.00 C ATOM 198 C ALA A 11 -1.027 11.308 6.556 1.00 0.00 C ATOM 199 O ALA A 11 -1.504 12.440 6.471 1.00 0.00 O ATOM 200 CB ALA A 11 -0.459 10.490 4.263 1.00 0.00 C ATOM 0 H ALA A 11 -2.912 10.441 4.144 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.080 9.277 5.912 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.593 10.487 4.549 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.639 9.699 3.535 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.712 11.454 3.821 1.00 0.00 H new ATOM 206 N GLN A 12 -0.240 10.928 7.557 1.00 0.00 N ATOM 207 CA GLN A 12 0.118 11.839 8.636 1.00 0.00 C ATOM 208 C GLN A 12 1.538 12.364 8.455 1.00 0.00 C ATOM 209 O GLN A 12 1.837 13.508 8.800 1.00 0.00 O ATOM 210 CB GLN A 12 -0.010 11.141 9.993 1.00 0.00 C ATOM 211 CG GLN A 12 0.317 9.656 9.962 1.00 0.00 C ATOM 212 CD GLN A 12 0.230 9.012 11.332 1.00 0.00 C ATOM 213 OE1 GLN A 12 1.242 8.823 12.007 1.00 0.00 O ATOM 214 NE2 GLN A 12 -0.983 8.670 11.749 1.00 0.00 N ATOM 0 H GLN A 12 0.162 9.994 7.643 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.571 12.683 8.605 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.652 11.633 10.706 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.028 11.270 10.361 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.369 9.151 9.283 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.321 9.517 9.562 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.794 8.845 11.156 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.104 8.232 12.662 1.00 0.00 H new ATOM 223 N SER A 13 2.411 11.522 7.912 1.00 0.00 N ATOM 224 CA SER A 13 3.800 11.903 7.685 1.00 0.00 C ATOM 225 C SER A 13 4.085 12.053 6.192 1.00 0.00 C ATOM 226 O SER A 13 3.497 11.354 5.366 1.00 0.00 O ATOM 227 CB SER A 13 4.743 10.863 8.293 1.00 0.00 C ATOM 228 OG SER A 13 6.088 11.311 8.257 1.00 0.00 O ATOM 0 H SER A 13 2.181 10.572 7.621 1.00 0.00 H new ATOM 0 HA SER A 13 3.971 12.865 8.169 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.451 10.661 9.324 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.654 9.924 7.747 1.00 0.00 H new ATOM 0 HG SER A 13 6.670 10.629 8.653 1.00 0.00 H new ATOM 234 N PRO A 14 4.996 12.971 5.825 1.00 0.00 N ATOM 235 CA PRO A 14 5.356 13.208 4.423 1.00 0.00 C ATOM 236 C PRO A 14 5.816 11.935 3.721 1.00 0.00 C ATOM 237 O PRO A 14 5.675 11.798 2.506 1.00 0.00 O ATOM 238 CB PRO A 14 6.509 14.213 4.510 1.00 0.00 C ATOM 239 CG PRO A 14 6.330 14.886 5.827 1.00 0.00 C ATOM 240 CD PRO A 14 5.744 13.849 6.743 1.00 0.00 C ATOM 0 HA PRO A 14 4.506 13.566 3.842 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.475 13.712 4.450 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.471 14.931 3.691 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.282 15.253 6.211 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.668 15.748 5.739 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.519 13.303 7.280 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.092 14.297 7.493 1.00 0.00 H new ATOM 248 N LYS A 15 6.368 11.006 4.495 1.00 0.00 N ATOM 249 CA LYS A 15 6.850 9.743 3.947 1.00 0.00 C ATOM 250 C LYS A 15 5.686 8.833 3.566 1.00 0.00 C ATOM 251 O LYS A 15 5.800 8.013 2.655 1.00 0.00 O ATOM 252 CB LYS A 15 7.754 9.036 4.958 1.00 0.00 C ATOM 253 CG LYS A 15 8.407 7.777 4.412 1.00 0.00 C ATOM 254 CD LYS A 15 9.475 8.105 3.381 1.00 0.00 C ATOM 255 CE LYS A 15 9.852 6.881 2.562 1.00 0.00 C ATOM 256 NZ LYS A 15 8.965 6.709 1.379 1.00 0.00 N ATOM 0 H LYS A 15 6.493 11.104 5.503 1.00 0.00 H new ATOM 0 HA LYS A 15 7.424 9.963 3.047 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.532 9.727 5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.167 8.778 5.840 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.852 7.212 5.231 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.648 7.139 3.960 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.113 8.891 2.718 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.360 8.495 3.884 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.886 6.971 2.230 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.795 5.992 3.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.200 5.819 0.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.973 6.682 1.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.101 7.505 0.724 1.00 0.00 H new ATOM 270 N GLU A 16 4.568 8.984 4.268 1.00 0.00 N ATOM 271 CA GLU A 16 3.385 8.174 4.001 1.00 0.00 C ATOM 272 C GLU A 16 2.631 8.698 2.783 1.00 0.00 C ATOM 273 O GLU A 16 2.911 9.791 2.291 1.00 0.00 O ATOM 274 CB GLU A 16 2.463 8.161 5.223 1.00 0.00 C ATOM 275 CG GLU A 16 2.463 6.836 5.969 1.00 0.00 C ATOM 276 CD GLU A 16 1.463 5.848 5.402 1.00 0.00 C ATOM 277 OE1 GLU A 16 0.516 6.289 4.718 1.00 0.00 O ATOM 278 OE2 GLU A 16 1.626 4.634 5.643 1.00 0.00 O ATOM 0 H GLU A 16 4.456 9.659 5.025 1.00 0.00 H new ATOM 0 HA GLU A 16 3.712 7.155 3.792 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.768 8.954 5.906 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.446 8.389 4.903 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.461 6.400 5.929 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.236 7.015 7.020 1.00 0.00 H new ATOM 285 N LEU A 17 1.676 7.910 2.300 1.00 0.00 N ATOM 286 CA LEU A 17 0.883 8.294 1.138 1.00 0.00 C ATOM 287 C LEU A 17 -0.606 8.100 1.407 1.00 0.00 C ATOM 288 O LEU A 17 -1.020 7.081 1.960 1.00 0.00 O ATOM 289 CB LEU A 17 1.305 7.476 -0.084 1.00 0.00 C ATOM 290 CG LEU A 17 0.831 8.029 -1.429 1.00 0.00 C ATOM 291 CD1 LEU A 17 1.625 7.410 -2.569 1.00 0.00 C ATOM 292 CD2 LEU A 17 -0.660 7.779 -1.614 1.00 0.00 C ATOM 0 H LEU A 17 1.433 7.002 2.695 1.00 0.00 H new ATOM 0 HA LEU A 17 1.062 9.351 0.939 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.393 7.409 -0.099 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.925 6.461 0.028 1.00 0.00 H new ATOM 0 HG LEU A 17 1.001 9.106 -1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.274 7.815 -3.518 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.683 7.642 -2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.488 6.329 -2.563 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.979 8.179 -2.576 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.856 6.707 -1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.213 8.272 -0.815 1.00 0.00 H new ATOM 304 N THR A 18 -1.406 9.086 1.013 1.00 0.00 N ATOM 305 CA THR A 18 -2.850 9.025 1.211 1.00 0.00 C ATOM 306 C THR A 18 -3.527 8.283 0.063 1.00 0.00 C ATOM 307 O THR A 18 -3.390 8.662 -1.100 1.00 0.00 O ATOM 308 CB THR A 18 -3.428 10.435 1.334 1.00 0.00 C ATOM 309 OG1 THR A 18 -2.796 11.147 2.383 1.00 0.00 O ATOM 310 CG2 THR A 18 -4.918 10.450 1.602 1.00 0.00 C ATOM 0 H THR A 18 -1.079 9.937 0.555 1.00 0.00 H new ATOM 0 HA THR A 18 -3.042 8.479 2.135 1.00 0.00 H new ATOM 0 HB THR A 18 -3.244 10.907 0.369 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.179 12.047 2.444 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.264 11.481 1.678 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.440 9.952 0.785 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.125 9.928 2.536 1.00 0.00 H new ATOM 318 N LEU A 19 -4.257 7.224 0.398 1.00 0.00 N ATOM 319 CA LEU A 19 -4.954 6.430 -0.606 1.00 0.00 C ATOM 320 C LEU A 19 -6.388 6.140 -0.173 1.00 0.00 C ATOM 321 O LEU A 19 -6.685 6.072 1.020 1.00 0.00 O ATOM 322 CB LEU A 19 -4.209 5.117 -0.855 1.00 0.00 C ATOM 323 CG LEU A 19 -4.885 4.166 -1.846 1.00 0.00 C ATOM 324 CD1 LEU A 19 -5.039 4.831 -3.207 1.00 0.00 C ATOM 325 CD2 LEU A 19 -4.091 2.873 -1.965 1.00 0.00 C ATOM 0 H LEU A 19 -4.381 6.897 1.356 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.983 7.005 -1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.209 5.348 -1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.088 4.600 0.097 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.880 3.925 -1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.521 4.139 -3.897 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.650 5.728 -3.107 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.056 5.102 -3.593 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.584 2.207 -2.673 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.084 3.096 -2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.036 2.389 -0.990 1.00 0.00 H new ATOM 337 N GLN A 20 -7.273 5.968 -1.150 1.00 0.00 N ATOM 338 CA GLN A 20 -8.676 5.684 -0.871 1.00 0.00 C ATOM 339 C GLN A 20 -8.995 4.216 -1.138 1.00 0.00 C ATOM 340 O GLN A 20 -8.330 3.562 -1.942 1.00 0.00 O ATOM 341 CB GLN A 20 -9.579 6.580 -1.722 1.00 0.00 C ATOM 342 CG GLN A 20 -10.777 7.129 -0.965 1.00 0.00 C ATOM 343 CD GLN A 20 -11.595 8.099 -1.794 1.00 0.00 C ATOM 344 OE1 GLN A 20 -11.319 8.312 -2.975 1.00 0.00 O ATOM 345 NE2 GLN A 20 -12.610 8.694 -1.178 1.00 0.00 N ATOM 0 H GLN A 20 -7.043 6.020 -2.142 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.862 5.892 0.183 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.991 7.413 -2.108 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.932 6.013 -2.583 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.412 6.302 -0.648 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.432 7.630 -0.061 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.803 8.488 -0.198 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.196 9.357 -1.685 1.00 0.00 H new ATOM 354 N LYS A 21 -10.015 3.702 -0.457 1.00 0.00 N ATOM 355 CA LYS A 21 -10.420 2.314 -0.617 1.00 0.00 C ATOM 356 C LYS A 21 -10.786 2.013 -2.068 1.00 0.00 C ATOM 357 O LYS A 21 -11.299 2.875 -2.781 1.00 0.00 O ATOM 358 CB LYS A 21 -11.602 2.007 0.304 1.00 0.00 C ATOM 359 CG LYS A 21 -12.896 2.699 -0.100 1.00 0.00 C ATOM 360 CD LYS A 21 -13.212 3.873 0.814 1.00 0.00 C ATOM 361 CE LYS A 21 -14.237 4.804 0.188 1.00 0.00 C ATOM 362 NZ LYS A 21 -13.917 5.106 -1.235 1.00 0.00 N ATOM 0 H LYS A 21 -10.576 4.230 0.212 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.579 1.677 -0.344 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.767 0.930 0.320 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.345 2.305 1.320 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.816 3.050 -1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.717 1.983 -0.070 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.589 3.502 1.767 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.298 4.427 1.027 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.226 4.349 0.249 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.278 5.733 0.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.238 6.068 -1.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.890 5.039 -1.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.400 4.422 -1.852 1.00 0.00 H new ATOM 376 N GLY A 22 -10.518 0.784 -2.497 1.00 0.00 N ATOM 377 CA GLY A 22 -10.825 0.391 -3.860 1.00 0.00 C ATOM 378 C GLY A 22 -9.667 0.624 -4.814 1.00 0.00 C ATOM 379 O GLY A 22 -9.733 0.236 -5.981 1.00 0.00 O ATOM 0 H GLY A 22 -10.094 0.053 -1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.097 -0.664 -3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.694 0.950 -4.207 1.00 0.00 H new ATOM 383 N ASP A 23 -8.605 1.257 -4.323 1.00 0.00 N ATOM 384 CA ASP A 23 -7.435 1.535 -5.148 1.00 0.00 C ATOM 385 C ASP A 23 -6.375 0.453 -4.972 1.00 0.00 C ATOM 386 O ASP A 23 -6.095 0.020 -3.855 1.00 0.00 O ATOM 387 CB ASP A 23 -6.848 2.903 -4.794 1.00 0.00 C ATOM 388 CG ASP A 23 -7.415 4.016 -5.653 1.00 0.00 C ATOM 389 OD1 ASP A 23 -7.724 3.754 -6.835 1.00 0.00 O ATOM 390 OD2 ASP A 23 -7.551 5.148 -5.144 1.00 0.00 O ATOM 0 H ASP A 23 -8.531 1.586 -3.360 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.751 1.542 -6.191 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.048 3.120 -3.745 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.765 2.872 -4.913 1.00 0.00 H new ATOM 395 N ILE A 24 -5.788 0.021 -6.084 1.00 0.00 N ATOM 396 CA ILE A 24 -4.759 -1.011 -6.053 1.00 0.00 C ATOM 397 C ILE A 24 -3.381 -0.421 -6.335 1.00 0.00 C ATOM 398 O ILE A 24 -3.229 0.438 -7.204 1.00 0.00 O ATOM 399 CB ILE A 24 -5.047 -2.125 -7.078 1.00 0.00 C ATOM 400 CG1 ILE A 24 -5.134 -1.543 -8.491 1.00 0.00 C ATOM 401 CG2 ILE A 24 -6.332 -2.855 -6.717 1.00 0.00 C ATOM 402 CD1 ILE A 24 -4.050 -2.046 -9.419 1.00 0.00 C ATOM 0 H ILE A 24 -6.008 0.370 -7.017 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.771 -1.439 -5.051 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.226 -2.841 -7.054 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.107 -1.787 -8.916 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.075 -0.456 -8.432 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.523 -3.639 -7.450 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.232 -3.300 -5.727 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -7.163 -2.150 -6.715 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.173 -1.592 -10.402 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.073 -1.779 -9.016 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.121 -3.130 -9.508 1.00 0.00 H new ATOM 414 N VAL A 25 -2.380 -0.887 -5.596 1.00 0.00 N ATOM 415 CA VAL A 25 -1.016 -0.406 -5.768 1.00 0.00 C ATOM 416 C VAL A 25 -0.029 -1.566 -5.849 1.00 0.00 C ATOM 417 O VAL A 25 -0.343 -2.689 -5.455 1.00 0.00 O ATOM 418 CB VAL A 25 -0.600 0.526 -4.614 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.434 1.798 -4.628 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.726 -0.189 -3.278 1.00 0.00 C ATOM 0 H VAL A 25 -2.489 -1.597 -4.872 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.994 0.152 -6.704 1.00 0.00 H new ATOM 0 HB VAL A 25 0.445 0.803 -4.754 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.126 2.444 -3.806 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.287 2.319 -5.574 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.488 1.543 -4.514 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.428 0.485 -2.475 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.760 -0.498 -3.127 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.080 -1.067 -3.273 1.00 0.00 H new ATOM 430 N TYR A 26 1.163 -1.287 -6.365 1.00 0.00 N ATOM 431 CA TYR A 26 2.196 -2.308 -6.499 1.00 0.00 C ATOM 432 C TYR A 26 3.124 -2.306 -5.289 1.00 0.00 C ATOM 433 O TYR A 26 3.600 -1.255 -4.859 1.00 0.00 O ATOM 434 CB TYR A 26 3.006 -2.078 -7.775 1.00 0.00 C ATOM 435 CG TYR A 26 2.184 -2.174 -9.040 1.00 0.00 C ATOM 436 CD1 TYR A 26 1.204 -1.231 -9.327 1.00 0.00 C ATOM 437 CD2 TYR A 26 2.387 -3.206 -9.947 1.00 0.00 C ATOM 438 CE1 TYR A 26 0.450 -1.315 -10.482 1.00 0.00 C ATOM 439 CE2 TYR A 26 1.637 -3.296 -11.105 1.00 0.00 C ATOM 440 CZ TYR A 26 0.670 -2.349 -11.367 1.00 0.00 C ATOM 441 OH TYR A 26 -0.079 -2.436 -12.518 1.00 0.00 O ATOM 0 H TYR A 26 1.438 -0.363 -6.697 1.00 0.00 H new ATOM 0 HA TYR A 26 1.705 -3.280 -6.557 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.471 -1.093 -7.728 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.813 -2.809 -7.820 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.029 -0.420 -8.636 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.143 -3.950 -9.744 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.308 -0.574 -10.690 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.808 -4.104 -11.801 1.00 0.00 H new ATOM 0 HH TYR A 26 0.202 -3.221 -13.033 1.00 0.00 H new ATOM 451 N ILE A 27 3.376 -3.491 -4.744 1.00 0.00 N ATOM 452 CA ILE A 27 4.247 -3.629 -3.582 1.00 0.00 C ATOM 453 C ILE A 27 5.715 -3.631 -3.993 1.00 0.00 C ATOM 454 O ILE A 27 6.112 -4.351 -4.909 1.00 0.00 O ATOM 455 CB ILE A 27 3.942 -4.922 -2.796 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.435 -5.206 -2.781 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.480 -4.818 -1.377 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.589 -3.998 -2.439 1.00 0.00 C ATOM 0 H ILE A 27 2.990 -4.370 -5.088 1.00 0.00 H new ATOM 0 HA ILE A 27 4.053 -2.770 -2.939 1.00 0.00 H new ATOM 0 HB ILE A 27 4.439 -5.753 -3.296 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.136 -5.582 -3.759 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.231 -5.997 -2.059 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.257 -5.737 -0.835 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.559 -4.667 -1.407 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.010 -3.975 -0.870 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.535 -4.277 -2.448 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.859 -3.633 -1.448 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.763 -3.212 -3.174 1.00 0.00 H new ATOM 470 N HIS A 28 6.518 -2.824 -3.307 1.00 0.00 N ATOM 471 CA HIS A 28 7.944 -2.737 -3.602 1.00 0.00 C ATOM 472 C HIS A 28 8.771 -3.394 -2.500 1.00 0.00 C ATOM 473 O HIS A 28 9.884 -3.861 -2.745 1.00 0.00 O ATOM 474 CB HIS A 28 8.365 -1.276 -3.777 1.00 0.00 C ATOM 475 CG HIS A 28 9.160 -1.029 -5.022 1.00 0.00 C ATOM 476 ND1 HIS A 28 10.303 -0.258 -5.046 1.00 0.00 N ATOM 477 CD2 HIS A 28 8.971 -1.457 -6.293 1.00 0.00 C ATOM 478 CE1 HIS A 28 10.782 -0.222 -6.277 1.00 0.00 C ATOM 479 NE2 HIS A 28 9.992 -0.942 -7.052 1.00 0.00 N ATOM 0 H HIS A 28 6.207 -2.222 -2.545 1.00 0.00 H new ATOM 0 HA HIS A 28 8.129 -3.272 -4.534 1.00 0.00 H new ATOM 0 HB2 HIS A 28 7.474 -0.649 -3.794 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.954 -0.970 -2.912 1.00 0.00 H new ATOM 0 HD2 HIS A 28 8.167 -2.086 -6.644 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.669 0.306 -6.595 1.00 0.00 H new ATOM 0 HE2 HIS A 28 10.120 -1.091 -8.053 1.00 0.00 H new ATOM 488 N LYS A 29 8.222 -3.436 -1.288 1.00 0.00 N ATOM 489 CA LYS A 29 8.917 -4.046 -0.160 1.00 0.00 C ATOM 490 C LYS A 29 7.924 -4.496 0.902 1.00 0.00 C ATOM 491 O LYS A 29 6.878 -3.877 1.092 1.00 0.00 O ATOM 492 CB LYS A 29 9.930 -3.071 0.447 1.00 0.00 C ATOM 493 CG LYS A 29 9.295 -1.858 1.108 1.00 0.00 C ATOM 494 CD LYS A 29 9.966 -1.524 2.430 1.00 0.00 C ATOM 495 CE LYS A 29 9.153 -0.515 3.226 1.00 0.00 C ATOM 496 NZ LYS A 29 9.305 0.867 2.692 1.00 0.00 N ATOM 0 H LYS A 29 7.302 -3.056 -1.064 1.00 0.00 H new ATOM 0 HA LYS A 29 9.455 -4.919 -0.529 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.533 -3.601 1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.609 -2.733 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.363 -1.001 0.438 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.235 -2.048 1.275 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.093 -2.435 3.016 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.963 -1.124 2.243 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.101 -0.799 3.204 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.468 -0.538 4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.570 1.510 3.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.046 0.878 1.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.405 1.179 2.275 1.00 0.00 H new ATOM 510 N GLU A 30 8.256 -5.581 1.589 1.00 0.00 N ATOM 511 CA GLU A 30 7.388 -6.115 2.629 1.00 0.00 C ATOM 512 C GLU A 30 8.036 -6.028 3.995 1.00 0.00 C ATOM 513 O GLU A 30 8.876 -6.854 4.355 1.00 0.00 O ATOM 514 CB GLU A 30 7.018 -7.565 2.321 1.00 0.00 C ATOM 515 CG GLU A 30 5.941 -7.706 1.258 1.00 0.00 C ATOM 516 CD GLU A 30 5.934 -9.079 0.614 1.00 0.00 C ATOM 517 OE1 GLU A 30 6.812 -9.341 -0.235 1.00 0.00 O ATOM 518 OE2 GLU A 30 5.052 -9.893 0.960 1.00 0.00 O ATOM 0 H GLU A 30 9.118 -6.107 1.445 1.00 0.00 H new ATOM 0 HA GLU A 30 6.483 -5.508 2.645 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.911 -8.097 1.994 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.677 -8.047 3.238 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.966 -7.514 1.706 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.093 -6.949 0.489 1.00 0.00 H new ATOM 525 N VAL A 31 7.614 -5.038 4.768 1.00 0.00 N ATOM 526 CA VAL A 31 8.126 -4.865 6.111 1.00 0.00 C ATOM 527 C VAL A 31 7.235 -5.610 7.085 1.00 0.00 C ATOM 528 O VAL A 31 6.167 -5.135 7.469 1.00 0.00 O ATOM 529 CB VAL A 31 8.206 -3.392 6.544 1.00 0.00 C ATOM 530 CG1 VAL A 31 9.358 -3.187 7.515 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.344 -2.467 5.343 1.00 0.00 C ATOM 0 H VAL A 31 6.920 -4.346 4.485 1.00 0.00 H new ATOM 0 HA VAL A 31 9.141 -5.261 6.115 1.00 0.00 H new ATOM 0 HB VAL A 31 7.274 -3.140 7.050 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.401 -2.139 7.812 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.205 -3.808 8.397 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.295 -3.466 7.032 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.398 -1.433 5.684 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.252 -2.716 4.795 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.481 -2.589 4.689 1.00 0.00 H new ATOM 541 N ASP A 32 7.682 -6.788 7.458 1.00 0.00 N ATOM 542 CA ASP A 32 6.935 -7.641 8.374 1.00 0.00 C ATOM 543 C ASP A 32 6.752 -6.964 9.729 1.00 0.00 C ATOM 544 O ASP A 32 5.892 -7.360 10.515 1.00 0.00 O ATOM 545 CB ASP A 32 7.651 -8.980 8.554 1.00 0.00 C ATOM 546 CG ASP A 32 6.689 -10.117 8.836 1.00 0.00 C ATOM 547 OD1 ASP A 32 5.491 -9.976 8.511 1.00 0.00 O ATOM 548 OD2 ASP A 32 7.133 -11.149 9.382 1.00 0.00 O ATOM 0 H ASP A 32 8.566 -7.186 7.141 1.00 0.00 H new ATOM 0 HA ASP A 32 5.950 -7.816 7.942 1.00 0.00 H new ATOM 0 HB2 ASP A 32 8.223 -9.207 7.654 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.365 -8.900 9.374 1.00 0.00 H new ATOM 553 N LYS A 33 7.546 -5.929 9.993 1.00 0.00 N ATOM 554 CA LYS A 33 7.438 -5.199 11.247 1.00 0.00 C ATOM 555 C LYS A 33 6.046 -4.587 11.375 1.00 0.00 C ATOM 556 O LYS A 33 5.358 -4.789 12.375 1.00 0.00 O ATOM 557 CB LYS A 33 8.508 -4.106 11.325 1.00 0.00 C ATOM 558 CG LYS A 33 9.450 -4.261 12.508 1.00 0.00 C ATOM 559 CD LYS A 33 10.133 -2.947 12.855 1.00 0.00 C ATOM 560 CE LYS A 33 10.142 -2.701 14.355 1.00 0.00 C ATOM 561 NZ LYS A 33 11.299 -3.362 15.020 1.00 0.00 N ATOM 0 H LYS A 33 8.265 -5.581 9.359 1.00 0.00 H new ATOM 0 HA LYS A 33 7.596 -5.894 12.072 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.091 -4.113 10.404 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.019 -3.134 11.385 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.893 -4.622 13.373 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.204 -5.014 12.278 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.157 -2.959 12.481 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.620 -2.126 12.354 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.177 -1.629 14.547 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.214 -3.072 14.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.268 -3.170 16.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.252 -4.388 14.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.186 -2.990 14.624 1.00 0.00 H new ATOM 575 N ASN A 34 5.633 -3.851 10.341 1.00 0.00 N ATOM 576 CA ASN A 34 4.314 -3.216 10.317 1.00 0.00 C ATOM 577 C ASN A 34 4.206 -2.188 9.188 1.00 0.00 C ATOM 578 O ASN A 34 3.538 -1.166 9.339 1.00 0.00 O ATOM 579 CB ASN A 34 4.016 -2.532 11.656 1.00 0.00 C ATOM 580 CG ASN A 34 5.192 -1.724 12.168 1.00 0.00 C ATOM 581 OD1 ASN A 34 6.086 -2.255 12.826 1.00 0.00 O ATOM 582 ND2 ASN A 34 5.195 -0.430 11.869 1.00 0.00 N ATOM 0 H ASN A 34 6.195 -3.680 9.507 1.00 0.00 H new ATOM 0 HA ASN A 34 3.582 -4.004 10.142 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.152 -1.878 11.542 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.749 -3.287 12.395 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.959 0.165 12.188 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.433 -0.032 11.321 1.00 0.00 H new ATOM 589 N TRP A 35 4.863 -2.454 8.059 1.00 0.00 N ATOM 590 CA TRP A 35 4.823 -1.532 6.930 1.00 0.00 C ATOM 591 C TRP A 35 5.187 -2.227 5.616 1.00 0.00 C ATOM 592 O TRP A 35 5.621 -3.378 5.607 1.00 0.00 O ATOM 593 CB TRP A 35 5.774 -0.362 7.184 1.00 0.00 C ATOM 594 CG TRP A 35 5.080 0.964 7.252 1.00 0.00 C ATOM 595 CD1 TRP A 35 3.939 1.327 6.596 1.00 0.00 C ATOM 596 CD2 TRP A 35 5.481 2.105 8.020 1.00 0.00 C ATOM 597 NE1 TRP A 35 3.606 2.622 6.909 1.00 0.00 N ATOM 598 CE2 TRP A 35 4.537 3.122 7.781 1.00 0.00 C ATOM 599 CE3 TRP A 35 6.546 2.365 8.887 1.00 0.00 C ATOM 600 CZ2 TRP A 35 4.627 4.377 8.378 1.00 0.00 C ATOM 601 CZ3 TRP A 35 6.635 3.611 9.478 1.00 0.00 C ATOM 602 CH2 TRP A 35 5.680 4.603 9.222 1.00 0.00 C ATOM 0 H TRP A 35 5.423 -3.292 7.905 1.00 0.00 H new ATOM 0 HA TRP A 35 3.802 -1.162 6.836 1.00 0.00 H new ATOM 0 HB2 TRP A 35 6.307 -0.533 8.119 1.00 0.00 H new ATOM 0 HB3 TRP A 35 6.522 -0.332 6.391 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.380 0.689 5.928 1.00 0.00 H new ATOM 0 HE1 TRP A 35 2.797 3.129 6.551 1.00 0.00 H new ATOM 0 HE3 TRP A 35 7.286 1.606 9.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 3.892 5.144 8.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 7.455 3.823 10.148 1.00 0.00 H new ATOM 0 HH2 TRP A 35 5.777 5.566 9.701 1.00 0.00 H new ATOM 613 N LEU A 36 5.004 -1.506 4.510 1.00 0.00 N ATOM 614 CA LEU A 36 5.308 -2.022 3.180 1.00 0.00 C ATOM 615 C LEU A 36 5.475 -0.861 2.199 1.00 0.00 C ATOM 616 O LEU A 36 5.326 0.301 2.577 1.00 0.00 O ATOM 617 CB LEU A 36 4.185 -2.942 2.706 1.00 0.00 C ATOM 618 CG LEU A 36 2.895 -2.215 2.330 1.00 0.00 C ATOM 619 CD1 LEU A 36 2.688 -2.231 0.826 1.00 0.00 C ATOM 620 CD2 LEU A 36 1.700 -2.825 3.049 1.00 0.00 C ATOM 0 H LEU A 36 4.642 -0.552 4.513 1.00 0.00 H new ATOM 0 HA LEU A 36 6.237 -2.590 3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.535 -3.508 1.842 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.966 -3.664 3.493 1.00 0.00 H new ATOM 0 HG LEU A 36 2.985 -1.177 2.649 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.764 -1.708 0.580 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.527 -1.734 0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.625 -3.262 0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.793 -2.291 2.765 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.605 -3.875 2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.845 -2.747 4.126 1.00 0.00 H new ATOM 632 N GLU A 37 5.774 -1.171 0.942 1.00 0.00 N ATOM 633 CA GLU A 37 5.945 -0.132 -0.071 1.00 0.00 C ATOM 634 C GLU A 37 4.721 -0.038 -0.976 1.00 0.00 C ATOM 635 O GLU A 37 4.194 -1.051 -1.434 1.00 0.00 O ATOM 636 CB GLU A 37 7.194 -0.400 -0.912 1.00 0.00 C ATOM 637 CG GLU A 37 8.203 0.737 -0.880 1.00 0.00 C ATOM 638 CD GLU A 37 7.808 1.891 -1.780 1.00 0.00 C ATOM 639 OE1 GLU A 37 7.287 1.630 -2.885 1.00 0.00 O ATOM 640 OE2 GLU A 37 8.019 3.055 -1.380 1.00 0.00 O ATOM 0 H GLU A 37 5.902 -2.124 0.601 1.00 0.00 H new ATOM 0 HA GLU A 37 6.064 0.819 0.448 1.00 0.00 H new ATOM 0 HB2 GLU A 37 7.674 -1.311 -0.555 1.00 0.00 H new ATOM 0 HB3 GLU A 37 6.895 -0.581 -1.944 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.306 1.098 0.143 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.179 0.360 -1.185 1.00 0.00 H new ATOM 647 N GLY A 38 4.280 1.189 -1.233 1.00 0.00 N ATOM 648 CA GLY A 38 3.126 1.402 -2.086 1.00 0.00 C ATOM 649 C GLY A 38 3.282 2.621 -2.974 1.00 0.00 C ATOM 650 O GLY A 38 3.227 3.755 -2.497 1.00 0.00 O ATOM 0 H GLY A 38 4.702 2.041 -0.865 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.969 0.520 -2.708 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.236 1.518 -1.467 1.00 0.00 H new ATOM 654 N GLU A 39 3.478 2.389 -4.267 1.00 0.00 N ATOM 655 CA GLU A 39 3.643 3.478 -5.224 1.00 0.00 C ATOM 656 C GLU A 39 2.547 3.439 -6.284 1.00 0.00 C ATOM 657 O GLU A 39 2.047 2.369 -6.633 1.00 0.00 O ATOM 658 CB GLU A 39 5.021 3.402 -5.891 1.00 0.00 C ATOM 659 CG GLU A 39 5.502 1.984 -6.148 1.00 0.00 C ATOM 660 CD GLU A 39 6.908 1.939 -6.712 1.00 0.00 C ATOM 661 OE1 GLU A 39 7.863 2.185 -5.945 1.00 0.00 O ATOM 662 OE2 GLU A 39 7.056 1.657 -7.920 1.00 0.00 O ATOM 0 H GLU A 39 3.527 1.456 -4.677 1.00 0.00 H new ATOM 0 HA GLU A 39 3.566 4.420 -4.680 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.986 3.941 -6.838 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.748 3.913 -5.260 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.470 1.419 -5.216 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.820 1.493 -6.842 1.00 0.00 H new ATOM 669 N HIS A 40 2.169 4.611 -6.786 1.00 0.00 N ATOM 670 CA HIS A 40 1.124 4.705 -7.799 1.00 0.00 C ATOM 671 C HIS A 40 1.462 5.759 -8.849 1.00 0.00 C ATOM 672 O HIS A 40 1.781 6.901 -8.519 1.00 0.00 O ATOM 673 CB HIS A 40 -0.217 5.038 -7.142 1.00 0.00 C ATOM 674 CG HIS A 40 -1.404 4.580 -7.932 1.00 0.00 C ATOM 675 ND1 HIS A 40 -2.598 4.210 -7.349 1.00 0.00 N ATOM 676 CD2 HIS A 40 -1.579 4.433 -9.267 1.00 0.00 C ATOM 677 CE1 HIS A 40 -3.455 3.855 -8.290 1.00 0.00 C ATOM 678 NE2 HIS A 40 -2.861 3.982 -9.463 1.00 0.00 N ATOM 0 H HIS A 40 2.570 5.507 -6.508 1.00 0.00 H new ATOM 0 HA HIS A 40 1.053 3.738 -8.298 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -0.251 4.580 -6.153 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.283 6.116 -6.996 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.846 4.633 -10.035 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.468 3.518 -8.128 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.286 3.778 -10.368 1.00 0.00 H new ATOM 687 N HIS A 41 1.378 5.368 -10.117 1.00 0.00 N ATOM 688 CA HIS A 41 1.662 6.274 -11.225 1.00 0.00 C ATOM 689 C HIS A 41 3.057 6.882 -11.109 1.00 0.00 C ATOM 690 O HIS A 41 3.261 8.054 -11.427 1.00 0.00 O ATOM 691 CB HIS A 41 0.613 7.386 -11.280 1.00 0.00 C ATOM 692 CG HIS A 41 -0.676 6.959 -11.911 1.00 0.00 C ATOM 693 ND1 HIS A 41 -0.745 6.031 -12.929 1.00 0.00 N ATOM 694 CD2 HIS A 41 -1.952 7.338 -11.663 1.00 0.00 C ATOM 695 CE1 HIS A 41 -2.007 5.857 -13.279 1.00 0.00 C ATOM 696 NE2 HIS A 41 -2.759 6.639 -12.525 1.00 0.00 N ATOM 0 H HIS A 41 1.114 4.425 -10.404 1.00 0.00 H new ATOM 0 HA HIS A 41 1.623 5.693 -12.146 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.414 7.738 -10.268 1.00 0.00 H new ATOM 0 HB3 HIS A 41 1.019 8.231 -11.837 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -2.275 8.057 -10.924 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -2.363 5.190 -14.050 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.775 6.711 -12.575 1.00 0.00 H new ATOM 705 N GLY A 42 4.017 6.080 -10.659 1.00 0.00 N ATOM 706 CA GLY A 42 5.379 6.564 -10.522 1.00 0.00 C ATOM 707 C GLY A 42 5.636 7.252 -9.193 1.00 0.00 C ATOM 708 O GLY A 42 6.785 7.528 -8.847 1.00 0.00 O ATOM 0 H GLY A 42 3.877 5.107 -10.388 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.068 5.727 -10.630 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.594 7.260 -11.332 1.00 0.00 H new ATOM 712 N ARG A 43 4.573 7.527 -8.443 1.00 0.00 N ATOM 713 CA ARG A 43 4.709 8.181 -7.147 1.00 0.00 C ATOM 714 C ARG A 43 5.099 7.164 -6.083 1.00 0.00 C ATOM 715 O ARG A 43 4.616 6.034 -6.091 1.00 0.00 O ATOM 716 CB ARG A 43 3.401 8.871 -6.754 1.00 0.00 C ATOM 717 CG ARG A 43 3.593 10.040 -5.801 1.00 0.00 C ATOM 718 CD ARG A 43 3.620 9.580 -4.351 1.00 0.00 C ATOM 719 NE ARG A 43 3.505 10.699 -3.419 1.00 0.00 N ATOM 720 CZ ARG A 43 2.353 11.288 -3.106 1.00 0.00 C ATOM 721 NH1 ARG A 43 1.216 10.869 -3.647 1.00 0.00 N ATOM 722 NH2 ARG A 43 2.338 12.300 -2.248 1.00 0.00 N ATOM 0 H ARG A 43 3.613 7.308 -8.709 1.00 0.00 H new ATOM 0 HA ARG A 43 5.493 8.935 -7.223 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.902 9.226 -7.656 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.739 8.140 -6.290 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.524 10.554 -6.038 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.787 10.760 -5.940 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.804 8.879 -4.178 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.548 9.042 -4.159 1.00 0.00 H new ATOM 0 HE ARG A 43 4.358 11.050 -2.982 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.221 10.091 -4.307 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.337 11.325 -3.403 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.209 12.626 -1.829 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.456 12.752 -2.008 1.00 0.00 H new ATOM 736 N LEU A 44 5.981 7.565 -5.176 1.00 0.00 N ATOM 737 CA LEU A 44 6.437 6.672 -4.118 1.00 0.00 C ATOM 738 C LEU A 44 5.666 6.908 -2.823 1.00 0.00 C ATOM 739 O LEU A 44 5.559 8.037 -2.346 1.00 0.00 O ATOM 740 CB LEU A 44 7.934 6.861 -3.872 1.00 0.00 C ATOM 741 CG LEU A 44 8.560 5.846 -2.913 1.00 0.00 C ATOM 742 CD1 LEU A 44 9.355 4.802 -3.682 1.00 0.00 C ATOM 743 CD2 LEU A 44 9.446 6.547 -1.894 1.00 0.00 C ATOM 0 H LEU A 44 6.393 8.498 -5.151 1.00 0.00 H new ATOM 0 HA LEU A 44 6.252 5.649 -4.444 1.00 0.00 H new ATOM 0 HB2 LEU A 44 8.455 6.806 -4.828 1.00 0.00 H new ATOM 0 HB3 LEU A 44 8.099 7.863 -3.477 1.00 0.00 H new ATOM 0 HG LEU A 44 7.756 5.340 -2.379 1.00 0.00 H new ATOM 0 HD11 LEU A 44 9.792 4.090 -2.982 1.00 0.00 H new ATOM 0 HD12 LEU A 44 8.694 4.276 -4.370 1.00 0.00 H new ATOM 0 HD13 LEU A 44 10.150 5.292 -4.245 1.00 0.00 H new ATOM 0 HD21 LEU A 44 9.882 5.808 -1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 44 10.243 7.081 -2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 44 8.849 7.254 -1.318 1.00 0.00 H new ATOM 755 N GLY A 45 5.136 5.826 -2.261 1.00 0.00 N ATOM 756 CA GLY A 45 4.384 5.919 -1.025 1.00 0.00 C ATOM 757 C GLY A 45 4.457 4.639 -0.215 1.00 0.00 C ATOM 758 O GLY A 45 4.951 3.621 -0.698 1.00 0.00 O ATOM 0 H GLY A 45 5.215 4.883 -2.642 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.768 6.747 -0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.342 6.145 -1.251 1.00 0.00 H new ATOM 762 N ILE A 46 3.971 4.690 1.020 1.00 0.00 N ATOM 763 CA ILE A 46 3.990 3.525 1.895 1.00 0.00 C ATOM 764 C ILE A 46 2.689 3.414 2.685 1.00 0.00 C ATOM 765 O ILE A 46 2.065 4.421 3.021 1.00 0.00 O ATOM 766 CB ILE A 46 5.195 3.587 2.861 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.489 3.301 2.098 1.00 0.00 C ATOM 768 CG2 ILE A 46 5.038 2.613 4.024 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.719 3.878 2.760 1.00 0.00 C ATOM 0 H ILE A 46 3.560 5.525 1.437 1.00 0.00 H new ATOM 0 HA ILE A 46 4.089 2.639 1.268 1.00 0.00 H new ATOM 0 HB ILE A 46 5.237 4.592 3.281 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.612 2.223 1.998 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.404 3.707 1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.905 2.687 4.680 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.136 2.859 4.585 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.960 1.596 3.639 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.600 3.637 2.165 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.617 4.961 2.836 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.828 3.453 3.758 1.00 0.00 H new ATOM 781 N PHE A 47 2.288 2.181 2.975 1.00 0.00 N ATOM 782 CA PHE A 47 1.062 1.931 3.725 1.00 0.00 C ATOM 783 C PHE A 47 1.242 0.753 4.680 1.00 0.00 C ATOM 784 O PHE A 47 1.988 -0.183 4.389 1.00 0.00 O ATOM 785 CB PHE A 47 -0.100 1.652 2.769 1.00 0.00 C ATOM 786 CG PHE A 47 -0.172 2.609 1.612 1.00 0.00 C ATOM 787 CD1 PHE A 47 0.733 2.522 0.567 1.00 0.00 C ATOM 788 CD2 PHE A 47 -1.147 3.593 1.570 1.00 0.00 C ATOM 789 CE1 PHE A 47 0.667 3.399 -0.500 1.00 0.00 C ATOM 790 CE2 PHE A 47 -1.217 4.473 0.506 1.00 0.00 C ATOM 791 CZ PHE A 47 -0.309 4.376 -0.530 1.00 0.00 C ATOM 0 H PHE A 47 2.794 1.339 2.702 1.00 0.00 H new ATOM 0 HA PHE A 47 0.835 2.822 4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.007 0.636 2.384 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -1.036 1.697 3.326 1.00 0.00 H new ATOM 0 HD1 PHE A 47 1.499 1.761 0.586 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.860 3.673 2.377 1.00 0.00 H new ATOM 0 HE1 PHE A 47 1.378 3.320 -1.309 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.981 5.236 0.485 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.362 5.063 -1.362 1.00 0.00 H new ATOM 801 N PRO A 48 0.559 0.782 5.838 1.00 0.00 N ATOM 802 CA PRO A 48 0.650 -0.291 6.835 1.00 0.00 C ATOM 803 C PRO A 48 0.206 -1.637 6.274 1.00 0.00 C ATOM 804 O PRO A 48 -0.611 -1.700 5.356 1.00 0.00 O ATOM 805 CB PRO A 48 -0.301 0.160 7.949 1.00 0.00 C ATOM 806 CG PRO A 48 -0.469 1.626 7.748 1.00 0.00 C ATOM 807 CD PRO A 48 -0.351 1.856 6.269 1.00 0.00 C ATOM 0 HA PRO A 48 1.676 -0.441 7.173 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.258 -0.359 7.884 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.114 -0.058 8.933 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -1.437 1.963 8.119 1.00 0.00 H new ATOM 0 HG3 PRO A 48 0.293 2.184 8.292 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.319 1.789 5.772 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.055 2.843 6.045 1.00 0.00 H new ATOM 815 N ALA A 49 0.746 -2.713 6.836 1.00 0.00 N ATOM 816 CA ALA A 49 0.402 -4.059 6.394 1.00 0.00 C ATOM 817 C ALA A 49 -1.052 -4.387 6.718 1.00 0.00 C ATOM 818 O ALA A 49 -1.685 -5.190 6.033 1.00 0.00 O ATOM 819 CB ALA A 49 1.331 -5.077 7.036 1.00 0.00 C ATOM 0 H ALA A 49 1.423 -2.679 7.598 1.00 0.00 H new ATOM 0 HA ALA A 49 0.525 -4.104 5.312 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.063 -6.078 6.698 1.00 0.00 H new ATOM 0 HB2 ALA A 49 2.361 -4.861 6.751 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.236 -5.023 8.121 1.00 0.00 H new ATOM 825 N ASN A 50 -1.575 -3.762 7.768 1.00 0.00 N ATOM 826 CA ASN A 50 -2.955 -3.989 8.185 1.00 0.00 C ATOM 827 C ASN A 50 -3.896 -2.941 7.588 1.00 0.00 C ATOM 828 O ASN A 50 -5.062 -2.855 7.973 1.00 0.00 O ATOM 829 CB ASN A 50 -3.052 -3.969 9.713 1.00 0.00 C ATOM 830 CG ASN A 50 -3.504 -5.300 10.282 1.00 0.00 C ATOM 831 OD1 ASN A 50 -2.951 -6.349 9.952 1.00 0.00 O ATOM 832 ND2 ASN A 50 -4.515 -5.263 11.142 1.00 0.00 N ATOM 0 H ASN A 50 -1.064 -3.094 8.346 1.00 0.00 H new ATOM 0 HA ASN A 50 -3.261 -4.968 7.816 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.080 -3.709 10.132 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.750 -3.190 10.020 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.863 -6.127 11.558 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -4.944 -4.370 11.387 1.00 0.00 H new ATOM 839 N TYR A 51 -3.386 -2.145 6.651 1.00 0.00 N ATOM 840 CA TYR A 51 -4.190 -1.108 6.012 1.00 0.00 C ATOM 841 C TYR A 51 -4.523 -1.473 4.566 1.00 0.00 C ATOM 842 O TYR A 51 -5.029 -0.643 3.811 1.00 0.00 O ATOM 843 CB TYR A 51 -3.451 0.232 6.051 1.00 0.00 C ATOM 844 CG TYR A 51 -3.614 0.980 7.355 1.00 0.00 C ATOM 845 CD1 TYR A 51 -3.537 0.317 8.574 1.00 0.00 C ATOM 846 CD2 TYR A 51 -3.844 2.350 7.368 1.00 0.00 C ATOM 847 CE1 TYR A 51 -3.687 0.997 9.767 1.00 0.00 C ATOM 848 CE2 TYR A 51 -3.994 3.037 8.557 1.00 0.00 C ATOM 849 CZ TYR A 51 -3.915 2.357 9.753 1.00 0.00 C ATOM 850 OH TYR A 51 -4.064 3.039 10.939 1.00 0.00 O ATOM 0 H TYR A 51 -2.423 -2.198 6.319 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.125 -1.023 6.566 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.390 0.057 5.873 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -3.811 0.859 5.235 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.357 -0.748 8.589 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.907 2.887 6.433 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -3.626 0.466 10.706 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.172 4.102 8.549 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.217 3.989 10.753 1.00 0.00 H new ATOM 860 N VAL A 52 -4.240 -2.716 4.184 1.00 0.00 N ATOM 861 CA VAL A 52 -4.516 -3.177 2.827 1.00 0.00 C ATOM 862 C VAL A 52 -4.729 -4.686 2.796 1.00 0.00 C ATOM 863 O VAL A 52 -4.374 -5.393 3.739 1.00 0.00 O ATOM 864 CB VAL A 52 -3.375 -2.819 1.845 1.00 0.00 C ATOM 865 CG1 VAL A 52 -3.945 -2.372 0.508 1.00 0.00 C ATOM 866 CG2 VAL A 52 -2.464 -1.746 2.425 1.00 0.00 C ATOM 0 H VAL A 52 -3.821 -3.419 4.793 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.425 -2.666 2.510 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.775 -3.715 1.686 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.129 -2.124 -0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.542 -3.177 0.079 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.574 -1.494 0.656 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.672 -1.516 1.712 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.044 -0.845 2.626 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.022 -2.107 3.354 1.00 0.00 H new ATOM 876 N GLU A 53 -5.303 -5.173 1.702 1.00 0.00 N ATOM 877 CA GLU A 53 -5.555 -6.599 1.542 1.00 0.00 C ATOM 878 C GLU A 53 -4.598 -7.198 0.518 1.00 0.00 C ATOM 879 O GLU A 53 -4.570 -6.779 -0.639 1.00 0.00 O ATOM 880 CB GLU A 53 -7.003 -6.839 1.109 1.00 0.00 C ATOM 881 CG GLU A 53 -8.024 -6.469 2.173 1.00 0.00 C ATOM 882 CD GLU A 53 -8.214 -7.564 3.204 1.00 0.00 C ATOM 883 OE1 GLU A 53 -7.228 -7.914 3.887 1.00 0.00 O ATOM 884 OE2 GLU A 53 -9.348 -8.072 3.329 1.00 0.00 O ATOM 0 H GLU A 53 -5.603 -4.601 0.913 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.390 -7.087 2.503 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.205 -6.261 0.207 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.126 -7.890 0.848 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.706 -5.555 2.674 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.980 -6.255 1.695 1.00 0.00 H new ATOM 891 N VAL A 54 -3.813 -8.178 0.950 1.00 0.00 N ATOM 892 CA VAL A 54 -2.853 -8.829 0.069 1.00 0.00 C ATOM 893 C VAL A 54 -3.553 -9.772 -0.905 1.00 0.00 C ATOM 894 O VAL A 54 -4.141 -10.775 -0.500 1.00 0.00 O ATOM 895 CB VAL A 54 -1.799 -9.619 0.872 1.00 0.00 C ATOM 896 CG1 VAL A 54 -2.459 -10.722 1.686 1.00 0.00 C ATOM 897 CG2 VAL A 54 -0.737 -10.191 -0.055 1.00 0.00 C ATOM 0 H VAL A 54 -3.823 -8.538 1.904 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.352 -8.041 -0.493 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.311 -8.933 1.565 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.698 -11.267 2.245 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.175 -10.283 2.381 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.978 -11.408 1.016 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.003 -10.745 0.530 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.206 -10.861 -0.776 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.240 -9.378 -0.585 1.00 0.00 H new ATOM 907 N LEU A 55 -3.487 -9.443 -2.192 1.00 0.00 N ATOM 908 CA LEU A 55 -4.115 -10.261 -3.223 1.00 0.00 C ATOM 909 C LEU A 55 -3.682 -9.811 -4.616 1.00 0.00 C ATOM 910 O LEU A 55 -4.453 -9.187 -5.345 1.00 0.00 O ATOM 911 CB LEU A 55 -5.639 -10.189 -3.101 1.00 0.00 C ATOM 912 CG LEU A 55 -6.214 -8.772 -3.000 1.00 0.00 C ATOM 913 CD1 LEU A 55 -7.286 -8.551 -4.057 1.00 0.00 C ATOM 914 CD2 LEU A 55 -6.778 -8.522 -1.608 1.00 0.00 C ATOM 0 H LEU A 55 -3.005 -8.616 -2.545 1.00 0.00 H new ATOM 0 HA LEU A 55 -3.793 -11.293 -3.079 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.082 -10.684 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.945 -10.753 -2.220 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.406 -8.062 -3.177 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.681 -7.539 -3.968 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.853 -8.686 -5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -8.093 -9.270 -3.913 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.182 -7.511 -1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.571 -9.241 -1.402 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.985 -8.635 -0.869 1.00 0.00 H new ATOM 926 N PRO A 56 -2.435 -10.125 -5.007 1.00 0.00 N ATOM 927 CA PRO A 56 -1.902 -9.751 -6.322 1.00 0.00 C ATOM 928 C PRO A 56 -2.800 -10.217 -7.462 1.00 0.00 C ATOM 929 O PRO A 56 -3.114 -11.402 -7.573 1.00 0.00 O ATOM 930 CB PRO A 56 -0.550 -10.467 -6.379 1.00 0.00 C ATOM 931 CG PRO A 56 -0.163 -10.663 -4.954 1.00 0.00 C ATOM 932 CD PRO A 56 -1.448 -10.868 -4.202 1.00 0.00 C ATOM 0 HA PRO A 56 -1.829 -8.670 -6.439 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.629 -11.420 -6.902 1.00 0.00 H new ATOM 0 HB3 PRO A 56 0.191 -9.871 -6.912 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.496 -11.524 -4.843 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.378 -9.797 -4.574 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -1.705 -11.925 -4.125 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -1.385 -10.481 -3.185 1.00 0.00 H new ATOM 940 N LEU A 57 -3.211 -9.278 -8.308 1.00 0.00 N ATOM 941 CA LEU A 57 -4.074 -9.595 -9.440 1.00 0.00 C ATOM 942 C LEU A 57 -3.248 -9.857 -10.696 1.00 0.00 C ATOM 943 O LEU A 57 -3.541 -9.325 -11.768 1.00 0.00 O ATOM 944 CB LEU A 57 -5.061 -8.452 -9.690 1.00 0.00 C ATOM 945 CG LEU A 57 -5.995 -8.136 -8.521 1.00 0.00 C ATOM 946 CD1 LEU A 57 -5.404 -7.041 -7.646 1.00 0.00 C ATOM 947 CD2 LEU A 57 -7.370 -7.729 -9.031 1.00 0.00 C ATOM 0 H LEU A 57 -2.961 -8.292 -8.231 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.632 -10.500 -9.200 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.497 -7.553 -9.938 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.666 -8.699 -10.562 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.105 -9.036 -7.916 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -6.083 -6.830 -6.820 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.443 -7.370 -7.251 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.263 -6.138 -8.239 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -8.021 -7.508 -8.185 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.278 -6.843 -9.659 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.798 -8.544 -9.615 1.00 0.00 H new ATOM 959 N GLU A 58 -2.215 -10.681 -10.557 1.00 0.00 N ATOM 960 CA GLU A 58 -1.346 -11.015 -11.680 1.00 0.00 C ATOM 961 C GLU A 58 -0.854 -12.454 -11.578 1.00 0.00 C ATOM 962 O GLU A 58 0.033 -12.763 -10.782 1.00 0.00 O ATOM 963 CB GLU A 58 -0.154 -10.058 -11.730 1.00 0.00 C ATOM 964 CG GLU A 58 -0.498 -8.687 -12.292 1.00 0.00 C ATOM 965 CD GLU A 58 -0.330 -7.578 -11.272 1.00 0.00 C ATOM 966 OE1 GLU A 58 0.636 -7.638 -10.483 1.00 0.00 O ATOM 967 OE2 GLU A 58 -1.164 -6.649 -11.263 1.00 0.00 O ATOM 0 H GLU A 58 -1.959 -11.130 -9.678 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.924 -10.913 -12.598 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.248 -9.939 -10.724 1.00 0.00 H new ATOM 0 HB3 GLU A 58 0.634 -10.503 -12.337 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.137 -8.482 -13.154 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -1.528 -8.693 -12.650 1.00 0.00 H new TER 974 GLU A 58