USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 428 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 52 THR OG1 : rot -21:sc= 0.191! USER MOD Set 2.1: A 17 THR OG1 : rot -28:sc= -1.38! USER MOD Set 2.2: A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -111:sc= 1.37 (180deg=-0.473) USER MOD Single : A 2 THR OG1 : rot 111:sc= 0.78 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -123:sc= -1.05 (180deg=-1.09) USER MOD Single : A 9 ASN : amide:sc= -0.111 X(o=-0.11,f=-0.57) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -120:sc= -0.0268 (180deg=-0.359) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.013 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0371 USER MOD Single : A 26 THR OG1 : rot -170:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -2.66 K(o=-2.7,f=-2.1) USER MOD Single : A 36 ASN : amide:sc= -1.16 K(o=-1.2,f=-2.7!) USER MOD Single : A 38 ASN : amide:sc= -0.0144 X(o=-0.014,f=-0.014) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.04 USER MOD Single : A 46 TYR OH : rot 180:sc= -2.91 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -18:sc= -0.189 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.475 -0.619 1.478 1.00 0.00 N ATOM 2 CA MET A 1 16.059 -0.970 1.801 1.00 0.00 C ATOM 3 C MET A 1 15.125 0.185 1.422 1.00 0.00 C ATOM 4 O MET A 1 15.569 1.260 1.064 1.00 0.00 O ATOM 5 CB MET A 1 16.036 -1.213 3.316 1.00 0.00 C ATOM 6 CG MET A 1 16.532 0.035 4.061 1.00 0.00 C ATOM 7 SD MET A 1 18.309 -0.110 4.378 1.00 0.00 S ATOM 8 CE MET A 1 18.554 1.551 5.054 1.00 0.00 C ATOM 0 H1 MET A 1 17.807 -1.207 0.687 1.00 0.00 H new ATOM 0 H2 MET A 1 17.532 0.384 1.211 1.00 0.00 H new ATOM 0 H3 MET A 1 18.074 -0.789 2.311 1.00 0.00 H new ATOM 0 HA MET A 1 15.718 -1.845 1.248 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.024 -1.459 3.637 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.665 -2.068 3.564 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.330 0.928 3.469 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.993 0.147 5.002 1.00 0.00 H new ATOM 0 HE1 MET A 1 19.602 1.683 5.323 1.00 0.00 H new ATOM 0 HE2 MET A 1 18.275 2.293 4.306 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.933 1.678 5.941 1.00 0.00 H new ATOM 20 N THR A 2 13.836 -0.033 1.498 1.00 0.00 N ATOM 21 CA THR A 2 12.865 1.046 1.144 1.00 0.00 C ATOM 22 C THR A 2 11.563 0.864 1.928 1.00 0.00 C ATOM 23 O THR A 2 10.834 -0.088 1.724 1.00 0.00 O ATOM 24 CB THR A 2 12.615 0.880 -0.354 1.00 0.00 C ATOM 25 OG1 THR A 2 13.857 0.907 -1.045 1.00 0.00 O ATOM 26 CG2 THR A 2 11.726 2.020 -0.854 1.00 0.00 C ATOM 0 H THR A 2 13.414 -0.914 1.791 1.00 0.00 H new ATOM 0 HA THR A 2 13.246 2.038 1.386 1.00 0.00 H new ATOM 0 HB THR A 2 12.117 -0.072 -0.537 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.049 0.017 -1.408 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.548 1.901 -1.923 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.774 1.999 -0.323 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.221 2.974 -0.673 1.00 0.00 H new ATOM 34 N THR A 3 11.275 1.769 2.828 1.00 0.00 N ATOM 35 CA THR A 3 10.034 1.661 3.638 1.00 0.00 C ATOM 36 C THR A 3 8.846 2.277 2.893 1.00 0.00 C ATOM 37 O THR A 3 8.624 3.472 2.949 1.00 0.00 O ATOM 38 CB THR A 3 10.326 2.445 4.918 1.00 0.00 C ATOM 39 OG1 THR A 3 11.584 2.041 5.441 1.00 0.00 O ATOM 40 CG2 THR A 3 9.231 2.170 5.949 1.00 0.00 C ATOM 0 H THR A 3 11.854 2.583 3.035 1.00 0.00 H new ATOM 0 HA THR A 3 9.771 0.623 3.842 1.00 0.00 H new ATOM 0 HB THR A 3 10.350 3.511 4.694 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.774 2.543 6.261 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.441 2.730 6.861 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.266 2.480 5.547 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.204 1.104 6.176 1.00 0.00 H new ATOM 48 N PHE A 4 8.077 1.469 2.206 1.00 0.00 N ATOM 49 CA PHE A 4 6.894 2.005 1.466 1.00 0.00 C ATOM 50 C PHE A 4 5.724 2.204 2.436 1.00 0.00 C ATOM 51 O PHE A 4 5.743 1.710 3.548 1.00 0.00 O ATOM 52 CB PHE A 4 6.552 0.936 0.426 1.00 0.00 C ATOM 53 CG PHE A 4 7.628 0.882 -0.629 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.570 1.738 -1.735 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.681 -0.032 -0.506 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.566 1.680 -2.717 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.675 -0.091 -1.488 1.00 0.00 C ATOM 58 CZ PHE A 4 9.617 0.766 -2.594 1.00 0.00 C ATOM 0 H PHE A 4 8.218 0.462 2.126 1.00 0.00 H new ATOM 0 HA PHE A 4 7.097 2.969 1.000 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.456 -0.036 0.909 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.590 1.159 -0.035 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.757 2.443 -1.831 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.726 -0.692 0.348 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.523 2.341 -3.570 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.487 -0.797 -1.393 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.385 0.721 -3.352 1.00 0.00 H new ATOM 68 N LYS A 5 4.711 2.927 2.027 1.00 0.00 N ATOM 69 CA LYS A 5 3.542 3.162 2.930 1.00 0.00 C ATOM 70 C LYS A 5 2.229 3.080 2.142 1.00 0.00 C ATOM 71 O LYS A 5 1.992 3.852 1.233 1.00 0.00 O ATOM 72 CB LYS A 5 3.753 4.572 3.482 1.00 0.00 C ATOM 73 CG LYS A 5 2.787 4.818 4.643 1.00 0.00 C ATOM 74 CD LYS A 5 3.453 5.731 5.674 1.00 0.00 C ATOM 75 CE LYS A 5 3.447 7.172 5.159 1.00 0.00 C ATOM 76 NZ LYS A 5 2.144 7.734 5.610 1.00 0.00 N ATOM 0 H LYS A 5 4.643 3.364 1.108 1.00 0.00 H new ATOM 0 HA LYS A 5 3.476 2.417 3.722 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.782 4.691 3.821 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.589 5.309 2.696 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.868 5.276 4.275 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.509 3.871 5.106 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.923 5.671 6.625 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.476 5.404 5.858 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.284 7.740 5.565 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.537 7.204 4.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.611 8.080 4.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.595 6.994 6.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.315 8.521 6.268 1.00 0.00 H new ATOM 90 N LEU A 6 1.373 2.151 2.490 1.00 0.00 N ATOM 91 CA LEU A 6 0.072 2.013 1.767 1.00 0.00 C ATOM 92 C LEU A 6 -1.036 2.757 2.522 1.00 0.00 C ATOM 93 O LEU A 6 -1.281 2.500 3.686 1.00 0.00 O ATOM 94 CB LEU A 6 -0.214 0.502 1.741 1.00 0.00 C ATOM 95 CG LEU A 6 -1.592 0.232 1.116 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.557 0.569 -0.375 1.00 0.00 C ATOM 97 CD2 LEU A 6 -1.957 -1.245 1.299 1.00 0.00 C ATOM 0 H LEU A 6 1.520 1.481 3.245 1.00 0.00 H new ATOM 0 HA LEU A 6 0.112 2.437 0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.559 -0.012 1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.181 0.101 2.754 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.339 0.855 1.608 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.536 0.376 -0.815 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.302 1.621 -0.504 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.809 -0.050 -0.870 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.934 -1.436 0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.208 -1.868 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.988 -1.483 2.362 1.00 0.00 H new ATOM 109 N ILE A 7 -1.725 3.652 1.857 1.00 0.00 N ATOM 110 CA ILE A 7 -2.837 4.383 2.529 1.00 0.00 C ATOM 111 C ILE A 7 -4.019 3.414 2.689 1.00 0.00 C ATOM 112 O ILE A 7 -4.015 2.338 2.118 1.00 0.00 O ATOM 113 CB ILE A 7 -3.154 5.586 1.602 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.690 6.745 2.444 1.00 0.00 C ATOM 115 CG2 ILE A 7 -4.190 5.228 0.524 1.00 0.00 C ATOM 116 CD1 ILE A 7 -2.538 7.400 3.208 1.00 0.00 C ATOM 0 H ILE A 7 -1.564 3.905 0.882 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.596 4.748 3.527 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.230 5.868 1.098 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.178 7.479 1.802 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.443 6.382 3.143 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.381 6.100 -0.101 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.807 4.416 -0.094 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.118 4.914 1.001 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.922 8.226 3.807 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.070 6.664 3.862 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.800 7.778 2.500 1.00 0.00 H new ATOM 128 N ILE A 8 -5.017 3.771 3.453 1.00 0.00 N ATOM 129 CA ILE A 8 -6.175 2.846 3.630 1.00 0.00 C ATOM 130 C ILE A 8 -7.491 3.579 3.360 1.00 0.00 C ATOM 131 O ILE A 8 -8.245 3.871 4.268 1.00 0.00 O ATOM 132 CB ILE A 8 -6.092 2.377 5.088 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.742 1.692 5.330 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.216 1.380 5.374 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.588 1.368 6.817 1.00 0.00 C ATOM 0 H ILE A 8 -5.081 4.655 3.958 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.143 2.006 2.936 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.192 3.240 5.747 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.676 0.778 4.740 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.930 2.342 5.003 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.154 1.049 6.411 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.180 1.860 5.203 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.117 0.520 4.712 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.627 0.881 6.986 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.634 2.290 7.397 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.392 0.702 7.129 1.00 0.00 H new ATOM 147 N ASN A 9 -7.777 3.867 2.115 1.00 0.00 N ATOM 148 CA ASN A 9 -9.055 4.567 1.785 1.00 0.00 C ATOM 149 C ASN A 9 -10.101 3.532 1.370 1.00 0.00 C ATOM 150 O ASN A 9 -10.781 3.678 0.372 1.00 0.00 O ATOM 151 CB ASN A 9 -8.715 5.510 0.626 1.00 0.00 C ATOM 152 CG ASN A 9 -8.729 6.959 1.120 1.00 0.00 C ATOM 153 OD1 ASN A 9 -9.618 7.357 1.846 1.00 0.00 O ATOM 154 ND2 ASN A 9 -7.773 7.770 0.756 1.00 0.00 N ATOM 0 H ASN A 9 -7.183 3.648 1.315 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.466 5.121 2.629 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.734 5.264 0.219 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.436 5.384 -0.182 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.773 8.737 1.081 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -7.026 7.437 0.146 1.00 0.00 H new ATOM 161 N GLY A 10 -10.221 2.483 2.139 1.00 0.00 N ATOM 162 CA GLY A 10 -11.207 1.412 1.815 1.00 0.00 C ATOM 163 C GLY A 10 -12.458 1.579 2.673 1.00 0.00 C ATOM 164 O GLY A 10 -12.465 2.314 3.643 1.00 0.00 O ATOM 0 H GLY A 10 -9.674 2.321 2.984 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.472 1.457 0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.763 0.432 1.991 1.00 0.00 H new ATOM 168 N LYS A 11 -13.513 0.886 2.328 1.00 0.00 N ATOM 169 CA LYS A 11 -14.769 0.979 3.128 1.00 0.00 C ATOM 170 C LYS A 11 -14.730 -0.008 4.306 1.00 0.00 C ATOM 171 O LYS A 11 -15.710 -0.182 5.005 1.00 0.00 O ATOM 172 CB LYS A 11 -15.887 0.609 2.154 1.00 0.00 C ATOM 173 CG LYS A 11 -17.235 1.047 2.733 1.00 0.00 C ATOM 174 CD LYS A 11 -18.343 0.140 2.194 1.00 0.00 C ATOM 175 CE LYS A 11 -19.707 0.667 2.651 1.00 0.00 C ATOM 176 NZ LYS A 11 -20.257 1.386 1.468 1.00 0.00 N ATOM 0 H LYS A 11 -13.558 0.259 1.525 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.911 1.972 3.555 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.719 1.091 1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.888 -0.466 1.976 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.208 0.998 3.822 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.438 2.084 2.466 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.301 0.106 1.105 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.198 -0.880 2.551 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -20.363 -0.148 2.958 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.606 1.334 3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -21.192 1.776 1.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.615 2.160 1.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -20.348 0.724 0.671 1.00 0.00 H new ATOM 190 N THR A 12 -13.606 -0.656 4.535 1.00 0.00 N ATOM 191 CA THR A 12 -13.513 -1.624 5.665 1.00 0.00 C ATOM 192 C THR A 12 -12.502 -1.127 6.701 1.00 0.00 C ATOM 193 O THR A 12 -12.660 -1.351 7.887 1.00 0.00 O ATOM 194 CB THR A 12 -13.029 -2.927 5.028 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.849 -3.238 3.911 1.00 0.00 O ATOM 196 CG2 THR A 12 -13.107 -4.059 6.052 1.00 0.00 C ATOM 0 H THR A 12 -12.754 -0.551 3.984 1.00 0.00 H new ATOM 0 HA THR A 12 -14.464 -1.751 6.182 1.00 0.00 H new ATOM 0 HB THR A 12 -11.996 -2.810 4.700 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.539 -4.072 3.500 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.762 -4.987 5.596 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.477 -3.819 6.908 1.00 0.00 H new ATOM 0 HG23 THR A 12 -14.138 -4.180 6.383 1.00 0.00 H new ATOM 204 N LEU A 13 -11.464 -0.455 6.263 1.00 0.00 N ATOM 205 CA LEU A 13 -10.442 0.053 7.228 1.00 0.00 C ATOM 206 C LEU A 13 -10.023 1.481 6.866 1.00 0.00 C ATOM 207 O LEU A 13 -10.330 1.975 5.797 1.00 0.00 O ATOM 208 CB LEU A 13 -9.259 -0.908 7.092 1.00 0.00 C ATOM 209 CG LEU A 13 -9.276 -1.912 8.246 1.00 0.00 C ATOM 210 CD1 LEU A 13 -8.553 -3.191 7.822 1.00 0.00 C ATOM 211 CD2 LEU A 13 -8.566 -1.304 9.458 1.00 0.00 C ATOM 0 H LEU A 13 -11.282 -0.238 5.283 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.823 0.090 8.248 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.313 -1.434 6.139 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.322 -0.350 7.096 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.308 -2.148 8.507 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.566 -3.906 8.645 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.056 -3.624 6.957 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.521 -2.956 7.561 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.577 -2.018 10.282 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.535 -1.069 9.195 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.080 -0.392 9.761 1.00 0.00 H new ATOM 223 N LYS A 14 -9.326 2.146 7.755 1.00 0.00 N ATOM 224 CA LYS A 14 -8.883 3.545 7.477 1.00 0.00 C ATOM 225 C LYS A 14 -7.610 3.868 8.266 1.00 0.00 C ATOM 226 O LYS A 14 -7.477 3.500 9.418 1.00 0.00 O ATOM 227 CB LYS A 14 -10.042 4.425 7.948 1.00 0.00 C ATOM 228 CG LYS A 14 -10.226 5.594 6.978 1.00 0.00 C ATOM 229 CD LYS A 14 -11.654 6.130 7.087 1.00 0.00 C ATOM 230 CE LYS A 14 -11.773 7.432 6.293 1.00 0.00 C ATOM 231 NZ LYS A 14 -11.153 8.470 7.163 1.00 0.00 N ATOM 0 H LYS A 14 -9.045 1.778 8.664 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.650 3.702 6.424 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.959 3.838 8.004 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.842 4.800 8.952 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.511 6.385 7.206 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.026 5.268 5.957 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.360 5.393 6.705 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.909 6.305 8.132 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.257 7.359 5.336 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.815 7.669 6.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.857 9.203 7.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.821 8.030 8.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.348 8.903 6.667 1.00 0.00 H new ATOM 245 N GLY A 15 -6.677 4.556 7.654 1.00 0.00 N ATOM 246 CA GLY A 15 -5.414 4.909 8.364 1.00 0.00 C ATOM 247 C GLY A 15 -4.221 4.692 7.432 1.00 0.00 C ATOM 248 O GLY A 15 -4.306 4.915 6.239 1.00 0.00 O ATOM 0 H GLY A 15 -6.738 4.888 6.691 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.448 5.948 8.691 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.305 4.296 9.259 1.00 0.00 H new ATOM 252 N GLU A 16 -3.109 4.258 7.971 1.00 0.00 N ATOM 253 CA GLU A 16 -1.900 4.024 7.125 1.00 0.00 C ATOM 254 C GLU A 16 -1.143 2.785 7.613 1.00 0.00 C ATOM 255 O GLU A 16 -1.411 2.265 8.680 1.00 0.00 O ATOM 256 CB GLU A 16 -1.044 5.278 7.303 1.00 0.00 C ATOM 257 CG GLU A 16 -1.416 6.306 6.232 1.00 0.00 C ATOM 258 CD GLU A 16 -1.261 7.717 6.803 1.00 0.00 C ATOM 259 OE1 GLU A 16 -2.185 8.177 7.453 1.00 0.00 O ATOM 260 OE2 GLU A 16 -0.220 8.313 6.581 1.00 0.00 O ATOM 0 H GLU A 16 -2.987 4.055 8.963 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.156 3.849 6.080 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.199 5.699 8.296 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.013 5.024 7.226 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.777 6.184 5.358 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.442 6.147 5.901 1.00 0.00 H new ATOM 267 N THR A 17 -0.201 2.311 6.837 1.00 0.00 N ATOM 268 CA THR A 17 0.580 1.104 7.246 1.00 0.00 C ATOM 269 C THR A 17 1.924 1.070 6.511 1.00 0.00 C ATOM 270 O THR A 17 1.990 1.270 5.313 1.00 0.00 O ATOM 271 CB THR A 17 -0.286 -0.087 6.833 1.00 0.00 C ATOM 272 OG1 THR A 17 -1.605 0.094 7.330 1.00 0.00 O ATOM 273 CG2 THR A 17 0.305 -1.375 7.407 1.00 0.00 C ATOM 0 H THR A 17 0.061 2.709 5.935 1.00 0.00 H new ATOM 0 HA THR A 17 0.801 1.097 8.313 1.00 0.00 H new ATOM 0 HB THR A 17 -0.313 -0.157 5.746 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.577 0.644 8.140 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.314 -2.222 7.112 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.316 -1.513 7.025 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.334 -1.309 8.495 1.00 0.00 H new ATOM 281 N THR A 18 2.993 0.818 7.223 1.00 0.00 N ATOM 282 CA THR A 18 4.338 0.768 6.575 1.00 0.00 C ATOM 283 C THR A 18 4.893 -0.659 6.615 1.00 0.00 C ATOM 284 O THR A 18 4.376 -1.515 7.309 1.00 0.00 O ATOM 285 CB THR A 18 5.214 1.709 7.405 1.00 0.00 C ATOM 286 OG1 THR A 18 5.097 1.372 8.780 1.00 0.00 O ATOM 287 CG2 THR A 18 4.760 3.154 7.190 1.00 0.00 C ATOM 0 H THR A 18 2.992 0.644 8.228 1.00 0.00 H new ATOM 0 HA THR A 18 4.302 1.064 5.527 1.00 0.00 H new ATOM 0 HB THR A 18 6.254 1.608 7.094 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.659 1.973 9.313 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.384 3.823 7.782 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.851 3.411 6.135 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.720 3.259 7.500 1.00 0.00 H new ATOM 295 N THR A 19 5.941 -0.920 5.873 1.00 0.00 N ATOM 296 CA THR A 19 6.535 -2.292 5.860 1.00 0.00 C ATOM 297 C THR A 19 7.985 -2.239 5.364 1.00 0.00 C ATOM 298 O THR A 19 8.432 -1.237 4.839 1.00 0.00 O ATOM 299 CB THR A 19 5.659 -3.101 4.896 1.00 0.00 C ATOM 300 OG1 THR A 19 6.164 -4.426 4.802 1.00 0.00 O ATOM 301 CG2 THR A 19 5.666 -2.453 3.507 1.00 0.00 C ATOM 0 H THR A 19 6.411 -0.241 5.275 1.00 0.00 H new ATOM 0 HA THR A 19 6.559 -2.739 6.854 1.00 0.00 H new ATOM 0 HB THR A 19 4.637 -3.121 5.273 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.605 -4.946 4.188 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.041 -3.036 2.831 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.276 -1.438 3.577 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.686 -2.424 3.124 1.00 0.00 H new ATOM 309 N GLU A 20 8.716 -3.312 5.528 1.00 0.00 N ATOM 310 CA GLU A 20 10.137 -3.336 5.069 1.00 0.00 C ATOM 311 C GLU A 20 10.241 -4.024 3.705 1.00 0.00 C ATOM 312 O GLU A 20 10.022 -5.215 3.584 1.00 0.00 O ATOM 313 CB GLU A 20 10.885 -4.140 6.133 1.00 0.00 C ATOM 314 CG GLU A 20 12.330 -3.645 6.226 1.00 0.00 C ATOM 315 CD GLU A 20 12.420 -2.519 7.257 1.00 0.00 C ATOM 316 OE1 GLU A 20 11.962 -2.723 8.369 1.00 0.00 O ATOM 317 OE2 GLU A 20 12.947 -1.472 6.918 1.00 0.00 O ATOM 0 H GLU A 20 8.388 -4.175 5.962 1.00 0.00 H new ATOM 0 HA GLU A 20 10.549 -2.334 4.952 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.390 -4.034 7.098 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.868 -5.200 5.881 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.989 -4.466 6.510 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.667 -3.288 5.252 1.00 0.00 H new ATOM 324 N ALA A 21 10.574 -3.281 2.681 1.00 0.00 N ATOM 325 CA ALA A 21 10.697 -3.882 1.319 1.00 0.00 C ATOM 326 C ALA A 21 11.876 -3.254 0.573 1.00 0.00 C ATOM 327 O ALA A 21 12.084 -2.056 0.624 1.00 0.00 O ATOM 328 CB ALA A 21 9.380 -3.548 0.617 1.00 0.00 C ATOM 0 H ALA A 21 10.767 -2.281 2.730 1.00 0.00 H new ATOM 0 HA ALA A 21 10.877 -4.956 1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.392 -3.957 -0.393 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.550 -3.983 1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.258 -2.466 0.569 1.00 0.00 H new ATOM 334 N VAL A 22 12.648 -4.054 -0.120 1.00 0.00 N ATOM 335 CA VAL A 22 13.814 -3.512 -0.872 1.00 0.00 C ATOM 336 C VAL A 22 13.344 -2.496 -1.920 1.00 0.00 C ATOM 337 O VAL A 22 14.050 -1.561 -2.249 1.00 0.00 O ATOM 338 CB VAL A 22 14.460 -4.732 -1.539 1.00 0.00 C ATOM 339 CG1 VAL A 22 14.914 -5.725 -0.467 1.00 0.00 C ATOM 340 CG2 VAL A 22 13.457 -5.419 -2.473 1.00 0.00 C ATOM 0 H VAL A 22 12.518 -5.063 -0.195 1.00 0.00 H new ATOM 0 HA VAL A 22 14.518 -2.988 -0.225 1.00 0.00 H new ATOM 0 HB VAL A 22 15.320 -4.399 -2.120 1.00 0.00 H new ATOM 0 HG11 VAL A 22 15.373 -6.591 -0.944 1.00 0.00 H new ATOM 0 HG12 VAL A 22 15.640 -5.245 0.189 1.00 0.00 H new ATOM 0 HG13 VAL A 22 14.053 -6.047 0.119 1.00 0.00 H new ATOM 0 HG21 VAL A 22 13.928 -6.284 -2.940 1.00 0.00 H new ATOM 0 HG22 VAL A 22 12.589 -5.745 -1.899 1.00 0.00 H new ATOM 0 HG23 VAL A 22 13.139 -4.718 -3.245 1.00 0.00 H new ATOM 350 N ASP A 23 12.154 -2.673 -2.439 1.00 0.00 N ATOM 351 CA ASP A 23 11.624 -1.721 -3.462 1.00 0.00 C ATOM 352 C ASP A 23 10.142 -2.006 -3.738 1.00 0.00 C ATOM 353 O ASP A 23 9.554 -2.895 -3.152 1.00 0.00 O ATOM 354 CB ASP A 23 12.467 -1.965 -4.722 1.00 0.00 C ATOM 355 CG ASP A 23 12.309 -3.415 -5.208 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.745 -4.217 -4.478 1.00 0.00 O ATOM 357 OD2 ASP A 23 12.757 -3.698 -6.307 1.00 0.00 O ATOM 0 H ASP A 23 11.525 -3.439 -2.197 1.00 0.00 H new ATOM 0 HA ASP A 23 11.690 -0.685 -3.129 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.161 -1.277 -5.510 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.516 -1.760 -4.509 1.00 0.00 H new ATOM 362 N ALA A 24 9.539 -1.252 -4.623 1.00 0.00 N ATOM 363 CA ALA A 24 8.094 -1.464 -4.945 1.00 0.00 C ATOM 364 C ALA A 24 7.838 -2.913 -5.382 1.00 0.00 C ATOM 365 O ALA A 24 6.736 -3.416 -5.269 1.00 0.00 O ATOM 366 CB ALA A 24 7.790 -0.502 -6.096 1.00 0.00 C ATOM 0 H ALA A 24 9.988 -0.495 -5.139 1.00 0.00 H new ATOM 0 HA ALA A 24 7.460 -1.281 -4.078 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.744 -0.602 -6.387 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.981 0.522 -5.775 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.428 -0.740 -6.947 1.00 0.00 H new ATOM 372 N ALA A 25 8.848 -3.583 -5.882 1.00 0.00 N ATOM 373 CA ALA A 25 8.668 -5.001 -6.331 1.00 0.00 C ATOM 374 C ALA A 25 8.180 -5.874 -5.170 1.00 0.00 C ATOM 375 O ALA A 25 7.507 -6.867 -5.371 1.00 0.00 O ATOM 376 CB ALA A 25 10.053 -5.456 -6.794 1.00 0.00 C ATOM 0 H ALA A 25 9.790 -3.210 -5.999 1.00 0.00 H new ATOM 0 HA ALA A 25 7.925 -5.084 -7.124 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.000 -6.489 -7.138 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.391 -4.818 -7.610 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.756 -5.386 -5.964 1.00 0.00 H new ATOM 382 N THR A 26 8.517 -5.508 -3.960 1.00 0.00 N ATOM 383 CA THR A 26 8.078 -6.309 -2.778 1.00 0.00 C ATOM 384 C THR A 26 7.020 -5.541 -1.979 1.00 0.00 C ATOM 385 O THR A 26 6.187 -6.128 -1.314 1.00 0.00 O ATOM 386 CB THR A 26 9.345 -6.505 -1.943 1.00 0.00 C ATOM 387 OG1 THR A 26 10.357 -7.088 -2.753 1.00 0.00 O ATOM 388 CG2 THR A 26 9.042 -7.423 -0.759 1.00 0.00 C ATOM 0 H THR A 26 9.079 -4.686 -3.739 1.00 0.00 H new ATOM 0 HA THR A 26 7.627 -7.259 -3.066 1.00 0.00 H new ATOM 0 HB THR A 26 9.689 -5.540 -1.570 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.111 -7.359 -2.189 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.946 -7.561 -0.165 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.266 -6.973 -0.139 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.698 -8.390 -1.127 1.00 0.00 H new ATOM 396 N ALA A 27 7.048 -4.233 -2.043 1.00 0.00 N ATOM 397 CA ALA A 27 6.042 -3.420 -1.291 1.00 0.00 C ATOM 398 C ALA A 27 4.630 -3.741 -1.788 1.00 0.00 C ATOM 399 O ALA A 27 3.795 -4.216 -1.042 1.00 0.00 O ATOM 400 CB ALA A 27 6.398 -1.962 -1.589 1.00 0.00 C ATOM 0 H ALA A 27 7.724 -3.693 -2.583 1.00 0.00 H new ATOM 0 HA ALA A 27 6.060 -3.629 -0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.701 -1.304 -1.070 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.413 -1.758 -1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.334 -1.784 -2.662 1.00 0.00 H new ATOM 406 N GLU A 28 4.363 -3.492 -3.047 1.00 0.00 N ATOM 407 CA GLU A 28 3.004 -3.790 -3.606 1.00 0.00 C ATOM 408 C GLU A 28 2.686 -5.276 -3.438 1.00 0.00 C ATOM 409 O GLU A 28 1.569 -5.646 -3.137 1.00 0.00 O ATOM 410 CB GLU A 28 3.088 -3.422 -5.090 1.00 0.00 C ATOM 411 CG GLU A 28 1.720 -2.939 -5.574 1.00 0.00 C ATOM 412 CD GLU A 28 1.701 -2.906 -7.103 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.710 -2.536 -7.681 1.00 0.00 O ATOM 414 OE2 GLU A 28 0.678 -3.252 -7.671 1.00 0.00 O ATOM 0 H GLU A 28 5.026 -3.095 -3.713 1.00 0.00 H new ATOM 0 HA GLU A 28 2.217 -3.233 -3.098 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.835 -2.643 -5.241 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.407 -4.286 -5.672 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.937 -3.601 -5.204 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.512 -1.946 -5.176 1.00 0.00 H new ATOM 421 N LYS A 29 3.665 -6.127 -3.618 1.00 0.00 N ATOM 422 CA LYS A 29 3.427 -7.597 -3.456 1.00 0.00 C ATOM 423 C LYS A 29 2.919 -7.886 -2.039 1.00 0.00 C ATOM 424 O LYS A 29 2.027 -8.690 -1.839 1.00 0.00 O ATOM 425 CB LYS A 29 4.791 -8.250 -3.685 1.00 0.00 C ATOM 426 CG LYS A 29 4.609 -9.745 -3.952 1.00 0.00 C ATOM 427 CD LYS A 29 5.901 -10.320 -4.535 1.00 0.00 C ATOM 428 CE LYS A 29 5.798 -11.845 -4.602 1.00 0.00 C ATOM 429 NZ LYS A 29 7.138 -12.303 -5.064 1.00 0.00 N ATOM 0 H LYS A 29 4.619 -5.869 -3.870 1.00 0.00 H new ATOM 0 HA LYS A 29 2.678 -7.978 -4.150 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.293 -7.779 -4.530 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.427 -8.101 -2.812 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.353 -10.262 -3.027 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.783 -9.904 -4.645 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.076 -9.913 -5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.751 -10.029 -3.918 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.551 -12.267 -3.628 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.015 -12.158 -5.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.145 -13.341 -5.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.343 -11.891 -5.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.863 -11.997 -4.384 1.00 0.00 H new ATOM 443 N VAL A 30 3.474 -7.218 -1.061 1.00 0.00 N ATOM 444 CA VAL A 30 3.027 -7.426 0.348 1.00 0.00 C ATOM 445 C VAL A 30 1.775 -6.585 0.617 1.00 0.00 C ATOM 446 O VAL A 30 0.797 -7.068 1.156 1.00 0.00 O ATOM 447 CB VAL A 30 4.201 -6.946 1.210 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.832 -7.030 2.695 1.00 0.00 C ATOM 449 CG2 VAL A 30 5.422 -7.829 0.940 1.00 0.00 C ATOM 0 H VAL A 30 4.221 -6.534 -1.179 1.00 0.00 H new ATOM 0 HA VAL A 30 2.770 -8.464 0.562 1.00 0.00 H new ATOM 0 HB VAL A 30 4.430 -5.911 0.957 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.672 -6.687 3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.964 -6.400 2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.597 -8.062 2.954 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.258 -7.490 1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.185 -8.863 1.190 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.693 -7.763 -0.114 1.00 0.00 H new ATOM 459 N PHE A 31 1.804 -5.330 0.244 1.00 0.00 N ATOM 460 CA PHE A 31 0.618 -4.450 0.475 1.00 0.00 C ATOM 461 C PHE A 31 -0.594 -4.997 -0.280 1.00 0.00 C ATOM 462 O PHE A 31 -1.718 -4.877 0.171 1.00 0.00 O ATOM 463 CB PHE A 31 1.017 -3.072 -0.064 1.00 0.00 C ATOM 464 CG PHE A 31 1.769 -2.296 0.999 1.00 0.00 C ATOM 465 CD1 PHE A 31 1.256 -2.195 2.301 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.979 -1.670 0.678 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.953 -1.472 3.276 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.676 -0.947 1.654 1.00 0.00 C ATOM 469 CZ PHE A 31 3.163 -0.848 2.952 1.00 0.00 C ATOM 0 H PHE A 31 2.597 -4.877 -0.210 1.00 0.00 H new ATOM 0 HA PHE A 31 0.343 -4.400 1.529 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.640 -3.186 -0.951 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.128 -2.520 -0.368 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.322 -2.676 2.551 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.376 -1.745 -0.324 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.557 -1.396 4.278 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.610 -0.466 1.405 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.701 -0.290 3.704 1.00 0.00 H new ATOM 479 N LYS A 32 -0.374 -5.610 -1.417 1.00 0.00 N ATOM 480 CA LYS A 32 -1.518 -6.181 -2.186 1.00 0.00 C ATOM 481 C LYS A 32 -2.138 -7.320 -1.374 1.00 0.00 C ATOM 482 O LYS A 32 -3.341 -7.399 -1.215 1.00 0.00 O ATOM 483 CB LYS A 32 -0.920 -6.707 -3.495 1.00 0.00 C ATOM 484 CG LYS A 32 -2.025 -7.328 -4.354 1.00 0.00 C ATOM 485 CD LYS A 32 -1.396 -8.124 -5.498 1.00 0.00 C ATOM 486 CE LYS A 32 -2.436 -8.343 -6.599 1.00 0.00 C ATOM 487 NZ LYS A 32 -1.957 -9.536 -7.350 1.00 0.00 N ATOM 0 H LYS A 32 0.544 -5.738 -1.843 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.300 -5.448 -2.385 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.437 -5.894 -4.038 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.151 -7.449 -3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.651 -7.980 -3.745 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.672 -6.547 -4.753 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.535 -7.588 -5.898 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.032 -9.084 -5.131 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.427 -8.513 -6.178 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.512 -7.472 -7.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.620 -9.749 -8.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.015 -9.342 -7.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.901 -10.352 -6.707 1.00 0.00 H new ATOM 501 N GLN A 33 -1.313 -8.190 -0.842 1.00 0.00 N ATOM 502 CA GLN A 33 -1.841 -9.319 -0.014 1.00 0.00 C ATOM 503 C GLN A 33 -2.564 -8.758 1.211 1.00 0.00 C ATOM 504 O GLN A 33 -3.516 -9.329 1.707 1.00 0.00 O ATOM 505 CB GLN A 33 -0.611 -10.127 0.404 1.00 0.00 C ATOM 506 CG GLN A 33 -1.040 -11.534 0.824 1.00 0.00 C ATOM 507 CD GLN A 33 -1.735 -11.473 2.185 1.00 0.00 C ATOM 508 OE1 GLN A 33 -1.132 -11.100 3.172 1.00 0.00 O ATOM 509 NE2 GLN A 33 -2.987 -11.829 2.280 1.00 0.00 N ATOM 0 H GLN A 33 -0.299 -8.167 -0.945 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.555 -9.938 -0.558 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.098 -10.183 -0.422 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.100 -9.630 1.229 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.714 -11.957 0.079 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.171 -12.190 0.877 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.493 -12.142 1.451 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.460 -11.794 3.183 1.00 0.00 H new ATOM 518 N TYR A 34 -2.116 -7.629 1.679 1.00 0.00 N ATOM 519 CA TYR A 34 -2.761 -6.978 2.860 1.00 0.00 C ATOM 520 C TYR A 34 -4.154 -6.474 2.450 1.00 0.00 C ATOM 521 O TYR A 34 -5.149 -6.799 3.071 1.00 0.00 O ATOM 522 CB TYR A 34 -1.802 -5.823 3.232 1.00 0.00 C ATOM 523 CG TYR A 34 -2.504 -4.752 4.043 1.00 0.00 C ATOM 524 CD1 TYR A 34 -2.624 -4.890 5.427 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.031 -3.626 3.400 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.272 -3.899 6.175 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.679 -2.635 4.144 1.00 0.00 C ATOM 528 CZ TYR A 34 -3.800 -2.771 5.533 1.00 0.00 C ATOM 529 OH TYR A 34 -4.439 -1.794 6.269 1.00 0.00 O ATOM 0 H TYR A 34 -1.321 -7.120 1.292 1.00 0.00 H new ATOM 0 HA TYR A 34 -2.912 -7.644 3.710 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.960 -6.218 3.801 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.393 -5.382 2.323 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.217 -5.760 5.921 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.937 -3.523 2.329 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.365 -4.004 7.246 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.086 -1.766 3.648 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.055 -1.759 7.170 1.00 0.00 H new ATOM 539 N ALA A 35 -4.221 -5.685 1.409 1.00 0.00 N ATOM 540 CA ALA A 35 -5.541 -5.156 0.948 1.00 0.00 C ATOM 541 C ALA A 35 -6.448 -6.313 0.524 1.00 0.00 C ATOM 542 O ALA A 35 -7.641 -6.294 0.755 1.00 0.00 O ATOM 543 CB ALA A 35 -5.221 -4.258 -0.249 1.00 0.00 C ATOM 0 H ALA A 35 -3.418 -5.383 0.857 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.063 -4.609 1.733 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.144 -3.833 -0.642 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.557 -3.454 0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.734 -4.847 -1.026 1.00 0.00 H new ATOM 549 N ASN A 36 -5.887 -7.320 -0.099 1.00 0.00 N ATOM 550 CA ASN A 36 -6.707 -8.485 -0.545 1.00 0.00 C ATOM 551 C ASN A 36 -7.393 -9.147 0.655 1.00 0.00 C ATOM 552 O ASN A 36 -8.491 -9.660 0.546 1.00 0.00 O ATOM 553 CB ASN A 36 -5.717 -9.456 -1.195 1.00 0.00 C ATOM 554 CG ASN A 36 -5.536 -9.096 -2.671 1.00 0.00 C ATOM 555 OD1 ASN A 36 -6.387 -8.463 -3.265 1.00 0.00 O ATOM 556 ND2 ASN A 36 -4.455 -9.477 -3.295 1.00 0.00 N ATOM 0 H ASN A 36 -4.893 -7.384 -0.318 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.494 -8.185 -1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.758 -9.412 -0.680 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.082 -10.479 -1.102 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.325 -9.244 -4.279 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.740 -10.008 -2.798 1.00 0.00 H new ATOM 563 N ASP A 37 -6.749 -9.138 1.795 1.00 0.00 N ATOM 564 CA ASP A 37 -7.356 -9.767 3.010 1.00 0.00 C ATOM 565 C ASP A 37 -8.537 -8.930 3.507 1.00 0.00 C ATOM 566 O ASP A 37 -9.529 -9.459 3.974 1.00 0.00 O ATOM 567 CB ASP A 37 -6.237 -9.788 4.054 1.00 0.00 C ATOM 568 CG ASP A 37 -6.687 -10.597 5.271 1.00 0.00 C ATOM 569 OD1 ASP A 37 -7.325 -10.021 6.137 1.00 0.00 O ATOM 570 OD2 ASP A 37 -6.385 -11.778 5.317 1.00 0.00 O ATOM 0 H ASP A 37 -5.829 -8.722 1.938 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.739 -10.767 2.805 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.335 -10.226 3.627 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.986 -8.770 4.354 1.00 0.00 H new ATOM 575 N ASN A 38 -8.435 -7.629 3.411 1.00 0.00 N ATOM 576 CA ASN A 38 -9.548 -6.747 3.876 1.00 0.00 C ATOM 577 C ASN A 38 -10.549 -6.517 2.740 1.00 0.00 C ATOM 578 O ASN A 38 -11.721 -6.285 2.973 1.00 0.00 O ATOM 579 CB ASN A 38 -8.874 -5.432 4.270 1.00 0.00 C ATOM 580 CG ASN A 38 -7.887 -5.683 5.412 1.00 0.00 C ATOM 581 OD1 ASN A 38 -8.258 -6.191 6.451 1.00 0.00 O ATOM 582 ND2 ASN A 38 -6.635 -5.347 5.260 1.00 0.00 N ATOM 0 H ASN A 38 -7.626 -7.138 3.029 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.103 -7.185 4.706 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.353 -5.008 3.412 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.625 -4.705 4.578 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.968 -5.511 6.014 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.324 -4.920 4.387 1.00 0.00 H new ATOM 589 N GLY A 39 -10.093 -6.578 1.515 1.00 0.00 N ATOM 590 CA GLY A 39 -11.007 -6.363 0.356 1.00 0.00 C ATOM 591 C GLY A 39 -10.851 -4.932 -0.161 1.00 0.00 C ATOM 592 O GLY A 39 -11.817 -4.288 -0.523 1.00 0.00 O ATOM 0 H GLY A 39 -9.122 -6.769 1.268 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.778 -7.074 -0.438 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.040 -6.542 0.656 1.00 0.00 H new ATOM 596 N ILE A 40 -9.640 -4.432 -0.199 1.00 0.00 N ATOM 597 CA ILE A 40 -9.419 -3.041 -0.695 1.00 0.00 C ATOM 598 C ILE A 40 -9.034 -3.063 -2.177 1.00 0.00 C ATOM 599 O ILE A 40 -7.937 -2.689 -2.547 1.00 0.00 O ATOM 600 CB ILE A 40 -8.280 -2.479 0.168 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.754 -2.408 1.625 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.900 -1.070 -0.319 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.613 -1.933 2.530 1.00 0.00 C ATOM 0 H ILE A 40 -8.797 -4.927 0.092 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.315 -2.426 -0.617 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.407 -3.127 0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.601 -1.726 1.707 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.102 -3.389 1.950 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.091 -0.678 0.298 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.573 -1.120 -1.358 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.766 -0.413 -0.243 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.962 -1.887 3.562 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.779 -2.631 2.460 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.285 -0.943 2.213 1.00 0.00 H new ATOM 615 N ASP A 41 -9.939 -3.479 -3.026 1.00 0.00 N ATOM 616 CA ASP A 41 -9.644 -3.504 -4.490 1.00 0.00 C ATOM 617 C ASP A 41 -9.999 -2.143 -5.093 1.00 0.00 C ATOM 618 O ASP A 41 -10.770 -2.046 -6.029 1.00 0.00 O ATOM 619 CB ASP A 41 -10.541 -4.603 -5.062 1.00 0.00 C ATOM 620 CG ASP A 41 -10.113 -5.959 -4.497 1.00 0.00 C ATOM 621 OD1 ASP A 41 -9.092 -6.464 -4.934 1.00 0.00 O ATOM 622 OD2 ASP A 41 -10.814 -6.469 -3.639 1.00 0.00 O ATOM 0 H ASP A 41 -10.871 -3.803 -2.768 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.594 -3.698 -4.709 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.583 -4.405 -4.810 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.473 -4.613 -6.150 1.00 0.00 H new ATOM 627 N GLY A 42 -9.447 -1.092 -4.545 1.00 0.00 N ATOM 628 CA GLY A 42 -9.744 0.275 -5.049 1.00 0.00 C ATOM 629 C GLY A 42 -8.873 0.587 -6.261 1.00 0.00 C ATOM 630 O GLY A 42 -8.679 -0.240 -7.132 1.00 0.00 O ATOM 0 H GLY A 42 -8.796 -1.127 -3.761 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.797 0.351 -5.319 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.563 1.008 -4.263 1.00 0.00 H new ATOM 634 N GLU A 43 -8.338 1.777 -6.307 1.00 0.00 N ATOM 635 CA GLU A 43 -7.463 2.168 -7.437 1.00 0.00 C ATOM 636 C GLU A 43 -6.065 2.473 -6.907 1.00 0.00 C ATOM 637 O GLU A 43 -5.831 3.483 -6.269 1.00 0.00 O ATOM 638 CB GLU A 43 -8.114 3.405 -8.071 1.00 0.00 C ATOM 639 CG GLU A 43 -8.230 4.543 -7.043 1.00 0.00 C ATOM 640 CD GLU A 43 -7.340 5.716 -7.464 1.00 0.00 C ATOM 641 OE1 GLU A 43 -7.676 6.369 -8.438 1.00 0.00 O ATOM 642 OE2 GLU A 43 -6.338 5.941 -6.804 1.00 0.00 O ATOM 0 H GLU A 43 -8.474 2.499 -5.600 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.358 1.377 -8.180 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.522 3.737 -8.924 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.103 3.148 -8.450 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.267 4.871 -6.965 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.934 4.186 -6.057 1.00 0.00 H new ATOM 649 N TRP A 44 -5.144 1.579 -7.136 1.00 0.00 N ATOM 650 CA TRP A 44 -3.768 1.772 -6.618 1.00 0.00 C ATOM 651 C TRP A 44 -2.995 2.826 -7.401 1.00 0.00 C ATOM 652 O TRP A 44 -3.102 2.944 -8.606 1.00 0.00 O ATOM 653 CB TRP A 44 -3.097 0.410 -6.741 1.00 0.00 C ATOM 654 CG TRP A 44 -3.595 -0.449 -5.633 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.849 -0.945 -5.543 1.00 0.00 C ATOM 656 CD2 TRP A 44 -2.885 -0.900 -4.447 1.00 0.00 C ATOM 657 NE1 TRP A 44 -4.953 -1.678 -4.375 1.00 0.00 N ATOM 658 CE2 TRP A 44 -3.768 -1.677 -3.665 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.572 -0.712 -3.979 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.365 -2.246 -2.459 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.162 -1.286 -2.767 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.057 -2.051 -2.007 1.00 0.00 C ATOM 0 H TRP A 44 -5.290 0.718 -7.664 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.790 2.134 -5.590 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.326 -0.042 -7.706 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.013 0.513 -6.686 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.639 -0.794 -6.264 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.800 -2.160 -4.075 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.876 -0.122 -4.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.059 -2.834 -1.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.151 -1.138 -2.417 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.736 -2.489 -1.073 1.00 0.00 H new ATOM 673 N THR A 45 -2.196 3.573 -6.698 1.00 0.00 N ATOM 674 CA THR A 45 -1.361 4.623 -7.331 1.00 0.00 C ATOM 675 C THR A 45 -0.135 4.846 -6.452 1.00 0.00 C ATOM 676 O THR A 45 -0.244 4.978 -5.246 1.00 0.00 O ATOM 677 CB THR A 45 -2.229 5.878 -7.382 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.908 6.035 -6.145 1.00 0.00 O ATOM 679 CG2 THR A 45 -3.248 5.751 -8.516 1.00 0.00 C ATOM 0 H THR A 45 -2.085 3.497 -5.687 1.00 0.00 H new ATOM 0 HA THR A 45 -1.023 4.354 -8.332 1.00 0.00 H new ATOM 0 HB THR A 45 -1.598 6.749 -7.561 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.464 6.841 -6.177 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.867 6.648 -8.551 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.724 5.634 -9.465 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.880 4.880 -8.341 1.00 0.00 H new ATOM 687 N TYR A 46 1.025 4.859 -7.038 1.00 0.00 N ATOM 688 CA TYR A 46 2.268 5.038 -6.237 1.00 0.00 C ATOM 689 C TYR A 46 2.781 6.480 -6.369 1.00 0.00 C ATOM 690 O TYR A 46 2.928 7.001 -7.458 1.00 0.00 O ATOM 691 CB TYR A 46 3.242 4.013 -6.848 1.00 0.00 C ATOM 692 CG TYR A 46 4.668 4.259 -6.400 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.165 3.637 -5.247 1.00 0.00 C ATOM 694 CD2 TYR A 46 5.497 5.097 -7.154 1.00 0.00 C ATOM 695 CE1 TYR A 46 6.487 3.856 -4.850 1.00 0.00 C ATOM 696 CE2 TYR A 46 6.820 5.314 -6.759 1.00 0.00 C ATOM 697 CZ TYR A 46 7.316 4.694 -5.607 1.00 0.00 C ATOM 698 OH TYR A 46 8.623 4.907 -5.223 1.00 0.00 O ATOM 0 H TYR A 46 1.169 4.753 -8.042 1.00 0.00 H new ATOM 0 HA TYR A 46 2.130 4.878 -5.168 1.00 0.00 H new ATOM 0 HB2 TYR A 46 2.939 3.006 -6.560 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.188 4.063 -7.936 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.527 2.989 -4.665 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.114 5.577 -8.043 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.869 3.379 -3.960 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.459 5.960 -7.343 1.00 0.00 H new ATOM 0 HH TYR A 46 9.056 5.513 -5.860 1.00 0.00 H new ATOM 708 N ASP A 47 3.058 7.117 -5.259 1.00 0.00 N ATOM 709 CA ASP A 47 3.568 8.520 -5.298 1.00 0.00 C ATOM 710 C ASP A 47 5.084 8.529 -5.084 1.00 0.00 C ATOM 711 O ASP A 47 5.575 8.118 -4.049 1.00 0.00 O ATOM 712 CB ASP A 47 2.859 9.233 -4.146 1.00 0.00 C ATOM 713 CG ASP A 47 1.546 9.834 -4.649 1.00 0.00 C ATOM 714 OD1 ASP A 47 0.798 9.118 -5.294 1.00 0.00 O ATOM 715 OD2 ASP A 47 1.310 11.001 -4.381 1.00 0.00 O ATOM 0 H ASP A 47 2.952 6.723 -4.324 1.00 0.00 H new ATOM 0 HA ASP A 47 3.376 9.006 -6.254 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.663 8.531 -3.335 1.00 0.00 H new ATOM 0 HB3 ASP A 47 3.499 10.017 -3.741 1.00 0.00 H new ATOM 720 N ASP A 48 5.824 8.990 -6.059 1.00 0.00 N ATOM 721 CA ASP A 48 7.314 9.027 -5.926 1.00 0.00 C ATOM 722 C ASP A 48 7.753 10.137 -4.960 1.00 0.00 C ATOM 723 O ASP A 48 8.894 10.178 -4.539 1.00 0.00 O ATOM 724 CB ASP A 48 7.832 9.313 -7.337 1.00 0.00 C ATOM 725 CG ASP A 48 9.357 9.203 -7.354 1.00 0.00 C ATOM 726 OD1 ASP A 48 9.856 8.123 -7.084 1.00 0.00 O ATOM 727 OD2 ASP A 48 10.000 10.200 -7.638 1.00 0.00 O ATOM 0 H ASP A 48 5.461 9.344 -6.944 1.00 0.00 H new ATOM 0 HA ASP A 48 7.706 8.093 -5.523 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.398 8.607 -8.045 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.525 10.310 -7.653 1.00 0.00 H new ATOM 732 N ALA A 49 6.864 11.039 -4.606 1.00 0.00 N ATOM 733 CA ALA A 49 7.239 12.143 -3.671 1.00 0.00 C ATOM 734 C ALA A 49 7.788 11.573 -2.358 1.00 0.00 C ATOM 735 O ALA A 49 8.774 12.052 -1.830 1.00 0.00 O ATOM 736 CB ALA A 49 5.942 12.916 -3.415 1.00 0.00 C ATOM 0 H ALA A 49 5.896 11.055 -4.926 1.00 0.00 H new ATOM 0 HA ALA A 49 8.018 12.781 -4.090 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.140 13.744 -2.735 1.00 0.00 H new ATOM 0 HB2 ALA A 49 5.558 13.305 -4.358 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.203 12.250 -2.970 1.00 0.00 H new ATOM 742 N THR A 50 7.155 10.555 -1.833 1.00 0.00 N ATOM 743 CA THR A 50 7.633 9.947 -0.554 1.00 0.00 C ATOM 744 C THR A 50 7.348 8.441 -0.538 1.00 0.00 C ATOM 745 O THR A 50 7.240 7.836 0.511 1.00 0.00 O ATOM 746 CB THR A 50 6.835 10.653 0.545 1.00 0.00 C ATOM 747 OG1 THR A 50 5.448 10.425 0.341 1.00 0.00 O ATOM 748 CG2 THR A 50 7.119 12.156 0.505 1.00 0.00 C ATOM 0 H THR A 50 6.326 10.118 -2.236 1.00 0.00 H new ATOM 0 HA THR A 50 8.708 10.067 -0.421 1.00 0.00 H new ATOM 0 HB THR A 50 7.130 10.258 1.517 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.936 10.875 1.045 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.549 12.655 1.289 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.183 12.330 0.664 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.827 12.556 -0.466 1.00 0.00 H new ATOM 756 N LYS A 51 7.227 7.829 -1.695 1.00 0.00 N ATOM 757 CA LYS A 51 6.949 6.354 -1.759 1.00 0.00 C ATOM 758 C LYS A 51 5.740 5.988 -0.889 1.00 0.00 C ATOM 759 O LYS A 51 5.873 5.745 0.297 1.00 0.00 O ATOM 760 CB LYS A 51 8.222 5.679 -1.223 1.00 0.00 C ATOM 761 CG LYS A 51 8.869 4.841 -2.329 1.00 0.00 C ATOM 762 CD LYS A 51 10.001 5.640 -2.979 1.00 0.00 C ATOM 763 CE LYS A 51 11.130 5.844 -1.966 1.00 0.00 C ATOM 764 NZ LYS A 51 12.377 5.882 -2.780 1.00 0.00 N ATOM 0 H LYS A 51 7.309 8.289 -2.602 1.00 0.00 H new ATOM 0 HA LYS A 51 6.711 6.032 -2.773 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.924 6.434 -0.869 1.00 0.00 H new ATOM 0 HB3 LYS A 51 7.978 5.046 -0.370 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.258 3.911 -1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.124 4.570 -3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.376 5.112 -3.856 1.00 0.00 H new ATOM 0 HD3 LYS A 51 9.628 6.605 -3.323 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.996 6.770 -1.407 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.158 5.033 -1.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.196 6.019 -2.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.482 4.985 -3.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.325 6.668 -3.459 1.00 0.00 H new ATOM 778 N THR A 52 4.566 5.948 -1.468 1.00 0.00 N ATOM 779 CA THR A 52 3.355 5.600 -0.667 1.00 0.00 C ATOM 780 C THR A 52 2.244 5.049 -1.567 1.00 0.00 C ATOM 781 O THR A 52 1.581 5.788 -2.269 1.00 0.00 O ATOM 782 CB THR A 52 2.919 6.921 -0.029 1.00 0.00 C ATOM 783 OG1 THR A 52 3.995 7.455 0.728 1.00 0.00 O ATOM 784 CG2 THR A 52 1.717 6.681 0.888 1.00 0.00 C ATOM 0 H THR A 52 4.395 6.140 -2.455 1.00 0.00 H new ATOM 0 HA THR A 52 3.563 4.828 0.074 1.00 0.00 H new ATOM 0 HB THR A 52 2.637 7.625 -0.812 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.628 6.740 0.946 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.410 7.624 1.340 1.00 0.00 H new ATOM 0 HG22 THR A 52 0.891 6.272 0.306 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.993 5.976 1.672 1.00 0.00 H new ATOM 792 N PHE A 53 2.023 3.756 -1.532 1.00 0.00 N ATOM 793 CA PHE A 53 0.935 3.156 -2.368 1.00 0.00 C ATOM 794 C PHE A 53 -0.410 3.728 -1.916 1.00 0.00 C ATOM 795 O PHE A 53 -0.681 3.811 -0.732 1.00 0.00 O ATOM 796 CB PHE A 53 0.999 1.651 -2.101 1.00 0.00 C ATOM 797 CG PHE A 53 2.264 1.083 -2.696 1.00 0.00 C ATOM 798 CD1 PHE A 53 2.278 0.651 -4.028 1.00 0.00 C ATOM 799 CD2 PHE A 53 3.422 0.983 -1.916 1.00 0.00 C ATOM 800 CE1 PHE A 53 3.450 0.120 -4.579 1.00 0.00 C ATOM 801 CE2 PHE A 53 4.594 0.452 -2.467 1.00 0.00 C ATOM 802 CZ PHE A 53 4.608 0.020 -3.799 1.00 0.00 C ATOM 0 H PHE A 53 2.547 3.092 -0.962 1.00 0.00 H new ATOM 0 HA PHE A 53 1.049 3.372 -3.430 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.973 1.461 -1.028 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.129 1.158 -2.534 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.385 0.728 -4.630 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.411 1.316 -0.889 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.461 -0.213 -5.606 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.487 0.375 -1.865 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.512 -0.390 -4.224 1.00 0.00 H new ATOM 812 N THR A 54 -1.238 4.157 -2.835 1.00 0.00 N ATOM 813 CA THR A 54 -2.546 4.761 -2.421 1.00 0.00 C ATOM 814 C THR A 54 -3.758 4.062 -3.064 1.00 0.00 C ATOM 815 O THR A 54 -4.103 4.333 -4.199 1.00 0.00 O ATOM 816 CB THR A 54 -2.457 6.213 -2.901 1.00 0.00 C ATOM 817 OG1 THR A 54 -1.303 6.823 -2.343 1.00 0.00 O ATOM 818 CG2 THR A 54 -3.704 6.988 -2.465 1.00 0.00 C ATOM 0 H THR A 54 -1.071 4.117 -3.840 1.00 0.00 H new ATOM 0 HA THR A 54 -2.699 4.664 -1.346 1.00 0.00 H new ATOM 0 HB THR A 54 -2.392 6.226 -3.989 1.00 0.00 H new ATOM 0 HG1 THR A 54 -1.243 7.752 -2.650 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.631 8.019 -2.811 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.591 6.523 -2.896 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.779 6.975 -1.378 1.00 0.00 H new ATOM 826 N VAL A 55 -4.438 3.206 -2.326 1.00 0.00 N ATOM 827 CA VAL A 55 -5.655 2.546 -2.874 1.00 0.00 C ATOM 828 C VAL A 55 -6.903 3.228 -2.294 1.00 0.00 C ATOM 829 O VAL A 55 -6.823 3.981 -1.338 1.00 0.00 O ATOM 830 CB VAL A 55 -5.604 1.059 -2.466 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.748 0.903 -0.954 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.756 0.314 -3.144 1.00 0.00 C ATOM 0 H VAL A 55 -4.196 2.943 -1.371 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.696 2.628 -3.960 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.642 0.649 -2.775 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.709 -0.154 -0.692 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.935 1.431 -0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.703 1.321 -0.634 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.726 -0.738 -2.860 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.705 0.748 -2.829 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.658 0.401 -4.226 1.00 0.00 H new ATOM 842 N THR A 56 -8.044 2.963 -2.861 1.00 0.00 N ATOM 843 CA THR A 56 -9.302 3.584 -2.363 1.00 0.00 C ATOM 844 C THR A 56 -10.509 2.774 -2.846 1.00 0.00 C ATOM 845 O THR A 56 -10.831 2.768 -4.020 1.00 0.00 O ATOM 846 CB THR A 56 -9.304 4.978 -2.988 1.00 0.00 C ATOM 847 OG1 THR A 56 -8.165 5.697 -2.537 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.577 5.736 -2.592 1.00 0.00 C ATOM 0 H THR A 56 -8.161 2.336 -3.657 1.00 0.00 H new ATOM 0 HA THR A 56 -9.359 3.618 -1.275 1.00 0.00 H new ATOM 0 HB THR A 56 -9.274 4.881 -4.073 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.807 5.270 -1.731 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.565 6.728 -3.044 1.00 0.00 H new ATOM 0 HG22 THR A 56 -11.451 5.187 -2.943 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.620 5.832 -1.507 1.00 0.00 H new ATOM 856 N GLU A 57 -11.175 2.095 -1.948 1.00 0.00 N ATOM 857 CA GLU A 57 -12.364 1.281 -2.345 1.00 0.00 C ATOM 858 C GLU A 57 -13.603 2.174 -2.459 1.00 0.00 C ATOM 859 O GLU A 57 -14.220 2.430 -1.439 1.00 0.00 O ATOM 860 CB GLU A 57 -12.542 0.260 -1.220 1.00 0.00 C ATOM 861 CG GLU A 57 -13.273 -0.972 -1.759 1.00 0.00 C ATOM 862 CD GLU A 57 -14.148 -1.571 -0.657 1.00 0.00 C ATOM 863 OE1 GLU A 57 -13.615 -1.871 0.398 1.00 0.00 O ATOM 864 OE2 GLU A 57 -15.337 -1.720 -0.887 1.00 0.00 O ATOM 865 OXT GLU A 57 -13.913 2.584 -3.566 1.00 0.00 O ATOM 0 H GLU A 57 -10.946 2.069 -0.954 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.228 0.800 -3.314 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -11.570 -0.027 -0.818 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -13.108 0.702 -0.400 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -13.887 -0.697 -2.616 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.552 -1.712 -2.108 1.00 0.00 H new TER 872 GLU A 57