USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 357 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 30 SER OG : rot 52:sc= 0.0826 USER MOD Set 1.2: A 32 TYR OH : rot 20:sc= 0.997 USER MOD Single : A 2 HIS :FLIP no HD1:sc= -0.0169 F(o=-0.66,f=-0.017) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -173:sc=-0.000626 (180deg=-0.0761) USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0306) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0166 USER MOD Single : A 16 ASN : amide:sc= -0.355 X(o=-0.35,f=-0.82) USER MOD Single : A 22 MET CE :methyl -174:sc= 0 (180deg=-0.047) USER MOD Single : A 24 LYS NZ :NH3+ 169:sc=-0.00382 (180deg=-0.112) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.398 K(o=0.4,f=-5.3!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0.462 K(o=0.46,f=-0.43) USER MOD Single : A 41 THR OG1 : rot -101:sc= 0.112 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0408 USER MOD Single : A 48 ASN : amide:sc= 0.262 X(o=0.26,f=-0.0049) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.205 -11.286 -9.884 1.00 0.00 N ATOM 15 CA HIS A 2 -10.487 -11.656 -8.671 1.00 0.00 C ATOM 16 C HIS A 2 -9.198 -10.836 -8.546 1.00 0.00 C ATOM 17 O HIS A 2 -8.723 -10.262 -9.525 1.00 0.00 O ATOM 18 CB HIS A 2 -10.204 -13.165 -8.680 1.00 0.00 C ATOM 19 CG HIS A 2 -9.913 -13.735 -7.313 1.00 0.00 C ATOM 20 ND1 HIS A 2 -8.778 -13.763 -6.537 1.00 0.00 N flip ATOM 21 CD2 HIS A 2 -10.880 -14.386 -6.562 1.00 0.00 C flip ATOM 22 CE1 HIS A 2 -9.020 -14.414 -5.332 1.00 0.00 C flip ATOM 23 NE2 HIS A 2 -10.305 -14.764 -5.408 1.00 0.00 N flip ATOM 0 HA HIS A 2 -11.101 -11.432 -7.799 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -11.063 -13.684 -9.105 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.355 -13.363 -9.335 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -11.906 -14.558 -6.851 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -8.328 -14.594 -4.523 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -10.798 -15.265 -4.669 1.00 0.00 H new ATOM 31 N LEU A 3 -8.640 -10.791 -7.333 1.00 0.00 N ATOM 32 CA LEU A 3 -7.432 -10.055 -6.996 1.00 0.00 C ATOM 33 C LEU A 3 -6.215 -10.954 -7.211 1.00 0.00 C ATOM 34 O LEU A 3 -5.780 -11.642 -6.288 1.00 0.00 O ATOM 35 CB LEU A 3 -7.514 -9.583 -5.537 1.00 0.00 C ATOM 36 CG LEU A 3 -8.810 -8.836 -5.193 1.00 0.00 C ATOM 37 CD1 LEU A 3 -8.686 -8.291 -3.766 1.00 0.00 C ATOM 38 CD2 LEU A 3 -9.091 -7.695 -6.174 1.00 0.00 C ATOM 0 H LEU A 3 -9.036 -11.286 -6.534 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.334 -9.180 -7.638 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.421 -10.448 -4.881 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.665 -8.932 -5.329 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.647 -9.530 -5.268 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.598 -7.756 -3.501 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.536 -9.118 -3.072 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.836 -7.611 -3.709 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.017 -7.194 -5.893 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.269 -6.980 -6.146 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.188 -8.098 -7.182 1.00 0.00 H new ATOM 50 N VAL A 4 -5.665 -10.951 -8.430 1.00 0.00 N ATOM 51 CA VAL A 4 -4.498 -11.758 -8.769 1.00 0.00 C ATOM 52 C VAL A 4 -3.232 -10.948 -8.491 1.00 0.00 C ATOM 53 O VAL A 4 -3.207 -9.743 -8.723 1.00 0.00 O ATOM 54 CB VAL A 4 -4.593 -12.272 -10.217 1.00 0.00 C ATOM 55 CG1 VAL A 4 -4.443 -11.165 -11.267 1.00 0.00 C ATOM 56 CG2 VAL A 4 -3.543 -13.359 -10.477 1.00 0.00 C ATOM 0 H VAL A 4 -6.018 -10.389 -9.204 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.458 -12.649 -8.143 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.597 -12.685 -10.319 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.520 -11.597 -12.265 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.231 -10.425 -11.130 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.471 -10.685 -11.153 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.628 -13.708 -11.506 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.546 -12.949 -10.314 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.707 -14.194 -9.796 1.00 0.00 H new ATOM 66 N LYS A 5 -2.190 -11.608 -7.976 1.00 0.00 N ATOM 67 CA LYS A 5 -0.951 -10.969 -7.556 1.00 0.00 C ATOM 68 C LYS A 5 -0.293 -10.260 -8.742 1.00 0.00 C ATOM 69 O LYS A 5 -0.221 -10.819 -9.836 1.00 0.00 O ATOM 70 CB LYS A 5 0.012 -12.011 -6.965 1.00 0.00 C ATOM 71 CG LYS A 5 -0.386 -12.545 -5.578 1.00 0.00 C ATOM 72 CD LYS A 5 -1.640 -13.431 -5.514 1.00 0.00 C ATOM 73 CE LYS A 5 -1.533 -14.686 -6.387 1.00 0.00 C ATOM 74 NZ LYS A 5 -2.723 -15.539 -6.238 1.00 0.00 N ATOM 0 H LYS A 5 -2.190 -12.619 -7.839 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.183 -10.230 -6.789 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.084 -12.851 -7.655 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.006 -11.569 -6.897 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.454 -13.114 -5.179 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.537 -11.693 -4.916 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.815 -13.728 -4.480 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.506 -12.849 -5.829 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.418 -14.397 -7.432 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.641 -15.249 -6.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.624 -16.381 -6.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.818 -15.832 -5.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.570 -15.007 -6.524 1.00 0.00 H new ATOM 88 N CYS A 6 0.192 -9.032 -8.519 1.00 0.00 N ATOM 89 CA CYS A 6 0.938 -8.279 -9.519 1.00 0.00 C ATOM 90 C CYS A 6 2.246 -9.004 -9.840 1.00 0.00 C ATOM 91 O CYS A 6 2.917 -9.492 -8.930 1.00 0.00 O ATOM 92 CB CYS A 6 1.235 -6.873 -8.990 1.00 0.00 C ATOM 93 SG CYS A 6 -0.225 -5.869 -8.631 1.00 0.00 S ATOM 0 H CYS A 6 0.074 -8.537 -7.635 1.00 0.00 H new ATOM 0 HA CYS A 6 0.343 -8.199 -10.429 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.830 -6.961 -8.081 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.848 -6.347 -9.722 1.00 0.00 H new ATOM 98 N ALA A 7 2.615 -9.070 -11.126 1.00 0.00 N ATOM 99 CA ALA A 7 3.891 -9.637 -11.550 1.00 0.00 C ATOM 100 C ALA A 7 5.036 -8.773 -11.015 1.00 0.00 C ATOM 101 O ALA A 7 4.807 -7.637 -10.620 1.00 0.00 O ATOM 102 CB ALA A 7 3.938 -9.712 -13.079 1.00 0.00 C ATOM 0 H ALA A 7 2.036 -8.732 -11.895 1.00 0.00 H new ATOM 0 HA ALA A 7 3.998 -10.645 -11.150 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.892 -10.136 -13.393 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.125 -10.343 -13.437 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.831 -8.711 -13.496 1.00 0.00 H new ATOM 108 N GLU A 8 6.268 -9.290 -10.996 1.00 0.00 N ATOM 109 CA GLU A 8 7.425 -8.579 -10.458 1.00 0.00 C ATOM 110 C GLU A 8 7.693 -7.226 -11.128 1.00 0.00 C ATOM 111 O GLU A 8 8.225 -6.319 -10.492 1.00 0.00 O ATOM 112 CB GLU A 8 8.664 -9.474 -10.491 1.00 0.00 C ATOM 113 CG GLU A 8 9.082 -9.884 -11.910 1.00 0.00 C ATOM 114 CD GLU A 8 10.298 -10.803 -11.877 1.00 0.00 C ATOM 115 OE1 GLU A 8 11.424 -10.260 -11.919 1.00 0.00 O ATOM 116 OE2 GLU A 8 10.082 -12.032 -11.807 1.00 0.00 O ATOM 0 H GLU A 8 6.489 -10.218 -11.356 1.00 0.00 H new ATOM 0 HA GLU A 8 7.183 -8.341 -9.422 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.493 -8.952 -10.012 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.471 -10.372 -9.904 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.253 -10.389 -12.405 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.310 -8.994 -12.497 1.00 0.00 H new ATOM 123 N LYS A 9 7.326 -7.081 -12.405 1.00 0.00 N ATOM 124 CA LYS A 9 7.424 -5.818 -13.123 1.00 0.00 C ATOM 125 C LYS A 9 6.467 -4.778 -12.522 1.00 0.00 C ATOM 126 O LYS A 9 6.738 -3.581 -12.577 1.00 0.00 O ATOM 127 CB LYS A 9 7.088 -6.057 -14.601 1.00 0.00 C ATOM 128 CG LYS A 9 8.102 -7.002 -15.262 1.00 0.00 C ATOM 129 CD LYS A 9 7.809 -7.226 -16.752 1.00 0.00 C ATOM 130 CE LYS A 9 6.450 -7.885 -17.030 1.00 0.00 C ATOM 131 NZ LYS A 9 6.294 -9.165 -16.318 1.00 0.00 N ATOM 0 H LYS A 9 6.951 -7.844 -12.968 1.00 0.00 H new ATOM 0 HA LYS A 9 8.439 -5.432 -13.035 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.087 -6.480 -14.684 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.077 -5.105 -15.131 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.105 -6.590 -15.150 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.092 -7.961 -14.744 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.848 -6.266 -17.268 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.597 -7.848 -17.177 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.651 -7.206 -16.731 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.342 -8.052 -18.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.416 -9.629 -16.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.105 -9.781 -16.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.251 -8.990 -15.294 1.00 0.00 H new ATOM 145 N GLU A 10 5.349 -5.251 -11.957 1.00 0.00 N ATOM 146 CA GLU A 10 4.253 -4.460 -11.424 1.00 0.00 C ATOM 147 C GLU A 10 4.199 -4.443 -9.893 1.00 0.00 C ATOM 148 O GLU A 10 3.499 -3.593 -9.348 1.00 0.00 O ATOM 149 CB GLU A 10 2.942 -5.058 -11.934 1.00 0.00 C ATOM 150 CG GLU A 10 2.787 -4.975 -13.456 1.00 0.00 C ATOM 151 CD GLU A 10 1.580 -5.788 -13.917 1.00 0.00 C ATOM 152 OE1 GLU A 10 1.652 -7.031 -13.795 1.00 0.00 O ATOM 153 OE2 GLU A 10 0.607 -5.155 -14.380 1.00 0.00 O ATOM 0 H GLU A 10 5.184 -6.253 -11.858 1.00 0.00 H new ATOM 0 HA GLU A 10 4.407 -3.433 -11.756 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.884 -6.102 -11.627 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.107 -4.540 -11.462 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.669 -3.935 -13.759 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.690 -5.347 -13.940 1.00 0.00 H new ATOM 160 N LYS A 11 4.885 -5.352 -9.181 1.00 0.00 N ATOM 161 CA LYS A 11 4.770 -5.434 -7.726 1.00 0.00 C ATOM 162 C LYS A 11 5.209 -4.135 -7.041 1.00 0.00 C ATOM 163 O LYS A 11 4.784 -3.846 -5.924 1.00 0.00 O ATOM 164 CB LYS A 11 5.517 -6.662 -7.181 1.00 0.00 C ATOM 165 CG LYS A 11 7.041 -6.495 -7.187 1.00 0.00 C ATOM 166 CD LYS A 11 7.729 -7.736 -6.608 1.00 0.00 C ATOM 167 CE LYS A 11 9.248 -7.671 -6.806 1.00 0.00 C ATOM 168 NZ LYS A 11 9.850 -6.531 -6.093 1.00 0.00 N ATOM 0 H LYS A 11 5.521 -6.035 -9.592 1.00 0.00 H new ATOM 0 HA LYS A 11 3.715 -5.564 -7.486 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.184 -6.859 -6.162 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.251 -7.535 -7.778 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.388 -6.324 -8.206 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.317 -5.616 -6.604 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.501 -7.819 -5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.335 -8.631 -7.089 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.699 -8.598 -6.453 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.472 -7.592 -7.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.886 -6.582 -6.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.515 -5.641 -6.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.574 -6.564 -5.091 1.00 0.00 H new ATOM 182 N THR A 12 6.054 -3.354 -7.724 1.00 0.00 N ATOM 183 CA THR A 12 6.591 -2.092 -7.242 1.00 0.00 C ATOM 184 C THR A 12 5.577 -0.950 -7.358 1.00 0.00 C ATOM 185 O THR A 12 5.802 0.111 -6.779 1.00 0.00 O ATOM 186 CB THR A 12 7.860 -1.755 -8.029 1.00 0.00 C ATOM 187 OG1 THR A 12 7.596 -1.791 -9.418 1.00 0.00 O ATOM 188 CG2 THR A 12 8.992 -2.738 -7.712 1.00 0.00 C ATOM 0 H THR A 12 6.389 -3.598 -8.656 1.00 0.00 H new ATOM 0 HA THR A 12 6.824 -2.204 -6.183 1.00 0.00 H new ATOM 0 HB THR A 12 8.173 -0.753 -7.734 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.414 -1.572 -9.912 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.878 -2.470 -8.287 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.224 -2.695 -6.648 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.680 -3.749 -7.975 1.00 0.00 H new ATOM 196 N PHE A 13 4.474 -1.158 -8.094 1.00 0.00 N ATOM 197 CA PHE A 13 3.391 -0.196 -8.262 1.00 0.00 C ATOM 198 C PHE A 13 2.894 0.354 -6.920 1.00 0.00 C ATOM 199 O PHE A 13 2.408 1.479 -6.872 1.00 0.00 O ATOM 200 CB PHE A 13 2.246 -0.849 -9.047 1.00 0.00 C ATOM 201 CG PHE A 13 1.079 0.078 -9.314 1.00 0.00 C ATOM 202 CD1 PHE A 13 1.147 1.011 -10.364 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.067 0.024 -8.500 1.00 0.00 C ATOM 204 CE1 PHE A 13 0.103 1.934 -10.554 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.093 0.969 -8.666 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.008 1.925 -9.693 1.00 0.00 C ATOM 0 H PHE A 13 4.313 -2.028 -8.601 1.00 0.00 H new ATOM 0 HA PHE A 13 3.775 0.656 -8.823 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.633 -1.214 -9.999 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.888 -1.718 -8.494 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.001 1.019 -11.025 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.158 -0.745 -7.747 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.155 2.650 -11.361 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.947 0.961 -8.005 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.796 2.652 -9.820 1.00 0.00 H new ATOM 216 N CYS A 14 3.026 -0.424 -5.839 1.00 0.00 N ATOM 217 CA CYS A 14 2.701 0.001 -4.485 1.00 0.00 C ATOM 218 C CYS A 14 3.895 -0.319 -3.599 1.00 0.00 C ATOM 219 O CYS A 14 4.295 -1.475 -3.477 1.00 0.00 O ATOM 220 CB CYS A 14 1.407 -0.661 -4.016 1.00 0.00 C ATOM 221 SG CYS A 14 -0.057 0.026 -4.834 1.00 0.00 S ATOM 0 H CYS A 14 3.369 -1.383 -5.889 1.00 0.00 H new ATOM 0 HA CYS A 14 2.516 1.074 -4.439 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.459 -1.732 -4.210 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.309 -0.537 -2.938 1.00 0.00 H new ATOM 226 N VAL A 15 4.464 0.731 -3.000 1.00 0.00 N ATOM 227 CA VAL A 15 5.681 0.666 -2.209 1.00 0.00 C ATOM 228 C VAL A 15 5.372 0.430 -0.724 1.00 0.00 C ATOM 229 O VAL A 15 4.232 0.138 -0.362 1.00 0.00 O ATOM 230 CB VAL A 15 6.515 1.933 -2.477 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.832 2.090 -3.970 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.831 3.213 -1.990 1.00 0.00 C ATOM 0 H VAL A 15 4.075 1.672 -3.058 1.00 0.00 H new ATOM 0 HA VAL A 15 6.280 -0.194 -2.509 1.00 0.00 H new ATOM 0 HB VAL A 15 7.436 1.796 -1.910 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.421 2.994 -4.124 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.398 1.225 -4.315 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.902 2.163 -4.534 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.467 4.071 -2.207 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.875 3.332 -2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.662 3.149 -0.915 1.00 0.00 H new ATOM 242 N ASN A 16 6.403 0.540 0.127 1.00 0.00 N ATOM 243 CA ASN A 16 6.340 0.309 1.568 1.00 0.00 C ATOM 244 C ASN A 16 5.694 -1.041 1.892 1.00 0.00 C ATOM 245 O ASN A 16 4.843 -1.138 2.774 1.00 0.00 O ATOM 246 CB ASN A 16 5.658 1.485 2.280 1.00 0.00 C ATOM 247 CG ASN A 16 6.461 2.776 2.136 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.603 2.853 2.583 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.869 3.800 1.521 1.00 0.00 N ATOM 0 H ASN A 16 7.337 0.803 -0.187 1.00 0.00 H new ATOM 0 HA ASN A 16 7.358 0.256 1.953 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.659 1.630 1.868 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.536 1.249 3.337 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.366 4.684 1.409 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.919 3.700 1.162 1.00 0.00 H new ATOM 256 N GLY A 17 6.109 -2.085 1.163 1.00 0.00 N ATOM 257 CA GLY A 17 5.606 -3.439 1.325 1.00 0.00 C ATOM 258 C GLY A 17 4.144 -3.593 0.902 1.00 0.00 C ATOM 259 O GLY A 17 3.490 -4.539 1.338 1.00 0.00 O ATOM 0 H GLY A 17 6.817 -2.002 0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.221 -4.121 0.738 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.709 -3.735 2.369 1.00 0.00 H new ATOM 263 N GLY A 18 3.618 -2.681 0.071 1.00 0.00 N ATOM 264 CA GLY A 18 2.226 -2.719 -0.340 1.00 0.00 C ATOM 265 C GLY A 18 1.936 -3.962 -1.179 1.00 0.00 C ATOM 266 O GLY A 18 2.572 -4.167 -2.213 1.00 0.00 O ATOM 0 H GLY A 18 4.149 -1.906 -0.327 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.583 -2.712 0.540 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.989 -1.824 -0.915 1.00 0.00 H new ATOM 270 N GLU A 19 0.985 -4.793 -0.731 1.00 0.00 N ATOM 271 CA GLU A 19 0.681 -6.066 -1.370 1.00 0.00 C ATOM 272 C GLU A 19 -0.198 -5.802 -2.592 1.00 0.00 C ATOM 273 O GLU A 19 -1.418 -5.721 -2.483 1.00 0.00 O ATOM 274 CB GLU A 19 0.016 -7.015 -0.364 1.00 0.00 C ATOM 275 CG GLU A 19 0.936 -7.297 0.833 1.00 0.00 C ATOM 276 CD GLU A 19 0.242 -8.138 1.901 1.00 0.00 C ATOM 277 OE1 GLU A 19 -0.353 -9.170 1.520 1.00 0.00 O ATOM 278 OE2 GLU A 19 0.320 -7.733 3.082 1.00 0.00 O ATOM 0 H GLU A 19 0.408 -4.595 0.086 1.00 0.00 H new ATOM 0 HA GLU A 19 1.595 -6.555 -1.707 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.918 -6.578 -0.012 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.238 -7.953 -0.859 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.831 -7.815 0.488 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.262 -6.353 1.270 1.00 0.00 H new ATOM 285 N CYS A 20 0.446 -5.653 -3.752 1.00 0.00 N ATOM 286 CA CYS A 20 -0.175 -5.290 -5.015 1.00 0.00 C ATOM 287 C CYS A 20 -0.955 -6.454 -5.627 1.00 0.00 C ATOM 288 O CYS A 20 -0.417 -7.552 -5.772 1.00 0.00 O ATOM 289 CB CYS A 20 0.943 -4.826 -5.963 1.00 0.00 C ATOM 290 SG CYS A 20 0.512 -4.238 -7.628 1.00 0.00 S ATOM 0 H CYS A 20 1.454 -5.789 -3.834 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.899 -4.493 -4.849 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.485 -4.023 -5.462 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.639 -5.656 -6.079 1.00 0.00 H new ATOM 295 N PHE A 21 -2.218 -6.196 -5.996 1.00 0.00 N ATOM 296 CA PHE A 21 -3.075 -7.131 -6.714 1.00 0.00 C ATOM 297 C PHE A 21 -3.710 -6.392 -7.890 1.00 0.00 C ATOM 298 O PHE A 21 -3.678 -5.163 -7.953 1.00 0.00 O ATOM 299 CB PHE A 21 -4.170 -7.744 -5.838 1.00 0.00 C ATOM 300 CG PHE A 21 -3.675 -8.477 -4.612 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.493 -7.780 -3.407 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.402 -9.855 -4.674 1.00 0.00 C ATOM 303 CE1 PHE A 21 -3.003 -8.452 -2.275 1.00 0.00 C ATOM 304 CE2 PHE A 21 -2.966 -10.538 -3.527 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.754 -9.833 -2.329 1.00 0.00 C ATOM 0 H PHE A 21 -2.677 -5.307 -5.795 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.453 -7.960 -7.052 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.846 -6.950 -5.520 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.754 -8.436 -6.445 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.730 -6.728 -3.350 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.528 -10.389 -5.605 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.818 -7.906 -1.362 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.794 -11.603 -3.565 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.400 -10.353 -1.451 1.00 0.00 H new ATOM 315 N MET A 22 -4.282 -7.163 -8.819 1.00 0.00 N ATOM 316 CA MET A 22 -4.874 -6.682 -10.052 1.00 0.00 C ATOM 317 C MET A 22 -6.283 -7.251 -10.165 1.00 0.00 C ATOM 318 O MET A 22 -6.471 -8.460 -10.038 1.00 0.00 O ATOM 319 CB MET A 22 -4.027 -7.118 -11.254 1.00 0.00 C ATOM 320 CG MET A 22 -2.555 -6.733 -11.089 1.00 0.00 C ATOM 321 SD MET A 22 -1.518 -6.960 -12.556 1.00 0.00 S ATOM 322 CE MET A 22 -1.637 -8.754 -12.775 1.00 0.00 C ATOM 0 H MET A 22 -4.343 -8.176 -8.721 1.00 0.00 H new ATOM 0 HA MET A 22 -4.913 -5.593 -10.044 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.107 -8.198 -11.381 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.422 -6.660 -12.161 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.503 -5.687 -10.788 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.133 -7.321 -10.274 1.00 0.00 H new ATOM 0 HE1 MET A 22 -0.967 -9.068 -13.575 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.355 -9.253 -11.848 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.661 -9.022 -13.034 1.00 0.00 H new ATOM 332 N VAL A 23 -7.263 -6.377 -10.405 1.00 0.00 N ATOM 333 CA VAL A 23 -8.641 -6.756 -10.650 1.00 0.00 C ATOM 334 C VAL A 23 -8.713 -7.141 -12.127 1.00 0.00 C ATOM 335 O VAL A 23 -8.914 -6.282 -12.985 1.00 0.00 O ATOM 336 CB VAL A 23 -9.593 -5.598 -10.297 1.00 0.00 C ATOM 337 CG1 VAL A 23 -11.040 -6.095 -10.360 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.326 -5.040 -8.893 1.00 0.00 C ATOM 0 H VAL A 23 -7.110 -5.369 -10.433 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.954 -7.593 -10.025 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.422 -4.800 -11.019 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.717 -5.278 -10.111 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.258 -6.453 -11.366 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.176 -6.909 -9.648 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.020 -4.226 -8.687 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.464 -5.830 -8.155 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.303 -4.667 -8.838 1.00 0.00 H new ATOM 348 N LYS A 24 -8.537 -8.434 -12.422 1.00 0.00 N ATOM 349 CA LYS A 24 -8.463 -8.966 -13.785 1.00 0.00 C ATOM 350 C LYS A 24 -9.843 -9.139 -14.433 1.00 0.00 C ATOM 351 O LYS A 24 -10.109 -10.117 -15.129 1.00 0.00 O ATOM 352 CB LYS A 24 -7.568 -10.221 -13.841 1.00 0.00 C ATOM 353 CG LYS A 24 -7.759 -11.232 -12.701 1.00 0.00 C ATOM 354 CD LYS A 24 -9.152 -11.860 -12.602 1.00 0.00 C ATOM 355 CE LYS A 24 -9.438 -12.885 -13.706 1.00 0.00 C ATOM 356 NZ LYS A 24 -8.610 -14.095 -13.561 1.00 0.00 N ATOM 0 H LYS A 24 -8.440 -9.153 -11.705 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.973 -8.220 -14.410 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.749 -10.731 -14.787 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.526 -9.901 -13.846 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.027 -12.031 -12.821 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.536 -10.735 -11.757 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.256 -12.344 -11.631 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.902 -11.071 -12.646 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.492 -13.161 -13.680 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.251 -12.432 -14.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.958 -14.833 -14.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.622 -13.870 -13.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.664 -14.437 -12.580 1.00 0.00 H new ATOM 370 N ASP A 25 -10.721 -8.159 -14.212 1.00 0.00 N ATOM 371 CA ASP A 25 -12.036 -8.082 -14.825 1.00 0.00 C ATOM 372 C ASP A 25 -11.885 -7.861 -16.333 1.00 0.00 C ATOM 373 O ASP A 25 -10.948 -7.205 -16.782 1.00 0.00 O ATOM 374 CB ASP A 25 -12.842 -6.955 -14.170 1.00 0.00 C ATOM 375 CG ASP A 25 -14.229 -6.818 -14.792 1.00 0.00 C ATOM 376 OD1 ASP A 25 -15.122 -7.580 -14.363 1.00 0.00 O ATOM 377 OD2 ASP A 25 -14.369 -5.963 -15.693 1.00 0.00 O ATOM 0 H ASP A 25 -10.526 -7.379 -13.584 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.576 -9.016 -14.672 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.940 -7.151 -13.102 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.302 -6.014 -14.274 1.00 0.00 H new ATOM 382 N LEU A 26 -12.818 -8.419 -17.110 1.00 0.00 N ATOM 383 CA LEU A 26 -12.794 -8.413 -18.567 1.00 0.00 C ATOM 384 C LEU A 26 -12.805 -7.001 -19.169 1.00 0.00 C ATOM 385 O LEU A 26 -12.287 -6.810 -20.267 1.00 0.00 O ATOM 386 CB LEU A 26 -13.993 -9.238 -19.064 1.00 0.00 C ATOM 387 CG LEU A 26 -14.095 -9.391 -20.593 1.00 0.00 C ATOM 388 CD1 LEU A 26 -12.867 -10.092 -21.188 1.00 0.00 C ATOM 389 CD2 LEU A 26 -15.350 -10.203 -20.930 1.00 0.00 C ATOM 0 H LEU A 26 -13.632 -8.900 -16.727 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.855 -8.856 -18.899 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.940 -10.231 -18.618 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.909 -8.774 -18.699 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.149 -8.392 -21.026 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.985 -10.177 -22.268 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -11.972 -9.510 -20.965 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.770 -11.087 -20.754 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.431 -10.316 -22.011 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -15.282 -11.187 -20.466 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -16.231 -9.684 -20.553 1.00 0.00 H new ATOM 401 N SER A 27 -13.367 -6.010 -18.464 1.00 0.00 N ATOM 402 CA SER A 27 -13.540 -4.659 -18.990 1.00 0.00 C ATOM 403 C SER A 27 -12.348 -3.734 -18.731 1.00 0.00 C ATOM 404 O SER A 27 -12.517 -2.515 -18.733 1.00 0.00 O ATOM 405 CB SER A 27 -14.822 -4.058 -18.397 1.00 0.00 C ATOM 406 OG SER A 27 -15.917 -4.931 -18.581 1.00 0.00 O ATOM 0 H SER A 27 -13.713 -6.128 -17.512 1.00 0.00 H new ATOM 0 HA SER A 27 -13.613 -4.742 -20.074 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.680 -3.864 -17.334 1.00 0.00 H new ATOM 0 HB3 SER A 27 -15.032 -3.099 -18.870 1.00 0.00 H new ATOM 0 HG SER A 27 -16.723 -4.530 -18.195 1.00 0.00 H new ATOM 412 N ASN A 28 -11.147 -4.285 -18.518 1.00 0.00 N ATOM 413 CA ASN A 28 -9.954 -3.509 -18.215 1.00 0.00 C ATOM 414 C ASN A 28 -8.715 -4.410 -18.263 1.00 0.00 C ATOM 415 O ASN A 28 -8.839 -5.620 -18.081 1.00 0.00 O ATOM 416 CB ASN A 28 -10.104 -2.871 -16.827 1.00 0.00 C ATOM 417 CG ASN A 28 -10.650 -3.863 -15.801 1.00 0.00 C ATOM 418 OD1 ASN A 28 -11.829 -3.813 -15.458 1.00 0.00 O ATOM 419 ND2 ASN A 28 -9.802 -4.766 -15.312 1.00 0.00 N ATOM 0 H ASN A 28 -10.982 -5.291 -18.553 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.832 -2.721 -18.958 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.136 -2.498 -16.492 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.771 -2.012 -16.892 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.124 -5.450 -14.627 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.831 -4.774 -15.623 1.00 0.00 H new ATOM 426 N PRO A 29 -7.517 -3.847 -18.496 1.00 0.00 N ATOM 427 CA PRO A 29 -6.279 -4.608 -18.519 1.00 0.00 C ATOM 428 C PRO A 29 -5.898 -5.095 -17.116 1.00 0.00 C ATOM 429 O PRO A 29 -5.773 -6.299 -16.904 1.00 0.00 O ATOM 430 CB PRO A 29 -5.229 -3.676 -19.131 1.00 0.00 C ATOM 431 CG PRO A 29 -5.757 -2.271 -18.841 1.00 0.00 C ATOM 432 CD PRO A 29 -7.276 -2.454 -18.844 1.00 0.00 C ATOM 0 HA PRO A 29 -6.371 -5.518 -19.112 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.248 -3.833 -18.682 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.121 -3.847 -20.202 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.399 -1.898 -17.881 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.437 -1.557 -19.600 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.750 -1.785 -18.125 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -7.695 -2.219 -19.823 1.00 0.00 H new ATOM 440 N SER A 30 -5.705 -4.171 -16.164 1.00 0.00 N ATOM 441 CA SER A 30 -5.236 -4.491 -14.821 1.00 0.00 C ATOM 442 C SER A 30 -5.410 -3.292 -13.886 1.00 0.00 C ATOM 443 O SER A 30 -4.447 -2.589 -13.581 1.00 0.00 O ATOM 444 CB SER A 30 -3.773 -4.967 -14.863 1.00 0.00 C ATOM 445 OG SER A 30 -2.959 -4.078 -15.602 1.00 0.00 O ATOM 0 H SER A 30 -5.873 -3.176 -16.312 1.00 0.00 H new ATOM 0 HA SER A 30 -5.841 -5.306 -14.425 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.389 -5.054 -13.847 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.725 -5.961 -15.308 1.00 0.00 H new ATOM 0 HG SER A 30 -3.083 -3.166 -15.267 1.00 0.00 H new ATOM 451 N ARG A 31 -6.643 -3.061 -13.417 1.00 0.00 N ATOM 452 CA ARG A 31 -6.921 -2.026 -12.429 1.00 0.00 C ATOM 453 C ARG A 31 -6.288 -2.500 -11.124 1.00 0.00 C ATOM 454 O ARG A 31 -6.536 -3.627 -10.704 1.00 0.00 O ATOM 455 CB ARG A 31 -8.431 -1.806 -12.277 1.00 0.00 C ATOM 456 CG ARG A 31 -9.042 -1.355 -13.607 1.00 0.00 C ATOM 457 CD ARG A 31 -10.532 -1.012 -13.515 1.00 0.00 C ATOM 458 NE ARG A 31 -11.358 -2.164 -13.130 1.00 0.00 N ATOM 459 CZ ARG A 31 -11.803 -2.466 -11.901 1.00 0.00 C ATOM 460 NH1 ARG A 31 -11.413 -1.770 -10.823 1.00 0.00 N ATOM 461 NH2 ARG A 31 -12.658 -3.487 -11.758 1.00 0.00 N ATOM 0 H ARG A 31 -7.466 -3.585 -13.713 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.506 -1.065 -12.732 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.908 -2.728 -11.945 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.620 -1.055 -11.510 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.499 -0.482 -13.969 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.905 -2.144 -14.346 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.672 -0.211 -12.789 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.873 -0.632 -14.478 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.622 -2.804 -13.879 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.763 -0.991 -10.927 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.766 -2.020 -9.899 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.959 -4.019 -12.575 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.008 -3.733 -10.832 1.00 0.00 H new ATOM 475 N TYR A 32 -5.479 -1.657 -10.479 1.00 0.00 N ATOM 476 CA TYR A 32 -4.730 -2.063 -9.302 1.00 0.00 C ATOM 477 C TYR A 32 -5.512 -1.859 -8.011 1.00 0.00 C ATOM 478 O TYR A 32 -6.218 -0.866 -7.844 1.00 0.00 O ATOM 479 CB TYR A 32 -3.410 -1.295 -9.262 1.00 0.00 C ATOM 480 CG TYR A 32 -2.514 -1.612 -10.440 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.821 -2.834 -10.477 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.385 -0.701 -11.505 1.00 0.00 C ATOM 483 CE1 TYR A 32 -1.016 -3.156 -11.581 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.554 -1.009 -12.595 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.879 -2.240 -12.640 1.00 0.00 C ATOM 486 OH TYR A 32 -0.096 -2.538 -13.716 1.00 0.00 O ATOM 0 H TYR A 32 -5.330 -0.687 -10.758 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.537 -3.133 -9.376 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.617 -0.225 -9.246 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.884 -1.532 -8.337 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.908 -3.527 -9.654 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.925 0.234 -11.484 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.503 -4.105 -11.617 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.434 -0.298 -13.399 1.00 0.00 H new ATOM 0 HH TYR A 32 0.044 -3.507 -13.760 1.00 0.00 H new ATOM 496 N LEU A 33 -5.356 -2.828 -7.103 1.00 0.00 N ATOM 497 CA LEU A 33 -5.906 -2.821 -5.758 1.00 0.00 C ATOM 498 C LEU A 33 -4.801 -3.356 -4.853 1.00 0.00 C ATOM 499 O LEU A 33 -4.472 -4.539 -4.909 1.00 0.00 O ATOM 500 CB LEU A 33 -7.188 -3.667 -5.708 1.00 0.00 C ATOM 501 CG LEU A 33 -8.013 -3.467 -4.422 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.385 -4.125 -4.599 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.349 -4.057 -3.170 1.00 0.00 C ATOM 0 H LEU A 33 -4.818 -3.672 -7.301 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.201 -1.825 -5.429 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.809 -3.421 -6.569 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.921 -4.720 -5.798 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.095 -2.391 -4.269 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.974 -3.987 -3.692 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.903 -3.666 -5.441 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.256 -5.190 -4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.985 -3.879 -2.303 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.209 -5.130 -3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.381 -3.581 -3.013 1.00 0.00 H new ATOM 515 N CYS A 34 -4.215 -2.472 -4.039 1.00 0.00 N ATOM 516 CA CYS A 34 -3.080 -2.790 -3.193 1.00 0.00 C ATOM 517 C CYS A 34 -3.509 -2.882 -1.734 1.00 0.00 C ATOM 518 O CYS A 34 -4.005 -1.904 -1.175 1.00 0.00 O ATOM 519 CB CYS A 34 -2.008 -1.712 -3.353 1.00 0.00 C ATOM 520 SG CYS A 34 -1.312 -1.576 -5.014 1.00 0.00 S ATOM 0 H CYS A 34 -4.527 -1.504 -3.954 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.675 -3.756 -3.495 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.436 -0.749 -3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.199 -1.917 -2.651 1.00 0.00 H new ATOM 525 N LYS A 35 -3.310 -4.053 -1.119 1.00 0.00 N ATOM 526 CA LYS A 35 -3.557 -4.253 0.299 1.00 0.00 C ATOM 527 C LYS A 35 -2.311 -3.724 1.008 1.00 0.00 C ATOM 528 O LYS A 35 -1.394 -4.473 1.343 1.00 0.00 O ATOM 529 CB LYS A 35 -3.853 -5.727 0.604 1.00 0.00 C ATOM 530 CG LYS A 35 -5.073 -6.211 -0.189 1.00 0.00 C ATOM 531 CD LYS A 35 -5.459 -7.633 0.224 1.00 0.00 C ATOM 532 CE LYS A 35 -6.517 -8.189 -0.734 1.00 0.00 C ATOM 533 NZ LYS A 35 -6.901 -9.562 -0.368 1.00 0.00 N ATOM 0 H LYS A 35 -2.972 -4.887 -1.599 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.442 -3.720 0.648 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.985 -6.337 0.353 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.034 -5.853 1.671 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.913 -5.537 -0.020 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.853 -6.184 -1.256 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.578 -8.274 0.217 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.845 -7.632 1.244 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.398 -7.547 -0.719 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.130 -8.177 -1.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.619 -9.911 -1.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.064 -10.178 -0.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.292 -9.568 0.596 1.00 0.00 H new ATOM 547 N CYS A 36 -2.278 -2.401 1.195 1.00 0.00 N ATOM 548 CA CYS A 36 -1.131 -1.703 1.747 1.00 0.00 C ATOM 549 C CYS A 36 -0.974 -1.945 3.243 1.00 0.00 C ATOM 550 O CYS A 36 -1.914 -2.354 3.923 1.00 0.00 O ATOM 551 CB CYS A 36 -1.188 -0.219 1.389 1.00 0.00 C ATOM 552 SG CYS A 36 -1.055 0.057 -0.395 1.00 0.00 S ATOM 0 H CYS A 36 -3.058 -1.786 0.963 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.231 -2.115 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.124 0.205 1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.381 0.307 1.898 1.00 0.00 H new ATOM 557 N GLN A 37 0.241 -1.697 3.741 1.00 0.00 N ATOM 558 CA GLN A 37 0.593 -1.948 5.127 1.00 0.00 C ATOM 559 C GLN A 37 -0.140 -0.948 6.025 1.00 0.00 C ATOM 560 O GLN A 37 -0.421 0.168 5.586 1.00 0.00 O ATOM 561 CB GLN A 37 2.120 -1.872 5.290 1.00 0.00 C ATOM 562 CG GLN A 37 2.845 -2.956 4.476 1.00 0.00 C ATOM 563 CD GLN A 37 2.400 -4.372 4.845 1.00 0.00 C ATOM 564 OE1 GLN A 37 2.215 -4.684 6.019 1.00 0.00 O ATOM 565 NE2 GLN A 37 2.219 -5.235 3.843 1.00 0.00 N ATOM 0 H GLN A 37 1.006 -1.315 3.185 1.00 0.00 H new ATOM 0 HA GLN A 37 0.282 -2.949 5.427 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.469 -0.889 4.975 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.377 -1.978 6.344 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.664 -2.788 3.414 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.920 -2.865 4.634 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.382 -4.940 2.880 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.917 -6.189 4.040 1.00 0.00 H new ATOM 574 N PRO A 38 -0.476 -1.333 7.268 1.00 0.00 N ATOM 575 CA PRO A 38 -1.264 -0.510 8.169 1.00 0.00 C ATOM 576 C PRO A 38 -0.509 0.767 8.532 1.00 0.00 C ATOM 577 O PRO A 38 0.451 0.736 9.299 1.00 0.00 O ATOM 578 CB PRO A 38 -1.564 -1.387 9.388 1.00 0.00 C ATOM 579 CG PRO A 38 -0.434 -2.416 9.379 1.00 0.00 C ATOM 580 CD PRO A 38 -0.166 -2.611 7.888 1.00 0.00 C ATOM 0 HA PRO A 38 -2.195 -0.175 7.711 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.568 -0.805 10.309 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.541 -1.864 9.308 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.449 -2.052 9.904 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.731 -3.347 9.862 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.872 -2.893 7.709 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.788 -3.407 7.478 1.00 0.00 H new ATOM 588 N GLY A 39 -0.969 1.886 7.964 1.00 0.00 N ATOM 589 CA GLY A 39 -0.465 3.219 8.226 1.00 0.00 C ATOM 590 C GLY A 39 0.204 3.843 7.001 1.00 0.00 C ATOM 591 O GLY A 39 1.235 4.497 7.150 1.00 0.00 O ATOM 0 H GLY A 39 -1.731 1.878 7.286 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.286 3.857 8.552 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.252 3.178 9.046 1.00 0.00 H new ATOM 595 N PHE A 40 -0.389 3.676 5.807 1.00 0.00 N ATOM 596 CA PHE A 40 0.079 4.310 4.577 1.00 0.00 C ATOM 597 C PHE A 40 -1.077 4.877 3.758 1.00 0.00 C ATOM 598 O PHE A 40 -2.219 4.435 3.879 1.00 0.00 O ATOM 599 CB PHE A 40 0.925 3.341 3.738 1.00 0.00 C ATOM 600 CG PHE A 40 2.328 3.171 4.277 1.00 0.00 C ATOM 601 CD1 PHE A 40 2.604 2.195 5.252 1.00 0.00 C ATOM 602 CD2 PHE A 40 3.358 4.015 3.821 1.00 0.00 C ATOM 603 CE1 PHE A 40 3.878 2.129 5.840 1.00 0.00 C ATOM 604 CE2 PHE A 40 4.614 3.987 4.450 1.00 0.00 C ATOM 605 CZ PHE A 40 4.875 3.045 5.460 1.00 0.00 C ATOM 0 H PHE A 40 -1.214 3.091 5.674 1.00 0.00 H new ATOM 0 HA PHE A 40 0.715 5.146 4.868 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.432 2.369 3.707 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.976 3.705 2.712 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.836 1.496 5.549 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.183 4.682 2.990 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.092 1.375 6.583 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.380 4.690 4.157 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.840 3.025 5.944 1.00 0.00 H new ATOM 615 N THR A 41 -0.747 5.868 2.921 1.00 0.00 N ATOM 616 CA THR A 41 -1.648 6.541 2.004 1.00 0.00 C ATOM 617 C THR A 41 -0.861 7.082 0.807 1.00 0.00 C ATOM 618 O THR A 41 0.367 6.978 0.738 1.00 0.00 O ATOM 619 CB THR A 41 -2.439 7.644 2.732 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.552 8.031 1.953 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.587 8.885 3.031 1.00 0.00 C ATOM 0 H THR A 41 0.204 6.233 2.870 1.00 0.00 H new ATOM 0 HA THR A 41 -2.380 5.828 1.624 1.00 0.00 H new ATOM 0 HB THR A 41 -2.761 7.223 3.684 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.351 8.871 1.489 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.196 9.629 3.545 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.746 8.605 3.665 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.214 9.304 2.096 1.00 0.00 H new ATOM 629 N GLY A 42 -1.603 7.669 -0.134 1.00 0.00 N ATOM 630 CA GLY A 42 -1.101 8.155 -1.407 1.00 0.00 C ATOM 631 C GLY A 42 -1.407 7.122 -2.489 1.00 0.00 C ATOM 632 O GLY A 42 -1.700 5.966 -2.183 1.00 0.00 O ATOM 0 H GLY A 42 -2.605 7.821 -0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.566 9.109 -1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.027 8.330 -1.346 1.00 0.00 H new ATOM 636 N ALA A 43 -1.341 7.548 -3.756 1.00 0.00 N ATOM 637 CA ALA A 43 -1.687 6.737 -4.919 1.00 0.00 C ATOM 638 C ALA A 43 -1.004 5.366 -4.906 1.00 0.00 C ATOM 639 O ALA A 43 -1.630 4.367 -5.254 1.00 0.00 O ATOM 640 CB ALA A 43 -1.325 7.503 -6.195 1.00 0.00 C ATOM 0 H ALA A 43 -1.037 8.490 -4.002 1.00 0.00 H new ATOM 0 HA ALA A 43 -2.760 6.549 -4.887 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.582 6.901 -7.066 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.880 8.441 -6.226 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.256 7.713 -6.202 1.00 0.00 H new ATOM 646 N ARG A 44 0.272 5.332 -4.504 1.00 0.00 N ATOM 647 CA ARG A 44 1.096 4.132 -4.474 1.00 0.00 C ATOM 648 C ARG A 44 1.517 3.774 -3.039 1.00 0.00 C ATOM 649 O ARG A 44 2.515 3.079 -2.861 1.00 0.00 O ATOM 650 CB ARG A 44 2.310 4.362 -5.389 1.00 0.00 C ATOM 651 CG ARG A 44 1.891 4.591 -6.850 1.00 0.00 C ATOM 652 CD ARG A 44 3.109 4.830 -7.749 1.00 0.00 C ATOM 653 NE ARG A 44 4.050 3.703 -7.710 1.00 0.00 N ATOM 654 CZ ARG A 44 5.216 3.662 -8.374 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.594 4.681 -9.159 1.00 0.00 N ATOM 656 NH2 ARG A 44 6.013 2.594 -8.252 1.00 0.00 N ATOM 0 H ARG A 44 0.767 6.164 -4.183 1.00 0.00 H new ATOM 0 HA ARG A 44 0.524 3.279 -4.839 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.874 5.224 -5.034 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.975 3.500 -5.333 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.335 3.726 -7.211 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.220 5.448 -6.908 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.777 4.990 -8.775 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.620 5.740 -7.434 1.00 0.00 H new ATOM 0 HE ARG A 44 3.800 2.896 -7.139 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.993 5.499 -9.257 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.482 4.638 -9.658 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.734 1.815 -7.656 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.900 2.559 -8.755 1.00 0.00 H new ATOM 670 N CYS A 45 0.769 4.233 -2.020 1.00 0.00 N ATOM 671 CA CYS A 45 1.048 3.968 -0.607 1.00 0.00 C ATOM 672 C CYS A 45 2.479 4.379 -0.251 1.00 0.00 C ATOM 673 O CYS A 45 3.240 3.594 0.310 1.00 0.00 O ATOM 674 CB CYS A 45 0.733 2.507 -0.273 1.00 0.00 C ATOM 675 SG CYS A 45 -1.003 2.089 -0.580 1.00 0.00 S ATOM 0 H CYS A 45 -0.061 4.809 -2.164 1.00 0.00 H new ATOM 0 HA CYS A 45 0.395 4.579 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.372 1.855 -0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.970 2.317 0.774 1.00 0.00 H new ATOM 680 N THR A 46 2.829 5.623 -0.595 1.00 0.00 N ATOM 681 CA THR A 46 4.156 6.204 -0.462 1.00 0.00 C ATOM 682 C THR A 46 4.303 6.913 0.879 1.00 0.00 C ATOM 683 O THR A 46 5.304 6.737 1.572 1.00 0.00 O ATOM 684 CB THR A 46 4.368 7.210 -1.604 1.00 0.00 C ATOM 685 OG1 THR A 46 3.231 8.045 -1.732 1.00 0.00 O ATOM 686 CG2 THR A 46 4.606 6.493 -2.933 1.00 0.00 C ATOM 0 H THR A 46 2.156 6.279 -0.993 1.00 0.00 H new ATOM 0 HA THR A 46 4.902 5.411 -0.512 1.00 0.00 H new ATOM 0 HB THR A 46 5.247 7.808 -1.362 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.375 8.684 -2.461 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.753 7.230 -3.723 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.493 5.865 -2.854 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.742 5.873 -3.172 1.00 0.00 H new ATOM 694 N GLU A 47 3.300 7.725 1.226 1.00 0.00 N ATOM 695 CA GLU A 47 3.310 8.570 2.402 1.00 0.00 C ATOM 696 C GLU A 47 2.728 7.804 3.580 1.00 0.00 C ATOM 697 O GLU A 47 1.634 7.258 3.476 1.00 0.00 O ATOM 698 CB GLU A 47 2.487 9.825 2.082 1.00 0.00 C ATOM 699 CG GLU A 47 2.313 10.765 3.278 1.00 0.00 C ATOM 700 CD GLU A 47 3.646 11.304 3.792 1.00 0.00 C ATOM 701 OE1 GLU A 47 4.262 10.610 4.630 1.00 0.00 O ATOM 702 OE2 GLU A 47 4.029 12.402 3.333 1.00 0.00 O ATOM 0 H GLU A 47 2.444 7.808 0.678 1.00 0.00 H new ATOM 0 HA GLU A 47 4.324 8.865 2.672 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.970 10.369 1.270 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.504 9.522 1.722 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.673 11.599 2.991 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.804 10.235 4.083 1.00 0.00 H new ATOM 709 N ASN A 48 3.452 7.769 4.702 1.00 0.00 N ATOM 710 CA ASN A 48 2.941 7.165 5.916 1.00 0.00 C ATOM 711 C ASN A 48 1.963 8.138 6.575 1.00 0.00 C ATOM 712 O ASN A 48 2.227 9.339 6.628 1.00 0.00 O ATOM 713 CB ASN A 48 4.083 6.762 6.860 1.00 0.00 C ATOM 714 CG ASN A 48 4.759 7.947 7.548 1.00 0.00 C ATOM 715 OD1 ASN A 48 5.753 8.472 7.055 1.00 0.00 O ATOM 716 ND2 ASN A 48 4.223 8.363 8.698 1.00 0.00 N ATOM 0 H ASN A 48 4.393 8.154 4.786 1.00 0.00 H new ATOM 0 HA ASN A 48 2.409 6.245 5.674 1.00 0.00 H new ATOM 0 HB2 ASN A 48 3.692 6.086 7.621 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.831 6.207 6.294 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.641 9.146 9.202 1.00 0.00 H new ATOM 0 HD22 ASN A 48 3.396 7.898 9.073 1.00 0.00 H new ATOM 723 N VAL A 49 0.831 7.630 7.069 1.00 0.00 N ATOM 724 CA VAL A 49 -0.117 8.439 7.829 1.00 0.00 C ATOM 725 C VAL A 49 0.429 8.535 9.265 1.00 0.00 C ATOM 726 O VAL A 49 1.404 7.847 9.572 1.00 0.00 O ATOM 727 CB VAL A 49 -1.540 7.853 7.720 1.00 0.00 C ATOM 728 CG1 VAL A 49 -2.181 8.262 6.391 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.591 6.339 7.843 1.00 0.00 C ATOM 0 H VAL A 49 0.550 6.656 6.954 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.212 9.450 7.433 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.094 8.264 8.564 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.185 7.842 6.327 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.238 9.349 6.334 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -1.577 7.887 5.565 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.624 6.002 7.756 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.995 5.889 7.049 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.191 6.039 8.812 1.00 0.00 H new