USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.0511 (180deg=-1.97!) USER MOD Single : A 2 LYS NZ :NH3+ 170:sc= 0.122 (180deg=-0.0844) USER MOD Single : A 3 LYS NZ :NH3+ 164:sc= -0.758 (180deg=-1.52!) USER MOD Single : A 4 LYS NZ :NH3+ -133:sc= -0.597 (180deg=-3.39!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.11 USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= -3.2! (180deg=-3.45!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0862 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.736 X(o=-0.74,f=-0.24!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.914 -9.294 -20.214 1.00 0.00 N ATOM 2 CA GLY A 1 -8.040 -7.809 -20.188 1.00 0.00 C ATOM 3 C GLY A 1 -8.539 -7.363 -18.817 1.00 0.00 C ATOM 4 O GLY A 1 -8.555 -8.146 -17.867 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.908 -9.557 -20.243 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.352 -9.695 -19.360 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.394 -9.668 -21.057 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.076 -7.348 -20.403 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.731 -7.479 -20.963 1.00 0.00 H new ATOM 7 N LYS A 2 -8.945 -6.101 -18.723 1.00 0.00 N ATOM 8 CA LYS A 2 -9.443 -5.560 -17.462 1.00 0.00 C ATOM 9 C LYS A 2 -10.946 -5.785 -17.337 1.00 0.00 C ATOM 10 O LYS A 2 -11.530 -5.575 -16.273 1.00 0.00 O ATOM 11 CB LYS A 2 -9.143 -4.062 -17.384 1.00 0.00 C ATOM 12 CG LYS A 2 -9.832 -3.468 -16.154 1.00 0.00 C ATOM 13 CD LYS A 2 -9.096 -2.199 -15.719 1.00 0.00 C ATOM 14 CE LYS A 2 -9.974 -1.404 -14.751 1.00 0.00 C ATOM 15 NZ LYS A 2 -10.187 -2.199 -13.508 1.00 0.00 N ATOM 0 H LYS A 2 -8.940 -5.438 -19.498 1.00 0.00 H new ATOM 0 HA LYS A 2 -8.941 -6.076 -16.644 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.067 -3.898 -17.326 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.493 -3.562 -18.287 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.872 -3.237 -16.383 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.838 -4.194 -15.341 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.152 -2.460 -15.240 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.854 -1.590 -16.590 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.500 -0.453 -14.510 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.932 -1.174 -15.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.636 -1.601 -12.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.802 -3.011 -13.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.271 -2.541 -13.153 1.00 0.00 H new ATOM 29 N LYS A 3 -11.570 -6.209 -18.431 1.00 0.00 N ATOM 30 CA LYS A 3 -13.005 -6.458 -18.429 1.00 0.00 C ATOM 31 C LYS A 3 -13.742 -5.313 -17.742 1.00 0.00 C ATOM 32 O LYS A 3 -13.811 -4.199 -18.266 1.00 0.00 O ATOM 33 CB LYS A 3 -13.304 -7.778 -17.709 1.00 0.00 C ATOM 34 CG LYS A 3 -12.991 -8.951 -18.641 1.00 0.00 C ATOM 35 CD LYS A 3 -11.553 -8.835 -19.151 1.00 0.00 C ATOM 36 CE LYS A 3 -11.096 -10.186 -19.706 1.00 0.00 C ATOM 37 NZ LYS A 3 -12.287 -11.017 -20.043 1.00 0.00 N ATOM 0 H LYS A 3 -11.108 -6.386 -19.323 1.00 0.00 H new ATOM 0 HA LYS A 3 -13.350 -6.526 -19.461 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.706 -7.852 -16.800 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.350 -7.810 -17.406 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.124 -9.894 -18.111 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.686 -8.956 -19.481 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.492 -8.072 -19.927 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.894 -8.521 -18.342 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.481 -10.037 -20.594 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.476 -10.701 -18.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.998 -11.804 -20.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.704 -11.396 -19.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.990 -10.431 -20.537 1.00 0.00 H new ATOM 51 N LYS A 4 -14.295 -5.599 -16.573 1.00 0.00 N ATOM 52 CA LYS A 4 -15.033 -4.595 -15.816 1.00 0.00 C ATOM 53 C LYS A 4 -14.676 -4.661 -14.338 1.00 0.00 C ATOM 54 O LYS A 4 -15.310 -4.013 -13.504 1.00 0.00 O ATOM 55 CB LYS A 4 -16.535 -4.810 -15.981 1.00 0.00 C ATOM 56 CG LYS A 4 -16.861 -6.307 -15.957 1.00 0.00 C ATOM 57 CD LYS A 4 -17.108 -6.801 -17.384 1.00 0.00 C ATOM 58 CE LYS A 4 -17.340 -8.313 -17.373 1.00 0.00 C ATOM 59 NZ LYS A 4 -16.365 -8.973 -18.285 1.00 0.00 N ATOM 0 H LYS A 4 -14.248 -6.515 -16.127 1.00 0.00 H new ATOM 0 HA LYS A 4 -14.759 -3.613 -16.203 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -17.073 -4.300 -15.181 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -16.871 -4.372 -16.921 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -16.038 -6.862 -15.507 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -17.742 -6.488 -15.341 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.973 -6.294 -17.810 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -16.254 -6.559 -18.016 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -17.227 -8.701 -16.361 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -18.359 -8.537 -17.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -16.864 -9.656 -18.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -15.904 -8.255 -18.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -15.645 -9.470 -17.723 1.00 0.00 H new ATOM 73 N CYS A 5 -13.659 -5.452 -14.023 1.00 0.00 N ATOM 74 CA CYS A 5 -13.218 -5.605 -12.643 1.00 0.00 C ATOM 75 C CYS A 5 -11.706 -5.412 -12.542 1.00 0.00 C ATOM 76 O CYS A 5 -11.218 -4.284 -12.437 1.00 0.00 O ATOM 77 CB CYS A 5 -13.622 -6.990 -12.119 1.00 0.00 C ATOM 78 SG CYS A 5 -13.707 -8.166 -13.498 1.00 0.00 S ATOM 0 H CYS A 5 -13.126 -5.996 -14.701 1.00 0.00 H new ATOM 0 HA CYS A 5 -13.699 -4.843 -12.030 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -12.899 -7.334 -11.379 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -14.588 -6.932 -11.618 1.00 0.00 H new ATOM 83 N ILE A 6 -10.976 -6.516 -12.569 1.00 0.00 N ATOM 84 CA ILE A 6 -9.524 -6.483 -12.473 1.00 0.00 C ATOM 85 C ILE A 6 -8.900 -7.335 -13.576 1.00 0.00 C ATOM 86 O ILE A 6 -9.577 -7.726 -14.527 1.00 0.00 O ATOM 87 CB ILE A 6 -9.079 -7.007 -11.099 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.804 -8.322 -10.748 1.00 0.00 C ATOM 89 CG2 ILE A 6 -9.407 -5.970 -10.018 1.00 0.00 C ATOM 90 CD1 ILE A 6 -9.106 -9.520 -11.405 1.00 0.00 C ATOM 0 H ILE A 6 -11.369 -7.453 -12.657 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.189 -5.452 -12.592 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.005 -7.189 -11.141 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.823 -8.455 -9.666 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.841 -8.271 -11.081 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.090 -6.346 -9.045 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.883 -5.039 -10.236 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.481 -5.787 -10.003 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.634 -10.437 -11.144 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.110 -9.395 -12.488 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.077 -9.581 -11.051 1.00 0.00 H new ATOM 102 N ALA A 7 -7.608 -7.624 -13.439 1.00 0.00 N ATOM 103 CA ALA A 7 -6.902 -8.433 -14.427 1.00 0.00 C ATOM 104 C ALA A 7 -6.092 -9.534 -13.746 1.00 0.00 C ATOM 105 O ALA A 7 -5.801 -10.570 -14.348 1.00 0.00 O ATOM 106 CB ALA A 7 -5.964 -7.542 -15.238 1.00 0.00 C ATOM 0 H ALA A 7 -7.032 -7.312 -12.657 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.637 -8.897 -15.085 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.436 -8.146 -15.976 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.543 -6.772 -15.747 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.242 -7.072 -14.571 1.00 0.00 H new ATOM 112 N LYS A 8 -5.730 -9.299 -12.491 1.00 0.00 N ATOM 113 CA LYS A 8 -4.946 -10.270 -11.731 1.00 0.00 C ATOM 114 C LYS A 8 -5.795 -11.483 -11.364 1.00 0.00 C ATOM 115 O LYS A 8 -5.390 -12.301 -10.537 1.00 0.00 O ATOM 116 CB LYS A 8 -4.395 -9.630 -10.452 1.00 0.00 C ATOM 117 CG LYS A 8 -5.107 -8.304 -10.177 1.00 0.00 C ATOM 118 CD LYS A 8 -4.608 -7.234 -11.152 1.00 0.00 C ATOM 119 CE LYS A 8 -3.732 -6.234 -10.402 1.00 0.00 C ATOM 120 NZ LYS A 8 -3.065 -5.331 -11.379 1.00 0.00 N ATOM 0 H LYS A 8 -5.964 -8.449 -11.978 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.116 -10.595 -12.359 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.533 -10.307 -9.609 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.323 -9.462 -10.553 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.184 -8.431 -10.283 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.922 -7.988 -9.150 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.041 -7.698 -11.959 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.454 -6.721 -11.611 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.338 -5.652 -9.707 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.985 -6.761 -9.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.468 -4.649 -10.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.475 -5.893 -12.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.786 -4.819 -11.926 1.00 0.00 H new ATOM 134 N ASP A 9 -6.970 -11.591 -11.986 1.00 0.00 N ATOM 135 CA ASP A 9 -7.874 -12.700 -11.727 1.00 0.00 C ATOM 136 C ASP A 9 -7.823 -13.099 -10.256 1.00 0.00 C ATOM 137 O ASP A 9 -8.082 -12.281 -9.372 1.00 0.00 O ATOM 138 CB ASP A 9 -7.496 -13.883 -12.612 1.00 0.00 C ATOM 139 CG ASP A 9 -6.063 -14.319 -12.320 1.00 0.00 C ATOM 140 OD1 ASP A 9 -5.158 -13.684 -12.833 1.00 0.00 O ATOM 141 OD2 ASP A 9 -5.890 -15.278 -11.587 1.00 0.00 O ATOM 0 H ASP A 9 -7.314 -10.920 -12.673 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.893 -12.390 -11.960 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.180 -14.713 -12.435 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.594 -13.608 -13.662 1.00 0.00 H new ATOM 146 N TYR A 10 -7.478 -14.353 -10.003 1.00 0.00 N ATOM 147 CA TYR A 10 -7.383 -14.849 -8.636 1.00 0.00 C ATOM 148 C TYR A 10 -6.159 -14.266 -7.942 1.00 0.00 C ATOM 149 O TYR A 10 -5.299 -13.661 -8.582 1.00 0.00 O ATOM 150 CB TYR A 10 -7.284 -16.374 -8.642 1.00 0.00 C ATOM 151 CG TYR A 10 -8.512 -16.953 -9.294 1.00 0.00 C ATOM 152 CD1 TYR A 10 -8.619 -16.967 -10.686 1.00 0.00 C ATOM 153 CD2 TYR A 10 -9.545 -17.473 -8.506 1.00 0.00 C ATOM 154 CE1 TYR A 10 -9.757 -17.501 -11.298 1.00 0.00 C ATOM 155 CE2 TYR A 10 -10.686 -18.008 -9.116 1.00 0.00 C ATOM 156 CZ TYR A 10 -10.792 -18.023 -10.512 1.00 0.00 C ATOM 157 OH TYR A 10 -11.917 -18.552 -11.113 1.00 0.00 O ATOM 0 H TYR A 10 -7.260 -15.043 -10.722 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.278 -14.543 -8.094 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.390 -16.689 -9.180 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.190 -16.747 -7.622 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.821 -16.564 -11.292 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.462 -17.462 -7.429 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.838 -17.511 -12.375 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.485 -18.409 -8.510 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.537 -18.871 -10.424 1.00 0.00 H new ATOM 167 N GLY A 11 -6.085 -14.451 -6.629 1.00 0.00 N ATOM 168 CA GLY A 11 -4.957 -13.939 -5.861 1.00 0.00 C ATOM 169 C GLY A 11 -5.327 -12.641 -5.156 1.00 0.00 C ATOM 170 O GLY A 11 -6.467 -12.460 -4.728 1.00 0.00 O ATOM 0 H GLY A 11 -6.786 -14.947 -6.078 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.645 -14.681 -5.126 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.108 -13.769 -6.523 1.00 0.00 H new ATOM 174 N ARG A 12 -4.356 -11.741 -5.035 1.00 0.00 N ATOM 175 CA ARG A 12 -4.586 -10.460 -4.372 1.00 0.00 C ATOM 176 C ARG A 12 -5.975 -9.917 -4.694 1.00 0.00 C ATOM 177 O ARG A 12 -6.303 -9.670 -5.855 1.00 0.00 O ATOM 178 CB ARG A 12 -3.529 -9.442 -4.809 1.00 0.00 C ATOM 179 CG ARG A 12 -3.127 -8.565 -3.619 1.00 0.00 C ATOM 180 CD ARG A 12 -4.349 -7.801 -3.105 1.00 0.00 C ATOM 181 NE ARG A 12 -3.931 -6.706 -2.239 1.00 0.00 N ATOM 182 CZ ARG A 12 -3.649 -6.914 -0.958 1.00 0.00 C ATOM 183 NH1 ARG A 12 -3.278 -5.917 -0.202 1.00 0.00 N ATOM 184 NH2 ARG A 12 -3.742 -8.114 -0.455 1.00 0.00 N ATOM 0 H ARG A 12 -3.407 -11.873 -5.385 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.515 -10.623 -3.297 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.654 -9.959 -5.203 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.921 -8.820 -5.614 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.712 -9.183 -2.823 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.347 -7.864 -3.918 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.923 -7.411 -3.946 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.006 -8.477 -2.557 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.854 -5.764 -2.623 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.205 -4.979 -0.595 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.061 -6.076 0.782 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.031 -8.894 -1.046 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.525 -8.273 0.529 1.00 0.00 H new ATOM 198 N CYS A 13 -6.793 -9.737 -3.658 1.00 0.00 N ATOM 199 CA CYS A 13 -8.144 -9.225 -3.848 1.00 0.00 C ATOM 200 C CYS A 13 -8.615 -8.476 -2.608 1.00 0.00 C ATOM 201 O CYS A 13 -7.952 -8.495 -1.573 1.00 0.00 O ATOM 202 CB CYS A 13 -9.098 -10.381 -4.142 1.00 0.00 C ATOM 203 SG CYS A 13 -9.079 -11.545 -2.758 1.00 0.00 S ATOM 0 H CYS A 13 -6.545 -9.936 -2.689 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.137 -8.534 -4.691 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.108 -10.002 -4.299 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.801 -10.887 -5.061 1.00 0.00 H new ATOM 208 N LYS A 14 -9.761 -7.814 -2.720 1.00 0.00 N ATOM 209 CA LYS A 14 -10.308 -7.061 -1.598 1.00 0.00 C ATOM 210 C LYS A 14 -11.800 -6.821 -1.790 1.00 0.00 C ATOM 211 O LYS A 14 -12.295 -6.787 -2.916 1.00 0.00 O ATOM 212 CB LYS A 14 -9.588 -5.718 -1.469 1.00 0.00 C ATOM 213 CG LYS A 14 -8.698 -5.728 -0.224 1.00 0.00 C ATOM 214 CD LYS A 14 -7.994 -4.375 -0.089 1.00 0.00 C ATOM 215 CE LYS A 14 -6.876 -4.484 0.948 1.00 0.00 C ATOM 216 NZ LYS A 14 -5.790 -5.357 0.418 1.00 0.00 N ATOM 0 H LYS A 14 -10.325 -7.783 -3.569 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.158 -7.643 -0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.985 -5.531 -2.358 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.316 -4.909 -1.401 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.298 -5.928 0.664 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.961 -6.528 -0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.584 -4.069 -1.051 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.709 -3.609 0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.482 -3.494 1.179 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.267 -4.896 1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.938 -5.246 1.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.100 -6.350 0.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.574 -5.086 -0.562 1.00 0.00 H new ATOM 230 N TRP A 15 -12.513 -6.654 -0.681 1.00 0.00 N ATOM 231 CA TRP A 15 -13.951 -6.418 -0.740 1.00 0.00 C ATOM 232 C TRP A 15 -14.247 -4.946 -0.993 1.00 0.00 C ATOM 233 O TRP A 15 -14.988 -4.598 -1.912 1.00 0.00 O ATOM 234 CB TRP A 15 -14.606 -6.855 0.572 1.00 0.00 C ATOM 235 CG TRP A 15 -13.888 -8.048 1.117 1.00 0.00 C ATOM 236 CD1 TRP A 15 -13.963 -9.302 0.609 1.00 0.00 C ATOM 237 CD2 TRP A 15 -12.990 -8.124 2.261 1.00 0.00 C ATOM 238 NE1 TRP A 15 -13.169 -10.140 1.372 1.00 0.00 N ATOM 239 CE2 TRP A 15 -12.548 -9.462 2.400 1.00 0.00 C ATOM 240 CE3 TRP A 15 -12.519 -7.173 3.184 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -11.673 -9.842 3.416 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -11.637 -7.552 4.209 1.00 0.00 C ATOM 243 CH2 TRP A 15 -11.214 -8.883 4.324 1.00 0.00 C ATOM 0 H TRP A 15 -12.123 -6.677 0.261 1.00 0.00 H new ATOM 0 HA TRP A 15 -14.360 -7.003 -1.564 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -14.577 -6.039 1.294 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -15.656 -7.095 0.404 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -14.546 -9.599 -0.250 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -13.057 -11.138 1.195 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -12.838 -6.144 3.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -11.352 -10.870 3.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -11.283 -6.813 4.913 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -10.534 -9.168 5.113 1.00 0.00 H new ATOM 254 N GLY A 16 -13.661 -4.090 -0.170 1.00 0.00 N ATOM 255 CA GLY A 16 -13.863 -2.653 -0.304 1.00 0.00 C ATOM 256 C GLY A 16 -12.890 -2.058 -1.315 1.00 0.00 C ATOM 257 O GLY A 16 -13.156 -1.012 -1.908 1.00 0.00 O ATOM 0 H GLY A 16 -13.044 -4.362 0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -14.887 -2.454 -0.619 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.727 -2.171 0.664 1.00 0.00 H new ATOM 261 N GLY A 17 -11.760 -2.731 -1.507 1.00 0.00 N ATOM 262 CA GLY A 17 -10.751 -2.260 -2.448 1.00 0.00 C ATOM 263 C GLY A 17 -11.165 -2.555 -3.881 1.00 0.00 C ATOM 264 O GLY A 17 -12.200 -2.082 -4.349 1.00 0.00 O ATOM 0 H GLY A 17 -11.521 -3.599 -1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.603 -1.188 -2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.796 -2.741 -2.235 1.00 0.00 H new ATOM 268 N THR A 18 -10.351 -3.334 -4.581 1.00 0.00 N ATOM 269 CA THR A 18 -10.656 -3.669 -5.964 1.00 0.00 C ATOM 270 C THR A 18 -11.525 -4.927 -6.036 1.00 0.00 C ATOM 271 O THR A 18 -11.454 -5.789 -5.160 1.00 0.00 O ATOM 272 CB THR A 18 -9.360 -3.899 -6.743 1.00 0.00 C ATOM 273 OG1 THR A 18 -8.385 -4.470 -5.881 1.00 0.00 O ATOM 274 CG2 THR A 18 -8.841 -2.568 -7.289 1.00 0.00 C ATOM 0 H THR A 18 -9.488 -3.740 -4.220 1.00 0.00 H new ATOM 0 HA THR A 18 -11.204 -2.837 -6.406 1.00 0.00 H new ATOM 0 HB THR A 18 -9.555 -4.577 -7.574 1.00 0.00 H new ATOM 0 HG1 THR A 18 -7.555 -4.619 -6.380 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.918 -2.737 -7.843 1.00 0.00 H new ATOM 0 HG22 THR A 18 -9.587 -2.131 -7.952 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.647 -1.886 -6.461 1.00 0.00 H new ATOM 282 N PRO A 19 -12.337 -5.052 -7.061 1.00 0.00 N ATOM 283 CA PRO A 19 -13.229 -6.238 -7.241 1.00 0.00 C ATOM 284 C PRO A 19 -12.447 -7.506 -7.572 1.00 0.00 C ATOM 285 O PRO A 19 -11.217 -7.530 -7.491 1.00 0.00 O ATOM 286 CB PRO A 19 -14.134 -5.838 -8.411 1.00 0.00 C ATOM 287 CG PRO A 19 -13.361 -4.818 -9.177 1.00 0.00 C ATOM 288 CD PRO A 19 -12.498 -4.082 -8.159 1.00 0.00 C ATOM 0 HA PRO A 19 -13.778 -6.475 -6.330 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -14.374 -6.699 -9.035 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -15.079 -5.429 -8.055 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -12.744 -5.291 -9.941 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.030 -4.128 -9.691 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -11.536 -3.796 -8.584 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -12.979 -3.166 -7.815 1.00 0.00 H new ATOM 296 N CYS A 20 -13.168 -8.556 -7.945 1.00 0.00 N ATOM 297 CA CYS A 20 -12.535 -9.822 -8.289 1.00 0.00 C ATOM 298 C CYS A 20 -13.290 -10.508 -9.423 1.00 0.00 C ATOM 299 O CYS A 20 -14.285 -11.198 -9.198 1.00 0.00 O ATOM 300 CB CYS A 20 -12.494 -10.735 -7.060 1.00 0.00 C ATOM 301 SG CYS A 20 -10.789 -11.268 -6.768 1.00 0.00 S ATOM 0 H CYS A 20 -14.185 -8.556 -8.017 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.516 -9.623 -8.622 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -12.877 -10.206 -6.187 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -13.137 -11.602 -7.215 1.00 0.00 H new ATOM 306 N CYS A 21 -12.813 -10.309 -10.649 1.00 0.00 N ATOM 307 CA CYS A 21 -13.455 -10.914 -11.813 1.00 0.00 C ATOM 308 C CYS A 21 -13.885 -12.345 -11.505 1.00 0.00 C ATOM 309 O CYS A 21 -15.035 -12.591 -11.141 1.00 0.00 O ATOM 310 CB CYS A 21 -12.495 -10.915 -13.005 1.00 0.00 C ATOM 311 SG CYS A 21 -11.985 -9.221 -13.385 1.00 0.00 S ATOM 0 H CYS A 21 -11.993 -9.740 -10.861 1.00 0.00 H new ATOM 0 HA CYS A 21 -14.338 -10.324 -12.060 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.621 -11.525 -12.779 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.980 -11.362 -13.873 1.00 0.00 H new ATOM 316 N ARG A 22 -12.958 -13.286 -11.650 1.00 0.00 N ATOM 317 CA ARG A 22 -13.262 -14.685 -11.382 1.00 0.00 C ATOM 318 C ARG A 22 -12.962 -15.028 -9.926 1.00 0.00 C ATOM 319 O ARG A 22 -12.422 -16.094 -9.630 1.00 0.00 O ATOM 320 CB ARG A 22 -12.430 -15.579 -12.300 1.00 0.00 C ATOM 321 CG ARG A 22 -12.453 -15.017 -13.724 1.00 0.00 C ATOM 322 CD ARG A 22 -12.385 -16.168 -14.729 1.00 0.00 C ATOM 323 NE ARG A 22 -12.336 -15.647 -16.090 1.00 0.00 N ATOM 324 CZ ARG A 22 -11.213 -15.145 -16.594 1.00 0.00 C ATOM 325 NH1 ARG A 22 -11.195 -14.683 -17.815 1.00 0.00 N ATOM 326 NH2 ARG A 22 -10.129 -15.113 -15.869 1.00 0.00 N ATOM 0 H ARG A 22 -11.999 -13.107 -11.949 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.322 -14.853 -11.571 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.404 -15.635 -11.937 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.827 -16.594 -12.293 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.361 -14.436 -13.882 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.612 -14.340 -13.873 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.504 -16.779 -14.534 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.254 -16.815 -14.611 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.178 -15.668 -16.665 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.043 -14.707 -18.382 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.333 -14.298 -18.202 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.143 -15.473 -14.915 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.268 -14.728 -16.256 1.00 0.00 H new ATOM 340 N GLY A 23 -13.316 -14.120 -9.022 1.00 0.00 N ATOM 341 CA GLY A 23 -13.081 -14.338 -7.601 1.00 0.00 C ATOM 342 C GLY A 23 -14.299 -13.924 -6.783 1.00 0.00 C ATOM 343 O GLY A 23 -15.002 -12.976 -7.132 1.00 0.00 O ATOM 0 H GLY A 23 -13.764 -13.232 -9.247 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -12.857 -15.390 -7.422 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.210 -13.767 -7.280 1.00 0.00 H new ATOM 347 N ARG A 24 -14.543 -14.644 -5.698 1.00 0.00 N ATOM 348 CA ARG A 24 -15.679 -14.348 -4.835 1.00 0.00 C ATOM 349 C ARG A 24 -15.327 -14.616 -3.376 1.00 0.00 C ATOM 350 O ARG A 24 -15.910 -14.023 -2.469 1.00 0.00 O ATOM 351 CB ARG A 24 -16.881 -15.206 -5.236 1.00 0.00 C ATOM 352 CG ARG A 24 -16.431 -16.655 -5.433 1.00 0.00 C ATOM 353 CD ARG A 24 -16.199 -16.921 -6.920 1.00 0.00 C ATOM 354 NE ARG A 24 -17.431 -16.702 -7.671 1.00 0.00 N ATOM 355 CZ ARG A 24 -17.403 -16.361 -8.956 1.00 0.00 C ATOM 356 NH1 ARG A 24 -18.520 -16.168 -9.604 1.00 0.00 N ATOM 357 NH2 ARG A 24 -16.261 -16.221 -9.572 1.00 0.00 N ATOM 0 H ARG A 24 -13.973 -15.434 -5.394 1.00 0.00 H new ATOM 0 HA ARG A 24 -15.932 -13.294 -4.950 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -17.651 -15.155 -4.466 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -17.324 -14.823 -6.156 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.515 -16.842 -4.872 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -17.187 -17.337 -5.045 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.414 -16.265 -7.296 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.854 -17.945 -7.064 1.00 0.00 H new ATOM 0 HE ARG A 24 -18.330 -16.813 -7.202 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -19.413 -16.279 -9.125 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.499 -15.906 -10.590 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.388 -16.373 -9.068 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.242 -15.959 -10.558 1.00 0.00 H new ATOM 371 N GLY A 25 -14.367 -15.510 -3.156 1.00 0.00 N ATOM 372 CA GLY A 25 -13.950 -15.844 -1.800 1.00 0.00 C ATOM 373 C GLY A 25 -12.659 -15.117 -1.429 1.00 0.00 C ATOM 374 O GLY A 25 -11.613 -15.739 -1.247 1.00 0.00 O ATOM 0 H GLY A 25 -13.868 -16.011 -3.891 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.738 -15.575 -1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.802 -16.921 -1.716 1.00 0.00 H new ATOM 378 N CYS A 26 -12.739 -13.796 -1.313 1.00 0.00 N ATOM 379 CA CYS A 26 -11.570 -12.999 -0.957 1.00 0.00 C ATOM 380 C CYS A 26 -11.325 -13.060 0.544 1.00 0.00 C ATOM 381 O CYS A 26 -11.776 -12.195 1.294 1.00 0.00 O ATOM 382 CB CYS A 26 -11.779 -11.545 -1.394 1.00 0.00 C ATOM 383 SG CYS A 26 -10.204 -10.657 -1.334 1.00 0.00 S ATOM 0 H CYS A 26 -13.593 -13.258 -1.459 1.00 0.00 H new ATOM 0 HA CYS A 26 -10.698 -13.406 -1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.187 -11.514 -2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.506 -11.060 -0.742 1.00 0.00 H new ATOM 388 N ILE A 27 -10.606 -14.091 0.976 1.00 0.00 N ATOM 389 CA ILE A 27 -10.305 -14.257 2.393 1.00 0.00 C ATOM 390 C ILE A 27 -8.931 -13.688 2.717 1.00 0.00 C ATOM 391 O ILE A 27 -8.040 -13.675 1.869 1.00 0.00 O ATOM 392 CB ILE A 27 -10.353 -15.734 2.769 1.00 0.00 C ATOM 393 CG1 ILE A 27 -10.077 -15.888 4.267 1.00 0.00 C ATOM 394 CG2 ILE A 27 -9.293 -16.488 1.978 1.00 0.00 C ATOM 395 CD1 ILE A 27 -10.448 -17.305 4.714 1.00 0.00 C ATOM 0 H ILE A 27 -10.224 -14.818 0.371 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.054 -13.715 2.970 1.00 0.00 H new ATOM 0 HB ILE A 27 -11.339 -16.139 2.539 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.025 -15.694 4.475 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.654 -15.155 4.831 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.324 -17.545 2.244 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.487 -16.376 0.911 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.308 -16.084 2.212 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.251 -17.413 5.781 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.506 -17.482 4.521 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -9.851 -18.029 4.159 1.00 0.00 H new ATOM 407 N CYS A 28 -8.769 -13.226 3.951 1.00 0.00 N ATOM 408 CA CYS A 28 -7.498 -12.652 4.388 1.00 0.00 C ATOM 409 C CYS A 28 -7.056 -13.263 5.713 1.00 0.00 C ATOM 410 O CYS A 28 -7.759 -14.090 6.293 1.00 0.00 O ATOM 411 CB CYS A 28 -7.638 -11.137 4.549 1.00 0.00 C ATOM 412 SG CYS A 28 -8.678 -10.478 3.221 1.00 0.00 S ATOM 0 H CYS A 28 -9.497 -13.236 4.665 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.745 -12.873 3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.078 -10.903 5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.655 -10.666 4.523 1.00 0.00 H new ATOM 417 N SER A 29 -5.884 -12.847 6.184 1.00 0.00 N ATOM 418 CA SER A 29 -5.351 -13.359 7.441 1.00 0.00 C ATOM 419 C SER A 29 -6.021 -12.675 8.628 1.00 0.00 C ATOM 420 O SER A 29 -6.813 -11.748 8.456 1.00 0.00 O ATOM 421 CB SER A 29 -3.841 -13.126 7.500 1.00 0.00 C ATOM 422 OG SER A 29 -3.184 -14.363 7.740 1.00 0.00 O ATOM 0 H SER A 29 -5.289 -12.162 5.718 1.00 0.00 H new ATOM 0 HA SER A 29 -5.556 -14.428 7.492 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.492 -12.691 6.563 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.602 -12.415 8.290 1.00 0.00 H new ATOM 0 HG SER A 29 -2.216 -14.217 7.777 1.00 0.00 H new ATOM 428 N ILE A 30 -5.697 -13.135 9.832 1.00 0.00 N ATOM 429 CA ILE A 30 -6.274 -12.557 11.038 1.00 0.00 C ATOM 430 C ILE A 30 -6.060 -11.047 11.067 1.00 0.00 C ATOM 431 O ILE A 30 -6.848 -10.308 11.657 1.00 0.00 O ATOM 432 CB ILE A 30 -5.639 -13.193 12.269 1.00 0.00 C ATOM 433 CG1 ILE A 30 -6.442 -12.809 13.512 1.00 0.00 C ATOM 434 CG2 ILE A 30 -4.208 -12.697 12.419 1.00 0.00 C ATOM 435 CD1 ILE A 30 -7.277 -14.006 13.971 1.00 0.00 C ATOM 0 H ILE A 30 -5.043 -13.900 9.997 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.346 -12.755 11.040 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.637 -14.277 12.156 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -5.769 -12.494 14.310 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.092 -11.962 13.291 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.755 -13.153 13.300 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.634 -12.970 11.534 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.209 -11.613 12.531 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.849 -13.732 14.857 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -7.960 -14.300 13.174 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.617 -14.840 14.209 1.00 0.00 H new ATOM 447 N MET A 31 -4.986 -10.596 10.427 1.00 0.00 N ATOM 448 CA MET A 31 -4.676 -9.173 10.388 1.00 0.00 C ATOM 449 C MET A 31 -5.453 -8.482 9.273 1.00 0.00 C ATOM 450 O MET A 31 -6.040 -7.420 9.480 1.00 0.00 O ATOM 451 CB MET A 31 -3.175 -8.976 10.166 1.00 0.00 C ATOM 452 CG MET A 31 -2.398 -10.012 10.982 1.00 0.00 C ATOM 453 SD MET A 31 -0.789 -9.325 11.451 1.00 0.00 S ATOM 454 CE MET A 31 0.226 -10.710 10.880 1.00 0.00 C ATOM 0 H MET A 31 -4.321 -11.190 9.932 1.00 0.00 H new ATOM 0 HA MET A 31 -4.966 -8.730 11.341 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.937 -9.078 9.107 1.00 0.00 H new ATOM 0 HB3 MET A 31 -2.882 -7.969 10.463 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.962 -10.287 11.873 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.261 -10.922 10.398 1.00 0.00 H new ATOM 0 HE1 MET A 31 1.277 -10.496 11.075 1.00 0.00 H new ATOM 0 HE2 MET A 31 -0.064 -11.617 11.411 1.00 0.00 H new ATOM 0 HE3 MET A 31 0.077 -10.853 9.810 1.00 0.00 H new ATOM 464 N GLY A 32 -5.454 -9.092 8.094 1.00 0.00 N ATOM 465 CA GLY A 32 -6.164 -8.524 6.955 1.00 0.00 C ATOM 466 C GLY A 32 -5.205 -7.793 6.023 1.00 0.00 C ATOM 467 O GLY A 32 -5.320 -6.584 5.823 1.00 0.00 O ATOM 0 H GLY A 32 -4.976 -9.972 7.902 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.675 -9.317 6.408 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.931 -7.834 7.307 1.00 0.00 H new ATOM 471 N THR A 33 -4.259 -8.534 5.455 1.00 0.00 N ATOM 472 CA THR A 33 -3.284 -7.945 4.545 1.00 0.00 C ATOM 473 C THR A 33 -2.963 -8.907 3.406 1.00 0.00 C ATOM 474 O THR A 33 -2.563 -8.487 2.320 1.00 0.00 O ATOM 475 CB THR A 33 -2.000 -7.605 5.305 1.00 0.00 C ATOM 476 OG1 THR A 33 -1.074 -6.996 4.416 1.00 0.00 O ATOM 477 CG2 THR A 33 -1.393 -8.885 5.881 1.00 0.00 C ATOM 0 H THR A 33 -4.147 -9.536 5.607 1.00 0.00 H new ATOM 0 HA THR A 33 -3.711 -7.034 4.126 1.00 0.00 H new ATOM 0 HB THR A 33 -2.229 -6.917 6.119 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.251 -6.776 4.901 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.478 -8.642 6.422 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.105 -9.351 6.562 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.162 -9.575 5.070 1.00 0.00 H new ATOM 485 N ASN A 34 -3.137 -10.199 3.662 1.00 0.00 N ATOM 486 CA ASN A 34 -2.860 -11.212 2.650 1.00 0.00 C ATOM 487 C ASN A 34 -4.154 -11.680 1.992 1.00 0.00 C ATOM 488 O ASN A 34 -4.382 -12.879 1.832 1.00 0.00 O ATOM 489 CB ASN A 34 -2.150 -12.406 3.290 1.00 0.00 C ATOM 490 CG ASN A 34 -1.549 -13.296 2.207 1.00 0.00 C ATOM 491 OD1 ASN A 34 -2.220 -14.193 1.698 1.00 0.00 O ATOM 492 ND2 ASN A 34 -0.318 -13.101 1.823 1.00 0.00 N ATOM 0 H ASN A 34 -3.466 -10.568 4.554 1.00 0.00 H new ATOM 0 HA ASN A 34 -2.217 -10.772 1.888 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -1.366 -12.056 3.962 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -2.855 -12.978 3.893 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.090 -13.693 1.099 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.236 -12.357 2.246 1.00 0.00 H new ATOM 499 N CYS A 35 -4.998 -10.726 1.615 1.00 0.00 N ATOM 500 CA CYS A 35 -6.267 -11.054 0.974 1.00 0.00 C ATOM 501 C CYS A 35 -6.032 -11.752 -0.360 1.00 0.00 C ATOM 502 O CYS A 35 -5.339 -11.225 -1.227 1.00 0.00 O ATOM 503 CB CYS A 35 -7.085 -9.783 0.749 1.00 0.00 C ATOM 504 SG CYS A 35 -7.530 -9.062 2.347 1.00 0.00 S ATOM 0 H CYS A 35 -4.829 -9.728 1.740 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.817 -11.728 1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.510 -9.067 0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.985 -10.013 0.178 1.00 0.00 H new ATOM 509 N GLU A 36 -6.616 -12.937 -0.517 1.00 0.00 N ATOM 510 CA GLU A 36 -6.468 -13.699 -1.754 1.00 0.00 C ATOM 511 C GLU A 36 -7.829 -14.165 -2.261 1.00 0.00 C ATOM 512 O GLU A 36 -8.683 -14.593 -1.481 1.00 0.00 O ATOM 513 CB GLU A 36 -5.564 -14.911 -1.519 1.00 0.00 C ATOM 514 CG GLU A 36 -4.104 -14.513 -1.754 1.00 0.00 C ATOM 515 CD GLU A 36 -3.180 -15.638 -1.300 1.00 0.00 C ATOM 516 OE1 GLU A 36 -3.615 -16.448 -0.498 1.00 0.00 O ATOM 517 OE2 GLU A 36 -2.052 -15.673 -1.762 1.00 0.00 O ATOM 0 H GLU A 36 -7.193 -13.389 0.192 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.015 -13.052 -2.505 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.692 -15.281 -0.502 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.844 -15.722 -2.191 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.941 -14.301 -2.811 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.875 -13.599 -1.207 1.00 0.00 H new ATOM 524 N CYS A 37 -8.024 -14.075 -3.575 1.00 0.00 N ATOM 525 CA CYS A 37 -9.280 -14.485 -4.188 1.00 0.00 C ATOM 526 C CYS A 37 -9.246 -15.965 -4.509 1.00 0.00 C ATOM 527 O CYS A 37 -8.361 -16.427 -5.232 1.00 0.00 O ATOM 528 CB CYS A 37 -9.527 -13.695 -5.474 1.00 0.00 C ATOM 529 SG CYS A 37 -10.932 -12.579 -5.236 1.00 0.00 S ATOM 0 H CYS A 37 -7.328 -13.722 -4.232 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.087 -14.285 -3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.637 -13.125 -5.740 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.727 -14.378 -6.300 1.00 0.00 H new ATOM 534 N LYS A 38 -10.208 -16.703 -3.967 1.00 0.00 N ATOM 535 CA LYS A 38 -10.276 -18.140 -4.204 1.00 0.00 C ATOM 536 C LYS A 38 -11.661 -18.541 -4.726 1.00 0.00 C ATOM 537 O LYS A 38 -12.667 -17.926 -4.366 1.00 0.00 O ATOM 538 CB LYS A 38 -9.976 -18.898 -2.906 1.00 0.00 C ATOM 539 CG LYS A 38 -10.889 -18.399 -1.789 1.00 0.00 C ATOM 540 CD LYS A 38 -11.432 -19.594 -1.005 1.00 0.00 C ATOM 541 CE LYS A 38 -12.108 -19.093 0.271 1.00 0.00 C ATOM 542 NZ LYS A 38 -13.326 -19.906 0.542 1.00 0.00 N ATOM 0 H LYS A 38 -10.945 -16.335 -3.366 1.00 0.00 H new ATOM 0 HA LYS A 38 -9.532 -18.399 -4.957 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.123 -19.967 -3.057 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.932 -18.756 -2.625 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.338 -17.734 -1.124 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.712 -17.821 -2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.145 -20.150 -1.614 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -10.622 -20.280 -0.756 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.418 -19.162 1.112 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.376 -18.042 0.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.785 -19.564 1.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.987 -19.818 -0.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.058 -20.904 0.662 1.00 0.00 H new ATOM 556 N PRO A 39 -11.735 -19.559 -5.558 1.00 0.00 N ATOM 557 CA PRO A 39 -13.033 -20.043 -6.120 1.00 0.00 C ATOM 558 C PRO A 39 -13.926 -20.667 -5.045 1.00 0.00 C ATOM 559 O PRO A 39 -13.547 -20.742 -3.876 1.00 0.00 O ATOM 560 CB PRO A 39 -12.619 -21.090 -7.159 1.00 0.00 C ATOM 561 CG PRO A 39 -11.255 -21.540 -6.756 1.00 0.00 C ATOM 562 CD PRO A 39 -10.598 -20.351 -6.061 1.00 0.00 C ATOM 0 HA PRO A 39 -13.621 -19.229 -6.544 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -13.319 -21.926 -7.173 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -12.610 -20.664 -8.162 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.311 -22.399 -6.087 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -10.676 -21.851 -7.625 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -9.946 -20.674 -5.249 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -9.984 -19.774 -6.752 1.00 0.00 H new ATOM 570 N ARG A 40 -15.109 -21.114 -5.455 1.00 0.00 N ATOM 571 CA ARG A 40 -16.047 -21.732 -4.523 1.00 0.00 C ATOM 572 C ARG A 40 -15.598 -23.146 -4.169 1.00 0.00 C ATOM 573 O ARG A 40 -15.044 -23.859 -5.006 1.00 0.00 O ATOM 574 CB ARG A 40 -17.445 -21.779 -5.144 1.00 0.00 C ATOM 575 CG ARG A 40 -17.399 -22.582 -6.446 1.00 0.00 C ATOM 576 CD ARG A 40 -18.647 -22.277 -7.277 1.00 0.00 C ATOM 577 NE ARG A 40 -18.447 -21.061 -8.058 1.00 0.00 N ATOM 578 CZ ARG A 40 -19.411 -20.578 -8.837 1.00 0.00 C ATOM 579 NH1 ARG A 40 -19.208 -19.489 -9.525 1.00 0.00 N ATOM 580 NH2 ARG A 40 -20.559 -21.195 -8.912 1.00 0.00 N ATOM 0 H ARG A 40 -15.439 -21.061 -6.419 1.00 0.00 H new ATOM 0 HA ARG A 40 -16.073 -21.133 -3.613 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -18.149 -22.235 -4.448 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -17.801 -20.768 -5.340 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -16.502 -22.328 -7.011 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -17.347 -23.648 -6.227 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -18.864 -23.113 -7.942 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -19.510 -22.159 -6.621 1.00 0.00 H new ATOM 0 HE ARG A 40 -17.553 -20.573 -8.006 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -18.310 -19.008 -9.466 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -19.947 -19.118 -10.123 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -20.716 -22.047 -8.373 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -21.299 -20.825 -9.509 1.00 0.00 H new ATOM 594 N LEU A 41 -15.842 -23.545 -2.925 1.00 0.00 N ATOM 595 CA LEU A 41 -15.459 -24.877 -2.472 1.00 0.00 C ATOM 596 C LEU A 41 -14.039 -25.209 -2.920 1.00 0.00 C ATOM 597 O LEU A 41 -13.824 -25.682 -4.035 1.00 0.00 O ATOM 598 CB LEU A 41 -16.429 -25.918 -3.032 1.00 0.00 C ATOM 599 CG LEU A 41 -17.661 -26.007 -2.131 1.00 0.00 C ATOM 600 CD1 LEU A 41 -18.322 -24.630 -2.032 1.00 0.00 C ATOM 601 CD2 LEU A 41 -18.656 -27.006 -2.725 1.00 0.00 C ATOM 0 H LEU A 41 -16.300 -22.970 -2.218 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.497 -24.894 -1.383 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -16.726 -25.646 -4.045 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -15.940 -26.890 -3.093 1.00 0.00 H new ATOM 0 HG LEU A 41 -17.360 -26.339 -1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -19.200 -24.693 -1.390 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -17.615 -23.916 -1.610 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -18.623 -24.298 -3.026 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -19.535 -27.070 -2.083 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -18.956 -26.673 -3.719 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -18.187 -27.987 -2.797 1.00 0.00 H new ATOM 613 N ILE A 42 -13.073 -24.956 -2.043 1.00 0.00 N ATOM 614 CA ILE A 42 -11.676 -25.232 -2.358 1.00 0.00 C ATOM 615 C ILE A 42 -11.436 -26.735 -2.465 1.00 0.00 C ATOM 616 O ILE A 42 -10.556 -27.182 -3.201 1.00 0.00 O ATOM 617 CB ILE A 42 -10.771 -24.644 -1.275 1.00 0.00 C ATOM 618 CG1 ILE A 42 -9.351 -24.494 -1.827 1.00 0.00 C ATOM 619 CG2 ILE A 42 -10.750 -25.579 -0.064 1.00 0.00 C ATOM 620 CD1 ILE A 42 -9.190 -23.108 -2.456 1.00 0.00 C ATOM 0 H ILE A 42 -13.230 -24.563 -1.115 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.442 -24.770 -3.317 1.00 0.00 H new ATOM 0 HB ILE A 42 -11.151 -23.668 -0.973 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -8.623 -24.629 -1.027 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -9.155 -25.267 -2.570 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -10.105 -25.160 0.708 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -11.761 -25.689 0.328 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -10.369 -26.555 -0.365 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -8.179 -23.002 -2.849 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -9.909 -22.991 -3.267 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -9.368 -22.343 -1.701 1.00 0.00 H new ATOM 632 N MET A 43 -12.224 -27.508 -1.726 1.00 0.00 N ATOM 633 CA MET A 43 -12.087 -28.961 -1.745 1.00 0.00 C ATOM 634 C MET A 43 -11.894 -29.462 -3.173 1.00 0.00 C ATOM 635 O MET A 43 -12.280 -28.794 -4.133 1.00 0.00 O ATOM 636 CB MET A 43 -13.332 -29.610 -1.139 1.00 0.00 C ATOM 637 CG MET A 43 -13.728 -28.864 0.136 1.00 0.00 C ATOM 638 SD MET A 43 -14.712 -29.955 1.193 1.00 0.00 S ATOM 639 CE MET A 43 -14.611 -28.962 2.701 1.00 0.00 C ATOM 0 H MET A 43 -12.958 -27.158 -1.111 1.00 0.00 H new ATOM 0 HA MET A 43 -11.212 -29.233 -1.155 1.00 0.00 H new ATOM 0 HB2 MET A 43 -14.153 -29.587 -1.856 1.00 0.00 H new ATOM 0 HB3 MET A 43 -13.135 -30.658 -0.913 1.00 0.00 H new ATOM 0 HG2 MET A 43 -12.836 -28.532 0.668 1.00 0.00 H new ATOM 0 HG3 MET A 43 -14.300 -27.971 -0.115 1.00 0.00 H new ATOM 0 HE1 MET A 43 -15.161 -29.458 3.501 1.00 0.00 H new ATOM 0 HE2 MET A 43 -13.567 -28.850 2.994 1.00 0.00 H new ATOM 0 HE3 MET A 43 -15.044 -27.978 2.519 1.00 0.00 H new ATOM 649 N GLU A 44 -11.297 -30.641 -3.305 1.00 0.00 N ATOM 650 CA GLU A 44 -11.059 -31.223 -4.621 1.00 0.00 C ATOM 651 C GLU A 44 -12.269 -32.034 -5.075 1.00 0.00 C ATOM 652 O GLU A 44 -12.640 -32.009 -6.248 1.00 0.00 O ATOM 653 CB GLU A 44 -9.825 -32.126 -4.578 1.00 0.00 C ATOM 654 CG GLU A 44 -8.581 -31.312 -4.937 1.00 0.00 C ATOM 655 CD GLU A 44 -8.533 -30.038 -4.101 1.00 0.00 C ATOM 656 OE1 GLU A 44 -8.653 -30.142 -2.892 1.00 0.00 O ATOM 657 OE2 GLU A 44 -8.378 -28.976 -4.683 1.00 0.00 O ATOM 0 H GLU A 44 -10.971 -31.209 -2.523 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.891 -30.413 -5.330 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -9.714 -32.560 -3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -9.944 -32.955 -5.276 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.684 -31.906 -4.761 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -8.594 -31.061 -5.998 1.00 0.00 H new ATOM 664 N GLY A 45 -12.877 -32.752 -4.138 1.00 0.00 N ATOM 665 CA GLY A 45 -14.044 -33.569 -4.454 1.00 0.00 C ATOM 666 C GLY A 45 -15.335 -32.824 -4.135 1.00 0.00 C ATOM 667 O GLY A 45 -16.354 -33.439 -3.817 1.00 0.00 O ATOM 0 H GLY A 45 -12.585 -32.786 -3.161 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -14.028 -33.840 -5.510 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -14.006 -34.498 -3.886 1.00 0.00 H new ATOM 671 N LEU A 46 -15.286 -31.498 -4.228 1.00 0.00 N ATOM 672 CA LEU A 46 -16.458 -30.674 -3.952 1.00 0.00 C ATOM 673 C LEU A 46 -17.233 -31.225 -2.760 1.00 0.00 C ATOM 674 O LEU A 46 -18.441 -31.014 -2.639 1.00 0.00 O ATOM 675 CB LEU A 46 -17.368 -30.635 -5.181 1.00 0.00 C ATOM 676 CG LEU A 46 -16.698 -29.815 -6.287 1.00 0.00 C ATOM 677 CD1 LEU A 46 -15.382 -30.479 -6.703 1.00 0.00 C ATOM 678 CD2 LEU A 46 -17.634 -29.736 -7.496 1.00 0.00 C ATOM 0 H LEU A 46 -14.452 -30.974 -4.491 1.00 0.00 H new ATOM 0 HA LEU A 46 -16.122 -29.664 -3.716 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -17.565 -31.648 -5.533 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -18.331 -30.195 -4.920 1.00 0.00 H new ATOM 0 HG LEU A 46 -16.490 -28.811 -5.916 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -14.910 -29.891 -7.490 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -14.715 -30.535 -5.843 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -15.583 -31.485 -7.073 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -17.160 -29.153 -8.286 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -17.841 -30.742 -7.862 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -18.568 -29.257 -7.202 1.00 0.00 H new ATOM 690 N GLY A 47 -16.531 -31.931 -1.881 1.00 0.00 N ATOM 691 CA GLY A 47 -17.163 -32.510 -0.702 1.00 0.00 C ATOM 692 C GLY A 47 -16.463 -33.798 -0.290 1.00 0.00 C ATOM 693 O GLY A 47 -17.068 -34.871 -0.286 1.00 0.00 O ATOM 0 H GLY A 47 -15.531 -32.115 -1.961 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -17.132 -31.795 0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -18.214 -32.712 -0.910 1.00 0.00 H new ATOM 697 N LEU A 48 -15.187 -33.685 0.055 1.00 0.00 N ATOM 698 CA LEU A 48 -14.416 -34.848 0.468 1.00 0.00 C ATOM 699 C LEU A 48 -13.348 -34.451 1.483 1.00 0.00 C ATOM 700 O LEU A 48 -13.099 -35.171 2.450 1.00 0.00 O ATOM 701 CB LEU A 48 -13.763 -35.503 -0.756 1.00 0.00 C ATOM 702 CG LEU A 48 -12.594 -36.398 -0.307 1.00 0.00 C ATOM 703 CD1 LEU A 48 -12.371 -37.498 -1.345 1.00 0.00 C ATOM 704 CD2 LEU A 48 -11.288 -35.590 -0.137 1.00 0.00 C ATOM 0 H LEU A 48 -14.668 -32.807 0.057 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.090 -35.563 0.939 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -14.499 -36.096 -1.299 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.403 -34.736 -1.442 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.854 -36.830 0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -11.544 -38.134 -1.030 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -13.275 -38.099 -1.438 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -12.135 -37.047 -2.309 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -10.486 -36.257 0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -11.020 -35.127 -1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -11.435 -34.815 0.615 1.00 0.00 H new ATOM 716 N ALA A 49 -12.716 -33.305 1.253 1.00 0.00 N ATOM 717 CA ALA A 49 -11.674 -32.823 2.153 1.00 0.00 C ATOM 718 C ALA A 49 -12.281 -32.022 3.302 1.00 0.00 C ATOM 719 O ALA A 49 -13.133 -32.562 3.988 1.00 0.00 O ATOM 720 CB ALA A 49 -10.686 -31.945 1.382 1.00 0.00 C ATOM 0 H ALA A 49 -12.905 -32.696 0.457 1.00 0.00 H new ATOM 0 HA ALA A 49 -11.151 -33.685 2.566 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -9.910 -31.588 2.060 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -10.229 -32.528 0.582 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -11.214 -31.093 0.954 1.00 0.00 H new TER 726 ALA A 49