USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 264 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 NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 5 SER OG : rot 44:sc= 1.3 USER MOD Set 1.2: A 18 LYS NZ :NH3+ 149:sc= 1.3 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -107:sc= 0.0333 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 14:sc= 0.844 USER MOD Single : A 10 HIS : no HD1:sc= -0.288 X(o=-0.29,f=-0.13) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -142:sc= -0.256 (180deg=-1.74!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0163 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -21:sc= 0.112 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 4:sc= 0.348 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.730 -17.155 -15.527 1.00 0.00 N ATOM 2 CA GLY A 1 -2.044 -17.552 -14.311 1.00 0.00 C ATOM 3 C GLY A 1 -2.533 -18.884 -13.778 1.00 0.00 C ATOM 4 O GLY A 1 -3.686 -19.260 -13.990 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.089 -17.263 -16.338 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.567 -17.756 -15.665 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.026 -16.161 -15.450 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.973 -17.613 -14.505 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.187 -16.785 -13.550 1.00 0.00 H new ATOM 8 N SER A 2 -1.653 -19.601 -13.086 1.00 0.00 N ATOM 9 CA SER A 2 -2.000 -20.902 -12.526 1.00 0.00 C ATOM 10 C SER A 2 -2.843 -20.743 -11.264 1.00 0.00 C ATOM 11 O SER A 2 -3.875 -21.395 -11.108 1.00 0.00 O ATOM 12 CB SER A 2 -0.732 -21.698 -12.209 1.00 0.00 C ATOM 13 OG SER A 2 -1.019 -23.080 -12.073 1.00 0.00 O ATOM 0 H SER A 2 -0.695 -19.303 -12.900 1.00 0.00 H new ATOM 0 HA SER A 2 -2.586 -21.445 -13.267 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.001 -21.552 -13.002 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.284 -21.324 -11.288 1.00 0.00 H new ATOM 0 HG SER A 2 -0.193 -23.567 -11.872 1.00 0.00 H new ATOM 19 N SER A 3 -2.394 -19.872 -10.366 1.00 0.00 N ATOM 20 CA SER A 3 -3.104 -19.629 -9.116 1.00 0.00 C ATOM 21 C SER A 3 -3.460 -18.153 -8.971 1.00 0.00 C ATOM 22 O SER A 3 -2.594 -17.283 -9.054 1.00 0.00 O ATOM 23 CB SER A 3 -2.254 -20.080 -7.926 1.00 0.00 C ATOM 24 OG SER A 3 -2.239 -21.493 -7.817 1.00 0.00 O ATOM 0 H SER A 3 -1.542 -19.323 -10.481 1.00 0.00 H new ATOM 0 HA SER A 3 -4.028 -20.207 -9.133 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.235 -19.710 -8.042 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.649 -19.645 -7.008 1.00 0.00 H new ATOM 0 HG SER A 3 -1.688 -21.756 -7.050 1.00 0.00 H new ATOM 30 N GLY A 4 -4.743 -17.878 -8.753 1.00 0.00 N ATOM 31 CA GLY A 4 -5.192 -16.506 -8.600 1.00 0.00 C ATOM 32 C GLY A 4 -6.512 -16.408 -7.861 1.00 0.00 C ATOM 33 O GLY A 4 -7.559 -16.769 -8.397 1.00 0.00 O ATOM 0 H GLY A 4 -5.479 -18.580 -8.680 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.434 -15.937 -8.062 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.295 -16.049 -9.584 1.00 0.00 H new ATOM 37 N SER A 5 -6.461 -15.918 -6.626 1.00 0.00 N ATOM 38 CA SER A 5 -7.662 -15.778 -5.810 1.00 0.00 C ATOM 39 C SER A 5 -8.454 -14.539 -6.218 1.00 0.00 C ATOM 40 O SER A 5 -8.300 -13.469 -5.629 1.00 0.00 O ATOM 41 CB SER A 5 -7.290 -15.695 -4.329 1.00 0.00 C ATOM 42 OG SER A 5 -6.308 -14.698 -4.104 1.00 0.00 O ATOM 0 H SER A 5 -5.602 -15.612 -6.169 1.00 0.00 H new ATOM 0 HA SER A 5 -8.287 -16.657 -5.972 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.180 -15.473 -3.739 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.916 -16.661 -3.990 1.00 0.00 H new ATOM 0 HG SER A 5 -6.536 -13.893 -4.614 1.00 0.00 H new ATOM 48 N SER A 6 -9.303 -14.694 -7.229 1.00 0.00 N ATOM 49 CA SER A 6 -10.117 -13.588 -7.719 1.00 0.00 C ATOM 50 C SER A 6 -11.164 -13.184 -6.685 1.00 0.00 C ATOM 51 O SER A 6 -11.535 -13.976 -5.819 1.00 0.00 O ATOM 52 CB SER A 6 -10.803 -13.974 -9.031 1.00 0.00 C ATOM 53 OG SER A 6 -11.929 -14.801 -8.795 1.00 0.00 O ATOM 0 H SER A 6 -9.445 -15.574 -7.724 1.00 0.00 H new ATOM 0 HA SER A 6 -9.460 -12.737 -7.897 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.114 -13.074 -9.561 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.095 -14.494 -9.676 1.00 0.00 H new ATOM 0 HG SER A 6 -12.350 -15.032 -9.649 1.00 0.00 H new ATOM 59 N GLY A 7 -11.636 -11.945 -6.783 1.00 0.00 N ATOM 60 CA GLY A 7 -12.635 -11.457 -5.851 1.00 0.00 C ATOM 61 C GLY A 7 -12.557 -9.956 -5.650 1.00 0.00 C ATOM 62 O GLY A 7 -12.729 -9.461 -4.536 1.00 0.00 O ATOM 0 H GLY A 7 -11.344 -11.271 -7.491 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.628 -11.720 -6.216 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.506 -11.956 -4.891 1.00 0.00 H new ATOM 66 N LYS A 8 -12.294 -9.230 -6.731 1.00 0.00 N ATOM 67 CA LYS A 8 -12.192 -7.776 -6.670 1.00 0.00 C ATOM 68 C LYS A 8 -11.537 -7.331 -5.367 1.00 0.00 C ATOM 69 O LYS A 8 -11.978 -6.372 -4.734 1.00 0.00 O ATOM 70 CB LYS A 8 -13.579 -7.141 -6.799 1.00 0.00 C ATOM 71 CG LYS A 8 -14.290 -7.490 -8.095 1.00 0.00 C ATOM 72 CD LYS A 8 -15.594 -6.723 -8.240 1.00 0.00 C ATOM 73 CE LYS A 8 -15.965 -6.526 -9.702 1.00 0.00 C ATOM 74 NZ LYS A 8 -16.340 -7.809 -10.357 1.00 0.00 N ATOM 0 H LYS A 8 -12.148 -9.624 -7.660 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.569 -7.445 -7.501 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.195 -7.461 -5.959 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.481 -6.058 -6.728 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.639 -7.266 -8.940 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.492 -8.561 -8.123 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -16.393 -7.262 -7.730 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -15.503 -5.752 -7.753 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.796 -5.825 -9.774 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.124 -6.079 -10.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.586 -7.632 -11.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.538 -8.470 -10.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -17.158 -8.223 -9.867 1.00 0.00 H new ATOM 88 N THR A 9 -10.478 -8.032 -4.973 1.00 0.00 N ATOM 89 CA THR A 9 -9.761 -7.709 -3.746 1.00 0.00 C ATOM 90 C THR A 9 -8.457 -6.980 -4.047 1.00 0.00 C ATOM 91 O THR A 9 -7.474 -7.593 -4.464 1.00 0.00 O ATOM 92 CB THR A 9 -9.451 -8.975 -2.926 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.624 -9.791 -2.821 1.00 0.00 O ATOM 94 CG2 THR A 9 -8.955 -8.611 -1.535 1.00 0.00 C ATOM 0 H THR A 9 -10.098 -8.827 -5.486 1.00 0.00 H new ATOM 0 HA THR A 9 -10.412 -7.058 -3.162 1.00 0.00 H new ATOM 0 HB THR A 9 -8.667 -9.531 -3.440 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.292 -9.488 -3.470 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.743 -9.521 -0.975 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.046 -8.015 -1.617 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.720 -8.035 -1.015 1.00 0.00 H new ATOM 102 N HIS A 10 -8.454 -5.668 -3.833 1.00 0.00 N ATOM 103 CA HIS A 10 -7.268 -4.855 -4.080 1.00 0.00 C ATOM 104 C HIS A 10 -6.046 -5.454 -3.391 1.00 0.00 C ATOM 105 O HIS A 10 -5.859 -5.294 -2.184 1.00 0.00 O ATOM 106 CB HIS A 10 -7.494 -3.424 -3.592 1.00 0.00 C ATOM 107 CG HIS A 10 -8.436 -2.639 -4.451 1.00 0.00 C ATOM 108 ND1 HIS A 10 -8.042 -1.992 -5.603 1.00 0.00 N ATOM 109 CD2 HIS A 10 -9.762 -2.401 -4.322 1.00 0.00 C ATOM 110 CE1 HIS A 10 -9.085 -1.388 -6.145 1.00 0.00 C ATOM 111 NE2 HIS A 10 -10.141 -1.621 -5.387 1.00 0.00 N ATOM 0 H HIS A 10 -9.259 -5.145 -3.489 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.086 -4.839 -5.155 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.883 -3.453 -2.574 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.535 -2.907 -3.552 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -10.403 -2.758 -3.529 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.075 -0.803 -7.053 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -11.085 -1.277 -5.564 1.00 0.00 H new ATOM 119 N LEU A 11 -5.216 -6.145 -4.165 1.00 0.00 N ATOM 120 CA LEU A 11 -4.011 -6.769 -3.629 1.00 0.00 C ATOM 121 C LEU A 11 -2.778 -5.924 -3.936 1.00 0.00 C ATOM 122 O LEU A 11 -2.703 -5.272 -4.977 1.00 0.00 O ATOM 123 CB LEU A 11 -3.838 -8.173 -4.211 1.00 0.00 C ATOM 124 CG LEU A 11 -2.453 -8.800 -4.050 1.00 0.00 C ATOM 125 CD1 LEU A 11 -2.134 -9.021 -2.580 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.369 -10.111 -4.819 1.00 0.00 C ATOM 0 H LEU A 11 -5.355 -6.287 -5.165 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.120 -6.842 -2.547 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.570 -8.831 -3.743 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.077 -8.136 -5.274 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.714 -8.112 -4.461 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.144 -9.468 -2.486 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.152 -8.065 -2.056 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.877 -9.688 -2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.376 -10.544 -4.693 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.118 -10.805 -4.438 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.552 -9.924 -5.877 1.00 0.00 H new ATOM 138 N CYS A 12 -1.813 -5.943 -3.023 1.00 0.00 N ATOM 139 CA CYS A 12 -0.582 -5.181 -3.195 1.00 0.00 C ATOM 140 C CYS A 12 0.556 -6.084 -3.661 1.00 0.00 C ATOM 141 O CYS A 12 0.846 -7.106 -3.039 1.00 0.00 O ATOM 142 CB CYS A 12 -0.197 -4.491 -1.885 1.00 0.00 C ATOM 143 SG CYS A 12 1.244 -3.386 -2.022 1.00 0.00 S ATOM 0 H CYS A 12 -1.860 -6.478 -2.156 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.757 -4.423 -3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.050 -3.915 -1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.013 -5.252 -1.134 1.00 0.00 H new ATOM 148 N ASP A 13 1.198 -5.699 -4.759 1.00 0.00 N ATOM 149 CA ASP A 13 2.305 -6.473 -5.308 1.00 0.00 C ATOM 150 C ASP A 13 3.628 -6.052 -4.675 1.00 0.00 C ATOM 151 O ASP A 13 4.646 -6.725 -4.837 1.00 0.00 O ATOM 152 CB ASP A 13 2.374 -6.298 -6.826 1.00 0.00 C ATOM 153 CG ASP A 13 3.089 -5.024 -7.231 1.00 0.00 C ATOM 154 OD1 ASP A 13 2.517 -3.932 -7.029 1.00 0.00 O ATOM 155 OD2 ASP A 13 4.221 -5.118 -7.749 1.00 0.00 O ATOM 0 H ASP A 13 0.971 -4.856 -5.286 1.00 0.00 H new ATOM 0 HA ASP A 13 2.130 -7.524 -5.079 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.887 -7.154 -7.264 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.363 -6.289 -7.234 1.00 0.00 H new ATOM 160 N MET A 14 3.606 -4.936 -3.955 1.00 0.00 N ATOM 161 CA MET A 14 4.803 -4.426 -3.298 1.00 0.00 C ATOM 162 C MET A 14 5.204 -5.320 -2.128 1.00 0.00 C ATOM 163 O MET A 14 6.344 -5.778 -2.046 1.00 0.00 O ATOM 164 CB MET A 14 4.572 -2.996 -2.806 1.00 0.00 C ATOM 165 CG MET A 14 4.119 -2.043 -3.899 1.00 0.00 C ATOM 166 SD MET A 14 5.499 -1.243 -4.740 1.00 0.00 S ATOM 167 CE MET A 14 4.768 0.334 -5.167 1.00 0.00 C ATOM 0 H MET A 14 2.772 -4.367 -3.812 1.00 0.00 H new ATOM 0 HA MET A 14 5.614 -4.425 -4.027 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.823 -3.010 -2.014 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.495 -2.618 -2.366 1.00 0.00 H new ATOM 0 HG2 MET A 14 3.522 -2.591 -4.629 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.472 -1.281 -3.465 1.00 0.00 H new ATOM 0 HE1 MET A 14 5.501 0.944 -5.695 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.902 0.172 -5.809 1.00 0.00 H new ATOM 0 HE3 MET A 14 4.455 0.848 -4.258 1.00 0.00 H new ATOM 177 N CYS A 15 4.260 -5.564 -1.225 1.00 0.00 N ATOM 178 CA CYS A 15 4.514 -6.402 -0.060 1.00 0.00 C ATOM 179 C CYS A 15 3.693 -7.687 -0.125 1.00 0.00 C ATOM 180 O CYS A 15 4.174 -8.762 0.231 1.00 0.00 O ATOM 181 CB CYS A 15 4.187 -5.639 1.225 1.00 0.00 C ATOM 182 SG CYS A 15 2.453 -5.090 1.342 1.00 0.00 S ATOM 0 H CYS A 15 3.311 -5.193 -1.278 1.00 0.00 H new ATOM 0 HA CYS A 15 5.571 -6.667 -0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.414 -6.275 2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.838 -4.768 1.294 1.00 0.00 H new ATOM 187 N GLY A 16 2.450 -7.566 -0.582 1.00 0.00 N ATOM 188 CA GLY A 16 1.582 -8.725 -0.686 1.00 0.00 C ATOM 189 C GLY A 16 0.380 -8.632 0.232 1.00 0.00 C ATOM 190 O GLY A 16 -0.136 -9.648 0.697 1.00 0.00 O ATOM 0 H GLY A 16 2.029 -6.687 -0.882 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.242 -8.829 -1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.150 -9.624 -0.446 1.00 0.00 H new ATOM 194 N LYS A 17 -0.068 -7.409 0.497 1.00 0.00 N ATOM 195 CA LYS A 17 -1.217 -7.185 1.366 1.00 0.00 C ATOM 196 C LYS A 17 -2.509 -7.133 0.557 1.00 0.00 C ATOM 197 O LYS A 17 -2.555 -6.540 -0.521 1.00 0.00 O ATOM 198 CB LYS A 17 -1.042 -5.884 2.152 1.00 0.00 C ATOM 199 CG LYS A 17 -0.290 -6.061 3.460 1.00 0.00 C ATOM 200 CD LYS A 17 -0.674 -4.995 4.472 1.00 0.00 C ATOM 201 CE LYS A 17 -1.852 -5.436 5.327 1.00 0.00 C ATOM 202 NZ LYS A 17 -2.022 -4.570 6.527 1.00 0.00 N ATOM 0 H LYS A 17 0.348 -6.557 0.122 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.280 -8.019 2.065 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.510 -5.163 1.531 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.024 -5.461 2.362 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.501 -7.048 3.872 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.783 -6.017 3.273 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.180 -4.776 5.113 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.927 -4.072 3.951 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.763 -5.412 4.730 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.705 -6.469 5.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.835 -4.903 7.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.162 -4.613 7.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.188 -3.588 6.226 1.00 0.00 H new ATOM 216 N LYS A 18 -3.558 -7.756 1.084 1.00 0.00 N ATOM 217 CA LYS A 18 -4.852 -7.778 0.413 1.00 0.00 C ATOM 218 C LYS A 18 -5.830 -6.819 1.085 1.00 0.00 C ATOM 219 O LYS A 18 -5.928 -6.775 2.311 1.00 0.00 O ATOM 220 CB LYS A 18 -5.427 -9.196 0.418 1.00 0.00 C ATOM 221 CG LYS A 18 -5.052 -10.008 -0.809 1.00 0.00 C ATOM 222 CD LYS A 18 -5.163 -11.501 -0.545 1.00 0.00 C ATOM 223 CE LYS A 18 -5.185 -12.296 -1.842 1.00 0.00 C ATOM 224 NZ LYS A 18 -5.888 -13.599 -1.681 1.00 0.00 N ATOM 0 H LYS A 18 -3.537 -8.253 1.975 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.705 -7.455 -0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.078 -9.718 1.309 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.513 -9.138 0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.703 -9.735 -1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.033 -9.765 -1.109 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.323 -11.827 0.068 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.071 -11.705 0.023 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.678 -11.711 -2.618 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.163 -12.473 -2.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.342 -13.862 -2.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.202 -14.333 -1.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.611 -13.514 -0.939 1.00 0.00 H new ATOM 238 N PHE A 19 -6.552 -6.053 0.274 1.00 0.00 N ATOM 239 CA PHE A 19 -7.523 -5.095 0.790 1.00 0.00 C ATOM 240 C PHE A 19 -8.884 -5.289 0.128 1.00 0.00 C ATOM 241 O PHE A 19 -8.980 -5.834 -0.972 1.00 0.00 O ATOM 242 CB PHE A 19 -7.031 -3.664 0.560 1.00 0.00 C ATOM 243 CG PHE A 19 -5.658 -3.407 1.112 1.00 0.00 C ATOM 244 CD1 PHE A 19 -4.530 -3.796 0.409 1.00 0.00 C ATOM 245 CD2 PHE A 19 -5.495 -2.776 2.335 1.00 0.00 C ATOM 246 CE1 PHE A 19 -3.265 -3.561 0.913 1.00 0.00 C ATOM 247 CE2 PHE A 19 -4.233 -2.537 2.844 1.00 0.00 C ATOM 248 CZ PHE A 19 -3.116 -2.931 2.134 1.00 0.00 C ATOM 0 H PHE A 19 -6.483 -6.077 -0.743 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.632 -5.267 1.861 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.029 -3.457 -0.510 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.734 -2.968 1.018 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.640 -4.289 -0.545 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.364 -2.468 2.897 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.394 -3.869 0.354 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.120 -2.042 3.797 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.129 -2.747 2.532 1.00 0.00 H new ATOM 258 N LYS A 20 -9.934 -4.840 0.806 1.00 0.00 N ATOM 259 CA LYS A 20 -11.291 -4.963 0.286 1.00 0.00 C ATOM 260 C LYS A 20 -11.613 -3.817 -0.668 1.00 0.00 C ATOM 261 O LYS A 20 -12.170 -4.030 -1.745 1.00 0.00 O ATOM 262 CB LYS A 20 -12.300 -4.984 1.435 1.00 0.00 C ATOM 263 CG LYS A 20 -13.747 -4.998 0.974 1.00 0.00 C ATOM 264 CD LYS A 20 -14.708 -4.979 2.151 1.00 0.00 C ATOM 265 CE LYS A 20 -14.992 -6.384 2.662 1.00 0.00 C ATOM 266 NZ LYS A 20 -15.484 -6.374 4.067 1.00 0.00 N ATOM 0 H LYS A 20 -9.872 -4.387 1.718 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.359 -5.901 -0.265 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.116 -5.863 2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.137 -4.111 2.066 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.935 -4.134 0.336 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.929 -5.887 0.369 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.287 -4.376 2.956 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.642 -4.504 1.852 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.734 -6.861 2.021 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.084 -6.984 2.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.666 -7.350 4.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.766 -5.942 4.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -16.364 -5.823 4.123 1.00 0.00 H new ATOM 280 N SER A 21 -11.259 -2.601 -0.265 1.00 0.00 N ATOM 281 CA SER A 21 -11.513 -1.420 -1.083 1.00 0.00 C ATOM 282 C SER A 21 -10.204 -0.783 -1.538 1.00 0.00 C ATOM 283 O SER A 21 -9.126 -1.145 -1.067 1.00 0.00 O ATOM 284 CB SER A 21 -12.345 -0.402 -0.301 1.00 0.00 C ATOM 285 OG SER A 21 -13.677 -0.853 -0.132 1.00 0.00 O ATOM 0 H SER A 21 -10.796 -2.407 0.623 1.00 0.00 H new ATOM 0 HA SER A 21 -12.071 -1.732 -1.966 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.890 -0.229 0.674 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.345 0.553 -0.827 1.00 0.00 H new ATOM 0 HG SER A 21 -14.187 -0.185 0.372 1.00 0.00 H new ATOM 291 N LYS A 22 -10.306 0.170 -2.459 1.00 0.00 N ATOM 292 CA LYS A 22 -9.132 0.861 -2.979 1.00 0.00 C ATOM 293 C LYS A 22 -8.546 1.802 -1.931 1.00 0.00 C ATOM 294 O LYS A 22 -7.401 1.641 -1.510 1.00 0.00 O ATOM 295 CB LYS A 22 -9.496 1.649 -4.240 1.00 0.00 C ATOM 296 CG LYS A 22 -8.300 1.981 -5.115 1.00 0.00 C ATOM 297 CD LYS A 22 -8.708 2.179 -6.565 1.00 0.00 C ATOM 298 CE LYS A 22 -9.292 3.564 -6.795 1.00 0.00 C ATOM 299 NZ LYS A 22 -10.684 3.672 -6.277 1.00 0.00 N ATOM 0 H LYS A 22 -11.190 0.481 -2.861 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.381 0.112 -3.230 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.214 1.073 -4.824 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.991 2.575 -3.949 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.817 2.886 -4.745 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.566 1.178 -5.049 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.841 2.036 -7.211 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.441 1.423 -6.844 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.664 4.309 -6.306 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.283 3.790 -7.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.252 4.254 -6.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.103 2.723 -6.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.671 4.115 -5.336 1.00 0.00 H new ATOM 313 N GLY A 23 -9.339 2.783 -1.512 1.00 0.00 N ATOM 314 CA GLY A 23 -8.881 3.733 -0.516 1.00 0.00 C ATOM 315 C GLY A 23 -8.011 3.088 0.544 1.00 0.00 C ATOM 316 O GLY A 23 -6.850 3.461 0.718 1.00 0.00 O ATOM 0 H GLY A 23 -10.291 2.937 -1.845 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.320 4.528 -1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.743 4.199 -0.039 1.00 0.00 H new ATOM 320 N THR A 24 -8.572 2.116 1.257 1.00 0.00 N ATOM 321 CA THR A 24 -7.841 1.419 2.308 1.00 0.00 C ATOM 322 C THR A 24 -6.450 1.012 1.833 1.00 0.00 C ATOM 323 O THR A 24 -5.474 1.118 2.576 1.00 0.00 O ATOM 324 CB THR A 24 -8.597 0.164 2.781 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.987 0.464 2.948 1.00 0.00 O ATOM 326 CG2 THR A 24 -8.023 -0.352 4.092 1.00 0.00 C ATOM 0 H THR A 24 -9.531 1.794 1.125 1.00 0.00 H new ATOM 0 HA THR A 24 -7.748 2.114 3.143 1.00 0.00 H new ATOM 0 HB THR A 24 -8.481 -0.610 2.023 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.461 -0.340 3.247 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.573 -1.239 4.406 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.972 -0.607 3.954 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.112 0.420 4.857 1.00 0.00 H new ATOM 334 N LEU A 25 -6.367 0.547 0.591 1.00 0.00 N ATOM 335 CA LEU A 25 -5.095 0.124 0.016 1.00 0.00 C ATOM 336 C LEU A 25 -4.238 1.330 -0.355 1.00 0.00 C ATOM 337 O LEU A 25 -3.013 1.298 -0.228 1.00 0.00 O ATOM 338 CB LEU A 25 -5.335 -0.745 -1.219 1.00 0.00 C ATOM 339 CG LEU A 25 -4.181 -0.823 -2.219 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.100 -1.766 -1.715 1.00 0.00 C ATOM 341 CD2 LEU A 25 -4.687 -1.269 -3.583 1.00 0.00 C ATOM 0 H LEU A 25 -7.165 0.453 -0.037 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.562 -0.461 0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.571 -1.756 -0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.215 -0.367 -1.739 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.747 0.172 -2.322 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.287 -1.808 -2.440 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.717 -1.404 -0.761 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.520 -2.763 -1.582 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.852 -1.319 -4.282 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.147 -2.253 -3.496 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.424 -0.555 -3.949 1.00 0.00 H new ATOM 353 N LYS A 26 -4.889 2.394 -0.812 1.00 0.00 N ATOM 354 CA LYS A 26 -4.188 3.613 -1.198 1.00 0.00 C ATOM 355 C LYS A 26 -3.352 4.150 -0.041 1.00 0.00 C ATOM 356 O LYS A 26 -2.151 4.380 -0.185 1.00 0.00 O ATOM 357 CB LYS A 26 -5.188 4.678 -1.655 1.00 0.00 C ATOM 358 CG LYS A 26 -4.545 6.013 -1.988 1.00 0.00 C ATOM 359 CD LYS A 26 -4.493 6.924 -0.773 1.00 0.00 C ATOM 360 CE LYS A 26 -5.741 7.787 -0.669 1.00 0.00 C ATOM 361 NZ LYS A 26 -5.682 8.961 -1.584 1.00 0.00 N ATOM 0 H LYS A 26 -5.902 2.437 -0.924 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.520 3.371 -2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.720 4.312 -2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.931 4.827 -0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.535 5.848 -2.364 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.107 6.500 -2.785 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.389 6.322 0.130 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.612 7.563 -0.833 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.619 7.186 -0.906 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.859 8.133 0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.551 9.524 -1.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.859 9.549 -1.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.595 8.631 -2.567 1.00 0.00 H new ATOM 375 N SER A 27 -3.994 4.347 1.106 1.00 0.00 N ATOM 376 CA SER A 27 -3.309 4.859 2.287 1.00 0.00 C ATOM 377 C SER A 27 -2.136 3.960 2.668 1.00 0.00 C ATOM 378 O SER A 27 -1.269 4.349 3.450 1.00 0.00 O ATOM 379 CB SER A 27 -4.284 4.968 3.461 1.00 0.00 C ATOM 380 OG SER A 27 -3.630 5.444 4.625 1.00 0.00 O ATOM 0 H SER A 27 -4.987 4.160 1.243 1.00 0.00 H new ATOM 0 HA SER A 27 -2.923 5.851 2.051 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.101 5.640 3.198 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.727 3.992 3.662 1.00 0.00 H new ATOM 0 HG SER A 27 -2.667 5.280 4.549 1.00 0.00 H new ATOM 386 N HIS A 28 -2.117 2.754 2.108 1.00 0.00 N ATOM 387 CA HIS A 28 -1.051 1.798 2.387 1.00 0.00 C ATOM 388 C HIS A 28 0.067 1.915 1.356 1.00 0.00 C ATOM 389 O HIS A 28 1.244 2.002 1.707 1.00 0.00 O ATOM 390 CB HIS A 28 -1.605 0.373 2.398 1.00 0.00 C ATOM 391 CG HIS A 28 -0.555 -0.679 2.210 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.114 -1.270 3.261 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.062 -1.246 1.085 1.00 0.00 C ATOM 394 CE1 HIS A 28 0.975 -2.154 2.790 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.887 -2.160 1.472 1.00 0.00 N ATOM 0 H HIS A 28 -2.827 2.416 1.459 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.639 2.027 3.370 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.117 0.198 3.344 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.351 0.276 1.609 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -0.033 -1.058 4.248 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.359 -1.022 0.071 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.638 -2.768 3.382 1.00 0.00 H new ATOM 403 N LYS A 29 -0.309 1.914 0.081 1.00 0.00 N ATOM 404 CA LYS A 29 0.661 2.020 -1.003 1.00 0.00 C ATOM 405 C LYS A 29 1.598 3.203 -0.781 1.00 0.00 C ATOM 406 O LYS A 29 2.807 3.099 -0.990 1.00 0.00 O ATOM 407 CB LYS A 29 -0.058 2.170 -2.345 1.00 0.00 C ATOM 408 CG LYS A 29 -0.849 0.939 -2.752 1.00 0.00 C ATOM 409 CD LYS A 29 -1.466 1.103 -4.131 1.00 0.00 C ATOM 410 CE LYS A 29 -0.497 0.688 -5.228 1.00 0.00 C ATOM 411 NZ LYS A 29 -0.812 1.349 -6.525 1.00 0.00 N ATOM 0 H LYS A 29 -1.279 1.841 -0.227 1.00 0.00 H new ATOM 0 HA LYS A 29 1.255 1.106 -1.016 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.733 3.024 -2.293 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.677 2.391 -3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.195 0.067 -2.746 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.635 0.752 -2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.373 0.502 -4.199 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.760 2.142 -4.278 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.520 0.941 -4.929 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.532 -0.394 -5.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.130 1.041 -7.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.773 1.088 -6.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.753 2.381 -6.412 1.00 0.00 H new ATOM 425 N LEU A 30 1.033 4.328 -0.354 1.00 0.00 N ATOM 426 CA LEU A 30 1.818 5.531 -0.102 1.00 0.00 C ATOM 427 C LEU A 30 3.122 5.190 0.613 1.00 0.00 C ATOM 428 O LEU A 30 4.183 5.719 0.278 1.00 0.00 O ATOM 429 CB LEU A 30 1.010 6.525 0.733 1.00 0.00 C ATOM 430 CG LEU A 30 -0.210 7.142 0.048 1.00 0.00 C ATOM 431 CD1 LEU A 30 -1.059 7.903 1.053 1.00 0.00 C ATOM 432 CD2 LEU A 30 0.223 8.057 -1.089 1.00 0.00 C ATOM 0 H LEU A 30 0.034 4.431 -0.175 1.00 0.00 H new ATOM 0 HA LEU A 30 2.060 5.986 -1.063 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.676 6.020 1.639 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.674 7.332 1.044 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.814 6.337 -0.370 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.922 8.335 0.547 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.399 7.221 1.832 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.465 8.700 1.501 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.658 8.487 -1.565 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.849 8.857 -0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.788 7.483 -1.823 1.00 0.00 H new ATOM 444 N LEU A 31 3.036 4.302 1.597 1.00 0.00 N ATOM 445 CA LEU A 31 4.210 3.888 2.358 1.00 0.00 C ATOM 446 C LEU A 31 5.313 3.390 1.430 1.00 0.00 C ATOM 447 O LEU A 31 6.484 3.734 1.600 1.00 0.00 O ATOM 448 CB LEU A 31 3.834 2.791 3.356 1.00 0.00 C ATOM 449 CG LEU A 31 2.696 3.124 4.322 1.00 0.00 C ATOM 450 CD1 LEU A 31 2.059 1.850 4.855 1.00 0.00 C ATOM 451 CD2 LEU A 31 3.203 3.989 5.466 1.00 0.00 C ATOM 0 H LEU A 31 2.166 3.855 1.887 1.00 0.00 H new ATOM 0 HA LEU A 31 4.583 4.755 2.903 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.559 1.897 2.796 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.719 2.541 3.941 1.00 0.00 H new ATOM 0 HG LEU A 31 1.936 3.686 3.779 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.251 2.106 5.541 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.659 1.268 4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.809 1.261 5.382 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.380 4.216 6.143 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.982 3.454 6.009 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.611 4.918 5.067 1.00 0.00 H new ATOM 463 N HIS A 32 4.933 2.581 0.447 1.00 0.00 N ATOM 464 CA HIS A 32 5.890 2.038 -0.510 1.00 0.00 C ATOM 465 C HIS A 32 6.541 3.155 -1.320 1.00 0.00 C ATOM 466 O HIS A 32 7.759 3.176 -1.502 1.00 0.00 O ATOM 467 CB HIS A 32 5.199 1.049 -1.449 1.00 0.00 C ATOM 468 CG HIS A 32 4.901 -0.274 -0.812 1.00 0.00 C ATOM 469 ND1 HIS A 32 5.883 -1.161 -0.426 1.00 0.00 N ATOM 470 CD2 HIS A 32 3.722 -0.857 -0.492 1.00 0.00 C ATOM 471 CE1 HIS A 32 5.321 -2.234 0.103 1.00 0.00 C ATOM 472 NE2 HIS A 32 4.011 -2.074 0.075 1.00 0.00 N ATOM 0 H HIS A 32 3.969 2.287 0.292 1.00 0.00 H new ATOM 0 HA HIS A 32 6.668 1.516 0.048 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.268 1.489 -1.806 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.831 0.888 -2.323 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.887 -1.013 -0.532 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.738 -0.442 -0.653 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.844 -3.095 0.492 1.00 0.00 H new ATOM 480 N THR A 33 5.723 4.083 -1.805 1.00 0.00 N ATOM 481 CA THR A 33 6.219 5.202 -2.596 1.00 0.00 C ATOM 482 C THR A 33 6.774 6.305 -1.702 1.00 0.00 C ATOM 483 O THR A 33 6.577 6.290 -0.487 1.00 0.00 O ATOM 484 CB THR A 33 5.112 5.791 -3.491 1.00 0.00 C ATOM 485 OG1 THR A 33 3.978 6.153 -2.695 1.00 0.00 O ATOM 486 CG2 THR A 33 4.691 4.793 -4.559 1.00 0.00 C ATOM 0 H THR A 33 4.713 4.082 -1.664 1.00 0.00 H new ATOM 0 HA THR A 33 7.018 4.813 -3.227 1.00 0.00 H new ATOM 0 HB THR A 33 5.508 6.680 -3.983 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.184 6.009 -1.748 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.909 5.231 -5.178 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.550 4.543 -5.182 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.313 3.888 -4.083 1.00 0.00 H new ATOM 494 N ALA A 34 7.469 7.260 -2.311 1.00 0.00 N ATOM 495 CA ALA A 34 8.051 8.372 -1.569 1.00 0.00 C ATOM 496 C ALA A 34 7.701 9.707 -2.218 1.00 0.00 C ATOM 497 O ALA A 34 7.865 9.884 -3.425 1.00 0.00 O ATOM 498 CB ALA A 34 9.561 8.210 -1.473 1.00 0.00 C ATOM 0 H ALA A 34 7.643 7.286 -3.316 1.00 0.00 H new ATOM 0 HA ALA A 34 7.631 8.365 -0.563 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.982 9.047 -0.917 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.795 7.278 -0.958 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.989 8.188 -2.475 1.00 0.00 H new ATOM 504 N ASP A 35 7.217 10.643 -1.409 1.00 0.00 N ATOM 505 CA ASP A 35 6.844 11.963 -1.904 1.00 0.00 C ATOM 506 C ASP A 35 7.792 12.417 -3.009 1.00 0.00 C ATOM 507 O ASP A 35 8.923 12.822 -2.743 1.00 0.00 O ATOM 508 CB ASP A 35 6.848 12.980 -0.761 1.00 0.00 C ATOM 509 CG ASP A 35 5.576 12.930 0.063 1.00 0.00 C ATOM 510 OD1 ASP A 35 4.539 13.434 -0.416 1.00 0.00 O ATOM 511 OD2 ASP A 35 5.619 12.386 1.186 1.00 0.00 O ATOM 0 H ASP A 35 7.074 10.512 -0.408 1.00 0.00 H new ATOM 0 HA ASP A 35 5.838 11.898 -2.318 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.704 12.791 -0.114 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.973 13.982 -1.171 1.00 0.00 H new ATOM 516 N GLY A 36 7.323 12.346 -4.251 1.00 0.00 N ATOM 517 CA GLY A 36 8.143 12.752 -5.378 1.00 0.00 C ATOM 518 C GLY A 36 8.639 14.179 -5.250 1.00 0.00 C ATOM 519 O GLY A 36 8.767 14.862 -6.265 1.00 0.00 O ATOM 0 H GLY A 36 6.390 12.015 -4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 36 8.997 12.080 -5.463 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.566 12.652 -6.298 1.00 0.00 H new TER 523 GLY A 36 HETATM 524 ZN ZN A 181 2.167 -3.072 0.135 1.00 0.00 ZN