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 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 24 THR OG1 : rot -170:sc= -0.2 USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.0591 (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 5 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 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -2.97! C(o=-3!,f=-3.2!) USER MOD Single : A 14 MET CE :methyl 155:sc= -0.535 (180deg=-1.32) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 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 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -144:sc= -0.703 (180deg=-1.55!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.104 -26.037 -3.437 1.00 0.00 N ATOM 2 CA GLY A 1 -2.925 -24.640 -3.086 1.00 0.00 C ATOM 3 C GLY A 1 -3.213 -24.368 -1.623 1.00 0.00 C ATOM 4 O GLY A 1 -3.213 -25.285 -0.803 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.313 -26.349 -4.036 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.130 -26.612 -2.571 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.998 -26.153 -3.956 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.902 -24.340 -3.314 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.582 -24.027 -3.703 1.00 0.00 H new ATOM 8 N SER A 2 -3.457 -23.103 -1.295 1.00 0.00 N ATOM 9 CA SER A 2 -3.742 -22.711 0.080 1.00 0.00 C ATOM 10 C SER A 2 -5.086 -21.995 0.174 1.00 0.00 C ATOM 11 O SER A 2 -5.707 -21.683 -0.842 1.00 0.00 O ATOM 12 CB SER A 2 -2.631 -21.806 0.616 1.00 0.00 C ATOM 13 OG SER A 2 -2.365 -20.741 -0.280 1.00 0.00 O ATOM 0 H SER A 2 -3.463 -22.332 -1.963 1.00 0.00 H new ATOM 0 HA SER A 2 -3.789 -23.615 0.687 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.921 -21.405 1.587 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.724 -22.391 0.771 1.00 0.00 H new ATOM 0 HG SER A 2 -1.653 -20.176 0.086 1.00 0.00 H new ATOM 19 N SER A 3 -5.528 -21.738 1.400 1.00 0.00 N ATOM 20 CA SER A 3 -6.800 -21.063 1.628 1.00 0.00 C ATOM 21 C SER A 3 -6.664 -19.559 1.408 1.00 0.00 C ATOM 22 O SER A 3 -5.858 -18.895 2.059 1.00 0.00 O ATOM 23 CB SER A 3 -7.301 -21.338 3.047 1.00 0.00 C ATOM 24 OG SER A 3 -7.632 -22.706 3.215 1.00 0.00 O ATOM 0 H SER A 3 -5.024 -21.987 2.251 1.00 0.00 H new ATOM 0 HA SER A 3 -7.523 -21.454 0.913 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.534 -21.055 3.768 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.176 -20.721 3.253 1.00 0.00 H new ATOM 0 HG SER A 3 -7.948 -22.856 4.130 1.00 0.00 H new ATOM 30 N GLY A 4 -7.459 -19.028 0.484 1.00 0.00 N ATOM 31 CA GLY A 4 -7.412 -17.607 0.193 1.00 0.00 C ATOM 32 C GLY A 4 -8.697 -17.101 -0.432 1.00 0.00 C ATOM 33 O GLY A 4 -9.620 -17.875 -0.684 1.00 0.00 O ATOM 0 H GLY A 4 -8.135 -19.556 -0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.218 -17.057 1.114 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.579 -17.404 -0.481 1.00 0.00 H new ATOM 37 N SER A 5 -8.758 -15.796 -0.681 1.00 0.00 N ATOM 38 CA SER A 5 -9.942 -15.186 -1.275 1.00 0.00 C ATOM 39 C SER A 5 -9.664 -14.747 -2.710 1.00 0.00 C ATOM 40 O SER A 5 -8.511 -14.589 -3.110 1.00 0.00 O ATOM 41 CB SER A 5 -10.397 -13.987 -0.441 1.00 0.00 C ATOM 42 OG SER A 5 -11.774 -13.719 -0.643 1.00 0.00 O ATOM 0 H SER A 5 -8.002 -15.142 -0.481 1.00 0.00 H new ATOM 0 HA SER A 5 -10.737 -15.931 -1.289 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.213 -14.184 0.615 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.809 -13.109 -0.709 1.00 0.00 H new ATOM 0 HG SER A 5 -12.041 -12.950 -0.098 1.00 0.00 H new ATOM 48 N SER A 6 -10.730 -14.549 -3.478 1.00 0.00 N ATOM 49 CA SER A 6 -10.603 -14.131 -4.870 1.00 0.00 C ATOM 50 C SER A 6 -11.898 -13.497 -5.367 1.00 0.00 C ATOM 51 O SER A 6 -12.983 -14.044 -5.177 1.00 0.00 O ATOM 52 CB SER A 6 -10.235 -15.326 -5.752 1.00 0.00 C ATOM 53 OG SER A 6 -9.511 -14.911 -6.897 1.00 0.00 O ATOM 0 H SER A 6 -11.692 -14.671 -3.160 1.00 0.00 H new ATOM 0 HA SER A 6 -9.809 -13.387 -4.929 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.639 -16.035 -5.178 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.141 -15.847 -6.060 1.00 0.00 H new ATOM 0 HG SER A 6 -9.286 -15.693 -7.443 1.00 0.00 H new ATOM 59 N GLY A 7 -11.775 -12.338 -6.007 1.00 0.00 N ATOM 60 CA GLY A 7 -12.942 -11.647 -6.522 1.00 0.00 C ATOM 61 C GLY A 7 -12.808 -10.140 -6.438 1.00 0.00 C ATOM 62 O GLY A 7 -13.455 -9.496 -5.612 1.00 0.00 O ATOM 0 H GLY A 7 -10.887 -11.865 -6.178 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.103 -11.937 -7.560 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.823 -11.962 -5.963 1.00 0.00 H new ATOM 66 N LYS A 8 -11.964 -9.574 -7.295 1.00 0.00 N ATOM 67 CA LYS A 8 -11.745 -8.132 -7.315 1.00 0.00 C ATOM 68 C LYS A 8 -11.229 -7.642 -5.966 1.00 0.00 C ATOM 69 O LYS A 8 -11.747 -6.675 -5.405 1.00 0.00 O ATOM 70 CB LYS A 8 -13.043 -7.404 -7.671 1.00 0.00 C ATOM 71 CG LYS A 8 -12.821 -6.040 -8.303 1.00 0.00 C ATOM 72 CD LYS A 8 -12.458 -6.159 -9.773 1.00 0.00 C ATOM 73 CE LYS A 8 -13.670 -6.519 -10.619 1.00 0.00 C ATOM 74 NZ LYS A 8 -13.442 -6.238 -12.064 1.00 0.00 N ATOM 0 H LYS A 8 -11.420 -10.092 -7.985 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.993 -7.914 -8.073 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.621 -8.023 -8.357 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.642 -7.284 -6.768 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.724 -5.438 -8.198 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.026 -5.517 -7.772 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.036 -5.217 -10.122 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.687 -6.919 -9.898 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.904 -7.575 -10.487 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.536 -5.955 -10.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.291 -6.497 -12.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.244 -5.225 -12.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.632 -6.795 -12.402 1.00 0.00 H new ATOM 88 N THR A 9 -10.203 -8.312 -5.450 1.00 0.00 N ATOM 89 CA THR A 9 -9.616 -7.944 -4.168 1.00 0.00 C ATOM 90 C THR A 9 -8.291 -7.215 -4.359 1.00 0.00 C ATOM 91 O THR A 9 -7.290 -7.817 -4.749 1.00 0.00 O ATOM 92 CB THR A 9 -9.385 -9.182 -3.280 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.580 -9.968 -3.215 1.00 0.00 O ATOM 94 CG2 THR A 9 -8.966 -8.770 -1.877 1.00 0.00 C ATOM 0 H THR A 9 -9.761 -9.113 -5.901 1.00 0.00 H new ATOM 0 HA THR A 9 -10.325 -7.279 -3.675 1.00 0.00 H new ATOM 0 HB THR A 9 -8.584 -9.775 -3.722 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.424 -10.754 -2.650 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.809 -9.660 -1.268 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.040 -8.196 -1.927 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.748 -8.158 -1.429 1.00 0.00 H new ATOM 102 N HIS A 10 -8.291 -5.915 -4.082 1.00 0.00 N ATOM 103 CA HIS A 10 -7.088 -5.103 -4.222 1.00 0.00 C ATOM 104 C HIS A 10 -5.902 -5.765 -3.526 1.00 0.00 C ATOM 105 O HIS A 10 -5.826 -5.792 -2.297 1.00 0.00 O ATOM 106 CB HIS A 10 -7.319 -3.707 -3.644 1.00 0.00 C ATOM 107 CG HIS A 10 -8.259 -2.871 -4.456 1.00 0.00 C ATOM 108 ND1 HIS A 10 -7.833 -1.930 -5.370 1.00 0.00 N ATOM 109 CD2 HIS A 10 -9.612 -2.839 -4.489 1.00 0.00 C ATOM 110 CE1 HIS A 10 -8.883 -1.354 -5.928 1.00 0.00 C ATOM 111 NE2 HIS A 10 -9.975 -1.889 -5.412 1.00 0.00 N ATOM 0 H HIS A 10 -9.111 -5.401 -3.759 1.00 0.00 H new ATOM 0 HA HIS A 10 -6.861 -5.015 -5.284 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.712 -3.802 -2.632 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.362 -3.192 -3.567 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -10.282 -3.447 -3.899 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -8.854 -0.578 -6.678 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.932 -1.637 -5.659 1.00 0.00 H new ATOM 119 N LEU A 11 -4.979 -6.298 -4.318 1.00 0.00 N ATOM 120 CA LEU A 11 -3.797 -6.961 -3.778 1.00 0.00 C ATOM 121 C LEU A 11 -2.545 -6.124 -4.021 1.00 0.00 C ATOM 122 O LEU A 11 -2.375 -5.537 -5.090 1.00 0.00 O ATOM 123 CB LEU A 11 -3.630 -8.344 -4.411 1.00 0.00 C ATOM 124 CG LEU A 11 -2.233 -8.959 -4.320 1.00 0.00 C ATOM 125 CD1 LEU A 11 -1.917 -9.357 -2.886 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.118 -10.161 -5.246 1.00 0.00 C ATOM 0 H LEU A 11 -5.026 -6.284 -5.337 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.933 -7.074 -2.703 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.337 -9.026 -3.938 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.908 -8.276 -5.463 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.506 -8.211 -4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.919 -9.793 -2.841 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.957 -8.475 -2.246 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.648 -10.089 -2.542 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.117 -10.586 -5.168 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.854 -10.912 -4.960 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.300 -9.847 -6.274 1.00 0.00 H new ATOM 138 N CYS A 12 -1.670 -6.074 -3.022 1.00 0.00 N ATOM 139 CA CYS A 12 -0.433 -5.311 -3.125 1.00 0.00 C ATOM 140 C CYS A 12 0.727 -6.210 -3.543 1.00 0.00 C ATOM 141 O CYS A 12 1.245 -6.986 -2.739 1.00 0.00 O ATOM 142 CB CYS A 12 -0.113 -4.634 -1.791 1.00 0.00 C ATOM 143 SG CYS A 12 1.022 -3.216 -1.930 1.00 0.00 S ATOM 0 H CYS A 12 -1.796 -6.554 -2.131 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.570 -4.546 -3.889 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.044 -4.297 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.324 -5.371 -1.117 1.00 0.00 H new ATOM 148 N ASP A 13 1.130 -6.100 -4.804 1.00 0.00 N ATOM 149 CA ASP A 13 2.229 -6.901 -5.329 1.00 0.00 C ATOM 150 C ASP A 13 3.555 -6.481 -4.702 1.00 0.00 C ATOM 151 O ASP A 13 4.543 -7.213 -4.766 1.00 0.00 O ATOM 152 CB ASP A 13 2.306 -6.767 -6.850 1.00 0.00 C ATOM 153 CG ASP A 13 0.936 -6.743 -7.499 1.00 0.00 C ATOM 154 OD1 ASP A 13 0.237 -7.777 -7.449 1.00 0.00 O ATOM 155 OD2 ASP A 13 0.562 -5.689 -8.055 1.00 0.00 O ATOM 0 H ASP A 13 0.711 -5.463 -5.482 1.00 0.00 H new ATOM 0 HA ASP A 13 2.040 -7.944 -5.073 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.842 -5.852 -7.105 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.883 -7.598 -7.256 1.00 0.00 H new ATOM 160 N MET A 14 3.570 -5.298 -4.097 1.00 0.00 N ATOM 161 CA MET A 14 4.775 -4.781 -3.458 1.00 0.00 C ATOM 162 C MET A 14 5.164 -5.639 -2.258 1.00 0.00 C ATOM 163 O MET A 14 6.303 -6.097 -2.153 1.00 0.00 O ATOM 164 CB MET A 14 4.562 -3.332 -3.016 1.00 0.00 C ATOM 165 CG MET A 14 4.621 -2.333 -4.160 1.00 0.00 C ATOM 166 SD MET A 14 3.201 -2.458 -5.265 1.00 0.00 S ATOM 167 CE MET A 14 2.373 -0.906 -4.929 1.00 0.00 C ATOM 0 H MET A 14 2.762 -4.679 -4.036 1.00 0.00 H new ATOM 0 HA MET A 14 5.586 -4.816 -4.186 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.594 -3.250 -2.522 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.320 -3.071 -2.277 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.672 -1.323 -3.753 1.00 0.00 H new ATOM 0 HG3 MET A 14 5.536 -2.493 -4.731 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.770 -0.621 -5.791 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.729 -1.019 -4.057 1.00 0.00 H new ATOM 0 HE3 MET A 14 3.116 -0.132 -4.734 1.00 0.00 H new ATOM 177 N CYS A 15 4.213 -5.852 -1.355 1.00 0.00 N ATOM 178 CA CYS A 15 4.457 -6.654 -0.162 1.00 0.00 C ATOM 179 C CYS A 15 3.632 -7.938 -0.192 1.00 0.00 C ATOM 180 O CYS A 15 4.103 -9.000 0.213 1.00 0.00 O ATOM 181 CB CYS A 15 4.123 -5.849 1.096 1.00 0.00 C ATOM 182 SG CYS A 15 2.400 -5.263 1.167 1.00 0.00 S ATOM 0 H CYS A 15 3.266 -5.480 -1.427 1.00 0.00 H new ATOM 0 HA CYS A 15 5.513 -6.922 -0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.322 -6.465 1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.791 -4.989 1.152 1.00 0.00 H new ATOM 187 N GLY A 16 2.398 -7.831 -0.675 1.00 0.00 N ATOM 188 CA GLY A 16 1.528 -8.990 -0.749 1.00 0.00 C ATOM 189 C GLY A 16 0.355 -8.896 0.207 1.00 0.00 C ATOM 190 O GLY A 16 -0.099 -9.906 0.746 1.00 0.00 O ATOM 0 H GLY A 16 1.985 -6.963 -1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.155 -9.096 -1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.104 -9.888 -0.525 1.00 0.00 H new ATOM 194 N LYS A 17 -0.136 -7.681 0.421 1.00 0.00 N ATOM 195 CA LYS A 17 -1.263 -7.457 1.319 1.00 0.00 C ATOM 196 C LYS A 17 -2.572 -7.378 0.540 1.00 0.00 C ATOM 197 O LYS A 17 -2.631 -6.785 -0.537 1.00 0.00 O ATOM 198 CB LYS A 17 -1.055 -6.171 2.121 1.00 0.00 C ATOM 199 CG LYS A 17 -0.314 -6.382 3.430 1.00 0.00 C ATOM 200 CD LYS A 17 -0.706 -5.343 4.467 1.00 0.00 C ATOM 201 CE LYS A 17 -1.996 -5.723 5.176 1.00 0.00 C ATOM 202 NZ LYS A 17 -1.756 -6.679 6.292 1.00 0.00 N ATOM 0 H LYS A 17 0.229 -6.835 -0.016 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.321 -8.301 2.007 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.501 -5.458 1.511 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.026 -5.723 2.331 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.529 -7.379 3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.760 -6.333 3.253 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.095 -5.237 5.199 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.827 -4.373 3.984 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.475 -4.824 5.565 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.687 -6.168 4.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.660 -6.913 6.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.322 -7.547 5.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.117 -6.246 6.989 1.00 0.00 H new ATOM 216 N LYS A 18 -3.621 -7.976 1.093 1.00 0.00 N ATOM 217 CA LYS A 18 -4.931 -7.971 0.453 1.00 0.00 C ATOM 218 C LYS A 18 -5.867 -6.979 1.136 1.00 0.00 C ATOM 219 O LYS A 18 -5.971 -6.952 2.362 1.00 0.00 O ATOM 220 CB LYS A 18 -5.544 -9.373 0.488 1.00 0.00 C ATOM 221 CG LYS A 18 -5.222 -10.208 -0.740 1.00 0.00 C ATOM 222 CD LYS A 18 -5.516 -11.681 -0.505 1.00 0.00 C ATOM 223 CE LYS A 18 -4.976 -12.544 -1.635 1.00 0.00 C ATOM 224 NZ LYS A 18 -3.559 -12.938 -1.405 1.00 0.00 N ATOM 0 H LYS A 18 -3.590 -8.471 1.984 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.799 -7.664 -0.585 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.187 -9.895 1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.626 -9.285 0.584 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.806 -9.850 -1.588 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.171 -10.083 -1.001 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.071 -11.996 0.439 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.592 -11.829 -0.415 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.590 -13.439 -1.733 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.053 -12.000 -2.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.229 -13.525 -2.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.968 -12.085 -1.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.489 -13.480 -0.520 1.00 0.00 H new ATOM 238 N PHE A 19 -6.547 -6.166 0.334 1.00 0.00 N ATOM 239 CA PHE A 19 -7.474 -5.172 0.861 1.00 0.00 C ATOM 240 C PHE A 19 -8.823 -5.258 0.153 1.00 0.00 C ATOM 241 O PHE A 19 -8.918 -5.752 -0.970 1.00 0.00 O ATOM 242 CB PHE A 19 -6.892 -3.766 0.705 1.00 0.00 C ATOM 243 CG PHE A 19 -5.559 -3.591 1.375 1.00 0.00 C ATOM 244 CD1 PHE A 19 -4.385 -3.869 0.694 1.00 0.00 C ATOM 245 CD2 PHE A 19 -5.480 -3.150 2.686 1.00 0.00 C ATOM 246 CE1 PHE A 19 -3.157 -3.709 1.307 1.00 0.00 C ATOM 247 CE2 PHE A 19 -4.255 -2.988 3.304 1.00 0.00 C ATOM 248 CZ PHE A 19 -3.092 -3.269 2.615 1.00 0.00 C ATOM 0 H PHE A 19 -6.473 -6.176 -0.683 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.625 -5.379 1.920 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.789 -3.540 -0.356 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.595 -3.043 1.118 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.430 -4.215 -0.328 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.386 -2.930 3.231 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.249 -3.928 0.764 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.207 -2.642 4.326 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.134 -3.145 3.097 1.00 0.00 H new ATOM 258 N LYS A 20 -9.866 -4.773 0.819 1.00 0.00 N ATOM 259 CA LYS A 20 -11.211 -4.793 0.256 1.00 0.00 C ATOM 260 C LYS A 20 -11.746 -3.376 0.076 1.00 0.00 C ATOM 261 O LYS A 20 -12.928 -3.115 0.304 1.00 0.00 O ATOM 262 CB LYS A 20 -12.152 -5.594 1.157 1.00 0.00 C ATOM 263 CG LYS A 20 -13.484 -5.925 0.506 1.00 0.00 C ATOM 264 CD LYS A 20 -13.408 -7.214 -0.294 1.00 0.00 C ATOM 265 CE LYS A 20 -14.756 -7.573 -0.900 1.00 0.00 C ATOM 266 NZ LYS A 20 -15.614 -8.322 0.059 1.00 0.00 N ATOM 0 H LYS A 20 -9.805 -4.361 1.750 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.161 -5.271 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.660 -6.522 1.449 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.335 -5.029 2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.252 -6.017 1.274 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.784 -5.107 -0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.668 -7.108 -1.087 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.070 -8.025 0.351 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.268 -6.663 -1.211 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.603 -8.174 -1.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -16.523 -8.548 -0.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.137 -9.203 0.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.782 -7.739 0.903 1.00 0.00 H new ATOM 280 N SER A 21 -10.870 -2.464 -0.335 1.00 0.00 N ATOM 281 CA SER A 21 -11.255 -1.073 -0.543 1.00 0.00 C ATOM 282 C SER A 21 -10.104 -0.276 -1.148 1.00 0.00 C ATOM 283 O SER A 21 -8.960 -0.378 -0.703 1.00 0.00 O ATOM 284 CB SER A 21 -11.690 -0.439 0.780 1.00 0.00 C ATOM 285 OG SER A 21 -11.914 0.952 0.629 1.00 0.00 O ATOM 0 H SER A 21 -9.889 -2.664 -0.530 1.00 0.00 H new ATOM 0 HA SER A 21 -12.093 -1.054 -1.240 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.601 -0.921 1.136 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.924 -0.607 1.537 1.00 0.00 H new ATOM 0 HG SER A 21 -12.193 1.334 1.488 1.00 0.00 H new ATOM 291 N LYS A 22 -10.414 0.519 -2.166 1.00 0.00 N ATOM 292 CA LYS A 22 -9.407 1.336 -2.834 1.00 0.00 C ATOM 293 C LYS A 22 -8.714 2.264 -1.841 1.00 0.00 C ATOM 294 O LYS A 22 -7.511 2.151 -1.607 1.00 0.00 O ATOM 295 CB LYS A 22 -10.049 2.158 -3.954 1.00 0.00 C ATOM 296 CG LYS A 22 -10.765 1.315 -4.995 1.00 0.00 C ATOM 297 CD LYS A 22 -10.805 2.010 -6.345 1.00 0.00 C ATOM 298 CE LYS A 22 -11.852 1.393 -7.259 1.00 0.00 C ATOM 299 NZ LYS A 22 -13.180 2.049 -7.102 1.00 0.00 N ATOM 0 H LYS A 22 -11.355 0.615 -2.547 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.660 0.669 -3.264 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.759 2.860 -3.517 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.278 2.750 -4.446 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.261 0.354 -5.095 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.782 1.109 -4.661 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.022 3.069 -6.204 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.825 1.946 -6.818 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.525 1.478 -8.295 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.944 0.329 -7.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.867 1.600 -7.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -13.504 1.946 -6.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.098 3.059 -7.336 1.00 0.00 H new ATOM 313 N GLY A 23 -9.481 3.181 -1.259 1.00 0.00 N ATOM 314 CA GLY A 23 -8.923 4.113 -0.298 1.00 0.00 C ATOM 315 C GLY A 23 -8.012 3.435 0.706 1.00 0.00 C ATOM 316 O GLY A 23 -6.904 3.905 0.969 1.00 0.00 O ATOM 0 H GLY A 23 -10.479 3.295 -1.436 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.364 4.885 -0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.734 4.613 0.232 1.00 0.00 H new ATOM 320 N THR A 24 -8.479 2.326 1.272 1.00 0.00 N ATOM 321 CA THR A 24 -7.700 1.583 2.255 1.00 0.00 C ATOM 322 C THR A 24 -6.338 1.191 1.695 1.00 0.00 C ATOM 323 O THR A 24 -5.300 1.532 2.263 1.00 0.00 O ATOM 324 CB THR A 24 -8.440 0.311 2.712 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.733 0.654 3.223 1.00 0.00 O ATOM 326 CG2 THR A 24 -7.644 -0.422 3.782 1.00 0.00 C ATOM 0 H THR A 24 -9.393 1.923 1.066 1.00 0.00 H new ATOM 0 HA THR A 24 -7.561 2.242 3.112 1.00 0.00 H new ATOM 0 HB THR A 24 -8.553 -0.347 1.851 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.133 -0.130 3.654 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.186 -1.317 4.090 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.671 -0.707 3.381 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.504 0.231 4.643 1.00 0.00 H new ATOM 334 N LEU A 25 -6.347 0.473 0.577 1.00 0.00 N ATOM 335 CA LEU A 25 -5.111 0.035 -0.062 1.00 0.00 C ATOM 336 C LEU A 25 -4.211 1.225 -0.379 1.00 0.00 C ATOM 337 O LEU A 25 -2.995 1.164 -0.197 1.00 0.00 O ATOM 338 CB LEU A 25 -5.422 -0.740 -1.343 1.00 0.00 C ATOM 339 CG LEU A 25 -4.281 -0.851 -2.354 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.287 -1.918 -1.922 1.00 0.00 C ATOM 341 CD2 LEU A 25 -4.825 -1.159 -3.742 1.00 0.00 C ATOM 0 H LEU A 25 -7.197 0.182 0.094 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.585 -0.620 0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.736 -1.747 -1.068 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.271 -0.265 -1.834 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.762 0.107 -2.393 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.482 -1.983 -2.654 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.872 -1.656 -0.949 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.793 -2.881 -1.854 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.998 -1.234 -4.448 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.369 -2.103 -3.718 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.498 -0.360 -4.055 1.00 0.00 H new ATOM 353 N LYS A 26 -4.816 2.308 -0.854 1.00 0.00 N ATOM 354 CA LYS A 26 -4.071 3.515 -1.194 1.00 0.00 C ATOM 355 C LYS A 26 -3.170 3.941 -0.040 1.00 0.00 C ATOM 356 O LYS A 26 -1.945 3.857 -0.132 1.00 0.00 O ATOM 357 CB LYS A 26 -5.034 4.650 -1.550 1.00 0.00 C ATOM 358 CG LYS A 26 -4.347 5.990 -1.750 1.00 0.00 C ATOM 359 CD LYS A 26 -5.309 7.034 -2.291 1.00 0.00 C ATOM 360 CE LYS A 26 -6.084 7.712 -1.172 1.00 0.00 C ATOM 361 NZ LYS A 26 -6.980 8.784 -1.687 1.00 0.00 N ATOM 0 H LYS A 26 -5.821 2.375 -1.013 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.444 3.294 -2.058 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.571 4.387 -2.461 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.777 4.747 -0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.932 6.332 -0.802 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.511 5.872 -2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.754 7.783 -2.856 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.006 6.563 -2.984 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.677 6.969 -0.639 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.385 8.138 -0.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.490 9.221 -0.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.412 9.507 -2.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.664 8.374 -2.354 1.00 0.00 H new ATOM 375 N SER A 27 -3.784 4.397 1.047 1.00 0.00 N ATOM 376 CA SER A 27 -3.037 4.839 2.219 1.00 0.00 C ATOM 377 C SER A 27 -1.851 3.918 2.486 1.00 0.00 C ATOM 378 O SER A 27 -0.773 4.370 2.874 1.00 0.00 O ATOM 379 CB SER A 27 -3.950 4.882 3.446 1.00 0.00 C ATOM 380 OG SER A 27 -3.198 5.053 4.635 1.00 0.00 O ATOM 0 H SER A 27 -4.797 4.470 1.141 1.00 0.00 H new ATOM 0 HA SER A 27 -2.659 5.842 2.021 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.665 5.699 3.343 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.527 3.959 3.506 1.00 0.00 H new ATOM 0 HG SER A 27 -3.804 5.079 5.405 1.00 0.00 H new ATOM 386 N HIS A 28 -2.057 2.622 2.274 1.00 0.00 N ATOM 387 CA HIS A 28 -1.005 1.635 2.491 1.00 0.00 C ATOM 388 C HIS A 28 0.053 1.719 1.395 1.00 0.00 C ATOM 389 O HIS A 28 1.252 1.656 1.669 1.00 0.00 O ATOM 390 CB HIS A 28 -1.599 0.227 2.536 1.00 0.00 C ATOM 391 CG HIS A 28 -0.588 -0.857 2.316 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.120 -1.445 3.342 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.170 -1.460 1.178 1.00 0.00 C ATOM 394 CE1 HIS A 28 0.932 -2.361 2.845 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.775 -2.390 1.534 1.00 0.00 N ATOM 0 H HIS A 28 -2.942 2.231 1.952 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.530 1.851 3.448 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.078 0.075 3.503 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.378 0.146 1.778 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.031 -1.210 4.330 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.516 -1.249 0.177 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.609 -2.981 3.414 1.00 0.00 H new ATOM 403 N LYS A 29 -0.398 1.861 0.154 1.00 0.00 N ATOM 404 CA LYS A 29 0.509 1.955 -0.984 1.00 0.00 C ATOM 405 C LYS A 29 1.452 3.144 -0.832 1.00 0.00 C ATOM 406 O LYS A 29 2.670 3.003 -0.952 1.00 0.00 O ATOM 407 CB LYS A 29 -0.285 2.084 -2.286 1.00 0.00 C ATOM 408 CG LYS A 29 -0.648 0.748 -2.911 1.00 0.00 C ATOM 409 CD LYS A 29 -1.402 0.930 -4.218 1.00 0.00 C ATOM 410 CE LYS A 29 -1.427 -0.355 -5.031 1.00 0.00 C ATOM 411 NZ LYS A 29 -2.463 -0.314 -6.101 1.00 0.00 N ATOM 0 H LYS A 29 -1.387 1.914 -0.090 1.00 0.00 H new ATOM 0 HA LYS A 29 1.105 1.043 -1.017 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.199 2.645 -2.090 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.298 2.664 -3.001 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.259 0.171 -3.091 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.259 0.173 -2.215 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.423 1.249 -4.009 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.934 1.722 -4.802 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.448 -0.520 -5.480 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.621 -1.200 -4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.883 -1.259 -6.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.205 0.366 -5.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.025 -0.021 -6.997 1.00 0.00 H new ATOM 425 N LEU A 30 0.883 4.315 -0.566 1.00 0.00 N ATOM 426 CA LEU A 30 1.673 5.529 -0.395 1.00 0.00 C ATOM 427 C LEU A 30 2.922 5.253 0.436 1.00 0.00 C ATOM 428 O LEU A 30 3.994 5.795 0.163 1.00 0.00 O ATOM 429 CB LEU A 30 0.833 6.619 0.272 1.00 0.00 C ATOM 430 CG LEU A 30 -0.441 7.031 -0.467 1.00 0.00 C ATOM 431 CD1 LEU A 30 -1.322 7.891 0.426 1.00 0.00 C ATOM 432 CD2 LEU A 30 -0.097 7.771 -1.751 1.00 0.00 C ATOM 0 H LEU A 30 -0.123 4.449 -0.464 1.00 0.00 H new ATOM 0 HA LEU A 30 1.984 5.872 -1.382 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.556 6.277 1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.457 7.503 0.400 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.994 6.129 -0.728 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.224 8.174 -0.117 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.597 7.327 1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.777 8.789 0.719 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.016 8.056 -2.264 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.478 8.665 -1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.493 7.122 -2.398 1.00 0.00 H new ATOM 444 N LEU A 31 2.777 4.407 1.449 1.00 0.00 N ATOM 445 CA LEU A 31 3.894 4.057 2.319 1.00 0.00 C ATOM 446 C LEU A 31 5.065 3.510 1.509 1.00 0.00 C ATOM 447 O LEU A 31 6.219 3.872 1.743 1.00 0.00 O ATOM 448 CB LEU A 31 3.453 3.025 3.359 1.00 0.00 C ATOM 449 CG LEU A 31 2.330 3.460 4.302 1.00 0.00 C ATOM 450 CD1 LEU A 31 1.640 2.247 4.906 1.00 0.00 C ATOM 451 CD2 LEU A 31 2.874 4.367 5.396 1.00 0.00 C ATOM 0 H LEU A 31 1.897 3.950 1.688 1.00 0.00 H new ATOM 0 HA LEU A 31 4.221 4.962 2.830 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.132 2.125 2.835 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.320 2.752 3.960 1.00 0.00 H new ATOM 0 HG LEU A 31 1.594 4.021 3.726 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.844 2.576 5.574 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.216 1.636 4.110 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.365 1.658 5.468 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.061 4.667 6.058 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.630 3.832 5.970 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.321 5.253 4.945 1.00 0.00 H new ATOM 463 N HIS A 32 4.761 2.637 0.554 1.00 0.00 N ATOM 464 CA HIS A 32 5.789 2.042 -0.293 1.00 0.00 C ATOM 465 C HIS A 32 6.542 3.117 -1.069 1.00 0.00 C ATOM 466 O HIS A 32 7.773 3.127 -1.103 1.00 0.00 O ATOM 467 CB HIS A 32 5.162 1.040 -1.264 1.00 0.00 C ATOM 468 CG HIS A 32 4.740 -0.241 -0.613 1.00 0.00 C ATOM 469 ND1 HIS A 32 5.630 -1.230 -0.251 1.00 0.00 N ATOM 470 CD2 HIS A 32 3.514 -0.691 -0.258 1.00 0.00 C ATOM 471 CE1 HIS A 32 4.969 -2.234 0.297 1.00 0.00 C ATOM 472 NE2 HIS A 32 3.684 -1.932 0.305 1.00 0.00 N ATOM 0 H HIS A 32 3.812 2.326 0.347 1.00 0.00 H new ATOM 0 HA HIS A 32 6.497 1.519 0.350 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.295 1.500 -1.738 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.877 0.817 -2.056 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.640 -1.192 -0.385 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.577 -0.171 -0.392 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.406 -3.147 0.674 1.00 0.00 H new ATOM 480 N THR A 33 5.795 4.023 -1.694 1.00 0.00 N ATOM 481 CA THR A 33 6.392 5.102 -2.471 1.00 0.00 C ATOM 482 C THR A 33 5.492 6.331 -2.487 1.00 0.00 C ATOM 483 O THR A 33 4.317 6.247 -2.842 1.00 0.00 O ATOM 484 CB THR A 33 6.668 4.662 -3.922 1.00 0.00 C ATOM 485 OG1 THR A 33 7.309 5.722 -4.641 1.00 0.00 O ATOM 486 CG2 THR A 33 5.376 4.274 -4.624 1.00 0.00 C ATOM 0 H THR A 33 4.775 4.030 -1.677 1.00 0.00 H new ATOM 0 HA THR A 33 7.337 5.354 -1.989 1.00 0.00 H new ATOM 0 HB THR A 33 7.324 3.792 -3.897 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.483 5.434 -5.562 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.596 3.967 -5.647 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.906 3.448 -4.090 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.699 5.128 -4.639 1.00 0.00 H new ATOM 494 N ALA A 34 6.052 7.474 -2.101 1.00 0.00 N ATOM 495 CA ALA A 34 5.299 8.722 -2.074 1.00 0.00 C ATOM 496 C ALA A 34 5.311 9.400 -3.440 1.00 0.00 C ATOM 497 O ALA A 34 6.281 9.289 -4.190 1.00 0.00 O ATOM 498 CB ALA A 34 5.864 9.656 -1.014 1.00 0.00 C ATOM 0 H ALA A 34 7.024 7.561 -1.803 1.00 0.00 H new ATOM 0 HA ALA A 34 4.264 8.488 -1.823 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.292 10.584 -1.005 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.798 9.179 -0.036 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.907 9.875 -1.241 1.00 0.00 H new ATOM 504 N ASP A 35 4.228 10.101 -3.757 1.00 0.00 N ATOM 505 CA ASP A 35 4.115 10.797 -5.033 1.00 0.00 C ATOM 506 C ASP A 35 5.339 11.671 -5.286 1.00 0.00 C ATOM 507 O ASP A 35 5.417 12.802 -4.808 1.00 0.00 O ATOM 508 CB ASP A 35 2.848 11.654 -5.060 1.00 0.00 C ATOM 509 CG ASP A 35 1.606 10.862 -4.698 1.00 0.00 C ATOM 510 OD1 ASP A 35 1.598 9.634 -4.927 1.00 0.00 O ATOM 511 OD2 ASP A 35 0.644 11.470 -4.186 1.00 0.00 O ATOM 0 H ASP A 35 3.416 10.202 -3.148 1.00 0.00 H new ATOM 0 HA ASP A 35 4.056 10.048 -5.823 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.961 12.486 -4.365 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.725 12.084 -6.054 1.00 0.00 H new ATOM 516 N GLY A 36 6.296 11.138 -6.040 1.00 0.00 N ATOM 517 CA GLY A 36 7.504 11.882 -6.343 1.00 0.00 C ATOM 518 C GLY A 36 8.662 11.499 -5.442 1.00 0.00 C ATOM 519 O GLY A 36 9.660 10.979 -5.938 1.00 0.00 O ATOM 0 H GLY A 36 6.256 10.203 -6.446 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.783 11.708 -7.382 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.305 12.949 -6.241 1.00 0.00 H new TER 523 GLY A 36 HETATM 524 ZN ZN A 181 2.099 -3.182 0.152 1.00 0.00 ZN