USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 283 hydrogens (14 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 3 ABA H : A 3 ABA N : A 2 SER C :(H bumps) USER MOD NoAdj-H: A 35 ABA HXT : A 35 ABA OXT : A 35 ABA C :(short bond) USER MOD NoAdj-H: A 35 ABA HN2 : A 35 ABA N : A 34 THR C :(H bumps) USER MOD NoAdj-H: A 35 ABA H : A 35 ABA N : A 34 THR C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ 160:sc= 1.9 (180deg=1.26) USER MOD Single : A 2 SER OG : rot 180:sc= 0.897 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0674 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0361 USER MOD Single : A 13 THR OG1 : rot 116:sc= -2.67! USER MOD Single : A 16 GLN : amide:sc= -0.836 K(o=-0.84,f=-9.6!) USER MOD Single : A 18 LYS NZ :NH3+ 151:sc= -0.417 (180deg=-1.35!) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -2.89 F(o=-3.7!,f=-2.9) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0908 USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0993) USER MOD Single : A 23 TYR OH : rot 94:sc= 1.18 USER MOD Single : A 26 SER OG : rot -23:sc= 0.563 USER MOD Single : A 30 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00597) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 141:sc= -2.91! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.377 6.651 9.202 1.00 1.00 N ATOM 2 CA ARG A 1 -2.430 7.943 8.439 1.00 1.00 C ATOM 3 C ARG A 1 -0.973 8.386 8.389 1.00 1.00 C ATOM 4 O ARG A 1 -0.489 8.937 9.352 1.00 1.00 O ATOM 5 CB ARG A 1 -3.333 8.994 9.205 1.00 1.00 C ATOM 6 CG ARG A 1 -4.088 9.928 8.206 1.00 1.00 C ATOM 7 CD ARG A 1 -5.518 9.392 7.915 1.00 1.00 C ATOM 8 NE ARG A 1 -5.951 9.928 6.583 1.00 1.00 N ATOM 9 CZ ARG A 1 -7.127 10.433 6.390 1.00 1.00 C ATOM 10 NH1 ARG A 1 -7.533 11.382 7.178 1.00 1.00 N ATOM 11 NH2 ARG A 1 -7.807 9.933 5.405 1.00 1.00 N ATOM 0 H1 ARG A 1 -3.320 6.435 9.585 1.00 1.00 H new ATOM 0 H2 ARG A 1 -2.077 5.884 8.566 1.00 1.00 H new ATOM 0 H3 ARG A 1 -1.697 6.738 9.984 1.00 1.00 H new ATOM 0 HA ARG A 1 -2.867 7.846 7.445 1.00 1.00 H new ATOM 0 HB2 ARG A 1 -4.054 8.469 9.831 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -2.712 9.595 9.869 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -4.150 10.935 8.620 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -3.526 10.000 7.275 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -5.522 8.302 7.907 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -6.210 9.708 8.696 1.00 1.00 H new ATOM 0 HE ARG A 1 -5.296 9.893 5.802 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -6.929 11.714 7.930 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -8.456 11.795 7.045 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -7.407 9.186 4.836 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -8.741 10.286 5.199 1.00 1.00 H new ATOM 27 N SER A 2 -0.304 8.129 7.298 1.00 1.00 N ATOM 28 CA SER A 2 1.125 8.541 7.213 1.00 1.00 C ATOM 29 C SER A 2 1.358 9.245 5.899 1.00 1.00 C ATOM 30 O SER A 2 1.572 8.603 4.900 1.00 1.00 O ATOM 31 CB SER A 2 2.074 7.308 7.295 1.00 1.00 C ATOM 32 OG SER A 2 3.380 7.886 7.341 1.00 1.00 O ATOM 0 H SER A 2 -0.678 7.659 6.474 1.00 1.00 H new ATOM 0 HA SER A 2 1.341 9.203 8.051 1.00 1.00 H new ATOM 0 HB2 SER A 2 1.872 6.706 8.181 1.00 1.00 H new ATOM 0 HB3 SER A 2 1.956 6.654 6.431 1.00 1.00 H new ATOM 0 HG SER A 2 4.051 7.174 7.396 1.00 1.00 H new HETATM 38 N ABA A 3 1.301 10.544 5.932 1.00 1.00 N HETATM 39 CA ABA A 3 1.522 11.385 4.708 1.00 1.00 C HETATM 40 C ABA A 3 2.717 10.943 3.866 1.00 1.00 C HETATM 41 O ABA A 3 2.775 11.192 2.676 1.00 1.00 O HETATM 42 CB ABA A 3 1.734 12.827 5.149 1.00 1.00 C HETATM 43 CG ABA A 3 2.306 12.946 6.590 1.00 1.00 C HETATM 0 HN2 ABA A 3 0.528 10.755 6.563 1.00 1.00 H new HETATM 0 HG3 ABA A 3 3.270 12.440 6.642 1.00 1.00 H new HETATM 0 HG2 ABA A 3 1.615 12.483 7.295 1.00 1.00 H new HETATM 0 HG1 ABA A 3 2.434 13.998 6.845 1.00 1.00 H new HETATM 0 HB3 ABA A 3 0.785 13.360 5.096 1.00 1.00 H new HETATM 0 HB2 ABA A 3 2.414 13.317 4.453 1.00 1.00 H new HETATM 0 HA ABA A 3 0.640 11.274 4.078 1.00 1.00 H new ATOM 51 N ILE A 4 3.624 10.324 4.557 1.00 1.00 N ATOM 52 CA ILE A 4 4.884 9.803 3.949 1.00 1.00 C ATOM 53 C ILE A 4 4.886 8.273 3.832 1.00 1.00 C ATOM 54 O ILE A 4 5.417 7.761 2.863 1.00 1.00 O ATOM 55 CB ILE A 4 6.101 10.310 4.842 1.00 1.00 C ATOM 56 CG1 ILE A 4 7.339 9.378 4.787 1.00 1.00 C ATOM 57 CG2 ILE A 4 5.679 10.574 6.318 1.00 1.00 C ATOM 58 CD1 ILE A 4 7.200 8.185 5.751 1.00 1.00 C ATOM 0 H ILE A 4 3.545 10.149 5.559 1.00 1.00 H new ATOM 0 HA ILE A 4 4.974 10.180 2.930 1.00 1.00 H new ATOM 0 HB ILE A 4 6.401 11.259 4.397 1.00 1.00 H new ATOM 0 HG12 ILE A 4 7.472 9.010 3.770 1.00 1.00 H new ATOM 0 HG13 ILE A 4 8.234 9.947 5.039 1.00 1.00 H new ATOM 0 HG21 ILE A 4 6.543 10.918 6.887 1.00 1.00 H new ATOM 0 HG22 ILE A 4 4.901 11.337 6.343 1.00 1.00 H new ATOM 0 HG23 ILE A 4 5.298 9.652 6.758 1.00 1.00 H new ATOM 0 HD11 ILE A 4 8.088 7.556 5.682 1.00 1.00 H new ATOM 0 HD12 ILE A 4 7.094 8.552 6.772 1.00 1.00 H new ATOM 0 HD13 ILE A 4 6.320 7.601 5.482 1.00 1.00 H new ATOM 70 N ASP A 5 4.299 7.602 4.799 1.00 1.00 N ATOM 71 CA ASP A 5 4.228 6.108 4.839 1.00 1.00 C ATOM 72 C ASP A 5 5.685 5.625 4.776 1.00 1.00 C ATOM 73 O ASP A 5 6.276 5.334 5.798 1.00 1.00 O ATOM 74 CB ASP A 5 3.358 5.654 3.630 1.00 1.00 C ATOM 75 CG ASP A 5 2.401 4.508 4.006 1.00 1.00 C ATOM 76 OD1 ASP A 5 1.827 4.546 5.083 1.00 1.00 O ATOM 77 OD2 ASP A 5 2.264 3.623 3.182 1.00 1.00 O ATOM 0 H ASP A 5 3.848 8.053 5.595 1.00 1.00 H new ATOM 0 HA ASP A 5 3.765 5.692 5.734 1.00 1.00 H new ATOM 0 HB2 ASP A 5 2.781 6.502 3.260 1.00 1.00 H new ATOM 0 HB3 ASP A 5 4.008 5.331 2.817 1.00 1.00 H new ATOM 82 N THR A 6 6.210 5.559 3.590 1.00 1.00 N ATOM 83 CA THR A 6 7.606 5.124 3.351 1.00 1.00 C ATOM 84 C THR A 6 8.496 6.345 3.065 1.00 1.00 C ATOM 85 O THR A 6 9.454 6.581 3.768 1.00 1.00 O ATOM 86 CB THR A 6 7.631 4.143 2.160 1.00 1.00 C ATOM 87 OG1 THR A 6 6.460 4.392 1.388 1.00 1.00 O ATOM 88 CG2 THR A 6 7.433 2.733 2.690 1.00 1.00 C ATOM 0 H THR A 6 5.703 5.801 2.739 1.00 1.00 H new ATOM 0 HA THR A 6 7.992 4.621 4.237 1.00 1.00 H new ATOM 0 HB THR A 6 8.562 4.256 1.604 1.00 1.00 H new ATOM 0 HG1 THR A 6 6.441 3.786 0.618 1.00 1.00 H new ATOM 0 HG21 THR A 6 7.448 2.027 1.860 1.00 1.00 H new ATOM 0 HG22 THR A 6 8.235 2.490 3.387 1.00 1.00 H new ATOM 0 HG23 THR A 6 6.474 2.669 3.204 1.00 1.00 H new ATOM 96 N ILE A 7 8.157 7.085 2.035 1.00 1.00 N ATOM 97 CA ILE A 7 8.946 8.297 1.645 1.00 1.00 C ATOM 98 C ILE A 7 8.191 9.634 1.361 1.00 1.00 C ATOM 99 O ILE A 7 8.535 10.629 1.970 1.00 1.00 O ATOM 100 CB ILE A 7 9.808 7.896 0.390 1.00 1.00 C ATOM 101 CG1 ILE A 7 9.560 6.403 -0.037 1.00 1.00 C ATOM 102 CG2 ILE A 7 11.279 8.014 0.787 1.00 1.00 C ATOM 103 CD1 ILE A 7 10.224 6.101 -1.373 1.00 1.00 C ATOM 0 H ILE A 7 7.352 6.896 1.438 1.00 1.00 H new ATOM 0 HA ILE A 7 9.519 8.554 2.536 1.00 1.00 H new ATOM 0 HB ILE A 7 9.536 8.548 -0.440 1.00 1.00 H new ATOM 0 HG12 ILE A 7 9.952 5.732 0.728 1.00 1.00 H new ATOM 0 HG13 ILE A 7 8.489 6.214 -0.108 1.00 1.00 H new ATOM 0 HG21 ILE A 7 11.908 7.743 -0.061 1.00 1.00 H new ATOM 0 HG22 ILE A 7 11.494 9.040 1.085 1.00 1.00 H new ATOM 0 HG23 ILE A 7 11.486 7.343 1.621 1.00 1.00 H new ATOM 0 HD11 ILE A 7 10.037 5.062 -1.645 1.00 1.00 H new ATOM 0 HD12 ILE A 7 9.813 6.757 -2.140 1.00 1.00 H new ATOM 0 HD13 ILE A 7 11.298 6.267 -1.291 1.00 1.00 H new ATOM 115 N PRO A 8 7.211 9.674 0.481 1.00 1.00 N ATOM 116 CA PRO A 8 6.703 10.945 -0.137 1.00 1.00 C ATOM 117 C PRO A 8 5.800 11.831 0.755 1.00 1.00 C ATOM 118 O PRO A 8 4.693 12.166 0.391 1.00 1.00 O ATOM 119 CB PRO A 8 5.952 10.557 -1.422 1.00 1.00 C ATOM 120 CG PRO A 8 5.871 9.015 -1.409 1.00 1.00 C ATOM 121 CD PRO A 8 6.433 8.528 -0.063 1.00 1.00 C ATOM 0 HA PRO A 8 7.576 11.572 -0.318 1.00 1.00 H new ATOM 0 HB2 PRO A 8 4.957 11.001 -1.443 1.00 1.00 H new ATOM 0 HB3 PRO A 8 6.479 10.914 -2.307 1.00 1.00 H new ATOM 0 HG2 PRO A 8 4.840 8.685 -1.534 1.00 1.00 H new ATOM 0 HG3 PRO A 8 6.443 8.595 -2.237 1.00 1.00 H new ATOM 0 HD2 PRO A 8 5.631 8.241 0.616 1.00 1.00 H new ATOM 0 HD3 PRO A 8 7.067 7.651 -0.196 1.00 1.00 H new ATOM 129 N LYS A 9 6.314 12.174 1.898 1.00 1.00 N ATOM 130 CA LYS A 9 5.630 13.030 2.930 1.00 1.00 C ATOM 131 C LYS A 9 4.628 14.103 2.453 1.00 1.00 C ATOM 132 O LYS A 9 4.841 15.295 2.586 1.00 1.00 O ATOM 133 CB LYS A 9 6.756 13.686 3.794 1.00 1.00 C ATOM 134 CG LYS A 9 6.264 13.778 5.270 1.00 1.00 C ATOM 135 CD LYS A 9 6.147 15.251 5.705 1.00 1.00 C ATOM 136 CE LYS A 9 7.456 15.663 6.384 1.00 1.00 C ATOM 137 NZ LYS A 9 7.321 17.032 6.964 1.00 1.00 N ATOM 0 H LYS A 9 7.247 11.878 2.185 1.00 1.00 H new ATOM 0 HA LYS A 9 4.977 12.352 3.479 1.00 1.00 H new ATOM 0 HB2 LYS A 9 7.670 13.094 3.736 1.00 1.00 H new ATOM 0 HB3 LYS A 9 6.995 14.679 3.413 1.00 1.00 H new ATOM 0 HG2 LYS A 9 5.297 13.285 5.369 1.00 1.00 H new ATOM 0 HG3 LYS A 9 6.959 13.253 5.925 1.00 1.00 H new ATOM 0 HD2 LYS A 9 5.952 15.887 4.841 1.00 1.00 H new ATOM 0 HD3 LYS A 9 5.309 15.378 6.390 1.00 1.00 H new ATOM 0 HE2 LYS A 9 7.708 14.950 7.169 1.00 1.00 H new ATOM 0 HE3 LYS A 9 8.272 15.644 5.661 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 8.214 17.304 7.423 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 7.100 17.710 6.207 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 6.555 17.037 7.667 1.00 1.00 H new ATOM 151 N SER A 10 3.550 13.646 1.892 1.00 1.00 N ATOM 152 CA SER A 10 2.482 14.536 1.381 1.00 1.00 C ATOM 153 C SER A 10 1.103 13.907 1.621 1.00 1.00 C ATOM 154 O SER A 10 0.563 14.021 2.702 1.00 1.00 O ATOM 155 CB SER A 10 2.810 14.772 -0.110 1.00 1.00 C ATOM 156 OG SER A 10 3.958 15.616 -0.088 1.00 1.00 O ATOM 0 H SER A 10 3.360 12.652 1.763 1.00 1.00 H new ATOM 0 HA SER A 10 2.443 15.494 1.899 1.00 1.00 H new ATOM 0 HB2 SER A 10 3.016 13.834 -0.625 1.00 1.00 H new ATOM 0 HB3 SER A 10 1.978 15.246 -0.630 1.00 1.00 H new ATOM 0 HG SER A 10 4.236 15.815 -1.007 1.00 1.00 H new ATOM 162 N ARG A 11 0.572 13.260 0.623 1.00 1.00 N ATOM 163 CA ARG A 11 -0.756 12.613 0.724 1.00 1.00 C ATOM 164 C ARG A 11 -0.732 11.162 0.251 1.00 1.00 C ATOM 165 O ARG A 11 -1.660 10.722 -0.401 1.00 1.00 O ATOM 166 CB ARG A 11 -1.739 13.471 -0.112 1.00 1.00 C ATOM 167 CG ARG A 11 -1.184 13.837 -1.530 1.00 1.00 C ATOM 168 CD ARG A 11 -2.102 14.919 -2.159 1.00 1.00 C ATOM 169 NE ARG A 11 -1.873 16.185 -1.396 1.00 1.00 N ATOM 170 CZ ARG A 11 -1.731 17.323 -2.006 1.00 1.00 C ATOM 171 NH1 ARG A 11 -0.660 17.503 -2.722 1.00 1.00 N ATOM 172 NH2 ARG A 11 -2.667 18.212 -1.865 1.00 1.00 N ATOM 0 H ARG A 11 1.022 13.152 -0.286 1.00 1.00 H new ATOM 0 HA ARG A 11 -1.072 12.568 1.766 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -2.678 12.930 -0.225 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -1.963 14.389 0.432 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -0.162 14.208 -1.452 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -1.154 12.951 -2.164 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -1.868 15.057 -3.214 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -3.148 14.618 -2.101 1.00 1.00 H new ATOM 0 HE ARG A 11 -1.827 16.154 -0.377 1.00 1.00 H new ATOM 0 HH11 ARG A 11 0.037 16.762 -2.792 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -0.518 18.385 -3.214 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -3.483 18.006 -1.289 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -2.586 19.116 -2.331 1.00 1.00 H new ATOM 186 N CYS A 12 0.305 10.440 0.573 1.00 1.00 N ATOM 187 CA CYS A 12 0.368 9.024 0.128 1.00 1.00 C ATOM 188 C CYS A 12 0.517 8.144 1.379 1.00 1.00 C ATOM 189 O CYS A 12 1.352 8.411 2.216 1.00 1.00 O ATOM 190 CB CYS A 12 1.575 8.857 -0.831 1.00 1.00 C ATOM 191 SG CYS A 12 2.958 7.919 -0.135 1.00 1.00 S ATOM 0 H CYS A 12 1.102 10.766 1.119 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.534 8.729 -0.408 1.00 1.00 H new ATOM 0 HB2 CYS A 12 1.235 8.360 -1.740 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.932 9.845 -1.122 1.00 1.00 H new ATOM 196 N THR A 13 -0.310 7.141 1.504 1.00 1.00 N ATOM 197 CA THR A 13 -0.243 6.229 2.665 1.00 1.00 C ATOM 198 C THR A 13 -0.856 4.916 2.267 1.00 1.00 C ATOM 199 O THR A 13 -1.814 4.973 1.512 1.00 1.00 O ATOM 200 CB THR A 13 -1.036 6.785 3.852 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.318 6.159 3.974 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.456 8.236 3.726 1.00 1.00 C ATOM 0 H THR A 13 -1.043 6.917 0.831 1.00 1.00 H new ATOM 0 HA THR A 13 0.800 6.115 2.961 1.00 1.00 H new ATOM 0 HB THR A 13 -0.340 6.618 4.674 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.361 5.664 4.819 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.011 8.533 4.616 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.571 8.864 3.624 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.089 8.356 2.847 1.00 1.00 H new ATOM 210 N ALA A 14 -0.391 3.804 2.750 1.00 1.00 N ATOM 211 CA ALA A 14 -1.046 2.540 2.329 1.00 1.00 C ATOM 212 C ALA A 14 -2.518 2.585 2.829 1.00 1.00 C ATOM 213 O ALA A 14 -3.309 1.723 2.516 1.00 1.00 O ATOM 214 CB ALA A 14 -0.294 1.353 2.953 1.00 1.00 C ATOM 0 H ALA A 14 0.391 3.713 3.399 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.029 2.424 1.245 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.769 0.421 2.648 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.742 1.360 2.614 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.321 1.436 4.040 1.00 1.00 H new ATOM 220 N PHE A 15 -2.866 3.580 3.606 1.00 1.00 N ATOM 221 CA PHE A 15 -4.239 3.749 4.148 1.00 1.00 C ATOM 222 C PHE A 15 -5.083 4.539 3.151 1.00 1.00 C ATOM 223 O PHE A 15 -6.220 4.859 3.430 1.00 1.00 O ATOM 224 CB PHE A 15 -4.157 4.519 5.452 1.00 1.00 C ATOM 225 CG PHE A 15 -2.825 4.256 6.144 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.419 2.976 6.430 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.007 5.307 6.454 1.00 1.00 C ATOM 228 CE1 PHE A 15 -1.200 2.763 7.017 1.00 1.00 C ATOM 229 CE2 PHE A 15 -0.790 5.102 7.040 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.378 3.825 7.326 1.00 1.00 C ATOM 0 H PHE A 15 -2.219 4.313 3.896 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.694 2.773 4.317 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.269 5.586 5.259 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -4.978 4.226 6.107 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -3.059 2.139 6.193 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.328 6.314 6.232 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.881 1.756 7.239 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.154 5.942 7.277 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.582 3.654 7.789 1.00 1.00 H new ATOM 240 N GLN A 16 -4.478 4.872 2.043 1.00 1.00 N ATOM 241 CA GLN A 16 -5.172 5.632 0.965 1.00 1.00 C ATOM 242 C GLN A 16 -4.534 5.339 -0.394 1.00 1.00 C ATOM 243 O GLN A 16 -5.169 4.813 -1.287 1.00 1.00 O ATOM 244 CB GLN A 16 -5.101 7.156 1.220 1.00 1.00 C ATOM 245 CG GLN A 16 -4.716 7.495 2.682 1.00 1.00 C ATOM 246 CD GLN A 16 -5.233 8.890 3.019 1.00 1.00 C ATOM 247 OE1 GLN A 16 -5.645 9.206 4.122 1.00 1.00 O ATOM 248 NE2 GLN A 16 -5.224 9.747 2.051 1.00 1.00 N ATOM 0 H GLN A 16 -3.506 4.642 1.836 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.214 5.313 0.965 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.372 7.601 0.543 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.067 7.605 0.988 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -5.143 6.760 3.364 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.634 7.454 2.806 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -4.877 9.474 1.131 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -5.563 10.696 2.207 1.00 1.00 H new ATOM 257 N CYS A 17 -3.275 5.697 -0.490 1.00 1.00 N ATOM 258 CA CYS A 17 -2.454 5.516 -1.727 1.00 1.00 C ATOM 259 C CYS A 17 -2.808 4.301 -2.538 1.00 1.00 C ATOM 260 O CYS A 17 -2.857 4.340 -3.756 1.00 1.00 O ATOM 261 CB CYS A 17 -0.937 5.416 -1.389 1.00 1.00 C ATOM 262 SG CYS A 17 0.022 6.641 -2.301 1.00 1.00 S ATOM 0 H CYS A 17 -2.761 6.128 0.279 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.677 6.402 -2.322 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.791 5.561 -0.319 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.574 4.416 -1.628 1.00 1.00 H new ATOM 267 N LYS A 18 -3.023 3.261 -1.785 1.00 1.00 N ATOM 268 CA LYS A 18 -3.387 1.935 -2.362 1.00 1.00 C ATOM 269 C LYS A 18 -3.588 0.861 -1.271 1.00 1.00 C ATOM 270 O LYS A 18 -2.789 -0.044 -1.113 1.00 1.00 O ATOM 271 CB LYS A 18 -2.263 1.505 -3.352 1.00 1.00 C ATOM 272 CG LYS A 18 -2.747 0.320 -4.238 1.00 1.00 C ATOM 273 CD LYS A 18 -3.868 0.721 -5.262 1.00 1.00 C ATOM 274 CE LYS A 18 -3.283 1.405 -6.497 1.00 1.00 C ATOM 275 NZ LYS A 18 -2.130 0.605 -7.033 1.00 1.00 N ATOM 0 H LYS A 18 -2.960 3.274 -0.767 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.339 2.029 -2.884 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -1.982 2.349 -3.983 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.372 1.212 -2.796 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -1.896 -0.086 -4.784 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -3.122 -0.475 -3.594 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.420 -0.169 -5.565 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -4.581 1.389 -4.779 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -4.051 1.508 -7.263 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -2.950 2.411 -6.242 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -2.054 0.751 -8.060 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -1.250 0.913 -6.573 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -2.287 -0.404 -6.838 1.00 1.00 H new ATOM 289 N HIS A 19 -4.675 1.004 -0.567 1.00 1.00 N ATOM 290 CA HIS A 19 -5.068 0.076 0.539 1.00 1.00 C ATOM 291 C HIS A 19 -4.585 -1.399 0.471 1.00 1.00 C ATOM 292 O HIS A 19 -3.514 -1.748 0.942 1.00 1.00 O ATOM 293 CB HIS A 19 -6.598 0.140 0.593 1.00 1.00 C ATOM 294 CG HIS A 19 -7.080 1.464 1.177 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.468 2.605 0.510 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.185 1.632 2.459 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.822 3.497 1.393 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.630 2.857 2.517 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.340 1.762 -0.719 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.557 0.422 1.438 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.004 0.014 -0.410 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -6.977 -0.685 1.196 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -6.964 0.944 3.261 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -8.181 4.504 1.236 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.823 3.303 3.414 1.00 1.00 H new ATOM 306 N SER A 20 -5.382 -2.252 -0.110 1.00 1.00 N ATOM 307 CA SER A 20 -5.022 -3.694 -0.219 1.00 1.00 C ATOM 308 C SER A 20 -3.880 -4.034 -1.198 1.00 1.00 C ATOM 309 O SER A 20 -3.929 -5.001 -1.934 1.00 1.00 O ATOM 310 CB SER A 20 -6.334 -4.455 -0.599 1.00 1.00 C ATOM 311 OG SER A 20 -7.399 -3.563 -0.244 1.00 1.00 O ATOM 0 H SER A 20 -6.283 -2.007 -0.521 1.00 1.00 H new ATOM 0 HA SER A 20 -4.615 -4.005 0.743 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.357 -4.694 -1.662 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.413 -5.398 -0.059 1.00 1.00 H new ATOM 0 HG SER A 20 -8.260 -3.979 -0.459 1.00 1.00 H new ATOM 317 N ALA A 21 -2.855 -3.227 -1.202 1.00 1.00 N ATOM 318 CA ALA A 21 -1.700 -3.469 -2.095 1.00 1.00 C ATOM 319 C ALA A 21 -0.451 -3.096 -1.347 1.00 1.00 C ATOM 320 O ALA A 21 0.614 -3.249 -1.902 1.00 1.00 O ATOM 321 CB ALA A 21 -1.821 -2.622 -3.330 1.00 1.00 C ATOM 0 H ALA A 21 -2.773 -2.398 -0.613 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.668 -4.516 -2.395 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.967 -2.806 -3.982 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.741 -2.876 -3.856 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.843 -1.569 -3.048 1.00 1.00 H new ATOM 327 N LYS A 22 -0.561 -2.622 -0.132 1.00 1.00 N ATOM 328 CA LYS A 22 0.698 -2.265 0.580 1.00 1.00 C ATOM 329 C LYS A 22 1.633 -3.476 0.590 1.00 1.00 C ATOM 330 O LYS A 22 2.829 -3.373 0.446 1.00 1.00 O ATOM 331 CB LYS A 22 0.325 -1.805 2.008 1.00 1.00 C ATOM 332 CG LYS A 22 -0.151 -2.953 2.943 1.00 1.00 C ATOM 333 CD LYS A 22 -0.374 -2.310 4.324 1.00 1.00 C ATOM 334 CE LYS A 22 -0.813 -3.356 5.360 1.00 1.00 C ATOM 335 NZ LYS A 22 -2.200 -3.794 5.025 1.00 1.00 N ATOM 0 H LYS A 22 -1.431 -2.472 0.379 1.00 1.00 H new ATOM 0 HA LYS A 22 1.224 -1.453 0.079 1.00 1.00 H new ATOM 0 HB2 LYS A 22 1.190 -1.319 2.459 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.463 -1.055 1.942 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.070 -3.405 2.570 1.00 1.00 H new ATOM 0 HG3 LYS A 22 0.595 -3.746 2.998 1.00 1.00 H new ATOM 0 HD2 LYS A 22 0.546 -1.829 4.657 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.132 -1.530 4.247 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -0.133 -4.208 5.351 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -0.780 -2.933 6.364 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -2.586 -4.356 5.810 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -2.800 -2.959 4.870 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -2.182 -4.372 4.161 1.00 1.00 H new ATOM 349 N TYR A 23 1.026 -4.618 0.729 1.00 1.00 N ATOM 350 CA TYR A 23 1.813 -5.883 0.760 1.00 1.00 C ATOM 351 C TYR A 23 2.223 -6.326 -0.652 1.00 1.00 C ATOM 352 O TYR A 23 2.824 -7.364 -0.831 1.00 1.00 O ATOM 353 CB TYR A 23 0.942 -6.937 1.447 1.00 1.00 C ATOM 354 CG TYR A 23 -0.483 -7.004 0.860 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.494 -6.226 1.392 1.00 1.00 C ATOM 356 CD2 TYR A 23 -0.787 -7.854 -0.187 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.773 -6.299 0.894 1.00 1.00 C ATOM 358 CE2 TYR A 23 -2.074 -7.924 -0.685 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.072 -7.146 -0.145 1.00 1.00 C ATOM 360 OH TYR A 23 -4.361 -7.208 -0.633 1.00 1.00 O ATOM 0 H TYR A 23 0.017 -4.733 0.823 1.00 1.00 H new ATOM 0 HA TYR A 23 2.743 -5.739 1.310 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.417 -7.914 1.351 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.882 -6.715 2.512 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.277 -5.553 2.208 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -0.012 -8.469 -0.620 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.550 -5.685 1.324 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -2.298 -8.593 -1.503 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.451 -6.602 -1.398 1.00 1.00 H new ATOM 370 N ARG A 24 1.861 -5.519 -1.610 1.00 1.00 N ATOM 371 CA ARG A 24 2.177 -5.772 -3.039 1.00 1.00 C ATOM 372 C ARG A 24 3.242 -4.810 -3.567 1.00 1.00 C ATOM 373 O ARG A 24 4.096 -5.224 -4.324 1.00 1.00 O ATOM 374 CB ARG A 24 0.879 -5.643 -3.795 1.00 1.00 C ATOM 375 CG ARG A 24 0.222 -7.043 -3.793 1.00 1.00 C ATOM 376 CD ARG A 24 -1.280 -6.944 -4.027 1.00 1.00 C ATOM 377 NE ARG A 24 -1.541 -5.819 -4.974 1.00 1.00 N ATOM 378 CZ ARG A 24 -1.569 -6.078 -6.240 1.00 1.00 C ATOM 379 NH1 ARG A 24 -0.423 -6.212 -6.835 1.00 1.00 N ATOM 380 NH2 ARG A 24 -2.726 -6.194 -6.818 1.00 1.00 N ATOM 0 H ARG A 24 1.337 -4.659 -1.450 1.00 1.00 H new ATOM 0 HA ARG A 24 2.601 -6.768 -3.169 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.227 -4.909 -3.322 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.057 -5.301 -4.814 1.00 1.00 H new ATOM 0 HG2 ARG A 24 0.674 -7.661 -4.568 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.413 -7.536 -2.840 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -1.662 -7.879 -4.436 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.799 -6.773 -3.084 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.693 -4.871 -4.631 1.00 1.00 H new ATOM 0 HH11 ARG A 24 0.442 -6.112 -6.304 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -0.388 -6.417 -7.834 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -3.581 -6.081 -6.274 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -2.779 -6.398 -7.816 1.00 1.00 H new ATOM 394 N LEU A 25 3.174 -3.561 -3.184 1.00 1.00 N ATOM 395 CA LEU A 25 4.212 -2.620 -3.671 1.00 1.00 C ATOM 396 C LEU A 25 5.143 -2.748 -2.479 1.00 1.00 C ATOM 397 O LEU A 25 6.126 -3.459 -2.532 1.00 1.00 O ATOM 398 CB LEU A 25 3.670 -1.155 -3.833 1.00 1.00 C ATOM 399 CG LEU A 25 2.140 -0.983 -3.779 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.354 -2.025 -4.613 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.755 -0.834 -2.340 1.00 1.00 C ATOM 0 H LEU A 25 2.462 -3.164 -2.571 1.00 1.00 H new ATOM 0 HA LEU A 25 4.632 -2.828 -4.655 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.111 -0.538 -3.050 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.025 -0.762 -4.786 1.00 1.00 H new ATOM 0 HG LEU A 25 1.836 -0.072 -4.295 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.285 -1.833 -4.521 1.00 1.00 H new ATOM 0 HD12 LEU A 25 1.647 -1.949 -5.660 1.00 1.00 H new ATOM 0 HD13 LEU A 25 1.576 -3.027 -4.246 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.675 -0.710 -2.263 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.058 -1.724 -1.788 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.252 0.040 -1.919 1.00 1.00 H new ATOM 413 N SER A 26 4.787 -2.060 -1.435 1.00 1.00 N ATOM 414 CA SER A 26 5.563 -2.060 -0.160 1.00 1.00 C ATOM 415 C SER A 26 4.730 -1.358 0.896 1.00 1.00 C ATOM 416 O SER A 26 4.500 -1.862 1.973 1.00 1.00 O ATOM 417 CB SER A 26 6.890 -1.263 -0.221 1.00 1.00 C ATOM 418 OG SER A 26 7.600 -1.692 -1.371 1.00 1.00 O ATOM 0 H SER A 26 3.954 -1.472 -1.410 1.00 1.00 H new ATOM 0 HA SER A 26 5.790 -3.105 0.051 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.691 -0.193 -0.272 1.00 1.00 H new ATOM 0 HB3 SER A 26 7.481 -1.435 0.679 1.00 1.00 H new ATOM 0 HG SER A 26 7.299 -2.589 -1.625 1.00 1.00 H new ATOM 424 N PHE A 27 4.304 -0.196 0.504 1.00 1.00 N ATOM 425 CA PHE A 27 3.487 0.665 1.394 1.00 1.00 C ATOM 426 C PHE A 27 2.668 1.590 0.507 1.00 1.00 C ATOM 427 O PHE A 27 1.470 1.454 0.355 1.00 1.00 O ATOM 428 CB PHE A 27 4.450 1.466 2.290 1.00 1.00 C ATOM 429 CG PHE A 27 4.689 0.775 3.637 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.862 1.036 4.710 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.739 -0.113 3.797 1.00 1.00 C ATOM 432 CE1 PHE A 27 4.083 0.417 5.922 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.960 -0.729 5.005 1.00 1.00 C ATOM 434 CZ PHE A 27 5.132 -0.469 6.075 1.00 1.00 C ATOM 0 H PHE A 27 4.492 0.202 -0.416 1.00 1.00 H new ATOM 0 HA PHE A 27 2.815 0.087 2.028 1.00 1.00 H new ATOM 0 HB2 PHE A 27 5.402 1.595 1.775 1.00 1.00 H new ATOM 0 HB3 PHE A 27 4.042 2.462 2.461 1.00 1.00 H new ATOM 0 HD1 PHE A 27 3.039 1.727 4.600 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.392 -0.324 2.963 1.00 1.00 H new ATOM 0 HE1 PHE A 27 3.432 0.626 6.758 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.784 -1.418 5.116 1.00 1.00 H new ATOM 0 HZ PHE A 27 5.301 -0.954 7.025 1.00 1.00 H new ATOM 444 N CYS A 28 3.415 2.493 -0.058 1.00 1.00 N ATOM 445 CA CYS A 28 2.894 3.535 -0.972 1.00 1.00 C ATOM 446 C CYS A 28 3.482 3.301 -2.354 1.00 1.00 C ATOM 447 O CYS A 28 4.640 2.961 -2.502 1.00 1.00 O ATOM 448 CB CYS A 28 3.341 4.880 -0.493 1.00 1.00 C ATOM 449 SG CYS A 28 2.193 6.079 0.233 1.00 1.00 S ATOM 0 H CYS A 28 4.423 2.549 0.089 1.00 1.00 H new ATOM 0 HA CYS A 28 1.805 3.492 -1.002 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.121 4.705 0.248 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.813 5.374 -1.342 1.00 1.00 H new ATOM 454 N ARG A 29 2.636 3.492 -3.314 1.00 1.00 N ATOM 455 CA ARG A 29 3.004 3.331 -4.749 1.00 1.00 C ATOM 456 C ARG A 29 2.230 4.170 -5.813 1.00 1.00 C ATOM 457 O ARG A 29 2.840 4.870 -6.599 1.00 1.00 O ATOM 458 CB ARG A 29 2.889 1.857 -5.031 1.00 1.00 C ATOM 459 CG ARG A 29 4.052 1.409 -5.903 1.00 1.00 C ATOM 460 CD ARG A 29 3.541 0.816 -7.182 1.00 1.00 C ATOM 461 NE ARG A 29 2.684 1.881 -7.779 1.00 1.00 N ATOM 462 CZ ARG A 29 3.091 2.420 -8.878 1.00 1.00 C ATOM 463 NH1 ARG A 29 2.864 1.790 -9.989 1.00 1.00 N ATOM 464 NH2 ARG A 29 3.705 3.554 -8.783 1.00 1.00 N ATOM 0 H ARG A 29 1.665 3.764 -3.163 1.00 1.00 H new ATOM 0 HA ARG A 29 4.008 3.740 -4.864 1.00 1.00 H new ATOM 0 HB2 ARG A 29 2.887 1.297 -4.096 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.944 1.645 -5.532 1.00 1.00 H new ATOM 0 HG2 ARG A 29 4.701 2.257 -6.121 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.655 0.675 -5.369 1.00 1.00 H new ATOM 0 HD2 ARG A 29 4.360 0.547 -7.849 1.00 1.00 H new ATOM 0 HD3 ARG A 29 2.970 -0.094 -6.996 1.00 1.00 H new ATOM 0 HE ARG A 29 1.812 2.171 -7.336 1.00 1.00 H new ATOM 0 HH11 ARG A 29 2.376 0.894 -9.977 1.00 1.00 H new ATOM 0 HH12 ARG A 29 3.173 2.190 -10.875 1.00 1.00 H new ATOM 0 HH21 ARG A 29 3.848 3.981 -7.868 1.00 1.00 H new ATOM 0 HH22 ARG A 29 4.046 4.021 -9.623 1.00 1.00 H new ATOM 478 N LYS A 30 0.918 4.067 -5.837 1.00 1.00 N ATOM 479 CA LYS A 30 0.090 4.860 -6.846 1.00 1.00 C ATOM 480 C LYS A 30 0.176 6.390 -6.581 1.00 1.00 C ATOM 481 O LYS A 30 0.951 7.073 -7.212 1.00 1.00 O ATOM 482 CB LYS A 30 -1.393 4.346 -6.754 1.00 1.00 C ATOM 483 CG LYS A 30 -2.492 5.316 -7.347 1.00 1.00 C ATOM 484 CD LYS A 30 -2.228 5.570 -8.858 1.00 1.00 C ATOM 485 CE LYS A 30 -3.540 5.956 -9.633 1.00 1.00 C ATOM 486 NZ LYS A 30 -4.185 7.185 -9.058 1.00 1.00 N ATOM 0 H LYS A 30 0.375 3.474 -5.209 1.00 1.00 H new ATOM 0 HA LYS A 30 0.481 4.704 -7.852 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.460 3.390 -7.273 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -1.628 4.157 -5.707 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.482 4.881 -7.212 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.483 6.262 -6.805 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.495 6.369 -8.968 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.794 4.675 -9.305 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.305 6.126 -10.684 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -4.243 5.124 -9.594 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -5.028 7.428 -9.616 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.463 7.003 -8.072 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.511 7.977 -9.087 1.00 1.00 H new ATOM 500 N THR A 31 -0.605 6.891 -5.656 1.00 1.00 N ATOM 501 CA THR A 31 -0.634 8.369 -5.269 1.00 1.00 C ATOM 502 C THR A 31 0.712 8.828 -4.706 1.00 1.00 C ATOM 503 O THR A 31 0.978 9.972 -4.409 1.00 1.00 O ATOM 504 CB THR A 31 -1.743 8.484 -4.261 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.901 8.256 -5.056 1.00 1.00 O ATOM 506 CG2 THR A 31 -1.959 9.870 -3.612 1.00 1.00 C ATOM 0 H THR A 31 -1.260 6.321 -5.120 1.00 1.00 H new ATOM 0 HA THR A 31 -0.810 9.015 -6.129 1.00 1.00 H new ATOM 0 HB THR A 31 -1.523 7.809 -3.434 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.700 8.307 -4.492 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.787 9.816 -2.906 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.053 10.171 -3.086 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.189 10.602 -4.386 1.00 1.00 H new ATOM 514 N CYS A 32 1.496 7.822 -4.603 1.00 1.00 N ATOM 515 CA CYS A 32 2.873 7.837 -4.105 1.00 1.00 C ATOM 516 C CYS A 32 3.884 7.955 -5.230 1.00 1.00 C ATOM 517 O CYS A 32 4.914 8.549 -4.994 1.00 1.00 O ATOM 518 CB CYS A 32 2.956 6.552 -3.331 1.00 1.00 C ATOM 519 SG CYS A 32 1.394 5.629 -3.369 1.00 1.00 S ATOM 0 H CYS A 32 1.198 6.886 -4.877 1.00 1.00 H new ATOM 0 HA CYS A 32 3.113 8.700 -3.484 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.753 5.932 -3.743 1.00 1.00 H new ATOM 0 HB3 CYS A 32 3.223 6.769 -2.297 1.00 1.00 H new ATOM 524 N GLY A 33 3.587 7.420 -6.393 1.00 1.00 N ATOM 525 CA GLY A 33 4.537 7.489 -7.561 1.00 1.00 C ATOM 526 C GLY A 33 5.989 7.319 -7.106 1.00 1.00 C ATOM 527 O GLY A 33 6.900 7.865 -7.691 1.00 1.00 O ATOM 0 H GLY A 33 2.714 6.930 -6.588 1.00 1.00 H new ATOM 0 HA2 GLY A 33 4.286 6.712 -8.283 1.00 1.00 H new ATOM 0 HA3 GLY A 33 4.423 8.446 -8.070 1.00 1.00 H new ATOM 531 N THR A 34 6.126 6.547 -6.062 1.00 1.00 N ATOM 532 CA THR A 34 7.467 6.274 -5.480 1.00 1.00 C ATOM 533 C THR A 34 7.946 4.840 -5.731 1.00 1.00 C ATOM 534 O THR A 34 9.119 4.647 -5.979 1.00 1.00 O ATOM 535 CB THR A 34 7.311 6.670 -3.985 1.00 1.00 C ATOM 536 OG1 THR A 34 8.582 7.189 -3.612 1.00 1.00 O ATOM 537 CG2 THR A 34 6.995 5.514 -3.012 1.00 1.00 C ATOM 0 H THR A 34 5.352 6.088 -5.582 1.00 1.00 H new ATOM 0 HA THR A 34 8.265 6.849 -5.950 1.00 1.00 H new ATOM 0 HB THR A 34 6.466 7.354 -3.911 1.00 1.00 H new ATOM 0 HG1 THR A 34 8.459 7.962 -3.022 1.00 1.00 H new ATOM 0 HG21 THR A 34 6.908 5.905 -1.998 1.00 1.00 H new ATOM 0 HG22 THR A 34 6.056 5.042 -3.301 1.00 1.00 H new ATOM 0 HG23 THR A 34 7.798 4.778 -3.049 1.00 1.00 H new HETATM 545 N ABA A 35 7.065 3.879 -5.662 1.00 1.00 N HETATM 546 CA ABA A 35 7.474 2.457 -5.912 1.00 1.00 C HETATM 547 C ABA A 35 6.726 1.958 -7.195 1.00 1.00 C HETATM 548 O ABA A 35 6.119 2.802 -7.843 1.00 1.00 O HETATM 549 CB ABA A 35 7.113 1.674 -4.601 1.00 1.00 C HETATM 550 CG ABA A 35 7.425 0.161 -4.690 1.00 1.00 C HETATM 551 OXT ABA A 35 6.778 0.775 -7.488 1.00 1.00 O HETATM 0 HG3 ABA A 35 8.490 0.019 -4.875 1.00 1.00 H new HETATM 0 HG2 ABA A 35 6.853 -0.281 -5.506 1.00 1.00 H new HETATM 0 HG1 ABA A 35 7.153 -0.322 -3.752 1.00 1.00 H new HETATM 0 HB3 ABA A 35 6.053 1.808 -4.386 1.00 1.00 H new HETATM 0 HB2 ABA A 35 7.665 2.104 -3.765 1.00 1.00 H new HETATM 0 HA ABA A 35 8.536 2.316 -6.111 1.00 1.00 H new TER 559 ABA A 35