USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 231 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 1 HIS H1 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD NoAdj-H: A 1 HIS H2 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -176:sc= -0.116 (180deg=-0.124) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 1.24 (180deg=1.24) USER MOD Single : A 7 LYS NZ :NH3+ 173:sc= 1.28 (180deg=1.15) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc=-0.000641 (180deg=-0.088) USER MOD Single : A 12 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0303) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -36:sc= 0.553 USER MOD Single : A 17 LYS NZ :NH3+ 170:sc= -0.0197 (180deg=-0.167) USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= 0.239 (180deg=0.145) USER MOD Single : A 23 LYS NZ :NH3+ 145:sc= 1.28 (180deg=0.352) USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= -0.0758 (180deg=-0.308) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 2.050 8.108 -0.201 1.00 0.00 N ATOM 2 CA HIS A 1 2.015 8.801 1.064 1.00 0.00 C ATOM 3 C HIS A 1 0.603 9.132 1.440 1.00 0.00 C ATOM 4 O HIS A 1 0.325 9.480 2.589 1.00 0.00 O ATOM 5 CB HIS A 1 2.894 10.064 1.066 1.00 0.00 C ATOM 6 CG HIS A 1 4.357 9.789 0.880 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.065 10.124 -0.248 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.249 9.207 1.719 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.328 9.744 -0.077 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.500 9.178 1.108 1.00 0.00 N ATOM 0 H3 HIS A 1 3.028 7.826 -0.415 1.00 0.00 H new ATOM 0 HA HIS A 1 2.431 8.128 1.813 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.556 10.731 0.272 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.751 10.592 2.009 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.025 8.826 2.705 1.00 0.00 H new ATOM 0 HE1 HIS A 1 7.111 9.879 -0.809 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.366 8.800 1.492 1.00 0.00 H new ATOM 18 N ASP A 2 -0.303 9.005 0.489 1.00 0.00 N ATOM 19 CA ASP A 2 -1.702 9.288 0.758 1.00 0.00 C ATOM 20 C ASP A 2 -2.277 8.172 1.575 1.00 0.00 C ATOM 21 O ASP A 2 -2.124 6.997 1.209 1.00 0.00 O ATOM 22 CB ASP A 2 -2.547 9.448 -0.513 1.00 0.00 C ATOM 23 CG ASP A 2 -2.110 10.572 -1.402 1.00 0.00 C ATOM 24 OD1 ASP A 2 -2.234 11.741 -1.015 1.00 0.00 O ATOM 25 OD2 ASP A 2 -1.648 10.302 -2.520 1.00 0.00 O ATOM 0 H ASP A 2 -0.100 8.711 -0.466 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.735 10.239 1.290 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.512 8.517 -1.079 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.587 9.608 -0.227 1.00 0.00 H new ATOM 30 N PRO A 3 -2.959 8.501 2.679 1.00 0.00 N ATOM 31 CA PRO A 3 -3.548 7.503 3.570 1.00 0.00 C ATOM 32 C PRO A 3 -4.540 6.592 2.827 1.00 0.00 C ATOM 33 O PRO A 3 -4.581 5.383 3.071 1.00 0.00 O ATOM 34 CB PRO A 3 -4.245 8.338 4.659 1.00 0.00 C ATOM 35 CG PRO A 3 -4.365 9.712 4.092 1.00 0.00 C ATOM 36 CD PRO A 3 -3.211 9.878 3.152 1.00 0.00 C ATOM 0 HA PRO A 3 -2.802 6.824 3.983 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.225 7.927 4.902 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.664 8.343 5.581 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.314 9.836 3.570 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.335 10.463 4.881 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.456 10.548 2.328 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.339 10.297 3.655 1.00 0.00 H new ATOM 44 N GLU A 4 -5.286 7.184 1.885 1.00 0.00 N ATOM 45 CA GLU A 4 -6.238 6.458 1.040 1.00 0.00 C ATOM 46 C GLU A 4 -5.511 5.437 0.174 1.00 0.00 C ATOM 47 O GLU A 4 -5.827 4.253 0.196 1.00 0.00 O ATOM 48 CB GLU A 4 -6.963 7.442 0.122 1.00 0.00 C ATOM 49 CG GLU A 4 -7.900 6.803 -0.891 1.00 0.00 C ATOM 50 CD GLU A 4 -8.375 7.792 -1.921 1.00 0.00 C ATOM 51 OE1 GLU A 4 -7.593 8.130 -2.848 1.00 0.00 O ATOM 52 OE2 GLU A 4 -9.518 8.245 -1.849 1.00 0.00 O ATOM 0 H GLU A 4 -5.245 8.184 1.688 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.950 5.946 1.687 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.536 8.136 0.737 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.219 8.031 -0.414 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.389 5.979 -1.388 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.760 6.378 -0.372 1.00 0.00 H new ATOM 59 N LYS A 5 -4.508 5.914 -0.559 1.00 0.00 N ATOM 60 CA LYS A 5 -3.761 5.090 -1.504 1.00 0.00 C ATOM 61 C LYS A 5 -3.082 3.932 -0.805 1.00 0.00 C ATOM 62 O LYS A 5 -3.104 2.799 -1.283 1.00 0.00 O ATOM 63 CB LYS A 5 -2.737 5.943 -2.274 1.00 0.00 C ATOM 64 CG LYS A 5 -3.358 6.992 -3.202 1.00 0.00 C ATOM 65 CD LYS A 5 -4.309 6.356 -4.213 1.00 0.00 C ATOM 66 CE LYS A 5 -4.834 7.367 -5.224 1.00 0.00 C ATOM 67 NZ LYS A 5 -5.558 8.498 -4.595 1.00 0.00 N ATOM 0 H LYS A 5 -4.191 6.882 -0.514 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.469 4.674 -2.221 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.090 6.448 -1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.103 5.282 -2.865 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.898 7.730 -2.608 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.567 7.525 -3.731 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.793 5.553 -4.739 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.148 5.903 -3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.999 7.757 -5.806 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.500 6.861 -5.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.890 9.151 -5.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.373 8.135 -4.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.919 9.003 -3.949 1.00 0.00 H new ATOM 81 N ARG A 6 -2.528 4.213 0.344 1.00 0.00 N ATOM 82 CA ARG A 6 -1.846 3.217 1.128 1.00 0.00 C ATOM 83 C ARG A 6 -2.833 2.185 1.687 1.00 0.00 C ATOM 84 O ARG A 6 -2.541 0.981 1.711 1.00 0.00 O ATOM 85 CB ARG A 6 -1.078 3.891 2.244 1.00 0.00 C ATOM 86 CG ARG A 6 -0.286 2.948 3.113 1.00 0.00 C ATOM 87 CD ARG A 6 0.490 3.713 4.143 1.00 0.00 C ATOM 88 NE ARG A 6 1.442 4.642 3.520 1.00 0.00 N ATOM 89 CZ ARG A 6 2.129 5.576 4.175 1.00 0.00 C ATOM 90 NH1 ARG A 6 2.001 5.703 5.495 1.00 0.00 N ATOM 91 NH2 ARG A 6 2.944 6.382 3.502 1.00 0.00 N ATOM 0 H ARG A 6 -2.537 5.142 0.765 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.145 2.683 0.487 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.398 4.623 1.810 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.780 4.441 2.871 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.958 2.244 3.604 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.395 2.361 2.497 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.198 4.269 4.780 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.028 3.016 4.786 1.00 0.00 H new ATOM 0 HE ARG A 6 1.587 4.566 2.513 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.375 5.083 6.009 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.529 6.420 5.992 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.040 6.283 2.491 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.474 7.100 3.996 1.00 0.00 H new ATOM 105 N LYS A 7 -4.002 2.650 2.095 1.00 0.00 N ATOM 106 CA LYS A 7 -5.023 1.778 2.654 1.00 0.00 C ATOM 107 C LYS A 7 -5.574 0.883 1.556 1.00 0.00 C ATOM 108 O LYS A 7 -5.819 -0.310 1.769 1.00 0.00 O ATOM 109 CB LYS A 7 -6.164 2.598 3.235 1.00 0.00 C ATOM 110 CG LYS A 7 -7.089 1.812 4.140 1.00 0.00 C ATOM 111 CD LYS A 7 -6.425 1.539 5.483 1.00 0.00 C ATOM 112 CE LYS A 7 -7.313 0.729 6.410 1.00 0.00 C ATOM 113 NZ LYS A 7 -7.524 -0.646 5.922 1.00 0.00 N ATOM 0 H LYS A 7 -4.269 3.633 2.049 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.574 1.177 3.445 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.748 3.434 3.796 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.747 3.022 2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.015 2.367 4.293 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.358 0.869 3.663 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.489 1.004 5.321 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.173 2.486 5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.863 0.695 7.402 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.277 1.227 6.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.035 -1.195 6.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.082 -0.621 5.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.604 -1.093 5.735 1.00 0.00 H new ATOM 127 N GLU A 8 -5.761 1.466 0.383 1.00 0.00 N ATOM 128 CA GLU A 8 -6.248 0.745 -0.764 1.00 0.00 C ATOM 129 C GLU A 8 -5.245 -0.357 -1.120 1.00 0.00 C ATOM 130 O GLU A 8 -5.626 -1.495 -1.381 1.00 0.00 O ATOM 131 CB GLU A 8 -6.456 1.705 -1.940 1.00 0.00 C ATOM 132 CG GLU A 8 -7.112 1.091 -3.173 1.00 0.00 C ATOM 133 CD GLU A 8 -8.479 0.493 -2.900 1.00 0.00 C ATOM 134 OE1 GLU A 8 -8.684 -0.699 -3.185 1.00 0.00 O ATOM 135 OE2 GLU A 8 -9.381 1.204 -2.411 1.00 0.00 O ATOM 0 H GLU A 8 -5.577 2.454 0.207 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.210 0.287 -0.536 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.068 2.541 -1.601 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.488 2.115 -2.229 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.207 1.857 -3.943 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.459 0.316 -3.573 1.00 0.00 H new ATOM 142 N CYS A 9 -3.955 -0.016 -1.079 1.00 0.00 N ATOM 143 CA CYS A 9 -2.903 -0.996 -1.310 1.00 0.00 C ATOM 144 C CYS A 9 -2.921 -2.083 -0.263 1.00 0.00 C ATOM 145 O CYS A 9 -2.697 -3.213 -0.580 1.00 0.00 O ATOM 146 CB CYS A 9 -1.520 -0.364 -1.368 1.00 0.00 C ATOM 147 SG CYS A 9 -1.229 0.680 -2.818 1.00 0.00 S ATOM 0 H CYS A 9 -3.619 0.928 -0.889 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.112 -1.437 -2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.371 0.235 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.772 -1.156 -1.351 1.00 0.00 H new ATOM 152 N GLU A 10 -3.210 -1.722 0.975 1.00 0.00 N ATOM 153 CA GLU A 10 -3.279 -2.679 2.081 1.00 0.00 C ATOM 154 C GLU A 10 -4.418 -3.691 1.845 1.00 0.00 C ATOM 155 O GLU A 10 -4.289 -4.905 2.133 1.00 0.00 O ATOM 156 CB GLU A 10 -3.509 -1.914 3.391 1.00 0.00 C ATOM 157 CG GLU A 10 -3.597 -2.777 4.632 1.00 0.00 C ATOM 158 CD GLU A 10 -3.893 -1.970 5.866 1.00 0.00 C ATOM 159 OE1 GLU A 10 -5.074 -1.707 6.160 1.00 0.00 O ATOM 160 OE2 GLU A 10 -2.952 -1.578 6.573 1.00 0.00 O ATOM 0 H GLU A 10 -3.404 -0.759 1.249 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.341 -3.231 2.142 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.698 -1.198 3.522 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.431 -1.339 3.301 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.375 -3.528 4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.657 -3.313 4.767 1.00 0.00 H new ATOM 167 N LYS A 11 -5.522 -3.189 1.336 1.00 0.00 N ATOM 168 CA LYS A 11 -6.691 -4.001 1.048 1.00 0.00 C ATOM 169 C LYS A 11 -6.489 -4.850 -0.218 1.00 0.00 C ATOM 170 O LYS A 11 -6.829 -6.041 -0.247 1.00 0.00 O ATOM 171 CB LYS A 11 -7.928 -3.095 0.911 1.00 0.00 C ATOM 172 CG LYS A 11 -9.245 -3.827 0.676 1.00 0.00 C ATOM 173 CD LYS A 11 -9.558 -4.807 1.798 1.00 0.00 C ATOM 174 CE LYS A 11 -10.926 -5.446 1.612 1.00 0.00 C ATOM 175 NZ LYS A 11 -11.027 -6.215 0.355 1.00 0.00 N ATOM 0 H LYS A 11 -5.638 -2.202 1.108 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.845 -4.692 1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.021 -2.494 1.816 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.763 -2.403 0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.054 -3.101 0.592 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.198 -4.363 -0.272 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.793 -5.583 1.829 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.524 -4.288 2.756 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.133 -6.106 2.455 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.690 -4.669 1.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.925 -6.739 0.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.993 -5.563 -0.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.234 -6.885 0.293 1.00 0.00 H new ATOM 189 N LYS A 12 -5.932 -4.244 -1.243 1.00 0.00 N ATOM 190 CA LYS A 12 -5.724 -4.913 -2.517 1.00 0.00 C ATOM 191 C LYS A 12 -4.534 -5.874 -2.436 1.00 0.00 C ATOM 192 O LYS A 12 -4.560 -6.972 -2.997 1.00 0.00 O ATOM 193 CB LYS A 12 -5.485 -3.872 -3.619 1.00 0.00 C ATOM 194 CG LYS A 12 -5.471 -4.425 -5.039 1.00 0.00 C ATOM 195 CD LYS A 12 -6.838 -4.960 -5.431 1.00 0.00 C ATOM 196 CE LYS A 12 -6.891 -5.387 -6.890 1.00 0.00 C ATOM 197 NZ LYS A 12 -5.943 -6.479 -7.203 1.00 0.00 N ATOM 0 H LYS A 12 -5.610 -3.276 -1.222 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.617 -5.491 -2.756 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.260 -3.109 -3.551 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.533 -3.377 -3.429 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.170 -3.642 -5.735 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.730 -5.221 -5.115 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.089 -5.810 -4.796 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.592 -4.193 -5.251 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.903 -5.710 -7.133 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.670 -4.528 -7.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.058 -6.764 -8.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.969 -6.149 -7.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.135 -7.293 -6.585 1.00 0.00 H new ATOM 211 N TYR A 13 -3.510 -5.464 -1.740 1.00 0.00 N ATOM 212 CA TYR A 13 -2.321 -6.246 -1.606 1.00 0.00 C ATOM 213 C TYR A 13 -1.989 -6.404 -0.142 1.00 0.00 C ATOM 214 O TYR A 13 -1.444 -5.511 0.486 1.00 0.00 O ATOM 215 CB TYR A 13 -1.125 -5.576 -2.298 1.00 0.00 C ATOM 216 CG TYR A 13 -1.332 -5.184 -3.743 1.00 0.00 C ATOM 217 CD1 TYR A 13 -1.724 -3.897 -4.070 1.00 0.00 C ATOM 218 CD2 TYR A 13 -1.124 -6.089 -4.776 1.00 0.00 C ATOM 219 CE1 TYR A 13 -1.911 -3.519 -5.374 1.00 0.00 C ATOM 220 CE2 TYR A 13 -1.309 -5.716 -6.090 1.00 0.00 C ATOM 221 CZ TYR A 13 -1.704 -4.429 -6.382 1.00 0.00 C ATOM 222 OH TYR A 13 -1.898 -4.049 -7.681 1.00 0.00 O ATOM 0 H TYR A 13 -3.481 -4.571 -1.248 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.505 -7.213 -2.074 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.858 -4.682 -1.734 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.273 -6.253 -2.244 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.886 -3.177 -3.282 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.813 -7.098 -4.547 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.220 -2.511 -5.608 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.145 -6.428 -6.885 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.710 -4.806 -8.275 1.00 0.00 H new ATOM 232 N THR A 14 -2.334 -7.515 0.404 1.00 0.00 N ATOM 233 CA THR A 14 -1.988 -7.808 1.765 1.00 0.00 C ATOM 234 C THR A 14 -0.654 -8.591 1.751 1.00 0.00 C ATOM 235 O THR A 14 -0.111 -9.000 2.779 1.00 0.00 O ATOM 236 CB THR A 14 -3.143 -8.586 2.423 1.00 0.00 C ATOM 237 OG1 THR A 14 -4.365 -7.861 2.137 1.00 0.00 O ATOM 238 CG2 THR A 14 -2.975 -8.658 3.935 1.00 0.00 C ATOM 0 H THR A 14 -2.861 -8.249 -0.070 1.00 0.00 H new ATOM 0 HA THR A 14 -1.844 -6.905 2.359 1.00 0.00 H new ATOM 0 HB THR A 14 -3.161 -9.603 2.032 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.186 -6.898 2.156 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.807 -9.214 4.367 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.039 -9.163 4.173 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.959 -7.649 4.348 1.00 0.00 H new ATOM 246 N ASP A 15 -0.145 -8.751 0.537 1.00 0.00 N ATOM 247 CA ASP A 15 1.138 -9.358 0.256 1.00 0.00 C ATOM 248 C ASP A 15 2.211 -8.443 0.801 1.00 0.00 C ATOM 249 O ASP A 15 2.264 -7.276 0.404 1.00 0.00 O ATOM 250 CB ASP A 15 1.304 -9.470 -1.256 1.00 0.00 C ATOM 251 CG ASP A 15 2.570 -10.174 -1.692 1.00 0.00 C ATOM 252 OD1 ASP A 15 3.624 -9.513 -1.901 1.00 0.00 O ATOM 253 OD2 ASP A 15 2.519 -11.394 -1.893 1.00 0.00 O ATOM 0 H ASP A 15 -0.635 -8.449 -0.305 1.00 0.00 H new ATOM 0 HA ASP A 15 1.209 -10.347 0.710 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.446 -10.003 -1.666 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.292 -8.469 -1.686 1.00 0.00 H new ATOM 258 N PRO A 16 3.060 -8.945 1.716 1.00 0.00 N ATOM 259 CA PRO A 16 4.092 -8.147 2.398 1.00 0.00 C ATOM 260 C PRO A 16 4.904 -7.247 1.471 1.00 0.00 C ATOM 261 O PRO A 16 4.993 -6.044 1.702 1.00 0.00 O ATOM 262 CB PRO A 16 4.985 -9.206 3.028 1.00 0.00 C ATOM 263 CG PRO A 16 4.055 -10.317 3.330 1.00 0.00 C ATOM 264 CD PRO A 16 3.078 -10.350 2.186 1.00 0.00 C ATOM 0 HA PRO A 16 3.642 -7.450 3.105 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.775 -9.520 2.346 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.471 -8.835 3.930 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.590 -11.263 3.416 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.543 -10.153 4.278 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.401 -11.033 1.400 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.090 -10.679 2.509 1.00 0.00 H new ATOM 272 N LYS A 17 5.441 -7.808 0.398 1.00 0.00 N ATOM 273 CA LYS A 17 6.284 -7.031 -0.484 1.00 0.00 C ATOM 274 C LYS A 17 5.498 -5.956 -1.229 1.00 0.00 C ATOM 275 O LYS A 17 5.948 -4.805 -1.315 1.00 0.00 O ATOM 276 CB LYS A 17 7.098 -7.911 -1.449 1.00 0.00 C ATOM 277 CG LYS A 17 7.983 -7.091 -2.375 1.00 0.00 C ATOM 278 CD LYS A 17 8.908 -7.930 -3.220 1.00 0.00 C ATOM 279 CE LYS A 17 9.676 -7.051 -4.206 1.00 0.00 C ATOM 280 NZ LYS A 17 10.482 -5.995 -3.534 1.00 0.00 N ATOM 0 H LYS A 17 5.309 -8.782 0.124 1.00 0.00 H new ATOM 0 HA LYS A 17 7.003 -6.519 0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.718 -8.599 -0.874 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.417 -8.518 -2.045 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.352 -6.489 -3.029 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.577 -6.398 -1.778 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.608 -8.467 -2.580 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.334 -8.680 -3.763 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.336 -7.678 -4.806 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.971 -6.582 -4.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.109 -5.541 -4.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.846 -5.282 -3.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.055 -6.423 -2.779 1.00 0.00 H new ATOM 294 N LYS A 18 4.317 -6.312 -1.715 1.00 0.00 N ATOM 295 CA LYS A 18 3.485 -5.380 -2.490 1.00 0.00 C ATOM 296 C LYS A 18 3.019 -4.242 -1.593 1.00 0.00 C ATOM 297 O LYS A 18 3.090 -3.058 -1.963 1.00 0.00 O ATOM 298 CB LYS A 18 2.239 -6.085 -3.021 1.00 0.00 C ATOM 299 CG LYS A 18 2.475 -7.378 -3.767 1.00 0.00 C ATOM 300 CD LYS A 18 3.259 -7.212 -5.036 1.00 0.00 C ATOM 301 CE LYS A 18 3.609 -8.576 -5.610 1.00 0.00 C ATOM 302 NZ LYS A 18 4.477 -9.354 -4.678 1.00 0.00 N ATOM 0 H LYS A 18 3.907 -7.238 -1.591 1.00 0.00 H new ATOM 0 HA LYS A 18 4.085 -5.005 -3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.576 -6.290 -2.180 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.712 -5.398 -3.683 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.003 -8.072 -3.113 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.512 -7.831 -4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.678 -6.641 -5.760 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.169 -6.646 -4.840 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.694 -9.134 -5.809 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.119 -8.450 -6.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.836 -10.201 -5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.278 -8.764 -4.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.923 -9.640 -3.845 1.00 0.00 H new ATOM 316 N ARG A 19 2.559 -4.619 -0.406 1.00 0.00 N ATOM 317 CA ARG A 19 2.028 -3.686 0.561 1.00 0.00 C ATOM 318 C ARG A 19 3.091 -2.697 0.975 1.00 0.00 C ATOM 319 O ARG A 19 2.878 -1.487 0.893 1.00 0.00 O ATOM 320 CB ARG A 19 1.518 -4.414 1.800 1.00 0.00 C ATOM 321 CG ARG A 19 0.804 -3.506 2.790 1.00 0.00 C ATOM 322 CD ARG A 19 0.553 -4.214 4.102 1.00 0.00 C ATOM 323 NE ARG A 19 1.815 -4.520 4.790 1.00 0.00 N ATOM 324 CZ ARG A 19 1.989 -5.436 5.734 1.00 0.00 C ATOM 325 NH1 ARG A 19 0.969 -6.175 6.149 1.00 0.00 N ATOM 326 NH2 ARG A 19 3.192 -5.595 6.269 1.00 0.00 N ATOM 0 H ARG A 19 2.547 -5.589 -0.092 1.00 0.00 H new ATOM 0 HA ARG A 19 1.198 -3.159 0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.837 -5.207 1.491 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.359 -4.894 2.301 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.403 -2.613 2.965 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.144 -3.176 2.365 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.071 -3.590 4.742 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.001 -5.137 3.921 1.00 0.00 H new ATOM 0 HE ARG A 19 2.634 -3.977 4.516 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.043 -6.041 5.742 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.110 -6.877 6.875 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.971 -5.016 5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.338 -6.296 6.995 1.00 0.00 H new ATOM 340 N GLU A 20 4.250 -3.207 1.386 1.00 0.00 N ATOM 341 CA GLU A 20 5.321 -2.349 1.849 1.00 0.00 C ATOM 342 C GLU A 20 5.844 -1.461 0.741 1.00 0.00 C ATOM 343 O GLU A 20 6.135 -0.301 0.981 1.00 0.00 O ATOM 344 CB GLU A 20 6.455 -3.133 2.508 1.00 0.00 C ATOM 345 CG GLU A 20 6.026 -3.911 3.743 1.00 0.00 C ATOM 346 CD GLU A 20 5.308 -3.055 4.757 1.00 0.00 C ATOM 347 OE1 GLU A 20 5.963 -2.359 5.552 1.00 0.00 O ATOM 348 OE2 GLU A 20 4.074 -3.090 4.811 1.00 0.00 O ATOM 0 H GLU A 20 4.464 -4.204 1.405 1.00 0.00 H new ATOM 0 HA GLU A 20 4.890 -1.707 2.617 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.875 -3.827 1.780 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.250 -2.441 2.784 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.375 -4.731 3.441 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.905 -4.357 4.209 1.00 0.00 H new ATOM 355 N GLU A 21 5.905 -1.991 -0.482 1.00 0.00 N ATOM 356 CA GLU A 21 6.350 -1.231 -1.620 1.00 0.00 C ATOM 357 C GLU A 21 5.443 -0.017 -1.810 1.00 0.00 C ATOM 358 O GLU A 21 5.914 1.123 -1.909 1.00 0.00 O ATOM 359 CB GLU A 21 6.290 -2.087 -2.866 1.00 0.00 C ATOM 360 CG GLU A 21 6.866 -1.405 -4.060 1.00 0.00 C ATOM 361 CD GLU A 21 6.577 -2.124 -5.336 1.00 0.00 C ATOM 362 OE1 GLU A 21 7.323 -3.063 -5.694 1.00 0.00 O ATOM 363 OE2 GLU A 21 5.604 -1.754 -6.021 1.00 0.00 O ATOM 0 H GLU A 21 5.646 -2.954 -0.696 1.00 0.00 H new ATOM 0 HA GLU A 21 7.376 -0.905 -1.449 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.829 -3.018 -2.689 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.253 -2.353 -3.070 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.467 -0.392 -4.121 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.945 -1.316 -3.936 1.00 0.00 H new ATOM 370 N CYS A 22 4.137 -0.267 -1.820 1.00 0.00 N ATOM 371 CA CYS A 22 3.176 0.798 -1.982 1.00 0.00 C ATOM 372 C CYS A 22 3.232 1.750 -0.802 1.00 0.00 C ATOM 373 O CYS A 22 3.265 2.949 -0.985 1.00 0.00 O ATOM 374 CB CYS A 22 1.747 0.273 -2.178 1.00 0.00 C ATOM 375 SG CYS A 22 0.512 1.617 -2.386 1.00 0.00 S ATOM 0 H CYS A 22 3.730 -1.197 -1.718 1.00 0.00 H new ATOM 0 HA CYS A 22 3.448 1.337 -2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.721 -0.376 -3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.469 -0.339 -1.320 1.00 0.00 H new ATOM 380 N LYS A 23 3.312 1.197 0.400 1.00 0.00 N ATOM 381 CA LYS A 23 3.379 1.968 1.648 1.00 0.00 C ATOM 382 C LYS A 23 4.528 2.980 1.625 1.00 0.00 C ATOM 383 O LYS A 23 4.395 4.100 2.121 1.00 0.00 O ATOM 384 CB LYS A 23 3.555 1.002 2.829 1.00 0.00 C ATOM 385 CG LYS A 23 3.751 1.663 4.190 1.00 0.00 C ATOM 386 CD LYS A 23 3.983 0.630 5.284 1.00 0.00 C ATOM 387 CE LYS A 23 2.751 -0.230 5.542 1.00 0.00 C ATOM 388 NZ LYS A 23 3.033 -1.308 6.506 1.00 0.00 N ATOM 0 H LYS A 23 3.333 0.188 0.545 1.00 0.00 H new ATOM 0 HA LYS A 23 2.450 2.527 1.757 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.680 0.355 2.881 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.414 0.361 2.628 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.601 2.344 4.146 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.874 2.262 4.434 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.818 -0.012 5.003 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.267 1.138 6.205 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.943 0.396 5.921 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.405 -0.662 4.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.192 -1.477 7.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.276 -2.179 5.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.830 -1.031 7.114 1.00 0.00 H new ATOM 402 N ARG A 24 5.626 2.587 1.038 1.00 0.00 N ATOM 403 CA ARG A 24 6.805 3.423 0.972 1.00 0.00 C ATOM 404 C ARG A 24 6.726 4.437 -0.170 1.00 0.00 C ATOM 405 O ARG A 24 7.426 5.447 -0.150 1.00 0.00 O ATOM 406 CB ARG A 24 8.049 2.557 0.813 1.00 0.00 C ATOM 407 CG ARG A 24 8.273 1.578 1.950 1.00 0.00 C ATOM 408 CD ARG A 24 9.369 0.595 1.604 1.00 0.00 C ATOM 409 NE ARG A 24 9.481 -0.484 2.592 1.00 0.00 N ATOM 410 CZ ARG A 24 9.904 -1.729 2.322 1.00 0.00 C ATOM 411 NH1 ARG A 24 10.283 -2.060 1.081 1.00 0.00 N ATOM 412 NH2 ARG A 24 9.939 -2.642 3.290 1.00 0.00 N ATOM 0 H ARG A 24 5.733 1.677 0.590 1.00 0.00 H new ATOM 0 HA ARG A 24 6.863 3.983 1.905 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.974 2.001 -0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.921 3.205 0.729 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.539 2.121 2.857 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.349 1.040 2.160 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.172 0.166 0.621 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.320 1.123 1.537 1.00 0.00 H new ATOM 0 HE ARG A 24 9.218 -0.273 3.555 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.251 -1.365 0.335 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.604 -3.007 0.881 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.645 -2.395 4.235 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.260 -3.589 3.087 1.00 0.00 H new ATOM 426 N LYS A 25 5.871 4.192 -1.151 1.00 0.00 N ATOM 427 CA LYS A 25 5.803 5.087 -2.293 1.00 0.00 C ATOM 428 C LYS A 25 4.587 6.017 -2.198 1.00 0.00 C ATOM 429 O LYS A 25 4.667 7.213 -2.525 1.00 0.00 O ATOM 430 CB LYS A 25 5.785 4.310 -3.619 1.00 0.00 C ATOM 431 CG LYS A 25 5.915 5.219 -4.829 1.00 0.00 C ATOM 432 CD LYS A 25 5.846 4.470 -6.145 1.00 0.00 C ATOM 433 CE LYS A 25 6.020 5.427 -7.331 1.00 0.00 C ATOM 434 NZ LYS A 25 5.020 6.525 -7.330 1.00 0.00 N ATOM 0 H LYS A 25 5.229 3.400 -1.180 1.00 0.00 H new ATOM 0 HA LYS A 25 6.704 5.700 -2.276 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.600 3.586 -3.623 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.856 3.744 -3.692 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.122 5.967 -4.801 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.862 5.756 -4.773 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.622 3.705 -6.173 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.888 3.956 -6.225 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.023 5.854 -7.305 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.937 4.865 -8.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.035 7.009 -8.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.072 6.131 -7.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.252 7.205 -6.578 1.00 0.00 H new ATOM 448 N ALA A 26 3.490 5.477 -1.760 1.00 0.00 N ATOM 449 CA ALA A 26 2.274 6.220 -1.619 1.00 0.00 C ATOM 450 C ALA A 26 2.225 6.829 -0.249 1.00 0.00 C ATOM 451 O ALA A 26 2.357 6.127 0.768 1.00 0.00 O ATOM 452 CB ALA A 26 1.065 5.327 -1.847 1.00 0.00 C ATOM 0 H ALA A 26 3.413 4.497 -1.487 1.00 0.00 H new ATOM 0 HA ALA A 26 2.250 7.010 -2.369 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.153 5.913 -1.735 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.106 4.909 -2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.068 4.517 -1.117 1.00 0.00 H new