USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -114:sc= 1.06 (180deg=0.351) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 130:sc= -0.558 USER MOD Single : A 17 THR OG1 : rot -59:sc= 0.595 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 36:sc= 0.936! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.404 -8.888 4.770 1.00 0.00 N ATOM 2 CA CYS A 1 -1.075 -7.825 3.776 1.00 0.00 C ATOM 3 C CYS A 1 -1.938 -7.974 2.534 1.00 0.00 C ATOM 4 O CYS A 1 -2.850 -8.773 2.468 1.00 0.00 O ATOM 5 CB CYS A 1 0.379 -7.928 3.321 1.00 0.00 C ATOM 6 SG CYS A 1 1.013 -9.609 3.559 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.825 -8.454 5.616 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.081 -9.558 4.351 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.536 -9.395 5.037 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.254 -6.868 4.266 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.456 -7.652 2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.991 -7.221 3.882 1.00 0.00 H new ATOM 13 N LYS A 2 -1.609 -7.211 1.541 1.00 0.00 N ATOM 14 CA LYS A 2 -2.328 -7.264 0.253 1.00 0.00 C ATOM 15 C LYS A 2 -1.293 -7.038 -0.841 1.00 0.00 C ATOM 16 O LYS A 2 -0.103 -7.100 -0.604 1.00 0.00 O ATOM 17 CB LYS A 2 -3.394 -6.165 0.203 1.00 0.00 C ATOM 18 CG LYS A 2 -4.426 -6.401 1.310 1.00 0.00 C ATOM 19 CD LYS A 2 -5.778 -5.822 0.885 1.00 0.00 C ATOM 20 CE LYS A 2 -6.775 -5.946 2.040 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.838 -4.659 2.787 1.00 0.00 N ATOM 0 H LYS A 2 -0.848 -6.533 1.571 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.829 -8.223 0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.929 -5.187 0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.884 -6.163 -0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.523 -7.468 1.509 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.094 -5.933 2.236 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.664 -4.776 0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.153 -6.352 0.009 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.762 -6.203 1.656 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.473 -6.752 2.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.516 -4.746 3.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.897 -4.431 3.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.145 -3.900 2.146 1.00 0.00 H new ATOM 35 N GLY A 3 -1.725 -6.771 -2.025 1.00 0.00 N ATOM 36 CA GLY A 3 -0.766 -6.534 -3.126 1.00 0.00 C ATOM 37 C GLY A 3 -1.179 -5.285 -3.892 1.00 0.00 C ATOM 38 O GLY A 3 -1.553 -4.278 -3.324 1.00 0.00 O ATOM 0 H GLY A 3 -2.709 -6.705 -2.285 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.241 -6.414 -2.727 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.743 -7.394 -3.795 1.00 0.00 H new ATOM 42 N LYS A 4 -1.118 -5.344 -5.180 1.00 0.00 N ATOM 43 CA LYS A 4 -1.497 -4.168 -5.992 1.00 0.00 C ATOM 44 C LYS A 4 -3.013 -4.018 -5.999 1.00 0.00 C ATOM 45 O LYS A 4 -3.746 -4.984 -5.921 1.00 0.00 O ATOM 46 CB LYS A 4 -0.987 -4.340 -7.425 1.00 0.00 C ATOM 47 CG LYS A 4 -1.453 -5.688 -7.976 1.00 0.00 C ATOM 48 CD LYS A 4 -2.519 -5.463 -9.050 1.00 0.00 C ATOM 49 CE LYS A 4 -1.888 -5.603 -10.436 1.00 0.00 C ATOM 50 NZ LYS A 4 -1.395 -4.275 -10.897 1.00 0.00 N ATOM 0 H LYS A 4 -0.820 -6.162 -5.712 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.049 -3.274 -5.559 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.358 -3.531 -8.054 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.101 -4.285 -7.444 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.607 -6.232 -8.397 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.858 -6.301 -7.171 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.327 -6.186 -8.932 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.959 -4.472 -8.938 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.064 -6.316 -10.401 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.620 -5.996 -11.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.966 -4.372 -11.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.191 -3.607 -10.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.683 -3.918 -10.228 1.00 0.00 H new ATOM 64 N GLY A 5 -3.488 -2.811 -6.086 1.00 0.00 N ATOM 65 CA GLY A 5 -4.960 -2.591 -6.094 1.00 0.00 C ATOM 66 C GLY A 5 -5.450 -2.389 -4.661 1.00 0.00 C ATOM 67 O GLY A 5 -6.539 -1.900 -4.433 1.00 0.00 O ATOM 0 H GLY A 5 -2.922 -1.965 -6.152 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.205 -1.719 -6.700 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.464 -3.445 -6.546 1.00 0.00 H new ATOM 71 N ALA A 6 -4.655 -2.750 -3.691 1.00 0.00 N ATOM 72 CA ALA A 6 -5.087 -2.561 -2.280 1.00 0.00 C ATOM 73 C ALA A 6 -4.891 -1.097 -1.896 1.00 0.00 C ATOM 74 O ALA A 6 -3.852 -0.515 -2.133 1.00 0.00 O ATOM 75 CB ALA A 6 -4.251 -3.449 -1.358 1.00 0.00 C ATOM 0 H ALA A 6 -3.731 -3.165 -3.814 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.137 -2.834 -2.178 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.572 -3.306 -0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.386 -4.494 -1.639 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.199 -3.181 -1.451 1.00 0.00 H new ATOM 81 N LYS A 7 -5.883 -0.495 -1.305 1.00 0.00 N ATOM 82 CA LYS A 7 -5.753 0.935 -0.909 1.00 0.00 C ATOM 83 C LYS A 7 -4.929 1.030 0.376 1.00 0.00 C ATOM 84 O LYS A 7 -5.309 0.510 1.406 1.00 0.00 O ATOM 85 CB LYS A 7 -7.142 1.532 -0.674 1.00 0.00 C ATOM 86 CG LYS A 7 -7.802 0.833 0.515 1.00 0.00 C ATOM 87 CD LYS A 7 -9.322 0.875 0.352 1.00 0.00 C ATOM 88 CE LYS A 7 -9.964 -0.133 1.305 1.00 0.00 C ATOM 89 NZ LYS A 7 -10.012 -1.471 0.651 1.00 0.00 N ATOM 0 H LYS A 7 -6.778 -0.930 -1.079 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.255 1.490 -1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.062 2.602 -0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.756 1.413 -1.566 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.461 -0.200 0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.512 1.322 1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.694 1.878 0.562 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.595 0.643 -0.678 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.393 -0.189 2.232 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.970 0.191 1.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.449 -2.158 1.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.575 -1.411 -0.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.046 -1.779 0.419 1.00 0.00 H new ATOM 103 N CYS A 8 -3.803 1.687 0.322 1.00 0.00 N ATOM 104 CA CYS A 8 -2.956 1.806 1.543 1.00 0.00 C ATOM 105 C CYS A 8 -2.168 3.112 1.504 1.00 0.00 C ATOM 106 O CYS A 8 -2.212 3.850 0.542 1.00 0.00 O ATOM 107 CB CYS A 8 -1.971 0.635 1.597 1.00 0.00 C ATOM 108 SG CYS A 8 -0.740 0.810 0.275 1.00 0.00 S ATOM 0 H CYS A 8 -3.434 2.145 -0.511 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.599 1.794 2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.475 0.609 2.567 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.506 -0.308 1.486 1.00 0.00 H new ATOM 113 N SER A 9 -1.427 3.386 2.539 1.00 0.00 N ATOM 114 CA SER A 9 -0.609 4.629 2.570 1.00 0.00 C ATOM 115 C SER A 9 0.794 4.280 3.069 1.00 0.00 C ATOM 116 O SER A 9 0.952 3.746 4.136 1.00 0.00 O ATOM 117 CB SER A 9 -1.254 5.637 3.520 1.00 0.00 C ATOM 118 OG SER A 9 -2.634 5.329 3.665 1.00 0.00 O ATOM 0 H SER A 9 -1.352 2.799 3.370 1.00 0.00 H new ATOM 0 HA SER A 9 -0.550 5.063 1.572 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.759 5.608 4.491 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.134 6.648 3.132 1.00 0.00 H new ATOM 0 HG SER A 9 -3.050 5.973 4.275 1.00 0.00 H new ATOM 124 N ARG A 10 1.811 4.566 2.303 1.00 0.00 N ATOM 125 CA ARG A 10 3.201 4.229 2.737 1.00 0.00 C ATOM 126 C ARG A 10 3.360 4.459 4.243 1.00 0.00 C ATOM 127 O ARG A 10 4.160 3.815 4.892 1.00 0.00 O ATOM 128 CB ARG A 10 4.203 5.107 1.981 1.00 0.00 C ATOM 129 CG ARG A 10 3.719 6.559 1.970 1.00 0.00 C ATOM 130 CD ARG A 10 3.985 7.174 0.595 1.00 0.00 C ATOM 131 NE ARG A 10 5.436 7.068 0.271 1.00 0.00 N ATOM 132 CZ ARG A 10 5.840 7.189 -0.965 1.00 0.00 C ATOM 133 NH1 ARG A 10 5.156 7.917 -1.805 1.00 0.00 N ATOM 134 NH2 ARG A 10 6.925 6.581 -1.364 1.00 0.00 N ATOM 0 H ARG A 10 1.741 5.020 1.392 1.00 0.00 H new ATOM 0 HA ARG A 10 3.391 3.179 2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.183 5.045 2.454 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.318 4.745 0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.654 6.600 2.199 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.234 7.131 2.742 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.394 6.661 -0.164 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.676 8.219 0.587 1.00 0.00 H new ATOM 0 HE ARG A 10 6.114 6.901 1.015 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.307 8.391 -1.496 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.470 8.012 -2.771 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.459 6.010 -0.710 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.238 6.678 -2.330 1.00 0.00 H new ATOM 148 N LEU A 11 2.602 5.358 4.816 1.00 0.00 N ATOM 149 CA LEU A 11 2.722 5.591 6.281 1.00 0.00 C ATOM 150 C LEU A 11 2.333 4.318 7.029 1.00 0.00 C ATOM 151 O LEU A 11 3.092 3.795 7.821 1.00 0.00 O ATOM 152 CB LEU A 11 1.801 6.740 6.702 1.00 0.00 C ATOM 153 CG LEU A 11 2.570 7.713 7.597 1.00 0.00 C ATOM 154 CD1 LEU A 11 3.335 6.933 8.668 1.00 0.00 C ATOM 155 CD2 LEU A 11 3.558 8.512 6.745 1.00 0.00 C ATOM 0 H LEU A 11 1.912 5.935 4.336 1.00 0.00 H new ATOM 0 HA LEU A 11 3.752 5.855 6.522 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.426 7.260 5.821 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.934 6.348 7.234 1.00 0.00 H new ATOM 0 HG LEU A 11 1.868 8.394 8.079 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.882 7.629 9.304 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.632 6.363 9.275 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.037 6.251 8.189 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.108 9.207 7.380 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.258 7.829 6.263 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.013 9.070 5.984 1.00 0.00 H new ATOM 167 N MET A 12 1.165 3.802 6.773 1.00 0.00 N ATOM 168 CA MET A 12 0.742 2.552 7.456 1.00 0.00 C ATOM 169 C MET A 12 1.230 1.375 6.614 1.00 0.00 C ATOM 170 O MET A 12 1.887 0.474 7.096 1.00 0.00 O ATOM 171 CB MET A 12 -0.784 2.521 7.556 1.00 0.00 C ATOM 172 CG MET A 12 -1.202 1.716 8.787 1.00 0.00 C ATOM 173 SD MET A 12 -0.633 2.558 10.284 1.00 0.00 S ATOM 174 CE MET A 12 -1.411 1.444 11.477 1.00 0.00 C ATOM 0 H MET A 12 0.486 4.192 6.120 1.00 0.00 H new ATOM 0 HA MET A 12 1.160 2.499 8.461 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.175 3.536 7.623 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.208 2.075 6.656 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.286 1.604 8.810 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.779 0.713 8.739 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.187 1.781 12.489 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.490 1.445 11.325 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.026 0.434 11.337 1.00 0.00 H new ATOM 184 N TYR A 13 0.934 1.403 5.348 1.00 0.00 N ATOM 185 CA TYR A 13 1.395 0.319 4.439 1.00 0.00 C ATOM 186 C TYR A 13 0.751 -1.010 4.836 1.00 0.00 C ATOM 187 O TYR A 13 0.811 -1.427 5.976 1.00 0.00 O ATOM 188 CB TYR A 13 2.903 0.215 4.540 1.00 0.00 C ATOM 189 CG TYR A 13 3.511 0.033 3.170 1.00 0.00 C ATOM 190 CD1 TYR A 13 2.859 -0.745 2.208 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.736 0.636 2.869 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.433 -0.919 0.944 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.311 0.465 1.604 1.00 0.00 C ATOM 194 CZ TYR A 13 4.658 -0.312 0.640 1.00 0.00 C ATOM 195 OH TYR A 13 5.224 -0.484 -0.607 1.00 0.00 O ATOM 0 H TYR A 13 0.387 2.137 4.899 1.00 0.00 H new ATOM 0 HA TYR A 13 1.106 0.548 3.413 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.305 1.114 5.007 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.174 -0.625 5.180 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.913 -1.211 2.441 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.240 1.235 3.614 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.931 -1.522 0.202 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.257 0.932 1.372 1.00 0.00 H new ATOM 0 HH TYR A 13 5.474 0.389 -0.976 1.00 0.00 H new ATOM 205 N ASP A 14 0.134 -1.682 3.899 1.00 0.00 N ATOM 206 CA ASP A 14 -0.516 -2.984 4.219 1.00 0.00 C ATOM 207 C ASP A 14 -0.208 -3.996 3.111 1.00 0.00 C ATOM 208 O ASP A 14 -0.857 -5.016 2.997 1.00 0.00 O ATOM 209 CB ASP A 14 -2.031 -2.787 4.320 1.00 0.00 C ATOM 210 CG ASP A 14 -2.358 -1.967 5.569 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.969 -0.812 5.615 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.995 -2.509 6.458 1.00 0.00 O ATOM 0 H ASP A 14 0.053 -1.384 2.927 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.132 -3.356 5.169 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.402 -2.278 3.431 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.532 -3.754 4.366 1.00 0.00 H new ATOM 217 N CYS A 15 0.777 -3.725 2.298 1.00 0.00 N ATOM 218 CA CYS A 15 1.127 -4.671 1.201 1.00 0.00 C ATOM 219 C CYS A 15 2.429 -5.394 1.543 1.00 0.00 C ATOM 220 O CYS A 15 3.395 -4.790 1.968 1.00 0.00 O ATOM 221 CB CYS A 15 1.284 -3.913 -0.112 1.00 0.00 C ATOM 222 SG CYS A 15 -0.323 -3.838 -0.944 1.00 0.00 S ATOM 0 H CYS A 15 1.356 -2.887 2.347 1.00 0.00 H new ATOM 0 HA CYS A 15 0.327 -5.403 1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.658 -2.907 0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.015 -4.411 -0.749 1.00 0.00 H new ATOM 227 N CYS A 16 2.459 -6.686 1.364 1.00 0.00 N ATOM 228 CA CYS A 16 3.692 -7.454 1.683 1.00 0.00 C ATOM 229 C CYS A 16 4.749 -7.217 0.602 1.00 0.00 C ATOM 230 O CYS A 16 5.898 -6.953 0.894 1.00 0.00 O ATOM 231 CB CYS A 16 3.368 -8.940 1.756 1.00 0.00 C ATOM 232 SG CYS A 16 3.020 -9.400 3.475 1.00 0.00 S ATOM 0 H CYS A 16 1.681 -7.242 1.010 1.00 0.00 H new ATOM 0 HA CYS A 16 4.079 -7.118 2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.508 -9.167 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.205 -9.525 1.374 1.00 0.00 H new ATOM 237 N THR A 17 4.373 -7.309 -0.644 1.00 0.00 N ATOM 238 CA THR A 17 5.364 -7.089 -1.737 1.00 0.00 C ATOM 239 C THR A 17 4.720 -6.278 -2.861 1.00 0.00 C ATOM 240 O THR A 17 4.347 -6.810 -3.889 1.00 0.00 O ATOM 241 CB THR A 17 5.835 -8.438 -2.287 1.00 0.00 C ATOM 242 OG1 THR A 17 6.504 -8.234 -3.524 1.00 0.00 O ATOM 243 CG2 THR A 17 4.631 -9.357 -2.504 1.00 0.00 C ATOM 0 H THR A 17 3.425 -7.526 -0.953 1.00 0.00 H new ATOM 0 HA THR A 17 6.219 -6.542 -1.339 1.00 0.00 H new ATOM 0 HB THR A 17 6.516 -8.901 -1.573 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.895 -7.800 -4.158 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.971 -10.316 -2.895 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.117 -9.514 -1.555 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.946 -8.897 -3.216 1.00 0.00 H new ATOM 251 N GLY A 18 4.589 -4.993 -2.677 1.00 0.00 N ATOM 252 CA GLY A 18 3.972 -4.147 -3.736 1.00 0.00 C ATOM 253 C GLY A 18 4.380 -2.688 -3.528 1.00 0.00 C ATOM 254 O GLY A 18 5.545 -2.375 -3.378 1.00 0.00 O ATOM 0 H GLY A 18 4.883 -4.492 -1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.292 -4.488 -4.721 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.886 -4.240 -3.704 1.00 0.00 H new ATOM 258 N SER A 19 3.431 -1.792 -3.517 1.00 0.00 N ATOM 259 CA SER A 19 3.772 -0.356 -3.321 1.00 0.00 C ATOM 260 C SER A 19 2.747 0.296 -2.395 1.00 0.00 C ATOM 261 O SER A 19 1.978 -0.370 -1.731 1.00 0.00 O ATOM 262 CB SER A 19 3.767 0.361 -4.670 1.00 0.00 C ATOM 263 OG SER A 19 5.055 0.908 -4.912 1.00 0.00 O ATOM 0 H SER A 19 2.438 -1.992 -3.635 1.00 0.00 H new ATOM 0 HA SER A 19 4.763 -0.281 -2.873 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.499 -0.335 -5.465 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.017 1.151 -4.673 1.00 0.00 H new ATOM 0 HG SER A 19 5.058 1.368 -5.777 1.00 0.00 H new ATOM 269 N CYS A 20 2.738 1.598 -2.343 1.00 0.00 N ATOM 270 CA CYS A 20 1.772 2.299 -1.456 1.00 0.00 C ATOM 271 C CYS A 20 1.916 3.807 -1.647 1.00 0.00 C ATOM 272 O CYS A 20 2.666 4.465 -0.952 1.00 0.00 O ATOM 273 CB CYS A 20 2.070 1.929 -0.008 1.00 0.00 C ATOM 274 SG CYS A 20 0.587 2.153 1.000 1.00 0.00 S ATOM 0 H CYS A 20 3.358 2.207 -2.877 1.00 0.00 H new ATOM 0 HA CYS A 20 0.753 2.002 -1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.407 0.894 0.050 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.879 2.550 0.376 1.00 0.00 H new ATOM 279 N ARG A 21 1.208 4.357 -2.591 1.00 0.00 N ATOM 280 CA ARG A 21 1.304 5.816 -2.842 1.00 0.00 C ATOM 281 C ARG A 21 -0.046 6.323 -3.348 1.00 0.00 C ATOM 282 O ARG A 21 -0.745 5.639 -4.069 1.00 0.00 O ATOM 283 CB ARG A 21 2.384 6.068 -3.895 1.00 0.00 C ATOM 284 CG ARG A 21 2.322 7.525 -4.355 1.00 0.00 C ATOM 285 CD ARG A 21 1.808 7.583 -5.793 1.00 0.00 C ATOM 286 NE ARG A 21 2.797 6.937 -6.702 1.00 0.00 N ATOM 287 CZ ARG A 21 2.391 6.113 -7.629 1.00 0.00 C ATOM 288 NH1 ARG A 21 1.443 6.473 -8.451 1.00 0.00 N ATOM 289 NH2 ARG A 21 2.931 4.931 -7.735 1.00 0.00 N ATOM 0 H ARG A 21 0.564 3.854 -3.202 1.00 0.00 H new ATOM 0 HA ARG A 21 1.565 6.342 -1.924 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.368 5.848 -3.481 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.240 5.401 -4.745 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.665 8.097 -3.699 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.311 7.980 -4.292 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.846 7.077 -5.867 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.647 8.619 -6.091 1.00 0.00 H new ATOM 0 HE ARG A 21 3.792 7.139 -6.599 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.020 7.398 -8.368 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.125 5.830 -9.176 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.672 4.649 -7.093 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.613 4.288 -8.460 1.00 0.00 H new ATOM 303 N SER A 22 -0.426 7.510 -2.964 1.00 0.00 N ATOM 304 CA SER A 22 -1.738 8.060 -3.413 1.00 0.00 C ATOM 305 C SER A 22 -2.880 7.256 -2.783 1.00 0.00 C ATOM 306 O SER A 22 -4.038 7.480 -3.072 1.00 0.00 O ATOM 307 CB SER A 22 -1.836 7.987 -4.939 1.00 0.00 C ATOM 308 OG SER A 22 -3.157 7.611 -5.309 1.00 0.00 O ATOM 0 H SER A 22 0.116 8.125 -2.357 1.00 0.00 H new ATOM 0 HA SER A 22 -1.816 9.101 -3.098 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.584 8.953 -5.377 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.118 7.264 -5.327 1.00 0.00 H new ATOM 0 HG SER A 22 -3.798 8.016 -4.688 1.00 0.00 H new ATOM 314 N GLY A 23 -2.569 6.329 -1.914 1.00 0.00 N ATOM 315 CA GLY A 23 -3.644 5.530 -1.261 1.00 0.00 C ATOM 316 C GLY A 23 -3.829 4.186 -1.975 1.00 0.00 C ATOM 317 O GLY A 23 -4.832 3.524 -1.802 1.00 0.00 O ATOM 0 H GLY A 23 -1.618 6.092 -1.630 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.393 5.360 -0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.580 6.088 -1.277 1.00 0.00 H new ATOM 321 N LYS A 24 -2.887 3.772 -2.785 1.00 0.00 N ATOM 322 CA LYS A 24 -3.049 2.478 -3.501 1.00 0.00 C ATOM 323 C LYS A 24 -1.734 1.689 -3.463 1.00 0.00 C ATOM 324 O LYS A 24 -0.676 2.243 -3.266 1.00 0.00 O ATOM 325 CB LYS A 24 -3.419 2.764 -4.956 1.00 0.00 C ATOM 326 CG LYS A 24 -4.688 3.619 -5.015 1.00 0.00 C ATOM 327 CD LYS A 24 -5.881 2.745 -5.410 1.00 0.00 C ATOM 328 CE LYS A 24 -7.166 3.571 -5.325 1.00 0.00 C ATOM 329 NZ LYS A 24 -8.307 2.780 -5.871 1.00 0.00 N ATOM 0 H LYS A 24 -2.020 4.273 -2.978 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.831 1.892 -3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.599 3.281 -5.454 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.576 1.827 -5.491 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.870 4.084 -4.046 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.561 4.426 -5.737 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.747 2.363 -6.422 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.947 1.880 -4.750 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.365 3.847 -4.290 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.052 4.498 -5.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.179 3.343 -5.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.117 2.538 -6.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.421 1.907 -5.317 1.00 0.00 H new ATOM 343 N CYS A 25 -1.789 0.398 -3.663 1.00 0.00 N ATOM 344 CA CYS A 25 -0.534 -0.408 -3.649 1.00 0.00 C ATOM 345 C CYS A 25 0.043 -0.473 -5.063 1.00 0.00 C ATOM 346 O CYS A 25 0.058 -1.517 -5.684 1.00 0.00 O ATOM 347 CB CYS A 25 -0.822 -1.821 -3.154 1.00 0.00 C ATOM 348 SG CYS A 25 -0.605 -1.880 -1.355 1.00 0.00 S ATOM 0 H CYS A 25 -2.645 -0.130 -3.835 1.00 0.00 H new ATOM 0 HA CYS A 25 0.184 0.064 -2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.839 -2.112 -3.419 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.151 -2.532 -3.636 1.00 0.00 H new HETATM 353 N NH2 A 26 0.521 0.612 -5.605 1.00 0.00 N TER 356 NH2 A 26