USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 Single : A 1 CYS N :NH3+ -141:sc= 1.17 (180deg=0.285) 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 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 111:sc= -0.487! USER MOD Single : A 19 SER OG : rot -170:sc= -0.283 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -162:sc= -0.0464 (180deg=-0.156) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.206 -0.506 -9.868 1.00 0.00 N ATOM 2 CA CYS A 1 1.396 -0.515 -8.432 1.00 0.00 C ATOM 3 C CYS A 1 1.974 0.819 -7.981 1.00 0.00 C ATOM 4 O CYS A 1 2.223 1.675 -8.827 1.00 0.00 O ATOM 5 CB CYS A 1 2.325 -1.664 -8.050 1.00 0.00 C ATOM 6 SG CYS A 1 3.565 -2.056 -9.308 1.00 0.00 S ATOM 0 H1 CYS A 1 0.318 -0.994 -10.104 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.162 0.476 -10.206 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.002 -0.994 -10.327 1.00 0.00 H new ATOM 0 HA CYS A 1 0.437 -0.660 -7.935 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.833 -1.413 -7.119 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.725 -2.553 -7.856 1.00 0.00 H new ATOM 13 N LYS A 2 2.173 0.970 -6.679 1.00 0.00 N ATOM 14 CA LYS A 2 2.721 2.204 -6.144 1.00 0.00 C ATOM 15 C LYS A 2 3.991 1.893 -5.351 1.00 0.00 C ATOM 16 O LYS A 2 4.267 0.734 -5.043 1.00 0.00 O ATOM 17 CB LYS A 2 1.660 2.955 -5.337 1.00 0.00 C ATOM 18 CG LYS A 2 1.620 4.435 -5.725 1.00 0.00 C ATOM 19 CD LYS A 2 0.181 4.954 -5.759 1.00 0.00 C ATOM 20 CE LYS A 2 -0.418 4.817 -7.160 1.00 0.00 C ATOM 21 NZ LYS A 2 -0.033 5.969 -8.004 1.00 0.00 N ATOM 0 H LYS A 2 1.964 0.258 -5.980 1.00 0.00 H new ATOM 0 HA LYS A 2 3.008 2.875 -6.953 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.682 2.504 -5.507 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.874 2.860 -4.272 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.204 5.017 -5.012 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.083 4.571 -6.702 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.426 4.399 -5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.160 5.999 -5.451 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.074 3.891 -7.620 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.504 4.755 -7.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.448 5.859 -8.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.383 6.848 -7.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.003 6.011 -8.083 1.00 0.00 H new ATOM 35 N GLY A 3 4.731 2.947 -5.043 1.00 0.00 N ATOM 36 CA GLY A 3 5.966 2.801 -4.291 1.00 0.00 C ATOM 37 C GLY A 3 5.694 2.785 -2.785 1.00 0.00 C ATOM 38 O GLY A 3 4.890 3.574 -2.288 1.00 0.00 O ATOM 0 H GLY A 3 4.499 3.906 -5.300 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.467 1.878 -4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.642 3.621 -4.533 1.00 0.00 H new ATOM 42 N LYS A 4 6.378 1.880 -2.101 1.00 0.00 N ATOM 43 CA LYS A 4 6.220 1.752 -0.663 1.00 0.00 C ATOM 44 C LYS A 4 6.101 3.145 -0.041 1.00 0.00 C ATOM 45 O LYS A 4 6.964 3.996 -0.248 1.00 0.00 O ATOM 46 CB LYS A 4 7.351 0.908 -0.072 1.00 0.00 C ATOM 47 CG LYS A 4 8.717 1.504 -0.419 1.00 0.00 C ATOM 48 CD LYS A 4 9.451 1.965 0.843 1.00 0.00 C ATOM 49 CE LYS A 4 10.365 3.154 0.541 1.00 0.00 C ATOM 50 NZ LYS A 4 11.762 2.843 0.917 1.00 0.00 N ATOM 0 H LYS A 4 7.043 1.228 -2.517 1.00 0.00 H new ATOM 0 HA LYS A 4 5.299 1.218 -0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.239 0.851 1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.287 -0.111 -0.454 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.319 0.762 -0.943 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.588 2.347 -1.098 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.727 2.244 1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.040 1.142 1.247 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.314 3.399 -0.520 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.022 4.032 1.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.369 3.661 0.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.809 2.631 1.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.092 2.018 0.376 1.00 0.00 H new ATOM 64 N GLY A 5 5.026 3.335 0.709 1.00 0.00 N ATOM 65 CA GLY A 5 4.783 4.609 1.362 1.00 0.00 C ATOM 66 C GLY A 5 3.710 5.410 0.622 1.00 0.00 C ATOM 67 O GLY A 5 3.462 6.570 0.946 1.00 0.00 O ATOM 0 H GLY A 5 4.312 2.626 0.879 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.469 4.439 2.392 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.708 5.184 1.401 1.00 0.00 H new ATOM 71 N ALA A 6 3.103 4.757 -0.358 1.00 0.00 N ATOM 72 CA ALA A 6 2.061 5.394 -1.147 1.00 0.00 C ATOM 73 C ALA A 6 0.693 5.029 -0.567 1.00 0.00 C ATOM 74 O ALA A 6 0.434 3.866 -0.264 1.00 0.00 O ATOM 75 CB ALA A 6 2.205 4.977 -2.612 1.00 0.00 C ATOM 0 H ALA A 6 3.312 3.795 -0.624 1.00 0.00 H new ATOM 0 HA ALA A 6 2.156 6.479 -1.106 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.424 5.454 -3.204 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.182 5.285 -2.984 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.111 3.894 -2.693 1.00 0.00 H new ATOM 81 N LYS A 7 -0.147 6.045 -0.431 1.00 0.00 N ATOM 82 CA LYS A 7 -1.481 5.845 0.107 1.00 0.00 C ATOM 83 C LYS A 7 -2.191 4.753 -0.696 1.00 0.00 C ATOM 84 O LYS A 7 -2.297 4.844 -1.918 1.00 0.00 O ATOM 85 CB LYS A 7 -2.245 7.171 0.150 1.00 0.00 C ATOM 86 CG LYS A 7 -2.226 7.768 1.559 1.00 0.00 C ATOM 87 CD LYS A 7 -1.855 9.253 1.519 1.00 0.00 C ATOM 88 CE LYS A 7 -3.070 10.129 1.826 1.00 0.00 C ATOM 89 NZ LYS A 7 -2.641 11.480 2.252 1.00 0.00 N ATOM 0 H LYS A 7 0.071 7.009 -0.684 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.428 5.499 1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.800 7.875 -0.553 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.275 7.012 -0.168 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.205 7.646 2.023 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.510 7.227 2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.065 9.454 2.243 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.459 9.506 0.536 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.704 10.204 0.943 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.670 9.667 2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.478 12.062 2.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.055 11.404 3.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.088 11.925 1.492 1.00 0.00 H new ATOM 103 N CYS A 8 -2.660 3.745 0.025 1.00 0.00 N ATOM 104 CA CYS A 8 -3.357 2.635 -0.604 1.00 0.00 C ATOM 105 C CYS A 8 -4.857 2.811 -0.359 1.00 0.00 C ATOM 106 O CYS A 8 -5.309 3.897 -0.002 1.00 0.00 O ATOM 107 CB CYS A 8 -2.849 1.285 -0.094 1.00 0.00 C ATOM 108 SG CYS A 8 -3.725 0.642 1.378 1.00 0.00 S ATOM 0 H CYS A 8 -2.571 3.673 1.039 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.161 2.639 -1.676 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.933 0.554 -0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.789 1.377 0.143 1.00 0.00 H new ATOM 113 N SER A 9 -5.587 1.723 -0.559 1.00 0.00 N ATOM 114 CA SER A 9 -7.027 1.742 -0.365 1.00 0.00 C ATOM 115 C SER A 9 -7.385 1.056 0.955 1.00 0.00 C ATOM 116 O SER A 9 -8.217 1.556 1.712 1.00 0.00 O ATOM 117 CB SER A 9 -7.750 1.061 -1.529 1.00 0.00 C ATOM 118 OG SER A 9 -8.076 1.983 -2.566 1.00 0.00 O ATOM 0 H SER A 9 -5.208 0.823 -0.853 1.00 0.00 H new ATOM 0 HA SER A 9 -7.353 2.781 -0.329 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.121 0.268 -1.933 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.662 0.589 -1.163 1.00 0.00 H new ATOM 0 HG SER A 9 -8.535 1.510 -3.292 1.00 0.00 H new ATOM 124 N ARG A 10 -6.741 -0.076 1.191 1.00 0.00 N ATOM 125 CA ARG A 10 -6.982 -0.836 2.406 1.00 0.00 C ATOM 126 C ARG A 10 -6.157 -2.125 2.399 1.00 0.00 C ATOM 127 O ARG A 10 -5.492 -2.445 3.383 1.00 0.00 O ATOM 128 CB ARG A 10 -8.464 -1.187 2.553 1.00 0.00 C ATOM 129 CG ARG A 10 -8.872 -1.239 4.026 1.00 0.00 C ATOM 130 CD ARG A 10 -10.242 -0.592 4.238 1.00 0.00 C ATOM 131 NE ARG A 10 -11.309 -1.491 3.744 1.00 0.00 N ATOM 132 CZ ARG A 10 -12.616 -1.197 3.781 1.00 0.00 C ATOM 133 NH1 ARG A 10 -13.025 -0.027 4.291 1.00 0.00 N ATOM 134 NH2 ARG A 10 -13.513 -2.073 3.309 1.00 0.00 N ATOM 0 H ARG A 10 -6.052 -0.486 0.561 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.683 -0.214 3.250 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.070 -0.447 2.030 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.661 -2.151 2.083 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.899 -2.275 4.363 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.126 -0.726 4.632 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.394 -0.381 5.297 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.288 0.362 3.713 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.032 -2.391 3.351 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.342 0.639 4.651 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.020 0.197 4.319 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.201 -2.964 2.922 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.508 -1.849 3.337 1.00 0.00 H new ATOM 148 N LEU A 11 -6.229 -2.828 1.280 1.00 0.00 N ATOM 149 CA LEU A 11 -5.497 -4.076 1.131 1.00 0.00 C ATOM 150 C LEU A 11 -5.836 -4.703 -0.222 1.00 0.00 C ATOM 151 O LEU A 11 -6.293 -5.844 -0.286 1.00 0.00 O ATOM 152 CB LEU A 11 -5.767 -4.999 2.321 1.00 0.00 C ATOM 153 CG LEU A 11 -4.532 -5.564 3.025 1.00 0.00 C ATOM 154 CD1 LEU A 11 -4.645 -5.405 4.542 1.00 0.00 C ATOM 155 CD2 LEU A 11 -4.285 -7.018 2.618 1.00 0.00 C ATOM 0 H LEU A 11 -6.783 -2.559 0.467 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.423 -3.891 1.136 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.359 -4.451 3.054 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.378 -5.833 1.977 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.664 -4.988 2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.754 -5.815 5.018 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.736 -4.348 4.791 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.525 -5.939 4.899 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.401 -7.395 3.133 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.149 -7.624 2.890 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.128 -7.073 1.541 1.00 0.00 H new ATOM 167 N MET A 12 -5.599 -3.930 -1.273 1.00 0.00 N ATOM 168 CA MET A 12 -5.872 -4.396 -2.622 1.00 0.00 C ATOM 169 C MET A 12 -4.573 -4.659 -3.385 1.00 0.00 C ATOM 170 O MET A 12 -4.560 -4.657 -4.615 1.00 0.00 O ATOM 171 CB MET A 12 -6.698 -3.346 -3.366 1.00 0.00 C ATOM 172 CG MET A 12 -7.951 -2.968 -2.571 1.00 0.00 C ATOM 173 SD MET A 12 -9.141 -2.180 -3.644 1.00 0.00 S ATOM 174 CE MET A 12 -10.299 -3.520 -3.858 1.00 0.00 C ATOM 0 H MET A 12 -5.221 -2.984 -1.217 1.00 0.00 H new ATOM 0 HA MET A 12 -6.428 -5.331 -2.558 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.091 -2.457 -3.540 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.986 -3.731 -4.344 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.389 -3.859 -2.121 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.685 -2.297 -1.754 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.113 -3.197 -4.507 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.791 -4.372 -4.310 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.702 -3.811 -2.888 1.00 0.00 H new ATOM 184 N TYR A 13 -3.511 -4.879 -2.623 1.00 0.00 N ATOM 185 CA TYR A 13 -2.209 -5.143 -3.213 1.00 0.00 C ATOM 186 C TYR A 13 -1.988 -4.284 -4.460 1.00 0.00 C ATOM 187 O TYR A 13 -2.231 -4.735 -5.579 1.00 0.00 O ATOM 188 CB TYR A 13 -2.222 -6.618 -3.619 1.00 0.00 C ATOM 189 CG TYR A 13 -2.741 -7.558 -2.530 1.00 0.00 C ATOM 190 CD1 TYR A 13 -2.163 -7.550 -1.278 1.00 0.00 C ATOM 191 CD2 TYR A 13 -3.790 -8.414 -2.800 1.00 0.00 C ATOM 192 CE1 TYR A 13 -2.653 -8.436 -0.252 1.00 0.00 C ATOM 193 CE2 TYR A 13 -4.280 -9.300 -1.776 1.00 0.00 C ATOM 194 CZ TYR A 13 -3.687 -9.267 -0.552 1.00 0.00 C ATOM 195 OH TYR A 13 -4.149 -10.103 0.415 1.00 0.00 O ATOM 0 H TYR A 13 -3.526 -4.880 -1.603 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.412 -4.911 -2.506 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.840 -6.734 -4.509 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.210 -6.918 -3.892 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.343 -6.880 -1.066 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.244 -8.419 -3.780 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.209 -8.440 0.733 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.099 -9.975 -1.975 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.890 -10.637 0.059 1.00 0.00 H new ATOM 205 N ASP A 14 -1.529 -3.064 -4.227 1.00 0.00 N ATOM 206 CA ASP A 14 -1.272 -2.139 -5.317 1.00 0.00 C ATOM 207 C ASP A 14 0.117 -1.523 -5.142 1.00 0.00 C ATOM 208 O ASP A 14 0.405 -0.464 -5.697 1.00 0.00 O ATOM 209 CB ASP A 14 -2.295 -1.002 -5.328 1.00 0.00 C ATOM 210 CG ASP A 14 -1.906 0.227 -4.504 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.296 0.021 -3.432 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.227 1.344 -4.964 1.00 0.00 O ATOM 0 H ASP A 14 -1.328 -2.694 -3.298 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.340 -2.694 -6.252 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.459 -0.692 -6.360 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.245 -1.385 -4.955 1.00 0.00 H new ATOM 217 N CYS A 15 0.941 -2.213 -4.366 1.00 0.00 N ATOM 218 CA CYS A 15 2.293 -1.747 -4.111 1.00 0.00 C ATOM 219 C CYS A 15 3.241 -2.467 -5.073 1.00 0.00 C ATOM 220 O CYS A 15 3.012 -3.623 -5.424 1.00 0.00 O ATOM 221 CB CYS A 15 2.697 -1.955 -2.649 1.00 0.00 C ATOM 222 SG CYS A 15 1.365 -1.646 -1.433 1.00 0.00 S ATOM 0 H CYS A 15 0.698 -3.090 -3.906 1.00 0.00 H new ATOM 0 HA CYS A 15 2.348 -0.673 -4.286 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.051 -2.979 -2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.537 -1.298 -2.422 1.00 0.00 H new ATOM 227 N CYS A 16 4.283 -1.754 -5.472 1.00 0.00 N ATOM 228 CA CYS A 16 5.266 -2.310 -6.386 1.00 0.00 C ATOM 229 C CYS A 16 6.304 -3.078 -5.567 1.00 0.00 C ATOM 230 O CYS A 16 7.010 -3.934 -6.098 1.00 0.00 O ATOM 231 CB CYS A 16 5.910 -1.225 -7.252 1.00 0.00 C ATOM 232 SG CYS A 16 5.066 -0.913 -8.845 1.00 0.00 S ATOM 0 H CYS A 16 4.468 -0.795 -5.179 1.00 0.00 H new ATOM 0 HA CYS A 16 4.776 -2.993 -7.080 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.938 -0.295 -6.684 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.944 -1.507 -7.454 1.00 0.00 H new ATOM 237 N THR A 17 6.364 -2.745 -4.286 1.00 0.00 N ATOM 238 CA THR A 17 7.305 -3.394 -3.387 1.00 0.00 C ATOM 239 C THR A 17 6.645 -4.588 -2.696 1.00 0.00 C ATOM 240 O THR A 17 7.012 -5.735 -2.946 1.00 0.00 O ATOM 241 CB THR A 17 7.829 -2.339 -2.411 1.00 0.00 C ATOM 242 OG1 THR A 17 6.710 -2.053 -1.575 1.00 0.00 O ATOM 243 CG2 THR A 17 8.133 -1.005 -3.096 1.00 0.00 C ATOM 0 H THR A 17 5.777 -2.035 -3.849 1.00 0.00 H new ATOM 0 HA THR A 17 8.155 -3.804 -3.932 1.00 0.00 H new ATOM 0 HB THR A 17 8.731 -2.711 -1.926 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.881 -2.394 -0.672 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.502 -0.293 -2.358 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.891 -1.155 -3.865 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.224 -0.615 -3.554 1.00 0.00 H new ATOM 251 N GLY A 18 5.683 -4.277 -1.838 1.00 0.00 N ATOM 252 CA GLY A 18 4.969 -5.311 -1.109 1.00 0.00 C ATOM 253 C GLY A 18 3.461 -5.049 -1.124 1.00 0.00 C ATOM 254 O GLY A 18 2.823 -5.133 -2.172 1.00 0.00 O ATOM 0 H GLY A 18 5.382 -3.324 -1.632 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.177 -6.284 -1.553 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.325 -5.348 -0.080 1.00 0.00 H new ATOM 258 N SER A 19 2.935 -4.739 0.053 1.00 0.00 N ATOM 259 CA SER A 19 1.515 -4.465 0.188 1.00 0.00 C ATOM 260 C SER A 19 1.300 -3.249 1.091 1.00 0.00 C ATOM 261 O SER A 19 2.260 -2.676 1.606 1.00 0.00 O ATOM 262 CB SER A 19 0.770 -5.680 0.747 1.00 0.00 C ATOM 263 OG SER A 19 0.684 -6.737 -0.205 1.00 0.00 O ATOM 0 H SER A 19 3.467 -4.672 0.921 1.00 0.00 H new ATOM 0 HA SER A 19 1.113 -4.250 -0.802 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.280 -6.038 1.641 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.234 -5.382 1.050 1.00 0.00 H new ATOM 0 HG SER A 19 0.071 -7.427 0.126 1.00 0.00 H new ATOM 269 N CYS A 20 0.036 -2.890 1.256 1.00 0.00 N ATOM 270 CA CYS A 20 -0.317 -1.753 2.088 1.00 0.00 C ATOM 271 C CYS A 20 0.288 -1.967 3.477 1.00 0.00 C ATOM 272 O CYS A 20 0.337 -3.094 3.968 1.00 0.00 O ATOM 273 CB CYS A 20 -1.832 -1.546 2.151 1.00 0.00 C ATOM 274 SG CYS A 20 -2.357 0.106 2.738 1.00 0.00 S ATOM 0 H CYS A 20 -0.757 -3.367 0.827 1.00 0.00 H new ATOM 0 HA CYS A 20 0.090 -0.841 1.652 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.249 -1.713 1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.261 -2.303 2.808 1.00 0.00 H new ATOM 279 N ARG A 21 0.733 -0.869 4.070 1.00 0.00 N ATOM 280 CA ARG A 21 1.333 -0.923 5.392 1.00 0.00 C ATOM 281 C ARG A 21 0.949 0.318 6.200 1.00 0.00 C ATOM 282 O ARG A 21 1.661 1.321 6.181 1.00 0.00 O ATOM 283 CB ARG A 21 2.857 -1.013 5.302 1.00 0.00 C ATOM 284 CG ARG A 21 3.294 -2.342 4.681 1.00 0.00 C ATOM 285 CD ARG A 21 4.727 -2.691 5.083 1.00 0.00 C ATOM 286 NE ARG A 21 4.755 -3.999 5.775 1.00 0.00 N ATOM 287 CZ ARG A 21 4.540 -4.159 7.088 1.00 0.00 C ATOM 288 NH1 ARG A 21 4.279 -3.095 7.859 1.00 0.00 N ATOM 289 NH2 ARG A 21 4.584 -5.384 7.629 1.00 0.00 N ATOM 0 H ARG A 21 0.690 0.064 3.659 1.00 0.00 H new ATOM 0 HA ARG A 21 0.957 -1.816 5.891 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.239 -0.185 4.704 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.290 -0.913 6.297 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.619 -3.136 5.001 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.222 -2.281 3.595 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.363 -2.725 4.199 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.129 -1.916 5.736 1.00 0.00 H new ATOM 0 HE ARG A 21 4.950 -4.831 5.218 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.244 -2.163 7.447 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.115 -3.217 8.858 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.781 -6.194 7.042 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.420 -5.506 8.628 1.00 0.00 H new ATOM 303 N SER A 22 -0.177 0.210 6.892 1.00 0.00 N ATOM 304 CA SER A 22 -0.664 1.311 7.704 1.00 0.00 C ATOM 305 C SER A 22 -1.251 2.404 6.809 1.00 0.00 C ATOM 306 O SER A 22 -1.265 3.575 7.181 1.00 0.00 O ATOM 307 CB SER A 22 0.452 1.885 8.580 1.00 0.00 C ATOM 308 OG SER A 22 0.043 2.031 9.938 1.00 0.00 O ATOM 0 H SER A 22 -0.765 -0.623 6.906 1.00 0.00 H new ATOM 0 HA SER A 22 -1.446 0.930 8.361 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.323 1.232 8.532 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.759 2.854 8.187 1.00 0.00 H new ATOM 0 HG SER A 22 0.783 2.398 10.465 1.00 0.00 H new ATOM 314 N GLY A 23 -1.721 1.981 5.644 1.00 0.00 N ATOM 315 CA GLY A 23 -2.306 2.908 4.692 1.00 0.00 C ATOM 316 C GLY A 23 -1.290 3.314 3.624 1.00 0.00 C ATOM 317 O GLY A 23 -1.651 3.922 2.617 1.00 0.00 O ATOM 0 H GLY A 23 -1.708 1.008 5.339 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.173 2.448 4.218 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.662 3.795 5.215 1.00 0.00 H new ATOM 321 N LYS A 24 -0.039 2.959 3.878 1.00 0.00 N ATOM 322 CA LYS A 24 1.033 3.278 2.950 1.00 0.00 C ATOM 323 C LYS A 24 1.670 1.981 2.449 1.00 0.00 C ATOM 324 O LYS A 24 2.014 1.106 3.243 1.00 0.00 O ATOM 325 CB LYS A 24 2.029 4.244 3.595 1.00 0.00 C ATOM 326 CG LYS A 24 1.338 5.139 4.625 1.00 0.00 C ATOM 327 CD LYS A 24 1.584 4.631 6.047 1.00 0.00 C ATOM 328 CE LYS A 24 1.757 5.796 7.023 1.00 0.00 C ATOM 329 NZ LYS A 24 1.190 5.451 8.346 1.00 0.00 N ATOM 0 H LYS A 24 0.256 2.453 4.713 1.00 0.00 H new ATOM 0 HA LYS A 24 0.640 3.798 2.077 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.828 3.680 4.076 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.493 4.861 2.825 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.708 6.160 4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.267 5.168 4.426 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.748 4.007 6.364 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.475 4.003 6.064 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.815 6.038 7.126 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.263 6.685 6.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.034 6.321 8.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.284 4.956 8.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.852 4.833 8.857 1.00 0.00 H new ATOM 343 N CYS A 25 1.809 1.897 1.134 1.00 0.00 N ATOM 344 CA CYS A 25 2.399 0.721 0.517 1.00 0.00 C ATOM 345 C CYS A 25 3.683 0.375 1.273 1.00 0.00 C ATOM 346 O CYS A 25 4.362 1.231 1.835 1.00 0.00 O ATOM 347 CB CYS A 25 2.655 0.934 -0.976 1.00 0.00 C ATOM 348 SG CYS A 25 1.264 0.467 -2.069 1.00 0.00 S ATOM 0 H CYS A 25 1.523 2.624 0.479 1.00 0.00 H new ATOM 0 HA CYS A 25 1.703 -0.115 0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.893 1.985 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.534 0.358 -1.265 1.00 0.00 H new ATOM 353 N GLY A 26 4.005 -0.920 1.275 1.00 0.00 N ATOM 354 CA GLY A 26 5.192 -1.409 1.948 1.00 0.00 C ATOM 355 C GLY A 26 5.293 -2.922 1.809 1.00 0.00 C ATOM 356 O GLY A 26 4.374 -3.644 2.189 1.00 0.00 O ATOM 357 OXT GLY A 26 6.278 -3.447 1.322 1.00 0.00 O ATOM 0 H GLY A 26 3.454 -1.644 0.815 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.079 -0.938 1.524 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.159 -1.135 3.003 1.00 0.00 H new TER 361 GLY A 26