USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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+ -126:sc= 1.17 (180deg=0.246) 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 108:sc= 0.25! USER MOD Single : A 19 SER OG : rot 179:sc= -0.467 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.155 -0.514 -9.727 1.00 0.00 N ATOM 2 CA CYS A 1 1.385 -0.513 -8.296 1.00 0.00 C ATOM 3 C CYS A 1 1.752 0.891 -7.834 1.00 0.00 C ATOM 4 O CYS A 1 1.880 1.778 -8.676 1.00 0.00 O ATOM 5 CB CYS A 1 2.497 -1.501 -7.960 1.00 0.00 C ATOM 6 SG CYS A 1 3.785 -1.618 -9.227 1.00 0.00 S ATOM 0 H1 CYS A 1 0.218 -0.919 -9.928 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.195 0.461 -10.086 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.887 -1.086 -10.196 1.00 0.00 H new ATOM 0 HA CYS A 1 0.477 -0.819 -7.777 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.956 -1.208 -7.016 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.059 -2.488 -7.809 1.00 0.00 H new ATOM 13 N LYS A 2 1.910 1.065 -6.530 1.00 0.00 N ATOM 14 CA LYS A 2 2.261 2.365 -5.987 1.00 0.00 C ATOM 15 C LYS A 2 3.563 2.247 -5.192 1.00 0.00 C ATOM 16 O LYS A 2 3.754 1.288 -4.446 1.00 0.00 O ATOM 17 CB LYS A 2 1.097 2.938 -5.177 1.00 0.00 C ATOM 18 CG LYS A 2 0.751 4.355 -5.639 1.00 0.00 C ATOM 19 CD LYS A 2 -0.513 4.358 -6.502 1.00 0.00 C ATOM 20 CE LYS A 2 -0.908 5.784 -6.892 1.00 0.00 C ATOM 21 NZ LYS A 2 -1.866 5.765 -8.019 1.00 0.00 N ATOM 0 H LYS A 2 1.801 0.327 -5.834 1.00 0.00 H new ATOM 0 HA LYS A 2 2.442 3.078 -6.792 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.224 2.294 -5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.357 2.950 -4.119 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.605 4.998 -4.771 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.584 4.770 -6.207 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.345 3.765 -7.401 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.331 3.887 -5.957 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.354 6.291 -6.036 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.020 6.351 -7.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.124 6.740 -8.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.428 5.299 -8.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.720 5.242 -7.740 1.00 0.00 H new ATOM 35 N GLY A 3 4.426 3.234 -5.381 1.00 0.00 N ATOM 36 CA GLY A 3 5.705 3.253 -4.692 1.00 0.00 C ATOM 37 C GLY A 3 5.515 3.112 -3.180 1.00 0.00 C ATOM 38 O GLY A 3 4.687 3.802 -2.588 1.00 0.00 O ATOM 0 H GLY A 3 4.265 4.027 -6.002 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.333 2.442 -5.061 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.227 4.185 -4.911 1.00 0.00 H new ATOM 42 N LYS A 4 6.297 2.214 -2.599 1.00 0.00 N ATOM 43 CA LYS A 4 6.226 1.973 -1.168 1.00 0.00 C ATOM 44 C LYS A 4 6.043 3.307 -0.440 1.00 0.00 C ATOM 45 O LYS A 4 6.612 4.321 -0.842 1.00 0.00 O ATOM 46 CB LYS A 4 7.444 1.177 -0.696 1.00 0.00 C ATOM 47 CG LYS A 4 7.686 1.380 0.801 1.00 0.00 C ATOM 48 CD LYS A 4 8.729 0.392 1.326 1.00 0.00 C ATOM 49 CE LYS A 4 9.994 1.122 1.785 1.00 0.00 C ATOM 50 NZ LYS A 4 9.819 1.645 3.158 1.00 0.00 N ATOM 0 H LYS A 4 6.983 1.644 -3.094 1.00 0.00 H new ATOM 0 HA LYS A 4 5.360 1.356 -0.928 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.293 0.118 -0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.326 1.489 -1.256 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.022 2.401 0.984 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.751 1.250 1.345 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.311 -0.176 2.157 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.982 -0.325 0.545 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.845 0.442 1.754 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.216 1.942 1.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.686 2.137 3.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.019 2.310 3.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.629 0.856 3.808 1.00 0.00 H new ATOM 64 N GLY A 5 5.248 3.261 0.620 1.00 0.00 N ATOM 65 CA GLY A 5 4.985 4.454 1.408 1.00 0.00 C ATOM 66 C GLY A 5 3.944 5.344 0.724 1.00 0.00 C ATOM 67 O GLY A 5 3.747 6.491 1.121 1.00 0.00 O ATOM 0 H GLY A 5 4.778 2.418 0.951 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.631 4.169 2.399 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.910 5.013 1.549 1.00 0.00 H new ATOM 71 N ALA A 6 3.305 4.780 -0.289 1.00 0.00 N ATOM 72 CA ALA A 6 2.290 5.508 -1.032 1.00 0.00 C ATOM 73 C ALA A 6 0.908 5.154 -0.477 1.00 0.00 C ATOM 74 O ALA A 6 0.623 3.987 -0.209 1.00 0.00 O ATOM 75 CB ALA A 6 2.419 5.189 -2.522 1.00 0.00 C ATOM 0 H ALA A 6 3.470 3.827 -0.613 1.00 0.00 H new ATOM 0 HA ALA A 6 2.427 6.583 -0.917 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.657 5.735 -3.078 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.407 5.485 -2.873 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.284 4.119 -2.678 1.00 0.00 H new ATOM 81 N LYS A 7 0.086 6.182 -0.325 1.00 0.00 N ATOM 82 CA LYS A 7 -1.260 5.994 0.192 1.00 0.00 C ATOM 83 C LYS A 7 -1.996 4.971 -0.675 1.00 0.00 C ATOM 84 O LYS A 7 -2.106 5.145 -1.888 1.00 0.00 O ATOM 85 CB LYS A 7 -1.981 7.337 0.306 1.00 0.00 C ATOM 86 CG LYS A 7 -1.948 7.858 1.745 1.00 0.00 C ATOM 87 CD LYS A 7 -2.456 9.298 1.819 1.00 0.00 C ATOM 88 CE LYS A 7 -2.259 9.878 3.221 1.00 0.00 C ATOM 89 NZ LYS A 7 -3.565 10.086 3.885 1.00 0.00 N ATOM 0 H LYS A 7 0.325 7.148 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.228 5.589 1.204 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.512 8.063 -0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.015 7.227 -0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.561 7.219 2.381 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.930 7.808 2.130 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.927 9.912 1.090 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.513 9.329 1.554 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.645 9.203 3.817 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.722 10.825 3.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.412 10.480 4.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.138 10.748 3.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.063 9.177 3.963 1.00 0.00 H new ATOM 103 N CYS A 8 -2.482 3.927 -0.020 1.00 0.00 N ATOM 104 CA CYS A 8 -3.205 2.877 -0.716 1.00 0.00 C ATOM 105 C CYS A 8 -4.690 3.006 -0.372 1.00 0.00 C ATOM 106 O CYS A 8 -5.126 4.040 0.134 1.00 0.00 O ATOM 107 CB CYS A 8 -2.659 1.489 -0.371 1.00 0.00 C ATOM 108 SG CYS A 8 -3.453 0.687 1.068 1.00 0.00 S ATOM 0 H CYS A 8 -2.389 3.786 0.986 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.070 2.992 -1.792 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.776 0.842 -1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.589 1.573 -0.178 1.00 0.00 H new ATOM 113 N SER A 9 -5.426 1.943 -0.659 1.00 0.00 N ATOM 114 CA SER A 9 -6.853 1.925 -0.387 1.00 0.00 C ATOM 115 C SER A 9 -7.110 1.391 1.024 1.00 0.00 C ATOM 116 O SER A 9 -7.788 2.037 1.823 1.00 0.00 O ATOM 117 CB SER A 9 -7.601 1.078 -1.418 1.00 0.00 C ATOM 118 OG SER A 9 -8.022 1.851 -2.539 1.00 0.00 O ATOM 0 H SER A 9 -5.061 1.087 -1.077 1.00 0.00 H new ATOM 0 HA SER A 9 -7.226 2.947 -0.457 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.956 0.268 -1.758 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.470 0.618 -0.948 1.00 0.00 H new ATOM 0 HG SER A 9 -8.494 1.274 -3.175 1.00 0.00 H new ATOM 124 N ARG A 10 -6.555 0.218 1.289 1.00 0.00 N ATOM 125 CA ARG A 10 -6.715 -0.410 2.589 1.00 0.00 C ATOM 126 C ARG A 10 -6.020 -1.773 2.610 1.00 0.00 C ATOM 127 O ARG A 10 -5.389 -2.137 3.601 1.00 0.00 O ATOM 128 CB ARG A 10 -8.194 -0.594 2.935 1.00 0.00 C ATOM 129 CG ARG A 10 -8.931 -1.330 1.813 1.00 0.00 C ATOM 130 CD ARG A 10 -10.402 -0.914 1.759 1.00 0.00 C ATOM 131 NE ARG A 10 -11.263 -2.114 1.658 1.00 0.00 N ATOM 132 CZ ARG A 10 -12.592 -2.102 1.830 1.00 0.00 C ATOM 133 NH1 ARG A 10 -13.220 -0.953 2.113 1.00 0.00 N ATOM 134 NH2 ARG A 10 -13.293 -3.239 1.720 1.00 0.00 N ATOM 0 H ARG A 10 -5.993 -0.315 0.625 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.259 0.246 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.287 -1.155 3.865 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.656 0.379 3.102 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.453 -1.115 0.857 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.859 -2.406 1.971 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.661 -0.345 2.652 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.573 -0.260 0.903 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.817 -3.006 1.444 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.687 -0.088 2.197 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.232 -0.943 2.244 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.815 -4.114 1.505 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.304 -3.229 1.851 1.00 0.00 H new ATOM 148 N LEU A 11 -6.161 -2.490 1.505 1.00 0.00 N ATOM 149 CA LEU A 11 -5.554 -3.804 1.384 1.00 0.00 C ATOM 150 C LEU A 11 -6.006 -4.450 0.071 1.00 0.00 C ATOM 151 O LEU A 11 -6.788 -5.400 0.080 1.00 0.00 O ATOM 152 CB LEU A 11 -5.857 -4.650 2.621 1.00 0.00 C ATOM 153 CG LEU A 11 -4.654 -5.023 3.490 1.00 0.00 C ATOM 154 CD1 LEU A 11 -5.048 -5.107 4.966 1.00 0.00 C ATOM 155 CD2 LEU A 11 -4.002 -6.317 2.997 1.00 0.00 C ATOM 0 H LEU A 11 -6.687 -2.186 0.686 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.468 -3.720 1.342 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.573 -4.110 3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.345 -5.569 2.297 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.910 -4.232 3.400 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.175 -5.374 5.561 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.431 -4.141 5.296 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.820 -5.866 5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.150 -6.560 3.632 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.728 -7.129 3.038 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.663 -6.185 1.969 1.00 0.00 H new ATOM 167 N MET A 12 -5.494 -3.910 -1.024 1.00 0.00 N ATOM 168 CA MET A 12 -5.834 -4.421 -2.340 1.00 0.00 C ATOM 169 C MET A 12 -4.574 -4.727 -3.153 1.00 0.00 C ATOM 170 O MET A 12 -4.611 -4.739 -4.382 1.00 0.00 O ATOM 171 CB MET A 12 -6.685 -3.390 -3.085 1.00 0.00 C ATOM 172 CG MET A 12 -7.889 -2.963 -2.244 1.00 0.00 C ATOM 173 SD MET A 12 -9.117 -2.191 -3.284 1.00 0.00 S ATOM 174 CE MET A 12 -10.170 -3.594 -3.615 1.00 0.00 C ATOM 0 H MET A 12 -4.845 -3.123 -1.027 1.00 0.00 H new ATOM 0 HA MET A 12 -6.396 -5.346 -2.215 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.078 -2.518 -3.326 1.00 0.00 H new ATOM 0 HB3 MET A 12 -7.028 -3.811 -4.030 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.319 -3.830 -1.742 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.572 -2.269 -1.466 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.995 -3.286 -4.257 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.593 -4.372 -4.114 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.566 -3.982 -2.676 1.00 0.00 H new ATOM 184 N TYR A 13 -3.488 -4.967 -2.433 1.00 0.00 N ATOM 185 CA TYR A 13 -2.219 -5.271 -3.071 1.00 0.00 C ATOM 186 C TYR A 13 -2.029 -4.437 -4.340 1.00 0.00 C ATOM 187 O TYR A 13 -2.329 -4.897 -5.440 1.00 0.00 O ATOM 188 CB TYR A 13 -2.284 -6.751 -3.454 1.00 0.00 C ATOM 189 CG TYR A 13 -2.648 -7.679 -2.293 1.00 0.00 C ATOM 190 CD1 TYR A 13 -3.967 -7.834 -1.921 1.00 0.00 C ATOM 191 CD2 TYR A 13 -1.656 -8.361 -1.618 1.00 0.00 C ATOM 192 CE1 TYR A 13 -4.310 -8.707 -0.828 1.00 0.00 C ATOM 193 CE2 TYR A 13 -1.998 -9.234 -0.525 1.00 0.00 C ATOM 194 CZ TYR A 13 -3.308 -9.363 -0.183 1.00 0.00 C ATOM 195 OH TYR A 13 -3.631 -10.188 0.848 1.00 0.00 O ATOM 0 H TYR A 13 -3.461 -4.957 -1.413 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.389 -5.048 -2.400 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.017 -6.878 -4.251 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.318 -7.054 -3.859 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.743 -7.300 -2.450 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.623 -8.240 -1.910 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.339 -8.838 -0.527 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.232 -9.774 0.011 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.815 -10.590 1.213 1.00 0.00 H new ATOM 205 N ASP A 14 -1.532 -3.225 -4.143 1.00 0.00 N ATOM 206 CA ASP A 14 -1.299 -2.322 -5.257 1.00 0.00 C ATOM 207 C ASP A 14 0.054 -1.632 -5.074 1.00 0.00 C ATOM 208 O ASP A 14 0.283 -0.552 -5.618 1.00 0.00 O ATOM 209 CB ASP A 14 -2.377 -1.239 -5.323 1.00 0.00 C ATOM 210 CG ASP A 14 -2.068 0.032 -4.529 1.00 0.00 C ATOM 211 OD1 ASP A 14 -2.128 -0.050 -3.283 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.777 1.055 -5.185 1.00 0.00 O ATOM 0 H ASP A 14 -1.284 -2.847 -3.229 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.320 -2.908 -6.176 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.534 -0.968 -6.367 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.315 -1.658 -4.958 1.00 0.00 H new ATOM 217 N CYS A 15 0.915 -2.282 -4.306 1.00 0.00 N ATOM 218 CA CYS A 15 2.239 -1.744 -4.044 1.00 0.00 C ATOM 219 C CYS A 15 3.226 -2.404 -5.009 1.00 0.00 C ATOM 220 O CYS A 15 3.005 -3.529 -5.455 1.00 0.00 O ATOM 221 CB CYS A 15 2.652 -1.942 -2.584 1.00 0.00 C ATOM 222 SG CYS A 15 1.326 -1.623 -1.362 1.00 0.00 S ATOM 0 H CYS A 15 0.722 -3.177 -3.856 1.00 0.00 H new ATOM 0 HA CYS A 15 2.235 -0.667 -4.210 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.006 -2.965 -2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.493 -1.284 -2.366 1.00 0.00 H new ATOM 227 N CYS A 16 4.293 -1.676 -5.304 1.00 0.00 N ATOM 228 CA CYS A 16 5.314 -2.178 -6.208 1.00 0.00 C ATOM 229 C CYS A 16 6.299 -3.023 -5.399 1.00 0.00 C ATOM 230 O CYS A 16 7.021 -3.848 -5.959 1.00 0.00 O ATOM 231 CB CYS A 16 6.015 -1.041 -6.955 1.00 0.00 C ATOM 232 SG CYS A 16 5.256 -0.592 -8.557 1.00 0.00 S ATOM 0 H CYS A 16 4.473 -0.743 -4.933 1.00 0.00 H new ATOM 0 HA CYS A 16 4.851 -2.798 -6.976 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.028 -0.159 -6.315 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.053 -1.325 -7.128 1.00 0.00 H new ATOM 237 N THR A 17 6.299 -2.789 -4.096 1.00 0.00 N ATOM 238 CA THR A 17 7.185 -3.518 -3.204 1.00 0.00 C ATOM 239 C THR A 17 6.472 -4.744 -2.629 1.00 0.00 C ATOM 240 O THR A 17 6.833 -5.878 -2.937 1.00 0.00 O ATOM 241 CB THR A 17 7.682 -2.547 -2.132 1.00 0.00 C ATOM 242 OG1 THR A 17 6.515 -2.233 -1.378 1.00 0.00 O ATOM 243 CG2 THR A 17 8.119 -1.203 -2.718 1.00 0.00 C ATOM 0 H THR A 17 5.699 -2.104 -3.635 1.00 0.00 H new ATOM 0 HA THR A 17 8.052 -3.905 -3.739 1.00 0.00 H new ATOM 0 HB THR A 17 8.516 -2.998 -1.593 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.565 -2.668 -0.501 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.463 -0.551 -1.915 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.930 -1.362 -3.429 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.276 -0.737 -3.228 1.00 0.00 H new ATOM 251 N GLY A 18 5.471 -4.473 -1.804 1.00 0.00 N ATOM 252 CA GLY A 18 4.704 -5.539 -1.182 1.00 0.00 C ATOM 253 C GLY A 18 3.218 -5.179 -1.118 1.00 0.00 C ATOM 254 O GLY A 18 2.553 -5.085 -2.148 1.00 0.00 O ATOM 0 H GLY A 18 5.173 -3.531 -1.552 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.834 -6.463 -1.746 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.081 -5.724 -0.176 1.00 0.00 H new ATOM 258 N SER A 19 2.742 -4.987 0.104 1.00 0.00 N ATOM 259 CA SER A 19 1.347 -4.640 0.316 1.00 0.00 C ATOM 260 C SER A 19 1.248 -3.329 1.099 1.00 0.00 C ATOM 261 O SER A 19 2.253 -2.659 1.325 1.00 0.00 O ATOM 262 CB SER A 19 0.607 -5.757 1.055 1.00 0.00 C ATOM 263 OG SER A 19 -0.084 -6.622 0.159 1.00 0.00 O ATOM 0 H SER A 19 3.297 -5.065 0.956 1.00 0.00 H new ATOM 0 HA SER A 19 0.875 -4.511 -0.658 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.319 -6.337 1.642 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.103 -5.319 1.757 1.00 0.00 H new ATOM 0 HG SER A 19 -0.525 -7.334 0.667 1.00 0.00 H new ATOM 269 N CYS A 20 0.025 -3.003 1.493 1.00 0.00 N ATOM 270 CA CYS A 20 -0.219 -1.784 2.246 1.00 0.00 C ATOM 271 C CYS A 20 0.351 -1.969 3.655 1.00 0.00 C ATOM 272 O CYS A 20 0.373 -3.081 4.178 1.00 0.00 O ATOM 273 CB CYS A 20 -1.706 -1.425 2.275 1.00 0.00 C ATOM 274 SG CYS A 20 -2.060 0.362 2.454 1.00 0.00 S ATOM 0 H CYS A 20 -0.807 -3.562 1.305 1.00 0.00 H new ATOM 0 HA CYS A 20 0.280 -0.946 1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.170 -1.783 1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.178 -1.959 3.099 1.00 0.00 H new ATOM 279 N ARG A 21 0.797 -0.860 4.228 1.00 0.00 N ATOM 280 CA ARG A 21 1.365 -0.885 5.565 1.00 0.00 C ATOM 281 C ARG A 21 0.992 0.390 6.324 1.00 0.00 C ATOM 282 O ARG A 21 1.721 1.380 6.280 1.00 0.00 O ATOM 283 CB ARG A 21 2.888 -1.012 5.514 1.00 0.00 C ATOM 284 CG ARG A 21 3.307 -2.343 4.885 1.00 0.00 C ATOM 285 CD ARG A 21 4.760 -2.676 5.224 1.00 0.00 C ATOM 286 NE ARG A 21 4.878 -4.102 5.603 1.00 0.00 N ATOM 287 CZ ARG A 21 6.019 -4.684 5.993 1.00 0.00 C ATOM 288 NH1 ARG A 21 7.150 -3.967 6.059 1.00 0.00 N ATOM 289 NH2 ARG A 21 6.032 -5.984 6.319 1.00 0.00 N ATOM 0 H ARG A 21 0.776 0.061 3.790 1.00 0.00 H new ATOM 0 HA ARG A 21 0.956 -1.753 6.082 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.306 -0.186 4.938 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.297 -0.937 6.522 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.655 -3.140 5.243 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.185 -2.292 3.803 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.399 -2.465 4.367 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.105 -2.044 6.042 1.00 0.00 H new ATOM 0 HE ARG A 21 4.037 -4.678 5.565 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.142 -2.977 5.812 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.019 -4.411 6.356 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.172 -6.531 6.270 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.902 -6.427 6.616 1.00 0.00 H new ATOM 303 N SER A 22 -0.145 0.326 7.003 1.00 0.00 N ATOM 304 CA SER A 22 -0.624 1.462 7.770 1.00 0.00 C ATOM 305 C SER A 22 -1.187 2.529 6.830 1.00 0.00 C ATOM 306 O SER A 22 -1.168 3.716 7.151 1.00 0.00 O ATOM 307 CB SER A 22 0.492 2.052 8.635 1.00 0.00 C ATOM 308 OG SER A 22 0.095 2.191 9.997 1.00 0.00 O ATOM 0 H SER A 22 -0.748 -0.496 7.037 1.00 0.00 H new ATOM 0 HA SER A 22 -1.417 1.117 8.433 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.372 1.412 8.577 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.780 3.026 8.240 1.00 0.00 H new ATOM 0 HG SER A 22 0.835 2.569 10.516 1.00 0.00 H new ATOM 314 N GLY A 23 -1.673 2.068 5.687 1.00 0.00 N ATOM 315 CA GLY A 23 -2.239 2.968 4.697 1.00 0.00 C ATOM 316 C GLY A 23 -1.191 3.371 3.658 1.00 0.00 C ATOM 317 O GLY A 23 -1.516 4.015 2.661 1.00 0.00 O ATOM 0 H GLY A 23 -1.686 1.082 5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.081 2.485 4.201 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.628 3.859 5.191 1.00 0.00 H new ATOM 321 N LYS A 24 0.044 2.975 3.927 1.00 0.00 N ATOM 322 CA LYS A 24 1.142 3.286 3.027 1.00 0.00 C ATOM 323 C LYS A 24 1.750 1.985 2.502 1.00 0.00 C ATOM 324 O LYS A 24 2.081 1.092 3.280 1.00 0.00 O ATOM 325 CB LYS A 24 2.154 4.205 3.715 1.00 0.00 C ATOM 326 CG LYS A 24 1.468 5.097 4.751 1.00 0.00 C ATOM 327 CD LYS A 24 2.476 6.034 5.421 1.00 0.00 C ATOM 328 CE LYS A 24 2.058 7.497 5.254 1.00 0.00 C ATOM 329 NZ LYS A 24 2.633 8.326 6.337 1.00 0.00 N ATOM 0 H LYS A 24 0.309 2.442 4.755 1.00 0.00 H new ATOM 0 HA LYS A 24 0.780 3.840 2.161 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.925 3.605 4.199 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.653 4.824 2.970 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.685 5.683 4.270 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.984 4.478 5.506 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.554 5.793 6.481 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.464 5.882 4.986 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.393 7.869 4.286 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.971 7.575 5.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.340 9.316 6.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.293 7.980 7.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.671 8.265 6.307 1.00 0.00 H new ATOM 343 N CYS A 25 1.879 1.918 1.185 1.00 0.00 N ATOM 344 CA CYS A 25 2.443 0.740 0.547 1.00 0.00 C ATOM 345 C CYS A 25 3.743 0.380 1.267 1.00 0.00 C ATOM 346 O CYS A 25 4.455 1.231 1.797 1.00 0.00 O ATOM 347 CB CYS A 25 2.661 0.960 -0.952 1.00 0.00 C ATOM 348 SG CYS A 25 1.246 0.486 -2.011 1.00 0.00 S ATOM 0 H CYS A 25 1.603 2.660 0.542 1.00 0.00 H new ATOM 0 HA CYS A 25 1.743 -0.092 0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.887 2.013 -1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.537 0.392 -1.265 1.00 0.00 H new ATOM 353 N GLY A 26 4.042 -0.922 1.273 1.00 0.00 N ATOM 354 CA GLY A 26 5.241 -1.424 1.914 1.00 0.00 C ATOM 355 C GLY A 26 5.251 -2.946 1.894 1.00 0.00 C ATOM 356 O GLY A 26 4.395 -3.583 2.505 1.00 0.00 O ATOM 357 OXT GLY A 26 6.103 -3.564 1.278 1.00 0.00 O ATOM 0 H GLY A 26 3.464 -1.641 0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.123 -1.041 1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.289 -1.066 2.943 1.00 0.00 H new TER 361 GLY A 26