USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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+ -108:sc= 0.063 (180deg=0.00471) 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 180:sc= -0.147! USER MOD Single : A 19 SER OG : rot 180:sc= 0 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 11.384 2.923 -4.316 1.00 0.00 N ATOM 2 CA CYS A 1 10.347 2.473 -3.345 1.00 0.00 C ATOM 3 C CYS A 1 9.150 3.416 -3.393 1.00 0.00 C ATOM 4 O CYS A 1 9.265 4.565 -3.772 1.00 0.00 O ATOM 5 CB CYS A 1 10.924 2.481 -1.933 1.00 0.00 C ATOM 6 SG CYS A 1 11.179 4.184 -1.381 1.00 0.00 S ATOM 0 H1 CYS A 1 11.412 2.267 -5.123 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.151 3.878 -4.655 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.313 2.938 -3.849 1.00 0.00 H new ATOM 0 HA CYS A 1 10.032 1.464 -3.610 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.247 1.966 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.869 1.938 -1.914 1.00 0.00 H new ATOM 13 N LYS A 2 8.000 2.940 -3.010 1.00 0.00 N ATOM 14 CA LYS A 2 6.803 3.811 -3.031 1.00 0.00 C ATOM 15 C LYS A 2 6.602 4.439 -1.652 1.00 0.00 C ATOM 16 O LYS A 2 7.109 3.958 -0.660 1.00 0.00 O ATOM 17 CB LYS A 2 5.579 2.977 -3.397 1.00 0.00 C ATOM 18 CG LYS A 2 5.520 2.796 -4.911 1.00 0.00 C ATOM 19 CD LYS A 2 6.823 2.172 -5.414 1.00 0.00 C ATOM 20 CE LYS A 2 6.748 2.001 -6.932 1.00 0.00 C ATOM 21 NZ LYS A 2 7.405 0.722 -7.323 1.00 0.00 N ATOM 0 H LYS A 2 7.841 1.987 -2.684 1.00 0.00 H new ATOM 0 HA LYS A 2 6.940 4.601 -3.769 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.628 2.005 -2.906 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.672 3.468 -3.043 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.676 2.160 -5.177 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.358 3.759 -5.395 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.669 2.806 -5.149 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.986 1.206 -4.935 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.708 2.002 -7.257 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.237 2.840 -7.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.353 0.607 -8.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.401 0.739 -7.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.919 -0.073 -6.861 1.00 0.00 H new ATOM 35 N GLY A 3 5.862 5.511 -1.583 1.00 0.00 N ATOM 36 CA GLY A 3 5.628 6.172 -0.267 1.00 0.00 C ATOM 37 C GLY A 3 4.160 6.015 0.131 1.00 0.00 C ATOM 38 O GLY A 3 3.333 5.599 -0.656 1.00 0.00 O ATOM 0 H GLY A 3 5.409 5.958 -2.380 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.271 5.729 0.493 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.888 7.229 -0.328 1.00 0.00 H new ATOM 42 N LYS A 4 3.829 6.351 1.347 1.00 0.00 N ATOM 43 CA LYS A 4 2.428 6.229 1.800 1.00 0.00 C ATOM 44 C LYS A 4 1.499 6.785 0.720 1.00 0.00 C ATOM 45 O LYS A 4 1.930 7.445 -0.204 1.00 0.00 O ATOM 46 CB LYS A 4 2.270 7.016 3.107 1.00 0.00 C ATOM 47 CG LYS A 4 1.913 8.476 2.814 1.00 0.00 C ATOM 48 CD LYS A 4 1.929 9.278 4.116 1.00 0.00 C ATOM 49 CE LYS A 4 3.243 10.055 4.221 1.00 0.00 C ATOM 50 NZ LYS A 4 2.969 11.431 4.721 1.00 0.00 N ATOM 0 H LYS A 4 4.480 6.707 2.047 1.00 0.00 H new ATOM 0 HA LYS A 4 2.169 5.185 1.975 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.492 6.561 3.720 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.196 6.970 3.680 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.624 8.900 2.105 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.928 8.534 2.351 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.084 9.966 4.142 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.821 8.608 4.969 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.928 9.542 4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.729 10.101 3.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.862 11.959 4.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.330 11.919 4.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.523 11.377 5.659 1.00 0.00 H new ATOM 64 N GLY A 5 0.232 6.523 0.830 1.00 0.00 N ATOM 65 CA GLY A 5 -0.717 7.039 -0.194 1.00 0.00 C ATOM 66 C GLY A 5 -0.317 6.502 -1.568 1.00 0.00 C ATOM 67 O GLY A 5 -0.755 6.997 -2.588 1.00 0.00 O ATOM 0 H GLY A 5 -0.189 5.976 1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.734 6.731 0.048 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.707 8.129 -0.200 1.00 0.00 H new ATOM 71 N ALA A 6 0.519 5.499 -1.606 1.00 0.00 N ATOM 72 CA ALA A 6 0.954 4.941 -2.921 1.00 0.00 C ATOM 73 C ALA A 6 -0.129 4.038 -3.524 1.00 0.00 C ATOM 74 O ALA A 6 0.124 3.320 -4.472 1.00 0.00 O ATOM 75 CB ALA A 6 2.240 4.138 -2.734 1.00 0.00 C ATOM 0 H ALA A 6 0.919 5.042 -0.786 1.00 0.00 H new ATOM 0 HA ALA A 6 1.129 5.772 -3.605 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.557 3.731 -3.694 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.021 4.788 -2.340 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.061 3.321 -2.035 1.00 0.00 H new ATOM 81 N LYS A 7 -1.332 4.093 -3.005 1.00 0.00 N ATOM 82 CA LYS A 7 -2.458 3.264 -3.552 1.00 0.00 C ATOM 83 C LYS A 7 -1.922 1.960 -4.141 1.00 0.00 C ATOM 84 O LYS A 7 -2.288 1.551 -5.225 1.00 0.00 O ATOM 85 CB LYS A 7 -3.148 4.050 -4.656 1.00 0.00 C ATOM 86 CG LYS A 7 -2.113 4.333 -5.735 1.00 0.00 C ATOM 87 CD LYS A 7 -2.735 5.175 -6.849 1.00 0.00 C ATOM 88 CE LYS A 7 -3.389 4.253 -7.881 1.00 0.00 C ATOM 89 NZ LYS A 7 -2.876 4.588 -9.240 1.00 0.00 N ATOM 0 H LYS A 7 -1.587 4.685 -2.214 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.155 3.032 -2.747 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.983 3.482 -5.066 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.558 4.981 -4.265 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.261 4.858 -5.304 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.736 3.395 -6.144 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.477 5.857 -6.433 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.970 5.788 -7.326 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.171 3.212 -7.644 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.473 4.366 -7.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.319 3.962 -9.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.106 5.577 -9.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.844 4.458 -9.263 1.00 0.00 H new ATOM 103 N CYS A 8 -1.053 1.320 -3.432 1.00 0.00 N ATOM 104 CA CYS A 8 -0.462 0.043 -3.922 1.00 0.00 C ATOM 105 C CYS A 8 -1.620 -0.916 -4.261 1.00 0.00 C ATOM 106 O CYS A 8 -2.775 -0.563 -4.131 1.00 0.00 O ATOM 107 CB CYS A 8 0.484 -0.518 -2.822 1.00 0.00 C ATOM 108 SG CYS A 8 0.060 -2.212 -2.319 1.00 0.00 S ATOM 0 H CYS A 8 -0.717 1.625 -2.519 1.00 0.00 H new ATOM 0 HA CYS A 8 0.134 0.182 -4.824 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.510 -0.500 -3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.446 0.135 -1.950 1.00 0.00 H new ATOM 113 N SER A 9 -1.333 -2.118 -4.689 1.00 0.00 N ATOM 114 CA SER A 9 -2.437 -3.064 -5.020 1.00 0.00 C ATOM 115 C SER A 9 -2.778 -3.894 -3.786 1.00 0.00 C ATOM 116 O SER A 9 -3.927 -4.060 -3.432 1.00 0.00 O ATOM 117 CB SER A 9 -2.003 -3.987 -6.159 1.00 0.00 C ATOM 118 OG SER A 9 -2.824 -3.746 -7.297 1.00 0.00 O ATOM 0 H SER A 9 -0.390 -2.482 -4.822 1.00 0.00 H new ATOM 0 HA SER A 9 -3.316 -2.501 -5.334 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.956 -3.811 -6.407 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.086 -5.029 -5.850 1.00 0.00 H new ATOM 0 HG SER A 9 -2.548 -4.335 -8.030 1.00 0.00 H new ATOM 124 N ARG A 10 -1.785 -4.398 -3.124 1.00 0.00 N ATOM 125 CA ARG A 10 -2.038 -5.207 -1.894 1.00 0.00 C ATOM 126 C ARG A 10 -0.707 -5.712 -1.323 1.00 0.00 C ATOM 127 O ARG A 10 -0.048 -5.027 -0.568 1.00 0.00 O ATOM 128 CB ARG A 10 -2.942 -6.397 -2.231 1.00 0.00 C ATOM 129 CG ARG A 10 -4.381 -6.079 -1.812 1.00 0.00 C ATOM 130 CD ARG A 10 -5.046 -7.344 -1.263 1.00 0.00 C ATOM 131 NE ARG A 10 -6.332 -6.982 -0.602 1.00 0.00 N ATOM 132 CZ ARG A 10 -7.218 -7.907 -0.337 1.00 0.00 C ATOM 133 NH1 ARG A 10 -6.978 -9.153 -0.644 1.00 0.00 N ATOM 134 NH2 ARG A 10 -8.347 -7.584 0.234 1.00 0.00 N ATOM 0 H ARG A 10 -0.803 -4.289 -3.376 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.533 -4.582 -1.151 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.901 -6.608 -3.300 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.591 -7.291 -1.716 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.385 -5.295 -1.054 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.944 -5.701 -2.665 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.227 -8.053 -2.071 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.384 -7.836 -0.550 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.522 -6.011 -0.356 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.098 -9.407 -1.092 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.671 -9.872 -0.436 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.538 -6.611 0.473 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.038 -8.305 0.441 1.00 0.00 H new ATOM 148 N LEU A 11 -0.309 -6.907 -1.672 1.00 0.00 N ATOM 149 CA LEU A 11 0.972 -7.449 -1.137 1.00 0.00 C ATOM 150 C LEU A 11 2.120 -7.086 -2.081 1.00 0.00 C ATOM 151 O LEU A 11 2.979 -7.896 -2.369 1.00 0.00 O ATOM 152 CB LEU A 11 0.866 -8.969 -1.023 1.00 0.00 C ATOM 153 CG LEU A 11 0.495 -9.354 0.412 1.00 0.00 C ATOM 154 CD1 LEU A 11 1.705 -9.158 1.325 1.00 0.00 C ATOM 155 CD2 LEU A 11 -0.657 -8.467 0.899 1.00 0.00 C ATOM 0 H LEU A 11 -0.815 -7.529 -2.303 1.00 0.00 H new ATOM 0 HA LEU A 11 1.167 -7.020 -0.154 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.113 -9.344 -1.717 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.813 -9.431 -1.300 1.00 0.00 H new ATOM 0 HG LEU A 11 0.187 -10.399 0.436 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.439 -9.433 2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.526 -9.788 0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.015 -8.113 1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.921 -8.741 1.920 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.348 -7.422 0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.522 -8.606 0.251 1.00 0.00 H new ATOM 167 N MET A 12 2.145 -5.873 -2.562 1.00 0.00 N ATOM 168 CA MET A 12 3.240 -5.460 -3.483 1.00 0.00 C ATOM 169 C MET A 12 4.519 -5.225 -2.678 1.00 0.00 C ATOM 170 O MET A 12 5.610 -5.220 -3.211 1.00 0.00 O ATOM 171 CB MET A 12 2.840 -4.175 -4.209 1.00 0.00 C ATOM 172 CG MET A 12 2.273 -4.524 -5.585 1.00 0.00 C ATOM 173 SD MET A 12 3.547 -5.351 -6.571 1.00 0.00 S ATOM 174 CE MET A 12 3.538 -4.200 -7.967 1.00 0.00 C ATOM 0 H MET A 12 1.454 -5.151 -2.357 1.00 0.00 H new ATOM 0 HA MET A 12 3.416 -6.246 -4.218 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.098 -3.631 -3.625 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.705 -3.520 -4.315 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.403 -5.172 -5.478 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.936 -3.619 -6.091 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.266 -4.525 -8.711 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.545 -4.180 -8.415 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.798 -3.201 -7.617 1.00 0.00 H new ATOM 184 N TYR A 13 4.394 -5.033 -1.393 1.00 0.00 N ATOM 185 CA TYR A 13 5.599 -4.805 -0.549 1.00 0.00 C ATOM 186 C TYR A 13 6.480 -3.731 -1.189 1.00 0.00 C ATOM 187 O TYR A 13 7.690 -3.844 -1.223 1.00 0.00 O ATOM 188 CB TYR A 13 6.391 -6.109 -0.431 1.00 0.00 C ATOM 189 CG TYR A 13 5.813 -6.949 0.680 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.514 -6.363 1.914 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.573 -8.313 0.476 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.978 -7.139 2.946 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.037 -9.091 1.509 1.00 0.00 C ATOM 194 CZ TYR A 13 4.739 -8.504 2.744 1.00 0.00 C ATOM 195 OH TYR A 13 4.210 -9.270 3.763 1.00 0.00 O ATOM 0 H TYR A 13 3.506 -5.024 -0.891 1.00 0.00 H new ATOM 0 HA TYR A 13 5.289 -4.474 0.442 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.353 -6.657 -1.373 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.440 -5.893 -0.230 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.697 -5.310 2.070 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.801 -8.765 -0.478 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.748 -6.686 3.899 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.854 -10.144 1.353 1.00 0.00 H new ATOM 0 HH TYR A 13 4.106 -10.195 3.457 1.00 0.00 H new ATOM 205 N ASP A 14 5.884 -2.688 -1.695 1.00 0.00 N ATOM 206 CA ASP A 14 6.687 -1.607 -2.332 1.00 0.00 C ATOM 207 C ASP A 14 6.794 -0.420 -1.374 1.00 0.00 C ATOM 208 O ASP A 14 7.671 0.413 -1.494 1.00 0.00 O ATOM 209 CB ASP A 14 6.002 -1.155 -3.621 1.00 0.00 C ATOM 210 CG ASP A 14 5.912 -2.331 -4.596 1.00 0.00 C ATOM 211 OD1 ASP A 14 6.510 -3.357 -4.314 1.00 0.00 O ATOM 212 OD2 ASP A 14 5.247 -2.185 -5.608 1.00 0.00 O ATOM 0 H ASP A 14 4.875 -2.537 -1.695 1.00 0.00 H new ATOM 0 HA ASP A 14 7.684 -1.983 -2.561 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.004 -0.776 -3.400 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.561 -0.336 -4.074 1.00 0.00 H new ATOM 217 N CYS A 15 5.903 -0.332 -0.424 1.00 0.00 N ATOM 218 CA CYS A 15 5.948 0.803 0.539 1.00 0.00 C ATOM 219 C CYS A 15 7.342 0.952 1.112 1.00 0.00 C ATOM 220 O CYS A 15 7.860 0.090 1.791 1.00 0.00 O ATOM 221 CB CYS A 15 4.965 0.568 1.676 1.00 0.00 C ATOM 222 SG CYS A 15 3.304 0.357 0.993 1.00 0.00 S ATOM 0 H CYS A 15 5.145 -0.998 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 15 5.676 1.714 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.253 -0.317 2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.982 1.410 2.368 1.00 0.00 H new ATOM 227 N CYS A 16 7.933 2.066 0.840 1.00 0.00 N ATOM 228 CA CYS A 16 9.289 2.349 1.351 1.00 0.00 C ATOM 229 C CYS A 16 9.341 2.047 2.851 1.00 0.00 C ATOM 230 O CYS A 16 10.379 1.725 3.395 1.00 0.00 O ATOM 231 CB CYS A 16 9.583 3.824 1.118 1.00 0.00 C ATOM 232 SG CYS A 16 11.309 4.005 0.623 1.00 0.00 S ATOM 0 H CYS A 16 7.526 2.810 0.273 1.00 0.00 H new ATOM 0 HA CYS A 16 10.026 1.730 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.925 4.222 0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.389 4.395 2.026 1.00 0.00 H new ATOM 237 N THR A 17 8.227 2.156 3.520 1.00 0.00 N ATOM 238 CA THR A 17 8.206 1.884 4.985 1.00 0.00 C ATOM 239 C THR A 17 7.690 0.460 5.241 1.00 0.00 C ATOM 240 O THR A 17 8.292 -0.506 4.816 1.00 0.00 O ATOM 241 CB THR A 17 7.299 2.911 5.672 1.00 0.00 C ATOM 242 OG1 THR A 17 7.005 2.472 6.991 1.00 0.00 O ATOM 243 CG2 THR A 17 6.000 3.060 4.880 1.00 0.00 C ATOM 0 H THR A 17 7.329 2.422 3.115 1.00 0.00 H new ATOM 0 HA THR A 17 9.214 1.966 5.391 1.00 0.00 H new ATOM 0 HB THR A 17 7.807 3.874 5.714 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.426 3.128 7.433 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.357 3.791 5.370 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.227 3.397 3.869 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.489 2.098 4.836 1.00 0.00 H new ATOM 251 N GLY A 18 6.593 0.313 5.938 1.00 0.00 N ATOM 252 CA GLY A 18 6.069 -1.055 6.219 1.00 0.00 C ATOM 253 C GLY A 18 5.496 -1.668 4.939 1.00 0.00 C ATOM 254 O GLY A 18 6.212 -1.946 3.998 1.00 0.00 O ATOM 0 H GLY A 18 6.040 1.079 6.323 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.867 -1.686 6.609 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.297 -1.007 6.987 1.00 0.00 H new ATOM 258 N SER A 19 4.212 -1.891 4.903 1.00 0.00 N ATOM 259 CA SER A 19 3.594 -2.496 3.691 1.00 0.00 C ATOM 260 C SER A 19 2.410 -1.641 3.233 1.00 0.00 C ATOM 261 O SER A 19 2.222 -0.530 3.687 1.00 0.00 O ATOM 262 CB SER A 19 3.108 -3.907 4.024 1.00 0.00 C ATOM 263 OG SER A 19 2.686 -3.948 5.383 1.00 0.00 O ATOM 0 H SER A 19 3.563 -1.680 5.661 1.00 0.00 H new ATOM 0 HA SER A 19 4.333 -2.542 2.891 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.285 -4.186 3.366 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.907 -4.629 3.857 1.00 0.00 H new ATOM 0 HG SER A 19 2.372 -4.850 5.601 1.00 0.00 H new ATOM 269 N CYS A 20 1.614 -2.150 2.333 1.00 0.00 N ATOM 270 CA CYS A 20 0.443 -1.370 1.840 1.00 0.00 C ATOM 271 C CYS A 20 -0.602 -1.242 2.946 1.00 0.00 C ATOM 272 O CYS A 20 -0.741 -2.107 3.787 1.00 0.00 O ATOM 273 CB CYS A 20 -0.201 -2.102 0.664 1.00 0.00 C ATOM 274 SG CYS A 20 1.046 -2.495 -0.583 1.00 0.00 S ATOM 0 H CYS A 20 1.724 -3.075 1.917 1.00 0.00 H new ATOM 0 HA CYS A 20 0.788 -0.382 1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.678 -3.018 1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.983 -1.483 0.225 1.00 0.00 H new ATOM 279 N ARG A 21 -1.357 -0.179 2.934 1.00 0.00 N ATOM 280 CA ARG A 21 -2.411 0.004 3.957 1.00 0.00 C ATOM 281 C ARG A 21 -3.720 0.316 3.241 1.00 0.00 C ATOM 282 O ARG A 21 -3.808 1.242 2.460 1.00 0.00 O ATOM 283 CB ARG A 21 -2.037 1.158 4.868 1.00 0.00 C ATOM 284 CG ARG A 21 -2.494 0.847 6.286 1.00 0.00 C ATOM 285 CD ARG A 21 -1.367 1.173 7.269 1.00 0.00 C ATOM 286 NE ARG A 21 -1.154 0.020 8.190 1.00 0.00 N ATOM 287 CZ ARG A 21 -0.054 -0.065 8.890 1.00 0.00 C ATOM 288 NH1 ARG A 21 0.870 0.852 8.775 1.00 0.00 N ATOM 289 NH2 ARG A 21 0.125 -1.069 9.704 1.00 0.00 N ATOM 0 H ARG A 21 -1.284 0.575 2.251 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.518 -0.899 4.558 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.959 1.318 4.848 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.502 2.079 4.517 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.383 1.430 6.529 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.770 -0.204 6.368 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.448 1.390 6.725 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.618 2.066 7.841 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.868 -0.704 8.274 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.733 1.637 8.138 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.728 0.783 9.323 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.594 -1.787 9.794 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.984 -1.136 10.251 1.00 0.00 H new ATOM 303 N SER A 22 -4.729 -0.462 3.486 1.00 0.00 N ATOM 304 CA SER A 22 -6.030 -0.226 2.799 1.00 0.00 C ATOM 305 C SER A 22 -5.764 0.033 1.312 1.00 0.00 C ATOM 306 O SER A 22 -6.525 0.696 0.638 1.00 0.00 O ATOM 307 CB SER A 22 -6.725 0.990 3.413 1.00 0.00 C ATOM 308 OG SER A 22 -8.132 0.798 3.373 1.00 0.00 O ATOM 0 H SER A 22 -4.714 -1.252 4.131 1.00 0.00 H new ATOM 0 HA SER A 22 -6.672 -1.099 2.916 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.395 1.130 4.442 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.454 1.893 2.865 1.00 0.00 H new ATOM 0 HG SER A 22 -8.580 1.575 3.767 1.00 0.00 H new ATOM 314 N GLY A 23 -4.676 -0.484 0.802 1.00 0.00 N ATOM 315 CA GLY A 23 -4.334 -0.270 -0.635 1.00 0.00 C ATOM 316 C GLY A 23 -3.296 0.835 -0.746 1.00 0.00 C ATOM 317 O GLY A 23 -2.415 0.787 -1.572 1.00 0.00 O ATOM 0 H GLY A 23 -4.006 -1.049 1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.948 -1.192 -1.070 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.228 -0.002 -1.197 1.00 0.00 H new ATOM 321 N LYS A 24 -3.392 1.836 0.081 1.00 0.00 N ATOM 322 CA LYS A 24 -2.407 2.942 0.010 1.00 0.00 C ATOM 323 C LYS A 24 -1.255 2.645 0.960 1.00 0.00 C ATOM 324 O LYS A 24 -1.442 2.129 2.045 1.00 0.00 O ATOM 325 CB LYS A 24 -3.077 4.254 0.412 1.00 0.00 C ATOM 326 CG LYS A 24 -4.142 4.616 -0.625 1.00 0.00 C ATOM 327 CD LYS A 24 -5.205 5.510 0.019 1.00 0.00 C ATOM 328 CE LYS A 24 -6.468 4.687 0.290 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.572 5.166 -0.591 1.00 0.00 N ATOM 0 H LYS A 24 -4.109 1.934 0.800 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.030 3.031 -1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.531 4.157 1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.334 5.049 0.480 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.682 5.131 -1.468 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.604 3.710 -1.018 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.826 5.931 0.950 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.438 6.348 -0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.273 3.631 0.105 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.758 4.779 1.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.430 4.607 -0.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.763 6.169 -0.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.294 5.056 -1.587 1.00 0.00 H new ATOM 343 N CYS A 25 -0.063 2.959 0.553 1.00 0.00 N ATOM 344 CA CYS A 25 1.116 2.690 1.418 1.00 0.00 C ATOM 345 C CYS A 25 0.931 3.383 2.767 1.00 0.00 C ATOM 346 O CYS A 25 -0.031 4.092 2.979 1.00 0.00 O ATOM 347 CB CYS A 25 2.380 3.222 0.741 1.00 0.00 C ATOM 348 SG CYS A 25 3.104 1.914 -0.278 1.00 0.00 S ATOM 0 H CYS A 25 0.149 3.393 -0.346 1.00 0.00 H new ATOM 0 HA CYS A 25 1.212 1.615 1.573 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.140 4.089 0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.097 3.554 1.492 1.00 0.00 H new