USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 Set 1.1: A 11 ASN : amide:sc= -0.0348 K(o=-0.0053,f=-1) USER MOD Set 1.2: A 26 LYS NZ :NH3+ 144:sc= 0.0295 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0323 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 158:sc= -0.0422 (180deg=-0.264) USER MOD Single : A 14 HIS : no HD1:sc= -0.654 X(o=-0.65,f=-0.16) USER MOD Single : A 17 SER OG : rot 20:sc= 1.14 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -15:sc= 0.329 USER MOD Single : A 24 LYS NZ :NH3+ 166:sc= -0.0056 (180deg=-0.124) USER MOD ----------------------------------------------------------------- ATOM 29 N CYS A 3 6.676 2.095 1.108 1.00 0.00 N ATOM 30 CA CYS A 3 7.140 3.339 1.710 1.00 0.00 C ATOM 31 C CYS A 3 8.665 3.395 1.738 1.00 0.00 C ATOM 32 O CYS A 3 9.338 2.533 1.175 1.00 0.00 O ATOM 33 CB CYS A 3 6.588 3.479 3.130 1.00 0.00 C ATOM 34 SG CYS A 3 5.031 2.577 3.415 1.00 0.00 S ATOM 0 HA CYS A 3 6.775 4.166 1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.337 3.121 3.836 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.427 4.536 3.343 1.00 0.00 H new ATOM 39 N ALA A 4 9.202 4.416 2.398 1.00 0.00 N ATOM 40 CA ALA A 4 10.646 4.584 2.501 1.00 0.00 C ATOM 41 C ALA A 4 11.202 3.823 3.700 1.00 0.00 C ATOM 42 O ALA A 4 10.971 4.199 4.849 1.00 0.00 O ATOM 43 CB ALA A 4 11.000 6.060 2.600 1.00 0.00 C ATOM 0 H ALA A 4 8.658 5.139 2.869 1.00 0.00 H new ATOM 0 HA ALA A 4 11.100 4.173 1.600 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.082 6.170 2.676 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.644 6.580 1.711 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.528 6.489 3.484 1.00 0.00 H new ATOM 49 N THR A 5 11.938 2.750 3.424 1.00 0.00 N ATOM 50 CA THR A 5 12.526 1.935 4.480 1.00 0.00 C ATOM 51 C THR A 5 13.849 2.523 4.956 1.00 0.00 C ATOM 52 O THR A 5 14.348 3.497 4.390 1.00 0.00 O ATOM 53 CB THR A 5 12.760 0.488 4.008 1.00 0.00 C ATOM 54 OG1 THR A 5 13.212 0.483 2.649 1.00 0.00 O ATOM 55 CG2 THR A 5 11.485 -0.333 4.126 1.00 0.00 C ATOM 0 H THR A 5 12.141 2.426 2.478 1.00 0.00 H new ATOM 0 HA THR A 5 11.816 1.929 5.307 1.00 0.00 H new ATOM 0 HB THR A 5 13.522 0.040 4.646 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.360 -0.441 2.357 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.675 -1.351 3.787 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.159 -0.352 5.166 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.705 0.115 3.510 1.00 0.00 H new ATOM 63 N LYS A 6 14.416 1.926 5.999 1.00 0.00 N ATOM 64 CA LYS A 6 15.684 2.389 6.550 1.00 0.00 C ATOM 65 C LYS A 6 16.709 2.613 5.443 1.00 0.00 C ATOM 66 O LYS A 6 16.829 1.806 4.523 1.00 0.00 O ATOM 67 CB LYS A 6 16.223 1.376 7.563 1.00 0.00 C ATOM 68 CG LYS A 6 16.920 0.188 6.922 1.00 0.00 C ATOM 69 CD LYS A 6 17.403 -0.805 7.966 1.00 0.00 C ATOM 70 CE LYS A 6 16.537 -2.056 7.987 1.00 0.00 C ATOM 71 NZ LYS A 6 17.277 -3.234 8.518 1.00 0.00 N ATOM 0 H LYS A 6 14.017 1.120 6.480 1.00 0.00 H new ATOM 0 HA LYS A 6 15.508 3.339 7.054 1.00 0.00 H new ATOM 0 HB2 LYS A 6 16.922 1.879 8.231 1.00 0.00 H new ATOM 0 HB3 LYS A 6 15.398 1.015 8.177 1.00 0.00 H new ATOM 0 HG2 LYS A 6 16.235 -0.309 6.235 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.767 0.537 6.331 1.00 0.00 H new ATOM 0 HD2 LYS A 6 18.437 -1.080 7.757 1.00 0.00 H new ATOM 0 HD3 LYS A 6 17.390 -0.336 8.950 1.00 0.00 H new ATOM 0 HE2 LYS A 6 15.654 -1.876 8.600 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.187 -2.272 6.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 16.653 -4.066 8.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 18.106 -3.422 7.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 17.590 -3.038 9.490 1.00 0.00 H new ATOM 85 N GLY A 7 17.448 3.714 5.541 1.00 0.00 N ATOM 86 CA GLY A 7 18.454 4.023 4.542 1.00 0.00 C ATOM 87 C GLY A 7 17.906 4.865 3.408 1.00 0.00 C ATOM 88 O GLY A 7 18.666 5.477 2.657 1.00 0.00 O ATOM 0 H GLY A 7 17.368 4.397 6.294 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.281 4.551 5.016 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.858 3.095 4.139 1.00 0.00 H new ATOM 92 N ILE A 8 16.584 4.896 3.282 1.00 0.00 N ATOM 93 CA ILE A 8 15.935 5.670 2.230 1.00 0.00 C ATOM 94 C ILE A 8 15.651 7.095 2.692 1.00 0.00 C ATOM 95 O ILE A 8 15.101 7.312 3.772 1.00 0.00 O ATOM 96 CB ILE A 8 14.615 5.014 1.782 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.836 3.533 1.471 1.00 0.00 C ATOM 98 CG2 ILE A 8 14.050 5.738 0.569 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.755 3.294 0.293 1.00 0.00 C ATOM 0 H ILE A 8 15.941 4.395 3.895 1.00 0.00 H new ATOM 0 HA ILE A 8 16.624 5.695 1.385 1.00 0.00 H new ATOM 0 HB ILE A 8 13.893 5.090 2.595 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.252 3.043 2.351 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.872 3.064 1.271 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.117 5.263 0.264 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.860 6.781 0.823 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.767 5.689 -0.250 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.866 2.222 0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.330 3.755 -0.599 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.731 3.733 0.498 1.00 0.00 H new ATOM 111 N LYS A 9 16.026 8.065 1.865 1.00 0.00 N ATOM 112 CA LYS A 9 15.810 9.471 2.185 1.00 0.00 C ATOM 113 C LYS A 9 14.356 9.723 2.571 1.00 0.00 C ATOM 114 O LYS A 9 13.438 9.163 1.972 1.00 0.00 O ATOM 115 CB LYS A 9 16.192 10.351 0.993 1.00 0.00 C ATOM 116 CG LYS A 9 17.635 10.182 0.551 1.00 0.00 C ATOM 117 CD LYS A 9 18.580 11.023 1.394 1.00 0.00 C ATOM 118 CE LYS A 9 19.631 11.710 0.536 1.00 0.00 C ATOM 119 NZ LYS A 9 19.033 12.746 -0.350 1.00 0.00 N ATOM 0 H LYS A 9 16.482 7.903 0.967 1.00 0.00 H new ATOM 0 HA LYS A 9 16.443 9.726 3.035 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.534 10.119 0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.020 11.395 1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 9 17.918 9.132 0.624 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.731 10.466 -0.497 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.010 11.773 1.943 1.00 0.00 H new ATOM 0 HD3 LYS A 9 19.070 10.390 2.134 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.380 12.171 1.179 1.00 0.00 H new ATOM 0 HE3 LYS A 9 20.147 10.966 -0.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 19.766 13.429 -0.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 18.640 12.292 -1.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 18.274 13.242 0.159 1.00 0.00 H new ATOM 133 N CYS A 10 14.154 10.570 3.575 1.00 0.00 N ATOM 134 CA CYS A 10 12.812 10.898 4.041 1.00 0.00 C ATOM 135 C CYS A 10 12.558 12.400 3.956 1.00 0.00 C ATOM 136 O CYS A 10 11.604 12.913 4.539 1.00 0.00 O ATOM 137 CB CYS A 10 12.617 10.418 5.481 1.00 0.00 C ATOM 138 SG CYS A 10 13.272 11.559 6.740 1.00 0.00 S ATOM 0 H CYS A 10 14.903 11.042 4.082 1.00 0.00 H new ATOM 0 HA CYS A 10 12.097 10.389 3.395 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.553 10.267 5.661 1.00 0.00 H new ATOM 0 HB3 CYS A 10 13.101 9.448 5.598 1.00 0.00 H new ATOM 143 N ASN A 11 13.419 13.099 3.224 1.00 0.00 N ATOM 144 CA ASN A 11 13.289 14.543 3.062 1.00 0.00 C ATOM 145 C ASN A 11 11.954 14.900 2.417 1.00 0.00 C ATOM 146 O ASN A 11 11.481 16.031 2.528 1.00 0.00 O ATOM 147 CB ASN A 11 14.440 15.088 2.214 1.00 0.00 C ATOM 148 CG ASN A 11 14.377 16.594 2.053 1.00 0.00 C ATOM 149 OD1 ASN A 11 13.889 17.304 2.933 1.00 0.00 O ATOM 150 ND2 ASN A 11 14.870 17.089 0.923 1.00 0.00 N ATOM 0 H ASN A 11 14.214 12.689 2.734 1.00 0.00 H new ATOM 0 HA ASN A 11 13.328 14.999 4.051 1.00 0.00 H new ATOM 0 HB2 ASN A 11 15.389 14.814 2.675 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.417 14.619 1.230 1.00 0.00 H new ATOM 0 HD21 ASN A 11 14.854 18.095 0.757 1.00 0.00 H new ATOM 0 HD22 ASN A 11 15.265 16.463 0.221 1.00 0.00 H new ATOM 157 N ASP A 12 11.350 13.927 1.743 1.00 0.00 N ATOM 158 CA ASP A 12 10.068 14.137 1.080 1.00 0.00 C ATOM 159 C ASP A 12 9.141 12.945 1.300 1.00 0.00 C ATOM 160 O ASP A 12 8.015 13.101 1.771 1.00 0.00 O ATOM 161 CB ASP A 12 10.275 14.369 -0.417 1.00 0.00 C ATOM 162 CG ASP A 12 9.124 15.124 -1.051 1.00 0.00 C ATOM 163 OD1 ASP A 12 7.966 14.895 -0.641 1.00 0.00 O ATOM 164 OD2 ASP A 12 9.380 15.946 -1.956 1.00 0.00 O ATOM 0 H ASP A 12 11.728 12.985 1.641 1.00 0.00 H new ATOM 0 HA ASP A 12 9.603 15.021 1.515 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.199 14.926 -0.571 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.395 13.408 -0.917 1.00 0.00 H new ATOM 169 N ILE A 13 9.623 11.756 0.954 1.00 0.00 N ATOM 170 CA ILE A 13 8.838 10.539 1.113 1.00 0.00 C ATOM 171 C ILE A 13 8.769 10.117 2.576 1.00 0.00 C ATOM 172 O ILE A 13 9.727 10.290 3.330 1.00 0.00 O ATOM 173 CB ILE A 13 9.422 9.380 0.283 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.458 8.191 0.279 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.779 8.967 0.832 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.437 7.435 -1.031 1.00 0.00 C ATOM 0 H ILE A 13 10.553 11.610 0.562 1.00 0.00 H new ATOM 0 HA ILE A 13 7.833 10.762 0.754 1.00 0.00 H new ATOM 0 HB ILE A 13 9.556 9.719 -0.744 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.735 7.506 1.080 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.452 8.548 0.499 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.179 8.147 0.235 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.463 9.815 0.788 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.669 8.643 1.867 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.732 6.606 -0.962 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.130 8.106 -1.833 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.433 7.047 -1.243 1.00 0.00 H new ATOM 188 N HIS A 14 7.628 9.560 2.973 1.00 0.00 N ATOM 189 CA HIS A 14 7.434 9.110 4.347 1.00 0.00 C ATOM 190 C HIS A 14 7.743 7.622 4.479 1.00 0.00 C ATOM 191 O HIS A 14 7.644 6.867 3.511 1.00 0.00 O ATOM 192 CB HIS A 14 6.001 9.388 4.799 1.00 0.00 C ATOM 193 CG HIS A 14 4.963 8.770 3.913 1.00 0.00 C ATOM 194 ND1 HIS A 14 4.073 9.513 3.166 1.00 0.00 N ATOM 195 CD2 HIS A 14 4.677 7.473 3.655 1.00 0.00 C ATOM 196 CE1 HIS A 14 3.283 8.698 2.489 1.00 0.00 C ATOM 197 NE2 HIS A 14 3.629 7.455 2.768 1.00 0.00 N ATOM 0 H HIS A 14 6.825 9.410 2.363 1.00 0.00 H new ATOM 0 HA HIS A 14 8.122 9.664 4.986 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.870 9.014 5.814 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.842 10.466 4.834 1.00 0.00 H new ATOM 0 HD2 HIS A 14 5.180 6.612 4.070 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.489 8.998 1.821 1.00 0.00 H new ATOM 0 HE2 HIS A 14 3.189 6.617 2.387 1.00 0.00 H new ATOM 205 N CYS A 15 8.118 7.205 5.684 1.00 0.00 N ATOM 206 CA CYS A 15 8.442 5.808 5.944 1.00 0.00 C ATOM 207 C CYS A 15 7.204 5.036 6.391 1.00 0.00 C ATOM 208 O CYS A 15 6.257 5.615 6.924 1.00 0.00 O ATOM 209 CB CYS A 15 9.533 5.706 7.013 1.00 0.00 C ATOM 210 SG CYS A 15 10.730 7.079 6.986 1.00 0.00 S ATOM 0 H CYS A 15 8.205 7.816 6.496 1.00 0.00 H new ATOM 0 HA CYS A 15 8.808 5.368 5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.062 5.668 7.995 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.070 4.767 6.880 1.00 0.00 H new ATOM 215 N CYS A 16 7.219 3.726 6.169 1.00 0.00 N ATOM 216 CA CYS A 16 6.098 2.873 6.547 1.00 0.00 C ATOM 217 C CYS A 16 5.897 2.878 8.060 1.00 0.00 C ATOM 218 O CYS A 16 6.834 3.122 8.820 1.00 0.00 O ATOM 219 CB CYS A 16 6.331 1.443 6.058 1.00 0.00 C ATOM 220 SG CYS A 16 5.591 1.084 4.432 1.00 0.00 S ATOM 0 H CYS A 16 7.995 3.232 5.729 1.00 0.00 H new ATOM 0 HA CYS A 16 5.198 3.269 6.077 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.404 1.258 6.006 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.923 0.748 6.792 1.00 0.00 H new ATOM 225 N SER A 17 4.668 2.608 8.489 1.00 0.00 N ATOM 226 CA SER A 17 4.343 2.584 9.910 1.00 0.00 C ATOM 227 C SER A 17 5.323 1.703 10.678 1.00 0.00 C ATOM 228 O SER A 17 5.321 0.481 10.533 1.00 0.00 O ATOM 229 CB SER A 17 2.914 2.080 10.120 1.00 0.00 C ATOM 230 OG SER A 17 2.807 0.703 9.800 1.00 0.00 O ATOM 0 H SER A 17 3.881 2.403 7.873 1.00 0.00 H new ATOM 0 HA SER A 17 4.422 3.602 10.292 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.617 2.240 11.157 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.227 2.655 9.499 1.00 0.00 H new ATOM 0 HG SER A 17 3.697 0.293 9.817 1.00 0.00 H new ATOM 236 N GLY A 18 6.161 2.333 11.495 1.00 0.00 N ATOM 237 CA GLY A 18 7.136 1.591 12.274 1.00 0.00 C ATOM 238 C GLY A 18 8.525 2.193 12.189 1.00 0.00 C ATOM 239 O GLY A 18 9.393 1.890 13.009 1.00 0.00 O ATOM 0 H GLY A 18 6.183 3.344 11.632 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.819 1.563 13.316 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.168 0.560 11.923 1.00 0.00 H new ATOM 243 N LEU A 19 8.738 3.047 11.194 1.00 0.00 N ATOM 244 CA LEU A 19 10.032 3.692 11.003 1.00 0.00 C ATOM 245 C LEU A 19 9.937 5.192 11.262 1.00 0.00 C ATOM 246 O LEU A 19 8.869 5.790 11.127 1.00 0.00 O ATOM 247 CB LEU A 19 10.546 3.440 9.585 1.00 0.00 C ATOM 248 CG LEU A 19 10.900 1.991 9.247 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.156 1.838 7.756 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.112 1.538 10.047 1.00 0.00 C ATOM 0 H LEU A 19 8.031 3.309 10.507 1.00 0.00 H new ATOM 0 HA LEU A 19 10.733 3.262 11.719 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.789 3.782 8.879 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.431 4.056 9.426 1.00 0.00 H new ATOM 0 HG LEU A 19 10.054 1.358 9.516 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.406 0.801 7.534 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.261 2.122 7.202 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.984 2.482 7.461 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.350 0.505 9.794 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.964 2.175 9.809 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.892 1.609 11.112 1.00 0.00 H new ATOM 262 N LYS A 20 11.060 5.796 11.633 1.00 0.00 N ATOM 263 CA LYS A 20 11.106 7.228 11.908 1.00 0.00 C ATOM 264 C LYS A 20 11.825 7.974 10.789 1.00 0.00 C ATOM 265 O LYS A 20 12.735 7.437 10.156 1.00 0.00 O ATOM 266 CB LYS A 20 11.807 7.490 13.243 1.00 0.00 C ATOM 267 CG LYS A 20 10.990 7.069 14.452 1.00 0.00 C ATOM 268 CD LYS A 20 9.814 8.004 14.683 1.00 0.00 C ATOM 269 CE LYS A 20 8.488 7.311 14.411 1.00 0.00 C ATOM 270 NZ LYS A 20 7.937 6.668 15.636 1.00 0.00 N ATOM 0 H LYS A 20 11.952 5.316 11.751 1.00 0.00 H new ATOM 0 HA LYS A 20 10.081 7.595 11.965 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.758 6.958 13.255 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.035 8.553 13.321 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.625 6.052 14.309 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.627 7.058 15.337 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.832 8.366 15.711 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.909 8.876 14.036 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.771 8.037 14.028 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.624 6.558 13.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.033 6.207 15.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.610 5.957 15.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.783 7.391 16.368 1.00 0.00 H new ATOM 284 N CYS A 21 11.412 9.214 10.550 1.00 0.00 N ATOM 285 CA CYS A 21 12.017 10.035 9.508 1.00 0.00 C ATOM 286 C CYS A 21 13.108 10.932 10.087 1.00 0.00 C ATOM 287 O CYS A 21 12.832 12.035 10.561 1.00 0.00 O ATOM 288 CB CYS A 21 10.951 10.889 8.819 1.00 0.00 C ATOM 289 SG CYS A 21 11.625 12.173 7.716 1.00 0.00 S ATOM 0 H CYS A 21 10.660 9.673 11.064 1.00 0.00 H new ATOM 0 HA CYS A 21 12.470 9.370 8.773 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.296 10.237 8.242 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.335 11.367 9.581 1.00 0.00 H new ATOM 294 N ASP A 22 14.345 10.452 10.045 1.00 0.00 N ATOM 295 CA ASP A 22 15.478 11.210 10.564 1.00 0.00 C ATOM 296 C ASP A 22 15.604 12.553 9.853 1.00 0.00 C ATOM 297 O ASP A 22 16.099 12.627 8.728 1.00 0.00 O ATOM 298 CB ASP A 22 16.771 10.410 10.403 1.00 0.00 C ATOM 299 CG ASP A 22 17.794 10.740 11.473 1.00 0.00 C ATOM 300 OD1 ASP A 22 18.834 11.343 11.134 1.00 0.00 O ATOM 301 OD2 ASP A 22 17.553 10.396 12.649 1.00 0.00 O ATOM 0 H ASP A 22 14.590 9.541 9.657 1.00 0.00 H new ATOM 0 HA ASP A 22 15.305 11.395 11.624 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.543 9.345 10.439 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.199 10.611 9.421 1.00 0.00 H new ATOM 306 N SER A 23 15.152 13.613 10.515 1.00 0.00 N ATOM 307 CA SER A 23 15.210 14.953 9.944 1.00 0.00 C ATOM 308 C SER A 23 16.637 15.491 9.964 1.00 0.00 C ATOM 309 O SER A 23 16.945 16.494 9.320 1.00 0.00 O ATOM 310 CB SER A 23 14.286 15.899 10.714 1.00 0.00 C ATOM 311 OG SER A 23 14.388 17.224 10.222 1.00 0.00 O ATOM 0 H SER A 23 14.741 13.570 11.448 1.00 0.00 H new ATOM 0 HA SER A 23 14.877 14.894 8.908 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.255 15.555 10.629 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.542 15.880 11.773 1.00 0.00 H new ATOM 0 HG SER A 23 15.193 17.307 9.669 1.00 0.00 H new ATOM 317 N LYS A 24 17.507 14.817 10.709 1.00 0.00 N ATOM 318 CA LYS A 24 18.903 15.224 10.814 1.00 0.00 C ATOM 319 C LYS A 24 19.725 14.649 9.666 1.00 0.00 C ATOM 320 O LYS A 24 20.554 15.342 9.076 1.00 0.00 O ATOM 321 CB LYS A 24 19.488 14.770 12.153 1.00 0.00 C ATOM 322 CG LYS A 24 19.052 15.626 13.330 1.00 0.00 C ATOM 323 CD LYS A 24 19.472 15.009 14.654 1.00 0.00 C ATOM 324 CE LYS A 24 20.946 15.252 14.940 1.00 0.00 C ATOM 325 NZ LYS A 24 21.212 16.670 15.310 1.00 0.00 N ATOM 0 H LYS A 24 17.269 13.985 11.250 1.00 0.00 H new ATOM 0 HA LYS A 24 18.944 16.312 10.757 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.193 13.737 12.337 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.576 14.784 12.088 1.00 0.00 H new ATOM 0 HG2 LYS A 24 19.486 16.622 13.238 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.969 15.747 13.311 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.870 15.429 15.460 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.276 13.937 14.635 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.272 14.598 15.749 1.00 0.00 H new ATOM 0 HE3 LYS A 24 21.535 14.989 14.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 22.163 16.748 15.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.153 17.267 14.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.506 16.986 16.005 1.00 0.00 H new ATOM 339 N ARG A 25 19.489 13.379 9.354 1.00 0.00 N ATOM 340 CA ARG A 25 20.208 12.711 8.275 1.00 0.00 C ATOM 341 C ARG A 25 19.351 12.636 7.015 1.00 0.00 C ATOM 342 O ARG A 25 19.765 12.070 6.003 1.00 0.00 O ATOM 343 CB ARG A 25 20.625 11.303 8.707 1.00 0.00 C ATOM 344 CG ARG A 25 21.561 11.285 9.904 1.00 0.00 C ATOM 345 CD ARG A 25 22.914 10.693 9.544 1.00 0.00 C ATOM 346 NE ARG A 25 23.722 10.413 10.728 1.00 0.00 N ATOM 347 CZ ARG A 25 25.011 10.097 10.681 1.00 0.00 C ATOM 348 NH1 ARG A 25 25.636 10.022 9.514 1.00 0.00 N ATOM 349 NH2 ARG A 25 25.678 9.856 11.802 1.00 0.00 N ATOM 0 H ARG A 25 18.806 12.792 9.833 1.00 0.00 H new ATOM 0 HA ARG A 25 21.101 13.294 8.051 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.732 10.726 8.946 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.111 10.804 7.869 1.00 0.00 H new ATOM 0 HG2 ARG A 25 21.695 12.300 10.278 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.112 10.705 10.710 1.00 0.00 H new ATOM 0 HD2 ARG A 25 22.768 9.772 8.979 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.451 11.384 8.894 1.00 0.00 H new ATOM 0 HE ARG A 25 23.271 10.463 11.642 1.00 0.00 H new ATOM 0 HH11 ARG A 25 25.127 10.207 8.650 1.00 0.00 H new ATOM 0 HH12 ARG A 25 26.626 9.779 9.480 1.00 0.00 H new ATOM 0 HH21 ARG A 25 25.201 9.913 12.702 1.00 0.00 H new ATOM 0 HH22 ARG A 25 26.668 9.613 11.764 1.00 0.00 H new ATOM 363 N LYS A 26 18.155 13.209 7.085 1.00 0.00 N ATOM 364 CA LYS A 26 17.239 13.209 5.950 1.00 0.00 C ATOM 365 C LYS A 26 17.039 11.796 5.412 1.00 0.00 C ATOM 366 O LYS A 26 17.053 11.574 4.201 1.00 0.00 O ATOM 367 CB LYS A 26 17.769 14.119 4.840 1.00 0.00 C ATOM 368 CG LYS A 26 17.927 15.568 5.265 1.00 0.00 C ATOM 369 CD LYS A 26 16.655 16.363 5.021 1.00 0.00 C ATOM 370 CE LYS A 26 16.612 17.621 5.874 1.00 0.00 C ATOM 371 NZ LYS A 26 15.906 18.736 5.184 1.00 0.00 N ATOM 0 H LYS A 26 17.797 13.680 7.916 1.00 0.00 H new ATOM 0 HA LYS A 26 16.276 13.588 6.293 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.734 13.741 4.502 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.091 14.071 3.988 1.00 0.00 H new ATOM 0 HG2 LYS A 26 18.187 15.612 6.323 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.752 16.022 4.715 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.591 16.634 3.967 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.788 15.741 5.244 1.00 0.00 H new ATOM 0 HE2 LYS A 26 16.111 17.403 6.817 1.00 0.00 H new ATOM 0 HE3 LYS A 26 17.629 17.930 6.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.369 19.291 5.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 16.602 19.350 4.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.253 18.347 4.474 1.00 0.00 H new ATOM 385 N VAL A 27 16.853 10.843 6.320 1.00 0.00 N ATOM 386 CA VAL A 27 16.648 9.451 5.936 1.00 0.00 C ATOM 387 C VAL A 27 15.781 8.722 6.957 1.00 0.00 C ATOM 388 O VAL A 27 15.589 9.196 8.077 1.00 0.00 O ATOM 389 CB VAL A 27 17.988 8.706 5.791 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.722 9.166 4.541 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.847 8.909 7.029 1.00 0.00 C ATOM 0 H VAL A 27 16.840 11.009 7.326 1.00 0.00 H new ATOM 0 HA VAL A 27 16.140 9.459 4.972 1.00 0.00 H new ATOM 0 HB VAL A 27 17.782 7.640 5.691 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.667 8.629 4.455 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.108 8.963 3.663 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.918 10.236 4.607 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.790 8.376 6.909 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.046 9.972 7.163 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.322 8.525 7.903 1.00 0.00 H new ATOM 401 N CYS A 28 15.259 7.565 6.562 1.00 0.00 N ATOM 402 CA CYS A 28 14.412 6.768 7.442 1.00 0.00 C ATOM 403 C CYS A 28 15.256 5.885 8.356 1.00 0.00 C ATOM 404 O CYS A 28 16.296 5.366 7.949 1.00 0.00 O ATOM 405 CB CYS A 28 13.457 5.902 6.617 1.00 0.00 C ATOM 406 SG CYS A 28 12.215 6.850 5.681 1.00 0.00 S ATOM 0 H CYS A 28 15.408 7.159 5.638 1.00 0.00 H new ATOM 0 HA CYS A 28 13.830 7.450 8.062 1.00 0.00 H new ATOM 0 HB2 CYS A 28 14.040 5.300 5.920 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.943 5.210 7.284 1.00 0.00 H new ATOM 411 N VAL A 29 14.801 5.719 9.594 1.00 0.00 N ATOM 412 CA VAL A 29 15.513 4.898 10.566 1.00 0.00 C ATOM 413 C VAL A 29 14.540 4.101 11.429 1.00 0.00 C ATOM 414 O VAL A 29 13.324 4.252 11.315 1.00 0.00 O ATOM 415 CB VAL A 29 16.406 5.758 11.480 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.618 6.268 10.715 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.611 6.913 12.068 1.00 0.00 C ATOM 0 H VAL A 29 13.943 6.142 9.947 1.00 0.00 H new ATOM 0 HA VAL A 29 16.141 4.210 10.000 1.00 0.00 H new ATOM 0 HB VAL A 29 16.760 5.136 12.302 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.237 6.874 11.377 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.199 5.422 10.348 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.287 6.874 9.872 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.258 7.510 12.711 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.225 7.537 11.262 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.779 6.521 12.653 1.00 0.00 H new