USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 207 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 15 CYS SG : rot 40:sc= 0.066 USER MOD Set 1.2: A 18 CYS SG : rot -29:sc= 0.11 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.0613 K(o=-0.57,f=-5.9!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.811 K(o=-0.57,f=-5.1) USER MOD Single : A 11 ASN : amide:sc= -0.762 K(o=-0.76,f=-3.5!) USER MOD Single : A 14 LYS NZ :NH3+ -153:sc= -0.039 (180deg=-0.348) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.35) USER MOD Single : A 23 THR OG1 : rot -50:sc= 1.13 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.149 X(o=-0.15,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -27:sc= 0.919 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.684 10.035 -3.875 1.00 0.00 N ATOM 99 CA ASN A 11 11.982 9.220 -5.047 1.00 0.00 C ATOM 100 C ASN A 11 10.824 9.249 -6.039 1.00 0.00 C ATOM 101 O ASN A 11 9.689 9.583 -5.697 1.00 0.00 O ATOM 102 CB ASN A 11 12.275 7.777 -4.630 1.00 0.00 C ATOM 103 CG ASN A 11 13.761 7.488 -4.552 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.378 7.078 -5.535 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.345 7.702 -3.378 1.00 0.00 N ATOM 0 HA ASN A 11 12.864 9.637 -5.533 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.818 7.582 -3.660 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.812 7.095 -5.343 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.343 7.526 -3.265 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.795 8.042 -2.589 1.00 0.00 H new ATOM 112 N PRO A 12 11.114 8.892 -7.299 1.00 0.00 N ATOM 113 CA PRO A 12 10.110 8.868 -8.366 1.00 0.00 C ATOM 114 C PRO A 12 9.092 7.748 -8.179 1.00 0.00 C ATOM 115 O PRO A 12 7.908 7.916 -8.474 1.00 0.00 O ATOM 116 CB PRO A 12 10.941 8.630 -9.630 1.00 0.00 C ATOM 117 CG PRO A 12 12.168 7.935 -9.150 1.00 0.00 C ATOM 118 CD PRO A 12 12.445 8.484 -7.778 1.00 0.00 C ATOM 0 HA PRO A 12 9.522 9.785 -8.393 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.398 8.021 -10.352 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.186 9.569 -10.126 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.017 6.856 -9.115 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.008 8.118 -9.820 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.893 7.733 -7.128 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.135 9.327 -7.814 1.00 0.00 H new ATOM 126 N PHE A 13 9.560 6.606 -7.688 1.00 0.00 N ATOM 127 CA PHE A 13 8.689 5.458 -7.462 1.00 0.00 C ATOM 128 C PHE A 13 7.720 5.727 -6.314 1.00 0.00 C ATOM 129 O PHE A 13 8.048 5.514 -5.147 1.00 0.00 O ATOM 130 CB PHE A 13 9.523 4.211 -7.159 1.00 0.00 C ATOM 131 CG PHE A 13 10.538 3.896 -8.220 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.209 3.081 -9.291 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.821 4.413 -8.146 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.141 2.789 -10.270 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.757 4.126 -9.121 1.00 0.00 C ATOM 136 CZ PHE A 13 12.417 3.312 -10.184 1.00 0.00 C ATOM 0 H PHE A 13 10.537 6.450 -7.439 1.00 0.00 H new ATOM 0 HA PHE A 13 8.110 5.288 -8.370 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.035 4.349 -6.207 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.856 3.357 -7.041 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.213 2.669 -9.362 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.093 5.048 -7.316 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.872 2.153 -11.100 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.753 4.538 -9.052 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.147 3.085 -10.947 1.00 0.00 H new ATOM 146 N LYS A 14 6.525 6.197 -6.655 1.00 0.00 N ATOM 147 CA LYS A 14 5.507 6.496 -5.656 1.00 0.00 C ATOM 148 C LYS A 14 4.262 5.642 -5.876 1.00 0.00 C ATOM 149 O LYS A 14 3.759 5.536 -6.995 1.00 0.00 O ATOM 150 CB LYS A 14 5.135 7.980 -5.704 1.00 0.00 C ATOM 151 CG LYS A 14 4.942 8.603 -4.332 1.00 0.00 C ATOM 152 CD LYS A 14 3.470 8.823 -4.022 1.00 0.00 C ATOM 153 CE LYS A 14 3.134 10.304 -3.941 1.00 0.00 C ATOM 154 NZ LYS A 14 3.861 10.978 -2.829 1.00 0.00 N ATOM 0 H LYS A 14 6.238 6.379 -7.617 1.00 0.00 H new ATOM 0 HA LYS A 14 5.918 6.263 -4.674 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.916 8.525 -6.235 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.217 8.097 -6.280 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.382 7.957 -3.573 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.471 9.555 -4.286 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.860 8.352 -4.793 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.220 8.340 -3.078 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.387 10.786 -4.885 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.060 10.426 -3.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.314 11.801 -2.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.983 10.312 -2.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.794 11.292 -3.164 1.00 0.00 H new ATOM 168 N CYS A 15 3.768 5.037 -4.801 1.00 0.00 N ATOM 169 CA CYS A 15 2.581 4.193 -4.876 1.00 0.00 C ATOM 170 C CYS A 15 1.359 5.009 -5.288 1.00 0.00 C ATOM 171 O CYS A 15 1.252 6.192 -4.965 1.00 0.00 O ATOM 172 CB CYS A 15 2.325 3.516 -3.528 1.00 0.00 C ATOM 173 SG CYS A 15 0.967 2.302 -3.551 1.00 0.00 S ATOM 0 H CYS A 15 4.171 5.115 -3.867 1.00 0.00 H new ATOM 0 HA CYS A 15 2.757 3.428 -5.632 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.239 3.017 -3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.101 4.282 -2.786 1.00 0.00 H new ATOM 0 HG CYS A 15 1.013 1.621 -4.657 1.00 0.00 H new ATOM 178 N SER A 16 0.440 4.368 -6.003 1.00 0.00 N ATOM 179 CA SER A 16 -0.773 5.034 -6.463 1.00 0.00 C ATOM 180 C SER A 16 -1.878 4.932 -5.416 1.00 0.00 C ATOM 181 O SER A 16 -2.663 5.863 -5.232 1.00 0.00 O ATOM 182 CB SER A 16 -1.246 4.423 -7.783 1.00 0.00 C ATOM 183 OG SER A 16 -1.729 5.423 -8.664 1.00 0.00 O ATOM 0 H SER A 16 0.512 3.388 -6.276 1.00 0.00 H new ATOM 0 HA SER A 16 -0.543 6.088 -6.621 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.423 3.886 -8.254 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.033 3.694 -7.589 1.00 0.00 H new ATOM 0 HG SER A 16 -2.024 5.007 -9.501 1.00 0.00 H new ATOM 189 N LYS A 17 -1.934 3.794 -4.733 1.00 0.00 N ATOM 190 CA LYS A 17 -2.942 3.568 -3.704 1.00 0.00 C ATOM 191 C LYS A 17 -2.755 4.533 -2.538 1.00 0.00 C ATOM 192 O LYS A 17 -3.679 5.253 -2.160 1.00 0.00 O ATOM 193 CB LYS A 17 -2.872 2.124 -3.201 1.00 0.00 C ATOM 194 CG LYS A 17 -2.995 1.089 -4.306 1.00 0.00 C ATOM 195 CD LYS A 17 -4.282 0.290 -4.180 1.00 0.00 C ATOM 196 CE LYS A 17 -4.345 -0.830 -5.207 1.00 0.00 C ATOM 197 NZ LYS A 17 -5.461 -1.776 -4.929 1.00 0.00 N ATOM 0 H LYS A 17 -1.293 3.013 -4.874 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.922 3.745 -4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.927 1.975 -2.679 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.667 1.963 -2.473 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.967 1.586 -5.276 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.141 0.413 -4.270 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.354 -0.130 -3.177 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.137 0.953 -4.310 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.470 -0.403 -6.202 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.400 -1.374 -5.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.211 -2.721 -5.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.629 -1.824 -3.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.324 -1.445 -5.406 1.00 0.00 H new ATOM 211 N CYS A 18 -1.553 4.543 -1.972 1.00 0.00 N ATOM 212 CA CYS A 18 -1.243 5.421 -0.849 1.00 0.00 C ATOM 213 C CYS A 18 -0.088 6.356 -1.193 1.00 0.00 C ATOM 214 O CYS A 18 0.369 6.402 -2.335 1.00 0.00 O ATOM 215 CB CYS A 18 -0.893 4.594 0.390 1.00 0.00 C ATOM 216 SG CYS A 18 0.551 3.505 0.174 1.00 0.00 S ATOM 0 H CYS A 18 -0.777 3.953 -2.272 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.125 6.025 -0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.703 5.270 1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.755 3.986 0.663 1.00 0.00 H new ATOM 0 HG CYS A 18 0.649 3.157 -1.075 1.00 0.00 H new ATOM 221 N ASP A 19 0.380 7.101 -0.197 1.00 0.00 N ATOM 222 CA ASP A 19 1.483 8.034 -0.392 1.00 0.00 C ATOM 223 C ASP A 19 2.803 7.417 0.058 1.00 0.00 C ATOM 224 O ASP A 19 3.466 7.934 0.958 1.00 0.00 O ATOM 225 CB ASP A 19 1.223 9.331 0.376 1.00 0.00 C ATOM 226 CG ASP A 19 0.400 10.323 -0.423 1.00 0.00 C ATOM 227 OD1 ASP A 19 -0.845 10.257 -0.348 1.00 0.00 O ATOM 228 OD2 ASP A 19 1.001 11.165 -1.122 1.00 0.00 O ATOM 0 H ASP A 19 0.012 7.076 0.754 1.00 0.00 H new ATOM 0 HA ASP A 19 1.553 8.259 -1.456 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.705 9.101 1.307 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.176 9.787 0.645 1.00 0.00 H new ATOM 233 N ARG A 20 3.178 6.309 -0.573 1.00 0.00 N ATOM 234 CA ARG A 20 4.418 5.621 -0.236 1.00 0.00 C ATOM 235 C ARG A 20 5.441 5.761 -1.359 1.00 0.00 C ATOM 236 O ARG A 20 5.080 5.923 -2.525 1.00 0.00 O ATOM 237 CB ARG A 20 4.146 4.140 0.038 1.00 0.00 C ATOM 238 CG ARG A 20 3.907 3.827 1.506 1.00 0.00 C ATOM 239 CD ARG A 20 4.990 2.917 2.065 1.00 0.00 C ATOM 240 NE ARG A 20 4.519 2.148 3.214 1.00 0.00 N ATOM 241 CZ ARG A 20 5.161 1.094 3.706 1.00 0.00 C ATOM 242 NH1 ARG A 20 6.293 0.685 3.152 1.00 0.00 N ATOM 243 NH2 ARG A 20 4.669 0.446 4.755 1.00 0.00 N ATOM 0 H ARG A 20 2.641 5.869 -1.320 1.00 0.00 H new ATOM 0 HA ARG A 20 4.826 6.082 0.663 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.276 3.826 -0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.992 3.552 -0.317 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.879 4.755 2.077 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.934 3.351 1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.328 2.234 1.285 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.852 3.517 2.359 1.00 0.00 H new ATOM 0 HE ARG A 20 3.650 2.436 3.663 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.674 1.180 2.345 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.783 -0.125 3.532 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.797 0.757 5.184 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.163 -0.363 5.132 1.00 0.00 H new ATOM 257 N VAL A 21 6.719 5.700 -1.000 1.00 0.00 N ATOM 258 CA VAL A 21 7.795 5.819 -1.977 1.00 0.00 C ATOM 259 C VAL A 21 8.832 4.717 -1.791 1.00 0.00 C ATOM 260 O VAL A 21 8.993 4.180 -0.695 1.00 0.00 O ATOM 261 CB VAL A 21 8.494 7.188 -1.878 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.305 7.466 -3.134 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.473 8.291 -1.637 1.00 0.00 C ATOM 0 H VAL A 21 7.035 5.569 -0.039 1.00 0.00 H new ATOM 0 HA VAL A 21 7.339 5.722 -2.962 1.00 0.00 H new ATOM 0 HB VAL A 21 9.179 7.166 -1.030 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.791 8.437 -3.045 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.062 6.691 -3.257 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.644 7.469 -4.001 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.984 9.251 -1.570 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.762 8.315 -2.463 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.941 8.097 -0.706 1.00 0.00 H new ATOM 273 N PHE A 22 9.533 4.384 -2.870 1.00 0.00 N ATOM 274 CA PHE A 22 10.555 3.345 -2.827 1.00 0.00 C ATOM 275 C PHE A 22 11.750 3.721 -3.698 1.00 0.00 C ATOM 276 O PHE A 22 11.646 4.571 -4.583 1.00 0.00 O ATOM 277 CB PHE A 22 9.973 2.008 -3.289 1.00 0.00 C ATOM 278 CG PHE A 22 8.739 1.599 -2.536 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.494 2.078 -2.908 1.00 0.00 C ATOM 280 CD2 PHE A 22 8.826 0.735 -1.457 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.357 1.703 -2.218 1.00 0.00 C ATOM 282 CE2 PHE A 22 7.692 0.356 -0.763 1.00 0.00 C ATOM 283 CZ PHE A 22 6.456 0.841 -1.143 1.00 0.00 C ATOM 0 H PHE A 22 9.412 4.819 -3.785 1.00 0.00 H new ATOM 0 HA PHE A 22 10.896 3.248 -1.796 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.736 2.071 -4.351 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.731 1.233 -3.177 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.411 2.753 -3.747 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.790 0.353 -1.155 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.392 2.083 -2.519 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.773 -0.319 0.076 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.569 0.547 -0.601 1.00 0.00 H new ATOM 293 N THR A 23 12.887 3.082 -3.440 1.00 0.00 N ATOM 294 CA THR A 23 14.103 3.349 -4.198 1.00 0.00 C ATOM 295 C THR A 23 14.261 2.363 -5.349 1.00 0.00 C ATOM 296 O THR A 23 15.366 2.147 -5.845 1.00 0.00 O ATOM 297 CB THR A 23 15.352 3.276 -3.299 1.00 0.00 C ATOM 298 OG1 THR A 23 16.518 3.632 -4.051 1.00 0.00 O ATOM 299 CG2 THR A 23 15.523 1.879 -2.722 1.00 0.00 C ATOM 0 H THR A 23 12.991 2.376 -2.712 1.00 0.00 H new ATOM 0 HA THR A 23 14.011 4.359 -4.599 1.00 0.00 H new ATOM 0 HB THR A 23 15.221 3.979 -2.476 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.542 3.113 -4.882 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.411 1.852 -2.091 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.647 1.621 -2.127 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.633 1.161 -3.534 1.00 0.00 H new ATOM 307 N GLN A 24 13.149 1.770 -5.771 1.00 0.00 N ATOM 308 CA GLN A 24 13.165 0.806 -6.865 1.00 0.00 C ATOM 309 C GLN A 24 11.747 0.452 -7.300 1.00 0.00 C ATOM 310 O GLN A 24 10.779 0.761 -6.605 1.00 0.00 O ATOM 311 CB GLN A 24 13.915 -0.460 -6.447 1.00 0.00 C ATOM 312 CG GLN A 24 15.341 -0.523 -6.970 1.00 0.00 C ATOM 313 CD GLN A 24 15.704 -1.893 -7.510 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.707 -2.114 -8.721 1.00 0.00 O ATOM 315 NE2 GLN A 24 16.013 -2.820 -6.612 1.00 0.00 N ATOM 0 H GLN A 24 12.226 1.940 -5.372 1.00 0.00 H new ATOM 0 HA GLN A 24 13.681 1.262 -7.710 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.933 -0.519 -5.359 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.367 -1.332 -6.804 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.468 0.219 -7.758 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.030 -0.258 -6.168 1.00 0.00 H new ATOM 0 HE21 GLN A 24 15.997 -2.592 -5.618 1.00 0.00 H new ATOM 0 HE22 GLN A 24 16.266 -3.760 -6.916 1.00 0.00 H new ATOM 324 N ARG A 25 11.632 -0.197 -8.454 1.00 0.00 N ATOM 325 CA ARG A 25 10.332 -0.592 -8.982 1.00 0.00 C ATOM 326 C ARG A 25 9.887 -1.927 -8.391 1.00 0.00 C ATOM 327 O ARG A 25 8.693 -2.189 -8.255 1.00 0.00 O ATOM 328 CB ARG A 25 10.385 -0.690 -10.508 1.00 0.00 C ATOM 329 CG ARG A 25 9.016 -0.674 -11.168 1.00 0.00 C ATOM 330 CD ARG A 25 8.402 0.716 -11.143 1.00 0.00 C ATOM 331 NE ARG A 25 7.123 0.762 -11.846 1.00 0.00 N ATOM 332 CZ ARG A 25 6.501 1.891 -12.167 1.00 0.00 C ATOM 333 NH1 ARG A 25 7.038 3.061 -11.850 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.339 1.852 -12.807 1.00 0.00 N ATOM 0 H ARG A 25 12.423 -0.460 -9.041 1.00 0.00 H new ATOM 0 HA ARG A 25 9.607 0.171 -8.699 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.976 0.140 -10.896 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.903 -1.608 -10.787 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.104 -1.015 -12.199 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.356 -1.374 -10.656 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.259 1.031 -10.109 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.092 1.425 -11.599 1.00 0.00 H new ATOM 0 HE ARG A 25 6.683 -0.121 -12.105 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.931 3.096 -11.358 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.558 3.926 -12.098 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.922 0.954 -13.053 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.863 2.720 -13.053 1.00 0.00 H new ATOM 348 N ASN A 26 10.857 -2.766 -8.041 1.00 0.00 N ATOM 349 CA ASN A 26 10.566 -4.073 -7.466 1.00 0.00 C ATOM 350 C ASN A 26 9.921 -3.931 -6.090 1.00 0.00 C ATOM 351 O ASN A 26 8.892 -4.545 -5.809 1.00 0.00 O ATOM 352 CB ASN A 26 11.847 -4.903 -7.357 1.00 0.00 C ATOM 353 CG ASN A 26 12.253 -5.515 -8.684 1.00 0.00 C ATOM 354 OD1 ASN A 26 12.211 -6.734 -8.857 1.00 0.00 O ATOM 355 ND2 ASN A 26 12.649 -4.671 -9.629 1.00 0.00 N ATOM 0 H ASN A 26 11.851 -2.563 -8.146 1.00 0.00 H new ATOM 0 HA ASN A 26 9.865 -4.584 -8.126 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.656 -4.272 -6.988 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.702 -5.696 -6.623 1.00 0.00 H new ATOM 0 HD21 ASN A 26 12.934 -5.025 -10.542 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.668 -3.668 -9.442 1.00 0.00 H new ATOM 362 N TYR A 27 10.533 -3.117 -5.238 1.00 0.00 N ATOM 363 CA TYR A 27 10.021 -2.895 -3.891 1.00 0.00 C ATOM 364 C TYR A 27 8.640 -2.247 -3.933 1.00 0.00 C ATOM 365 O TYR A 27 7.841 -2.399 -3.009 1.00 0.00 O ATOM 366 CB TYR A 27 10.985 -2.015 -3.094 1.00 0.00 C ATOM 367 CG TYR A 27 12.347 -2.640 -2.891 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.472 -3.953 -2.454 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.509 -1.917 -3.134 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.715 -4.528 -2.266 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.755 -2.484 -2.950 1.00 0.00 C ATOM 372 CZ TYR A 27 14.853 -3.789 -2.516 1.00 0.00 C ATOM 373 OH TYR A 27 16.092 -4.358 -2.330 1.00 0.00 O ATOM 0 H TYR A 27 11.385 -2.600 -5.456 1.00 0.00 H new ATOM 0 HA TYR A 27 9.934 -3.864 -3.399 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.105 -1.062 -3.610 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.545 -1.798 -2.121 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.583 -4.534 -2.258 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.436 -0.894 -3.473 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.795 -5.550 -1.925 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.648 -1.908 -3.145 1.00 0.00 H new ATOM 0 HH TYR A 27 16.788 -3.705 -2.551 1.00 0.00 H new ATOM 383 N LEU A 28 8.367 -1.523 -5.013 1.00 0.00 N ATOM 384 CA LEU A 28 7.083 -0.851 -5.179 1.00 0.00 C ATOM 385 C LEU A 28 5.998 -1.842 -5.586 1.00 0.00 C ATOM 386 O LEU A 28 4.867 -1.774 -5.103 1.00 0.00 O ATOM 387 CB LEU A 28 7.197 0.257 -6.228 1.00 0.00 C ATOM 388 CG LEU A 28 5.880 0.884 -6.687 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.063 1.348 -5.491 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.144 2.043 -7.638 1.00 0.00 C ATOM 0 H LEU A 28 9.018 -1.386 -5.787 1.00 0.00 H new ATOM 0 HA LEU A 28 6.805 -0.410 -4.222 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.832 1.047 -5.826 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.707 -0.148 -7.102 1.00 0.00 H new ATOM 0 HG LEU A 28 5.306 0.126 -7.220 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.130 1.791 -5.838 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.843 0.496 -4.848 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.630 2.090 -4.929 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.196 2.477 -7.955 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.739 2.802 -7.130 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.687 1.681 -8.511 1.00 0.00 H new ATOM 402 N VAL A 29 6.350 -2.765 -6.475 1.00 0.00 N ATOM 403 CA VAL A 29 5.407 -3.773 -6.944 1.00 0.00 C ATOM 404 C VAL A 29 4.908 -4.638 -5.792 1.00 0.00 C ATOM 405 O VAL A 29 3.702 -4.794 -5.598 1.00 0.00 O ATOM 406 CB VAL A 29 6.042 -4.681 -8.015 1.00 0.00 C ATOM 407 CG1 VAL A 29 5.057 -5.750 -8.461 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.518 -3.854 -9.200 1.00 0.00 C ATOM 0 H VAL A 29 7.281 -2.836 -6.885 1.00 0.00 H new ATOM 0 HA VAL A 29 4.565 -3.238 -7.384 1.00 0.00 H new ATOM 0 HB VAL A 29 6.908 -5.179 -7.578 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.523 -6.381 -9.217 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.770 -6.361 -7.605 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.170 -5.275 -8.881 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.964 -4.511 -9.947 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.671 -3.327 -9.640 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.261 -3.130 -8.864 1.00 0.00 H new ATOM 418 N GLN A 30 5.843 -5.197 -5.031 1.00 0.00 N ATOM 419 CA GLN A 30 5.497 -6.046 -3.897 1.00 0.00 C ATOM 420 C GLN A 30 4.511 -5.342 -2.971 1.00 0.00 C ATOM 421 O GLN A 30 3.687 -5.986 -2.319 1.00 0.00 O ATOM 422 CB GLN A 30 6.757 -6.433 -3.120 1.00 0.00 C ATOM 423 CG GLN A 30 7.706 -7.323 -3.906 1.00 0.00 C ATOM 424 CD GLN A 30 7.949 -8.658 -3.229 1.00 0.00 C ATOM 425 OE1 GLN A 30 7.078 -9.529 -3.218 1.00 0.00 O ATOM 426 NE2 GLN A 30 9.137 -8.827 -2.660 1.00 0.00 N ATOM 0 H GLN A 30 6.845 -5.078 -5.179 1.00 0.00 H new ATOM 0 HA GLN A 30 5.024 -6.949 -4.282 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.284 -5.526 -2.824 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.466 -6.946 -2.204 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.297 -7.494 -4.902 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.657 -6.807 -4.036 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.829 -8.079 -2.693 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.357 -9.705 -2.190 1.00 0.00 H new ATOM 435 N HIS A 31 4.599 -4.017 -2.916 1.00 0.00 N ATOM 436 CA HIS A 31 3.714 -3.226 -2.070 1.00 0.00 C ATOM 437 C HIS A 31 2.402 -2.922 -2.788 1.00 0.00 C ATOM 438 O HIS A 31 1.359 -2.768 -2.155 1.00 0.00 O ATOM 439 CB HIS A 31 4.397 -1.921 -1.659 1.00 0.00 C ATOM 440 CG HIS A 31 3.481 -0.954 -0.976 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.387 -0.847 0.396 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.615 -0.045 -1.483 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.502 0.085 0.703 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.019 0.587 -0.419 1.00 0.00 N ATOM 0 H HIS A 31 5.275 -3.469 -3.448 1.00 0.00 H new ATOM 0 HA HIS A 31 3.492 -3.809 -1.176 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.230 -2.150 -0.995 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.818 -1.446 -2.545 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.428 0.147 -2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.221 0.385 1.702 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.317 1.324 -0.485 1.00 0.00 H new ATOM 452 N GLU A 32 2.465 -2.838 -4.114 1.00 0.00 N ATOM 453 CA GLU A 32 1.282 -2.551 -4.917 1.00 0.00 C ATOM 454 C GLU A 32 0.336 -3.748 -4.938 1.00 0.00 C ATOM 455 O GLU A 32 -0.871 -3.595 -5.124 1.00 0.00 O ATOM 456 CB GLU A 32 1.686 -2.182 -6.346 1.00 0.00 C ATOM 457 CG GLU A 32 2.205 -0.760 -6.483 1.00 0.00 C ATOM 458 CD GLU A 32 1.782 -0.108 -7.785 1.00 0.00 C ATOM 459 OE1 GLU A 32 0.573 -0.140 -8.098 1.00 0.00 O ATOM 460 OE2 GLU A 32 2.658 0.434 -8.490 1.00 0.00 O ATOM 0 H GLU A 32 3.321 -2.964 -4.654 1.00 0.00 H new ATOM 0 HA GLU A 32 0.763 -1.707 -4.464 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.455 -2.875 -6.688 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.826 -2.311 -7.003 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.842 -0.162 -5.647 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.293 -0.767 -6.421 1.00 0.00 H new ATOM 467 N ARG A 33 0.893 -4.939 -4.746 1.00 0.00 N ATOM 468 CA ARG A 33 0.100 -6.162 -4.745 1.00 0.00 C ATOM 469 C ARG A 33 -0.522 -6.405 -3.373 1.00 0.00 C ATOM 470 O ARG A 33 -1.656 -6.874 -3.267 1.00 0.00 O ATOM 471 CB ARG A 33 0.967 -7.358 -5.143 1.00 0.00 C ATOM 472 CG ARG A 33 2.186 -7.548 -4.255 1.00 0.00 C ATOM 473 CD ARG A 33 2.989 -8.773 -4.666 1.00 0.00 C ATOM 474 NE ARG A 33 2.434 -10.004 -4.110 1.00 0.00 N ATOM 475 CZ ARG A 33 2.641 -10.405 -2.861 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.387 -9.677 -2.042 1.00 0.00 N ATOM 477 NH2 ARG A 33 2.101 -11.537 -2.429 1.00 0.00 N ATOM 0 H ARG A 33 1.891 -5.083 -4.589 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.702 -6.046 -5.473 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.360 -8.263 -5.111 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.296 -7.231 -6.175 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.819 -6.662 -4.309 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.869 -7.651 -3.217 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.010 -8.844 -5.753 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.021 -8.658 -4.334 1.00 0.00 H new ATOM 0 HE ARG A 33 1.856 -10.588 -4.714 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.804 -8.806 -2.371 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.544 -9.988 -1.083 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.526 -12.100 -3.056 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.260 -11.845 -1.470 1.00 0.00 H new ATOM 491 N THR A 34 0.228 -6.085 -2.323 1.00 0.00 N ATOM 492 CA THR A 34 -0.249 -6.269 -0.959 1.00 0.00 C ATOM 493 C THR A 34 -1.554 -5.517 -0.725 1.00 0.00 C ATOM 494 O THR A 34 -2.339 -5.873 0.154 1.00 0.00 O ATOM 495 CB THR A 34 0.795 -5.795 0.070 1.00 0.00 C ATOM 496 OG1 THR A 34 1.120 -4.419 -0.161 1.00 0.00 O ATOM 497 CG2 THR A 34 2.057 -6.640 -0.011 1.00 0.00 C ATOM 0 H THR A 34 1.169 -5.697 -2.392 1.00 0.00 H new ATOM 0 HA THR A 34 -0.421 -7.337 -0.827 1.00 0.00 H new ATOM 0 HB THR A 34 0.367 -5.905 1.066 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.976 -4.203 -1.106 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.779 -6.287 0.725 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.811 -7.682 0.194 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.486 -6.558 -1.009 1.00 0.00 H new ATOM 505 N HIS A 35 -1.780 -4.474 -1.518 1.00 0.00 N ATOM 506 CA HIS A 35 -2.992 -3.671 -1.398 1.00 0.00 C ATOM 507 C HIS A 35 -4.229 -4.504 -1.722 1.00 0.00 C ATOM 508 O HIS A 35 -4.626 -4.619 -2.882 1.00 0.00 O ATOM 509 CB HIS A 35 -2.921 -2.460 -2.328 1.00 0.00 C ATOM 510 CG HIS A 35 -2.244 -1.273 -1.714 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.839 -0.479 -0.756 1.00 0.00 N ATOM 512 CD2 HIS A 35 -1.015 -0.747 -1.926 1.00 0.00 C ATOM 513 CE1 HIS A 35 -2.006 0.484 -0.406 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.891 0.344 -1.101 1.00 0.00 N ATOM 0 H HIS A 35 -1.140 -4.165 -2.250 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.068 -3.324 -0.368 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.390 -2.741 -3.237 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.932 -2.179 -2.623 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.776 -0.614 -0.377 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.270 -1.116 -2.616 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.203 1.255 0.324 1.00 0.00 H new