USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 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 80:sc= 0.027 USER MOD Set 1.2: A 18 CYS SG : rot -28:sc= -0.649 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.248 K(o=-2.1,f=-7.1!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.27 K(o=-2.1,f=-7.2!) USER MOD Single : A 11 ASN : amide:sc= -0.856 K(o=-0.86,f=-4.2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -50:sc= 1.14 USER MOD Single : A 24 GLN : amide:sc= -0.176 K(o=-0.18,f=-2!) USER MOD Single : A 26 ASN : amide:sc= 0.338 X(o=0.34,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 -46:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.619 10.136 -3.827 1.00 0.00 N ATOM 99 CA ASN A 11 11.943 9.275 -4.959 1.00 0.00 C ATOM 100 C ASN A 11 10.824 9.294 -5.995 1.00 0.00 C ATOM 101 O ASN A 11 9.684 9.661 -5.708 1.00 0.00 O ATOM 102 CB ASN A 11 12.188 7.842 -4.482 1.00 0.00 C ATOM 103 CG ASN A 11 13.665 7.517 -4.364 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.440 7.755 -5.290 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.060 6.968 -3.221 1.00 0.00 N ATOM 0 HA ASN A 11 12.851 9.656 -5.425 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.708 7.697 -3.514 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.720 7.145 -5.177 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.041 6.726 -3.084 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.382 6.789 -2.480 1.00 0.00 H new ATOM 112 N PRO A 12 11.154 8.888 -7.230 1.00 0.00 N ATOM 113 CA PRO A 12 10.190 8.848 -8.334 1.00 0.00 C ATOM 114 C PRO A 12 9.142 7.756 -8.149 1.00 0.00 C ATOM 115 O PRO A 12 7.964 7.956 -8.443 1.00 0.00 O ATOM 116 CB PRO A 12 11.063 8.550 -9.556 1.00 0.00 C ATOM 117 CG PRO A 12 12.256 7.847 -9.007 1.00 0.00 C ATOM 118 CD PRO A 12 12.493 8.436 -7.644 1.00 0.00 C ATOM 0 HA PRO A 12 9.623 9.775 -8.414 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.534 7.928 -10.278 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.347 9.467 -10.073 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.081 6.773 -8.943 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.124 7.991 -9.650 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.900 7.698 -6.953 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.202 9.263 -7.681 1.00 0.00 H new ATOM 126 N PHE A 13 9.579 6.600 -7.660 1.00 0.00 N ATOM 127 CA PHE A 13 8.678 5.475 -7.436 1.00 0.00 C ATOM 128 C PHE A 13 7.716 5.768 -6.288 1.00 0.00 C ATOM 129 O PHE A 13 8.073 5.642 -5.116 1.00 0.00 O ATOM 130 CB PHE A 13 9.477 4.206 -7.135 1.00 0.00 C ATOM 131 CG PHE A 13 10.501 3.879 -8.184 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.165 3.104 -9.282 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.800 4.348 -8.073 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.105 2.802 -10.250 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.744 4.050 -9.037 1.00 0.00 C ATOM 136 CZ PHE A 13 12.396 3.275 -10.126 1.00 0.00 C ATOM 0 H PHE A 13 10.551 6.418 -7.411 1.00 0.00 H new ATOM 0 HA PHE A 13 8.096 5.322 -8.345 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.978 4.321 -6.174 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.788 3.367 -7.037 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.156 2.731 -9.383 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.078 4.954 -7.223 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.830 2.197 -11.101 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.753 4.423 -8.939 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.133 3.039 -10.880 1.00 0.00 H new ATOM 146 N LYS A 14 6.495 6.161 -6.633 1.00 0.00 N ATOM 147 CA LYS A 14 5.480 6.473 -5.633 1.00 0.00 C ATOM 148 C LYS A 14 4.231 5.622 -5.843 1.00 0.00 C ATOM 149 O LYS A 14 3.719 5.517 -6.957 1.00 0.00 O ATOM 150 CB LYS A 14 5.115 7.958 -5.693 1.00 0.00 C ATOM 151 CG LYS A 14 4.964 8.602 -4.326 1.00 0.00 C ATOM 152 CD LYS A 14 3.505 8.862 -3.990 1.00 0.00 C ATOM 153 CE LYS A 14 3.197 10.351 -3.958 1.00 0.00 C ATOM 154 NZ LYS A 14 2.734 10.850 -5.283 1.00 0.00 N ATOM 0 H LYS A 14 6.184 6.271 -7.598 1.00 0.00 H new ATOM 0 HA LYS A 14 5.892 6.246 -4.650 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.884 8.490 -6.253 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.182 8.072 -6.244 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.403 7.954 -3.567 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.517 9.541 -4.302 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.868 8.373 -4.727 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.269 8.420 -3.022 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.431 10.547 -3.208 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.088 10.900 -3.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.534 11.869 -5.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.475 10.686 -5.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.869 10.344 -5.561 1.00 0.00 H new ATOM 168 N CYS A 15 3.745 5.018 -4.764 1.00 0.00 N ATOM 169 CA CYS A 15 2.555 4.177 -4.828 1.00 0.00 C ATOM 170 C CYS A 15 1.327 5.001 -5.206 1.00 0.00 C ATOM 171 O CYS A 15 1.221 6.174 -4.850 1.00 0.00 O ATOM 172 CB CYS A 15 2.323 3.482 -3.486 1.00 0.00 C ATOM 173 SG CYS A 15 0.940 2.297 -3.491 1.00 0.00 S ATOM 0 H CYS A 15 4.157 5.095 -3.834 1.00 0.00 H new ATOM 0 HA CYS A 15 2.715 3.422 -5.597 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.235 2.959 -3.198 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.136 4.239 -2.725 1.00 0.00 H new ATOM 0 HG CYS A 15 1.330 1.177 -4.025 1.00 0.00 H new ATOM 178 N SER A 16 0.403 4.377 -5.929 1.00 0.00 N ATOM 179 CA SER A 16 -0.816 5.052 -6.358 1.00 0.00 C ATOM 180 C SER A 16 -1.903 4.940 -5.293 1.00 0.00 C ATOM 181 O SER A 16 -2.673 5.876 -5.074 1.00 0.00 O ATOM 182 CB SER A 16 -1.316 4.459 -7.677 1.00 0.00 C ATOM 183 OG SER A 16 -1.817 5.470 -8.533 1.00 0.00 O ATOM 0 H SER A 16 0.475 3.405 -6.230 1.00 0.00 H new ATOM 0 HA SER A 16 -0.584 6.107 -6.507 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.503 3.929 -8.172 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.098 3.727 -7.477 1.00 0.00 H new ATOM 0 HG SER A 16 -2.129 5.066 -9.370 1.00 0.00 H new ATOM 189 N LYS A 17 -1.960 3.788 -4.633 1.00 0.00 N ATOM 190 CA LYS A 17 -2.950 3.552 -3.590 1.00 0.00 C ATOM 191 C LYS A 17 -2.759 4.522 -2.428 1.00 0.00 C ATOM 192 O LYS A 17 -3.694 5.213 -2.023 1.00 0.00 O ATOM 193 CB LYS A 17 -2.855 2.110 -3.085 1.00 0.00 C ATOM 194 CG LYS A 17 -3.139 1.071 -4.156 1.00 0.00 C ATOM 195 CD LYS A 17 -4.540 0.498 -4.020 1.00 0.00 C ATOM 196 CE LYS A 17 -4.794 -0.601 -5.040 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.145 -1.206 -4.878 1.00 0.00 N ATOM 0 H LYS A 17 -1.331 3.003 -4.803 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.939 3.717 -4.019 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.857 1.940 -2.681 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.558 1.974 -2.263 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.024 1.522 -5.142 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.407 0.266 -4.086 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.676 0.101 -3.014 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.274 1.293 -4.150 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.697 -0.192 -6.046 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.034 -1.376 -4.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.280 -1.951 -5.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.229 -1.618 -3.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.871 -0.472 -5.002 1.00 0.00 H new ATOM 211 N CYS A 18 -1.542 4.569 -1.897 1.00 0.00 N ATOM 212 CA CYS A 18 -1.227 5.454 -0.782 1.00 0.00 C ATOM 213 C CYS A 18 -0.066 6.380 -1.134 1.00 0.00 C ATOM 214 O CYS A 18 0.393 6.410 -2.276 1.00 0.00 O ATOM 215 CB CYS A 18 -0.883 4.637 0.464 1.00 0.00 C ATOM 216 SG CYS A 18 0.544 3.525 0.253 1.00 0.00 S ATOM 0 H CYS A 18 -0.757 4.004 -2.221 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.106 6.065 -0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.679 5.320 1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.753 4.045 0.749 1.00 0.00 H new ATOM 0 HG CYS A 18 0.637 3.170 -0.994 1.00 0.00 H new ATOM 221 N ASP A 19 0.404 7.133 -0.145 1.00 0.00 N ATOM 222 CA ASP A 19 1.512 8.058 -0.349 1.00 0.00 C ATOM 223 C ASP A 19 2.839 7.411 0.035 1.00 0.00 C ATOM 224 O ASP A 19 3.612 7.972 0.811 1.00 0.00 O ATOM 225 CB ASP A 19 1.296 9.333 0.468 1.00 0.00 C ATOM 226 CG ASP A 19 0.394 10.327 -0.237 1.00 0.00 C ATOM 227 OD1 ASP A 19 -0.330 9.915 -1.168 1.00 0.00 O ATOM 228 OD2 ASP A 19 0.412 11.516 0.143 1.00 0.00 O ATOM 0 H ASP A 19 0.035 7.121 0.806 1.00 0.00 H new ATOM 0 HA ASP A 19 1.548 8.315 -1.408 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.861 9.073 1.433 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.260 9.800 0.668 1.00 0.00 H new ATOM 233 N ARG A 20 3.094 6.227 -0.511 1.00 0.00 N ATOM 234 CA ARG A 20 4.325 5.502 -0.224 1.00 0.00 C ATOM 235 C ARG A 20 5.353 5.716 -1.331 1.00 0.00 C ATOM 236 O ARG A 20 4.998 5.958 -2.484 1.00 0.00 O ATOM 237 CB ARG A 20 4.037 4.008 -0.062 1.00 0.00 C ATOM 238 CG ARG A 20 3.753 3.594 1.372 1.00 0.00 C ATOM 239 CD ARG A 20 5.008 3.084 2.064 1.00 0.00 C ATOM 240 NE ARG A 20 4.924 3.215 3.516 1.00 0.00 N ATOM 241 CZ ARG A 20 4.284 2.352 4.296 1.00 0.00 C ATOM 242 NH1 ARG A 20 3.676 1.299 3.767 1.00 0.00 N ATOM 243 NH2 ARG A 20 4.253 2.540 5.610 1.00 0.00 N ATOM 0 H ARG A 20 2.464 5.749 -1.155 1.00 0.00 H new ATOM 0 HA ARG A 20 4.735 5.889 0.709 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.182 3.742 -0.684 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.890 3.440 -0.433 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.351 4.444 1.924 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.989 2.817 1.383 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.166 2.038 1.803 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.873 3.638 1.700 1.00 0.00 H new ATOM 0 HE ARG A 20 5.382 4.013 3.955 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.699 1.150 2.758 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.185 0.638 4.369 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.721 3.348 6.021 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.761 1.877 6.209 1.00 0.00 H new ATOM 257 N VAL A 21 6.630 5.625 -0.971 1.00 0.00 N ATOM 258 CA VAL A 21 7.710 5.808 -1.934 1.00 0.00 C ATOM 259 C VAL A 21 8.765 4.717 -1.791 1.00 0.00 C ATOM 260 O VAL A 21 8.931 4.136 -0.718 1.00 0.00 O ATOM 261 CB VAL A 21 8.384 7.183 -1.766 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.195 7.535 -3.004 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.343 8.255 -1.478 1.00 0.00 C ATOM 0 H VAL A 21 6.941 5.426 -0.020 1.00 0.00 H new ATOM 0 HA VAL A 21 7.263 5.749 -2.926 1.00 0.00 H new ATOM 0 HB VAL A 21 9.065 7.133 -0.917 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.664 8.509 -2.867 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.966 6.780 -3.161 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.537 7.568 -3.873 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.837 9.220 -1.362 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.635 8.307 -2.305 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.810 8.008 -0.560 1.00 0.00 H new ATOM 273 N PHE A 22 9.475 4.442 -2.879 1.00 0.00 N ATOM 274 CA PHE A 22 10.515 3.419 -2.876 1.00 0.00 C ATOM 275 C PHE A 22 11.686 3.831 -3.763 1.00 0.00 C ATOM 276 O PHE A 22 11.573 4.749 -4.575 1.00 0.00 O ATOM 277 CB PHE A 22 9.945 2.082 -3.353 1.00 0.00 C ATOM 278 CG PHE A 22 8.738 1.634 -2.579 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.468 2.040 -2.956 1.00 0.00 C ATOM 280 CD2 PHE A 22 8.873 0.809 -1.475 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.355 1.630 -2.246 1.00 0.00 C ATOM 282 CE2 PHE A 22 7.764 0.395 -0.760 1.00 0.00 C ATOM 283 CZ PHE A 22 6.504 0.806 -1.147 1.00 0.00 C ATOM 0 H PHE A 22 9.350 4.913 -3.775 1.00 0.00 H new ATOM 0 HA PHE A 22 10.878 3.308 -1.854 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.681 2.164 -4.407 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.719 1.318 -3.277 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.346 2.684 -3.814 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.857 0.485 -1.169 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.370 1.953 -2.550 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.883 -0.248 0.099 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.636 0.484 -0.591 1.00 0.00 H new ATOM 293 N THR A 23 12.813 3.145 -3.601 1.00 0.00 N ATOM 294 CA THR A 23 14.007 3.439 -4.384 1.00 0.00 C ATOM 295 C THR A 23 14.169 2.449 -5.531 1.00 0.00 C ATOM 296 O THR A 23 15.267 2.272 -6.058 1.00 0.00 O ATOM 297 CB THR A 23 15.274 3.408 -3.510 1.00 0.00 C ATOM 298 OG1 THR A 23 16.415 3.789 -4.287 1.00 0.00 O ATOM 299 CG2 THR A 23 15.494 2.021 -2.924 1.00 0.00 C ATOM 0 H THR A 23 12.924 2.381 -2.934 1.00 0.00 H new ATOM 0 HA THR A 23 13.880 4.443 -4.790 1.00 0.00 H new ATOM 0 HB THR A 23 15.140 4.114 -2.691 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.434 3.268 -5.117 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.395 2.024 -2.310 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.637 1.746 -2.309 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.608 1.298 -3.732 1.00 0.00 H new ATOM 307 N GLN A 24 13.070 1.806 -5.912 1.00 0.00 N ATOM 308 CA GLN A 24 13.093 0.833 -6.998 1.00 0.00 C ATOM 309 C GLN A 24 11.678 0.400 -7.371 1.00 0.00 C ATOM 310 O GLN A 24 10.732 0.621 -6.615 1.00 0.00 O ATOM 311 CB GLN A 24 13.924 -0.388 -6.599 1.00 0.00 C ATOM 312 CG GLN A 24 15.322 -0.392 -7.195 1.00 0.00 C ATOM 313 CD GLN A 24 15.793 -1.784 -7.569 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.149 -2.779 -7.238 1.00 0.00 O ATOM 315 NE2 GLN A 24 16.922 -1.860 -8.265 1.00 0.00 N ATOM 0 H GLN A 24 12.153 1.941 -5.485 1.00 0.00 H new ATOM 0 HA GLN A 24 13.550 1.306 -7.867 1.00 0.00 H new ATOM 0 HB2 GLN A 24 14.001 -0.426 -5.512 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.401 -1.291 -6.913 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.337 0.243 -8.081 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.019 0.043 -6.479 1.00 0.00 H new ATOM 0 HE21 GLN A 24 17.423 -1.009 -8.518 1.00 0.00 H new ATOM 0 HE22 GLN A 24 17.287 -2.770 -8.547 1.00 0.00 H new ATOM 324 N ARG A 25 11.542 -0.217 -8.540 1.00 0.00 N ATOM 325 CA ARG A 25 10.243 -0.679 -9.013 1.00 0.00 C ATOM 326 C ARG A 25 9.936 -2.075 -8.480 1.00 0.00 C ATOM 327 O ARG A 25 8.774 -2.466 -8.370 1.00 0.00 O ATOM 328 CB ARG A 25 10.207 -0.685 -10.542 1.00 0.00 C ATOM 329 CG ARG A 25 8.801 -0.734 -11.118 1.00 0.00 C ATOM 330 CD ARG A 25 8.089 0.601 -10.963 1.00 0.00 C ATOM 331 NE ARG A 25 6.800 0.617 -11.651 1.00 0.00 N ATOM 332 CZ ARG A 25 6.670 0.761 -12.965 1.00 0.00 C ATOM 333 NH1 ARG A 25 7.745 0.899 -13.729 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.464 0.765 -13.517 1.00 0.00 N ATOM 0 H ARG A 25 12.315 -0.408 -9.177 1.00 0.00 H new ATOM 0 HA ARG A 25 9.483 0.008 -8.641 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.711 0.208 -10.912 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.770 -1.544 -10.907 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.848 -1.002 -12.173 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.228 -1.514 -10.616 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.937 0.810 -9.904 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.721 1.397 -11.358 1.00 0.00 H new ATOM 0 HE ARG A 25 5.954 0.512 -11.092 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.674 0.895 -13.308 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.643 1.009 -14.738 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.635 0.657 -12.932 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.365 0.876 -14.526 1.00 0.00 H new ATOM 348 N ASN A 26 10.985 -2.822 -8.152 1.00 0.00 N ATOM 349 CA ASN A 26 10.827 -4.175 -7.632 1.00 0.00 C ATOM 350 C ASN A 26 10.219 -4.153 -6.233 1.00 0.00 C ATOM 351 O ASN A 26 9.433 -5.029 -5.872 1.00 0.00 O ATOM 352 CB ASN A 26 12.178 -4.893 -7.601 1.00 0.00 C ATOM 353 CG ASN A 26 12.098 -6.246 -6.921 1.00 0.00 C ATOM 354 OD1 ASN A 26 11.607 -7.216 -7.499 1.00 0.00 O ATOM 355 ND2 ASN A 26 12.583 -6.317 -5.687 1.00 0.00 N ATOM 0 H ASN A 26 11.953 -2.513 -8.237 1.00 0.00 H new ATOM 0 HA ASN A 26 10.151 -4.715 -8.295 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.541 -5.023 -8.621 1.00 0.00 H new ATOM 0 HB3 ASN A 26 12.906 -4.270 -7.080 1.00 0.00 H new ATOM 0 HD21 ASN A 26 12.558 -7.201 -5.179 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.981 -5.487 -5.247 1.00 0.00 H new ATOM 362 N TYR A 27 10.587 -3.145 -5.450 1.00 0.00 N ATOM 363 CA TYR A 27 10.079 -3.009 -4.090 1.00 0.00 C ATOM 364 C TYR A 27 8.692 -2.374 -4.087 1.00 0.00 C ATOM 365 O TYR A 27 7.881 -2.629 -3.195 1.00 0.00 O ATOM 366 CB TYR A 27 11.039 -2.167 -3.247 1.00 0.00 C ATOM 367 CG TYR A 27 12.464 -2.670 -3.268 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.743 -4.029 -3.184 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.532 -1.787 -3.372 1.00 0.00 C ATOM 370 CE1 TYR A 27 14.044 -4.493 -3.202 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.836 -2.243 -3.393 1.00 0.00 C ATOM 372 CZ TYR A 27 15.087 -3.597 -3.307 1.00 0.00 C ATOM 373 OH TYR A 27 16.385 -4.054 -3.326 1.00 0.00 O ATOM 0 H TYR A 27 11.235 -2.410 -5.734 1.00 0.00 H new ATOM 0 HA TYR A 27 10.003 -4.006 -3.656 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.020 -1.139 -3.608 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.684 -2.149 -2.217 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.929 -4.734 -3.103 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.339 -0.726 -3.438 1.00 0.00 H new ATOM 0 HE1 TYR A 27 14.243 -5.552 -3.134 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.655 -1.543 -3.476 1.00 0.00 H new ATOM 0 HH TYR A 27 16.998 -3.294 -3.405 1.00 0.00 H new ATOM 383 N LEU A 28 8.425 -1.548 -5.092 1.00 0.00 N ATOM 384 CA LEU A 28 7.135 -0.876 -5.209 1.00 0.00 C ATOM 385 C LEU A 28 6.032 -1.870 -5.558 1.00 0.00 C ATOM 386 O LEU A 28 4.926 -1.799 -5.023 1.00 0.00 O ATOM 387 CB LEU A 28 7.203 0.222 -6.272 1.00 0.00 C ATOM 388 CG LEU A 28 5.873 0.874 -6.650 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.143 1.356 -5.406 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.100 2.026 -7.618 1.00 0.00 C ATOM 0 H LEU A 28 9.084 -1.327 -5.838 1.00 0.00 H new ATOM 0 HA LEU A 28 6.900 -0.425 -4.245 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.879 1.001 -5.918 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.647 -0.200 -7.174 1.00 0.00 H new ATOM 0 HG LEU A 28 5.251 0.128 -7.145 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.198 1.817 -5.694 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.947 0.509 -4.748 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.759 2.087 -4.883 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.142 2.478 -7.876 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.740 2.774 -7.150 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.580 1.652 -8.522 1.00 0.00 H new ATOM 402 N VAL A 29 6.343 -2.799 -6.457 1.00 0.00 N ATOM 403 CA VAL A 29 5.380 -3.811 -6.875 1.00 0.00 C ATOM 404 C VAL A 29 4.926 -4.659 -5.692 1.00 0.00 C ATOM 405 O VAL A 29 3.729 -4.845 -5.473 1.00 0.00 O ATOM 406 CB VAL A 29 5.970 -4.734 -7.958 1.00 0.00 C ATOM 407 CG1 VAL A 29 4.965 -5.806 -8.351 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.400 -3.923 -9.171 1.00 0.00 C ATOM 0 H VAL A 29 7.254 -2.872 -6.910 1.00 0.00 H new ATOM 0 HA VAL A 29 4.522 -3.280 -7.288 1.00 0.00 H new ATOM 0 HB VAL A 29 6.851 -5.229 -7.550 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.399 -6.449 -9.117 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.711 -6.405 -7.476 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.064 -5.334 -8.742 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.815 -4.590 -9.927 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.537 -3.400 -9.583 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.157 -3.197 -8.874 1.00 0.00 H new ATOM 418 N GLN A 30 5.889 -5.170 -4.933 1.00 0.00 N ATOM 419 CA GLN A 30 5.587 -6.000 -3.772 1.00 0.00 C ATOM 420 C GLN A 30 4.591 -5.304 -2.850 1.00 0.00 C ATOM 421 O GLN A 30 3.803 -5.956 -2.165 1.00 0.00 O ATOM 422 CB GLN A 30 6.870 -6.325 -3.004 1.00 0.00 C ATOM 423 CG GLN A 30 7.782 -7.300 -3.730 1.00 0.00 C ATOM 424 CD GLN A 30 7.943 -8.612 -2.987 1.00 0.00 C ATOM 425 OE1 GLN A 30 6.963 -9.297 -2.694 1.00 0.00 O ATOM 426 NE2 GLN A 30 9.185 -8.970 -2.679 1.00 0.00 N ATOM 0 H GLN A 30 6.885 -5.024 -5.100 1.00 0.00 H new ATOM 0 HA GLN A 30 5.139 -6.928 -4.127 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.416 -5.400 -2.817 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.606 -6.742 -2.032 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.380 -7.497 -4.724 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.762 -6.842 -3.867 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.968 -8.372 -2.941 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.355 -9.843 -2.180 1.00 0.00 H new ATOM 435 N HIS A 31 4.632 -3.975 -2.838 1.00 0.00 N ATOM 436 CA HIS A 31 3.733 -3.190 -2.000 1.00 0.00 C ATOM 437 C HIS A 31 2.428 -2.894 -2.733 1.00 0.00 C ATOM 438 O HIS A 31 1.379 -2.730 -2.110 1.00 0.00 O ATOM 439 CB HIS A 31 4.404 -1.882 -1.580 1.00 0.00 C ATOM 440 CG HIS A 31 3.474 -0.921 -0.905 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.384 -0.799 0.465 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.592 -0.033 -1.420 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.485 0.122 0.765 1.00 0.00 C ATOM 444 NE2 HIS A 31 1.990 0.602 -0.362 1.00 0.00 N ATOM 0 H HIS A 31 5.278 -3.420 -3.399 1.00 0.00 H new ATOM 0 HA HIS A 31 3.504 -3.774 -1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.231 -2.107 -0.907 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.831 -1.403 -2.461 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.927 -1.336 1.142 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.398 0.143 -2.468 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.203 0.430 1.761 1.00 0.00 H new ATOM 452 N GLU A 32 2.501 -2.826 -4.059 1.00 0.00 N ATOM 453 CA GLU A 32 1.325 -2.547 -4.875 1.00 0.00 C ATOM 454 C GLU A 32 0.390 -3.752 -4.910 1.00 0.00 C ATOM 455 O GLU A 32 -0.817 -3.609 -5.107 1.00 0.00 O ATOM 456 CB GLU A 32 1.743 -2.170 -6.298 1.00 0.00 C ATOM 457 CG GLU A 32 2.482 -0.846 -6.385 1.00 0.00 C ATOM 458 CD GLU A 32 1.867 0.101 -7.397 1.00 0.00 C ATOM 459 OE1 GLU A 32 0.898 0.803 -7.039 1.00 0.00 O ATOM 460 OE2 GLU A 32 2.353 0.139 -8.546 1.00 0.00 O ATOM 0 H GLU A 32 3.361 -2.960 -4.590 1.00 0.00 H new ATOM 0 HA GLU A 32 0.792 -1.708 -4.426 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.378 -2.958 -6.702 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.855 -2.123 -6.928 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.485 -0.371 -5.404 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.522 -1.032 -6.653 1.00 0.00 H new ATOM 467 N ARG A 33 0.956 -4.939 -4.717 1.00 0.00 N ATOM 468 CA ARG A 33 0.173 -6.170 -4.728 1.00 0.00 C ATOM 469 C ARG A 33 -0.539 -6.373 -3.395 1.00 0.00 C ATOM 470 O ARG A 33 -1.617 -6.966 -3.338 1.00 0.00 O ATOM 471 CB ARG A 33 1.075 -7.370 -5.025 1.00 0.00 C ATOM 472 CG ARG A 33 2.247 -7.502 -4.067 1.00 0.00 C ATOM 473 CD ARG A 33 3.055 -8.760 -4.345 1.00 0.00 C ATOM 474 NE ARG A 33 3.531 -8.811 -5.725 1.00 0.00 N ATOM 475 CZ ARG A 33 4.157 -9.859 -6.249 1.00 0.00 C ATOM 476 NH1 ARG A 33 4.381 -10.938 -5.511 1.00 0.00 N ATOM 477 NH2 ARG A 33 4.559 -9.830 -7.513 1.00 0.00 N ATOM 0 H ARG A 33 1.953 -5.075 -4.551 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.579 -6.086 -5.513 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.478 -8.281 -4.984 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.456 -7.284 -6.043 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.891 -6.627 -4.156 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.879 -7.524 -3.041 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.907 -8.801 -3.666 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.442 -9.637 -4.140 1.00 0.00 H new ATOM 0 HE ARG A 33 3.374 -7.997 -6.319 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.072 -10.964 -4.539 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.862 -11.742 -5.915 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.388 -9.002 -8.084 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.040 -10.635 -7.914 1.00 0.00 H new ATOM 491 N THR A 34 0.070 -5.877 -2.322 1.00 0.00 N ATOM 492 CA THR A 34 -0.505 -6.005 -0.989 1.00 0.00 C ATOM 493 C THR A 34 -1.832 -5.263 -0.889 1.00 0.00 C ATOM 494 O THR A 34 -2.683 -5.599 -0.064 1.00 0.00 O ATOM 495 CB THR A 34 0.454 -5.468 0.090 1.00 0.00 C ATOM 496 OG1 THR A 34 0.566 -4.045 -0.019 1.00 0.00 O ATOM 497 CG2 THR A 34 1.830 -6.102 -0.044 1.00 0.00 C ATOM 0 H THR A 34 0.962 -5.383 -2.351 1.00 0.00 H new ATOM 0 HA THR A 34 -0.673 -7.068 -0.818 1.00 0.00 H new ATOM 0 HB THR A 34 0.047 -5.726 1.068 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.694 -3.798 -0.959 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.489 -5.707 0.729 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.745 -7.183 0.069 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.243 -5.871 -1.026 1.00 0.00 H new ATOM 505 N HIS A 35 -2.004 -4.251 -1.734 1.00 0.00 N ATOM 506 CA HIS A 35 -3.230 -3.461 -1.741 1.00 0.00 C ATOM 507 C HIS A 35 -4.395 -4.270 -2.303 1.00 0.00 C ATOM 508 O HIS A 35 -4.731 -4.156 -3.481 1.00 0.00 O ATOM 509 CB HIS A 35 -3.036 -2.186 -2.562 1.00 0.00 C ATOM 510 CG HIS A 35 -2.339 -1.092 -1.814 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.965 -0.315 -0.862 1.00 0.00 N ATOM 512 CD2 HIS A 35 -1.063 -0.647 -1.882 1.00 0.00 C ATOM 513 CE1 HIS A 35 -2.103 0.561 -0.377 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.942 0.381 -0.979 1.00 0.00 N ATOM 0 H HIS A 35 -1.310 -3.959 -2.422 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.463 -3.189 -0.712 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.463 -2.424 -3.458 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.010 -1.825 -2.893 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.285 -1.029 -2.526 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.313 1.299 0.383 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.093 0.918 -0.802 1.00 0.00 H new