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 50:sc= 0.0651 USER MOD Set 1.2: A 18 CYS SG : rot -30:sc= 0.0277 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.168 K(o=-0.38,f=-5.9!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.64 K(o=-0.38,f=-4.8) USER MOD Single : A 11 ASN : amide:sc= -0.772 K(o=-0.77,f=-3.3!) 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 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.147 K(o=-0.15,f=-2.8!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.033) USER MOD Single : A 34 THR OG1 : rot -15:sc= 0.934 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.632 10.135 -3.748 1.00 0.00 N ATOM 99 CA ASN A 11 11.954 9.326 -4.918 1.00 0.00 C ATOM 100 C ASN A 11 10.812 9.355 -5.930 1.00 0.00 C ATOM 101 O ASN A 11 9.670 9.683 -5.606 1.00 0.00 O ATOM 102 CB ASN A 11 12.244 7.883 -4.501 1.00 0.00 C ATOM 103 CG ASN A 11 13.730 7.596 -4.408 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.350 7.153 -5.376 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.309 7.847 -3.240 1.00 0.00 N ATOM 0 HA ASN A 11 12.843 9.747 -5.387 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.777 7.686 -3.536 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.789 7.201 -5.220 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.307 7.673 -3.118 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.756 8.214 -2.465 1.00 0.00 H new ATOM 112 N PRO A 12 11.125 9.003 -7.186 1.00 0.00 N ATOM 113 CA PRO A 12 10.140 8.980 -8.270 1.00 0.00 C ATOM 114 C PRO A 12 9.123 7.856 -8.105 1.00 0.00 C ATOM 115 O PRO A 12 7.942 8.024 -8.410 1.00 0.00 O ATOM 116 CB PRO A 12 10.993 8.749 -9.520 1.00 0.00 C ATOM 117 CG PRO A 12 12.215 8.057 -9.022 1.00 0.00 C ATOM 118 CD PRO A 12 12.466 8.601 -7.643 1.00 0.00 C ATOM 0 HA PRO A 12 9.549 9.896 -8.303 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.464 8.140 -10.253 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.243 9.691 -10.009 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.068 6.977 -8.995 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.065 8.247 -9.677 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.905 7.849 -6.988 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.154 9.446 -7.663 1.00 0.00 H new ATOM 126 N PHE A 13 9.588 6.709 -7.621 1.00 0.00 N ATOM 127 CA PHE A 13 8.719 5.557 -7.415 1.00 0.00 C ATOM 128 C PHE A 13 7.738 5.812 -6.275 1.00 0.00 C ATOM 129 O PHE A 13 8.061 5.605 -5.105 1.00 0.00 O ATOM 130 CB PHE A 13 9.552 4.309 -7.117 1.00 0.00 C ATOM 131 CG PHE A 13 10.534 3.970 -8.202 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.141 3.229 -9.304 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.851 4.394 -8.120 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.043 2.915 -10.303 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.757 4.084 -9.116 1.00 0.00 C ATOM 136 CZ PHE A 13 12.352 3.344 -10.210 1.00 0.00 C ATOM 0 H PHE A 13 10.563 6.553 -7.364 1.00 0.00 H new ATOM 0 HA PHE A 13 8.150 5.395 -8.331 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.093 4.458 -6.182 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.882 3.462 -6.967 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.118 2.893 -9.384 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.173 4.974 -7.267 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.724 2.334 -11.156 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.781 4.420 -9.039 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.058 3.102 -10.991 1.00 0.00 H new ATOM 146 N LYS A 14 6.538 6.262 -6.624 1.00 0.00 N ATOM 147 CA LYS A 14 5.508 6.546 -5.632 1.00 0.00 C ATOM 148 C LYS A 14 4.276 5.676 -5.862 1.00 0.00 C ATOM 149 O LYS A 14 3.808 5.531 -6.992 1.00 0.00 O ATOM 150 CB LYS A 14 5.117 8.025 -5.680 1.00 0.00 C ATOM 151 CG LYS A 14 4.951 8.655 -4.308 1.00 0.00 C ATOM 152 CD LYS A 14 3.485 8.854 -3.960 1.00 0.00 C ATOM 153 CE LYS A 14 3.265 10.151 -3.196 1.00 0.00 C ATOM 154 NZ LYS A 14 2.290 11.042 -3.885 1.00 0.00 N ATOM 0 H LYS A 14 6.254 6.438 -7.588 1.00 0.00 H new ATOM 0 HA LYS A 14 5.915 6.316 -4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.878 8.575 -6.234 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.183 8.128 -6.233 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.422 8.021 -3.556 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.466 9.616 -4.283 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.891 8.863 -4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.135 8.014 -3.361 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.904 9.925 -2.193 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.216 10.672 -3.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.167 11.915 -3.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.646 11.279 -4.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.375 10.555 -3.970 1.00 0.00 H new ATOM 168 N CYS A 15 3.753 5.100 -4.785 1.00 0.00 N ATOM 169 CA CYS A 15 2.575 4.246 -4.869 1.00 0.00 C ATOM 170 C CYS A 15 1.348 5.051 -5.285 1.00 0.00 C ATOM 171 O CYS A 15 1.227 6.232 -4.959 1.00 0.00 O ATOM 172 CB CYS A 15 2.318 3.562 -3.525 1.00 0.00 C ATOM 173 SG CYS A 15 0.972 2.334 -3.561 1.00 0.00 S ATOM 0 H CYS A 15 4.127 5.210 -3.843 1.00 0.00 H new ATOM 0 HA CYS A 15 2.762 3.485 -5.626 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.235 3.071 -3.198 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.081 4.323 -2.781 1.00 0.00 H new ATOM 0 HG CYS A 15 1.153 1.521 -4.559 1.00 0.00 H new ATOM 178 N SER A 16 0.439 4.404 -6.008 1.00 0.00 N ATOM 179 CA SER A 16 -0.778 5.060 -6.471 1.00 0.00 C ATOM 180 C SER A 16 -1.889 4.941 -5.433 1.00 0.00 C ATOM 181 O SER A 16 -2.685 5.862 -5.249 1.00 0.00 O ATOM 182 CB SER A 16 -1.237 4.452 -7.798 1.00 0.00 C ATOM 183 OG SER A 16 -1.730 5.451 -8.674 1.00 0.00 O ATOM 0 H SER A 16 0.523 3.426 -6.286 1.00 0.00 H new ATOM 0 HA SER A 16 -0.557 6.117 -6.621 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.405 3.929 -8.269 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.014 3.711 -7.612 1.00 0.00 H new ATOM 0 HG SER A 16 -2.015 5.037 -9.515 1.00 0.00 H new ATOM 189 N LYS A 17 -1.937 3.799 -4.755 1.00 0.00 N ATOM 190 CA LYS A 17 -2.948 3.557 -3.734 1.00 0.00 C ATOM 191 C LYS A 17 -2.779 4.518 -2.562 1.00 0.00 C ATOM 192 O LYS A 17 -3.715 5.223 -2.183 1.00 0.00 O ATOM 193 CB LYS A 17 -2.866 2.111 -3.238 1.00 0.00 C ATOM 194 CG LYS A 17 -3.176 1.081 -4.310 1.00 0.00 C ATOM 195 CD LYS A 17 -4.503 0.387 -4.050 1.00 0.00 C ATOM 196 CE LYS A 17 -4.873 -0.551 -5.189 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.300 -0.972 -5.118 1.00 0.00 N ATOM 0 H LYS A 17 -1.286 3.026 -4.895 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.928 3.726 -4.181 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.865 1.926 -2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.561 1.980 -2.409 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.203 1.567 -5.285 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.378 0.340 -4.345 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.444 -0.176 -3.118 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.287 1.134 -3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.687 -0.056 -6.142 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.232 -1.432 -5.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.513 -1.610 -5.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.472 -1.467 -4.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.913 -0.133 -5.174 1.00 0.00 H new ATOM 211 N CYS A 18 -1.579 4.542 -1.991 1.00 0.00 N ATOM 212 CA CYS A 18 -1.286 5.418 -0.862 1.00 0.00 C ATOM 213 C CYS A 18 -0.135 6.363 -1.192 1.00 0.00 C ATOM 214 O CYS A 18 0.332 6.416 -2.330 1.00 0.00 O ATOM 215 CB CYS A 18 -0.941 4.589 0.377 1.00 0.00 C ATOM 216 SG CYS A 18 0.510 3.508 0.167 1.00 0.00 S ATOM 0 H CYS A 18 -0.794 3.965 -2.292 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.175 6.014 -0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.760 5.264 1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.802 3.976 0.642 1.00 0.00 H new ATOM 0 HG CYS A 18 0.610 3.153 -1.080 1.00 0.00 H new ATOM 221 N ASP A 19 0.316 7.108 -0.190 1.00 0.00 N ATOM 222 CA ASP A 19 1.414 8.052 -0.372 1.00 0.00 C ATOM 223 C ASP A 19 2.739 7.435 0.064 1.00 0.00 C ATOM 224 O ASP A 19 3.417 7.958 0.948 1.00 0.00 O ATOM 225 CB ASP A 19 1.149 9.334 0.419 1.00 0.00 C ATOM 226 CG ASP A 19 0.301 10.325 -0.353 1.00 0.00 C ATOM 227 OD1 ASP A 19 -0.915 10.079 -0.499 1.00 0.00 O ATOM 228 OD2 ASP A 19 0.852 11.348 -0.810 1.00 0.00 O ATOM 0 H ASP A 19 -0.061 7.077 0.757 1.00 0.00 H new ATOM 0 HA ASP A 19 1.479 8.296 -1.432 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.649 9.083 1.355 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.099 9.799 0.680 1.00 0.00 H new ATOM 233 N ARG A 20 3.100 6.319 -0.561 1.00 0.00 N ATOM 234 CA ARG A 20 4.343 5.629 -0.235 1.00 0.00 C ATOM 235 C ARG A 20 5.369 5.803 -1.351 1.00 0.00 C ATOM 236 O ARG A 20 5.012 6.005 -2.512 1.00 0.00 O ATOM 237 CB ARG A 20 4.078 4.141 0.002 1.00 0.00 C ATOM 238 CG ARG A 20 3.869 3.786 1.465 1.00 0.00 C ATOM 239 CD ARG A 20 4.975 2.880 1.982 1.00 0.00 C ATOM 240 NE ARG A 20 4.769 2.506 3.379 1.00 0.00 N ATOM 241 CZ ARG A 20 5.691 1.905 4.123 1.00 0.00 C ATOM 242 NH1 ARG A 20 6.876 1.611 3.606 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.428 1.596 5.386 1.00 0.00 N ATOM 0 H ARG A 20 2.550 5.873 -1.295 1.00 0.00 H new ATOM 0 HA ARG A 20 4.746 6.069 0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.196 3.843 -0.565 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.917 3.565 -0.387 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.836 4.698 2.061 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.905 3.291 1.586 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.022 1.980 1.369 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.935 3.386 1.880 1.00 0.00 H new ATOM 0 HE ARG A 20 3.868 2.718 3.807 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.081 1.846 2.635 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.582 1.150 4.179 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.517 1.820 5.787 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.137 1.135 5.956 1.00 0.00 H new ATOM 257 N VAL A 21 6.646 5.723 -0.991 1.00 0.00 N ATOM 258 CA VAL A 21 7.725 5.871 -1.961 1.00 0.00 C ATOM 259 C VAL A 21 8.754 4.756 -1.812 1.00 0.00 C ATOM 260 O VAL A 21 8.907 4.176 -0.737 1.00 0.00 O ATOM 261 CB VAL A 21 8.432 7.231 -1.812 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.258 7.542 -3.051 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.417 8.332 -1.547 1.00 0.00 C ATOM 0 H VAL A 21 6.959 5.556 -0.035 1.00 0.00 H new ATOM 0 HA VAL A 21 7.271 5.813 -2.950 1.00 0.00 H new ATOM 0 HB VAL A 21 9.108 7.179 -0.958 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.750 8.507 -2.927 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.011 6.766 -3.191 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.606 7.576 -3.924 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.934 9.286 -1.444 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.715 8.387 -2.379 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.874 8.113 -0.628 1.00 0.00 H new ATOM 273 N PHE A 22 9.460 4.461 -2.899 1.00 0.00 N ATOM 274 CA PHE A 22 10.476 3.415 -2.890 1.00 0.00 C ATOM 275 C PHE A 22 11.683 3.822 -3.729 1.00 0.00 C ATOM 276 O PHE A 22 11.666 4.850 -4.407 1.00 0.00 O ATOM 277 CB PHE A 22 9.892 2.103 -3.419 1.00 0.00 C ATOM 278 CG PHE A 22 8.713 1.610 -2.630 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.450 2.139 -2.842 1.00 0.00 C ATOM 280 CD2 PHE A 22 8.868 0.617 -1.676 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.364 1.687 -2.116 1.00 0.00 C ATOM 282 CE2 PHE A 22 7.786 0.161 -0.947 1.00 0.00 C ATOM 283 CZ PHE A 22 6.532 0.696 -1.168 1.00 0.00 C ATOM 0 H PHE A 22 9.347 4.932 -3.797 1.00 0.00 H new ATOM 0 HA PHE A 22 10.804 3.270 -1.861 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.592 2.241 -4.458 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.670 1.339 -3.411 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.313 2.913 -3.583 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.846 0.194 -1.500 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.385 2.108 -2.290 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.921 -0.613 -0.206 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.684 0.340 -0.601 1.00 0.00 H new ATOM 293 N THR A 23 12.733 3.008 -3.678 1.00 0.00 N ATOM 294 CA THR A 23 13.951 3.283 -4.431 1.00 0.00 C ATOM 295 C THR A 23 14.026 2.425 -5.688 1.00 0.00 C ATOM 296 O THR A 23 14.757 2.743 -6.625 1.00 0.00 O ATOM 297 CB THR A 23 15.208 3.033 -3.577 1.00 0.00 C ATOM 298 OG1 THR A 23 16.382 3.382 -4.319 1.00 0.00 O ATOM 299 CG2 THR A 23 15.288 1.576 -3.146 1.00 0.00 C ATOM 0 H THR A 23 12.764 2.153 -3.123 1.00 0.00 H new ATOM 0 HA THR A 23 13.916 4.335 -4.714 1.00 0.00 H new ATOM 0 HB THR A 23 15.144 3.656 -2.685 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.177 3.222 -3.768 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.184 1.423 -2.544 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.407 1.322 -2.556 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.331 0.937 -4.028 1.00 0.00 H new ATOM 307 N GLN A 24 13.263 1.336 -5.702 1.00 0.00 N ATOM 308 CA GLN A 24 13.244 0.432 -6.846 1.00 0.00 C ATOM 309 C GLN A 24 11.814 0.054 -7.218 1.00 0.00 C ATOM 310 O GLN A 24 10.881 0.283 -6.447 1.00 0.00 O ATOM 311 CB GLN A 24 14.054 -0.830 -6.539 1.00 0.00 C ATOM 312 CG GLN A 24 15.483 -0.776 -7.056 1.00 0.00 C ATOM 313 CD GLN A 24 15.575 -1.037 -8.546 1.00 0.00 C ATOM 314 OE1 GLN A 24 14.866 -0.420 -9.341 1.00 0.00 O ATOM 315 NE2 GLN A 24 16.452 -1.957 -8.933 1.00 0.00 N ATOM 0 H GLN A 24 12.651 1.059 -4.935 1.00 0.00 H new ATOM 0 HA GLN A 24 13.696 0.949 -7.693 1.00 0.00 H new ATOM 0 HB2 GLN A 24 14.072 -0.987 -5.460 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.550 -1.691 -6.978 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.908 0.203 -6.836 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.086 -1.512 -6.524 1.00 0.00 H new ATOM 0 HE21 GLN A 24 17.019 -2.444 -8.240 1.00 0.00 H new ATOM 0 HE22 GLN A 24 16.558 -2.176 -9.924 1.00 0.00 H new ATOM 324 N ARG A 25 11.649 -0.523 -8.403 1.00 0.00 N ATOM 325 CA ARG A 25 10.332 -0.931 -8.878 1.00 0.00 C ATOM 326 C ARG A 25 9.902 -2.242 -8.227 1.00 0.00 C ATOM 327 O ARG A 25 8.736 -2.418 -7.874 1.00 0.00 O ATOM 328 CB ARG A 25 10.339 -1.082 -10.400 1.00 0.00 C ATOM 329 CG ARG A 25 8.953 -1.051 -11.022 1.00 0.00 C ATOM 330 CD ARG A 25 8.355 0.347 -10.978 1.00 0.00 C ATOM 331 NE ARG A 25 7.036 0.397 -11.604 1.00 0.00 N ATOM 332 CZ ARG A 25 6.423 1.528 -11.936 1.00 0.00 C ATOM 333 NH1 ARG A 25 7.007 2.696 -11.704 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.224 1.492 -12.502 1.00 0.00 N ATOM 0 H ARG A 25 12.411 -0.719 -9.052 1.00 0.00 H new ATOM 0 HA ARG A 25 9.617 -0.156 -8.601 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.940 -0.282 -10.833 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.824 -2.023 -10.661 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.009 -1.392 -12.056 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.300 -1.745 -10.493 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.277 0.676 -9.942 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.023 1.044 -11.484 1.00 0.00 H new ATOM 0 HE ARG A 25 6.560 -0.484 -11.797 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.929 2.728 -11.270 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.534 3.563 -11.960 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.772 0.596 -12.683 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.754 2.361 -12.757 1.00 0.00 H new ATOM 348 N ASN A 26 10.851 -3.160 -8.073 1.00 0.00 N ATOM 349 CA ASN A 26 10.569 -4.456 -7.466 1.00 0.00 C ATOM 350 C ASN A 26 10.011 -4.286 -6.056 1.00 0.00 C ATOM 351 O ASN A 26 9.140 -5.043 -5.626 1.00 0.00 O ATOM 352 CB ASN A 26 11.838 -5.309 -7.425 1.00 0.00 C ATOM 353 CG ASN A 26 12.166 -5.922 -8.773 1.00 0.00 C ATOM 354 OD1 ASN A 26 11.686 -7.004 -9.109 1.00 0.00 O ATOM 355 ND2 ASN A 26 12.989 -5.229 -9.553 1.00 0.00 N ATOM 0 H ASN A 26 11.821 -3.031 -8.360 1.00 0.00 H new ATOM 0 HA ASN A 26 9.819 -4.960 -8.076 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.675 -4.694 -7.095 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.715 -6.103 -6.688 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.246 -5.590 -10.471 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.363 -4.336 -9.233 1.00 0.00 H new ATOM 362 N TYR A 27 10.519 -3.288 -5.341 1.00 0.00 N ATOM 363 CA TYR A 27 10.073 -3.020 -3.979 1.00 0.00 C ATOM 364 C TYR A 27 8.697 -2.362 -3.976 1.00 0.00 C ATOM 365 O TYR A 27 7.881 -2.604 -3.085 1.00 0.00 O ATOM 366 CB TYR A 27 11.081 -2.125 -3.257 1.00 0.00 C ATOM 367 CG TYR A 27 12.408 -2.799 -2.990 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.464 -4.112 -2.538 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.605 -2.123 -3.189 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.674 -4.732 -2.292 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.820 -2.736 -2.948 1.00 0.00 C ATOM 372 CZ TYR A 27 14.849 -4.040 -2.499 1.00 0.00 C ATOM 373 OH TYR A 27 16.056 -4.653 -2.256 1.00 0.00 O ATOM 0 H TYR A 27 11.240 -2.652 -5.682 1.00 0.00 H new ATOM 0 HA TYR A 27 10.001 -3.972 -3.453 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.252 -1.229 -3.854 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.651 -1.799 -2.310 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.546 -4.657 -2.376 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.586 -1.101 -3.538 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.700 -5.753 -1.940 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.742 -2.197 -3.110 1.00 0.00 H new ATOM 0 HH TYR A 27 16.785 -4.029 -2.453 1.00 0.00 H new ATOM 383 N LEU A 28 8.445 -1.528 -4.979 1.00 0.00 N ATOM 384 CA LEU A 28 7.168 -0.833 -5.094 1.00 0.00 C ATOM 385 C LEU A 28 6.063 -1.793 -5.523 1.00 0.00 C ATOM 386 O LEU A 28 4.945 -1.738 -5.011 1.00 0.00 O ATOM 387 CB LEU A 28 7.278 0.316 -6.098 1.00 0.00 C ATOM 388 CG LEU A 28 5.957 0.880 -6.621 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.046 1.264 -5.465 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.209 2.078 -7.525 1.00 0.00 C ATOM 0 H LEU A 28 9.108 -1.317 -5.724 1.00 0.00 H new ATOM 0 HA LEU A 28 6.914 -0.428 -4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.837 1.127 -5.631 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.866 -0.027 -6.949 1.00 0.00 H new ATOM 0 HG LEU A 28 5.460 0.107 -7.207 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.110 1.664 -5.856 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.838 0.383 -4.857 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.535 2.021 -4.852 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.257 2.466 -7.888 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.728 2.855 -6.963 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.823 1.772 -8.372 1.00 0.00 H new ATOM 402 N VAL A 29 6.384 -2.675 -6.464 1.00 0.00 N ATOM 403 CA VAL A 29 5.420 -3.650 -6.960 1.00 0.00 C ATOM 404 C VAL A 29 4.912 -4.543 -5.833 1.00 0.00 C ATOM 405 O VAL A 29 3.706 -4.705 -5.652 1.00 0.00 O ATOM 406 CB VAL A 29 6.031 -4.533 -8.064 1.00 0.00 C ATOM 407 CG1 VAL A 29 5.026 -5.574 -8.532 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.507 -3.677 -9.228 1.00 0.00 C ATOM 0 H VAL A 29 7.305 -2.734 -6.898 1.00 0.00 H new ATOM 0 HA VAL A 29 4.586 -3.086 -7.377 1.00 0.00 H new ATOM 0 HB VAL A 29 6.894 -5.056 -7.652 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.475 -6.189 -9.312 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.739 -6.206 -7.692 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.142 -5.074 -8.928 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.936 -4.317 -9.999 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.663 -3.125 -9.643 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.263 -2.975 -8.878 1.00 0.00 H new ATOM 418 N GLN A 30 5.842 -5.118 -5.077 1.00 0.00 N ATOM 419 CA GLN A 30 5.489 -5.995 -3.967 1.00 0.00 C ATOM 420 C GLN A 30 4.502 -5.311 -3.026 1.00 0.00 C ATOM 421 O GLN A 30 3.674 -5.968 -2.394 1.00 0.00 O ATOM 422 CB GLN A 30 6.744 -6.409 -3.196 1.00 0.00 C ATOM 423 CG GLN A 30 7.670 -7.319 -3.986 1.00 0.00 C ATOM 424 CD GLN A 30 7.516 -8.779 -3.606 1.00 0.00 C ATOM 425 OE1 GLN A 30 7.268 -9.632 -4.459 1.00 0.00 O ATOM 426 NE2 GLN A 30 7.664 -9.075 -2.320 1.00 0.00 N ATOM 0 H GLN A 30 6.845 -4.992 -5.213 1.00 0.00 H new ATOM 0 HA GLN A 30 5.014 -6.886 -4.378 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.292 -5.514 -2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.446 -6.916 -2.278 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.468 -7.201 -5.051 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.703 -7.012 -3.822 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.869 -8.336 -1.647 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.573 -10.041 -2.005 1.00 0.00 H new ATOM 435 N HIS A 31 4.597 -3.988 -2.937 1.00 0.00 N ATOM 436 CA HIS A 31 3.712 -3.215 -2.073 1.00 0.00 C ATOM 437 C HIS A 31 2.389 -2.921 -2.773 1.00 0.00 C ATOM 438 O HIS A 31 1.352 -2.781 -2.127 1.00 0.00 O ATOM 439 CB HIS A 31 4.385 -1.906 -1.659 1.00 0.00 C ATOM 440 CG HIS A 31 3.459 -0.945 -0.980 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.325 -0.868 0.390 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.618 -0.015 -1.491 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.441 0.066 0.693 1.00 0.00 C ATOM 444 NE2 HIS A 31 1.998 0.599 -0.431 1.00 0.00 N ATOM 0 H HIS A 31 5.277 -3.429 -3.452 1.00 0.00 H new ATOM 0 HA HIS A 31 3.507 -3.808 -1.181 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.217 -2.130 -0.991 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.807 -1.428 -2.543 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.464 0.203 -2.537 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.133 0.346 1.690 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.307 1.346 -0.500 1.00 0.00 H new ATOM 452 N GLU A 32 2.435 -2.827 -4.099 1.00 0.00 N ATOM 453 CA GLU A 32 1.239 -2.548 -4.886 1.00 0.00 C ATOM 454 C GLU A 32 0.311 -3.759 -4.915 1.00 0.00 C ATOM 455 O GLU A 32 -0.899 -3.623 -5.090 1.00 0.00 O ATOM 456 CB GLU A 32 1.622 -2.151 -6.313 1.00 0.00 C ATOM 457 CG GLU A 32 2.183 -0.743 -6.424 1.00 0.00 C ATOM 458 CD GLU A 32 1.459 0.093 -7.461 1.00 0.00 C ATOM 459 OE1 GLU A 32 1.325 -0.375 -8.611 1.00 0.00 O ATOM 460 OE2 GLU A 32 1.027 1.215 -7.122 1.00 0.00 O ATOM 0 H GLU A 32 3.286 -2.940 -4.650 1.00 0.00 H new ATOM 0 HA GLU A 32 0.711 -1.719 -4.415 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.360 -2.858 -6.692 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.743 -2.234 -6.952 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.114 -0.251 -5.454 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.241 -0.797 -6.680 1.00 0.00 H new ATOM 467 N ARG A 33 0.889 -4.944 -4.742 1.00 0.00 N ATOM 468 CA ARG A 33 0.115 -6.179 -4.750 1.00 0.00 C ATOM 469 C ARG A 33 -0.465 -6.467 -3.368 1.00 0.00 C ATOM 470 O ARG A 33 -1.545 -7.044 -3.243 1.00 0.00 O ATOM 471 CB ARG A 33 0.989 -7.351 -5.202 1.00 0.00 C ATOM 472 CG ARG A 33 2.211 -7.572 -4.326 1.00 0.00 C ATOM 473 CD ARG A 33 2.918 -8.873 -4.673 1.00 0.00 C ATOM 474 NE ARG A 33 2.338 -10.015 -3.972 1.00 0.00 N ATOM 475 CZ ARG A 33 2.885 -11.226 -3.961 1.00 0.00 C ATOM 476 NH1 ARG A 33 4.020 -11.450 -4.608 1.00 0.00 N ATOM 477 NH2 ARG A 33 2.297 -12.215 -3.300 1.00 0.00 N ATOM 0 H ARG A 33 1.890 -5.074 -4.595 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.709 -6.057 -5.453 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.388 -8.260 -5.209 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.314 -7.176 -6.228 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.902 -6.738 -4.447 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.911 -7.588 -3.278 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.861 -9.041 -5.748 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.975 -8.790 -4.419 1.00 0.00 H new ATOM 0 HE ARG A 33 1.465 -9.876 -3.463 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.476 -10.692 -5.116 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.438 -12.380 -4.598 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.424 -12.046 -2.800 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.718 -13.144 -3.292 1.00 0.00 H new ATOM 491 N THR A 34 0.261 -6.060 -2.331 1.00 0.00 N ATOM 492 CA THR A 34 -0.179 -6.275 -0.959 1.00 0.00 C ATOM 493 C THR A 34 -1.459 -5.500 -0.664 1.00 0.00 C ATOM 494 O THR A 34 -2.228 -5.867 0.225 1.00 0.00 O ATOM 495 CB THR A 34 0.905 -5.855 0.052 1.00 0.00 C ATOM 496 OG1 THR A 34 1.281 -4.492 -0.171 1.00 0.00 O ATOM 497 CG2 THR A 34 2.130 -6.750 -0.067 1.00 0.00 C ATOM 0 H THR A 34 1.157 -5.579 -2.416 1.00 0.00 H new ATOM 0 HA THR A 34 -0.370 -7.343 -0.853 1.00 0.00 H new ATOM 0 HB THR A 34 0.494 -5.958 1.056 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.957 -4.203 -1.049 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.882 -6.435 0.656 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.846 -7.784 0.131 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.540 -6.673 -1.074 1.00 0.00 H new ATOM 505 N HIS A 35 -1.681 -4.426 -1.416 1.00 0.00 N ATOM 506 CA HIS A 35 -2.869 -3.600 -1.235 1.00 0.00 C ATOM 507 C HIS A 35 -4.138 -4.413 -1.474 1.00 0.00 C ATOM 508 O HIS A 35 -4.569 -4.588 -2.613 1.00 0.00 O ATOM 509 CB HIS A 35 -2.832 -2.401 -2.184 1.00 0.00 C ATOM 510 CG HIS A 35 -2.207 -1.181 -1.582 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.790 -0.463 -0.560 1.00 0.00 N ATOM 512 CD2 HIS A 35 -1.041 -0.553 -1.863 1.00 0.00 C ATOM 513 CE1 HIS A 35 -2.011 0.555 -0.239 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.943 0.523 -1.015 1.00 0.00 N ATOM 0 H HIS A 35 -1.054 -4.108 -2.155 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.877 -3.240 -0.206 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.280 -2.676 -3.083 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.849 -2.162 -2.495 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.684 -0.683 -0.120 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.322 -0.844 -2.614 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.213 1.288 0.528 1.00 0.00 H new