USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 213 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 180:sc= -3.82 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -0.371 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.62 K(o=-11,f=-15!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -3.26 F(o=-13!,f=-11) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= -3.71! (180deg=-4.07!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.166 K(o=-0.17,f=-1.4!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -1.61 USER MOD Single : A 30 THR OG1 : rot 87:sc= 0.748 USER MOD Single : A 32 GLN : amide:sc= -3.08 X(o=-3.1,f=-2.7!) USER MOD Single : A 36 THR OG1 : rot 28:sc= 0.321 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.814 3.582 -9.554 1.00 0.00 N ATOM 118 CA LYS A 11 -6.384 3.455 -9.297 1.00 0.00 C ATOM 119 C LYS A 11 -5.877 4.624 -8.459 1.00 0.00 C ATOM 120 O LYS A 11 -4.799 5.170 -8.699 1.00 0.00 O ATOM 121 CB LYS A 11 -5.612 3.386 -10.616 1.00 0.00 C ATOM 122 CG LYS A 11 -6.322 2.588 -11.695 1.00 0.00 C ATOM 123 CD LYS A 11 -5.801 1.162 -11.769 1.00 0.00 C ATOM 124 CE LYS A 11 -6.287 0.455 -13.024 1.00 0.00 C ATOM 125 NZ LYS A 11 -7.577 -0.254 -12.797 1.00 0.00 N ATOM 0 HA LYS A 11 -6.220 2.533 -8.739 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.439 4.399 -10.979 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.634 2.942 -10.432 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.393 2.575 -11.493 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.185 3.077 -12.660 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.711 1.171 -11.754 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.127 0.608 -10.889 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.409 1.182 -13.827 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.533 -0.260 -13.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.977 -0.549 -13.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.413 -1.093 -12.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.244 0.384 -12.317 1.00 0.00 H new ATOM 139 N PRO A 12 -6.668 5.019 -7.450 1.00 0.00 N ATOM 140 CA PRO A 12 -6.318 6.126 -6.555 1.00 0.00 C ATOM 141 C PRO A 12 -5.152 5.780 -5.635 1.00 0.00 C ATOM 142 O PRO A 12 -4.414 6.662 -5.195 1.00 0.00 O ATOM 143 CB PRO A 12 -7.596 6.341 -5.741 1.00 0.00 C ATOM 144 CG PRO A 12 -8.291 5.024 -5.770 1.00 0.00 C ATOM 145 CD PRO A 12 -7.966 4.414 -7.106 1.00 0.00 C ATOM 0 HA PRO A 12 -5.994 7.009 -7.105 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.368 6.646 -4.720 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.215 7.125 -6.177 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.950 4.385 -4.956 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.367 5.148 -5.649 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.900 3.328 -7.046 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.728 4.647 -7.850 1.00 0.00 H new ATOM 153 N TYR A 13 -4.993 4.493 -5.348 1.00 0.00 N ATOM 154 CA TYR A 13 -3.917 4.032 -4.478 1.00 0.00 C ATOM 155 C TYR A 13 -2.594 3.966 -5.235 1.00 0.00 C ATOM 156 O TYR A 13 -2.455 3.218 -6.202 1.00 0.00 O ATOM 157 CB TYR A 13 -4.255 2.657 -3.899 1.00 0.00 C ATOM 158 CG TYR A 13 -5.241 2.709 -2.753 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.245 3.669 -2.717 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.168 1.798 -1.707 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.147 3.720 -1.672 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.067 1.840 -0.659 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.055 2.803 -0.646 1.00 0.00 C ATOM 164 OH TYR A 13 -7.951 2.850 0.397 1.00 0.00 O ATOM 0 H TYR A 13 -5.595 3.751 -5.705 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.812 4.747 -3.662 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.663 2.029 -4.691 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.337 2.181 -3.556 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.321 4.387 -3.520 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.395 1.044 -1.713 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.920 4.474 -1.659 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.997 1.123 0.146 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.748 2.134 1.035 1.00 0.00 H new ATOM 174 N LYS A 14 -1.624 4.755 -4.786 1.00 0.00 N ATOM 175 CA LYS A 14 -0.310 4.787 -5.418 1.00 0.00 C ATOM 176 C LYS A 14 0.761 4.247 -4.475 1.00 0.00 C ATOM 177 O LYS A 14 0.834 4.643 -3.311 1.00 0.00 O ATOM 178 CB LYS A 14 0.041 6.215 -5.840 1.00 0.00 C ATOM 179 CG LYS A 14 1.516 6.416 -6.140 1.00 0.00 C ATOM 180 CD LYS A 14 1.755 7.683 -6.944 1.00 0.00 C ATOM 181 CE LYS A 14 3.223 8.082 -6.934 1.00 0.00 C ATOM 182 NZ LYS A 14 3.438 9.421 -7.548 1.00 0.00 N ATOM 0 H LYS A 14 -1.723 5.381 -3.987 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.345 4.151 -6.303 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.540 6.477 -6.724 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.257 6.902 -5.048 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.075 6.467 -5.205 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.896 5.557 -6.692 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.426 7.530 -7.972 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.154 8.494 -6.534 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.590 8.090 -5.908 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.806 7.337 -7.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.451 9.656 -7.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.111 9.407 -8.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.903 10.137 -7.016 1.00 0.00 H new ATOM 196 N CYS A 15 1.590 3.342 -4.984 1.00 0.00 N ATOM 197 CA CYS A 15 2.657 2.749 -4.188 1.00 0.00 C ATOM 198 C CYS A 15 3.771 3.759 -3.932 1.00 0.00 C ATOM 199 O CYS A 15 4.495 4.147 -4.849 1.00 0.00 O ATOM 200 CB CYS A 15 3.224 1.517 -4.896 1.00 0.00 C ATOM 201 SG CYS A 15 4.454 0.596 -3.916 1.00 0.00 S ATOM 0 H CYS A 15 1.543 3.003 -5.945 1.00 0.00 H new ATOM 0 HA CYS A 15 2.236 2.448 -3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.403 0.847 -5.150 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.683 1.829 -5.834 1.00 0.00 H new ATOM 0 HG CYS A 15 4.873 -0.428 -4.598 1.00 0.00 H new ATOM 206 N TYR A 16 3.902 4.182 -2.679 1.00 0.00 N ATOM 207 CA TYR A 16 4.925 5.149 -2.302 1.00 0.00 C ATOM 208 C TYR A 16 6.316 4.526 -2.371 1.00 0.00 C ATOM 209 O TYR A 16 7.326 5.223 -2.281 1.00 0.00 O ATOM 210 CB TYR A 16 4.661 5.678 -0.891 1.00 0.00 C ATOM 211 CG TYR A 16 3.224 6.083 -0.655 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.503 6.759 -1.632 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.587 5.789 0.544 1.00 0.00 C ATOM 214 CE1 TYR A 16 1.189 7.131 -1.421 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.273 6.156 0.763 1.00 0.00 C ATOM 216 CZ TYR A 16 0.579 6.827 -0.222 1.00 0.00 C ATOM 217 OH TYR A 16 -0.730 7.195 -0.007 1.00 0.00 O ATOM 0 H TYR A 16 3.312 3.870 -1.908 1.00 0.00 H new ATOM 0 HA TYR A 16 4.883 5.978 -3.008 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.937 4.911 -0.167 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.307 6.537 -0.707 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.978 6.998 -2.572 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.128 5.265 1.318 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.643 7.657 -2.190 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.792 5.919 1.700 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.009 6.905 0.887 1.00 0.00 H new ATOM 227 N GLU A 17 6.359 3.207 -2.534 1.00 0.00 N ATOM 228 CA GLU A 17 7.625 2.489 -2.615 1.00 0.00 C ATOM 229 C GLU A 17 8.288 2.707 -3.972 1.00 0.00 C ATOM 230 O GLU A 17 9.460 3.076 -4.051 1.00 0.00 O ATOM 231 CB GLU A 17 7.405 0.993 -2.378 1.00 0.00 C ATOM 232 CG GLU A 17 6.495 0.691 -1.199 1.00 0.00 C ATOM 233 CD GLU A 17 6.730 -0.690 -0.620 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.592 -0.820 0.275 1.00 0.00 O ATOM 235 OE2 GLU A 17 6.052 -1.641 -1.061 1.00 0.00 O ATOM 0 H GLU A 17 5.532 2.615 -2.612 1.00 0.00 H new ATOM 0 HA GLU A 17 8.285 2.879 -1.840 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.979 0.550 -3.278 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.370 0.514 -2.213 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.653 1.439 -0.422 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.456 0.776 -1.516 1.00 0.00 H new ATOM 242 N CYS A 18 7.530 2.476 -5.039 1.00 0.00 N ATOM 243 CA CYS A 18 8.042 2.646 -6.393 1.00 0.00 C ATOM 244 C CYS A 18 7.291 3.756 -7.123 1.00 0.00 C ATOM 245 O CYS A 18 7.884 4.535 -7.868 1.00 0.00 O ATOM 246 CB CYS A 18 7.923 1.336 -7.174 1.00 0.00 C ATOM 247 SG CYS A 18 6.207 0.811 -7.488 1.00 0.00 S ATOM 0 H CYS A 18 6.558 2.170 -4.991 1.00 0.00 H new ATOM 0 HA CYS A 18 9.093 2.926 -6.325 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.438 1.446 -8.128 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.437 0.549 -6.623 1.00 0.00 H new ATOM 0 HG CYS A 18 5.569 0.717 -6.359 1.00 0.00 H new ATOM 252 N GLY A 19 5.982 3.822 -6.903 1.00 0.00 N ATOM 253 CA GLY A 19 5.171 4.839 -7.546 1.00 0.00 C ATOM 254 C GLY A 19 4.067 4.247 -8.399 1.00 0.00 C ATOM 255 O GLY A 19 3.460 4.943 -9.213 1.00 0.00 O ATOM 0 H GLY A 19 5.468 3.189 -6.290 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.732 5.484 -6.785 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.808 5.468 -8.167 1.00 0.00 H new ATOM 259 N LYS A 20 3.806 2.957 -8.215 1.00 0.00 N ATOM 260 CA LYS A 20 2.768 2.270 -8.974 1.00 0.00 C ATOM 261 C LYS A 20 1.381 2.742 -8.549 1.00 0.00 C ATOM 262 O LYS A 20 1.248 3.618 -7.695 1.00 0.00 O ATOM 263 CB LYS A 20 2.884 0.757 -8.781 1.00 0.00 C ATOM 264 CG LYS A 20 3.902 0.103 -9.701 1.00 0.00 C ATOM 265 CD LYS A 20 3.291 -0.248 -11.047 1.00 0.00 C ATOM 266 CE LYS A 20 3.978 -1.452 -11.673 1.00 0.00 C ATOM 267 NZ LYS A 20 3.451 -1.746 -13.035 1.00 0.00 N ATOM 0 H LYS A 20 4.300 2.366 -7.546 1.00 0.00 H new ATOM 0 HA LYS A 20 2.906 2.508 -10.029 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.157 0.551 -7.746 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.908 0.302 -8.950 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.747 0.776 -9.848 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.292 -0.800 -9.231 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.229 -0.458 -10.922 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.370 0.607 -11.718 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.051 -1.269 -11.731 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.838 -2.323 -11.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.945 -2.573 -13.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.432 -1.946 -12.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.608 -0.924 -13.653 1.00 0.00 H new ATOM 281 N ALA A 21 0.351 2.154 -9.150 1.00 0.00 N ATOM 282 CA ALA A 21 -1.025 2.513 -8.831 1.00 0.00 C ATOM 283 C ALA A 21 -1.904 1.271 -8.723 1.00 0.00 C ATOM 284 O ALA A 21 -1.564 0.210 -9.247 1.00 0.00 O ATOM 285 CB ALA A 21 -1.579 3.465 -9.880 1.00 0.00 C ATOM 0 H ALA A 21 0.444 1.428 -9.860 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.029 3.015 -7.863 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.607 3.725 -9.629 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.972 4.370 -9.906 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.555 2.983 -10.858 1.00 0.00 H new ATOM 291 N PHE A 22 -3.036 1.411 -8.040 1.00 0.00 N ATOM 292 CA PHE A 22 -3.964 0.300 -7.863 1.00 0.00 C ATOM 293 C PHE A 22 -5.344 0.804 -7.453 1.00 0.00 C ATOM 294 O PHE A 22 -5.465 1.780 -6.712 1.00 0.00 O ATOM 295 CB PHE A 22 -3.430 -0.674 -6.809 1.00 0.00 C ATOM 296 CG PHE A 22 -2.005 -1.087 -7.042 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.959 -0.330 -6.540 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.712 -2.234 -7.764 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.353 -0.708 -6.753 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.402 -2.617 -7.979 1.00 0.00 C ATOM 301 CZ PHE A 22 0.632 -1.853 -7.474 1.00 0.00 C ATOM 0 H PHE A 22 -3.332 2.282 -7.600 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.056 -0.220 -8.816 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.510 -0.212 -5.825 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.060 -1.563 -6.795 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.171 0.566 -5.976 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.516 -2.834 -8.163 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.159 -0.109 -6.356 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.187 -3.513 -8.542 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.657 -2.150 -7.642 1.00 0.00 H new ATOM 311 N ARG A 23 -6.382 0.132 -7.940 1.00 0.00 N ATOM 312 CA ARG A 23 -7.754 0.512 -7.627 1.00 0.00 C ATOM 313 C ARG A 23 -8.036 0.351 -6.136 1.00 0.00 C ATOM 314 O ARG A 23 -8.502 1.280 -5.476 1.00 0.00 O ATOM 315 CB ARG A 23 -8.738 -0.333 -8.437 1.00 0.00 C ATOM 316 CG ARG A 23 -8.675 -0.075 -9.934 1.00 0.00 C ATOM 317 CD ARG A 23 -9.984 -0.436 -10.617 1.00 0.00 C ATOM 318 NE ARG A 23 -10.218 0.369 -11.813 1.00 0.00 N ATOM 319 CZ ARG A 23 -10.996 -0.016 -12.818 1.00 0.00 C ATOM 320 NH1 ARG A 23 -11.612 -1.189 -12.772 1.00 0.00 N ATOM 321 NH2 ARG A 23 -11.159 0.773 -13.873 1.00 0.00 N ATOM 0 H ARG A 23 -6.299 -0.679 -8.553 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.883 1.561 -7.893 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.537 -1.388 -8.250 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.750 -0.134 -8.085 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.447 0.976 -10.114 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.863 -0.657 -10.371 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.973 -1.492 -10.887 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.808 -0.295 -9.918 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.758 1.277 -11.880 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.489 -1.798 -11.963 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.209 -1.482 -13.545 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.686 1.676 -13.912 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.757 0.476 -14.644 1.00 0.00 H new ATOM 335 N THR A 24 -7.750 -0.836 -5.610 1.00 0.00 N ATOM 336 CA THR A 24 -7.974 -1.120 -4.198 1.00 0.00 C ATOM 337 C THR A 24 -6.655 -1.332 -3.464 1.00 0.00 C ATOM 338 O THR A 24 -5.579 -1.168 -4.040 1.00 0.00 O ATOM 339 CB THR A 24 -8.859 -2.367 -4.010 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.076 -3.554 -4.179 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.011 -2.367 -5.002 1.00 0.00 C ATOM 0 H THR A 24 -7.363 -1.616 -6.141 1.00 0.00 H new ATOM 0 HA THR A 24 -8.485 -0.254 -3.778 1.00 0.00 H new ATOM 0 HB THR A 24 -9.270 -2.345 -3.001 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.646 -4.342 -4.056 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.622 -3.257 -4.850 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.622 -1.477 -4.850 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.616 -2.367 -6.018 1.00 0.00 H new ATOM 349 N ARG A 25 -6.744 -1.698 -2.189 1.00 0.00 N ATOM 350 CA ARG A 25 -5.557 -1.932 -1.376 1.00 0.00 C ATOM 351 C ARG A 25 -4.930 -3.284 -1.706 1.00 0.00 C ATOM 352 O ARG A 25 -3.761 -3.362 -2.083 1.00 0.00 O ATOM 353 CB ARG A 25 -5.911 -1.871 0.111 1.00 0.00 C ATOM 354 CG ARG A 25 -4.785 -2.329 1.024 1.00 0.00 C ATOM 355 CD ARG A 25 -3.609 -1.366 0.983 1.00 0.00 C ATOM 356 NE ARG A 25 -2.652 -1.626 2.055 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.403 -1.172 2.052 1.00 0.00 C ATOM 358 NH1 ARG A 25 -0.964 -0.438 1.039 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.592 -1.450 3.065 1.00 0.00 N ATOM 0 H ARG A 25 -7.626 -1.839 -1.697 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.832 -1.150 -1.602 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.184 -0.848 0.369 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.789 -2.490 0.293 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.154 -2.411 2.046 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.453 -3.323 0.724 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.106 -1.449 0.020 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.975 -0.343 1.064 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.959 -2.187 2.850 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.585 -0.221 0.260 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.005 -0.091 1.039 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.927 -2.013 3.847 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.366 -1.101 3.062 1.00 0.00 H new ATOM 373 N SER A 26 -5.715 -4.346 -1.560 1.00 0.00 N ATOM 374 CA SER A 26 -5.236 -5.695 -1.837 1.00 0.00 C ATOM 375 C SER A 26 -4.406 -5.724 -3.116 1.00 0.00 C ATOM 376 O SER A 26 -3.324 -6.308 -3.154 1.00 0.00 O ATOM 377 CB SER A 26 -6.415 -6.663 -1.959 1.00 0.00 C ATOM 378 OG SER A 26 -5.973 -8.009 -1.944 1.00 0.00 O ATOM 0 H SER A 26 -6.686 -4.299 -1.251 1.00 0.00 H new ATOM 0 HA SER A 26 -4.603 -6.007 -1.006 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.113 -6.497 -1.138 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.958 -6.465 -2.883 1.00 0.00 H new ATOM 0 HG SER A 26 -6.745 -8.608 -2.022 1.00 0.00 H new ATOM 384 N ASN A 27 -4.921 -5.088 -4.164 1.00 0.00 N ATOM 385 CA ASN A 27 -4.228 -5.041 -5.446 1.00 0.00 C ATOM 386 C ASN A 27 -2.906 -4.289 -5.322 1.00 0.00 C ATOM 387 O ASN A 27 -1.947 -4.574 -6.042 1.00 0.00 O ATOM 388 CB ASN A 27 -5.110 -4.373 -6.502 1.00 0.00 C ATOM 389 CG ASN A 27 -4.814 -4.872 -7.903 1.00 0.00 C ATOM 390 OD1 ASN A 27 -4.269 -4.142 -8.732 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.173 -6.121 -8.174 1.00 0.00 N ATOM 0 H ASN A 27 -5.816 -4.598 -4.150 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.016 -6.065 -5.754 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.158 -4.559 -6.267 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.962 -3.294 -6.465 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.000 -6.512 -9.100 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.622 -6.690 -7.456 1.00 0.00 H new ATOM 398 N LEU A 28 -2.861 -3.329 -4.406 1.00 0.00 N ATOM 399 CA LEU A 28 -1.657 -2.536 -4.187 1.00 0.00 C ATOM 400 C LEU A 28 -0.648 -3.302 -3.337 1.00 0.00 C ATOM 401 O LEU A 28 0.463 -3.592 -3.783 1.00 0.00 O ATOM 402 CB LEU A 28 -2.011 -1.211 -3.508 1.00 0.00 C ATOM 403 CG LEU A 28 -0.911 -0.580 -2.653 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.294 -0.225 -3.511 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.438 0.653 -1.933 1.00 0.00 C ATOM 0 H LEU A 28 -3.645 -3.081 -3.802 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.206 -2.330 -5.158 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.299 -0.496 -4.279 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.886 -1.371 -2.878 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.596 -1.307 -1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.067 0.223 -2.886 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.685 -1.128 -3.980 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.005 0.485 -4.282 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.642 1.090 -1.329 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.780 1.384 -2.666 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.270 0.370 -1.288 1.00 0.00 H new ATOM 417 N THR A 29 -1.042 -3.629 -2.110 1.00 0.00 N ATOM 418 CA THR A 29 -0.173 -4.362 -1.199 1.00 0.00 C ATOM 419 C THR A 29 0.417 -5.595 -1.873 1.00 0.00 C ATOM 420 O THR A 29 1.619 -5.850 -1.784 1.00 0.00 O ATOM 421 CB THR A 29 -0.930 -4.798 0.070 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.204 -3.658 0.893 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.122 -5.817 0.859 1.00 0.00 C ATOM 0 H THR A 29 -1.958 -3.397 -1.725 1.00 0.00 H new ATOM 0 HA THR A 29 0.633 -3.684 -0.918 1.00 0.00 H new ATOM 0 HB THR A 29 -1.869 -5.260 -0.235 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.687 -3.943 1.697 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.677 -6.110 1.750 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.060 -6.695 0.240 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.831 -5.377 1.153 1.00 0.00 H new ATOM 431 N THR A 30 -0.435 -6.358 -2.550 1.00 0.00 N ATOM 432 CA THR A 30 0.002 -7.565 -3.240 1.00 0.00 C ATOM 433 C THR A 30 1.250 -7.300 -4.075 1.00 0.00 C ATOM 434 O THR A 30 2.054 -8.202 -4.311 1.00 0.00 O ATOM 435 CB THR A 30 -1.106 -8.121 -4.155 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.097 -8.795 -3.372 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.527 -9.081 -5.183 1.00 0.00 C ATOM 0 H THR A 30 -1.432 -6.161 -2.635 1.00 0.00 H new ATOM 0 HA THR A 30 0.233 -8.303 -2.471 1.00 0.00 H new ATOM 0 HB THR A 30 -1.566 -7.284 -4.680 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.769 -8.149 -3.069 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.328 -9.461 -5.818 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.206 -8.558 -5.797 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.044 -9.913 -4.672 1.00 0.00 H new ATOM 445 N HIS A 31 1.406 -6.057 -4.519 1.00 0.00 N ATOM 446 CA HIS A 31 2.558 -5.674 -5.327 1.00 0.00 C ATOM 447 C HIS A 31 3.676 -5.119 -4.450 1.00 0.00 C ATOM 448 O HIS A 31 4.857 -5.323 -4.732 1.00 0.00 O ATOM 449 CB HIS A 31 2.151 -4.634 -6.372 1.00 0.00 C ATOM 450 CG HIS A 31 3.254 -3.689 -6.737 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.140 -3.928 -7.766 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.610 -2.496 -6.206 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.995 -2.925 -7.850 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.695 -2.042 -6.915 1.00 0.00 N ATOM 0 H HIS A 31 0.750 -5.299 -4.333 1.00 0.00 H new ATOM 0 HA HIS A 31 2.927 -6.565 -5.835 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.812 -5.148 -7.271 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.304 -4.062 -5.993 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.130 -1.994 -5.379 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.802 -2.841 -8.562 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.189 -1.165 -6.747 1.00 0.00 H new ATOM 462 N GLN A 32 3.296 -4.419 -3.386 1.00 0.00 N ATOM 463 CA GLN A 32 4.267 -3.834 -2.469 1.00 0.00 C ATOM 464 C GLN A 32 5.182 -4.908 -1.889 1.00 0.00 C ATOM 465 O GLN A 32 6.249 -4.606 -1.354 1.00 0.00 O ATOM 466 CB GLN A 32 3.552 -3.092 -1.339 1.00 0.00 C ATOM 467 CG GLN A 32 2.869 -1.811 -1.790 1.00 0.00 C ATOM 468 CD GLN A 32 2.819 -0.761 -0.698 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.830 -0.464 -0.060 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.640 -0.192 -0.477 1.00 0.00 N ATOM 0 H GLN A 32 2.322 -4.243 -3.138 1.00 0.00 H new ATOM 0 HA GLN A 32 4.877 -3.125 -3.029 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.808 -3.753 -0.895 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.274 -2.854 -0.558 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.397 -1.407 -2.654 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.854 -2.040 -2.115 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.829 -0.469 -1.030 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.546 0.522 0.245 1.00 0.00 H new ATOM 479 N VAL A 33 4.757 -6.163 -1.998 1.00 0.00 N ATOM 480 CA VAL A 33 5.538 -7.282 -1.485 1.00 0.00 C ATOM 481 C VAL A 33 6.955 -7.268 -2.049 1.00 0.00 C ATOM 482 O VAL A 33 7.905 -7.672 -1.378 1.00 0.00 O ATOM 483 CB VAL A 33 4.876 -8.631 -1.822 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.649 -9.778 -1.192 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.425 -8.640 -1.366 1.00 0.00 C ATOM 0 H VAL A 33 3.876 -6.430 -2.437 1.00 0.00 H new ATOM 0 HA VAL A 33 5.580 -7.168 -0.402 1.00 0.00 H new ATOM 0 HB VAL A 33 4.894 -8.765 -2.904 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.166 -10.723 -1.441 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.670 -9.781 -1.573 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.666 -9.654 -0.109 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.972 -9.601 -1.612 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.381 -8.484 -0.288 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.880 -7.842 -1.871 1.00 0.00 H new ATOM 495 N ILE A 34 7.088 -6.801 -3.286 1.00 0.00 N ATOM 496 CA ILE A 34 8.389 -6.733 -3.940 1.00 0.00 C ATOM 497 C ILE A 34 9.353 -5.850 -3.155 1.00 0.00 C ATOM 498 O ILE A 34 10.570 -6.029 -3.220 1.00 0.00 O ATOM 499 CB ILE A 34 8.269 -6.193 -5.377 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.846 -4.722 -5.359 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.276 -7.025 -6.175 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.555 -4.160 -6.733 1.00 0.00 C ATOM 0 H ILE A 34 6.311 -6.464 -3.855 1.00 0.00 H new ATOM 0 HA ILE A 34 8.779 -7.750 -3.975 1.00 0.00 H new ATOM 0 HB ILE A 34 9.244 -6.266 -5.859 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.958 -4.615 -4.736 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.635 -4.131 -4.893 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.202 -6.631 -7.188 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.616 -8.060 -6.212 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.297 -6.981 -5.697 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.261 -3.114 -6.644 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.448 -4.234 -7.353 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.745 -4.726 -7.194 1.00 0.00 H new ATOM 514 N HIS A 35 8.802 -4.895 -2.413 1.00 0.00 N ATOM 515 CA HIS A 35 9.613 -3.984 -1.613 1.00 0.00 C ATOM 516 C HIS A 35 9.764 -4.502 -0.185 1.00 0.00 C ATOM 517 O HIS A 35 10.625 -4.042 0.566 1.00 0.00 O ATOM 518 CB HIS A 35 8.988 -2.589 -1.599 1.00 0.00 C ATOM 519 CG HIS A 35 8.690 -2.052 -2.965 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.511 -1.820 -3.587 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.673 -1.687 -3.860 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.800 -1.324 -4.835 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.111 -1.253 -4.974 1.00 0.00 N flip ATOM 0 H HIS A 35 7.797 -4.732 -2.349 1.00 0.00 H new ATOM 0 HA HIS A 35 10.603 -3.925 -2.066 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.065 -2.619 -1.020 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.663 -1.903 -1.087 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.581 -1.983 -3.201 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.736 -1.747 -3.679 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.073 -1.039 -5.581 1.00 0.00 H new ATOM 531 N THR A 36 8.920 -5.460 0.184 1.00 0.00 N ATOM 532 CA THR A 36 8.957 -6.039 1.521 1.00 0.00 C ATOM 533 C THR A 36 9.880 -7.251 1.570 1.00 0.00 C ATOM 534 O THR A 36 9.424 -8.393 1.508 1.00 0.00 O ATOM 535 CB THR A 36 7.552 -6.458 1.991 1.00 0.00 C ATOM 536 OG1 THR A 36 7.106 -7.598 1.249 1.00 0.00 O ATOM 537 CG2 THR A 36 6.561 -5.316 1.820 1.00 0.00 C ATOM 0 H THR A 36 8.202 -5.852 -0.425 1.00 0.00 H new ATOM 0 HA THR A 36 9.340 -5.267 2.189 1.00 0.00 H new ATOM 0 HB THR A 36 7.609 -6.714 3.049 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.881 -8.120 0.953 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.575 -5.636 2.159 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.887 -4.460 2.410 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.509 -5.034 0.769 1.00 0.00 H new