USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 203 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 12 CYS SG : rot 50:sc= -0.966 USER MOD Set 1.2: A 15 CYS SG : rot -36:sc= -1.32 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -9.63! C(o=-19!,f=-22!) USER MOD Set 1.4: A 32 ASN : amide:sc= -5.39! C(o=-19!,f=-19!) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -1.86 K(o=-19,f=-23!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 35:sc= 1.2 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -33:sc= 0.619 USER MOD Single : A 30 LYS NZ :NH3+ -105:sc= -0.559 (180deg=-2.38!) USER MOD Single : A 31 THR OG1 : rot 80:sc= 0.0607 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -2.335 -7.468 -3.079 1.00 0.00 N ATOM 102 CA TYR A 10 -1.231 -6.579 -3.421 1.00 0.00 C ATOM 103 C TYR A 10 -0.049 -6.791 -2.480 1.00 0.00 C ATOM 104 O TYR A 10 -0.202 -6.777 -1.259 1.00 0.00 O ATOM 105 CB TYR A 10 -1.687 -5.120 -3.363 1.00 0.00 C ATOM 106 CG TYR A 10 -2.595 -4.724 -4.505 1.00 0.00 C ATOM 107 CD1 TYR A 10 -2.072 -4.324 -5.728 1.00 0.00 C ATOM 108 CD2 TYR A 10 -3.977 -4.750 -4.360 1.00 0.00 C ATOM 109 CE1 TYR A 10 -2.899 -3.961 -6.774 1.00 0.00 C ATOM 110 CE2 TYR A 10 -4.811 -4.390 -5.401 1.00 0.00 C ATOM 111 CZ TYR A 10 -4.267 -3.995 -6.606 1.00 0.00 C ATOM 112 OH TYR A 10 -5.094 -3.636 -7.645 1.00 0.00 O ATOM 0 HA TYR A 10 -0.911 -6.813 -4.436 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.206 -4.948 -2.420 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.810 -4.473 -3.366 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.001 -4.296 -5.864 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.406 -5.057 -3.418 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.476 -3.652 -7.718 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.883 -4.418 -5.272 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.029 -3.716 -7.362 1.00 0.00 H new ATOM 122 N SER A 11 1.131 -6.988 -3.059 1.00 0.00 N ATOM 123 CA SER A 11 2.341 -7.207 -2.274 1.00 0.00 C ATOM 124 C SER A 11 3.365 -6.107 -2.535 1.00 0.00 C ATOM 125 O SER A 11 3.636 -5.754 -3.683 1.00 0.00 O ATOM 126 CB SER A 11 2.947 -8.573 -2.602 1.00 0.00 C ATOM 127 OG SER A 11 3.885 -8.965 -1.615 1.00 0.00 O ATOM 0 H SER A 11 1.275 -7.001 -4.069 1.00 0.00 H new ATOM 0 HA SER A 11 2.069 -7.182 -1.219 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.155 -9.318 -2.672 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.434 -8.534 -3.576 1.00 0.00 H new ATOM 0 HG SER A 11 3.587 -8.648 -0.737 1.00 0.00 H new ATOM 133 N CYS A 12 3.931 -5.567 -1.461 1.00 0.00 N ATOM 134 CA CYS A 12 4.925 -4.506 -1.571 1.00 0.00 C ATOM 135 C CYS A 12 6.242 -5.049 -2.118 1.00 0.00 C ATOM 136 O CYS A 12 6.890 -5.903 -1.512 1.00 0.00 O ATOM 137 CB CYS A 12 5.157 -3.853 -0.207 1.00 0.00 C ATOM 138 SG CYS A 12 6.335 -2.463 -0.240 1.00 0.00 S ATOM 0 H CYS A 12 3.718 -5.847 -0.504 1.00 0.00 H new ATOM 0 HA CYS A 12 4.545 -3.757 -2.265 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.202 -3.497 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.522 -4.609 0.488 1.00 0.00 H new ATOM 0 HG CYS A 12 6.006 -1.638 -1.189 1.00 0.00 H new ATOM 143 N PRO A 13 6.648 -4.544 -3.292 1.00 0.00 N ATOM 144 CA PRO A 13 7.890 -4.962 -3.947 1.00 0.00 C ATOM 145 C PRO A 13 9.130 -4.482 -3.200 1.00 0.00 C ATOM 146 O PRO A 13 10.258 -4.705 -3.640 1.00 0.00 O ATOM 147 CB PRO A 13 7.806 -4.300 -5.325 1.00 0.00 C ATOM 148 CG PRO A 13 6.919 -3.120 -5.124 1.00 0.00 C ATOM 149 CD PRO A 13 5.925 -3.523 -4.071 1.00 0.00 C ATOM 0 HA PRO A 13 7.984 -6.047 -3.986 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.791 -3.999 -5.680 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.394 -4.983 -6.068 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.493 -2.250 -4.806 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.416 -2.848 -6.052 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.632 -2.676 -3.450 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.013 -3.925 -4.512 1.00 0.00 H new ATOM 157 N VAL A 14 8.913 -3.822 -2.067 1.00 0.00 N ATOM 158 CA VAL A 14 10.013 -3.311 -1.258 1.00 0.00 C ATOM 159 C VAL A 14 10.341 -4.262 -0.113 1.00 0.00 C ATOM 160 O VAL A 14 11.479 -4.711 0.030 1.00 0.00 O ATOM 161 CB VAL A 14 9.686 -1.922 -0.679 1.00 0.00 C ATOM 162 CG1 VAL A 14 10.893 -1.347 0.047 1.00 0.00 C ATOM 163 CG2 VAL A 14 9.219 -0.982 -1.780 1.00 0.00 C ATOM 0 H VAL A 14 7.986 -3.629 -1.689 1.00 0.00 H new ATOM 0 HA VAL A 14 10.878 -3.228 -1.916 1.00 0.00 H new ATOM 0 HB VAL A 14 8.876 -2.031 0.043 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.642 -0.365 0.449 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.177 -2.011 0.863 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.725 -1.252 -0.650 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.992 -0.005 -1.353 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.006 -0.877 -2.527 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.324 -1.389 -2.250 1.00 0.00 H new ATOM 173 N CYS A 15 9.336 -4.567 0.702 1.00 0.00 N ATOM 174 CA CYS A 15 9.516 -5.466 1.836 1.00 0.00 C ATOM 175 C CYS A 15 8.591 -6.675 1.723 1.00 0.00 C ATOM 176 O CYS A 15 8.127 -7.208 2.730 1.00 0.00 O ATOM 177 CB CYS A 15 9.249 -4.726 3.148 1.00 0.00 C ATOM 178 SG CYS A 15 7.627 -3.899 3.218 1.00 0.00 S ATOM 0 H CYS A 15 8.388 -4.204 0.598 1.00 0.00 H new ATOM 0 HA CYS A 15 10.548 -5.818 1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.320 -5.435 3.973 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.031 -3.982 3.299 1.00 0.00 H new ATOM 0 HG CYS A 15 7.327 -3.432 2.042 1.00 0.00 H new ATOM 183 N GLU A 16 8.328 -7.100 0.492 1.00 0.00 N ATOM 184 CA GLU A 16 7.459 -8.245 0.248 1.00 0.00 C ATOM 185 C GLU A 16 6.345 -8.312 1.289 1.00 0.00 C ATOM 186 O GLU A 16 6.095 -9.363 1.881 1.00 0.00 O ATOM 187 CB GLU A 16 8.269 -9.542 0.268 1.00 0.00 C ATOM 188 CG GLU A 16 7.512 -10.742 -0.276 1.00 0.00 C ATOM 189 CD GLU A 16 7.443 -10.751 -1.791 1.00 0.00 C ATOM 190 OE1 GLU A 16 7.411 -9.655 -2.389 1.00 0.00 O ATOM 191 OE2 GLU A 16 7.420 -11.852 -2.378 1.00 0.00 O ATOM 0 H GLU A 16 8.704 -6.669 -0.352 1.00 0.00 H new ATOM 0 HA GLU A 16 7.007 -8.123 -0.736 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.178 -9.401 -0.316 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.578 -9.752 1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.994 -11.657 0.067 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.500 -10.743 0.130 1.00 0.00 H new ATOM 198 N LYS A 17 5.678 -7.184 1.508 1.00 0.00 N ATOM 199 CA LYS A 17 4.590 -7.113 2.476 1.00 0.00 C ATOM 200 C LYS A 17 3.281 -7.596 1.860 1.00 0.00 C ATOM 201 O LYS A 17 3.135 -7.632 0.638 1.00 0.00 O ATOM 202 CB LYS A 17 4.427 -5.679 2.986 1.00 0.00 C ATOM 203 CG LYS A 17 3.912 -5.596 4.412 1.00 0.00 C ATOM 204 CD LYS A 17 5.050 -5.605 5.418 1.00 0.00 C ATOM 205 CE LYS A 17 4.532 -5.688 6.846 1.00 0.00 C ATOM 206 NZ LYS A 17 5.548 -5.226 7.832 1.00 0.00 N ATOM 0 H LYS A 17 5.872 -6.305 1.028 1.00 0.00 H new ATOM 0 HA LYS A 17 4.839 -7.765 3.314 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.389 -5.169 2.926 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.741 -5.144 2.329 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.324 -4.686 4.535 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.245 -6.436 4.608 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.707 -6.452 5.218 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.649 -4.702 5.299 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.631 -5.082 6.941 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.249 -6.716 7.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.157 -5.298 8.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.398 -5.820 7.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.799 -4.237 7.634 1.00 0.00 H new ATOM 220 N SER A 18 2.332 -7.966 2.713 1.00 0.00 N ATOM 221 CA SER A 18 1.035 -8.449 2.252 1.00 0.00 C ATOM 222 C SER A 18 -0.099 -7.651 2.887 1.00 0.00 C ATOM 223 O SER A 18 0.015 -7.181 4.019 1.00 0.00 O ATOM 224 CB SER A 18 0.875 -9.935 2.581 1.00 0.00 C ATOM 225 OG SER A 18 0.903 -10.153 3.980 1.00 0.00 O ATOM 0 H SER A 18 2.436 -7.941 3.727 1.00 0.00 H new ATOM 0 HA SER A 18 0.988 -8.316 1.171 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.066 -10.302 2.171 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.674 -10.504 2.105 1.00 0.00 H new ATOM 0 HG SER A 18 0.797 -11.110 4.164 1.00 0.00 H new ATOM 231 N PHE A 19 -1.194 -7.502 2.149 1.00 0.00 N ATOM 232 CA PHE A 19 -2.351 -6.760 2.638 1.00 0.00 C ATOM 233 C PHE A 19 -3.646 -7.336 2.072 1.00 0.00 C ATOM 234 O PHE A 19 -3.630 -8.082 1.093 1.00 0.00 O ATOM 235 CB PHE A 19 -2.230 -5.282 2.264 1.00 0.00 C ATOM 236 CG PHE A 19 -1.213 -4.537 3.081 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.118 -4.511 2.698 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.589 -3.864 4.232 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.055 -3.827 3.449 1.00 0.00 C ATOM 240 CE2 PHE A 19 -0.656 -3.178 4.987 1.00 0.00 C ATOM 241 CZ PHE A 19 0.668 -3.159 4.594 1.00 0.00 C ATOM 0 H PHE A 19 -1.305 -7.885 1.210 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.378 -6.852 3.724 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.965 -5.203 1.210 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.202 -4.804 2.385 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.427 -5.031 1.803 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.623 -3.875 4.543 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.090 -3.815 3.140 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.962 -2.658 5.883 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.399 -2.623 5.181 1.00 0.00 H new ATOM 251 N SER A 20 -4.765 -6.984 2.695 1.00 0.00 N ATOM 252 CA SER A 20 -6.069 -7.468 2.257 1.00 0.00 C ATOM 253 C SER A 20 -6.718 -6.482 1.291 1.00 0.00 C ATOM 254 O SER A 20 -7.390 -6.881 0.340 1.00 0.00 O ATOM 255 CB SER A 20 -6.983 -7.695 3.463 1.00 0.00 C ATOM 256 OG SER A 20 -8.150 -8.408 3.090 1.00 0.00 O ATOM 0 H SER A 20 -4.795 -6.365 3.505 1.00 0.00 H new ATOM 0 HA SER A 20 -5.922 -8.415 1.738 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.445 -8.249 4.232 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.262 -6.735 3.898 1.00 0.00 H new ATOM 0 HG SER A 20 -8.717 -8.542 3.878 1.00 0.00 H new ATOM 262 N GLU A 21 -6.512 -5.193 1.543 1.00 0.00 N ATOM 263 CA GLU A 21 -7.078 -4.150 0.696 1.00 0.00 C ATOM 264 C GLU A 21 -5.985 -3.443 -0.100 1.00 0.00 C ATOM 265 O GLU A 21 -4.796 -3.618 0.167 1.00 0.00 O ATOM 266 CB GLU A 21 -7.845 -3.133 1.544 1.00 0.00 C ATOM 267 CG GLU A 21 -8.871 -3.764 2.470 1.00 0.00 C ATOM 268 CD GLU A 21 -10.112 -4.232 1.733 1.00 0.00 C ATOM 269 OE1 GLU A 21 -9.974 -4.718 0.591 1.00 0.00 O ATOM 270 OE2 GLU A 21 -11.218 -4.113 2.299 1.00 0.00 O ATOM 0 H GLU A 21 -5.958 -4.846 2.326 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.767 -4.621 -0.005 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.135 -2.560 2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.349 -2.428 0.883 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.418 -4.611 2.985 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.158 -3.042 3.235 1.00 0.00 H new ATOM 277 N ASP A 22 -6.396 -2.645 -1.079 1.00 0.00 N ATOM 278 CA ASP A 22 -5.453 -1.911 -1.915 1.00 0.00 C ATOM 279 C ASP A 22 -5.092 -0.572 -1.279 1.00 0.00 C ATOM 280 O ASP A 22 -4.028 -0.013 -1.546 1.00 0.00 O ATOM 281 CB ASP A 22 -6.042 -1.685 -3.308 1.00 0.00 C ATOM 282 CG ASP A 22 -7.506 -1.295 -3.262 1.00 0.00 C ATOM 283 OD1 ASP A 22 -7.796 -0.109 -3.004 1.00 0.00 O ATOM 284 OD2 ASP A 22 -8.363 -2.177 -3.484 1.00 0.00 O ATOM 0 H ASP A 22 -7.376 -2.490 -1.313 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.545 -2.507 -2.005 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.477 -0.903 -3.816 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.930 -2.594 -3.898 1.00 0.00 H new ATOM 289 N ARG A 23 -5.986 -0.062 -0.437 1.00 0.00 N ATOM 290 CA ARG A 23 -5.762 1.212 0.234 1.00 0.00 C ATOM 291 C ARG A 23 -4.682 1.081 1.304 1.00 0.00 C ATOM 292 O ARG A 23 -4.134 2.079 1.774 1.00 0.00 O ATOM 293 CB ARG A 23 -7.062 1.715 0.866 1.00 0.00 C ATOM 294 CG ARG A 23 -7.615 0.791 1.939 1.00 0.00 C ATOM 295 CD ARG A 23 -8.982 1.250 2.419 1.00 0.00 C ATOM 296 NE ARG A 23 -8.894 2.431 3.274 1.00 0.00 N ATOM 297 CZ ARG A 23 -8.497 2.394 4.541 1.00 0.00 C ATOM 298 NH1 ARG A 23 -8.154 1.240 5.098 1.00 0.00 N ATOM 299 NH2 ARG A 23 -8.442 3.511 5.254 1.00 0.00 N ATOM 0 H ARG A 23 -6.871 -0.512 -0.204 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.425 1.932 -0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.888 2.699 1.301 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.811 1.840 0.084 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.688 -0.223 1.545 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.925 0.757 2.782 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.613 1.472 1.558 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.464 0.441 2.967 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.152 3.334 2.876 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.195 0.379 4.553 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.849 1.214 6.071 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.705 4.400 4.830 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.137 3.481 6.227 1.00 0.00 H new ATOM 313 N LEU A 24 -4.380 -0.155 1.684 1.00 0.00 N ATOM 314 CA LEU A 24 -3.365 -0.418 2.698 1.00 0.00 C ATOM 315 C LEU A 24 -1.974 -0.476 2.075 1.00 0.00 C ATOM 316 O LEU A 24 -1.036 0.150 2.569 1.00 0.00 O ATOM 317 CB LEU A 24 -3.667 -1.732 3.422 1.00 0.00 C ATOM 318 CG LEU A 24 -5.053 -1.844 4.059 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.313 -3.269 4.523 1.00 0.00 C ATOM 320 CD2 LEU A 24 -5.186 -0.870 5.221 1.00 0.00 C ATOM 0 H LEU A 24 -4.824 -0.992 1.305 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.386 0.400 3.418 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.548 -2.550 2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.918 -1.875 4.201 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.799 -1.586 3.308 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.304 -3.330 4.974 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.260 -3.945 3.669 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.561 -3.555 5.259 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.178 -0.963 5.662 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.431 -1.097 5.974 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.044 0.149 4.860 1.00 0.00 H new ATOM 332 N ILE A 25 -1.850 -1.228 0.987 1.00 0.00 N ATOM 333 CA ILE A 25 -0.574 -1.364 0.295 1.00 0.00 C ATOM 334 C ILE A 25 -0.052 -0.008 -0.167 1.00 0.00 C ATOM 335 O ILE A 25 1.152 0.182 -0.336 1.00 0.00 O ATOM 336 CB ILE A 25 -0.692 -2.299 -0.924 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.696 -2.623 -1.481 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.565 -1.664 -1.996 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.324 -3.851 -0.862 1.00 0.00 C ATOM 0 H ILE A 25 -2.617 -1.752 0.566 1.00 0.00 H new ATOM 0 HA ILE A 25 0.128 -1.797 1.008 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.162 -3.230 -0.606 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.621 -2.767 -2.559 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.352 -1.768 -1.318 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.639 -2.336 -2.851 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.561 -1.480 -1.592 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.122 -0.720 -2.314 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.306 -4.020 -1.305 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.431 -3.703 0.213 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.689 -4.717 -1.047 1.00 0.00 H new ATOM 351 N LYS A 26 -0.967 0.934 -0.369 1.00 0.00 N ATOM 352 CA LYS A 26 -0.601 2.275 -0.808 1.00 0.00 C ATOM 353 C LYS A 26 -0.221 3.153 0.380 1.00 0.00 C ATOM 354 O LYS A 26 0.733 3.927 0.313 1.00 0.00 O ATOM 355 CB LYS A 26 -1.757 2.915 -1.579 1.00 0.00 C ATOM 356 CG LYS A 26 -2.888 3.401 -0.689 1.00 0.00 C ATOM 357 CD LYS A 26 -3.892 4.234 -1.467 1.00 0.00 C ATOM 358 CE LYS A 26 -3.507 5.705 -1.478 1.00 0.00 C ATOM 359 NZ LYS A 26 -4.545 6.546 -2.136 1.00 0.00 N ATOM 0 H LYS A 26 -1.968 0.793 -0.235 1.00 0.00 H new ATOM 0 HA LYS A 26 0.264 2.190 -1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.375 3.756 -2.158 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.152 2.191 -2.291 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.393 2.545 -0.242 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.479 3.993 0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.956 3.866 -2.491 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.882 4.119 -1.025 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.357 6.049 -0.455 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.557 5.828 -1.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.245 7.542 -2.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.671 6.235 -3.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.445 6.449 -1.625 1.00 0.00 H new ATOM 373 N SER A 27 -0.974 3.026 1.468 1.00 0.00 N ATOM 374 CA SER A 27 -0.718 3.809 2.671 1.00 0.00 C ATOM 375 C SER A 27 0.568 3.352 3.353 1.00 0.00 C ATOM 376 O SER A 27 1.235 4.133 4.033 1.00 0.00 O ATOM 377 CB SER A 27 -1.894 3.690 3.643 1.00 0.00 C ATOM 378 OG SER A 27 -1.953 2.396 4.216 1.00 0.00 O ATOM 0 H SER A 27 -1.767 2.388 1.541 1.00 0.00 H new ATOM 0 HA SER A 27 -0.603 4.852 2.378 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.795 4.436 4.431 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.826 3.902 3.119 1.00 0.00 H new ATOM 0 HG SER A 27 -1.638 1.735 3.565 1.00 0.00 H new ATOM 384 N HIS A 28 0.910 2.081 3.167 1.00 0.00 N ATOM 385 CA HIS A 28 2.117 1.518 3.763 1.00 0.00 C ATOM 386 C HIS A 28 3.367 2.151 3.159 1.00 0.00 C ATOM 387 O HIS A 28 4.074 2.908 3.826 1.00 0.00 O ATOM 388 CB HIS A 28 2.151 0.003 3.563 1.00 0.00 C ATOM 389 CG HIS A 28 3.536 -0.565 3.527 1.00 0.00 C ATOM 390 ND1 HIS A 28 4.220 -0.954 4.659 1.00 0.00 N ATOM 391 CD2 HIS A 28 4.365 -0.811 2.485 1.00 0.00 C ATOM 392 CE1 HIS A 28 5.410 -1.413 4.316 1.00 0.00 C ATOM 393 NE2 HIS A 28 5.523 -1.338 3.002 1.00 0.00 N ATOM 0 H HIS A 28 0.369 1.421 2.608 1.00 0.00 H new ATOM 0 HA HIS A 28 2.101 1.735 4.831 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.592 -0.474 4.368 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.642 -0.244 2.632 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.155 -0.627 1.442 1.00 0.00 H new ATOM 0 HE1 HIS A 28 6.163 -1.786 4.995 1.00 0.00 H new ATOM 0 HE2 HIS A 28 6.338 -1.625 2.460 1.00 0.00 H new ATOM 401 N ILE A 29 3.633 1.836 1.896 1.00 0.00 N ATOM 402 CA ILE A 29 4.797 2.374 1.204 1.00 0.00 C ATOM 403 C ILE A 29 5.087 3.804 1.647 1.00 0.00 C ATOM 404 O ILE A 29 6.234 4.161 1.921 1.00 0.00 O ATOM 405 CB ILE A 29 4.604 2.351 -0.324 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.389 0.917 -0.811 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.804 2.978 -1.018 1.00 0.00 C ATOM 408 CD1 ILE A 29 3.978 0.828 -2.264 1.00 0.00 C ATOM 0 H ILE A 29 3.058 1.211 1.331 1.00 0.00 H new ATOM 0 HA ILE A 29 5.642 1.737 1.465 1.00 0.00 H new ATOM 0 HB ILE A 29 3.718 2.935 -0.573 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.309 0.351 -0.667 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.624 0.444 -0.196 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.653 2.955 -2.097 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.915 4.011 -0.689 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.704 2.418 -0.765 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.843 -0.218 -2.541 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.041 1.366 -2.411 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.753 1.272 -2.889 1.00 0.00 H new ATOM 420 N LYS A 30 4.041 4.620 1.717 1.00 0.00 N ATOM 421 CA LYS A 30 4.182 6.012 2.130 1.00 0.00 C ATOM 422 C LYS A 30 4.802 6.107 3.520 1.00 0.00 C ATOM 423 O LYS A 30 5.856 6.719 3.701 1.00 0.00 O ATOM 424 CB LYS A 30 2.819 6.708 2.120 1.00 0.00 C ATOM 425 CG LYS A 30 2.111 6.640 0.778 1.00 0.00 C ATOM 426 CD LYS A 30 2.772 7.544 -0.248 1.00 0.00 C ATOM 427 CE LYS A 30 2.423 9.006 -0.011 1.00 0.00 C ATOM 428 NZ LYS A 30 3.395 9.667 0.902 1.00 0.00 N ATOM 0 H LYS A 30 3.086 4.342 1.493 1.00 0.00 H new ATOM 0 HA LYS A 30 4.844 6.510 1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.183 6.254 2.880 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.952 7.753 2.398 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.115 5.612 0.415 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.068 6.930 0.901 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.854 7.415 -0.204 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.456 7.251 -1.249 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.404 9.534 -0.964 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.421 9.076 0.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.962 9.791 1.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.246 9.076 0.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.657 10.596 0.516 1.00 0.00 H new ATOM 442 N THR A 31 4.144 5.496 4.500 1.00 0.00 N ATOM 443 CA THR A 31 4.632 5.512 5.874 1.00 0.00 C ATOM 444 C THR A 31 5.899 4.676 6.017 1.00 0.00 C ATOM 445 O THR A 31 6.956 5.192 6.378 1.00 0.00 O ATOM 446 CB THR A 31 3.568 4.982 6.854 1.00 0.00 C ATOM 447 OG1 THR A 31 2.328 5.669 6.649 1.00 0.00 O ATOM 448 CG2 THR A 31 4.021 5.163 8.294 1.00 0.00 C ATOM 0 H THR A 31 3.272 4.984 4.368 1.00 0.00 H new ATOM 0 HA THR A 31 4.855 6.551 6.118 1.00 0.00 H new ATOM 0 HB THR A 31 3.429 3.918 6.664 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.867 5.287 5.873 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.254 4.782 8.968 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.950 4.615 8.455 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.185 6.222 8.493 1.00 0.00 H new ATOM 456 N ASN A 32 5.784 3.383 5.732 1.00 0.00 N ATOM 457 CA ASN A 32 6.922 2.476 5.829 1.00 0.00 C ATOM 458 C ASN A 32 8.092 2.978 4.988 1.00 0.00 C ATOM 459 O ASN A 32 9.240 2.971 5.435 1.00 0.00 O ATOM 460 CB ASN A 32 6.520 1.071 5.376 1.00 0.00 C ATOM 461 CG ASN A 32 5.954 0.237 6.509 1.00 0.00 C ATOM 462 OD1 ASN A 32 6.585 -0.714 6.970 1.00 0.00 O ATOM 463 ND2 ASN A 32 4.758 0.592 6.963 1.00 0.00 N ATOM 0 H ASN A 32 4.915 2.940 5.432 1.00 0.00 H new ATOM 0 HA ASN A 32 7.237 2.439 6.872 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.780 1.147 4.580 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.389 0.565 4.956 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.326 0.069 7.725 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.271 1.388 6.550 1.00 0.00 H new ATOM 470 N HIS A 33 7.793 3.416 3.769 1.00 0.00 N ATOM 471 CA HIS A 33 8.820 3.923 2.866 1.00 0.00 C ATOM 472 C HIS A 33 8.570 5.391 2.530 1.00 0.00 C ATOM 473 O HIS A 33 8.002 5.727 1.491 1.00 0.00 O ATOM 474 CB HIS A 33 8.855 3.093 1.582 1.00 0.00 C ATOM 475 CG HIS A 33 8.707 1.621 1.817 1.00 0.00 C ATOM 476 ND1 HIS A 33 9.402 0.942 2.795 1.00 0.00 N ATOM 477 CD2 HIS A 33 7.938 0.699 1.193 1.00 0.00 C ATOM 478 CE1 HIS A 33 9.067 -0.336 2.763 1.00 0.00 C ATOM 479 NE2 HIS A 33 8.179 -0.510 1.800 1.00 0.00 N ATOM 0 H HIS A 33 6.849 3.430 3.384 1.00 0.00 H new ATOM 0 HA HIS A 33 9.784 3.842 3.369 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.057 3.429 0.920 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.797 3.277 1.065 1.00 0.00 H new ATOM 0 HD1 HIS A 33 10.070 1.361 3.442 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.261 0.880 0.371 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.453 -1.107 3.413 1.00 0.00 H new ATOM 487 N PRO A 34 9.004 6.286 3.429 1.00 0.00 N ATOM 488 CA PRO A 34 8.839 7.732 3.250 1.00 0.00 C ATOM 489 C PRO A 34 9.719 8.282 2.133 1.00 0.00 C ATOM 490 O PRO A 34 9.250 9.025 1.272 1.00 0.00 O ATOM 491 CB PRO A 34 9.269 8.308 4.602 1.00 0.00 C ATOM 492 CG PRO A 34 10.195 7.289 5.171 1.00 0.00 C ATOM 493 CD PRO A 34 9.690 5.956 4.690 1.00 0.00 C ATOM 0 HA PRO A 34 7.820 7.994 2.964 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.765 9.271 4.482 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.411 8.471 5.254 1.00 0.00 H new ATOM 0 HG2 PRO A 34 11.218 7.462 4.838 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.203 7.334 6.260 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.506 5.251 4.531 1.00 0.00 H new ATOM 0 HD3 PRO A 34 9.010 5.500 5.410 1.00 0.00 H new ATOM 501 N GLU A 35 10.995 7.911 2.154 1.00 0.00 N ATOM 502 CA GLU A 35 11.939 8.368 1.141 1.00 0.00 C ATOM 503 C GLU A 35 12.517 7.189 0.363 1.00 0.00 C ATOM 504 O GLU A 35 13.705 7.164 0.043 1.00 0.00 O ATOM 505 CB GLU A 35 13.071 9.167 1.791 1.00 0.00 C ATOM 506 CG GLU A 35 13.959 8.335 2.701 1.00 0.00 C ATOM 507 CD GLU A 35 14.908 9.184 3.525 1.00 0.00 C ATOM 508 OE1 GLU A 35 14.520 9.599 4.637 1.00 0.00 O ATOM 509 OE2 GLU A 35 16.039 9.432 3.058 1.00 0.00 O ATOM 0 H GLU A 35 11.399 7.296 2.861 1.00 0.00 H new ATOM 0 HA GLU A 35 11.401 9.012 0.445 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.684 9.614 1.009 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.642 9.987 2.367 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.334 7.742 3.369 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.535 7.634 2.098 1.00 0.00 H new