USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 189 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 -17:sc= -1.64 USER MOD Set 1.2: A 18 CYS SG : rot -62:sc= -0.661 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.04 K(o=-5.7,f=-10!) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-5.7,f=-5.8) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.36 K(o=-5.7,f=-7.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.103 K(o=-0.1,f=-1.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0176 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -5.34! C(o=-5.3!,f=-13!) USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= -0.482 (180deg=-1.79!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.088 -8.658 -4.181 1.00 0.00 N ATOM 100 CA LYS A 11 -6.749 -8.081 -4.212 1.00 0.00 C ATOM 101 C LYS A 11 -6.159 -8.151 -5.617 1.00 0.00 C ATOM 102 O LYS A 11 -5.068 -8.679 -5.833 1.00 0.00 O ATOM 103 CB LYS A 11 -5.834 -8.812 -3.227 1.00 0.00 C ATOM 104 CG LYS A 11 -6.340 -8.788 -1.795 1.00 0.00 C ATOM 105 CD LYS A 11 -5.204 -8.948 -0.799 1.00 0.00 C ATOM 106 CE LYS A 11 -5.633 -8.552 0.605 1.00 0.00 C ATOM 107 NZ LYS A 11 -6.409 -9.633 1.274 1.00 0.00 N ATOM 0 HA LYS A 11 -6.825 -7.034 -3.920 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.723 -9.848 -3.547 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.843 -8.360 -3.261 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.860 -7.848 -1.608 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.066 -9.588 -1.651 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.863 -9.983 -0.798 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.358 -8.334 -1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.751 -8.316 1.201 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.238 -7.647 0.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.683 -9.324 2.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.264 -9.841 0.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.823 -10.490 1.342 1.00 0.00 H new ATOM 121 N PRO A 12 -6.895 -7.604 -6.597 1.00 0.00 N ATOM 122 CA PRO A 12 -6.463 -7.590 -7.997 1.00 0.00 C ATOM 123 C PRO A 12 -5.281 -6.655 -8.230 1.00 0.00 C ATOM 124 O PRO A 12 -4.610 -6.731 -9.259 1.00 0.00 O ATOM 125 CB PRO A 12 -7.699 -7.084 -8.745 1.00 0.00 C ATOM 126 CG PRO A 12 -8.453 -6.288 -7.735 1.00 0.00 C ATOM 127 CD PRO A 12 -8.205 -6.957 -6.412 1.00 0.00 C ATOM 0 HA PRO A 12 -6.120 -8.571 -8.327 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.420 -6.472 -9.603 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.298 -7.911 -9.125 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.111 -5.253 -7.719 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.517 -6.268 -7.969 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.185 -6.236 -5.595 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.983 -7.684 -6.177 1.00 0.00 H new ATOM 135 N TYR A 13 -5.031 -5.774 -7.268 1.00 0.00 N ATOM 136 CA TYR A 13 -3.931 -4.823 -7.369 1.00 0.00 C ATOM 137 C TYR A 13 -2.664 -5.386 -6.732 1.00 0.00 C ATOM 138 O TYR A 13 -2.698 -5.931 -5.630 1.00 0.00 O ATOM 139 CB TYR A 13 -4.308 -3.501 -6.698 1.00 0.00 C ATOM 140 CG TYR A 13 -5.605 -2.913 -7.205 1.00 0.00 C ATOM 141 CD1 TYR A 13 -6.830 -3.405 -6.773 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.605 -1.864 -8.116 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.018 -2.871 -7.234 1.00 0.00 C ATOM 144 CE2 TYR A 13 -6.788 -1.322 -8.582 1.00 0.00 C ATOM 145 CZ TYR A 13 -7.991 -1.830 -8.138 1.00 0.00 C ATOM 146 OH TYR A 13 -9.172 -1.294 -8.599 1.00 0.00 O ATOM 0 H TYR A 13 -5.576 -5.699 -6.409 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.736 -4.643 -8.426 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.386 -3.659 -5.622 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.506 -2.781 -6.857 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.854 -4.219 -6.064 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.664 -1.465 -8.466 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.962 -3.266 -6.889 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.771 -0.506 -9.289 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.978 -0.568 -9.228 1.00 0.00 H new ATOM 156 N GLY A 14 -1.544 -5.249 -7.437 1.00 0.00 N ATOM 157 CA GLY A 14 -0.281 -5.748 -6.926 1.00 0.00 C ATOM 158 C GLY A 14 0.849 -4.752 -7.100 1.00 0.00 C ATOM 159 O GLY A 14 1.347 -4.554 -8.208 1.00 0.00 O ATOM 0 H GLY A 14 -1.490 -4.802 -8.352 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.390 -5.988 -5.868 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.026 -6.675 -7.439 1.00 0.00 H new ATOM 163 N CYS A 15 1.253 -4.121 -6.002 1.00 0.00 N ATOM 164 CA CYS A 15 2.329 -3.138 -6.037 1.00 0.00 C ATOM 165 C CYS A 15 3.522 -3.666 -6.829 1.00 0.00 C ATOM 166 O CYS A 15 4.203 -4.596 -6.400 1.00 0.00 O ATOM 167 CB CYS A 15 2.766 -2.779 -4.615 1.00 0.00 C ATOM 168 SG CYS A 15 3.954 -1.400 -4.529 1.00 0.00 S ATOM 0 H CYS A 15 0.851 -4.273 -5.077 1.00 0.00 H new ATOM 0 HA CYS A 15 1.954 -2.242 -6.532 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.884 -2.522 -4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.212 -3.658 -4.150 1.00 0.00 H new ATOM 0 HG CYS A 15 4.484 -1.210 -5.701 1.00 0.00 H new ATOM 173 N ASN A 16 3.768 -3.064 -7.988 1.00 0.00 N ATOM 174 CA ASN A 16 4.878 -3.472 -8.841 1.00 0.00 C ATOM 175 C ASN A 16 6.180 -2.816 -8.391 1.00 0.00 C ATOM 176 O ASN A 16 6.997 -2.407 -9.215 1.00 0.00 O ATOM 177 CB ASN A 16 4.589 -3.110 -10.299 1.00 0.00 C ATOM 178 CG ASN A 16 5.249 -4.065 -11.274 1.00 0.00 C ATOM 179 OD1 ASN A 16 5.885 -5.040 -10.872 1.00 0.00 O ATOM 180 ND2 ASN A 16 5.101 -3.789 -12.565 1.00 0.00 N ATOM 0 H ASN A 16 3.214 -2.292 -8.358 1.00 0.00 H new ATOM 0 HA ASN A 16 4.989 -4.553 -8.757 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.512 -3.113 -10.465 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.938 -2.096 -10.495 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.523 -4.396 -13.268 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.565 -2.970 -12.853 1.00 0.00 H new ATOM 187 N GLU A 17 6.365 -2.721 -7.078 1.00 0.00 N ATOM 188 CA GLU A 17 7.568 -2.115 -6.519 1.00 0.00 C ATOM 189 C GLU A 17 8.167 -2.999 -5.429 1.00 0.00 C ATOM 190 O GLU A 17 9.373 -3.250 -5.410 1.00 0.00 O ATOM 191 CB GLU A 17 7.251 -0.730 -5.950 1.00 0.00 C ATOM 192 CG GLU A 17 6.875 0.292 -7.010 1.00 0.00 C ATOM 193 CD GLU A 17 8.085 0.981 -7.611 1.00 0.00 C ATOM 194 OE1 GLU A 17 9.080 0.284 -7.902 1.00 0.00 O ATOM 195 OE2 GLU A 17 8.037 2.215 -7.790 1.00 0.00 O ATOM 0 H GLU A 17 5.698 -3.055 -6.382 1.00 0.00 H new ATOM 0 HA GLU A 17 8.298 -2.012 -7.322 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.432 -0.819 -5.236 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.118 -0.366 -5.398 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.312 -0.202 -7.802 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.216 1.041 -6.570 1.00 0.00 H new ATOM 202 N CYS A 18 7.317 -3.469 -4.523 1.00 0.00 N ATOM 203 CA CYS A 18 7.760 -4.324 -3.429 1.00 0.00 C ATOM 204 C CYS A 18 7.197 -5.735 -3.579 1.00 0.00 C ATOM 205 O CYS A 18 7.893 -6.721 -3.340 1.00 0.00 O ATOM 206 CB CYS A 18 7.331 -3.732 -2.085 1.00 0.00 C ATOM 207 SG CYS A 18 5.534 -3.784 -1.789 1.00 0.00 S ATOM 0 H CYS A 18 6.316 -3.272 -4.525 1.00 0.00 H new ATOM 0 HA CYS A 18 8.848 -4.380 -3.463 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.836 -4.272 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.667 -2.697 -2.032 1.00 0.00 H new ATOM 0 HG CYS A 18 4.925 -3.072 -2.690 1.00 0.00 H new ATOM 212 N GLY A 19 5.931 -5.822 -3.977 1.00 0.00 N ATOM 213 CA GLY A 19 5.296 -7.115 -4.152 1.00 0.00 C ATOM 214 C GLY A 19 4.091 -7.296 -3.251 1.00 0.00 C ATOM 215 O GLY A 19 3.713 -8.421 -2.924 1.00 0.00 O ATOM 0 H GLY A 19 5.334 -5.020 -4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.988 -7.227 -5.192 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.021 -7.903 -3.947 1.00 0.00 H new ATOM 219 N LYS A 20 3.485 -6.185 -2.845 1.00 0.00 N ATOM 220 CA LYS A 20 2.316 -6.224 -1.975 1.00 0.00 C ATOM 221 C LYS A 20 1.028 -6.188 -2.793 1.00 0.00 C ATOM 222 O LYS A 20 1.057 -5.989 -4.008 1.00 0.00 O ATOM 223 CB LYS A 20 2.344 -5.049 -0.995 1.00 0.00 C ATOM 224 CG LYS A 20 3.069 -5.356 0.303 1.00 0.00 C ATOM 225 CD LYS A 20 2.581 -4.472 1.438 1.00 0.00 C ATOM 226 CE LYS A 20 3.042 -4.995 2.790 1.00 0.00 C ATOM 227 NZ LYS A 20 2.180 -4.500 3.899 1.00 0.00 N ATOM 0 H LYS A 20 3.785 -5.245 -3.105 1.00 0.00 H new ATOM 0 HA LYS A 20 2.343 -7.158 -1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.824 -4.197 -1.476 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.320 -4.752 -0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.918 -6.403 0.566 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.141 -5.213 0.165 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.950 -3.457 1.294 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.492 -4.421 1.418 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.032 -6.085 2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.073 -4.688 2.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.527 -4.878 4.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.210 -3.461 3.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.201 -4.815 3.745 1.00 0.00 H new ATOM 241 N THR A 21 -0.101 -6.380 -2.118 1.00 0.00 N ATOM 242 CA THR A 21 -1.399 -6.369 -2.782 1.00 0.00 C ATOM 243 C THR A 21 -2.427 -5.594 -1.965 1.00 0.00 C ATOM 244 O THR A 21 -2.288 -5.448 -0.751 1.00 0.00 O ATOM 245 CB THR A 21 -1.920 -7.798 -3.019 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.941 -8.524 -1.785 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.050 -8.531 -4.029 1.00 0.00 C ATOM 0 H THR A 21 -0.143 -6.545 -1.112 1.00 0.00 H new ATOM 0 HA THR A 21 -1.258 -5.877 -3.745 1.00 0.00 H new ATOM 0 HB THR A 21 -2.933 -7.730 -3.417 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.275 -9.431 -1.945 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.438 -9.538 -4.180 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.060 -7.992 -4.977 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.028 -8.588 -3.655 1.00 0.00 H new ATOM 255 N PHE A 22 -3.460 -5.099 -2.640 1.00 0.00 N ATOM 256 CA PHE A 22 -4.512 -4.339 -1.976 1.00 0.00 C ATOM 257 C PHE A 22 -5.851 -4.532 -2.682 1.00 0.00 C ATOM 258 O PHE A 22 -5.932 -4.472 -3.909 1.00 0.00 O ATOM 259 CB PHE A 22 -4.152 -2.852 -1.941 1.00 0.00 C ATOM 260 CG PHE A 22 -2.752 -2.586 -1.465 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.690 -2.599 -2.355 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.498 -2.323 -0.129 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.401 -2.355 -1.921 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.211 -2.078 0.312 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.161 -2.093 -0.586 1.00 0.00 C ATOM 0 H PHE A 22 -3.590 -5.211 -3.645 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.603 -4.709 -0.955 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.273 -2.433 -2.940 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.854 -2.331 -1.290 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.872 -2.802 -3.400 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.315 -2.309 0.577 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.418 -2.369 -2.625 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.027 -1.875 1.357 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.845 -1.900 -0.245 1.00 0.00 H new ATOM 275 N SER A 23 -6.899 -4.765 -1.898 1.00 0.00 N ATOM 276 CA SER A 23 -8.234 -4.972 -2.448 1.00 0.00 C ATOM 277 C SER A 23 -8.693 -3.748 -3.234 1.00 0.00 C ATOM 278 O SER A 23 -9.312 -3.873 -4.290 1.00 0.00 O ATOM 279 CB SER A 23 -9.229 -5.275 -1.326 1.00 0.00 C ATOM 280 OG SER A 23 -10.384 -5.923 -1.830 1.00 0.00 O ATOM 0 H SER A 23 -6.850 -4.815 -0.880 1.00 0.00 H new ATOM 0 HA SER A 23 -8.193 -5.824 -3.127 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.754 -5.905 -0.574 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.516 -4.348 -0.830 1.00 0.00 H new ATOM 0 HG SER A 23 -11.003 -6.107 -1.093 1.00 0.00 H new ATOM 286 N GLN A 24 -8.386 -2.566 -2.709 1.00 0.00 N ATOM 287 CA GLN A 24 -8.768 -1.319 -3.361 1.00 0.00 C ATOM 288 C GLN A 24 -7.538 -0.485 -3.704 1.00 0.00 C ATOM 289 O GLN A 24 -6.561 -0.463 -2.956 1.00 0.00 O ATOM 290 CB GLN A 24 -9.708 -0.516 -2.460 1.00 0.00 C ATOM 291 CG GLN A 24 -9.125 -0.212 -1.089 1.00 0.00 C ATOM 292 CD GLN A 24 -9.430 -1.294 -0.073 1.00 0.00 C ATOM 293 OE1 GLN A 24 -8.857 -2.383 -0.117 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.337 -1.000 0.852 1.00 0.00 N ATOM 0 H GLN A 24 -7.874 -2.446 -1.835 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.286 -1.566 -4.287 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.959 0.422 -2.955 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.639 -1.069 -2.335 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.045 -0.094 -1.176 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.522 0.738 -0.732 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.788 -0.085 0.852 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.583 -1.689 1.563 1.00 0.00 H new ATOM 303 N LYS A 25 -7.593 0.200 -4.841 1.00 0.00 N ATOM 304 CA LYS A 25 -6.484 1.036 -5.285 1.00 0.00 C ATOM 305 C LYS A 25 -6.266 2.204 -4.328 1.00 0.00 C ATOM 306 O LYS A 25 -5.131 2.536 -3.988 1.00 0.00 O ATOM 307 CB LYS A 25 -6.749 1.564 -6.697 1.00 0.00 C ATOM 308 CG LYS A 25 -5.788 2.658 -7.128 1.00 0.00 C ATOM 309 CD LYS A 25 -4.410 2.099 -7.440 1.00 0.00 C ATOM 310 CE LYS A 25 -4.291 1.692 -8.901 1.00 0.00 C ATOM 311 NZ LYS A 25 -3.061 0.892 -9.155 1.00 0.00 N ATOM 0 H LYS A 25 -8.394 0.193 -5.472 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.582 0.424 -5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.684 0.736 -7.403 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.768 1.947 -6.747 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.184 3.165 -8.008 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.708 3.405 -6.338 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.652 2.846 -7.207 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.214 1.236 -6.804 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.168 1.112 -9.189 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.280 2.584 -9.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.716 1.082 -10.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.327 1.155 -8.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.279 -0.120 -9.058 1.00 0.00 H new ATOM 325 N SER A 26 -7.361 2.821 -3.896 1.00 0.00 N ATOM 326 CA SER A 26 -7.289 3.953 -2.979 1.00 0.00 C ATOM 327 C SER A 26 -6.194 3.740 -1.938 1.00 0.00 C ATOM 328 O SER A 26 -5.521 4.686 -1.528 1.00 0.00 O ATOM 329 CB SER A 26 -8.636 4.159 -2.283 1.00 0.00 C ATOM 330 OG SER A 26 -8.697 5.429 -1.658 1.00 0.00 O ATOM 0 H SER A 26 -8.308 2.556 -4.166 1.00 0.00 H new ATOM 0 HA SER A 26 -7.047 4.844 -3.559 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.443 4.069 -3.011 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.788 3.376 -1.540 1.00 0.00 H new ATOM 0 HG SER A 26 -9.568 5.537 -1.222 1.00 0.00 H new ATOM 336 N ILE A 27 -6.021 2.492 -1.517 1.00 0.00 N ATOM 337 CA ILE A 27 -5.008 2.154 -0.525 1.00 0.00 C ATOM 338 C ILE A 27 -3.642 1.970 -1.177 1.00 0.00 C ATOM 339 O ILE A 27 -2.652 2.566 -0.750 1.00 0.00 O ATOM 340 CB ILE A 27 -5.376 0.870 0.242 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.726 1.038 0.943 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.289 0.524 1.248 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.213 -0.221 1.625 1.00 0.00 C ATOM 0 H ILE A 27 -6.569 1.698 -1.847 1.00 0.00 H new ATOM 0 HA ILE A 27 -4.964 2.986 0.178 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.458 0.049 -0.471 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.646 1.834 1.683 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.469 1.356 0.212 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.564 -0.386 1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.346 0.367 0.725 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.177 1.343 1.959 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.175 -0.028 2.101 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.326 -1.015 0.886 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.490 -0.529 2.380 1.00 0.00 H new ATOM 355 N LEU A 28 -3.594 1.141 -2.214 1.00 0.00 N ATOM 356 CA LEU A 28 -2.349 0.878 -2.927 1.00 0.00 C ATOM 357 C LEU A 28 -1.678 2.181 -3.349 1.00 0.00 C ATOM 358 O LEU A 28 -0.503 2.408 -3.061 1.00 0.00 O ATOM 359 CB LEU A 28 -2.616 0.008 -4.156 1.00 0.00 C ATOM 360 CG LEU A 28 -1.522 0.000 -5.224 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.278 -0.708 -4.709 1.00 0.00 C ATOM 362 CD2 LEU A 28 -2.025 -0.662 -6.499 1.00 0.00 C ATOM 0 H LEU A 28 -4.403 0.639 -2.580 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.678 0.347 -2.252 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.777 -1.017 -3.822 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.545 0.343 -4.618 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.259 1.032 -5.454 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.490 -0.704 -5.483 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.095 -0.191 -3.825 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.526 -1.737 -4.450 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.233 -0.658 -7.248 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.317 -1.690 -6.284 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.886 -0.112 -6.879 1.00 0.00 H new ATOM 374 N SER A 29 -2.434 3.036 -4.031 1.00 0.00 N ATOM 375 CA SER A 29 -1.912 4.317 -4.494 1.00 0.00 C ATOM 376 C SER A 29 -0.957 4.918 -3.467 1.00 0.00 C ATOM 377 O SER A 29 0.227 5.111 -3.742 1.00 0.00 O ATOM 378 CB SER A 29 -3.060 5.289 -4.770 1.00 0.00 C ATOM 379 OG SER A 29 -2.595 6.452 -5.434 1.00 0.00 O ATOM 0 H SER A 29 -3.409 2.865 -4.275 1.00 0.00 H new ATOM 0 HA SER A 29 -1.361 4.144 -5.419 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.818 4.797 -5.379 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.537 5.569 -3.831 1.00 0.00 H new ATOM 0 HG SER A 29 -3.348 7.057 -5.601 1.00 0.00 H new ATOM 385 N ALA A 30 -1.481 5.211 -2.281 1.00 0.00 N ATOM 386 CA ALA A 30 -0.677 5.788 -1.212 1.00 0.00 C ATOM 387 C ALA A 30 0.564 4.943 -0.941 1.00 0.00 C ATOM 388 O ALA A 30 1.669 5.469 -0.809 1.00 0.00 O ATOM 389 CB ALA A 30 -1.507 5.931 0.055 1.00 0.00 C ATOM 0 H ALA A 30 -2.459 5.058 -2.037 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.349 6.777 -1.532 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.893 6.363 0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.359 6.582 -0.140 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.864 4.950 0.369 1.00 0.00 H new ATOM 395 N HIS A 31 0.373 3.630 -0.858 1.00 0.00 N ATOM 396 CA HIS A 31 1.477 2.712 -0.602 1.00 0.00 C ATOM 397 C HIS A 31 2.529 2.806 -1.704 1.00 0.00 C ATOM 398 O HIS A 31 3.705 2.523 -1.477 1.00 0.00 O ATOM 399 CB HIS A 31 0.961 1.276 -0.496 1.00 0.00 C ATOM 400 CG HIS A 31 2.050 0.250 -0.447 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.525 -0.288 0.730 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.758 -0.338 -1.440 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.478 -1.162 0.460 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.638 -1.211 -0.850 1.00 0.00 N ATOM 0 H HIS A 31 -0.535 3.178 -0.964 1.00 0.00 H new ATOM 0 HA HIS A 31 1.940 2.995 0.344 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.347 1.185 0.400 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.315 1.067 -1.348 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.651 -0.154 -2.499 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.032 -1.738 1.187 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.307 -1.802 -1.344 1.00 0.00 H new ATOM 412 N GLN A 32 2.096 3.205 -2.896 1.00 0.00 N ATOM 413 CA GLN A 32 3.000 3.335 -4.032 1.00 0.00 C ATOM 414 C GLN A 32 3.665 4.707 -4.045 1.00 0.00 C ATOM 415 O GLN A 32 4.783 4.862 -4.536 1.00 0.00 O ATOM 416 CB GLN A 32 2.243 3.109 -5.342 1.00 0.00 C ATOM 417 CG GLN A 32 1.977 1.644 -5.647 1.00 0.00 C ATOM 418 CD GLN A 32 1.884 1.365 -7.134 1.00 0.00 C ATOM 419 OE1 GLN A 32 2.691 0.618 -7.689 1.00 0.00 O ATOM 420 NE2 GLN A 32 0.898 1.965 -7.789 1.00 0.00 N ATOM 0 H GLN A 32 1.125 3.444 -3.100 1.00 0.00 H new ATOM 0 HA GLN A 32 3.777 2.577 -3.934 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.292 3.641 -5.299 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.815 3.544 -6.162 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.773 1.037 -5.216 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.048 1.339 -5.165 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.252 2.576 -7.290 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.786 1.815 -8.792 1.00 0.00 H new ATOM 429 N ARG A 33 2.969 5.701 -3.502 1.00 0.00 N ATOM 430 CA ARG A 33 3.491 7.061 -3.452 1.00 0.00 C ATOM 431 C ARG A 33 4.892 7.084 -2.848 1.00 0.00 C ATOM 432 O ARG A 33 5.796 7.738 -3.370 1.00 0.00 O ATOM 433 CB ARG A 33 2.558 7.959 -2.638 1.00 0.00 C ATOM 434 CG ARG A 33 1.274 8.322 -3.365 1.00 0.00 C ATOM 435 CD ARG A 33 0.554 9.474 -2.683 1.00 0.00 C ATOM 436 NE ARG A 33 -0.848 9.557 -3.083 1.00 0.00 N ATOM 437 CZ ARG A 33 -1.691 10.475 -2.621 1.00 0.00 C ATOM 438 NH1 ARG A 33 -1.276 11.382 -1.749 1.00 0.00 N ATOM 439 NH2 ARG A 33 -2.952 10.485 -3.033 1.00 0.00 N ATOM 0 H ARG A 33 2.042 5.590 -3.091 1.00 0.00 H new ATOM 0 HA ARG A 33 3.548 7.439 -4.473 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.307 7.456 -1.704 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.088 8.875 -2.374 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.503 8.594 -4.396 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.618 7.453 -3.403 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.616 9.351 -1.602 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.056 10.410 -2.926 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.200 8.873 -3.753 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.307 11.377 -1.430 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.925 12.085 -1.396 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.275 9.788 -3.704 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.599 11.189 -2.678 1.00 0.00 H new ATOM 453 N THR A 34 5.067 6.365 -1.743 1.00 0.00 N ATOM 454 CA THR A 34 6.356 6.304 -1.066 1.00 0.00 C ATOM 455 C THR A 34 7.378 5.539 -1.899 1.00 0.00 C ATOM 456 O THR A 34 8.581 5.784 -1.803 1.00 0.00 O ATOM 457 CB THR A 34 6.234 5.636 0.316 1.00 0.00 C ATOM 458 OG1 THR A 34 7.478 5.732 1.019 1.00 0.00 O ATOM 459 CG2 THR A 34 5.835 4.174 0.178 1.00 0.00 C ATOM 0 H THR A 34 4.331 5.817 -1.298 1.00 0.00 H new ATOM 0 HA THR A 34 6.693 7.332 -0.935 1.00 0.00 H new ATOM 0 HB THR A 34 5.459 6.156 0.878 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.391 5.306 1.897 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.755 3.724 1.167 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.873 4.106 -0.330 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.590 3.644 -0.402 1.00 0.00 H new ATOM 467 N HIS A 35 6.892 4.610 -2.717 1.00 0.00 N ATOM 468 CA HIS A 35 7.765 3.810 -3.569 1.00 0.00 C ATOM 469 C HIS A 35 8.357 4.658 -4.691 1.00 0.00 C ATOM 470 O HIS A 35 9.573 4.824 -4.782 1.00 0.00 O ATOM 471 CB HIS A 35 6.993 2.629 -4.159 1.00 0.00 C ATOM 472 CG HIS A 35 6.925 1.442 -3.248 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.042 0.854 -2.694 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.864 0.735 -2.793 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.671 -0.165 -1.939 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.354 -0.258 -1.982 1.00 0.00 N ATOM 0 H HIS A 35 5.899 4.393 -2.808 1.00 0.00 H new ATOM 0 HA HIS A 35 8.582 3.431 -2.955 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.980 2.951 -4.398 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.462 2.331 -5.096 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.004 1.158 -2.843 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.825 0.918 -3.025 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.332 -0.812 -1.382 1.00 0.00 H new