USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 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 155:sc= -0.273 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.214 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.375 K(o=-5,f=-10) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.15! C(o=-5!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0037 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.195 USER MOD Single : A 24 GLN : amide:sc= -0.152 X(o=-0.15,f=-0.48) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 32 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 34 THR OG1 : rot -44:sc= 0.717 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.206 -8.307 -3.887 1.00 0.00 N ATOM 100 CA LYS A 11 -6.872 -7.732 -4.015 1.00 0.00 C ATOM 101 C LYS A 11 -6.341 -7.901 -5.434 1.00 0.00 C ATOM 102 O LYS A 11 -5.243 -8.415 -5.654 1.00 0.00 O ATOM 103 CB LYS A 11 -5.914 -8.387 -3.018 1.00 0.00 C ATOM 104 CG LYS A 11 -6.032 -7.835 -1.608 1.00 0.00 C ATOM 105 CD LYS A 11 -5.269 -8.689 -0.609 1.00 0.00 C ATOM 106 CE LYS A 11 -5.747 -8.443 0.814 1.00 0.00 C ATOM 107 NZ LYS A 11 -5.175 -7.190 1.382 1.00 0.00 N ATOM 0 HA LYS A 11 -6.940 -6.666 -3.796 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.104 -9.460 -2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.891 -8.251 -3.368 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.650 -6.815 -1.583 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.083 -7.789 -1.321 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.394 -9.743 -0.859 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.204 -8.469 -0.679 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.835 -8.384 0.827 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.466 -9.288 1.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.524 -7.058 2.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.137 -7.256 1.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.464 -6.380 0.797 1.00 0.00 H new ATOM 121 N PRO A 12 -7.134 -7.460 -6.421 1.00 0.00 N ATOM 122 CA PRO A 12 -6.762 -7.550 -7.836 1.00 0.00 C ATOM 123 C PRO A 12 -5.622 -6.605 -8.198 1.00 0.00 C ATOM 124 O PRO A 12 -5.045 -6.699 -9.281 1.00 0.00 O ATOM 125 CB PRO A 12 -8.045 -7.144 -8.566 1.00 0.00 C ATOM 126 CG PRO A 12 -8.780 -6.289 -7.593 1.00 0.00 C ATOM 127 CD PRO A 12 -8.455 -6.837 -6.232 1.00 0.00 C ATOM 0 HA PRO A 12 -6.401 -8.544 -8.100 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.823 -6.599 -9.483 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.633 -8.017 -8.849 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.471 -5.247 -7.678 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.853 -6.320 -7.780 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.424 -6.050 -5.479 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.198 -7.563 -5.903 1.00 0.00 H new ATOM 135 N TYR A 13 -5.301 -5.696 -7.284 1.00 0.00 N ATOM 136 CA TYR A 13 -4.230 -4.732 -7.508 1.00 0.00 C ATOM 137 C TYR A 13 -2.944 -5.176 -6.816 1.00 0.00 C ATOM 138 O TYR A 13 -2.923 -5.405 -5.607 1.00 0.00 O ATOM 139 CB TYR A 13 -4.645 -3.350 -7.000 1.00 0.00 C ATOM 140 CG TYR A 13 -5.974 -2.879 -7.544 1.00 0.00 C ATOM 141 CD1 TYR A 13 -7.170 -3.322 -6.992 1.00 0.00 C ATOM 142 CD2 TYR A 13 -6.034 -1.989 -8.609 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.386 -2.895 -7.487 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.247 -1.555 -9.110 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.420 -2.011 -8.546 1.00 0.00 C ATOM 146 OH TYR A 13 -9.630 -1.582 -9.040 1.00 0.00 O ATOM 0 H TYR A 13 -5.767 -5.606 -6.381 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.044 -4.677 -8.581 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.695 -3.372 -5.911 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.875 -2.627 -7.269 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.148 -4.012 -6.162 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.117 -1.630 -9.053 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.306 -3.251 -7.048 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.276 -0.863 -9.938 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.478 -0.962 -9.784 1.00 0.00 H new ATOM 156 N GLY A 14 -1.872 -5.295 -7.594 1.00 0.00 N ATOM 157 CA GLY A 14 -0.597 -5.711 -7.040 1.00 0.00 C ATOM 158 C GLY A 14 0.514 -4.723 -7.339 1.00 0.00 C ATOM 159 O GLY A 14 0.682 -4.294 -8.481 1.00 0.00 O ATOM 0 H GLY A 14 -1.864 -5.111 -8.597 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.694 -5.829 -5.961 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.330 -6.687 -7.444 1.00 0.00 H new ATOM 163 N CYS A 15 1.273 -4.361 -6.311 1.00 0.00 N ATOM 164 CA CYS A 15 2.373 -3.416 -6.467 1.00 0.00 C ATOM 165 C CYS A 15 3.545 -4.062 -7.200 1.00 0.00 C ATOM 166 O CYS A 15 3.692 -5.283 -7.202 1.00 0.00 O ATOM 167 CB CYS A 15 2.832 -2.904 -5.100 1.00 0.00 C ATOM 168 SG CYS A 15 4.229 -1.738 -5.173 1.00 0.00 S ATOM 0 H CYS A 15 1.147 -4.708 -5.360 1.00 0.00 H new ATOM 0 HA CYS A 15 2.015 -2.575 -7.061 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.992 -2.417 -4.606 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.115 -3.756 -4.482 1.00 0.00 H new ATOM 0 HG CYS A 15 4.211 -0.973 -4.122 1.00 0.00 H new ATOM 173 N ASN A 16 4.376 -3.232 -7.822 1.00 0.00 N ATOM 174 CA ASN A 16 5.535 -3.722 -8.560 1.00 0.00 C ATOM 175 C ASN A 16 6.830 -3.380 -7.828 1.00 0.00 C ATOM 176 O ASN A 16 7.830 -4.086 -7.954 1.00 0.00 O ATOM 177 CB ASN A 16 5.560 -3.124 -9.968 1.00 0.00 C ATOM 178 CG ASN A 16 6.489 -3.878 -10.900 1.00 0.00 C ATOM 179 OD1 ASN A 16 7.540 -3.370 -11.291 1.00 0.00 O ATOM 180 ND2 ASN A 16 6.104 -5.096 -11.260 1.00 0.00 N ATOM 0 H ASN A 16 4.269 -2.218 -7.830 1.00 0.00 H new ATOM 0 HA ASN A 16 5.455 -4.807 -8.634 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.551 -3.131 -10.381 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.874 -2.082 -9.912 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.688 -5.651 -11.886 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.224 -5.477 -10.911 1.00 0.00 H new ATOM 187 N GLU A 17 6.801 -2.293 -7.063 1.00 0.00 N ATOM 188 CA GLU A 17 7.973 -1.859 -6.311 1.00 0.00 C ATOM 189 C GLU A 17 8.388 -2.916 -5.291 1.00 0.00 C ATOM 190 O GLU A 17 9.561 -3.278 -5.199 1.00 0.00 O ATOM 191 CB GLU A 17 7.688 -0.534 -5.601 1.00 0.00 C ATOM 192 CG GLU A 17 7.453 0.628 -6.551 1.00 0.00 C ATOM 193 CD GLU A 17 8.733 1.357 -6.909 1.00 0.00 C ATOM 194 OE1 GLU A 17 9.780 0.689 -7.036 1.00 0.00 O ATOM 195 OE2 GLU A 17 8.688 2.596 -7.062 1.00 0.00 O ATOM 0 H GLU A 17 5.981 -1.698 -6.948 1.00 0.00 H new ATOM 0 HA GLU A 17 8.793 -1.717 -7.015 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.812 -0.654 -4.964 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.527 -0.294 -4.948 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.983 0.258 -7.462 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.755 1.330 -6.095 1.00 0.00 H new ATOM 202 N CYS A 18 7.418 -3.406 -4.528 1.00 0.00 N ATOM 203 CA CYS A 18 7.680 -4.420 -3.514 1.00 0.00 C ATOM 204 C CYS A 18 7.017 -5.744 -3.884 1.00 0.00 C ATOM 205 O CYS A 18 7.639 -6.803 -3.813 1.00 0.00 O ATOM 206 CB CYS A 18 7.175 -3.949 -2.148 1.00 0.00 C ATOM 207 SG CYS A 18 5.382 -3.636 -2.086 1.00 0.00 S ATOM 0 H CYS A 18 6.442 -3.117 -4.593 1.00 0.00 H new ATOM 0 HA CYS A 18 8.758 -4.575 -3.462 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.428 -4.701 -1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.702 -3.036 -1.873 1.00 0.00 H new ATOM 0 HG CYS A 18 5.014 -3.005 -3.161 1.00 0.00 H new ATOM 212 N GLY A 19 5.750 -5.675 -4.281 1.00 0.00 N ATOM 213 CA GLY A 19 5.024 -6.873 -4.657 1.00 0.00 C ATOM 214 C GLY A 19 3.870 -7.170 -3.720 1.00 0.00 C ATOM 215 O GLY A 19 3.467 -8.323 -3.564 1.00 0.00 O ATOM 0 H GLY A 19 5.214 -4.810 -4.349 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.644 -6.760 -5.672 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.709 -7.721 -4.666 1.00 0.00 H new ATOM 219 N LYS A 20 3.336 -6.127 -3.093 1.00 0.00 N ATOM 220 CA LYS A 20 2.221 -6.280 -2.166 1.00 0.00 C ATOM 221 C LYS A 20 0.898 -5.938 -2.845 1.00 0.00 C ATOM 222 O LYS A 20 0.799 -4.951 -3.574 1.00 0.00 O ATOM 223 CB LYS A 20 2.424 -5.385 -0.941 1.00 0.00 C ATOM 224 CG LYS A 20 3.265 -6.028 0.149 1.00 0.00 C ATOM 225 CD LYS A 20 3.185 -5.246 1.449 1.00 0.00 C ATOM 226 CE LYS A 20 1.918 -5.577 2.222 1.00 0.00 C ATOM 227 NZ LYS A 20 2.053 -6.845 2.991 1.00 0.00 N ATOM 0 H LYS A 20 3.658 -5.166 -3.210 1.00 0.00 H new ATOM 0 HA LYS A 20 2.186 -7.322 -1.846 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.900 -4.456 -1.255 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.450 -5.121 -0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.925 -7.050 0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.303 -6.087 -0.178 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.057 -5.470 2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.213 -4.178 1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.686 -4.760 2.906 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.081 -5.660 1.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.169 -7.036 3.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.249 -7.629 2.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.835 -6.757 3.670 1.00 0.00 H new ATOM 241 N THR A 21 -0.118 -6.760 -2.599 1.00 0.00 N ATOM 242 CA THR A 21 -1.434 -6.544 -3.186 1.00 0.00 C ATOM 243 C THR A 21 -2.360 -5.826 -2.210 1.00 0.00 C ATOM 244 O THR A 21 -2.164 -5.883 -0.996 1.00 0.00 O ATOM 245 CB THR A 21 -2.085 -7.875 -3.609 1.00 0.00 C ATOM 246 OG1 THR A 21 -2.205 -8.743 -2.477 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.266 -8.557 -4.693 1.00 0.00 C ATOM 0 H THR A 21 -0.054 -7.581 -1.997 1.00 0.00 H new ATOM 0 HA THR A 21 -1.289 -5.922 -4.069 1.00 0.00 H new ATOM 0 HB THR A 21 -3.076 -7.659 -4.007 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.621 -9.586 -2.754 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.745 -9.494 -4.975 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.202 -7.905 -5.564 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.263 -8.761 -4.317 1.00 0.00 H new ATOM 255 N PHE A 22 -3.370 -5.151 -2.749 1.00 0.00 N ATOM 256 CA PHE A 22 -4.327 -4.421 -1.925 1.00 0.00 C ATOM 257 C PHE A 22 -5.752 -4.640 -2.425 1.00 0.00 C ATOM 258 O PHE A 22 -5.998 -4.698 -3.629 1.00 0.00 O ATOM 259 CB PHE A 22 -3.998 -2.927 -1.927 1.00 0.00 C ATOM 260 CG PHE A 22 -2.619 -2.617 -1.420 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.531 -2.631 -2.278 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.409 -2.311 -0.085 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.261 -2.347 -1.814 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.141 -2.025 0.385 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.066 -2.042 -0.481 1.00 0.00 C ATOM 0 H PHE A 22 -3.547 -5.094 -3.752 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.256 -4.800 -0.906 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.098 -2.542 -2.942 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.729 -2.401 -1.313 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.677 -2.867 -3.322 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.246 -2.296 0.597 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.579 -2.363 -2.493 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.991 -1.789 1.428 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.926 -1.817 -0.117 1.00 0.00 H new ATOM 275 N SER A 23 -6.689 -4.761 -1.489 1.00 0.00 N ATOM 276 CA SER A 23 -8.089 -4.978 -1.832 1.00 0.00 C ATOM 277 C SER A 23 -8.560 -3.956 -2.862 1.00 0.00 C ATOM 278 O SER A 23 -9.163 -4.312 -3.874 1.00 0.00 O ATOM 279 CB SER A 23 -8.962 -4.896 -0.579 1.00 0.00 C ATOM 280 OG SER A 23 -8.990 -3.577 -0.062 1.00 0.00 O ATOM 0 H SER A 23 -6.503 -4.712 -0.487 1.00 0.00 H new ATOM 0 HA SER A 23 -8.181 -5.974 -2.265 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.976 -5.218 -0.817 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.580 -5.579 0.180 1.00 0.00 H new ATOM 0 HG SER A 23 -9.556 -3.551 0.738 1.00 0.00 H new ATOM 286 N GLN A 24 -8.281 -2.684 -2.595 1.00 0.00 N ATOM 287 CA GLN A 24 -8.676 -1.610 -3.497 1.00 0.00 C ATOM 288 C GLN A 24 -7.469 -0.777 -3.915 1.00 0.00 C ATOM 289 O GLN A 24 -6.494 -0.660 -3.171 1.00 0.00 O ATOM 290 CB GLN A 24 -9.722 -0.714 -2.831 1.00 0.00 C ATOM 291 CG GLN A 24 -9.233 -0.057 -1.550 1.00 0.00 C ATOM 292 CD GLN A 24 -10.362 0.268 -0.593 1.00 0.00 C ATOM 293 OE1 GLN A 24 -11.254 -0.550 -0.366 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.330 1.468 -0.025 1.00 0.00 N ATOM 0 H GLN A 24 -7.783 -2.373 -1.761 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.109 -2.062 -4.389 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.025 0.061 -3.535 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.609 -1.308 -2.609 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.522 -0.719 -1.055 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.697 0.859 -1.798 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.572 2.115 -0.242 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.064 1.743 0.628 1.00 0.00 H new ATOM 303 N LYS A 25 -7.539 -0.199 -5.109 1.00 0.00 N ATOM 304 CA LYS A 25 -6.453 0.624 -5.627 1.00 0.00 C ATOM 305 C LYS A 25 -6.272 1.881 -4.781 1.00 0.00 C ATOM 306 O LYS A 25 -5.175 2.433 -4.701 1.00 0.00 O ATOM 307 CB LYS A 25 -6.727 1.011 -7.082 1.00 0.00 C ATOM 308 CG LYS A 25 -7.528 2.293 -7.230 1.00 0.00 C ATOM 309 CD LYS A 25 -8.967 2.106 -6.777 1.00 0.00 C ATOM 310 CE LYS A 25 -9.830 1.526 -7.886 1.00 0.00 C ATOM 311 NZ LYS A 25 -10.443 2.592 -8.727 1.00 0.00 N ATOM 0 H LYS A 25 -8.338 -0.286 -5.737 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.534 0.040 -5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.777 1.124 -7.604 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.265 0.198 -7.570 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.061 3.085 -6.644 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.512 2.615 -8.271 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.994 1.445 -5.911 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.377 3.065 -6.459 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.224 0.872 -8.513 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.617 0.910 -7.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.024 2.156 -9.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.041 3.201 -8.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.692 3.164 -9.164 1.00 0.00 H new ATOM 325 N SER A 26 -7.354 2.325 -4.151 1.00 0.00 N ATOM 326 CA SER A 26 -7.315 3.518 -3.313 1.00 0.00 C ATOM 327 C SER A 26 -6.203 3.415 -2.273 1.00 0.00 C ATOM 328 O SER A 26 -5.526 4.399 -1.974 1.00 0.00 O ATOM 329 CB SER A 26 -8.662 3.723 -2.618 1.00 0.00 C ATOM 330 OG SER A 26 -8.613 4.822 -1.725 1.00 0.00 O ATOM 0 H SER A 26 -8.269 1.877 -4.205 1.00 0.00 H new ATOM 0 HA SER A 26 -7.111 4.376 -3.954 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.438 3.891 -3.365 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.935 2.819 -2.073 1.00 0.00 H new ATOM 0 HG SER A 26 -9.486 4.933 -1.295 1.00 0.00 H new ATOM 336 N ILE A 27 -6.023 2.218 -1.727 1.00 0.00 N ATOM 337 CA ILE A 27 -4.993 1.985 -0.721 1.00 0.00 C ATOM 338 C ILE A 27 -3.614 1.873 -1.362 1.00 0.00 C ATOM 339 O ILE A 27 -2.635 2.420 -0.853 1.00 0.00 O ATOM 340 CB ILE A 27 -5.276 0.705 0.088 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.687 0.750 0.677 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.241 0.537 1.191 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.109 -0.546 1.335 1.00 0.00 C ATOM 0 H ILE A 27 -6.576 1.394 -1.964 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.010 2.842 -0.048 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.209 -0.153 -0.581 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.740 1.555 1.410 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.395 0.993 -0.115 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.454 -0.372 1.754 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.247 0.466 0.749 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.280 1.396 1.860 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.119 -0.441 1.730 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.088 -1.351 0.600 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.424 -0.781 2.149 1.00 0.00 H new ATOM 355 N LEU A 28 -3.544 1.163 -2.483 1.00 0.00 N ATOM 356 CA LEU A 28 -2.285 0.980 -3.196 1.00 0.00 C ATOM 357 C LEU A 28 -1.686 2.325 -3.595 1.00 0.00 C ATOM 358 O LEU A 28 -0.513 2.595 -3.335 1.00 0.00 O ATOM 359 CB LEU A 28 -2.501 0.116 -4.439 1.00 0.00 C ATOM 360 CG LEU A 28 -1.360 0.108 -5.458 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.094 -0.462 -4.838 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.755 -0.685 -6.694 1.00 0.00 C ATOM 0 H LEU A 28 -4.345 0.705 -2.918 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.587 0.476 -2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.681 -0.910 -4.117 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.407 0.456 -4.941 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.160 1.136 -5.759 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.706 -0.460 -5.578 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.200 0.148 -3.984 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.279 -1.484 -4.507 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.931 -0.680 -7.408 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.983 -1.712 -6.410 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.634 -0.232 -7.151 1.00 0.00 H new ATOM 374 N SER A 29 -2.499 3.166 -4.227 1.00 0.00 N ATOM 375 CA SER A 29 -2.049 4.482 -4.664 1.00 0.00 C ATOM 376 C SER A 29 -1.154 5.127 -3.610 1.00 0.00 C ATOM 377 O SER A 29 0.004 5.448 -3.875 1.00 0.00 O ATOM 378 CB SER A 29 -3.249 5.385 -4.952 1.00 0.00 C ATOM 379 OG SER A 29 -3.677 5.251 -6.296 1.00 0.00 O ATOM 0 H SER A 29 -3.473 2.959 -4.448 1.00 0.00 H new ATOM 0 HA SER A 29 -1.471 4.356 -5.579 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.068 5.132 -4.279 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.983 6.423 -4.754 1.00 0.00 H new ATOM 0 HG SER A 29 -4.446 5.837 -6.454 1.00 0.00 H new ATOM 385 N ALA A 30 -1.701 5.315 -2.413 1.00 0.00 N ATOM 386 CA ALA A 30 -0.953 5.920 -1.318 1.00 0.00 C ATOM 387 C ALA A 30 0.295 5.107 -0.990 1.00 0.00 C ATOM 388 O ALA A 30 1.338 5.663 -0.645 1.00 0.00 O ATOM 389 CB ALA A 30 -1.836 6.054 -0.086 1.00 0.00 C ATOM 0 H ALA A 30 -2.659 5.057 -2.177 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.635 6.914 -1.634 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.264 6.507 0.724 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.695 6.683 -0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.182 5.068 0.222 1.00 0.00 H new ATOM 395 N HIS A 31 0.181 3.787 -1.099 1.00 0.00 N ATOM 396 CA HIS A 31 1.301 2.897 -0.814 1.00 0.00 C ATOM 397 C HIS A 31 2.389 3.035 -1.875 1.00 0.00 C ATOM 398 O HIS A 31 3.533 2.636 -1.659 1.00 0.00 O ATOM 399 CB HIS A 31 0.822 1.446 -0.744 1.00 0.00 C ATOM 400 CG HIS A 31 1.921 0.444 -0.917 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.683 -0.026 0.132 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.384 -0.181 -2.025 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.568 -0.894 -0.323 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.407 -1.007 -1.630 1.00 0.00 N ATOM 0 H HIS A 31 -0.675 3.310 -1.382 1.00 0.00 H new ATOM 0 HA HIS A 31 1.721 3.180 0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.336 1.278 0.217 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.068 1.283 -1.514 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.017 -0.053 -3.033 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.299 -1.422 0.272 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.954 -1.610 -2.245 1.00 0.00 H new ATOM 412 N GLN A 32 2.023 3.602 -3.020 1.00 0.00 N ATOM 413 CA GLN A 32 2.968 3.790 -4.115 1.00 0.00 C ATOM 414 C GLN A 32 3.719 5.109 -3.964 1.00 0.00 C ATOM 415 O GLN A 32 4.764 5.313 -4.582 1.00 0.00 O ATOM 416 CB GLN A 32 2.238 3.756 -5.459 1.00 0.00 C ATOM 417 CG GLN A 32 1.997 2.350 -5.984 1.00 0.00 C ATOM 418 CD GLN A 32 1.264 2.341 -7.311 1.00 0.00 C ATOM 419 OE1 GLN A 32 0.167 2.887 -7.432 1.00 0.00 O ATOM 420 NE2 GLN A 32 1.867 1.717 -8.317 1.00 0.00 N ATOM 0 H GLN A 32 1.080 3.939 -3.214 1.00 0.00 H new ATOM 0 HA GLN A 32 3.691 2.975 -4.082 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.280 4.266 -5.356 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.819 4.315 -6.193 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.953 1.840 -6.098 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.420 1.786 -5.251 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.776 1.278 -8.173 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.421 1.677 -9.233 1.00 0.00 H new ATOM 429 N ARG A 33 3.178 6.001 -3.141 1.00 0.00 N ATOM 430 CA ARG A 33 3.797 7.301 -2.910 1.00 0.00 C ATOM 431 C ARG A 33 5.108 7.152 -2.145 1.00 0.00 C ATOM 432 O ARG A 33 6.042 7.932 -2.333 1.00 0.00 O ATOM 433 CB ARG A 33 2.843 8.214 -2.136 1.00 0.00 C ATOM 434 CG ARG A 33 1.732 8.800 -2.992 1.00 0.00 C ATOM 435 CD ARG A 33 1.090 10.004 -2.321 1.00 0.00 C ATOM 436 NE ARG A 33 0.140 9.611 -1.284 1.00 0.00 N ATOM 437 CZ ARG A 33 -0.677 10.463 -0.674 1.00 0.00 C ATOM 438 NH1 ARG A 33 -0.660 11.749 -0.996 1.00 0.00 N ATOM 439 NH2 ARG A 33 -1.513 10.028 0.261 1.00 0.00 N ATOM 0 H ARG A 33 2.313 5.848 -2.623 1.00 0.00 H new ATOM 0 HA ARG A 33 4.012 7.750 -3.880 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.399 7.650 -1.316 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.414 9.028 -1.690 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.134 9.094 -3.962 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.974 8.039 -3.178 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.866 10.631 -1.883 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.579 10.607 -3.071 1.00 0.00 H new ATOM 0 HE ARG A 33 0.101 8.628 -1.013 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.019 12.087 -1.714 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.288 12.401 -0.526 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.528 9.039 0.511 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.140 10.682 0.729 1.00 0.00 H new ATOM 453 N THR A 34 5.172 6.144 -1.281 1.00 0.00 N ATOM 454 CA THR A 34 6.367 5.893 -0.486 1.00 0.00 C ATOM 455 C THR A 34 7.340 4.984 -1.228 1.00 0.00 C ATOM 456 O THR A 34 8.235 4.391 -0.625 1.00 0.00 O ATOM 457 CB THR A 34 6.016 5.251 0.870 1.00 0.00 C ATOM 458 OG1 THR A 34 7.171 5.230 1.716 1.00 0.00 O ATOM 459 CG2 THR A 34 5.495 3.834 0.679 1.00 0.00 C ATOM 0 H THR A 34 4.409 5.488 -1.114 1.00 0.00 H new ATOM 0 HA THR A 34 6.838 6.860 -0.311 1.00 0.00 H new ATOM 0 HB THR A 34 5.234 5.849 1.339 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.952 4.945 1.197 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.254 3.401 1.650 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.599 3.856 0.059 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.259 3.228 0.191 1.00 0.00 H new ATOM 467 N HIS A 35 7.161 4.880 -2.541 1.00 0.00 N ATOM 468 CA HIS A 35 8.025 4.044 -3.367 1.00 0.00 C ATOM 469 C HIS A 35 8.879 4.899 -4.299 1.00 0.00 C ATOM 470 O HIS A 35 8.563 5.055 -5.479 1.00 0.00 O ATOM 471 CB HIS A 35 7.188 3.059 -4.184 1.00 0.00 C ATOM 472 CG HIS A 35 6.946 1.756 -3.485 1.00 0.00 C ATOM 473 ND1 HIS A 35 7.965 0.919 -3.080 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.794 1.149 -3.119 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.449 -0.147 -2.496 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.133 -0.033 -2.507 1.00 0.00 N ATOM 0 H HIS A 35 6.426 5.364 -3.056 1.00 0.00 H new ATOM 0 HA HIS A 35 8.688 3.485 -2.706 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.228 3.519 -4.420 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.691 2.866 -5.132 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.794 1.524 -3.278 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.008 -0.972 -2.080 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.476 -0.712 -2.123 1.00 0.00 H new