USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 Single : A 13 LYS NZ :NH3+ -166:sc= -0.0104 (180deg=-0.177) USER MOD Single : A 16 GLN : amide:sc= 1.11 K(o=1.1,f=-0.64) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.701 K(o=0.7,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ASP A 12 2.499 2.258 1.061 1.00 0.00 N ATOM 138 CA ASP A 12 1.292 2.409 1.863 1.00 0.00 C ATOM 139 C ASP A 12 0.288 3.251 1.110 1.00 0.00 C ATOM 140 O ASP A 12 -0.912 3.186 1.357 1.00 0.00 O ATOM 141 CB ASP A 12 1.586 3.010 3.247 1.00 0.00 C ATOM 142 CG ASP A 12 0.335 3.140 4.118 1.00 0.00 C ATOM 143 OD1 ASP A 12 -0.189 2.109 4.610 1.00 0.00 O ATOM 144 OD2 ASP A 12 -0.137 4.276 4.344 1.00 0.00 O ATOM 0 HA ASP A 12 0.875 1.417 2.037 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.317 2.386 3.761 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.039 3.993 3.122 1.00 0.00 H new ATOM 149 N LYS A 13 0.784 4.042 0.163 1.00 0.00 N ATOM 150 CA LYS A 13 -0.092 4.805 -0.698 1.00 0.00 C ATOM 151 C LYS A 13 -1.007 3.853 -1.445 1.00 0.00 C ATOM 152 O LYS A 13 -2.223 3.952 -1.336 1.00 0.00 O ATOM 153 CB LYS A 13 0.680 5.654 -1.700 1.00 0.00 C ATOM 154 CG LYS A 13 -0.237 6.394 -2.667 1.00 0.00 C ATOM 155 CD LYS A 13 -1.040 7.492 -1.978 1.00 0.00 C ATOM 156 CE LYS A 13 -2.104 8.062 -2.907 1.00 0.00 C ATOM 157 NZ LYS A 13 -1.547 8.470 -4.213 1.00 0.00 N ATOM 0 H LYS A 13 1.780 4.166 -0.021 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.669 5.483 -0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.294 6.376 -1.162 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.359 5.016 -2.265 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.360 6.831 -3.467 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.921 5.684 -3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.513 7.092 -1.081 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.370 8.289 -1.656 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.884 7.316 -3.064 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.576 8.922 -2.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.240 9.060 -4.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.673 9.013 -4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.336 7.624 -4.780 1.00 0.00 H new ATOM 171 N LEU A 14 -0.416 2.905 -2.158 1.00 0.00 N ATOM 172 CA LEU A 14 -1.194 1.928 -2.879 1.00 0.00 C ATOM 173 C LEU A 14 -1.882 0.982 -1.949 1.00 0.00 C ATOM 174 O LEU A 14 -2.943 0.509 -2.262 1.00 0.00 O ATOM 175 CB LEU A 14 -0.393 1.161 -3.938 1.00 0.00 C ATOM 176 CG LEU A 14 -0.277 1.795 -5.339 1.00 0.00 C ATOM 177 CD1 LEU A 14 -1.648 1.984 -5.978 1.00 0.00 C ATOM 178 CD2 LEU A 14 0.478 3.100 -5.298 1.00 0.00 C ATOM 0 H LEU A 14 0.594 2.798 -2.248 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.948 2.499 -3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.615 1.009 -3.553 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.843 0.175 -4.051 1.00 0.00 H new ATOM 0 HG LEU A 14 0.292 1.101 -5.959 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.531 2.433 -6.964 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.140 1.016 -6.076 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.254 2.638 -5.351 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.539 3.517 -6.303 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.043 3.801 -4.646 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.484 2.927 -4.915 1.00 0.00 H new ATOM 190 N TRP A 15 -1.289 0.729 -0.788 1.00 0.00 N ATOM 191 CA TRP A 15 -1.897 -0.147 0.211 1.00 0.00 C ATOM 192 C TRP A 15 -3.275 0.398 0.540 1.00 0.00 C ATOM 193 O TRP A 15 -4.291 -0.299 0.404 1.00 0.00 O ATOM 194 CB TRP A 15 -1.056 -0.175 1.509 1.00 0.00 C ATOM 195 CG TRP A 15 -1.354 -1.270 2.518 1.00 0.00 C ATOM 196 CD1 TRP A 15 -0.492 -2.230 2.909 1.00 0.00 C ATOM 197 CD2 TRP A 15 -2.558 -1.513 3.256 1.00 0.00 C ATOM 198 NE1 TRP A 15 -1.061 -3.049 3.832 1.00 0.00 N ATOM 199 CE2 TRP A 15 -2.336 -2.638 4.061 1.00 0.00 C ATOM 200 CE3 TRP A 15 -3.784 -0.901 3.311 1.00 0.00 C ATOM 201 CZ2 TRP A 15 -3.313 -3.148 4.910 1.00 0.00 C ATOM 202 CZ3 TRP A 15 -4.736 -1.394 4.126 1.00 0.00 C ATOM 203 CH2 TRP A 15 -4.515 -2.503 4.920 1.00 0.00 C ATOM 0 H TRP A 15 -0.387 1.118 -0.513 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.953 -1.159 -0.190 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.006 -0.255 1.227 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.179 0.785 2.010 1.00 0.00 H new ATOM 0 HD1 TRP A 15 0.517 -2.334 2.538 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.605 -3.844 4.280 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.985 -0.030 2.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.129 -4.012 5.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.700 -0.908 4.160 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -5.307 -2.865 5.559 1.00 0.00 H new ATOM 214 N GLN A 16 -3.315 1.675 0.892 1.00 0.00 N ATOM 215 CA GLN A 16 -4.540 2.337 1.326 1.00 0.00 C ATOM 216 C GLN A 16 -5.500 2.597 0.166 1.00 0.00 C ATOM 217 O GLN A 16 -6.545 3.223 0.339 1.00 0.00 O ATOM 218 CB GLN A 16 -4.234 3.647 2.059 1.00 0.00 C ATOM 219 CG GLN A 16 -3.312 3.485 3.260 1.00 0.00 C ATOM 220 CD GLN A 16 -3.822 2.500 4.282 1.00 0.00 C ATOM 221 OE1 GLN A 16 -5.033 2.330 4.459 1.00 0.00 O ATOM 222 NE2 GLN A 16 -2.917 1.832 4.951 1.00 0.00 N ATOM 0 H GLN A 16 -2.497 2.284 0.885 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.032 1.653 2.018 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.780 4.346 1.357 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.172 4.093 2.391 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -2.331 3.161 2.913 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.177 4.455 3.738 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.926 2.000 4.777 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.202 1.143 5.647 1.00 0.00 H new ATOM 231 N ILE A 17 -5.131 2.137 -0.998 1.00 0.00 N ATOM 232 CA ILE A 17 -5.937 2.240 -2.186 1.00 0.00 C ATOM 233 C ILE A 17 -6.304 0.812 -2.681 1.00 0.00 C ATOM 234 O ILE A 17 -7.241 0.617 -3.450 1.00 0.00 O ATOM 235 CB ILE A 17 -5.152 3.053 -3.293 1.00 0.00 C ATOM 236 CG1 ILE A 17 -4.875 4.501 -2.828 1.00 0.00 C ATOM 237 CG2 ILE A 17 -5.860 3.065 -4.637 1.00 0.00 C ATOM 238 CD1 ILE A 17 -6.114 5.314 -2.496 1.00 0.00 C ATOM 0 H ILE A 17 -4.238 1.668 -1.152 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.861 2.776 -1.969 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.205 2.532 -3.433 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.233 4.468 -1.948 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.318 5.018 -3.609 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.271 3.638 -5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.974 2.043 -4.997 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.843 3.523 -4.526 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.819 6.315 -2.180 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.750 5.385 -3.378 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.664 4.827 -1.691 1.00 0.00 H new ATOM 250 N TYR A 18 -5.605 -0.181 -2.155 1.00 0.00 N ATOM 251 CA TYR A 18 -5.744 -1.552 -2.612 1.00 0.00 C ATOM 252 C TYR A 18 -6.403 -2.464 -1.558 1.00 0.00 C ATOM 253 O TYR A 18 -7.193 -3.340 -1.894 1.00 0.00 O ATOM 254 CB TYR A 18 -4.346 -2.041 -3.114 1.00 0.00 C ATOM 255 CG TYR A 18 -3.636 -3.185 -2.423 1.00 0.00 C ATOM 256 CD1 TYR A 18 -3.153 -3.055 -1.149 1.00 0.00 C ATOM 257 CD2 TYR A 18 -3.362 -4.360 -3.108 1.00 0.00 C ATOM 258 CE1 TYR A 18 -2.422 -4.049 -0.553 1.00 0.00 C ATOM 259 CE2 TYR A 18 -2.646 -5.374 -2.515 1.00 0.00 C ATOM 260 CZ TYR A 18 -2.177 -5.212 -1.238 1.00 0.00 C ATOM 261 OH TYR A 18 -1.439 -6.210 -0.648 1.00 0.00 O ATOM 0 H TYR A 18 -4.928 -0.059 -1.402 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.439 -1.602 -3.450 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.460 -2.320 -4.161 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.676 -1.182 -3.084 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.353 -2.147 -0.600 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.716 -4.480 -4.121 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.041 -3.918 0.449 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.455 -6.291 -3.052 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.358 -6.966 -1.266 1.00 0.00 H new ATOM 271 N LEU A 19 -6.092 -2.251 -0.296 1.00 0.00 N ATOM 272 CA LEU A 19 -6.682 -3.041 0.795 1.00 0.00 C ATOM 273 C LEU A 19 -7.570 -2.202 1.659 1.00 0.00 C ATOM 274 O LEU A 19 -8.158 -2.679 2.632 1.00 0.00 O ATOM 275 CB LEU A 19 -5.608 -3.671 1.655 1.00 0.00 C ATOM 276 CG LEU A 19 -5.090 -5.028 1.241 1.00 0.00 C ATOM 277 CD1 LEU A 19 -3.974 -5.428 2.171 1.00 0.00 C ATOM 278 CD2 LEU A 19 -6.202 -6.040 1.321 1.00 0.00 C ATOM 0 H LEU A 19 -5.432 -1.537 0.013 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.278 -3.826 0.330 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.762 -2.985 1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.996 -3.754 2.670 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.720 -4.986 0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.592 -6.407 1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.171 -4.693 2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.351 -5.473 3.193 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.826 -7.018 1.022 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.574 -6.092 2.344 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.012 -5.744 0.655 1.00 0.00 H new ATOM 290 N ASN A 20 -7.634 -0.974 1.338 1.00 0.00 N ATOM 291 CA ASN A 20 -8.454 -0.041 2.044 1.00 0.00 C ATOM 292 C ASN A 20 -9.441 0.562 1.090 1.00 0.00 C ATOM 293 O ASN A 20 -9.039 1.370 0.239 1.00 0.00 O ATOM 294 CB ASN A 20 -7.606 1.013 2.756 1.00 0.00 C ATOM 295 CG ASN A 20 -8.406 2.182 3.295 1.00 0.00 C ATOM 296 OD1 ASN A 20 -8.953 2.128 4.392 1.00 0.00 O ATOM 297 ND2 ASN A 20 -8.430 3.263 2.560 1.00 0.00 N ATOM 298 OXT ASN A 20 -10.612 0.177 1.143 1.00 0.00 O ATOM 0 H ASN A 20 -7.112 -0.566 0.563 1.00 0.00 H new ATOM 0 HA ASN A 20 -9.008 -0.558 2.827 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -7.072 0.540 3.580 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -6.854 1.389 2.063 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.914 4.096 2.894 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.965 3.273 1.652 1.00 0.00 H new