USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 10 ASN :FLIP amide:sc= -0.114 F(o=-0.72,f=-0.11) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.092 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.242 0.191 2.444 1.00 0.00 N ATOM 128 CA TRP A 8 -2.040 -0.621 2.584 1.00 0.00 C ATOM 129 C TRP A 8 -1.513 -1.048 1.217 1.00 0.00 C ATOM 130 O TRP A 8 -0.314 -1.275 1.047 1.00 0.00 O ATOM 131 CB TRP A 8 -2.329 -1.842 3.464 1.00 0.00 C ATOM 132 CG TRP A 8 -2.576 -3.101 2.691 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.775 -3.564 2.237 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.594 -4.054 2.281 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.598 -4.754 1.571 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.265 -5.075 1.585 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.212 -4.139 2.437 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.596 -6.171 1.046 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.452 -5.222 1.903 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.239 -6.228 1.214 1.00 0.00 C ATOM 0 HA TRP A 8 -1.268 -0.021 3.066 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.487 -2.000 4.138 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.199 -1.632 4.086 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.724 -3.069 2.379 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.337 -5.307 1.138 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.329 -3.369 2.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.128 -6.947 0.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.523 -5.297 2.017 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.310 -7.065 0.808 1.00 0.00 H new ATOM 151 N PHE A 9 -2.415 -1.152 0.245 1.00 0.00 N ATOM 152 CA PHE A 9 -2.038 -1.546 -1.107 1.00 0.00 C ATOM 153 C PHE A 9 -1.069 -0.536 -1.704 1.00 0.00 C ATOM 154 O PHE A 9 -0.285 -0.860 -2.596 1.00 0.00 O ATOM 155 CB PHE A 9 -3.278 -1.660 -1.993 1.00 0.00 C ATOM 156 CG PHE A 9 -3.310 -2.907 -2.828 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.413 -4.153 -2.232 1.00 0.00 C ATOM 158 CD2 PHE A 9 -3.240 -2.832 -4.210 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.444 -5.302 -2.998 1.00 0.00 C ATOM 160 CE2 PHE A 9 -3.271 -3.978 -4.982 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.373 -5.215 -4.374 1.00 0.00 C ATOM 0 H PHE A 9 -3.411 -0.969 0.369 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.548 -2.518 -1.056 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.167 -1.632 -1.363 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.325 -0.792 -2.650 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.470 -4.227 -1.156 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.160 -1.867 -4.689 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.524 -6.268 -2.521 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.216 -3.907 -6.058 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.397 -6.112 -4.975 1.00 0.00 H new ATOM 171 N ASN A 10 -1.130 0.692 -1.201 1.00 0.00 N ATOM 172 CA ASN A 10 -0.261 1.756 -1.678 1.00 0.00 C ATOM 173 C ASN A 10 1.046 1.772 -0.895 1.00 0.00 C ATOM 174 O ASN A 10 2.045 2.334 -1.342 1.00 0.00 O ATOM 175 CB ASN A 10 -0.973 3.109 -1.565 1.00 0.00 C ATOM 176 CG ASN A 10 -0.126 4.166 -0.882 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.186 4.205 0.444 1.00 0.00 O flip ATOM 178 ND2 ASN A 10 0.575 4.936 -1.538 1.00 0.00 N flip ATOM 0 H ASN A 10 -1.774 0.973 -0.462 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.027 1.571 -2.726 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.244 3.456 -2.562 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.902 2.980 -1.009 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.590 4.870 -2.556 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.141 5.640 -1.064 1.00 0.00 H new ATOM 185 N ILE A 11 1.027 1.146 0.273 1.00 0.00 N ATOM 186 CA ILE A 11 2.207 1.079 1.126 1.00 0.00 C ATOM 187 C ILE A 11 3.270 0.174 0.518 1.00 0.00 C ATOM 188 O ILE A 11 4.465 0.441 0.631 1.00 0.00 O ATOM 189 CB ILE A 11 1.857 0.572 2.539 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.725 1.414 3.137 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.088 0.610 3.435 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.381 1.053 4.567 1.00 0.00 C ATOM 0 H ILE A 11 0.206 0.676 0.653 1.00 0.00 H new ATOM 0 HA ILE A 11 2.598 2.093 1.204 1.00 0.00 H new ATOM 0 HB ILE A 11 1.518 -0.461 2.468 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.007 2.466 3.096 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.166 1.299 2.519 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.825 0.249 4.429 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.866 -0.026 3.012 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.455 1.634 3.506 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.428 1.692 4.919 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.066 0.010 4.613 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.257 1.196 5.199 1.00 0.00 H new ATOM 204 N THR A 12 2.827 -0.896 -0.133 1.00 0.00 N ATOM 205 CA THR A 12 3.739 -1.842 -0.766 1.00 0.00 C ATOM 206 C THR A 12 4.467 -1.206 -1.947 1.00 0.00 C ATOM 207 O THR A 12 5.268 -1.857 -2.616 1.00 0.00 O ATOM 208 CB THR A 12 2.989 -3.090 -1.260 1.00 0.00 C ATOM 209 OG1 THR A 12 1.644 -2.746 -1.614 1.00 0.00 O ATOM 210 CG2 THR A 12 2.975 -4.174 -0.193 1.00 0.00 C ATOM 0 H THR A 12 1.840 -1.130 -0.236 1.00 0.00 H new ATOM 0 HA THR A 12 4.467 -2.132 -0.009 1.00 0.00 H new ATOM 0 HB THR A 12 3.510 -3.474 -2.137 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.174 -3.546 -1.929 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.439 -5.046 -0.567 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.999 -4.456 0.053 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.478 -3.798 0.701 1.00 0.00 H new ATOM 218 N ASN A 13 4.179 0.067 -2.199 1.00 0.00 N ATOM 219 CA ASN A 13 4.803 0.790 -3.301 1.00 0.00 C ATOM 220 C ASN A 13 6.059 1.524 -2.838 1.00 0.00 C ATOM 221 O ASN A 13 7.120 1.397 -3.450 1.00 0.00 O ATOM 222 CB ASN A 13 3.815 1.785 -3.911 1.00 0.00 C ATOM 223 CG ASN A 13 3.046 1.196 -5.077 1.00 0.00 C ATOM 224 OD1 ASN A 13 3.301 1.527 -6.235 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.098 0.316 -4.777 1.00 0.00 N ATOM 0 H ASN A 13 3.517 0.619 -1.654 1.00 0.00 H new ATOM 0 HA ASN A 13 5.091 0.061 -4.058 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.113 2.112 -3.144 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.356 2.670 -4.246 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.548 -0.114 -5.520 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.920 0.070 -3.803 1.00 0.00 H new ATOM 232 N TRP A 14 5.937 2.293 -1.757 1.00 0.00 N ATOM 233 CA TRP A 14 7.073 3.041 -1.227 1.00 0.00 C ATOM 234 C TRP A 14 7.866 2.201 -0.234 1.00 0.00 C ATOM 235 O TRP A 14 9.096 2.245 -0.218 1.00 0.00 O ATOM 236 CB TRP A 14 6.624 4.350 -0.567 1.00 0.00 C ATOM 237 CG TRP A 14 5.314 4.262 0.156 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.069 4.278 -0.400 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.119 4.164 1.572 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.113 4.187 0.579 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.732 4.118 1.799 1.00 0.00 C ATOM 242 CE3 TRP A 14 5.983 4.108 2.670 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.189 4.019 3.078 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.443 4.010 3.938 1.00 0.00 C ATOM 245 CH2 TRP A 14 4.057 3.967 4.133 1.00 0.00 C ATOM 0 H TRP A 14 5.069 2.413 -1.235 1.00 0.00 H new ATOM 0 HA TRP A 14 7.718 3.287 -2.070 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.393 4.670 0.137 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.551 5.122 -1.333 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.865 4.352 -1.458 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.105 4.173 0.424 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.053 4.141 2.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.120 3.985 3.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.101 3.966 4.793 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.666 3.891 5.137 1.00 0.00 H new ATOM 256 N LEU A 15 7.161 1.431 0.590 1.00 0.00 N ATOM 257 CA LEU A 15 7.818 0.580 1.573 1.00 0.00 C ATOM 258 C LEU A 15 8.735 -0.415 0.869 1.00 0.00 C ATOM 259 O LEU A 15 9.825 -0.721 1.353 1.00 0.00 O ATOM 260 CB LEU A 15 6.779 -0.145 2.443 1.00 0.00 C ATOM 261 CG LEU A 15 6.489 -1.598 2.065 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.497 -2.533 2.715 1.00 0.00 C ATOM 263 CD2 LEU A 15 5.074 -1.982 2.468 1.00 0.00 C ATOM 0 H LEU A 15 6.142 1.380 0.596 1.00 0.00 H new ATOM 0 HA LEU A 15 8.424 1.203 2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.119 -0.120 3.478 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.845 0.415 2.401 1.00 0.00 H new ATOM 0 HG LEU A 15 6.579 -1.693 0.983 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.273 -3.562 2.433 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.501 -2.275 2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.440 -2.433 3.799 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.886 -3.019 2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.959 -1.868 3.546 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.362 -1.335 1.956 1.00 0.00 H new ATOM 275 N TRP A 16 8.291 -0.901 -0.288 1.00 0.00 N ATOM 276 CA TRP A 16 9.076 -1.844 -1.073 1.00 0.00 C ATOM 277 C TRP A 16 10.334 -1.160 -1.587 1.00 0.00 C ATOM 278 O TRP A 16 11.370 -1.795 -1.782 1.00 0.00 O ATOM 279 CB TRP A 16 8.251 -2.376 -2.246 1.00 0.00 C ATOM 280 CG TRP A 16 8.122 -3.868 -2.258 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.582 -4.721 -3.218 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.486 -4.684 -1.267 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.277 -6.018 -2.884 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.603 -6.022 -1.690 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.832 -4.415 -0.062 1.00 0.00 C ATOM 286 CZ2 TRP A 16 7.090 -7.085 -0.951 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.323 -5.470 0.671 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.455 -6.791 0.224 1.00 0.00 C ATOM 0 H TRP A 16 7.391 -0.656 -0.701 1.00 0.00 H new ATOM 0 HA TRP A 16 9.358 -2.684 -0.438 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.256 -1.934 -2.210 1.00 0.00 H new ATOM 0 HB3 TRP A 16 8.710 -2.051 -3.180 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.109 -4.420 -4.111 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.513 -6.844 -3.434 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.726 -3.400 0.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.190 -8.104 -1.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.815 -5.273 1.604 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.047 -7.594 0.820 1.00 0.00 H new ATOM 299 N TYR A 17 10.227 0.148 -1.794 1.00 0.00 N ATOM 300 CA TYR A 17 11.343 0.949 -2.274 1.00 0.00 C ATOM 301 C TYR A 17 12.325 1.217 -1.137 1.00 0.00 C ATOM 302 O TYR A 17 13.529 1.350 -1.357 1.00 0.00 O ATOM 303 CB TYR A 17 10.820 2.267 -2.866 1.00 0.00 C ATOM 304 CG TYR A 17 11.634 3.490 -2.499 1.00 0.00 C ATOM 305 CD1 TYR A 17 12.738 3.865 -3.253 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.293 4.271 -1.400 1.00 0.00 C ATOM 307 CE1 TYR A 17 13.482 4.983 -2.922 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.031 5.391 -1.064 1.00 0.00 C ATOM 309 CZ TYR A 17 13.124 5.742 -1.828 1.00 0.00 C ATOM 310 OH TYR A 17 13.861 6.856 -1.496 1.00 0.00 O ATOM 0 H TYR A 17 9.370 0.678 -1.635 1.00 0.00 H new ATOM 0 HA TYR A 17 11.869 0.401 -3.056 1.00 0.00 H new ATOM 0 HB2 TYR A 17 10.793 2.177 -3.952 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.793 2.417 -2.533 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.020 3.274 -4.112 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.438 3.998 -0.799 1.00 0.00 H new ATOM 0 HE1 TYR A 17 14.339 5.260 -3.518 1.00 0.00 H new ATOM 0 HE2 TYR A 17 11.753 5.988 -0.208 1.00 0.00 H new ATOM 0 HH TYR A 17 13.475 7.278 -0.700 1.00 0.00 H new ATOM 320 N ILE A 18 11.796 1.292 0.080 1.00 0.00 N ATOM 321 CA ILE A 18 12.613 1.541 1.260 1.00 0.00 C ATOM 322 C ILE A 18 13.540 0.361 1.542 1.00 0.00 C ATOM 323 O ILE A 18 14.706 0.546 1.893 1.00 0.00 O ATOM 324 CB ILE A 18 11.733 1.808 2.501 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.969 3.124 2.335 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.581 1.840 3.764 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.635 3.145 3.051 1.00 0.00 C ATOM 0 H ILE A 18 10.801 1.183 0.274 1.00 0.00 H new ATOM 0 HA ILE A 18 13.214 2.427 1.055 1.00 0.00 H new ATOM 0 HB ILE A 18 11.012 0.996 2.595 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.585 3.942 2.709 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.805 3.308 1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.942 2.029 4.627 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.084 0.881 3.889 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.325 2.632 3.683 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.150 4.108 2.889 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.000 2.349 2.661 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.793 2.993 4.119 1.00 0.00 H new