USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 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 : amide:sc= -2.23 K(o=-2.2,f=-0.34) USER MOD Single : A 12 THR OG1 : rot 48:sc= 0.577 USER MOD Single : A 13 ASN : amide:sc= -2.27 K(o=-2.3,f=-0.37) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.171 0.802 2.110 1.00 0.00 N ATOM 128 CA TRP A 8 -1.964 0.015 2.317 1.00 0.00 C ATOM 129 C TRP A 8 -1.434 -0.519 0.989 1.00 0.00 C ATOM 130 O TRP A 8 -0.250 -0.830 0.863 1.00 0.00 O ATOM 131 CB TRP A 8 -2.248 -1.131 3.295 1.00 0.00 C ATOM 132 CG TRP A 8 -2.496 -2.449 2.631 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.695 -2.950 2.223 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.514 -3.429 2.298 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.518 -4.191 1.657 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.184 -4.506 1.692 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.131 -3.497 2.455 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.513 -5.641 1.243 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.535 -4.619 2.011 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.155 -5.680 1.410 1.00 0.00 C ATOM 0 HA TRP A 8 -1.195 0.656 2.748 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.403 -1.232 3.976 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.116 -0.872 3.901 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.645 -2.447 2.328 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.257 -4.780 1.274 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.410 -2.684 2.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.044 -6.460 0.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.607 -4.681 2.128 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.395 -6.546 1.072 1.00 0.00 H new ATOM 151 N PHE A 9 -2.318 -0.612 0.000 1.00 0.00 N ATOM 152 CA PHE A 9 -1.934 -1.096 -1.319 1.00 0.00 C ATOM 153 C PHE A 9 -0.915 -0.157 -1.947 1.00 0.00 C ATOM 154 O PHE A 9 -0.066 -0.578 -2.733 1.00 0.00 O ATOM 155 CB PHE A 9 -3.161 -1.211 -2.224 1.00 0.00 C ATOM 156 CG PHE A 9 -3.050 -2.296 -3.258 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.282 -3.619 -2.920 1.00 0.00 C ATOM 158 CD2 PHE A 9 -2.717 -1.990 -4.568 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.182 -4.619 -3.870 1.00 0.00 C ATOM 160 CE2 PHE A 9 -2.615 -2.985 -5.522 1.00 0.00 C ATOM 161 CZ PHE A 9 -2.849 -4.301 -5.172 1.00 0.00 C ATOM 0 H PHE A 9 -3.302 -0.359 0.088 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.486 -2.084 -1.207 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.040 -1.398 -1.607 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.321 -0.257 -2.727 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.544 -3.872 -1.903 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.535 -0.963 -4.847 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.364 -5.647 -3.594 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.353 -2.734 -6.539 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.772 -5.080 -5.916 1.00 0.00 H new ATOM 171 N ASN A 10 -1.003 1.120 -1.587 1.00 0.00 N ATOM 172 CA ASN A 10 -0.085 2.123 -2.108 1.00 0.00 C ATOM 173 C ASN A 10 1.203 2.139 -1.300 1.00 0.00 C ATOM 174 O ASN A 10 2.221 2.667 -1.744 1.00 0.00 O ATOM 175 CB ASN A 10 -0.735 3.510 -2.089 1.00 0.00 C ATOM 176 CG ASN A 10 -1.143 3.946 -0.693 1.00 0.00 C ATOM 177 OD1 ASN A 10 -2.329 3.997 -0.369 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.160 4.269 0.140 1.00 0.00 N ATOM 0 H ASN A 10 -1.701 1.483 -0.937 1.00 0.00 H new ATOM 0 HA ASN A 10 0.153 1.863 -3.140 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.039 4.239 -2.504 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.613 3.504 -2.735 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.375 4.574 1.089 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.810 4.212 -0.170 1.00 0.00 H new ATOM 185 N ILE A 11 1.147 1.549 -0.113 1.00 0.00 N ATOM 186 CA ILE A 11 2.308 1.486 0.766 1.00 0.00 C ATOM 187 C ILE A 11 3.330 0.484 0.247 1.00 0.00 C ATOM 188 O ILE A 11 4.534 0.673 0.410 1.00 0.00 O ATOM 189 CB ILE A 11 1.910 1.108 2.207 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.800 2.039 2.707 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.125 1.172 3.124 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.396 1.795 4.147 1.00 0.00 C ATOM 0 H ILE A 11 0.309 1.107 0.264 1.00 0.00 H new ATOM 0 HA ILE A 11 2.752 2.482 0.777 1.00 0.00 H new ATOM 0 HB ILE A 11 1.531 0.086 2.214 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.132 3.072 2.603 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.076 1.920 2.069 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.830 0.903 4.138 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.885 0.475 2.770 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.531 2.184 3.121 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.394 2.493 4.427 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.032 0.773 4.255 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.258 1.944 4.797 1.00 0.00 H new ATOM 204 N THR A 12 2.844 -0.578 -0.387 1.00 0.00 N ATOM 205 CA THR A 12 3.720 -1.607 -0.937 1.00 0.00 C ATOM 206 C THR A 12 4.492 -1.081 -2.144 1.00 0.00 C ATOM 207 O THR A 12 5.229 -1.823 -2.794 1.00 0.00 O ATOM 208 CB THR A 12 2.923 -2.855 -1.359 1.00 0.00 C ATOM 209 OG1 THR A 12 1.558 -2.502 -1.611 1.00 0.00 O ATOM 210 CG2 THR A 12 2.984 -3.927 -0.282 1.00 0.00 C ATOM 0 H THR A 12 1.849 -0.749 -0.533 1.00 0.00 H new ATOM 0 HA THR A 12 4.421 -1.881 -0.149 1.00 0.00 H new ATOM 0 HB THR A 12 3.370 -3.253 -2.270 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.526 -1.711 -2.189 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.414 -4.798 -0.603 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.022 -4.215 -0.113 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.560 -3.537 0.644 1.00 0.00 H new ATOM 218 N ASN A 13 4.316 0.204 -2.438 1.00 0.00 N ATOM 219 CA ASN A 13 4.994 0.835 -3.565 1.00 0.00 C ATOM 220 C ASN A 13 6.293 1.497 -3.118 1.00 0.00 C ATOM 221 O ASN A 13 7.331 1.345 -3.762 1.00 0.00 O ATOM 222 CB ASN A 13 4.082 1.874 -4.219 1.00 0.00 C ATOM 223 CG ASN A 13 3.016 1.242 -5.092 1.00 0.00 C ATOM 224 OD1 ASN A 13 3.228 1.014 -6.282 1.00 0.00 O ATOM 225 ND2 ASN A 13 1.861 0.958 -4.502 1.00 0.00 N ATOM 0 H ASN A 13 3.708 0.830 -1.910 1.00 0.00 H new ATOM 0 HA ASN A 13 5.233 0.059 -4.292 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.604 2.473 -3.444 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.684 2.554 -4.821 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.105 0.533 -5.039 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.730 1.165 -3.512 1.00 0.00 H new ATOM 232 N TRP A 14 6.230 2.230 -2.009 1.00 0.00 N ATOM 233 CA TRP A 14 7.406 2.910 -1.478 1.00 0.00 C ATOM 234 C TRP A 14 8.091 2.057 -0.420 1.00 0.00 C ATOM 235 O TRP A 14 9.318 1.981 -0.374 1.00 0.00 O ATOM 236 CB TRP A 14 7.041 4.279 -0.892 1.00 0.00 C ATOM 237 CG TRP A 14 5.691 4.334 -0.239 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.479 4.358 -0.865 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.418 4.390 1.166 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.470 4.415 0.062 1.00 0.00 N ATOM 241 CE2 TRP A 14 4.020 4.439 1.317 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.218 4.400 2.312 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.406 4.499 2.565 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.608 4.460 3.551 1.00 0.00 C ATOM 245 CH2 TRP A 14 4.214 4.509 3.669 1.00 0.00 C ATOM 0 H TRP A 14 5.380 2.367 -1.463 1.00 0.00 H new ATOM 0 HA TRP A 14 8.097 3.065 -2.307 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.797 4.560 -0.159 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.077 5.023 -1.688 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.335 4.335 -1.935 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.472 4.436 -0.148 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.294 4.362 2.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.331 4.536 2.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.217 4.469 4.443 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.767 4.556 4.651 1.00 0.00 H new ATOM 256 N LEU A 15 7.293 1.408 0.423 1.00 0.00 N ATOM 257 CA LEU A 15 7.837 0.553 1.470 1.00 0.00 C ATOM 258 C LEU A 15 8.684 -0.554 0.850 1.00 0.00 C ATOM 259 O LEU A 15 9.727 -0.926 1.387 1.00 0.00 O ATOM 260 CB LEU A 15 6.706 -0.031 2.331 1.00 0.00 C ATOM 261 CG LEU A 15 6.312 -1.476 2.024 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.194 -2.446 2.792 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.847 -1.712 2.358 1.00 0.00 C ATOM 0 H LEU A 15 6.274 1.458 0.401 1.00 0.00 H new ATOM 0 HA LEU A 15 8.475 1.151 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.004 0.030 3.378 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.824 0.599 2.214 1.00 0.00 H new ATOM 0 HG LEU A 15 6.456 -1.651 0.958 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.898 -3.469 2.560 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.235 -2.296 2.506 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.083 -2.270 3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.584 -2.746 2.133 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.679 -1.517 3.417 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.226 -1.042 1.763 1.00 0.00 H new ATOM 275 N TRP A 16 8.234 -1.063 -0.296 1.00 0.00 N ATOM 276 CA TRP A 16 8.959 -2.110 -1.003 1.00 0.00 C ATOM 277 C TRP A 16 10.307 -1.577 -1.467 1.00 0.00 C ATOM 278 O TRP A 16 11.285 -2.317 -1.570 1.00 0.00 O ATOM 279 CB TRP A 16 8.148 -2.600 -2.206 1.00 0.00 C ATOM 280 CG TRP A 16 7.872 -4.073 -2.182 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.229 -4.989 -3.130 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.178 -4.801 -1.162 1.00 0.00 C ATOM 283 NE1 TRP A 16 7.800 -6.241 -2.761 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.153 -6.152 -1.557 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.577 -4.441 0.047 1.00 0.00 C ATOM 286 CZ2 TRP A 16 6.550 -7.142 -0.785 1.00 0.00 C ATOM 287 CZ3 TRP A 16 5.980 -5.425 0.812 1.00 0.00 C ATOM 288 CH2 TRP A 16 5.970 -6.761 0.394 1.00 0.00 C ATOM 0 H TRP A 16 7.371 -0.766 -0.752 1.00 0.00 H new ATOM 0 HA TRP A 16 9.118 -2.949 -0.325 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.201 -2.062 -2.239 1.00 0.00 H new ATOM 0 HB3 TRP A 16 8.686 -2.354 -3.121 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.770 -4.762 -4.037 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.940 -7.098 -3.297 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.579 -3.413 0.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.541 -8.173 -1.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.513 -5.159 1.749 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.495 -7.506 1.015 1.00 0.00 H new ATOM 299 N TYR A 17 10.342 -0.275 -1.736 1.00 0.00 N ATOM 300 CA TYR A 17 11.558 0.391 -2.179 1.00 0.00 C ATOM 301 C TYR A 17 12.489 0.632 -0.993 1.00 0.00 C ATOM 302 O TYR A 17 13.711 0.649 -1.139 1.00 0.00 O ATOM 303 CB TYR A 17 11.199 1.716 -2.871 1.00 0.00 C ATOM 304 CG TYR A 17 12.120 2.873 -2.537 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.281 3.095 -3.267 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.824 3.743 -1.494 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.121 4.150 -2.967 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.660 4.800 -1.188 1.00 0.00 C ATOM 309 CZ TYR A 17 13.807 5.000 -1.928 1.00 0.00 C ATOM 310 OH TYR A 17 14.641 6.052 -1.627 1.00 0.00 O ATOM 0 H TYR A 17 9.534 0.342 -1.653 1.00 0.00 H new ATOM 0 HA TYR A 17 12.078 -0.246 -2.894 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.208 1.561 -3.950 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.180 1.989 -2.597 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.531 2.432 -4.082 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.926 3.590 -0.913 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.020 4.308 -3.544 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.417 5.466 -0.374 1.00 0.00 H new ATOM 0 HH TYR A 17 14.274 6.554 -0.869 1.00 0.00 H new ATOM 320 N ILE A 18 11.894 0.813 0.183 1.00 0.00 N ATOM 321 CA ILE A 18 12.656 1.051 1.403 1.00 0.00 C ATOM 322 C ILE A 18 13.391 -0.210 1.845 1.00 0.00 C ATOM 323 O ILE A 18 14.582 -0.170 2.155 1.00 0.00 O ATOM 324 CB ILE A 18 11.743 1.532 2.550 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.986 2.796 2.133 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.560 1.790 3.808 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.769 3.086 2.988 1.00 0.00 C ATOM 0 H ILE A 18 10.883 0.799 0.316 1.00 0.00 H new ATOM 0 HA ILE A 18 13.383 1.831 1.177 1.00 0.00 H new ATOM 0 HB ILE A 18 11.016 0.749 2.767 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.664 3.648 2.181 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.674 2.696 1.094 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.901 2.129 4.607 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.058 0.870 4.114 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.308 2.557 3.605 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.284 3.996 2.634 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.070 2.252 2.921 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.076 3.219 4.025 1.00 0.00 H new