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= -0.117 X(o=-0.12,f=-0.022) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0944 USER MOD Single : A 13 ASN : amide:sc= -0.0188 X(o=-0.019,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -2.970 -0.345 -1.697 1.00 0.00 N ATOM 128 CA TRP A 8 -1.804 0.526 -1.776 1.00 0.00 C ATOM 129 C TRP A 8 -1.344 0.942 -0.382 1.00 0.00 C ATOM 130 O TRP A 8 -0.166 1.224 -0.163 1.00 0.00 O ATOM 131 CB TRP A 8 -2.134 1.753 -2.633 1.00 0.00 C ATOM 132 CG TRP A 8 -2.485 2.971 -1.838 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.714 3.322 -1.367 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.586 3.995 -1.421 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.633 4.511 -0.681 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.333 4.944 -0.701 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.219 4.197 -1.589 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.751 6.083 -0.149 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.358 5.321 -1.044 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.405 6.255 -0.330 1.00 0.00 C ATOM 0 HA TRP A 8 -0.985 -0.020 -2.245 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.279 1.980 -3.269 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.966 1.510 -3.293 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.619 2.750 -1.511 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.412 4.992 -0.231 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.378 3.484 -2.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.339 6.803 0.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.418 5.486 -1.169 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.078 7.127 0.085 1.00 0.00 H new ATOM 151 N PHE A 9 -2.283 0.971 0.560 1.00 0.00 N ATOM 152 CA PHE A 9 -1.978 1.344 1.936 1.00 0.00 C ATOM 153 C PHE A 9 -0.990 0.359 2.549 1.00 0.00 C ATOM 154 O PHE A 9 -0.281 0.684 3.502 1.00 0.00 O ATOM 155 CB PHE A 9 -3.260 1.384 2.768 1.00 0.00 C ATOM 156 CG PHE A 9 -3.230 2.389 3.883 1.00 0.00 C ATOM 157 CD1 PHE A 9 -2.604 2.094 5.084 1.00 0.00 C ATOM 158 CD2 PHE A 9 -3.834 3.628 3.733 1.00 0.00 C ATOM 159 CE1 PHE A 9 -2.580 3.016 6.113 1.00 0.00 C ATOM 160 CE2 PHE A 9 -3.814 4.553 4.759 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.186 4.247 5.951 1.00 0.00 C ATOM 0 H PHE A 9 -3.263 0.740 0.394 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.526 2.336 1.933 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.101 1.609 2.112 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.440 0.395 3.188 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.130 1.133 5.217 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.326 3.873 2.803 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.088 2.774 7.043 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.289 5.514 4.629 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.169 4.969 6.754 1.00 0.00 H new ATOM 171 N ASN A 10 -0.946 -0.844 1.988 1.00 0.00 N ATOM 172 CA ASN A 10 -0.042 -1.878 2.469 1.00 0.00 C ATOM 173 C ASN A 10 1.199 -1.949 1.590 1.00 0.00 C ATOM 174 O ASN A 10 2.226 -2.501 1.986 1.00 0.00 O ATOM 175 CB ASN A 10 -0.756 -3.236 2.503 1.00 0.00 C ATOM 176 CG ASN A 10 0.011 -4.323 1.775 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.763 -5.084 2.384 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.175 -4.401 0.462 1.00 0.00 N ATOM 0 H ASN A 10 -1.527 -1.126 1.199 1.00 0.00 H new ATOM 0 HA ASN A 10 0.269 -1.625 3.483 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.906 -3.536 3.540 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.744 -3.133 2.055 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.315 -5.112 -0.081 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.808 -3.750 -0.003 1.00 0.00 H new ATOM 185 N ILE A 11 1.095 -1.377 0.397 1.00 0.00 N ATOM 186 CA ILE A 11 2.206 -1.365 -0.547 1.00 0.00 C ATOM 187 C ILE A 11 3.289 -0.392 -0.098 1.00 0.00 C ATOM 188 O ILE A 11 4.473 -0.614 -0.342 1.00 0.00 O ATOM 189 CB ILE A 11 1.741 -0.989 -1.970 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.596 -1.905 -2.411 1.00 0.00 C ATOM 191 CG2 ILE A 11 2.906 -1.074 -2.948 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.111 -1.642 -3.822 1.00 0.00 C ATOM 0 H ILE A 11 0.251 -0.914 0.059 1.00 0.00 H new ATOM 0 HA ILE A 11 2.614 -2.376 -0.570 1.00 0.00 H new ATOM 0 HB ILE A 11 1.377 0.038 -1.961 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.924 -2.942 -2.337 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.239 -1.785 -1.721 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.563 -0.806 -3.947 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.692 -0.386 -2.638 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.298 -2.091 -2.960 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.700 -2.329 -4.062 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.249 -0.616 -3.898 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.932 -1.791 -4.523 1.00 0.00 H new ATOM 204 N THR A 12 2.878 0.684 0.566 1.00 0.00 N ATOM 205 CA THR A 12 3.818 1.686 1.055 1.00 0.00 C ATOM 206 C THR A 12 4.677 1.125 2.184 1.00 0.00 C ATOM 207 O THR A 12 5.544 1.816 2.718 1.00 0.00 O ATOM 208 CB THR A 12 3.088 2.942 1.564 1.00 0.00 C ATOM 209 OG1 THR A 12 1.747 2.611 1.944 1.00 0.00 O ATOM 210 CG2 THR A 12 3.062 4.026 0.498 1.00 0.00 C ATOM 0 H THR A 12 1.900 0.884 0.778 1.00 0.00 H new ATOM 0 HA THR A 12 4.454 1.959 0.213 1.00 0.00 H new ATOM 0 HB THR A 12 3.630 3.320 2.431 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.291 3.416 2.268 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.541 4.902 0.883 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.083 4.299 0.232 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.544 3.655 -0.386 1.00 0.00 H new ATOM 218 N ASN A 13 4.427 -0.130 2.547 1.00 0.00 N ATOM 219 CA ASN A 13 5.176 -0.781 3.616 1.00 0.00 C ATOM 220 C ASN A 13 6.417 -1.486 3.071 1.00 0.00 C ATOM 221 O ASN A 13 7.503 -1.371 3.639 1.00 0.00 O ATOM 222 CB ASN A 13 4.287 -1.783 4.353 1.00 0.00 C ATOM 223 CG ASN A 13 3.635 -1.183 5.583 1.00 0.00 C ATOM 224 OD1 ASN A 13 4.246 -1.105 6.648 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.387 -0.753 5.441 1.00 0.00 N ATOM 0 H ASN A 13 3.712 -0.716 2.116 1.00 0.00 H new ATOM 0 HA ASN A 13 5.501 -0.010 4.315 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.514 -2.145 3.676 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.884 -2.647 4.646 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.897 -0.338 6.234 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.918 -0.837 4.539 1.00 0.00 H new ATOM 232 N TRP A 14 6.252 -2.214 1.968 1.00 0.00 N ATOM 233 CA TRP A 14 7.370 -2.931 1.358 1.00 0.00 C ATOM 234 C TRP A 14 8.000 -2.111 0.241 1.00 0.00 C ATOM 235 O TRP A 14 9.224 -2.065 0.112 1.00 0.00 O ATOM 236 CB TRP A 14 6.931 -4.298 0.818 1.00 0.00 C ATOM 237 CG TRP A 14 5.553 -4.316 0.228 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.372 -4.288 0.909 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.213 -4.384 -1.162 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.319 -4.327 0.031 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.808 -4.387 -1.248 1.00 0.00 C ATOM 242 CE3 TRP A 14 5.958 -4.438 -2.343 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.136 -4.445 -2.466 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.290 -4.495 -3.552 1.00 0.00 C ATOM 245 CH2 TRP A 14 3.892 -4.498 -3.605 1.00 0.00 C ATOM 0 H TRP A 14 5.362 -2.323 1.482 1.00 0.00 H new ATOM 0 HA TRP A 14 8.114 -3.092 2.138 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.643 -4.621 0.058 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.976 -5.027 1.627 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.279 -4.242 1.984 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.332 -4.314 0.288 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.038 -4.435 -2.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.057 -4.448 -2.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.857 -4.538 -4.470 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.399 -4.543 -4.565 1.00 0.00 H new ATOM 256 N LEU A 15 7.165 -1.458 -0.563 1.00 0.00 N ATOM 257 CA LEU A 15 7.663 -0.636 -1.658 1.00 0.00 C ATOM 258 C LEU A 15 8.604 0.433 -1.115 1.00 0.00 C ATOM 259 O LEU A 15 9.616 0.759 -1.736 1.00 0.00 O ATOM 260 CB LEU A 15 6.498 -0.007 -2.438 1.00 0.00 C ATOM 261 CG LEU A 15 6.181 1.452 -2.104 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.079 2.392 -2.893 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.720 1.757 -2.387 1.00 0.00 C ATOM 0 H LEU A 15 6.149 -1.482 -0.477 1.00 0.00 H new ATOM 0 HA LEU A 15 8.220 -1.267 -2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.720 -0.076 -3.503 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.603 -0.603 -2.260 1.00 0.00 H new ATOM 0 HG LEU A 15 6.370 1.607 -1.042 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.837 3.424 -2.640 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.122 2.193 -2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.923 2.234 -3.960 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.512 2.799 -2.144 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.509 1.582 -3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.089 1.109 -1.779 1.00 0.00 H new ATOM 275 N TRP A 16 8.270 0.962 0.060 1.00 0.00 N ATOM 276 CA TRP A 16 9.092 1.978 0.701 1.00 0.00 C ATOM 277 C TRP A 16 10.454 1.392 1.044 1.00 0.00 C ATOM 278 O TRP A 16 11.471 2.085 1.019 1.00 0.00 O ATOM 279 CB TRP A 16 8.410 2.492 1.970 1.00 0.00 C ATOM 280 CG TRP A 16 8.192 3.975 1.977 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.690 4.869 2.880 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.417 4.738 1.042 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.277 6.141 2.564 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.495 6.087 1.440 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.668 4.413 -0.092 1.00 0.00 C ATOM 286 CZ2 TRP A 16 6.852 7.108 0.744 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.030 5.428 -0.782 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.126 6.761 -0.362 1.00 0.00 C ATOM 0 H TRP A 16 7.435 0.702 0.585 1.00 0.00 H new ATOM 0 HA TRP A 16 9.221 2.814 0.013 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.448 1.992 2.083 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.016 2.218 2.834 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.318 4.614 3.721 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.514 6.987 3.082 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.589 3.388 -0.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.924 8.136 1.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.448 5.189 -1.660 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.616 7.530 -0.923 1.00 0.00 H new ATOM 299 N TYR A 17 10.456 0.100 1.354 1.00 0.00 N ATOM 300 CA TYR A 17 11.679 -0.612 1.695 1.00 0.00 C ATOM 301 C TYR A 17 12.525 -0.835 0.443 1.00 0.00 C ATOM 302 O TYR A 17 13.755 -0.826 0.500 1.00 0.00 O ATOM 303 CB TYR A 17 11.330 -1.951 2.365 1.00 0.00 C ATOM 304 CG TYR A 17 12.230 -3.102 1.968 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.450 -3.306 2.600 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.858 -3.984 0.960 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.274 -4.356 2.240 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.676 -5.037 0.595 1.00 0.00 C ATOM 309 CZ TYR A 17 13.882 -5.218 1.238 1.00 0.00 C ATOM 310 OH TYR A 17 14.700 -6.264 0.877 1.00 0.00 O ATOM 0 H TYR A 17 9.616 -0.478 1.376 1.00 0.00 H new ATOM 0 HA TYR A 17 12.261 -0.014 2.396 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.377 -1.825 3.447 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.300 -2.209 2.119 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.760 -2.633 3.386 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.914 -3.844 0.454 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.220 -4.500 2.741 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.372 -5.714 -0.190 1.00 0.00 H new ATOM 0 HH TYR A 17 14.277 -6.777 0.157 1.00 0.00 H new ATOM 320 N ILE A 18 11.850 -1.031 -0.686 1.00 0.00 N ATOM 321 CA ILE A 18 12.523 -1.252 -1.959 1.00 0.00 C ATOM 322 C ILE A 18 13.220 0.019 -2.437 1.00 0.00 C ATOM 323 O ILE A 18 14.266 -0.040 -3.084 1.00 0.00 O ATOM 324 CB ILE A 18 11.527 -1.726 -3.039 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.851 -3.026 -2.600 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.232 -1.916 -4.376 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.460 -3.208 -3.167 1.00 0.00 C ATOM 0 H ILE A 18 10.832 -1.041 -0.743 1.00 0.00 H new ATOM 0 HA ILE A 18 13.270 -2.030 -1.799 1.00 0.00 H new ATOM 0 HB ILE A 18 10.762 -0.959 -3.164 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.471 -3.869 -2.905 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.796 -3.047 -1.512 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.512 -2.250 -5.123 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.671 -0.970 -4.693 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.018 -2.664 -4.270 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.043 -4.151 -2.813 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.824 -2.385 -2.841 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.510 -3.219 -4.256 1.00 0.00 H new