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= 0.0516 F(o=-1.2,f=0.052) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0601 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 3.225 0.226 -2.252 1.00 0.00 N ATOM 128 CA TRP A 8 2.024 -0.590 -2.386 1.00 0.00 C ATOM 129 C TRP A 8 1.527 -1.043 -1.015 1.00 0.00 C ATOM 130 O TRP A 8 0.335 -1.286 -0.826 1.00 0.00 O ATOM 131 CB TRP A 8 2.298 -1.797 -3.294 1.00 0.00 C ATOM 132 CG TRP A 8 2.551 -3.074 -2.552 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.756 -3.555 -2.136 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.571 -4.030 -2.142 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.586 -4.757 -1.491 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.251 -5.069 -1.481 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.184 -4.104 -2.269 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.586 -6.171 -0.948 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.475 -5.195 -1.742 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.225 -6.217 -1.087 1.00 0.00 C ATOM 0 HA TRP A 8 1.242 0.015 -2.846 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.447 -1.938 -3.960 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.161 -1.577 -3.923 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.705 -3.064 -2.290 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.331 -5.324 -1.086 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.364 -3.321 -2.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.124 -6.960 -0.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.549 -5.263 -1.836 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.320 -7.058 -0.684 1.00 0.00 H new ATOM 151 N PHE A 9 2.449 -1.145 -0.062 1.00 0.00 N ATOM 152 CA PHE A 9 2.101 -1.559 1.292 1.00 0.00 C ATOM 153 C PHE A 9 1.194 -0.525 1.945 1.00 0.00 C ATOM 154 O PHE A 9 0.492 -0.820 2.913 1.00 0.00 O ATOM 155 CB PHE A 9 3.365 -1.753 2.133 1.00 0.00 C ATOM 156 CG PHE A 9 3.170 -2.666 3.309 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.297 -4.039 3.167 1.00 0.00 C ATOM 158 CD2 PHE A 9 2.861 -2.151 4.558 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.119 -4.880 4.249 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.682 -2.987 5.643 1.00 0.00 C ATOM 161 CZ PHE A 9 2.811 -4.354 5.488 1.00 0.00 C ATOM 0 H PHE A 9 3.440 -0.947 -0.202 1.00 0.00 H new ATOM 0 HA PHE A 9 1.569 -2.509 1.236 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.155 -2.155 1.499 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.706 -0.781 2.490 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.538 -4.456 2.200 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.759 -1.083 4.685 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.221 -5.948 4.126 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.442 -2.573 6.611 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.671 -5.010 6.335 1.00 0.00 H new ATOM 171 N ASN A 10 1.211 0.688 1.402 1.00 0.00 N ATOM 172 CA ASN A 10 0.388 1.772 1.921 1.00 0.00 C ATOM 173 C ASN A 10 -0.938 1.840 1.176 1.00 0.00 C ATOM 174 O ASN A 10 -1.910 2.417 1.663 1.00 0.00 O ATOM 175 CB ASN A 10 1.136 3.106 1.809 1.00 0.00 C ATOM 176 CG ASN A 10 0.237 4.256 1.392 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.117 4.469 0.086 1.00 0.00 O flip ATOM 178 ND2 ASN A 10 -0.343 4.942 2.233 1.00 0.00 N flip ATOM 0 H ASN A 10 1.788 0.944 0.601 1.00 0.00 H new ATOM 0 HA ASN A 10 0.180 1.577 2.973 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.595 3.341 2.769 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.945 3.003 1.086 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.222 4.742 3.226 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.945 5.710 1.937 1.00 0.00 H new ATOM 185 N ILE A 11 -0.967 1.240 -0.006 1.00 0.00 N ATOM 186 CA ILE A 11 -2.171 1.223 -0.827 1.00 0.00 C ATOM 187 C ILE A 11 -3.225 0.294 -0.237 1.00 0.00 C ATOM 188 O ILE A 11 -4.421 0.546 -0.358 1.00 0.00 O ATOM 189 CB ILE A 11 -1.870 0.787 -2.275 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.674 1.567 -2.827 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.097 0.992 -3.153 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.353 1.249 -4.273 1.00 0.00 C ATOM 0 H ILE A 11 -0.169 0.757 -0.419 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.553 2.244 -0.840 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.619 -0.274 -2.277 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.874 2.634 -2.735 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.202 1.353 -2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.871 0.680 -4.173 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.924 0.397 -2.767 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.375 2.046 -3.149 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.505 1.840 -4.594 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.120 0.189 -4.369 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.213 1.490 -4.898 1.00 0.00 H new ATOM 204 N THR A 12 -2.776 -0.779 0.407 1.00 0.00 N ATOM 205 CA THR A 12 -3.688 -1.742 1.018 1.00 0.00 C ATOM 206 C THR A 12 -4.468 -1.112 2.169 1.00 0.00 C ATOM 207 O THR A 12 -5.302 -1.765 2.795 1.00 0.00 O ATOM 208 CB THR A 12 -2.934 -2.978 1.544 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.597 -2.620 1.918 1.00 0.00 O ATOM 210 CG2 THR A 12 -2.893 -4.075 0.492 1.00 0.00 C ATOM 0 H THR A 12 -1.788 -1.004 0.520 1.00 0.00 H new ATOM 0 HA THR A 12 -4.383 -2.053 0.238 1.00 0.00 H new ATOM 0 HB THR A 12 -3.466 -3.352 2.419 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.128 -3.413 2.252 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.356 -4.937 0.886 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.910 -4.369 0.233 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.384 -3.706 -0.398 1.00 0.00 H new ATOM 218 N ASN A 13 -4.188 0.158 2.445 1.00 0.00 N ATOM 219 CA ASN A 13 -4.862 0.874 3.523 1.00 0.00 C ATOM 220 C ASN A 13 -6.102 1.603 3.009 1.00 0.00 C ATOM 221 O ASN A 13 -7.166 1.543 3.626 1.00 0.00 O ATOM 222 CB ASN A 13 -3.904 1.873 4.174 1.00 0.00 C ATOM 223 CG ASN A 13 -3.086 1.249 5.288 1.00 0.00 C ATOM 224 OD1 ASN A 13 -3.468 1.300 6.457 1.00 0.00 O ATOM 225 ND2 ASN A 13 -1.952 0.658 4.930 1.00 0.00 N ATOM 0 H ASN A 13 -3.499 0.713 1.937 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.178 0.142 4.266 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.232 2.275 3.415 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.474 2.712 4.572 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.359 0.223 5.636 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.674 0.639 3.949 1.00 0.00 H new ATOM 232 N TRP A 14 -5.961 2.292 1.878 1.00 0.00 N ATOM 233 CA TRP A 14 -7.078 3.029 1.293 1.00 0.00 C ATOM 234 C TRP A 14 -7.783 2.197 0.229 1.00 0.00 C ATOM 235 O TRP A 14 -9.011 2.174 0.166 1.00 0.00 O ATOM 236 CB TRP A 14 -6.618 4.367 0.699 1.00 0.00 C ATOM 237 CG TRP A 14 -5.267 4.327 0.048 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.057 4.245 0.674 1.00 0.00 C ATOM 239 CD2 TRP A 14 -4.988 4.388 -1.356 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.045 4.241 -0.252 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.590 4.330 -1.506 1.00 0.00 C ATOM 242 CE3 TRP A 14 -5.784 4.481 -2.500 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -2.973 4.364 -2.754 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.171 4.516 -3.738 1.00 0.00 C ATOM 245 CH2 TRP A 14 -3.777 4.457 -3.857 1.00 0.00 C ATOM 0 H TRP A 14 -5.090 2.355 1.352 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.784 3.239 2.096 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.352 4.695 -0.037 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.604 5.116 1.491 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.917 4.191 1.743 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.049 4.181 -0.041 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -6.860 4.525 -2.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -1.898 4.319 -2.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.777 4.590 -4.629 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.328 4.485 -4.839 1.00 0.00 H new ATOM 256 N LEU A 15 -7.003 1.505 -0.599 1.00 0.00 N ATOM 257 CA LEU A 15 -7.569 0.664 -1.647 1.00 0.00 C ATOM 258 C LEU A 15 -8.520 -0.358 -1.034 1.00 0.00 C ATOM 259 O LEU A 15 -9.576 -0.654 -1.593 1.00 0.00 O ATOM 260 CB LEU A 15 -6.456 -0.034 -2.444 1.00 0.00 C ATOM 261 CG LEU A 15 -6.171 -1.488 -2.060 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.093 -2.432 -2.813 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.716 -1.839 -2.333 1.00 0.00 C ATOM 0 H LEU A 15 -5.984 1.511 -0.564 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.130 1.293 -2.338 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.718 -0.002 -3.502 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.537 0.540 -2.326 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.359 -1.601 -0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.874 -3.460 -2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.130 -2.200 -2.569 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.938 -2.314 -3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.533 -2.877 -2.053 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.502 -1.706 -3.394 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.068 -1.186 -1.748 1.00 0.00 H new ATOM 275 N TRP A 16 -8.140 -0.880 0.129 1.00 0.00 N ATOM 276 CA TRP A 16 -8.959 -1.854 0.836 1.00 0.00 C ATOM 277 C TRP A 16 -10.284 -1.217 1.232 1.00 0.00 C ATOM 278 O TRP A 16 -11.317 -1.884 1.302 1.00 0.00 O ATOM 279 CB TRP A 16 -8.224 -2.354 2.081 1.00 0.00 C ATOM 280 CG TRP A 16 -8.072 -3.843 2.131 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.577 -4.685 3.079 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.361 -4.667 1.200 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.230 -5.983 2.792 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.483 -5.998 1.643 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.636 -4.411 0.033 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.907 -7.067 0.961 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.064 -5.472 -0.644 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.203 -6.786 -0.178 1.00 0.00 C ATOM 0 H TRP A 16 -7.267 -0.643 0.601 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.152 -2.703 0.180 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.236 -1.895 2.118 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.763 -2.022 2.968 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.164 -4.376 3.931 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.486 -6.802 3.344 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.524 -3.401 -0.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.012 -8.081 1.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.501 -5.285 -1.546 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.745 -7.594 -0.729 1.00 0.00 H new ATOM 299 N TYR A 17 -10.236 0.087 1.479 1.00 0.00 N ATOM 300 CA TYR A 17 -11.416 0.849 1.858 1.00 0.00 C ATOM 301 C TYR A 17 -12.276 1.135 0.628 1.00 0.00 C ATOM 302 O TYR A 17 -13.499 1.248 0.721 1.00 0.00 O ATOM 303 CB TYR A 17 -10.990 2.159 2.539 1.00 0.00 C ATOM 304 CG TYR A 17 -11.830 3.361 2.164 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.053 3.597 2.777 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.397 4.258 1.195 1.00 0.00 C ATOM 307 CE1 TYR A 17 -13.822 4.693 2.436 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.159 5.357 0.849 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.371 5.570 1.472 1.00 0.00 C ATOM 310 OH TYR A 17 -14.133 6.662 1.130 1.00 0.00 O ATOM 0 H TYR A 17 -9.382 0.642 1.422 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.010 0.266 2.562 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.034 2.023 3.620 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.950 2.365 2.285 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.409 2.913 3.533 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.449 4.093 0.704 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.772 4.862 2.922 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -11.808 6.046 0.095 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.672 7.179 0.437 1.00 0.00 H new ATOM 320 N ILE A 18 -11.621 1.247 -0.523 1.00 0.00 N ATOM 321 CA ILE A 18 -12.309 1.518 -1.779 1.00 0.00 C ATOM 322 C ILE A 18 -13.115 0.307 -2.237 1.00 0.00 C ATOM 323 O ILE A 18 -14.310 0.413 -2.513 1.00 0.00 O ATOM 324 CB ILE A 18 -11.310 1.910 -2.887 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.457 3.097 -2.432 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.047 2.243 -4.177 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.264 3.362 -3.324 1.00 0.00 C ATOM 0 H ILE A 18 -10.609 1.154 -0.611 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.988 2.352 -1.599 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.652 1.063 -3.080 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.081 3.990 -2.398 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.107 2.914 -1.416 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.326 2.517 -4.947 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.616 1.373 -4.506 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.727 3.077 -4.003 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.706 4.216 -2.941 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.618 2.484 -3.338 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.607 3.577 -4.336 1.00 0.00 H new