USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 5 HIS : no HD1:sc= -0.864 K(o=-0.86,f=-0.18) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 1.16 K(o=1.2,f=-0.098) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.423 -2.176 1.729 1.00 0.00 N ATOM 47 CA LEU A 3 11.789 -1.011 2.342 1.00 0.00 C ATOM 48 C LEU A 3 10.808 -0.313 1.412 1.00 0.00 C ATOM 49 O LEU A 3 9.615 -0.227 1.703 1.00 0.00 O ATOM 50 CB LEU A 3 12.861 -0.019 2.796 1.00 0.00 C ATOM 51 CG LEU A 3 12.347 1.347 3.253 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.374 1.195 4.407 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.508 2.246 3.648 1.00 0.00 C ATOM 0 HA LEU A 3 11.218 -1.372 3.197 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.423 -0.468 3.615 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.561 0.133 1.975 1.00 0.00 H new ATOM 0 HG LEU A 3 11.818 1.811 2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.020 2.178 4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.526 0.588 4.090 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.875 0.709 5.244 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.125 3.214 3.971 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.064 1.785 4.465 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.169 2.384 2.792 1.00 0.00 H new ATOM 65 N ILE A 4 11.318 0.163 0.296 1.00 0.00 N ATOM 66 CA ILE A 4 10.538 0.957 -0.644 1.00 0.00 C ATOM 67 C ILE A 4 9.315 0.200 -1.161 1.00 0.00 C ATOM 68 O ILE A 4 8.265 0.789 -1.416 1.00 0.00 O ATOM 69 CB ILE A 4 11.431 1.404 -1.811 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.454 2.424 -1.302 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.610 1.966 -2.965 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.845 3.731 -0.841 1.00 0.00 C ATOM 0 H ILE A 4 12.286 0.013 0.010 1.00 0.00 H new ATOM 0 HA ILE A 4 10.167 1.834 -0.114 1.00 0.00 H new ATOM 0 HB ILE A 4 11.960 0.535 -2.202 1.00 0.00 H new ATOM 0 HG12 ILE A 4 13.011 1.983 -0.475 1.00 0.00 H new ATOM 0 HG13 ILE A 4 13.172 2.630 -2.096 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.277 2.271 -3.771 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.925 1.201 -3.331 1.00 0.00 H new ATOM 0 HG23 ILE A 4 10.040 2.828 -2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.635 4.399 -0.496 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.313 4.197 -1.670 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.149 3.540 -0.024 1.00 0.00 H new ATOM 84 N HIS A 5 9.436 -1.111 -1.259 1.00 0.00 N ATOM 85 CA HIS A 5 8.363 -1.935 -1.812 1.00 0.00 C ATOM 86 C HIS A 5 7.300 -2.174 -0.756 1.00 0.00 C ATOM 87 O HIS A 5 6.158 -2.512 -1.061 1.00 0.00 O ATOM 88 CB HIS A 5 8.915 -3.266 -2.332 1.00 0.00 C ATOM 89 CG HIS A 5 9.992 -3.087 -3.354 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.939 -3.603 -4.627 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.162 -2.420 -3.272 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.033 -3.255 -5.281 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.789 -2.538 -4.479 1.00 0.00 N ATOM 0 H HIS A 5 10.262 -1.632 -0.965 1.00 0.00 H new ATOM 0 HA HIS A 5 7.913 -1.406 -2.652 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.307 -3.843 -1.495 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.101 -3.847 -2.766 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.535 -1.889 -2.408 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.267 -3.516 -6.303 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.695 -2.136 -4.719 1.00 0.00 H new ATOM 102 N ALA A 6 7.688 -1.972 0.491 1.00 0.00 N ATOM 103 CA ALA A 6 6.772 -2.082 1.600 1.00 0.00 C ATOM 104 C ALA A 6 6.132 -0.735 1.846 1.00 0.00 C ATOM 105 O ALA A 6 4.967 -0.644 2.216 1.00 0.00 O ATOM 106 CB ALA A 6 7.504 -2.555 2.840 1.00 0.00 C ATOM 0 H ALA A 6 8.642 -1.729 0.757 1.00 0.00 H new ATOM 0 HA ALA A 6 5.998 -2.812 1.364 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.801 -2.634 3.670 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.951 -3.531 2.649 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.287 -1.841 3.095 1.00 0.00 H new ATOM 112 N VAL A 7 6.925 0.305 1.639 1.00 0.00 N ATOM 113 CA VAL A 7 6.438 1.669 1.663 1.00 0.00 C ATOM 114 C VAL A 7 5.311 1.836 0.670 1.00 0.00 C ATOM 115 O VAL A 7 4.202 2.233 1.016 1.00 0.00 O ATOM 116 CB VAL A 7 7.566 2.662 1.308 1.00 0.00 C ATOM 117 CG1 VAL A 7 7.012 4.018 0.881 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.516 2.805 2.478 1.00 0.00 C ATOM 0 H VAL A 7 7.924 0.224 1.450 1.00 0.00 H new ATOM 0 HA VAL A 7 6.080 1.879 2.671 1.00 0.00 H new ATOM 0 HB VAL A 7 8.115 2.261 0.456 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.837 4.688 0.640 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.378 3.892 0.003 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.425 4.444 1.695 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.309 3.507 2.219 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.971 3.177 3.346 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.953 1.834 2.712 1.00 0.00 H new ATOM 128 N ARG A 8 5.610 1.508 -0.568 1.00 0.00 N ATOM 129 CA ARG A 8 4.666 1.653 -1.649 1.00 0.00 C ATOM 130 C ARG A 8 3.467 0.737 -1.450 1.00 0.00 C ATOM 131 O ARG A 8 2.329 1.136 -1.680 1.00 0.00 O ATOM 132 CB ARG A 8 5.381 1.382 -2.960 1.00 0.00 C ATOM 133 CG ARG A 8 6.418 2.451 -3.279 1.00 0.00 C ATOM 134 CD ARG A 8 7.057 2.239 -4.642 1.00 0.00 C ATOM 135 NE ARG A 8 8.154 3.175 -4.886 1.00 0.00 N ATOM 136 CZ ARG A 8 8.779 3.305 -6.059 1.00 0.00 C ATOM 137 NH1 ARG A 8 8.377 2.608 -7.118 1.00 0.00 N ATOM 138 NH2 ARG A 8 9.802 4.142 -6.175 1.00 0.00 N ATOM 0 H ARG A 8 6.515 1.133 -0.851 1.00 0.00 H new ATOM 0 HA ARG A 8 4.276 2.671 -1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.868 0.408 -2.912 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.651 1.334 -3.768 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.946 3.433 -3.249 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.192 2.445 -2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.430 1.217 -4.712 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.301 2.356 -5.419 1.00 0.00 H new ATOM 0 HE ARG A 8 8.461 3.765 -4.112 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.586 1.969 -7.038 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.859 2.713 -8.011 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.110 4.685 -5.369 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.280 4.242 -7.070 1.00 0.00 H new ATOM 152 N GLY A 9 3.721 -0.470 -0.966 1.00 0.00 N ATOM 153 CA GLY A 9 2.640 -1.387 -0.660 1.00 0.00 C ATOM 154 C GLY A 9 1.905 -0.997 0.607 1.00 0.00 C ATOM 155 O GLY A 9 0.925 -1.631 0.988 1.00 0.00 O ATOM 0 H GLY A 9 4.656 -0.832 -0.779 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.938 -1.411 -1.493 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.040 -2.395 -0.551 1.00 0.00 H new ATOM 159 N TYR A 10 2.383 0.049 1.257 1.00 0.00 N ATOM 160 CA TYR A 10 1.734 0.587 2.433 1.00 0.00 C ATOM 161 C TYR A 10 0.706 1.640 2.033 1.00 0.00 C ATOM 162 O TYR A 10 -0.481 1.481 2.304 1.00 0.00 O ATOM 163 CB TYR A 10 2.795 1.159 3.389 1.00 0.00 C ATOM 164 CG TYR A 10 2.339 2.313 4.249 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.408 2.145 5.267 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.859 3.579 4.038 1.00 0.00 C ATOM 167 CE1 TYR A 10 1.011 3.213 6.050 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.471 4.651 4.812 1.00 0.00 C ATOM 169 CZ TYR A 10 1.546 4.465 5.819 1.00 0.00 C ATOM 170 OH TYR A 10 1.153 5.534 6.596 1.00 0.00 O ATOM 0 H TYR A 10 3.230 0.547 0.983 1.00 0.00 H new ATOM 0 HA TYR A 10 1.200 -0.207 2.955 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.142 0.357 4.041 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.653 1.484 2.800 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.989 1.166 5.449 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.583 3.729 3.251 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.287 3.069 6.838 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.888 5.631 4.632 1.00 0.00 H new ATOM 0 HH TYR A 10 1.625 6.342 6.304 1.00 0.00 H new ATOM 180 N TRP A 11 1.144 2.694 1.349 1.00 0.00 N ATOM 181 CA TRP A 11 0.240 3.795 1.038 1.00 0.00 C ATOM 182 C TRP A 11 -0.653 3.487 -0.162 1.00 0.00 C ATOM 183 O TRP A 11 -1.833 3.832 -0.150 1.00 0.00 O ATOM 184 CB TRP A 11 0.985 5.127 0.851 1.00 0.00 C ATOM 185 CG TRP A 11 2.019 5.156 -0.235 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.281 4.650 -0.178 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.894 5.772 -1.523 1.00 0.00 C ATOM 188 NE1 TRP A 11 3.943 4.892 -1.354 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.114 5.579 -2.196 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.868 6.459 -2.177 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.338 6.048 -3.485 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.090 6.927 -3.459 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.317 6.720 -4.102 1.00 0.00 C ATOM 0 H TRP A 11 2.098 2.808 1.006 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.410 3.908 1.906 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.250 5.906 0.646 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.469 5.385 1.793 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.701 4.132 0.672 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.899 4.606 -1.566 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.082 6.622 -1.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.283 5.888 -3.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.304 7.461 -3.973 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.460 7.098 -5.104 1.00 0.00 H new ATOM 204 N LEU A 12 -0.120 2.808 -1.175 1.00 0.00 N ATOM 205 CA LEU A 12 -0.917 2.465 -2.355 1.00 0.00 C ATOM 206 C LEU A 12 -2.060 1.538 -1.979 1.00 0.00 C ATOM 207 O LEU A 12 -3.104 1.526 -2.627 1.00 0.00 O ATOM 208 CB LEU A 12 -0.053 1.799 -3.428 1.00 0.00 C ATOM 209 CG LEU A 12 1.008 2.698 -4.051 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.918 1.892 -4.963 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.355 3.831 -4.821 1.00 0.00 C ATOM 0 H LEU A 12 0.848 2.487 -1.206 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.324 3.393 -2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.440 0.931 -2.989 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.705 1.429 -4.220 1.00 0.00 H new ATOM 0 HG LEU A 12 1.612 3.126 -3.251 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.670 2.549 -5.400 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.411 1.110 -4.386 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.327 1.438 -5.758 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.126 4.464 -5.260 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.271 3.419 -5.613 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.260 4.424 -4.144 1.00 0.00 H new ATOM 223 N THR A 13 -1.851 0.773 -0.921 1.00 0.00 N ATOM 224 CA THR A 13 -2.841 -0.180 -0.454 1.00 0.00 C ATOM 225 C THR A 13 -3.782 0.461 0.582 1.00 0.00 C ATOM 226 O THR A 13 -4.814 -0.109 0.948 1.00 0.00 O ATOM 227 CB THR A 13 -2.133 -1.436 0.120 1.00 0.00 C ATOM 228 OG1 THR A 13 -2.641 -2.617 -0.516 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.282 -1.557 1.632 1.00 0.00 C ATOM 0 H THR A 13 -0.996 0.795 -0.365 1.00 0.00 H new ATOM 0 HA THR A 13 -3.458 -0.489 -1.298 1.00 0.00 H new ATOM 0 HB THR A 13 -1.069 -1.327 -0.089 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.189 -3.406 -0.150 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.767 -2.453 1.978 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.846 -0.681 2.112 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.339 -1.624 1.889 1.00 0.00 H new ATOM 237 N ASN A 14 -3.430 1.658 1.034 1.00 0.00 N ATOM 238 CA ASN A 14 -4.214 2.346 2.054 1.00 0.00 C ATOM 239 C ASN A 14 -5.102 3.449 1.484 1.00 0.00 C ATOM 240 O ASN A 14 -6.243 3.610 1.916 1.00 0.00 O ATOM 241 CB ASN A 14 -3.306 2.935 3.115 1.00 0.00 C ATOM 242 CG ASN A 14 -3.196 2.053 4.346 1.00 0.00 C ATOM 243 OD1 ASN A 14 -4.004 2.152 5.268 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.187 1.197 4.378 1.00 0.00 N ATOM 0 H ASN A 14 -2.610 2.172 0.712 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.868 1.592 2.493 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.313 3.089 2.693 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.683 3.915 3.407 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.059 0.590 5.187 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.538 1.145 3.593 1.00 0.00 H new