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 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -80:sc= 1.28 USER MOD Single : A 14 ASN : amide:sc= 1.13 K(o=1.1,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 -13.211 2.015 2.275 1.00 0.00 N ATOM 47 CA LEU A 3 -12.206 1.154 2.878 1.00 0.00 C ATOM 48 C LEU A 3 -11.423 0.345 1.867 1.00 0.00 C ATOM 49 O LEU A 3 -10.306 -0.082 2.152 1.00 0.00 O ATOM 50 CB LEU A 3 -12.837 0.211 3.899 1.00 0.00 C ATOM 51 CG LEU A 3 -14.214 -0.360 3.535 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.104 -1.439 2.468 1.00 0.00 C ATOM 53 CD2 LEU A 3 -14.887 -0.916 4.770 1.00 0.00 C ATOM 0 HA LEU A 3 -11.504 1.825 3.373 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.154 -0.622 4.064 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.926 0.742 4.847 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.818 0.451 3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.097 -1.822 2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.656 -1.017 1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.479 -2.253 2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.864 -1.319 4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.271 -1.709 5.194 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.012 -0.121 5.505 1.00 0.00 H new ATOM 65 N ILE A 4 -12.014 0.101 0.711 1.00 0.00 N ATOM 66 CA ILE A 4 -11.309 -0.594 -0.348 1.00 0.00 C ATOM 67 C ILE A 4 -10.055 0.183 -0.743 1.00 0.00 C ATOM 68 O ILE A 4 -8.968 -0.377 -0.832 1.00 0.00 O ATOM 69 CB ILE A 4 -12.207 -0.821 -1.586 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.337 -1.802 -1.255 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.392 -1.329 -2.768 1.00 0.00 C ATOM 72 CD1 ILE A 4 -12.854 -3.169 -0.817 1.00 0.00 C ATOM 0 H ILE A 4 -12.971 0.371 0.484 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.023 -1.574 0.035 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.646 0.137 -1.865 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.955 -1.376 -0.465 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.974 -1.916 -2.132 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.049 -1.480 -3.625 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.626 -0.597 -3.023 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.918 -2.274 -2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.712 -3.806 -0.601 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.261 -3.618 -1.614 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.242 -3.069 0.079 1.00 0.00 H new ATOM 84 N HIS A 5 -10.208 1.485 -0.931 1.00 0.00 N ATOM 85 CA HIS A 5 -9.076 2.340 -1.267 1.00 0.00 C ATOM 86 C HIS A 5 -8.111 2.416 -0.090 1.00 0.00 C ATOM 87 O HIS A 5 -6.893 2.485 -0.271 1.00 0.00 O ATOM 88 CB HIS A 5 -9.542 3.746 -1.657 1.00 0.00 C ATOM 89 CG HIS A 5 -10.188 3.827 -3.004 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.755 4.681 -3.995 1.00 0.00 N ATOM 91 CD2 HIS A 5 -11.256 3.172 -3.517 1.00 0.00 C ATOM 92 CE1 HIS A 5 -10.529 4.549 -5.054 1.00 0.00 C ATOM 93 NE2 HIS A 5 -11.446 3.639 -4.791 1.00 0.00 N ATOM 0 H HIS A 5 -11.101 1.973 -0.857 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.563 1.903 -2.124 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.247 4.104 -0.907 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.685 4.419 -1.636 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.848 2.421 -3.015 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.429 5.094 -5.981 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.178 3.332 -5.432 1.00 0.00 H new ATOM 102 N ALA A 6 -8.668 2.377 1.118 1.00 0.00 N ATOM 103 CA ALA A 6 -7.868 2.430 2.332 1.00 0.00 C ATOM 104 C ALA A 6 -6.934 1.230 2.426 1.00 0.00 C ATOM 105 O ALA A 6 -5.726 1.390 2.587 1.00 0.00 O ATOM 106 CB ALA A 6 -8.768 2.504 3.557 1.00 0.00 C ATOM 0 H ALA A 6 -9.673 2.309 1.279 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.255 3.330 2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.155 2.543 4.457 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.387 3.400 3.500 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.408 1.622 3.592 1.00 0.00 H new ATOM 112 N VAL A 7 -7.492 0.028 2.297 1.00 0.00 N ATOM 113 CA VAL A 7 -6.699 -1.190 2.407 1.00 0.00 C ATOM 114 C VAL A 7 -5.745 -1.343 1.223 1.00 0.00 C ATOM 115 O VAL A 7 -4.604 -1.768 1.398 1.00 0.00 O ATOM 116 CB VAL A 7 -7.584 -2.454 2.556 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.612 -2.550 1.442 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.729 -3.712 2.604 1.00 0.00 C ATOM 0 H VAL A 7 -8.484 -0.126 2.117 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.107 -1.094 3.317 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.123 -2.366 3.499 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.214 -3.448 1.579 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.258 -1.673 1.467 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.102 -2.598 0.480 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.373 -4.586 2.709 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.152 -3.795 1.683 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.049 -3.658 3.455 1.00 0.00 H new ATOM 128 N ARG A 8 -6.199 -0.975 0.026 1.00 0.00 N ATOM 129 CA ARG A 8 -5.352 -1.048 -1.157 1.00 0.00 C ATOM 130 C ARG A 8 -4.118 -0.177 -0.987 1.00 0.00 C ATOM 131 O ARG A 8 -2.993 -0.674 -1.027 1.00 0.00 O ATOM 132 CB ARG A 8 -6.120 -0.638 -2.415 1.00 0.00 C ATOM 133 CG ARG A 8 -6.736 -1.807 -3.171 1.00 0.00 C ATOM 134 CD ARG A 8 -7.733 -2.576 -2.322 1.00 0.00 C ATOM 135 NE ARG A 8 -8.447 -3.592 -3.090 1.00 0.00 N ATOM 136 CZ ARG A 8 -9.243 -4.515 -2.549 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.385 -4.589 -1.231 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.893 -5.368 -3.328 1.00 0.00 N ATOM 0 H ARG A 8 -7.142 -0.626 -0.147 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.036 -2.085 -1.275 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.911 0.058 -2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.445 -0.102 -3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.234 -1.436 -4.067 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.946 -2.481 -3.501 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.210 -3.052 -1.492 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.451 -1.880 -1.889 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.330 -3.596 -4.103 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.884 -3.938 -0.627 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.995 -5.297 -0.823 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.784 -5.318 -4.341 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.502 -6.074 -2.914 1.00 0.00 H new ATOM 152 N GLY A 9 -4.336 1.115 -0.766 1.00 0.00 N ATOM 153 CA GLY A 9 -3.233 2.037 -0.572 1.00 0.00 C ATOM 154 C GLY A 9 -2.346 1.621 0.582 1.00 0.00 C ATOM 155 O GLY A 9 -1.134 1.845 0.560 1.00 0.00 O ATOM 0 H GLY A 9 -5.261 1.541 -0.718 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.640 2.091 -1.485 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.624 3.037 -0.387 1.00 0.00 H new ATOM 159 N TYR A 10 -2.957 1.002 1.587 1.00 0.00 N ATOM 160 CA TYR A 10 -2.228 0.467 2.726 1.00 0.00 C ATOM 161 C TYR A 10 -1.157 -0.529 2.282 1.00 0.00 C ATOM 162 O TYR A 10 0.031 -0.297 2.491 1.00 0.00 O ATOM 163 CB TYR A 10 -3.205 -0.190 3.713 1.00 0.00 C ATOM 164 CG TYR A 10 -2.562 -1.177 4.664 1.00 0.00 C ATOM 165 CD1 TYR A 10 -2.819 -2.536 4.544 1.00 0.00 C ATOM 166 CD2 TYR A 10 -1.700 -0.759 5.670 1.00 0.00 C ATOM 167 CE1 TYR A 10 -2.234 -3.449 5.395 1.00 0.00 C ATOM 168 CE2 TYR A 10 -1.113 -1.668 6.527 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.384 -3.012 6.385 1.00 0.00 C ATOM 170 OH TYR A 10 -0.795 -3.924 7.230 1.00 0.00 O ATOM 0 H TYR A 10 -3.966 0.859 1.633 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.722 1.292 3.226 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.695 0.591 4.295 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.984 -0.702 3.148 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.488 -2.884 3.771 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.486 0.293 5.783 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.442 -4.503 5.285 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.445 -1.328 7.305 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.223 -3.453 7.872 1.00 0.00 H new ATOM 180 N TRP A 11 -1.556 -1.625 1.649 1.00 0.00 N ATOM 181 CA TRP A 11 -0.592 -2.668 1.324 1.00 0.00 C ATOM 182 C TRP A 11 0.313 -2.249 0.171 1.00 0.00 C ATOM 183 O TRP A 11 1.468 -2.663 0.103 1.00 0.00 O ATOM 184 CB TRP A 11 -1.278 -4.012 1.041 1.00 0.00 C ATOM 185 CG TRP A 11 -2.104 -4.089 -0.211 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.442 -3.858 -0.326 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.650 -4.468 -1.515 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.847 -4.061 -1.621 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.767 -4.436 -2.372 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.410 -4.827 -2.041 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.676 -4.750 -3.726 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.318 -5.139 -3.384 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.446 -5.100 -4.212 1.00 0.00 C ATOM 0 H TRP A 11 -2.515 -1.813 1.357 1.00 0.00 H new ATOM 0 HA TRP A 11 0.038 -2.809 2.202 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.510 -4.784 0.992 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.919 -4.254 1.889 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -4.090 -3.559 0.485 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.800 -3.950 -1.968 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.465 -4.861 -1.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.544 -4.718 -4.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.639 -5.417 -3.801 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.343 -5.352 -5.257 1.00 0.00 H new ATOM 204 N LEU A 12 -0.201 -1.405 -0.711 1.00 0.00 N ATOM 205 CA LEU A 12 0.572 -0.902 -1.839 1.00 0.00 C ATOM 206 C LEU A 12 1.776 -0.086 -1.379 1.00 0.00 C ATOM 207 O LEU A 12 2.814 -0.085 -2.039 1.00 0.00 O ATOM 208 CB LEU A 12 -0.322 -0.058 -2.744 1.00 0.00 C ATOM 209 CG LEU A 12 -1.374 -0.848 -3.520 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.370 0.095 -4.175 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.709 -1.719 -4.572 1.00 0.00 C ATOM 0 H LEU A 12 -1.157 -1.051 -0.667 1.00 0.00 H new ATOM 0 HA LEU A 12 0.949 -1.759 -2.397 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.827 0.692 -2.135 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.307 0.478 -3.455 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.910 -1.490 -2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.113 -0.484 -4.724 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.867 0.689 -3.408 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.845 0.757 -4.863 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.471 -2.276 -5.117 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.153 -1.090 -5.267 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.026 -2.417 -4.088 1.00 0.00 H new ATOM 223 N THR A 13 1.640 0.596 -0.249 1.00 0.00 N ATOM 224 CA THR A 13 2.723 1.418 0.284 1.00 0.00 C ATOM 225 C THR A 13 3.626 0.620 1.220 1.00 0.00 C ATOM 226 O THR A 13 4.704 1.073 1.601 1.00 0.00 O ATOM 227 CB THR A 13 2.171 2.637 1.041 1.00 0.00 C ATOM 228 OG1 THR A 13 1.163 2.220 1.969 1.00 0.00 O ATOM 229 CG2 THR A 13 1.587 3.654 0.081 1.00 0.00 C ATOM 0 H THR A 13 0.792 0.597 0.317 1.00 0.00 H new ATOM 0 HA THR A 13 3.310 1.756 -0.570 1.00 0.00 H new ATOM 0 HB THR A 13 2.995 3.103 1.581 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.319 2.077 1.492 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.204 4.506 0.642 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.362 3.992 -0.607 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.775 3.197 -0.484 1.00 0.00 H new ATOM 237 N ASN A 14 3.184 -0.573 1.578 1.00 0.00 N ATOM 238 CA ASN A 14 3.910 -1.405 2.534 1.00 0.00 C ATOM 239 C ASN A 14 4.732 -2.486 1.842 1.00 0.00 C ATOM 240 O ASN A 14 5.669 -3.025 2.423 1.00 0.00 O ATOM 241 CB ASN A 14 2.934 -2.031 3.522 1.00 0.00 C ATOM 242 CG ASN A 14 2.655 -1.133 4.714 1.00 0.00 C ATOM 243 OD1 ASN A 14 3.321 -1.228 5.745 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.672 -0.256 4.587 1.00 0.00 N ATOM 0 H ASN A 14 2.325 -0.992 1.223 1.00 0.00 H new ATOM 0 HA ASN A 14 4.608 -0.763 3.071 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.997 -2.252 3.011 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.337 -2.981 3.873 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.444 0.370 5.359 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.142 -0.207 3.717 1.00 0.00 H new