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= -0.247 X(o=-0.25,f=0) 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= -0.519 X(o=-0.52,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.420 -1.974 2.072 1.00 0.00 N ATOM 47 CA LEU A 3 11.835 -0.726 2.532 1.00 0.00 C ATOM 48 C LEU A 3 10.823 -0.176 1.533 1.00 0.00 C ATOM 49 O LEU A 3 9.621 -0.198 1.780 1.00 0.00 O ATOM 50 CB LEU A 3 12.921 0.316 2.811 1.00 0.00 C ATOM 51 CG LEU A 3 12.398 1.710 3.170 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.443 1.634 4.351 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.553 2.652 3.472 1.00 0.00 C ATOM 0 HA LEU A 3 11.307 -0.941 3.461 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.548 -0.043 3.628 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.560 0.399 1.932 1.00 0.00 H new ATOM 0 HG LEU A 3 11.851 2.104 2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.082 2.634 4.592 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.598 0.995 4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.964 1.219 5.214 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.162 3.638 3.725 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.129 2.264 4.312 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.197 2.731 2.596 1.00 0.00 H new ATOM 65 N ILE A 4 11.316 0.294 0.403 1.00 0.00 N ATOM 66 CA ILE A 4 10.489 0.982 -0.588 1.00 0.00 C ATOM 67 C ILE A 4 9.353 0.102 -1.107 1.00 0.00 C ATOM 68 O ILE A 4 8.251 0.583 -1.374 1.00 0.00 O ATOM 69 CB ILE A 4 11.359 1.477 -1.757 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.309 2.569 -1.261 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.507 1.979 -2.915 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.607 3.775 -0.670 1.00 0.00 C ATOM 0 H ILE A 4 12.298 0.213 0.140 1.00 0.00 H new ATOM 0 HA ILE A 4 10.032 1.837 -0.090 1.00 0.00 H new ATOM 0 HB ILE A 4 11.945 0.638 -2.133 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.974 2.144 -0.509 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.935 2.896 -2.091 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.155 2.321 -3.722 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.872 1.170 -3.277 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.883 2.806 -2.576 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.349 4.503 -0.342 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.963 4.227 -1.425 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.003 3.463 0.182 1.00 0.00 H new ATOM 84 N HIS A 5 9.611 -1.191 -1.206 1.00 0.00 N ATOM 85 CA HIS A 5 8.619 -2.125 -1.733 1.00 0.00 C ATOM 86 C HIS A 5 7.545 -2.385 -0.691 1.00 0.00 C ATOM 87 O HIS A 5 6.446 -2.836 -1.007 1.00 0.00 O ATOM 88 CB HIS A 5 9.287 -3.432 -2.166 1.00 0.00 C ATOM 89 CG HIS A 5 10.344 -3.223 -3.199 1.00 0.00 C ATOM 90 ND1 HIS A 5 10.195 -3.567 -4.523 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.574 -2.674 -3.091 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.288 -3.237 -5.184 1.00 0.00 C ATOM 93 NE2 HIS A 5 12.140 -2.694 -4.338 1.00 0.00 N ATOM 0 H HIS A 5 10.494 -1.621 -0.931 1.00 0.00 H new ATOM 0 HA HIS A 5 8.150 -1.681 -2.611 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.727 -3.917 -1.294 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.529 -4.110 -2.559 1.00 0.00 H new ATOM 0 HD2 HIS A 5 12.027 -2.291 -2.189 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.456 -3.387 -6.240 1.00 0.00 H new ATOM 0 HE2 HIS A 5 13.069 -2.346 -4.573 1.00 0.00 H new ATOM 102 N ALA A 6 7.877 -2.067 0.550 1.00 0.00 N ATOM 103 CA ALA A 6 6.947 -2.175 1.653 1.00 0.00 C ATOM 104 C ALA A 6 6.186 -0.871 1.783 1.00 0.00 C ATOM 105 O ALA A 6 4.986 -0.852 2.044 1.00 0.00 O ATOM 106 CB ALA A 6 7.708 -2.474 2.931 1.00 0.00 C ATOM 0 H ALA A 6 8.801 -1.727 0.817 1.00 0.00 H new ATOM 0 HA ALA A 6 6.242 -2.986 1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.007 -2.555 3.762 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.250 -3.413 2.820 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.415 -1.669 3.130 1.00 0.00 H new ATOM 112 N VAL A 7 6.918 0.219 1.586 1.00 0.00 N ATOM 113 CA VAL A 7 6.365 1.562 1.607 1.00 0.00 C ATOM 114 C VAL A 7 5.250 1.719 0.592 1.00 0.00 C ATOM 115 O VAL A 7 4.126 2.065 0.939 1.00 0.00 O ATOM 116 CB VAL A 7 7.463 2.607 1.312 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.866 3.955 0.920 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.379 2.747 2.513 1.00 0.00 C ATOM 0 H VAL A 7 7.922 0.192 1.406 1.00 0.00 H new ATOM 0 HA VAL A 7 5.959 1.727 2.605 1.00 0.00 H new ATOM 0 HB VAL A 7 8.047 2.256 0.461 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.669 4.664 0.720 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.256 3.836 0.025 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.246 4.329 1.735 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.151 3.486 2.298 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.799 3.070 3.377 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.846 1.786 2.728 1.00 0.00 H new ATOM 128 N ARG A 8 5.569 1.460 -0.660 1.00 0.00 N ATOM 129 CA ARG A 8 4.628 1.681 -1.739 1.00 0.00 C ATOM 130 C ARG A 8 3.413 0.777 -1.597 1.00 0.00 C ATOM 131 O ARG A 8 2.282 1.222 -1.756 1.00 0.00 O ATOM 132 CB ARG A 8 5.329 1.483 -3.073 1.00 0.00 C ATOM 133 CG ARG A 8 6.450 2.486 -3.290 1.00 0.00 C ATOM 134 CD ARG A 8 7.184 2.235 -4.597 1.00 0.00 C ATOM 135 NE ARG A 8 6.319 2.402 -5.765 1.00 0.00 N ATOM 136 CZ ARG A 8 6.725 2.207 -7.020 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.966 1.811 -7.265 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.891 2.402 -8.028 1.00 0.00 N ATOM 0 H ARG A 8 6.475 1.096 -0.956 1.00 0.00 H new ATOM 0 HA ARG A 8 4.263 2.707 -1.693 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.734 0.472 -3.121 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.602 1.574 -3.880 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.040 3.496 -3.291 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.155 2.429 -2.460 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.029 2.920 -4.673 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.592 1.224 -4.593 1.00 0.00 H new ATOM 0 HE ARG A 8 5.351 2.683 -5.611 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.613 1.655 -6.492 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.274 1.663 -8.226 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.933 2.703 -7.847 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.206 2.252 -8.987 1.00 0.00 H new ATOM 152 N GLY A 9 3.647 -0.474 -1.240 1.00 0.00 N ATOM 153 CA GLY A 9 2.548 -1.393 -1.000 1.00 0.00 C ATOM 154 C GLY A 9 1.748 -1.011 0.228 1.00 0.00 C ATOM 155 O GLY A 9 0.645 -1.508 0.437 1.00 0.00 O ATOM 0 H GLY A 9 4.577 -0.873 -1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.892 -1.409 -1.870 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.940 -2.403 -0.878 1.00 0.00 H new ATOM 159 N TYR A 10 2.304 -0.116 1.028 1.00 0.00 N ATOM 160 CA TYR A 10 1.643 0.377 2.216 1.00 0.00 C ATOM 161 C TYR A 10 0.661 1.496 1.862 1.00 0.00 C ATOM 162 O TYR A 10 -0.536 1.359 2.093 1.00 0.00 O ATOM 163 CB TYR A 10 2.700 0.850 3.226 1.00 0.00 C ATOM 164 CG TYR A 10 2.233 1.922 4.177 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.677 3.223 4.018 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.363 1.642 5.220 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.269 4.223 4.869 1.00 0.00 C ATOM 168 CE2 TYR A 10 0.945 2.640 6.081 1.00 0.00 C ATOM 169 CZ TYR A 10 1.403 3.930 5.900 1.00 0.00 C ATOM 170 OH TYR A 10 0.991 4.931 6.752 1.00 0.00 O ATOM 0 H TYR A 10 3.227 0.287 0.868 1.00 0.00 H new ATOM 0 HA TYR A 10 1.064 -0.426 2.671 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.037 -0.009 3.807 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.565 1.223 2.677 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.356 3.457 3.211 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.008 0.632 5.362 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.625 5.233 4.730 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.265 2.412 6.889 1.00 0.00 H new ATOM 0 HH TYR A 10 0.381 4.559 7.423 1.00 0.00 H new ATOM 180 N TRP A 11 1.151 2.588 1.270 1.00 0.00 N ATOM 181 CA TRP A 11 0.286 3.741 1.025 1.00 0.00 C ATOM 182 C TRP A 11 -0.655 3.516 -0.152 1.00 0.00 C ATOM 183 O TRP A 11 -1.796 3.978 -0.129 1.00 0.00 O ATOM 184 CB TRP A 11 1.075 5.051 0.862 1.00 0.00 C ATOM 185 CG TRP A 11 2.097 5.079 -0.233 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.376 4.620 -0.168 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.943 5.651 -1.538 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.021 4.846 -1.356 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.165 5.478 -2.213 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.889 6.283 -2.206 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.365 5.915 -3.517 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.090 6.719 -3.502 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.320 6.531 -4.147 1.00 0.00 C ATOM 0 H TRP A 11 2.116 2.697 0.959 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.327 3.847 1.920 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.364 5.859 0.687 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.578 5.267 1.805 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.819 4.146 0.695 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.984 4.585 -1.566 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.064 6.428 -1.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.313 5.773 -4.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.286 7.213 -4.027 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.445 6.880 -5.162 1.00 0.00 H new ATOM 204 N LEU A 12 -0.205 2.783 -1.164 1.00 0.00 N ATOM 205 CA LEU A 12 -1.057 2.476 -2.309 1.00 0.00 C ATOM 206 C LEU A 12 -2.253 1.638 -1.878 1.00 0.00 C ATOM 207 O LEU A 12 -3.335 1.743 -2.447 1.00 0.00 O ATOM 208 CB LEU A 12 -0.267 1.731 -3.385 1.00 0.00 C ATOM 209 CG LEU A 12 0.847 2.542 -4.045 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.707 1.647 -4.924 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.258 3.678 -4.860 1.00 0.00 C ATOM 0 H LEU A 12 0.736 2.393 -1.216 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.416 3.418 -2.723 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.170 0.837 -2.940 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.960 1.397 -4.158 1.00 0.00 H new ATOM 0 HG LEU A 12 1.478 2.966 -3.264 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.496 2.241 -5.386 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.154 0.861 -4.316 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.089 1.197 -5.701 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.063 4.248 -5.325 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.393 3.271 -5.634 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.320 4.332 -4.207 1.00 0.00 H new ATOM 223 N THR A 13 -2.047 0.813 -0.862 1.00 0.00 N ATOM 224 CA THR A 13 -3.093 -0.063 -0.356 1.00 0.00 C ATOM 225 C THR A 13 -3.877 0.623 0.767 1.00 0.00 C ATOM 226 O THR A 13 -4.871 0.097 1.274 1.00 0.00 O ATOM 227 CB THR A 13 -2.479 -1.387 0.144 1.00 0.00 C ATOM 228 OG1 THR A 13 -3.340 -2.485 -0.180 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.223 -1.363 1.646 1.00 0.00 C ATOM 0 H THR A 13 -1.158 0.732 -0.369 1.00 0.00 H new ATOM 0 HA THR A 13 -3.786 -0.282 -1.168 1.00 0.00 H new ATOM 0 HB THR A 13 -1.520 -1.511 -0.359 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.940 -3.320 0.141 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.791 -2.314 1.957 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.531 -0.555 1.884 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.164 -1.203 2.173 1.00 0.00 H new ATOM 237 N ASN A 14 -3.423 1.805 1.135 1.00 0.00 N ATOM 238 CA ASN A 14 -4.001 2.539 2.249 1.00 0.00 C ATOM 239 C ASN A 14 -4.958 3.630 1.786 1.00 0.00 C ATOM 240 O ASN A 14 -6.092 3.709 2.262 1.00 0.00 O ATOM 241 CB ASN A 14 -2.893 3.164 3.078 1.00 0.00 C ATOM 242 CG ASN A 14 -2.694 2.484 4.418 1.00 0.00 C ATOM 243 OD1 ASN A 14 -2.349 3.131 5.406 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.890 1.177 4.461 1.00 0.00 N ATOM 0 H ASN A 14 -2.648 2.283 0.675 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.571 1.828 2.847 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.960 3.124 2.515 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.121 4.217 3.243 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.755 0.670 5.336 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.176 0.676 3.620 1.00 0.00 H new