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= -0.402 X(o=-0.4,f=-0.011) 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= -0.128 K(o=-0.13,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.461 -1.989 1.776 1.00 0.00 N ATOM 47 CA LEU A 3 11.848 -0.790 2.324 1.00 0.00 C ATOM 48 C LEU A 3 10.813 -0.204 1.373 1.00 0.00 C ATOM 49 O LEU A 3 9.620 -0.212 1.660 1.00 0.00 O ATOM 50 CB LEU A 3 12.915 0.259 2.647 1.00 0.00 C ATOM 51 CG LEU A 3 12.380 1.634 3.050 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.456 1.519 4.250 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.530 2.582 3.348 1.00 0.00 C ATOM 0 HA LEU A 3 11.337 -1.075 3.244 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.541 -0.120 3.455 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.558 0.379 1.775 1.00 0.00 H new ATOM 0 HG LEU A 3 11.806 2.039 2.217 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.086 2.508 4.521 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.614 0.873 4.001 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.003 1.094 5.091 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.134 3.556 3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.130 2.181 4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.152 2.689 2.460 1.00 0.00 H new ATOM 65 N ILE A 4 11.279 0.282 0.238 1.00 0.00 N ATOM 66 CA ILE A 4 10.434 1.006 -0.708 1.00 0.00 C ATOM 67 C ILE A 4 9.237 0.174 -1.173 1.00 0.00 C ATOM 68 O ILE A 4 8.138 0.699 -1.360 1.00 0.00 O ATOM 69 CB ILE A 4 11.266 1.476 -1.914 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.267 2.543 -1.460 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.377 2.002 -3.033 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.625 3.825 -0.965 1.00 0.00 C ATOM 0 H ILE A 4 12.251 0.189 -0.059 1.00 0.00 H new ATOM 0 HA ILE A 4 10.035 1.876 -0.187 1.00 0.00 H new ATOM 0 HB ILE A 4 11.812 0.622 -2.314 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.887 2.129 -0.665 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.931 2.780 -2.291 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.997 2.325 -3.869 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.704 1.211 -3.365 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.793 2.846 -2.667 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.402 4.528 -0.663 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.028 4.265 -1.764 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.983 3.605 -0.112 1.00 0.00 H new ATOM 84 N HIS A 5 9.435 -1.128 -1.309 1.00 0.00 N ATOM 85 CA HIS A 5 8.378 -2.011 -1.805 1.00 0.00 C ATOM 86 C HIS A 5 7.362 -2.285 -0.706 1.00 0.00 C ATOM 87 O HIS A 5 6.225 -2.683 -0.969 1.00 0.00 O ATOM 88 CB HIS A 5 8.968 -3.323 -2.333 1.00 0.00 C ATOM 89 CG HIS A 5 9.981 -3.117 -3.413 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.798 -3.509 -4.721 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.197 -2.534 -3.365 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.861 -3.169 -5.428 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.722 -2.578 -4.627 1.00 0.00 N ATOM 0 H HIS A 5 10.311 -1.600 -1.086 1.00 0.00 H new ATOM 0 HA HIS A 5 7.872 -1.512 -2.631 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.430 -3.865 -1.508 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.162 -3.950 -2.714 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.669 -2.111 -2.491 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.000 -3.346 -6.484 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.633 -2.212 -4.903 1.00 0.00 H new ATOM 102 N ALA A 6 7.780 -2.043 0.526 1.00 0.00 N ATOM 103 CA ALA A 6 6.909 -2.171 1.676 1.00 0.00 C ATOM 104 C ALA A 6 6.195 -0.855 1.896 1.00 0.00 C ATOM 105 O ALA A 6 5.031 -0.815 2.288 1.00 0.00 O ATOM 106 CB ALA A 6 7.721 -2.544 2.903 1.00 0.00 C ATOM 0 H ALA A 6 8.731 -1.753 0.753 1.00 0.00 H new ATOM 0 HA ALA A 6 6.175 -2.957 1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.058 -2.638 3.763 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.227 -3.494 2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.461 -1.768 3.099 1.00 0.00 H new ATOM 112 N VAL A 7 6.929 0.219 1.638 1.00 0.00 N ATOM 113 CA VAL A 7 6.401 1.569 1.682 1.00 0.00 C ATOM 114 C VAL A 7 5.256 1.734 0.703 1.00 0.00 C ATOM 115 O VAL A 7 4.144 2.094 1.079 1.00 0.00 O ATOM 116 CB VAL A 7 7.504 2.596 1.344 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.915 3.951 0.971 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.464 2.727 2.507 1.00 0.00 C ATOM 0 H VAL A 7 7.917 0.173 1.390 1.00 0.00 H new ATOM 0 HA VAL A 7 6.036 1.747 2.694 1.00 0.00 H new ATOM 0 HB VAL A 7 8.051 2.232 0.474 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.721 4.647 0.740 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.270 3.840 0.099 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.331 4.337 1.807 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.238 3.453 2.260 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.921 3.062 3.391 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.925 1.760 2.709 1.00 0.00 H new ATOM 128 N ARG A 8 5.536 1.453 -0.554 1.00 0.00 N ATOM 129 CA ARG A 8 4.558 1.635 -1.604 1.00 0.00 C ATOM 130 C ARG A 8 3.392 0.683 -1.427 1.00 0.00 C ATOM 131 O ARG A 8 2.246 1.052 -1.657 1.00 0.00 O ATOM 132 CB ARG A 8 5.221 1.462 -2.960 1.00 0.00 C ATOM 133 CG ARG A 8 6.233 2.557 -3.252 1.00 0.00 C ATOM 134 CD ARG A 8 6.829 2.411 -4.642 1.00 0.00 C ATOM 135 NE ARG A 8 7.807 3.456 -4.934 1.00 0.00 N ATOM 136 CZ ARG A 8 8.511 3.523 -6.062 1.00 0.00 C ATOM 137 NH1 ARG A 8 8.311 2.636 -7.030 1.00 0.00 N ATOM 138 NH2 ARG A 8 9.409 4.484 -6.224 1.00 0.00 N ATOM 0 H ARG A 8 6.437 1.096 -0.872 1.00 0.00 H new ATOM 0 HA ARG A 8 4.158 2.647 -1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.717 0.492 -2.998 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.457 1.460 -3.738 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.752 3.531 -3.162 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.030 2.525 -2.509 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.305 1.435 -4.731 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.031 2.445 -5.383 1.00 0.00 H new ATOM 0 HE ARG A 8 7.960 4.179 -4.231 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.616 1.899 -6.911 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.853 2.691 -7.892 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.560 5.171 -5.485 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.949 4.537 -7.088 1.00 0.00 H new ATOM 152 N GLY A 9 3.678 -0.525 -0.969 1.00 0.00 N ATOM 153 CA GLY A 9 2.615 -1.467 -0.682 1.00 0.00 C ATOM 154 C GLY A 9 1.845 -1.085 0.566 1.00 0.00 C ATOM 155 O GLY A 9 0.824 -1.689 0.888 1.00 0.00 O ATOM 0 H GLY A 9 4.621 -0.870 -0.791 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.932 -1.514 -1.530 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.037 -2.464 -0.557 1.00 0.00 H new ATOM 159 N TYR A 10 2.345 -0.074 1.264 1.00 0.00 N ATOM 160 CA TYR A 10 1.698 0.456 2.446 1.00 0.00 C ATOM 161 C TYR A 10 0.716 1.568 2.071 1.00 0.00 C ATOM 162 O TYR A 10 -0.470 1.484 2.383 1.00 0.00 O ATOM 163 CB TYR A 10 2.767 0.963 3.428 1.00 0.00 C ATOM 164 CG TYR A 10 2.328 2.091 4.331 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.827 3.368 4.132 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.430 1.888 5.371 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.447 4.416 4.941 1.00 0.00 C ATOM 168 CE2 TYR A 10 1.043 2.934 6.187 1.00 0.00 C ATOM 169 CZ TYR A 10 1.555 4.197 5.967 1.00 0.00 C ATOM 170 OH TYR A 10 1.174 5.246 6.773 1.00 0.00 O ATOM 0 H TYR A 10 3.215 0.400 1.021 1.00 0.00 H new ATOM 0 HA TYR A 10 1.125 -0.335 2.930 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.093 0.128 4.048 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.635 1.293 2.857 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.526 3.545 3.328 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.029 0.900 5.544 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.847 5.405 4.771 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.344 2.764 6.992 1.00 0.00 H new ATOM 0 HH TYR A 10 0.540 4.926 7.448 1.00 0.00 H new ATOM 180 N TRP A 11 1.196 2.609 1.392 1.00 0.00 N ATOM 181 CA TRP A 11 0.332 3.743 1.088 1.00 0.00 C ATOM 182 C TRP A 11 -0.553 3.488 -0.131 1.00 0.00 C ATOM 183 O TRP A 11 -1.717 3.885 -0.134 1.00 0.00 O ATOM 184 CB TRP A 11 1.114 5.063 0.957 1.00 0.00 C ATOM 185 CG TRP A 11 2.151 5.123 -0.127 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.417 4.626 -0.081 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.026 5.775 -1.397 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.080 4.904 -1.250 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.249 5.611 -2.074 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.997 6.472 -2.031 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.470 6.121 -3.351 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.216 6.980 -3.298 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.445 6.802 -3.946 1.00 0.00 C ATOM 0 H TRP A 11 2.154 2.689 1.050 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.331 3.854 1.946 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.399 5.868 0.790 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.604 5.265 1.909 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.840 4.090 0.756 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.037 4.628 -1.469 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.045 6.612 -1.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.416 5.983 -3.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.427 7.523 -3.796 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.586 7.211 -4.936 1.00 0.00 H new ATOM 204 N LEU A 12 -0.038 2.795 -1.143 1.00 0.00 N ATOM 205 CA LEU A 12 -0.828 2.517 -2.345 1.00 0.00 C ATOM 206 C LEU A 12 -1.998 1.602 -2.027 1.00 0.00 C ATOM 207 O LEU A 12 -2.988 1.581 -2.750 1.00 0.00 O ATOM 208 CB LEU A 12 0.034 1.880 -3.434 1.00 0.00 C ATOM 209 CG LEU A 12 1.131 2.779 -3.991 1.00 0.00 C ATOM 210 CD1 LEU A 12 2.045 1.994 -4.917 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.519 3.958 -4.725 1.00 0.00 C ATOM 0 H LEU A 12 0.910 2.419 -1.159 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.211 3.470 -2.709 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.494 0.977 -3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.613 1.570 -4.254 1.00 0.00 H new ATOM 0 HG LEU A 12 1.727 3.156 -3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.822 2.652 -5.305 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.506 1.175 -4.365 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.464 1.591 -5.746 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.313 4.593 -5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.097 3.595 -5.548 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.099 4.534 -4.036 1.00 0.00 H new ATOM 223 N THR A 13 -1.869 0.842 -0.953 1.00 0.00 N ATOM 224 CA THR A 13 -2.924 -0.065 -0.531 1.00 0.00 C ATOM 225 C THR A 13 -3.880 0.624 0.451 1.00 0.00 C ATOM 226 O THR A 13 -4.979 0.135 0.718 1.00 0.00 O ATOM 227 CB THR A 13 -2.328 -1.338 0.117 1.00 0.00 C ATOM 228 OG1 THR A 13 -3.138 -2.479 -0.200 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.227 -1.201 1.632 1.00 0.00 C ATOM 0 H THR A 13 -1.042 0.835 -0.356 1.00 0.00 H new ATOM 0 HA THR A 13 -3.487 -0.354 -1.418 1.00 0.00 H new ATOM 0 HB THR A 13 -1.324 -1.471 -0.286 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.752 -3.279 0.213 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.804 -2.114 2.052 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.584 -0.356 1.879 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.220 -1.035 2.049 1.00 0.00 H new ATOM 237 N ASN A 14 -3.457 1.763 0.979 1.00 0.00 N ATOM 238 CA ASN A 14 -4.213 2.453 2.016 1.00 0.00 C ATOM 239 C ASN A 14 -5.019 3.635 1.486 1.00 0.00 C ATOM 240 O ASN A 14 -6.178 3.808 1.856 1.00 0.00 O ATOM 241 CB ASN A 14 -3.268 2.925 3.106 1.00 0.00 C ATOM 242 CG ASN A 14 -3.369 2.075 4.356 1.00 0.00 C ATOM 243 OD1 ASN A 14 -4.446 1.598 4.711 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.246 1.860 5.018 1.00 0.00 N ATOM 0 H ASN A 14 -2.592 2.231 0.706 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.931 1.736 2.415 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.244 2.900 2.733 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.492 3.962 3.355 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.252 1.280 5.857 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.373 2.274 4.690 1.00 0.00 H new