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=-0.0018) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -90:sc= 1.32 USER MOD Single : A 14 ASN : amide:sc= 1.11 K(o=1.1,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 -12.977 2.085 2.622 1.00 0.00 N ATOM 47 CA LEU A 3 -11.998 1.134 3.112 1.00 0.00 C ATOM 48 C LEU A 3 -11.345 0.348 1.998 1.00 0.00 C ATOM 49 O LEU A 3 -10.216 -0.107 2.145 1.00 0.00 O ATOM 50 CB LEU A 3 -12.616 0.179 4.130 1.00 0.00 C ATOM 51 CG LEU A 3 -14.009 -0.356 3.794 1.00 0.00 C ATOM 52 CD1 LEU A 3 -13.931 -1.531 2.833 1.00 0.00 C ATOM 53 CD2 LEU A 3 -14.720 -0.761 5.065 1.00 0.00 C ATOM 0 HA LEU A 3 -11.221 1.721 3.601 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.944 -0.670 4.256 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.668 0.690 5.092 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.573 0.437 3.303 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.937 -1.889 2.614 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.449 -1.213 1.908 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.351 -2.334 3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.712 -1.142 4.822 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.147 -1.538 5.571 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.814 0.105 5.721 1.00 0.00 H new ATOM 65 N ILE A 4 -12.048 0.177 0.894 1.00 0.00 N ATOM 66 CA ILE A 4 -11.476 -0.523 -0.241 1.00 0.00 C ATOM 67 C ILE A 4 -10.250 0.229 -0.761 1.00 0.00 C ATOM 68 O ILE A 4 -9.218 -0.370 -1.051 1.00 0.00 O ATOM 69 CB ILE A 4 -12.499 -0.722 -1.380 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.668 -1.589 -0.905 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.834 -1.353 -2.597 1.00 0.00 C ATOM 72 CD1 ILE A 4 -13.259 -2.978 -0.453 1.00 0.00 C ATOM 0 H ILE A 4 -13.003 0.508 0.759 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.177 -1.513 0.105 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.885 0.256 -1.666 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.172 -1.083 -0.081 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.393 -1.680 -1.714 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.572 -1.485 -3.388 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.034 -0.704 -2.952 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.419 -2.323 -2.323 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.142 -3.531 -0.132 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.783 -3.504 -1.280 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.558 -2.899 0.378 1.00 0.00 H new ATOM 84 N HIS A 5 -10.356 1.548 -0.842 1.00 0.00 N ATOM 85 CA HIS A 5 -9.226 2.371 -1.254 1.00 0.00 C ATOM 86 C HIS A 5 -8.186 2.429 -0.147 1.00 0.00 C ATOM 87 O HIS A 5 -6.986 2.514 -0.410 1.00 0.00 O ATOM 88 CB HIS A 5 -9.680 3.785 -1.623 1.00 0.00 C ATOM 89 CG HIS A 5 -10.282 3.887 -2.984 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.672 4.547 -4.023 1.00 0.00 N ATOM 91 CD2 HIS A 5 -11.450 3.416 -3.475 1.00 0.00 C ATOM 92 CE1 HIS A 5 -10.436 4.480 -5.090 1.00 0.00 C ATOM 93 NE2 HIS A 5 -11.524 3.799 -4.787 1.00 0.00 N ATOM 0 H HIS A 5 -11.207 2.069 -0.630 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.781 1.915 -2.138 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.408 4.127 -0.887 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.825 4.459 -1.562 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -12.188 2.844 -2.933 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.211 4.911 -6.054 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.293 3.592 -5.424 1.00 0.00 H new ATOM 102 N ALA A 6 -8.657 2.354 1.093 1.00 0.00 N ATOM 103 CA ALA A 6 -7.781 2.409 2.250 1.00 0.00 C ATOM 104 C ALA A 6 -6.870 1.191 2.308 1.00 0.00 C ATOM 105 O ALA A 6 -5.660 1.322 2.480 1.00 0.00 O ATOM 106 CB ALA A 6 -8.600 2.517 3.527 1.00 0.00 C ATOM 0 H ALA A 6 -9.646 2.254 1.320 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.153 3.295 2.156 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.931 2.557 4.386 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.205 3.423 3.496 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.252 1.648 3.616 1.00 0.00 H new ATOM 112 N VAL A 7 -7.454 0.006 2.156 1.00 0.00 N ATOM 113 CA VAL A 7 -6.684 -1.225 2.226 1.00 0.00 C ATOM 114 C VAL A 7 -5.747 -1.358 1.027 1.00 0.00 C ATOM 115 O VAL A 7 -4.614 -1.812 1.174 1.00 0.00 O ATOM 116 CB VAL A 7 -7.590 -2.475 2.346 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.589 -2.546 1.206 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.751 -3.741 2.404 1.00 0.00 C ATOM 0 H VAL A 7 -8.451 -0.125 1.985 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.082 -1.168 3.133 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.153 -2.390 3.276 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.209 -3.435 1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.221 -1.658 1.220 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.055 -2.596 0.257 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.406 -4.608 2.488 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.154 -3.824 1.496 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.090 -3.700 3.270 1.00 0.00 H new ATOM 128 N ARG A 8 -6.211 -0.945 -0.153 1.00 0.00 N ATOM 129 CA ARG A 8 -5.375 -0.970 -1.346 1.00 0.00 C ATOM 130 C ARG A 8 -4.113 -0.153 -1.131 1.00 0.00 C ATOM 131 O ARG A 8 -3.006 -0.687 -1.167 1.00 0.00 O ATOM 132 CB ARG A 8 -6.138 -0.442 -2.561 1.00 0.00 C ATOM 133 CG ARG A 8 -6.728 -1.530 -3.446 1.00 0.00 C ATOM 134 CD ARG A 8 -7.736 -2.390 -2.708 1.00 0.00 C ATOM 135 NE ARG A 8 -8.448 -3.289 -3.613 1.00 0.00 N ATOM 136 CZ ARG A 8 -9.121 -4.368 -3.219 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.126 -4.729 -1.943 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.781 -5.094 -4.108 1.00 0.00 N ATOM 0 H ARG A 8 -7.156 -0.592 -0.304 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.097 -2.006 -1.537 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.943 0.207 -2.217 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.466 0.173 -3.159 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.209 -1.071 -4.310 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.925 -2.161 -3.826 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.224 -2.974 -1.943 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.453 -1.750 -2.194 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.428 -3.076 -4.610 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.612 -4.179 -1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.644 -5.557 -1.649 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.773 -4.826 -5.092 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.297 -5.921 -3.809 1.00 0.00 H new ATOM 152 N GLY A 9 -4.291 1.139 -0.881 1.00 0.00 N ATOM 153 CA GLY A 9 -3.160 2.015 -0.650 1.00 0.00 C ATOM 154 C GLY A 9 -2.295 1.533 0.497 1.00 0.00 C ATOM 155 O GLY A 9 -1.077 1.711 0.482 1.00 0.00 O ATOM 0 H GLY A 9 -5.202 1.596 -0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.558 2.077 -1.557 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.519 3.022 -0.436 1.00 0.00 H new ATOM 159 N TYR A 10 -2.935 0.913 1.480 1.00 0.00 N ATOM 160 CA TYR A 10 -2.243 0.343 2.627 1.00 0.00 C ATOM 161 C TYR A 10 -1.148 -0.630 2.193 1.00 0.00 C ATOM 162 O TYR A 10 0.036 -0.350 2.376 1.00 0.00 O ATOM 163 CB TYR A 10 -3.249 -0.352 3.554 1.00 0.00 C ATOM 164 CG TYR A 10 -2.627 -1.284 4.571 1.00 0.00 C ATOM 165 CD1 TYR A 10 -2.813 -2.657 4.477 1.00 0.00 C ATOM 166 CD2 TYR A 10 -1.848 -0.796 5.611 1.00 0.00 C ATOM 167 CE1 TYR A 10 -2.244 -3.519 5.392 1.00 0.00 C ATOM 168 CE2 TYR A 10 -1.275 -1.653 6.532 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.474 -3.013 6.416 1.00 0.00 C ATOM 170 OH TYR A 10 -0.902 -3.871 7.327 1.00 0.00 O ATOM 0 H TYR A 10 -3.947 0.792 1.504 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.761 1.155 3.171 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.823 0.409 4.082 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.954 -0.918 2.945 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.414 -3.057 3.674 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.687 0.268 5.702 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.401 -4.584 5.306 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.674 -1.260 7.339 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.390 -3.356 7.985 1.00 0.00 H new ATOM 180 N TRP A 11 -1.523 -1.757 1.596 1.00 0.00 N ATOM 181 CA TRP A 11 -0.533 -2.781 1.278 1.00 0.00 C ATOM 182 C TRP A 11 0.405 -2.309 0.175 1.00 0.00 C ATOM 183 O TRP A 11 1.594 -2.623 0.187 1.00 0.00 O ATOM 184 CB TRP A 11 -1.191 -4.128 0.924 1.00 0.00 C ATOM 185 CG TRP A 11 -2.005 -4.155 -0.337 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.329 -3.858 -0.461 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.558 -4.541 -1.642 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.733 -4.025 -1.762 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.664 -4.444 -2.508 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.331 -4.953 -2.161 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.577 -4.746 -3.864 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.245 -5.254 -3.507 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.362 -5.150 -4.346 1.00 0.00 C ATOM 0 H TRP A 11 -2.481 -1.982 1.328 1.00 0.00 H new ATOM 0 HA TRP A 11 0.063 -2.948 2.175 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.408 -4.881 0.843 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.833 -4.424 1.753 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.969 -3.537 0.348 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.676 -3.863 -2.116 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.536 -5.035 -1.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.437 -4.664 -4.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.700 -5.575 -3.919 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.262 -5.393 -5.393 1.00 0.00 H new ATOM 204 N LEU A 12 -0.123 -1.518 -0.749 1.00 0.00 N ATOM 205 CA LEU A 12 0.665 -0.977 -1.847 1.00 0.00 C ATOM 206 C LEU A 12 1.846 -0.146 -1.351 1.00 0.00 C ATOM 207 O LEU A 12 2.911 -0.163 -1.958 1.00 0.00 O ATOM 208 CB LEU A 12 -0.227 -0.131 -2.757 1.00 0.00 C ATOM 209 CG LEU A 12 -1.254 -0.921 -3.571 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.249 0.020 -4.234 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.557 -1.771 -4.620 1.00 0.00 C ATOM 0 H LEU A 12 -1.103 -1.235 -0.759 1.00 0.00 H new ATOM 0 HA LEU A 12 1.072 -1.818 -2.408 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.755 0.600 -2.145 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.407 0.428 -3.445 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.798 -1.578 -2.892 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.971 -0.560 -4.808 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.771 0.595 -3.469 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.718 0.700 -4.900 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.301 -2.327 -5.191 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.009 -1.127 -5.293 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.121 -2.470 -4.130 1.00 0.00 H new ATOM 223 N THR A 13 1.660 0.580 -0.258 1.00 0.00 N ATOM 224 CA THR A 13 2.722 1.423 0.282 1.00 0.00 C ATOM 225 C THR A 13 3.578 0.677 1.306 1.00 0.00 C ATOM 226 O THR A 13 4.681 1.106 1.643 1.00 0.00 O ATOM 227 CB THR A 13 2.144 2.689 0.937 1.00 0.00 C ATOM 228 OG1 THR A 13 1.123 2.332 1.880 1.00 0.00 O ATOM 229 CG2 THR A 13 1.566 3.624 -0.111 1.00 0.00 C ATOM 0 H THR A 13 0.789 0.604 0.272 1.00 0.00 H new ATOM 0 HA THR A 13 3.353 1.705 -0.561 1.00 0.00 H new ATOM 0 HB THR A 13 2.953 3.204 1.455 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.255 2.301 1.426 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.163 4.512 0.376 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.350 3.917 -0.809 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.769 3.115 -0.653 1.00 0.00 H new ATOM 237 N ASN A 14 3.075 -0.449 1.783 1.00 0.00 N ATOM 238 CA ASN A 14 3.729 -1.179 2.863 1.00 0.00 C ATOM 239 C ASN A 14 4.642 -2.279 2.347 1.00 0.00 C ATOM 240 O ASN A 14 5.560 -2.704 3.046 1.00 0.00 O ATOM 241 CB ASN A 14 2.681 -1.761 3.796 1.00 0.00 C ATOM 242 CG ASN A 14 2.304 -0.800 4.911 1.00 0.00 C ATOM 243 OD1 ASN A 14 2.879 -0.840 5.998 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.352 0.078 4.645 1.00 0.00 N ATOM 0 H ASN A 14 2.216 -0.880 1.441 1.00 0.00 H new ATOM 0 HA ASN A 14 4.356 -0.472 3.406 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.790 -2.017 3.223 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.058 -2.687 4.230 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.070 0.755 5.354 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.900 0.078 3.731 1.00 0.00 H new