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 Set 1.1: A 13 THR OG1 : rot -81:sc= 1.28 USER MOD Set 1.2: A 14 ASN : amide:sc= -1.52 K(o=-0.24,f=1.1) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.0089) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 -13.032 2.321 2.044 1.00 0.00 N ATOM 47 CA LEU A 3 -12.186 1.397 2.781 1.00 0.00 C ATOM 48 C LEU A 3 -11.429 0.473 1.856 1.00 0.00 C ATOM 49 O LEU A 3 -10.330 0.031 2.183 1.00 0.00 O ATOM 50 CB LEU A 3 -12.979 0.579 3.799 1.00 0.00 C ATOM 51 CG LEU A 3 -14.334 0.034 3.337 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.169 -1.225 2.504 1.00 0.00 C ATOM 53 CD2 LEU A 3 -15.214 -0.248 4.537 1.00 0.00 C ATOM 0 HA LEU A 3 -11.467 2.010 3.324 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.363 -0.263 4.113 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.144 1.199 4.680 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.807 0.791 2.711 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.149 -1.586 2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.567 -1.002 1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.672 -1.992 3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.176 -0.635 4.200 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.730 -0.985 5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.370 0.673 5.098 1.00 0.00 H new ATOM 65 N ILE A 4 -12.014 0.174 0.710 1.00 0.00 N ATOM 66 CA ILE A 4 -11.334 -0.646 -0.271 1.00 0.00 C ATOM 67 C ILE A 4 -10.053 0.049 -0.721 1.00 0.00 C ATOM 68 O ILE A 4 -8.989 -0.561 -0.774 1.00 0.00 O ATOM 69 CB ILE A 4 -12.229 -0.958 -1.494 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.410 -1.843 -1.084 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.426 -1.626 -2.603 1.00 0.00 C ATOM 72 CD1 ILE A 4 -13.007 -3.195 -0.529 1.00 0.00 C ATOM 0 H ILE A 4 -12.948 0.483 0.439 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.093 -1.598 0.202 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.617 -0.014 -1.877 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.002 -1.317 -0.335 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.054 -1.995 -1.950 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.079 -1.834 -3.450 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.621 -0.963 -2.920 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.002 -2.560 -2.233 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.900 -3.760 -0.263 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.442 -3.744 -1.282 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.389 -3.055 0.358 1.00 0.00 H new ATOM 84 N HIS A 5 -10.154 1.341 -0.997 1.00 0.00 N ATOM 85 CA HIS A 5 -8.988 2.125 -1.385 1.00 0.00 C ATOM 86 C HIS A 5 -8.042 2.293 -0.205 1.00 0.00 C ATOM 87 O HIS A 5 -6.828 2.365 -0.383 1.00 0.00 O ATOM 88 CB HIS A 5 -9.398 3.498 -1.925 1.00 0.00 C ATOM 89 CG HIS A 5 -9.852 3.483 -3.351 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.239 4.220 -4.336 1.00 0.00 N ATOM 91 CD2 HIS A 5 -10.874 2.832 -3.954 1.00 0.00 C ATOM 92 CE1 HIS A 5 -9.863 4.027 -5.480 1.00 0.00 C ATOM 93 NE2 HIS A 5 -10.858 3.187 -5.276 1.00 0.00 N ATOM 0 H HIS A 5 -11.027 1.868 -0.960 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.474 1.584 -2.179 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.200 3.896 -1.304 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.553 4.181 -1.831 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.572 2.158 -3.480 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.603 4.480 -6.425 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.510 2.856 -5.987 1.00 0.00 H new ATOM 102 N ALA A 6 -8.603 2.336 1.000 1.00 0.00 N ATOM 103 CA ALA A 6 -7.806 2.479 2.209 1.00 0.00 C ATOM 104 C ALA A 6 -6.914 1.261 2.417 1.00 0.00 C ATOM 105 O ALA A 6 -5.709 1.396 2.630 1.00 0.00 O ATOM 106 CB ALA A 6 -8.705 2.692 3.418 1.00 0.00 C ATOM 0 H ALA A 6 -9.608 2.274 1.163 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.167 3.354 2.093 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.092 2.797 4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.298 3.596 3.276 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.370 1.836 3.532 1.00 0.00 H new ATOM 112 N VAL A 7 -7.502 0.070 2.341 1.00 0.00 N ATOM 113 CA VAL A 7 -6.740 -1.158 2.519 1.00 0.00 C ATOM 114 C VAL A 7 -5.802 -1.392 1.335 1.00 0.00 C ATOM 115 O VAL A 7 -4.694 -1.894 1.510 1.00 0.00 O ATOM 116 CB VAL A 7 -7.654 -2.391 2.740 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.658 -2.544 1.613 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.827 -3.659 2.893 1.00 0.00 C ATOM 0 H VAL A 7 -8.496 -0.068 2.159 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.143 -1.032 3.422 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.209 -2.227 3.664 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.283 -3.417 1.799 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.285 -1.654 1.561 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.129 -2.671 0.669 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.491 -4.510 3.047 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.235 -3.819 1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.162 -3.558 3.750 1.00 0.00 H new ATOM 128 N ARG A 8 -6.237 -1.015 0.135 1.00 0.00 N ATOM 129 CA ARG A 8 -5.377 -1.085 -1.037 1.00 0.00 C ATOM 130 C ARG A 8 -4.148 -0.213 -0.844 1.00 0.00 C ATOM 131 O ARG A 8 -3.020 -0.705 -0.888 1.00 0.00 O ATOM 132 CB ARG A 8 -6.132 -0.661 -2.296 1.00 0.00 C ATOM 133 CG ARG A 8 -6.659 -1.822 -3.123 1.00 0.00 C ATOM 134 CD ARG A 8 -7.649 -2.676 -2.348 1.00 0.00 C ATOM 135 NE ARG A 8 -8.315 -3.653 -3.206 1.00 0.00 N ATOM 136 CZ ARG A 8 -9.081 -4.648 -2.760 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.223 -4.852 -1.455 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.697 -5.447 -3.620 1.00 0.00 N ATOM 0 H ARG A 8 -7.176 -0.660 -0.048 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.059 -2.120 -1.162 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.969 -0.024 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.471 -0.057 -2.917 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.140 -1.437 -4.022 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.824 -2.442 -3.449 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.128 -3.195 -1.543 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.396 -2.033 -1.882 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.185 -3.568 -4.214 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.744 -4.246 -0.789 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.811 -5.615 -1.119 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.585 -5.300 -4.623 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.283 -6.209 -3.279 1.00 0.00 H new ATOM 152 N GLY A 9 -4.376 1.074 -0.602 1.00 0.00 N ATOM 153 CA GLY A 9 -3.283 2.004 -0.377 1.00 0.00 C ATOM 154 C GLY A 9 -2.375 1.557 0.749 1.00 0.00 C ATOM 155 O GLY A 9 -1.185 1.871 0.761 1.00 0.00 O ATOM 0 H GLY A 9 -5.305 1.492 -0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.700 2.106 -1.293 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.688 2.989 -0.146 1.00 0.00 H new ATOM 159 N TYR A 10 -2.946 0.817 1.690 1.00 0.00 N ATOM 160 CA TYR A 10 -2.186 0.243 2.785 1.00 0.00 C ATOM 161 C TYR A 10 -1.092 -0.688 2.267 1.00 0.00 C ATOM 162 O TYR A 10 0.091 -0.425 2.462 1.00 0.00 O ATOM 163 CB TYR A 10 -3.127 -0.498 3.744 1.00 0.00 C ATOM 164 CG TYR A 10 -2.428 -1.437 4.702 1.00 0.00 C ATOM 165 CD1 TYR A 10 -1.535 -0.958 5.652 1.00 0.00 C ATOM 166 CD2 TYR A 10 -2.662 -2.806 4.649 1.00 0.00 C ATOM 167 CE1 TYR A 10 -0.894 -1.817 6.522 1.00 0.00 C ATOM 168 CE2 TYR A 10 -2.024 -3.671 5.517 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.139 -3.171 6.450 1.00 0.00 C ATOM 170 OH TYR A 10 -0.497 -4.029 7.317 1.00 0.00 O ATOM 0 H TYR A 10 -3.942 0.600 1.714 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.698 1.052 3.329 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.691 0.236 4.320 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.849 -1.067 3.158 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.339 0.102 5.711 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.353 -3.200 3.918 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.203 -1.429 7.256 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.217 -4.732 5.466 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.780 -4.949 7.136 1.00 0.00 H new ATOM 180 N TRP A 11 -1.472 -1.755 1.573 1.00 0.00 N ATOM 181 CA TRP A 11 -0.486 -2.742 1.155 1.00 0.00 C ATOM 182 C TRP A 11 0.364 -2.225 0.000 1.00 0.00 C ATOM 183 O TRP A 11 1.505 -2.650 -0.174 1.00 0.00 O ATOM 184 CB TRP A 11 -1.132 -4.092 0.815 1.00 0.00 C ATOM 185 CG TRP A 11 -2.104 -4.092 -0.326 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.451 -3.905 -0.248 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.815 -4.343 -1.706 1.00 0.00 C ATOM 188 NE1 TRP A 11 -4.017 -4.009 -1.492 1.00 0.00 N ATOM 189 CE2 TRP A 11 -3.033 -4.276 -2.405 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.643 -4.608 -2.420 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -3.116 -4.471 -3.781 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.726 -4.802 -3.787 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.955 -4.730 -4.455 1.00 0.00 C ATOM 0 H TRP A 11 -2.432 -1.956 1.294 1.00 0.00 H new ATOM 0 HA TRP A 11 0.177 -2.910 2.004 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.338 -4.804 0.589 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.646 -4.459 1.703 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.995 -3.704 0.663 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.009 -3.904 -1.703 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.310 -4.660 -1.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.063 -4.420 -4.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.172 -5.013 -4.349 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.986 -4.882 -5.524 1.00 0.00 H new ATOM 204 N LEU A 12 -0.177 -1.288 -0.763 1.00 0.00 N ATOM 205 CA LEU A 12 0.551 -0.686 -1.874 1.00 0.00 C ATOM 206 C LEU A 12 1.725 0.148 -1.381 1.00 0.00 C ATOM 207 O LEU A 12 2.734 0.284 -2.062 1.00 0.00 O ATOM 208 CB LEU A 12 -0.382 0.195 -2.696 1.00 0.00 C ATOM 209 CG LEU A 12 -1.515 -0.539 -3.405 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.522 0.464 -3.940 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.970 -1.395 -4.536 1.00 0.00 C ATOM 0 H LEU A 12 -1.122 -0.925 -0.634 1.00 0.00 H new ATOM 0 HA LEU A 12 0.937 -1.495 -2.494 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.815 0.949 -2.039 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.209 0.724 -3.443 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.012 -1.194 -2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.329 -0.066 -4.446 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.931 1.045 -3.114 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.029 1.133 -4.645 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.793 -1.911 -5.031 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.454 -0.760 -5.257 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.271 -2.128 -4.133 1.00 0.00 H new ATOM 223 N THR A 13 1.583 0.737 -0.212 1.00 0.00 N ATOM 224 CA THR A 13 2.653 1.535 0.355 1.00 0.00 C ATOM 225 C THR A 13 3.549 0.693 1.261 1.00 0.00 C ATOM 226 O THR A 13 4.604 1.140 1.707 1.00 0.00 O ATOM 227 CB THR A 13 2.081 2.740 1.124 1.00 0.00 C ATOM 228 OG1 THR A 13 1.141 2.293 2.109 1.00 0.00 O ATOM 229 CG2 THR A 13 1.394 3.701 0.163 1.00 0.00 C ATOM 0 H THR A 13 0.742 0.680 0.363 1.00 0.00 H new ATOM 0 HA THR A 13 3.265 1.908 -0.466 1.00 0.00 H new ATOM 0 HB THR A 13 2.903 3.258 1.619 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.275 2.124 1.682 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.994 4.548 0.720 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.115 4.058 -0.572 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.580 3.186 -0.347 1.00 0.00 H new ATOM 237 N ASN A 14 3.111 -0.531 1.532 1.00 0.00 N ATOM 238 CA ASN A 14 3.823 -1.427 2.440 1.00 0.00 C ATOM 239 C ASN A 14 4.645 -2.465 1.693 1.00 0.00 C ATOM 240 O ASN A 14 5.862 -2.534 1.850 1.00 0.00 O ATOM 241 CB ASN A 14 2.838 -2.149 3.348 1.00 0.00 C ATOM 242 CG ASN A 14 2.384 -1.308 4.531 1.00 0.00 C ATOM 243 OD1 ASN A 14 2.172 -1.826 5.626 1.00 0.00 O ATOM 244 ND2 ASN A 14 2.223 -0.012 4.323 1.00 0.00 N ATOM 0 H ASN A 14 2.261 -0.929 1.134 1.00 0.00 H new ATOM 0 HA ASN A 14 4.500 -0.807 3.028 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.966 -2.444 2.765 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.299 -3.065 3.718 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.914 0.592 5.084 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.408 0.383 3.401 1.00 0.00 H new