USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -170:sc= -0.725 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.408 X(o=-0.41,f=-0.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -2.751 -11.260 -5.881 1.00 0.00 N ATOM 27 CA LEU A 3 -1.961 -10.033 -6.129 1.00 0.00 C ATOM 28 C LEU A 3 -2.814 -8.749 -6.169 1.00 0.00 C ATOM 29 O LEU A 3 -2.394 -7.707 -5.674 1.00 0.00 O ATOM 30 CB LEU A 3 -1.100 -10.167 -7.394 1.00 0.00 C ATOM 31 CG LEU A 3 -1.871 -9.980 -8.706 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.432 -8.684 -9.394 1.00 0.00 C ATOM 33 CD2 LEU A 3 -1.702 -11.193 -9.619 1.00 0.00 C ATOM 0 HA LEU A 3 -1.298 -9.928 -5.270 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.296 -9.432 -7.351 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.633 -11.152 -7.398 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.934 -9.898 -8.480 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.986 -8.561 -10.325 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.633 -7.837 -8.737 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.365 -8.730 -9.610 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.259 -11.034 -10.542 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.646 -11.329 -9.851 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.080 -12.083 -9.116 1.00 0.00 H new ATOM 45 N ALA A 4 -4.035 -8.879 -6.696 1.00 0.00 N ATOM 46 CA ALA A 4 -5.064 -7.819 -6.675 1.00 0.00 C ATOM 47 C ALA A 4 -5.318 -7.239 -5.269 1.00 0.00 C ATOM 48 O ALA A 4 -5.533 -6.040 -5.127 1.00 0.00 O ATOM 49 CB ALA A 4 -6.365 -8.372 -7.265 1.00 0.00 C ATOM 0 H ALA A 4 -4.347 -9.733 -7.157 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.690 -6.992 -7.278 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.129 -7.595 -7.253 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.191 -8.694 -8.292 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.702 -9.222 -6.671 1.00 0.00 H new ATOM 55 N SER A 5 -5.083 -8.074 -4.256 1.00 0.00 N ATOM 56 CA SER A 5 -5.175 -7.714 -2.825 1.00 0.00 C ATOM 57 C SER A 5 -3.801 -7.388 -2.205 1.00 0.00 C ATOM 58 O SER A 5 -3.697 -6.616 -1.255 1.00 0.00 O ATOM 59 CB SER A 5 -5.829 -8.855 -2.041 1.00 0.00 C ATOM 60 OG SER A 5 -6.145 -8.390 -0.731 1.00 0.00 O ATOM 0 H SER A 5 -4.816 -9.047 -4.403 1.00 0.00 H new ATOM 0 HA SER A 5 -5.785 -6.813 -2.763 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.732 -9.193 -2.549 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.155 -9.710 -1.986 1.00 0.00 H new ATOM 0 HG SER A 5 -6.566 -9.113 -0.220 1.00 0.00 H new ATOM 66 N THR A 6 -2.724 -7.880 -2.817 1.00 0.00 N ATOM 67 CA THR A 6 -1.324 -7.559 -2.442 1.00 0.00 C ATOM 68 C THR A 6 -1.033 -6.049 -2.586 1.00 0.00 C ATOM 69 O THR A 6 -0.305 -5.467 -1.781 1.00 0.00 O ATOM 70 CB THR A 6 -0.369 -8.434 -3.278 1.00 0.00 C ATOM 71 OG1 THR A 6 -0.721 -9.809 -3.075 1.00 0.00 O ATOM 72 CG2 THR A 6 1.114 -8.229 -2.951 1.00 0.00 C ATOM 0 H THR A 6 -2.789 -8.526 -3.604 1.00 0.00 H new ATOM 0 HA THR A 6 -1.164 -7.789 -1.389 1.00 0.00 H new ATOM 0 HB THR A 6 -0.488 -8.135 -4.319 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.033 -10.385 -3.469 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.719 -8.880 -3.582 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.387 -7.190 -3.135 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.292 -8.471 -1.903 1.00 0.00 H new ATOM 80 N LEU A 7 -1.742 -5.412 -3.521 1.00 0.00 N ATOM 81 CA LEU A 7 -1.774 -3.947 -3.703 1.00 0.00 C ATOM 82 C LEU A 7 -2.713 -3.234 -2.713 1.00 0.00 C ATOM 83 O LEU A 7 -2.556 -2.042 -2.485 1.00 0.00 O ATOM 84 CB LEU A 7 -2.106 -3.679 -5.183 1.00 0.00 C ATOM 85 CG LEU A 7 -2.921 -2.429 -5.550 1.00 0.00 C ATOM 86 CD1 LEU A 7 -2.138 -1.116 -5.426 1.00 0.00 C ATOM 87 CD2 LEU A 7 -3.471 -2.602 -6.965 1.00 0.00 C ATOM 0 H LEU A 7 -2.327 -5.908 -4.193 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.801 -3.517 -3.467 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.163 -3.628 -5.728 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.646 -4.547 -5.561 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.733 -2.345 -4.827 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.782 -0.281 -5.702 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.801 -0.989 -4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.274 -1.143 -6.090 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.052 -1.722 -7.240 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.644 -2.723 -7.665 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.110 -3.484 -7.002 1.00 0.00 H new ATOM 99 N THR A 8 -3.522 -3.989 -1.978 1.00 0.00 N ATOM 100 CA THR A 8 -4.490 -3.455 -0.999 1.00 0.00 C ATOM 101 C THR A 8 -3.878 -3.429 0.414 1.00 0.00 C ATOM 102 O THR A 8 -4.371 -2.716 1.273 1.00 0.00 O ATOM 103 CB THR A 8 -5.792 -4.277 -1.083 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.243 -4.245 -2.442 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.920 -3.779 -0.171 1.00 0.00 C ATOM 0 H THR A 8 -3.532 -5.007 -2.039 1.00 0.00 H new ATOM 0 HA THR A 8 -4.736 -2.420 -1.235 1.00 0.00 H new ATOM 0 HB THR A 8 -5.556 -5.284 -0.740 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.071 -4.763 -2.524 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.796 -4.415 -0.295 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.591 -3.814 0.867 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.176 -2.753 -0.436 1.00 0.00 H new ATOM 113 N ARG A 9 -2.739 -4.097 0.609 1.00 0.00 N ATOM 114 CA ARG A 9 -2.001 -4.103 1.889 1.00 0.00 C ATOM 115 C ARG A 9 -0.809 -3.136 1.907 1.00 0.00 C ATOM 116 O ARG A 9 -0.743 -2.239 2.743 1.00 0.00 O ATOM 117 CB ARG A 9 -1.509 -5.513 2.207 1.00 0.00 C ATOM 118 CG ARG A 9 -2.655 -6.413 2.661 1.00 0.00 C ATOM 119 CD ARG A 9 -2.111 -7.798 3.005 1.00 0.00 C ATOM 120 NE ARG A 9 -2.332 -8.740 1.891 1.00 0.00 N ATOM 121 CZ ARG A 9 -3.455 -9.430 1.668 1.00 0.00 C ATOM 122 NH1 ARG A 9 -4.532 -9.270 2.429 1.00 0.00 N ATOM 123 NH2 ARG A 9 -3.519 -10.278 0.655 1.00 0.00 N ATOM 0 H ARG A 9 -2.293 -4.656 -0.119 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.705 -3.763 2.648 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.035 -5.942 1.324 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.749 -5.468 2.987 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.150 -5.979 3.530 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.404 -6.491 1.873 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.045 -7.731 3.224 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.599 -8.172 3.905 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.563 -8.876 1.235 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.514 -8.608 3.205 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.376 -9.809 2.237 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.712 -10.405 0.045 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.376 -10.805 0.484 1.00 0.00 H new ATOM 137 N TRP A 10 0.064 -3.254 0.908 1.00 0.00 N ATOM 138 CA TRP A 10 1.184 -2.312 0.721 1.00 0.00 C ATOM 139 C TRP A 10 0.703 -0.860 0.490 1.00 0.00 C ATOM 140 O TRP A 10 1.328 0.085 0.968 1.00 0.00 O ATOM 141 CB TRP A 10 2.122 -2.872 -0.363 1.00 0.00 C ATOM 142 CG TRP A 10 2.577 -1.860 -1.403 1.00 0.00 C ATOM 143 CD1 TRP A 10 2.061 -1.756 -2.636 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.502 -0.834 -1.243 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.625 -0.704 -3.253 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.502 -0.129 -2.435 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.328 -0.459 -0.199 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.358 0.952 -2.594 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.166 0.646 -0.340 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.190 1.341 -1.550 1.00 0.00 C ATOM 0 H TRP A 10 0.023 -3.995 0.208 1.00 0.00 H new ATOM 0 HA TRP A 10 1.766 -2.232 1.639 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.003 -3.293 0.122 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.616 -3.692 -0.873 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.315 -2.410 -3.063 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.413 -0.394 -4.202 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.324 -1.021 0.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.378 1.491 -3.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.792 0.962 0.481 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.856 2.182 -1.676 1.00 0.00 H new ATOM 161 N ALA A 11 -0.510 -0.723 -0.051 1.00 0.00 N ATOM 162 CA ALA A 11 -1.193 0.586 -0.183 1.00 0.00 C ATOM 163 C ALA A 11 -1.603 1.223 1.160 1.00 0.00 C ATOM 164 O ALA A 11 -2.026 2.377 1.204 1.00 0.00 O ATOM 165 CB ALA A 11 -2.434 0.484 -1.068 1.00 0.00 C ATOM 0 H ALA A 11 -1.053 -1.508 -0.412 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.447 1.234 -0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.909 1.462 -1.142 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.145 0.145 -2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.135 -0.228 -0.631 1.00 0.00 H new ATOM 171 N HIS A 12 -1.399 0.489 2.249 1.00 0.00 N ATOM 172 CA HIS A 12 -1.623 0.986 3.621 1.00 0.00 C ATOM 173 C HIS A 12 -0.307 1.361 4.331 1.00 0.00 C ATOM 174 O HIS A 12 -0.317 1.757 5.493 1.00 0.00 O ATOM 175 CB HIS A 12 -2.388 -0.076 4.422 1.00 0.00 C ATOM 176 CG HIS A 12 -3.852 -0.196 4.002 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.678 0.819 3.732 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.533 -1.324 3.823 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.849 0.309 3.359 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.764 -1.014 3.428 1.00 0.00 N ATOM 0 H HIS A 12 -1.071 -0.476 2.214 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.213 1.900 3.559 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.899 -1.042 4.296 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.338 0.170 5.483 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.151 -2.323 3.973 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.718 0.873 3.053 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.511 -1.675 3.216 1.00 0.00 H new ATOM 189 N TYR A 13 0.768 1.435 3.546 1.00 0.00 N ATOM 190 CA TYR A 13 2.113 1.792 4.036 1.00 0.00 C ATOM 191 C TYR A 13 2.481 3.235 3.651 1.00 0.00 C ATOM 192 O TYR A 13 2.681 4.096 4.509 1.00 0.00 O ATOM 193 CB TYR A 13 3.100 0.796 3.422 1.00 0.00 C ATOM 194 CG TYR A 13 4.270 0.523 4.353 1.00 0.00 C ATOM 195 CD1 TYR A 13 4.021 0.019 5.626 1.00 0.00 C ATOM 196 CD2 TYR A 13 5.576 0.675 3.902 1.00 0.00 C ATOM 197 CE1 TYR A 13 5.077 -0.336 6.448 1.00 0.00 C ATOM 198 CE2 TYR A 13 6.634 0.320 4.727 1.00 0.00 C ATOM 199 CZ TYR A 13 6.378 -0.174 5.999 1.00 0.00 C ATOM 200 OH TYR A 13 7.408 -0.470 6.836 1.00 0.00 O ATOM 0 H TYR A 13 0.737 1.249 2.544 1.00 0.00 H new ATOM 0 HA TYR A 13 2.144 1.742 5.124 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.585 -0.139 3.201 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.471 1.187 2.475 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.005 -0.095 5.973 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.767 1.068 2.914 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.888 -0.737 7.433 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.651 0.427 4.381 1.00 0.00 H new ATOM 0 HH TYR A 13 8.259 -0.307 6.378 1.00 0.00 H new