USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 hydrogens (64 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 NoAdj-H: A 3 DSG H2 : A 3 DSG N : A 2 TRP C :(H bumps) USER MOD NoAdj-H: A 3 DSG H : A 3 DSG N : A 2 TRP C :(H bumps) USER MOD NoAdj-H: A 7 ORN H2 : A 7 ORN N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 9 DAL H2 : A 9 DAL N : A 8 ASP C :(H bumps) USER MOD NoAdj-H: A 9 DAL H : A 9 DAL N : A 8 ASP C :(H bumps) USER MOD NoAdj-H: A 12 DSN H2 : A 12 DSN N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 12 DSN H : A 12 DSN N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 13 LME H2 : A 13 LME N : A 12 DSN C :(H bumps) USER MOD NoAdj-H: A 13 LME H : A 13 LME N : A 12 DSN C :(H bumps) USER MOD NoAdj-H: A 14 KYN H2 : A 14 KYN N : A 13 LME C :(H bumps) USER MOD Single : A 12 DSN OG : rot 180:sc= -0.881 USER MOD Single : A 13 LME OE2 : rot 179:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 2.144 -8.396 -0.786 1.00 0.00 N ATOM 2 CA TRP A 2 0.699 -8.258 -0.463 1.00 0.00 C ATOM 3 C TRP A 2 0.180 -6.885 -1.008 1.00 0.00 C ATOM 4 O TRP A 2 -0.475 -6.885 -2.052 1.00 0.00 O ATOM 5 CB TRP A 2 0.351 -8.617 1.018 1.00 0.00 C ATOM 6 CG TRP A 2 -0.717 -9.709 1.219 1.00 0.00 C ATOM 7 CD1 TRP A 2 -2.113 -9.486 1.228 1.00 0.00 C ATOM 8 CD2 TRP A 2 -0.562 -11.081 1.315 1.00 0.00 C ATOM 9 NE1 TRP A 2 -2.832 -10.691 1.321 1.00 0.00 N ATOM 10 CE2 TRP A 2 -1.852 -11.667 1.380 1.00 0.00 C ATOM 11 CE3 TRP A 2 0.596 -11.899 1.305 1.00 0.00 C ATOM 12 CZ2 TRP A 2 -1.992 -13.073 1.453 1.00 0.00 C ATOM 13 CZ3 TRP A 2 0.434 -13.283 1.396 1.00 0.00 C ATOM 14 CH2 TRP A 2 -0.839 -13.860 1.488 1.00 0.00 C ATOM 0 HA TRP A 2 0.125 -9.021 -0.989 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.266 -8.936 1.517 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.013 -7.710 1.520 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.571 -8.510 1.170 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.844 -10.817 1.341 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.581 -11.462 1.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.971 -13.528 1.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.306 -13.920 1.395 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.930 -14.932 1.588 1.00 0.00 H new HETATM 25 N DSG A 3 0.552 -5.727 -0.427 1.00 0.00 N HETATM 26 CA DSG A 3 -0.183 -4.436 -0.341 1.00 0.00 C HETATM 27 C DSG A 3 0.529 -3.161 -0.891 1.00 0.00 C HETATM 28 O DSG A 3 1.728 -3.228 -1.170 1.00 0.00 O HETATM 29 CB DSG A 3 -1.616 -4.658 -0.918 1.00 0.00 C HETATM 30 CG DSG A 3 -1.772 -4.444 -2.441 1.00 0.00 C HETATM 31 OD1 DSG A 3 -2.878 -4.269 -2.954 1.00 0.00 O HETATM 32 ND2 DSG A 3 -0.682 -4.457 -3.193 1.00 0.00 N HETATM 0 HD22 DSG A 3 -0.756 -4.318 -4.201 1.00 0.00 H new HETATM 0 HD21 DSG A 3 0.232 -4.606 -2.764 1.00 0.00 H new HETATM 0 HB3 DSG A 3 -1.929 -5.675 -0.680 1.00 0.00 H new HETATM 0 HB2 DSG A 3 -2.302 -3.985 -0.404 1.00 0.00 H new HETATM 0 HA DSG A 3 -0.226 -4.175 0.716 1.00 0.00 H new ATOM 39 N ASP A 4 -0.127 -2.001 -1.095 1.00 0.00 N ATOM 40 CA ASP A 4 0.244 -0.969 -2.101 1.00 0.00 C ATOM 41 C ASP A 4 1.586 -0.293 -1.682 1.00 0.00 C ATOM 42 O ASP A 4 2.487 -0.207 -2.521 1.00 0.00 O ATOM 43 CB ASP A 4 -0.966 -0.016 -2.339 1.00 0.00 C ATOM 44 CG ASP A 4 -1.279 0.327 -3.803 1.00 0.00 C ATOM 45 OD1 ASP A 4 -1.308 -0.581 -4.662 1.00 0.00 O ATOM 46 OD2 ASP A 4 -1.496 1.524 -4.097 1.00 0.00 O ATOM 0 H ASP A 4 -0.952 -1.743 -0.554 1.00 0.00 H new ATOM 0 HA ASP A 4 0.448 -1.403 -3.080 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.852 -0.470 -1.896 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.781 0.914 -1.801 1.00 0.00 H new ATOM 51 N THR A 5 1.771 0.245 -0.458 1.00 0.00 N ATOM 52 CA THR A 5 3.011 0.934 -0.001 1.00 0.00 C ATOM 53 C THR A 5 2.900 2.485 -0.116 1.00 0.00 C ATOM 54 O THR A 5 3.085 3.007 -1.223 1.00 0.00 O ATOM 55 CB THR A 5 3.637 0.341 1.314 1.00 0.00 C ATOM 56 OG1 THR A 5 2.641 0.397 2.376 1.00 0.00 O ATOM 57 CG2 THR A 5 4.073 -1.136 1.228 1.00 0.00 C ATOM 0 H THR A 5 1.049 0.215 0.262 1.00 0.00 H new ATOM 0 HA THR A 5 3.800 0.691 -0.713 1.00 0.00 H new ATOM 0 HB THR A 5 4.526 0.944 1.496 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.491 -1.448 2.185 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.210 -1.757 0.989 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.827 -1.248 0.449 1.00 0.00 H new ATOM 64 N GLY A 6 2.586 3.280 0.928 1.00 0.00 N ATOM 65 CA GLY A 6 2.796 4.751 0.969 1.00 0.00 C ATOM 66 C GLY A 6 2.031 5.398 -0.227 1.00 0.00 C ATOM 67 O GLY A 6 1.068 4.790 -0.703 1.00 0.00 O ATOM 0 H GLY A 6 2.171 2.915 1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.435 5.158 1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.859 4.983 0.908 1.00 0.00 H new HETATM 71 N ORN A 7 2.475 6.526 -0.819 1.00 0.00 N HETATM 72 CA ORN A 7 1.705 7.565 -1.550 1.00 0.00 C HETATM 73 CB ORN A 7 2.636 8.101 -2.685 1.00 0.00 C HETATM 74 CG ORN A 7 4.138 7.705 -2.691 1.00 0.00 C HETATM 75 CD ORN A 7 4.956 8.455 -1.625 1.00 0.00 C HETATM 76 NE ORN A 7 6.396 8.424 -1.936 1.00 0.00 N HETATM 77 C ORN A 7 0.349 7.030 -2.108 1.00 0.00 C HETATM 78 O ORN A 7 -0.680 7.207 -1.451 1.00 0.00 O HETATM 0 HG3 ORN A 7 4.227 6.632 -2.522 1.00 0.00 H new HETATM 0 HG2 ORN A 7 4.559 7.909 -3.676 1.00 0.00 H new HETATM 0 HE2 ORN A 7 7.062 8.883 -1.314 1.00 0.00 H new HETATM 0 HE1 ORN A 7 6.727 7.944 -2.773 1.00 0.00 H new HETATM 0 HD3 ORN A 7 4.617 9.489 -1.564 1.00 0.00 H new HETATM 0 HD2 ORN A 7 4.783 8.005 -0.647 1.00 0.00 H new HETATM 0 HB3 ORN A 7 2.210 7.781 -3.636 1.00 0.00 H new HETATM 0 HB2 ORN A 7 2.585 9.190 -2.663 1.00 0.00 H new HETATM 0 HA ORN A 7 1.423 8.369 -0.870 1.00 0.00 H new HETATM 0 H ORN A 7 3.427 6.300 -1.107 1.00 0.00 H new ATOM 90 N ASP A 8 0.289 6.283 -3.228 1.00 0.00 N ATOM 91 CA ASP A 8 -0.895 6.170 -4.124 1.00 0.00 C ATOM 92 C ASP A 8 -1.934 5.215 -3.461 1.00 0.00 C ATOM 93 O ASP A 8 -1.560 4.470 -2.551 1.00 0.00 O ATOM 94 CB ASP A 8 -0.388 5.630 -5.493 1.00 0.00 C ATOM 95 CG ASP A 8 1.108 5.827 -5.766 1.00 0.00 C ATOM 96 OD1 ASP A 8 1.510 6.926 -6.208 1.00 0.00 O ATOM 97 OD2 ASP A 8 1.891 4.880 -5.532 1.00 0.00 O ATOM 0 H ASP A 8 1.080 5.724 -3.549 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.388 7.129 -4.284 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.613 4.565 -5.550 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.952 6.118 -6.288 1.00 0.00 H new HETATM 102 N DAL A 9 -3.237 5.219 -3.809 1.00 0.00 N HETATM 103 CA DAL A 9 -4.228 4.162 -3.473 1.00 0.00 C HETATM 104 CB DAL A 9 -4.272 2.860 -4.302 1.00 0.00 C HETATM 105 C DAL A 9 -5.614 4.752 -3.058 1.00 0.00 C HETATM 106 O DAL A 9 -6.325 5.272 -3.920 1.00 0.00 O HETATM 0 HB3 DAL A 9 -4.483 3.099 -5.344 1.00 0.00 H new HETATM 0 HB2 DAL A 9 -3.310 2.352 -4.234 1.00 0.00 H new HETATM 0 HB1 DAL A 9 -5.054 2.208 -3.914 1.00 0.00 H new HETATM 0 HA DAL A 9 -3.781 3.722 -2.581 1.00 0.00 H new ATOM 112 N ASP A 10 -6.096 4.594 -1.805 1.00 0.00 N ATOM 113 CA ASP A 10 -7.537 4.607 -1.431 1.00 0.00 C ATOM 114 C ASP A 10 -7.710 4.557 0.128 1.00 0.00 C ATOM 115 O ASP A 10 -8.709 5.065 0.637 1.00 0.00 O ATOM 116 CB ASP A 10 -8.267 3.479 -2.219 1.00 0.00 C ATOM 117 CG ASP A 10 -9.769 3.648 -2.464 1.00 0.00 C ATOM 118 OD1 ASP A 10 -10.450 4.373 -1.702 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.282 3.061 -3.445 1.00 0.00 O ATOM 0 H ASP A 10 -5.483 4.450 -1.003 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.013 5.544 -1.720 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.778 3.374 -3.187 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.117 2.542 -1.683 1.00 0.00 H new ATOM 124 N GLY A 11 -6.721 4.077 0.909 1.00 0.00 N ATOM 125 CA GLY A 11 -6.539 4.338 2.360 1.00 0.00 C ATOM 126 C GLY A 11 -5.134 4.967 2.616 1.00 0.00 C ATOM 127 O GLY A 11 -4.918 6.110 2.208 1.00 0.00 O ATOM 0 H GLY A 11 -5.993 3.470 0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.319 5.011 2.718 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.638 3.408 2.921 1.00 0.00 H new HETATM 131 N DSN A 12 -4.123 4.256 3.158 1.00 0.00 N HETATM 132 CA DSN A 12 -2.738 4.750 3.384 1.00 0.00 C HETATM 133 C DSN A 12 -2.377 4.769 4.906 1.00 0.00 C HETATM 134 O DSN A 12 -2.893 5.671 5.592 1.00 0.00 O HETATM 135 CB DSN A 12 -1.795 4.386 2.194 1.00 0.00 C HETATM 136 OG DSN A 12 -1.692 2.974 2.061 1.00 0.00 O HETATM 0 HG DSN A 12 -1.099 2.758 1.311 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -2.180 4.818 1.270 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -0.807 4.816 2.359 1.00 0.00 H new HETATM 0 HA DSN A 12 -2.552 5.818 3.270 1.00 0.00 H new HETATM 142 N LME A 13 -1.481 3.959 5.521 1.00 0.00 N HETATM 143 CA LME A 13 -0.242 3.343 4.975 1.00 0.00 C HETATM 144 CB LME A 13 1.089 3.678 5.768 1.00 0.00 C HETATM 145 C1 LME A 13 2.249 4.102 4.826 1.00 0.00 C HETATM 146 CG LME A 13 0.908 4.795 6.850 1.00 0.00 C HETATM 147 CD LME A 13 1.784 4.686 8.109 1.00 0.00 C HETATM 148 OE1 LME A 13 1.384 3.984 9.065 1.00 0.00 O HETATM 149 OE2 LME A 13 2.863 5.316 8.153 1.00 0.00 O HETATM 150 C LME A 13 -0.446 1.923 4.360 1.00 0.00 C HETATM 151 O LME A 13 -1.552 1.383 4.396 1.00 0.00 O HETATM 0 HG3 LME A 13 1.106 5.759 6.380 1.00 0.00 H new HETATM 0 HG2 LME A 13 -0.136 4.801 7.162 1.00 0.00 H new HETATM 0 HE2 LME A 13 3.296 5.163 9.018 1.00 0.00 H new HETATM 0 HB LME A 13 1.340 2.743 6.269 1.00 0.00 H new HETATM 0 HA LME A 13 -0.003 3.891 4.063 1.00 0.00 H new HETATM 0 H13 LME A 13 2.467 3.292 4.130 1.00 0.00 H new HETATM 0 H12 LME A 13 1.958 4.992 4.268 1.00 0.00 H new HETATM 0 H11 LME A 13 3.137 4.321 5.418 1.00 0.00 H new HETATM 160 C KYN A 14 1.578 -0.496 2.442 1.00 0.00 C HETATM 161 N KYN A 14 0.591 1.249 3.808 1.00 0.00 N HETATM 162 C1 KYN A 14 1.337 -2.408 4.980 1.00 0.00 C HETATM 163 N1 KYN A 14 0.432 -5.159 4.056 1.00 0.00 N HETATM 164 O2 KYN A 14 2.247 -2.802 4.244 1.00 0.00 O HETATM 165 CA KYN A 14 0.693 -0.230 3.683 1.00 0.00 C HETATM 166 CB KYN A 14 1.179 -0.863 5.021 1.00 0.00 C HETATM 167 CG KYN A 14 0.115 -4.714 5.276 1.00 0.00 C HETATM 168 CZ KYN A 14 -0.694 -3.932 7.832 1.00 0.00 C HETATM 169 CD1 KYN A 14 -0.603 -5.592 6.097 1.00 0.00 C HETATM 170 CD2 KYN A 14 0.480 -3.420 5.753 1.00 0.00 C HETATM 171 CE1 KYN A 14 -1.002 -5.198 7.364 1.00 0.00 C HETATM 172 CE2 KYN A 14 0.016 -3.049 7.031 1.00 0.00 C HETATM 173 O KYN A 14 1.372 -1.407 1.636 1.00 0.00 O HETATM 0 HN1A KYN A 14 0.955 -4.562 3.415 1.00 0.00 H new HETATM 0 HZ KYN A 14 -1.009 -3.629 8.830 1.00 0.00 H new HETATM 0 HN1 KYN A 14 0.151 -6.096 3.766 1.00 0.00 H new HETATM 0 HE2 KYN A 14 0.220 -2.044 7.399 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -1.561 -5.888 7.996 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -0.849 -6.591 5.737 1.00 0.00 H new HETATM 0 HBA KYN A 14 0.473 -0.603 5.809 1.00 0.00 H new HETATM 0 HB KYN A 14 2.137 -0.419 5.292 1.00 0.00 H new HETATM 0 HA KYN A 14 -0.267 -0.719 3.517 1.00 0.00 H new HETATM 0 H KYN A 14 1.064 1.852 3.135 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 2.652 -8.706 -1.995 1.00 0.00 C HETATM 186 O1 DKA A 1 1.951 -9.326 -2.797 1.00 0.00 O HETATM 187 C2 DKA A 1 4.128 -8.386 -2.380 1.00 0.00 C HETATM 188 C3 DKA A 1 5.138 -8.321 -1.214 1.00 0.00 C HETATM 189 C4 DKA A 1 6.533 -8.868 -1.576 1.00 0.00 C HETATM 190 C5 DKA A 1 6.880 -10.180 -0.850 1.00 0.00 C HETATM 191 C6 DKA A 1 8.251 -10.116 -0.149 1.00 0.00 C HETATM 192 C7 DKA A 1 9.369 -9.592 -1.070 1.00 0.00 C HETATM 193 C8 DKA A 1 10.588 -10.531 -1.120 1.00 0.00 C HETATM 194 C9 DKA A 1 10.430 -11.661 -2.157 1.00 0.00 C HETATM 195 C10 DKA A 1 11.702 -12.499 -2.325 1.00 0.00 C HETATM 0 H103 DKA A 1 12.519 -11.858 -2.655 1.00 0.00 H new HETATM 0 H102 DKA A 1 11.964 -12.958 -1.372 1.00 0.00 H new HETATM 0 H101 DKA A 1 11.529 -13.278 -3.068 1.00 0.00 H new HETATM 0 H92 DKA A 1 9.609 -12.312 -1.855 1.00 0.00 H new HETATM 0 H91 DKA A 1 10.156 -11.228 -3.119 1.00 0.00 H new HETATM 0 H82 DKA A 1 11.479 -9.950 -1.356 1.00 0.00 H new HETATM 0 H81 DKA A 1 10.745 -10.968 -0.134 1.00 0.00 H new HETATM 0 H72 DKA A 1 8.973 -9.463 -2.077 1.00 0.00 H new HETATM 0 H71 DKA A 1 9.687 -8.608 -0.724 1.00 0.00 H new HETATM 0 H62 DKA A 1 8.176 -9.471 0.727 1.00 0.00 H new HETATM 0 H61 DKA A 1 8.518 -11.110 0.209 1.00 0.00 H new HETATM 0 H52 DKA A 1 6.108 -10.400 -0.113 1.00 0.00 H new HETATM 0 H51 DKA A 1 6.879 -11.001 -1.567 1.00 0.00 H new HETATM 0 H42 DKA A 1 6.583 -9.032 -2.652 1.00 0.00 H new HETATM 0 H41 DKA A 1 7.284 -8.117 -1.333 1.00 0.00 H new HETATM 0 H32 DKA A 1 5.236 -7.286 -0.887 1.00 0.00 H new HETATM 0 H31 DKA A 1 4.743 -8.886 -0.370 1.00 0.00 H new HETATM 0 H22 DKA A 1 4.469 -9.142 -3.087 1.00 0.00 H new HETATM 0 H21 DKA A 1 4.146 -7.430 -2.903 1.00 0.00 H new