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 7 ORN H : 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 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 USER MOD Single : A 13 LME OE2 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 2.529 -8.456 -2.486 1.00 0.00 N ATOM 2 CA TRP A 2 1.177 -8.139 -1.952 1.00 0.00 C ATOM 3 C TRP A 2 1.090 -6.609 -1.651 1.00 0.00 C ATOM 4 O TRP A 2 0.724 -5.848 -2.550 1.00 0.00 O ATOM 5 CB TRP A 2 0.697 -9.123 -0.832 1.00 0.00 C ATOM 6 CG TRP A 2 -0.711 -9.727 -1.028 1.00 0.00 C ATOM 7 CD1 TRP A 2 -1.916 -9.103 -0.631 1.00 0.00 C ATOM 8 CD2 TRP A 2 -1.091 -10.878 -1.696 1.00 0.00 C ATOM 9 NE1 TRP A 2 -3.043 -9.844 -1.032 1.00 0.00 N ATOM 10 CE2 TRP A 2 -2.508 -10.936 -1.693 1.00 0.00 C ATOM 11 CE3 TRP A 2 -0.333 -11.869 -2.367 1.00 0.00 C ATOM 12 CZ2 TRP A 2 -3.177 -12.000 -2.348 1.00 0.00 C ATOM 13 CZ3 TRP A 2 -1.015 -12.899 -3.019 1.00 0.00 C ATOM 14 CH2 TRP A 2 -2.411 -12.981 -2.983 1.00 0.00 C ATOM 0 HA TRP A 2 0.420 -8.331 -2.712 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.415 -9.940 -0.759 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.716 -8.596 0.122 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.965 -8.172 -0.087 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.027 -9.627 -0.872 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.746 -11.829 -2.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.256 -12.051 -2.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.454 -13.646 -3.561 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.906 -13.817 -3.454 1.00 0.00 H new HETATM 25 N DSG A 3 1.427 -6.096 -0.450 1.00 0.00 N HETATM 26 CA DSG A 3 0.865 -4.854 0.145 1.00 0.00 C HETATM 27 C DSG A 3 1.230 -3.500 -0.538 1.00 0.00 C HETATM 28 O DSG A 3 2.273 -3.450 -1.211 1.00 0.00 O HETATM 29 CB DSG A 3 -0.668 -5.084 0.352 1.00 0.00 C HETATM 30 CG DSG A 3 -1.084 -5.733 1.691 1.00 0.00 C HETATM 31 OD1 DSG A 3 -1.678 -6.809 1.721 1.00 0.00 O HETATM 32 ND2 DSG A 3 -0.780 -5.107 2.819 1.00 0.00 N HETATM 0 HD22 DSG A 3 -1.044 -5.515 3.716 1.00 0.00 H new HETATM 0 HD21 DSG A 3 -0.282 -4.217 2.790 1.00 0.00 H new HETATM 0 HB3 DSG A 3 -1.174 -4.122 0.265 1.00 0.00 H new HETATM 0 HB2 DSG A 3 -1.034 -5.711 -0.461 1.00 0.00 H new HETATM 0 HA DSG A 3 1.364 -4.699 1.101 1.00 0.00 H new ATOM 39 N ASP A 4 0.472 -2.387 -0.455 1.00 0.00 N ATOM 40 CA ASP A 4 0.440 -1.292 -1.463 1.00 0.00 C ATOM 41 C ASP A 4 1.706 -0.399 -1.290 1.00 0.00 C ATOM 42 O ASP A 4 2.361 -0.089 -2.287 1.00 0.00 O ATOM 43 CB ASP A 4 -0.935 -0.563 -1.394 1.00 0.00 C ATOM 44 CG ASP A 4 -1.665 -0.356 -2.729 1.00 0.00 C ATOM 45 OD1 ASP A 4 -1.465 0.689 -3.389 1.00 0.00 O ATOM 46 OD2 ASP A 4 -2.460 -1.239 -3.113 1.00 0.00 O ATOM 0 H ASP A 4 -0.153 -2.215 0.333 1.00 0.00 H new ATOM 0 HA ASP A 4 0.500 -1.667 -2.485 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.589 -1.129 -0.731 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.782 0.413 -0.933 1.00 0.00 H new ATOM 51 N THR A 5 2.129 0.009 -0.072 1.00 0.00 N ATOM 52 CA THR A 5 3.495 0.507 0.242 1.00 0.00 C ATOM 53 C THR A 5 3.654 2.029 -0.067 1.00 0.00 C ATOM 54 O THR A 5 3.969 2.376 -1.206 1.00 0.00 O ATOM 55 CB THR A 5 4.087 -0.020 1.602 1.00 0.00 C ATOM 56 OG1 THR A 5 3.097 0.196 2.650 1.00 0.00 O ATOM 57 CG2 THR A 5 4.427 -1.524 1.632 1.00 0.00 C ATOM 0 H THR A 5 1.516 0.002 0.744 1.00 0.00 H new ATOM 0 HA THR A 5 4.178 0.034 -0.463 1.00 0.00 H new ATOM 0 HB THR A 5 5.018 0.529 1.742 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.828 -1.787 2.611 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.525 -2.105 1.441 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.169 -1.745 0.865 1.00 0.00 H new ATOM 64 N GLY A 6 3.388 2.977 0.855 1.00 0.00 N ATOM 65 CA GLY A 6 3.740 4.415 0.739 1.00 0.00 C ATOM 66 C GLY A 6 2.610 5.154 -0.040 1.00 0.00 C ATOM 67 O GLY A 6 1.446 4.773 0.114 1.00 0.00 O ATOM 0 H GLY A 6 2.908 2.761 1.729 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.863 4.853 1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.692 4.529 0.220 1.00 0.00 H new HETATM 71 N ORN A 7 2.859 6.265 -0.764 1.00 0.00 N HETATM 72 CA ORN A 7 2.155 6.758 -1.977 1.00 0.00 C HETATM 73 CB ORN A 7 3.188 6.769 -3.151 1.00 0.00 C HETATM 74 CG ORN A 7 2.796 7.649 -4.362 1.00 0.00 C HETATM 75 CD ORN A 7 3.076 6.967 -5.714 1.00 0.00 C HETATM 76 NE ORN A 7 4.480 6.532 -5.817 1.00 0.00 N HETATM 77 C ORN A 7 0.897 5.907 -2.325 1.00 0.00 C HETATM 78 O ORN A 7 1.042 4.711 -2.585 1.00 0.00 O HETATM 0 HG3 ORN A 7 1.736 7.895 -4.298 1.00 0.00 H new HETATM 0 HG2 ORN A 7 3.345 8.589 -4.314 1.00 0.00 H new HETATM 0 HE2 ORN A 7 4.808 6.064 -6.662 1.00 0.00 H new HETATM 0 HE1 ORN A 7 5.124 6.699 -5.044 1.00 0.00 H new HETATM 0 HD3 ORN A 7 2.417 6.107 -5.832 1.00 0.00 H new HETATM 0 HD2 ORN A 7 2.847 7.658 -6.526 1.00 0.00 H new HETATM 0 HB3 ORN A 7 4.148 7.114 -2.767 1.00 0.00 H new HETATM 0 HB2 ORN A 7 3.332 5.745 -3.497 1.00 0.00 H new HETATM 0 HA ORN A 7 1.777 7.764 -1.794 1.00 0.00 H new ATOM 90 N ASP A 8 -0.352 6.413 -2.249 1.00 0.00 N ATOM 91 CA ASP A 8 -1.521 5.969 -3.055 1.00 0.00 C ATOM 92 C ASP A 8 -2.306 4.889 -2.249 1.00 0.00 C ATOM 93 O ASP A 8 -1.739 4.313 -1.320 1.00 0.00 O ATOM 94 CB ASP A 8 -0.968 5.415 -4.401 1.00 0.00 C ATOM 95 CG ASP A 8 -1.931 4.517 -5.186 1.00 0.00 C ATOM 96 OD1 ASP A 8 -2.050 3.316 -4.860 1.00 0.00 O ATOM 97 OD2 ASP A 8 -2.571 5.012 -6.139 1.00 0.00 O ATOM 0 H ASP A 8 -0.588 7.168 -1.605 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.214 6.784 -3.266 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.686 6.257 -5.033 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.058 4.852 -4.196 1.00 0.00 H new HETATM 102 N DAL A 9 -3.552 4.504 -2.596 1.00 0.00 N HETATM 103 CA DAL A 9 -4.541 3.857 -1.695 1.00 0.00 C HETATM 104 CB DAL A 9 -4.330 2.392 -1.250 1.00 0.00 C HETATM 105 C DAL A 9 -6.011 4.261 -2.032 1.00 0.00 C HETATM 106 O DAL A 9 -6.250 4.787 -3.121 1.00 0.00 O HETATM 0 HB3 DAL A 9 -4.307 1.745 -2.127 1.00 0.00 H new HETATM 0 HB2 DAL A 9 -3.386 2.308 -0.712 1.00 0.00 H new HETATM 0 HB1 DAL A 9 -5.148 2.089 -0.597 1.00 0.00 H new HETATM 0 HA DAL A 9 -4.291 4.312 -0.737 1.00 0.00 H new ATOM 112 N ASP A 10 -7.025 4.002 -1.184 1.00 0.00 N ATOM 113 CA ASP A 10 -8.290 4.777 -1.049 1.00 0.00 C ATOM 114 C ASP A 10 -8.367 5.416 0.376 1.00 0.00 C ATOM 115 O ASP A 10 -9.342 6.106 0.673 1.00 0.00 O ATOM 116 CB ASP A 10 -9.497 3.878 -1.452 1.00 0.00 C ATOM 117 CG ASP A 10 -10.394 4.396 -2.583 1.00 0.00 C ATOM 118 OD1 ASP A 10 -11.262 5.264 -2.341 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.221 3.938 -3.734 1.00 0.00 O ATOM 0 H ASP A 10 -6.990 3.211 -0.541 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.321 5.621 -1.738 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.111 2.901 -1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.117 3.725 -0.569 1.00 0.00 H new ATOM 124 N GLY A 11 -7.397 5.195 1.292 1.00 0.00 N ATOM 125 CA GLY A 11 -7.059 6.065 2.448 1.00 0.00 C ATOM 126 C GLY A 11 -5.833 6.964 2.095 1.00 0.00 C ATOM 127 O GLY A 11 -6.030 8.019 1.484 1.00 0.00 O ATOM 0 H GLY A 11 -6.800 4.369 1.246 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.915 6.688 2.708 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.833 5.453 3.321 1.00 0.00 H new HETATM 131 N DSN A 12 -4.564 6.571 2.322 1.00 0.00 N HETATM 132 CA DSN A 12 -4.123 5.576 3.336 1.00 0.00 C HETATM 133 C DSN A 12 -2.887 4.762 2.850 1.00 0.00 C HETATM 134 O DSN A 12 -2.244 5.201 1.880 1.00 0.00 O HETATM 135 CB DSN A 12 -4.385 6.077 4.789 1.00 0.00 C HETATM 136 OG DSN A 12 -3.535 7.175 5.099 1.00 0.00 O HETATM 0 HG DSN A 12 -3.713 7.478 6.014 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -5.428 6.376 4.894 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -4.213 5.266 5.496 1.00 0.00 H new HETATM 0 HA DSN A 12 -4.746 4.690 3.453 1.00 0.00 H new HETATM 0 H DSN A 12 -4.065 6.652 1.436 1.00 0.00 H new HETATM 142 N LME A 13 -2.416 3.656 3.466 1.00 0.00 N HETATM 143 CA LME A 13 -0.985 3.240 3.465 1.00 0.00 C HETATM 144 CB LME A 13 0.024 4.278 4.110 1.00 0.00 C HETATM 145 C1 LME A 13 1.119 4.748 3.109 1.00 0.00 C HETATM 146 CG LME A 13 -0.689 5.548 4.685 1.00 0.00 C HETATM 147 CD LME A 13 -0.054 6.208 5.917 1.00 0.00 C HETATM 148 OE1 LME A 13 -0.799 6.771 6.753 1.00 0.00 O HETATM 149 OE2 LME A 13 1.187 6.175 6.055 1.00 0.00 O HETATM 150 C LME A 13 -0.751 1.709 3.656 1.00 0.00 C HETATM 151 O LME A 13 -1.684 0.994 4.022 1.00 0.00 O HETATM 0 HG3 LME A 13 -0.743 6.294 3.892 1.00 0.00 H new HETATM 0 HG2 LME A 13 -1.714 5.276 4.937 1.00 0.00 H new HETATM 0 HE2 LME A 13 1.437 6.641 6.880 1.00 0.00 H new HETATM 0 HB LME A 13 0.489 3.729 4.929 1.00 0.00 H new HETATM 0 HA LME A 13 -0.647 3.331 2.433 1.00 0.00 H new HETATM 0 H13 LME A 13 1.696 3.887 2.770 1.00 0.00 H new HETATM 0 H12 LME A 13 0.647 5.229 2.252 1.00 0.00 H new HETATM 0 H11 LME A 13 1.783 5.458 3.603 1.00 0.00 H new HETATM 160 C KYN A 14 1.990 -0.625 2.810 1.00 0.00 C HETATM 161 N KYN A 14 0.424 1.137 3.315 1.00 0.00 N HETATM 162 C1 KYN A 14 1.699 -0.915 6.306 1.00 0.00 C HETATM 163 N1 KYN A 14 3.237 -2.832 8.098 1.00 0.00 N HETATM 164 O2 KYN A 14 1.446 -2.018 5.817 1.00 0.00 O HETATM 165 CA KYN A 14 1.048 -0.076 3.911 1.00 0.00 C HETATM 166 CB KYN A 14 1.708 0.254 5.279 1.00 0.00 C HETATM 167 CG KYN A 14 2.682 -1.729 8.604 1.00 0.00 C HETATM 168 CZ KYN A 14 1.649 0.561 9.828 1.00 0.00 C HETATM 169 CD1 KYN A 14 2.828 -1.528 9.982 1.00 0.00 C HETATM 170 CD2 KYN A 14 1.976 -0.776 7.810 1.00 0.00 C HETATM 171 CE1 KYN A 14 2.329 -0.381 10.580 1.00 0.00 C HETATM 172 CE2 KYN A 14 1.499 0.380 8.460 1.00 0.00 C HETATM 173 O KYN A 14 1.758 -1.638 2.147 1.00 0.00 O HETATM 0 HN1A KYN A 14 3.162 -3.029 7.100 1.00 0.00 H new HETATM 0 HZ KYN A 14 1.231 1.445 10.310 1.00 0.00 H new HETATM 0 HN1 KYN A 14 3.736 -3.478 8.709 1.00 0.00 H new HETATM 0 HE2 KYN A 14 1.000 1.151 7.874 1.00 0.00 H new HETATM 0 HE1 KYN A 14 2.473 -0.220 11.648 1.00 0.00 H new HETATM 0 HD1 KYN A 14 3.337 -2.278 10.588 1.00 0.00 H new HETATM 0 HBA KYN A 14 1.194 1.109 5.718 1.00 0.00 H new HETATM 0 HB KYN A 14 2.740 0.558 5.105 1.00 0.00 H new HETATM 0 HA KYN A 14 0.336 -0.857 4.179 1.00 0.00 H new HETATM 0 H KYN A 14 0.667 1.422 2.366 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 2.992 -8.100 -3.703 1.00 0.00 C HETATM 186 O1 DKA A 1 2.183 -7.828 -4.592 1.00 0.00 O HETATM 187 C2 DKA A 1 4.512 -7.885 -3.977 1.00 0.00 C HETATM 188 C3 DKA A 1 4.989 -8.155 -5.420 1.00 0.00 C HETATM 189 C4 DKA A 1 4.094 -9.148 -6.188 1.00 0.00 C HETATM 190 C5 DKA A 1 4.869 -10.013 -7.197 1.00 0.00 C HETATM 191 C6 DKA A 1 4.041 -11.210 -7.700 1.00 0.00 C HETATM 192 C7 DKA A 1 3.213 -10.877 -8.958 1.00 0.00 C HETATM 193 C8 DKA A 1 3.911 -11.315 -10.260 1.00 0.00 C HETATM 194 C9 DKA A 1 3.351 -10.601 -11.504 1.00 0.00 C HETATM 195 C10 DKA A 1 4.420 -10.338 -12.572 1.00 0.00 C HETATM 0 H103 DKA A 1 5.205 -9.709 -12.153 1.00 0.00 H new HETATM 0 H102 DKA A 1 4.849 -11.285 -12.898 1.00 0.00 H new HETATM 0 H101 DKA A 1 3.966 -9.833 -13.425 1.00 0.00 H new HETATM 0 H92 DKA A 1 2.554 -11.206 -11.936 1.00 0.00 H new HETATM 0 H91 DKA A 1 2.904 -9.653 -11.203 1.00 0.00 H new HETATM 0 H82 DKA A 1 4.979 -11.113 -10.180 1.00 0.00 H new HETATM 0 H81 DKA A 1 3.799 -12.392 -10.383 1.00 0.00 H new HETATM 0 H72 DKA A 1 2.241 -11.366 -8.889 1.00 0.00 H new HETATM 0 H71 DKA A 1 3.028 -9.803 -8.993 1.00 0.00 H new HETATM 0 H62 DKA A 1 4.710 -12.042 -7.921 1.00 0.00 H new HETATM 0 H61 DKA A 1 3.371 -11.542 -6.907 1.00 0.00 H new HETATM 0 H52 DKA A 1 5.166 -9.398 -8.046 1.00 0.00 H new HETATM 0 H51 DKA A 1 5.785 -10.378 -6.731 1.00 0.00 H new HETATM 0 H42 DKA A 1 3.590 -9.799 -5.474 1.00 0.00 H new HETATM 0 H41 DKA A 1 3.318 -8.593 -6.716 1.00 0.00 H new HETATM 0 H32 DKA A 1 5.023 -7.212 -5.965 1.00 0.00 H new HETATM 0 H31 DKA A 1 6.007 -8.543 -5.391 1.00 0.00 H new HETATM 0 H22 DKA A 1 4.764 -6.856 -3.720 1.00 0.00 H new HETATM 0 H21 DKA A 1 5.076 -8.530 -3.303 1.00 0.00 H new