USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, 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 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 H : A 13 LME N : A 12 DSN C :(H bumps) USER MOD NoAdj-H: A 14 KYN H : 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 166:sc= -0.273 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 6.469 -7.036 1.498 1.00 0.00 N ATOM 2 CA TRP A 2 5.264 -7.869 1.239 1.00 0.00 C ATOM 3 C TRP A 2 4.210 -7.039 0.448 1.00 0.00 C ATOM 4 O TRP A 2 3.956 -5.897 0.888 1.00 0.00 O ATOM 5 CB TRP A 2 4.788 -8.625 2.534 1.00 0.00 C ATOM 6 CG TRP A 2 5.680 -8.408 3.795 1.00 0.00 C ATOM 7 CD1 TRP A 2 5.619 -7.246 4.595 1.00 0.00 C ATOM 8 CD2 TRP A 2 6.717 -9.163 4.301 1.00 0.00 C ATOM 9 NE1 TRP A 2 6.598 -7.263 5.605 1.00 0.00 N ATOM 10 CE2 TRP A 2 7.269 -8.459 5.404 1.00 0.00 C ATOM 11 CE3 TRP A 2 7.292 -10.382 3.861 1.00 0.00 C ATOM 12 CZ2 TRP A 2 8.380 -8.995 6.100 1.00 0.00 C ATOM 13 CZ3 TRP A 2 8.355 -10.914 4.598 1.00 0.00 C ATOM 14 CH2 TRP A 2 8.899 -10.225 5.690 1.00 0.00 C ATOM 0 HA TRP A 2 5.494 -8.701 0.574 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.772 -8.307 2.768 1.00 0.00 H new ATOM 0 HB3 TRP A 2 4.746 -9.692 2.318 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.910 -6.445 4.450 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.774 -6.558 6.321 1.00 0.00 H new ATOM 0 HE3 TRP A 2 6.920 -10.886 2.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 8.817 -8.463 6.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.764 -11.874 4.320 1.00 0.00 H new ATOM 0 HH2 TRP A 2 9.735 -10.653 6.224 1.00 0.00 H new HETATM 25 N DSG A 3 3.622 -7.391 -0.718 1.00 0.00 N HETATM 26 CA DSG A 3 2.406 -6.763 -1.298 1.00 0.00 C HETATM 27 C DSG A 3 2.396 -5.211 -1.480 1.00 0.00 C HETATM 28 O DSG A 3 3.458 -4.591 -1.409 1.00 0.00 O HETATM 29 CB DSG A 3 2.036 -7.552 -2.594 1.00 0.00 C HETATM 30 CG DSG A 3 3.215 -8.065 -3.450 1.00 0.00 C HETATM 31 OD1 DSG A 3 3.213 -9.201 -3.924 1.00 0.00 O HETATM 32 ND2 DSG A 3 4.242 -7.257 -3.663 1.00 0.00 N HETATM 0 HD22 DSG A 3 5.032 -7.574 -4.225 1.00 0.00 H new HETATM 0 HD21 DSG A 3 4.243 -6.318 -3.265 1.00 0.00 H new HETATM 0 HB3 DSG A 3 1.424 -8.408 -2.309 1.00 0.00 H new HETATM 0 HB2 DSG A 3 1.415 -6.910 -3.219 1.00 0.00 H new HETATM 0 HA DSG A 3 1.625 -6.852 -0.543 1.00 0.00 H new ATOM 39 N ASP A 4 1.271 -4.557 -1.837 1.00 0.00 N ATOM 40 CA ASP A 4 1.102 -3.088 -1.975 1.00 0.00 C ATOM 41 C ASP A 4 0.855 -2.449 -0.573 1.00 0.00 C ATOM 42 O ASP A 4 0.714 -3.192 0.400 1.00 0.00 O ATOM 43 CB ASP A 4 -0.030 -2.838 -3.031 1.00 0.00 C ATOM 44 CG ASP A 4 -0.760 -4.065 -3.639 1.00 0.00 C ATOM 45 OD1 ASP A 4 -0.285 -4.611 -4.658 1.00 0.00 O ATOM 46 OD2 ASP A 4 -1.796 -4.469 -3.069 1.00 0.00 O ATOM 0 H ASP A 4 0.410 -5.061 -2.048 1.00 0.00 H new ATOM 0 HA ASP A 4 2.000 -2.596 -2.348 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.783 -2.202 -2.566 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.404 -2.269 -3.854 1.00 0.00 H new ATOM 51 N THR A 5 0.670 -1.123 -0.417 1.00 0.00 N ATOM 52 CA THR A 5 -0.118 -0.471 0.666 1.00 0.00 C ATOM 53 C THR A 5 0.739 -0.174 1.933 1.00 0.00 C ATOM 54 O THR A 5 0.331 -0.529 3.041 1.00 0.00 O ATOM 55 CB THR A 5 -1.082 0.665 0.157 1.00 0.00 C ATOM 56 OG1 THR A 5 -2.248 0.721 1.036 1.00 0.00 O ATOM 57 CG2 THR A 5 -0.497 2.090 0.168 1.00 0.00 C ATOM 0 H THR A 5 1.077 -0.446 -1.062 1.00 0.00 H new ATOM 0 HA THR A 5 -0.838 -1.203 1.032 1.00 0.00 H new ATOM 0 HB THR A 5 -1.297 0.397 -0.877 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.244 2.793 -0.201 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.217 2.360 1.186 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.384 2.127 -0.473 1.00 0.00 H new ATOM 64 N GLY A 6 1.864 0.570 1.855 1.00 0.00 N ATOM 65 CA GLY A 6 3.000 0.537 2.815 1.00 0.00 C ATOM 66 C GLY A 6 3.520 1.990 3.042 1.00 0.00 C ATOM 67 O GLY A 6 2.940 2.704 3.862 1.00 0.00 O ATOM 0 H GLY A 6 2.016 1.235 1.097 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.680 0.100 3.761 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.801 -0.093 2.428 1.00 0.00 H new HETATM 71 N ORN A 7 4.618 2.466 2.420 1.00 0.00 N HETATM 72 CA ORN A 7 5.348 3.709 2.785 1.00 0.00 C HETATM 73 CB ORN A 7 6.757 3.631 2.122 1.00 0.00 C HETATM 74 CG ORN A 7 7.310 2.222 1.789 1.00 0.00 C HETATM 75 CD ORN A 7 7.051 1.810 0.330 1.00 0.00 C HETATM 76 NE ORN A 7 7.929 2.543 -0.599 1.00 0.00 N HETATM 77 C ORN A 7 4.573 4.988 2.348 1.00 0.00 C HETATM 78 O ORN A 7 3.916 4.958 1.305 1.00 0.00 O HETATM 0 HG3 ORN A 7 8.383 2.203 1.982 1.00 0.00 H new HETATM 0 HG2 ORN A 7 6.853 1.490 2.455 1.00 0.00 H new HETATM 0 HE2 ORN A 7 7.867 2.371 -1.602 1.00 0.00 H new HETATM 0 HE1 ORN A 7 8.599 3.223 -0.239 1.00 0.00 H new HETATM 0 HD3 ORN A 7 7.214 0.738 0.218 1.00 0.00 H new HETATM 0 HD2 ORN A 7 6.009 2.002 0.076 1.00 0.00 H new HETATM 0 HB3 ORN A 7 6.727 4.208 1.198 1.00 0.00 H new HETATM 0 HB2 ORN A 7 7.469 4.125 2.784 1.00 0.00 H new HETATM 0 HA ORN A 7 5.444 3.783 3.868 1.00 0.00 H new HETATM 0 H ORN A 7 5.069 1.763 1.834 1.00 0.00 H new ATOM 90 N ASP A 8 4.573 6.118 3.086 1.00 0.00 N ATOM 91 CA ASP A 8 3.520 7.170 3.047 1.00 0.00 C ATOM 92 C ASP A 8 3.897 8.232 1.970 1.00 0.00 C ATOM 93 O ASP A 8 5.062 8.270 1.560 1.00 0.00 O ATOM 94 CB ASP A 8 3.322 7.737 4.484 1.00 0.00 C ATOM 95 CG ASP A 8 1.957 8.377 4.767 1.00 0.00 C ATOM 96 OD1 ASP A 8 0.977 8.087 4.044 1.00 0.00 O ATOM 97 OD2 ASP A 8 1.861 9.183 5.719 1.00 0.00 O ATOM 0 H ASP A 8 5.322 6.335 3.744 1.00 0.00 H new ATOM 0 HA ASP A 8 2.552 6.771 2.743 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.478 6.928 5.198 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.097 8.481 4.671 1.00 0.00 H new HETATM 102 N DAL A 9 2.996 9.097 1.459 1.00 0.00 N HETATM 103 CA DAL A 9 3.309 10.408 0.830 1.00 0.00 C HETATM 104 CB DAL A 9 4.364 11.339 1.469 1.00 0.00 C HETATM 105 C DAL A 9 2.041 11.114 0.261 1.00 0.00 C HETATM 106 O DAL A 9 1.453 11.942 0.965 1.00 0.00 O HETATM 0 HB3 DAL A 9 4.054 11.600 2.481 1.00 0.00 H new HETATM 0 HB2 DAL A 9 5.326 10.828 1.505 1.00 0.00 H new HETATM 0 HB1 DAL A 9 4.457 12.247 0.873 1.00 0.00 H new HETATM 0 HA DAL A 9 3.921 10.096 -0.016 1.00 0.00 H new HETATM 0 H2 DAL A 9 2.300 8.482 1.037 1.00 0.00 H new ATOM 112 N ASP A 10 1.635 10.943 -1.016 1.00 0.00 N ATOM 113 CA ASP A 10 0.394 11.498 -1.617 1.00 0.00 C ATOM 114 C ASP A 10 -0.812 10.564 -1.286 1.00 0.00 C ATOM 115 O ASP A 10 -1.917 11.080 -1.086 1.00 0.00 O ATOM 116 CB ASP A 10 0.641 11.738 -3.139 1.00 0.00 C ATOM 117 CG ASP A 10 1.650 12.844 -3.480 1.00 0.00 C ATOM 118 OD1 ASP A 10 2.602 13.045 -2.694 1.00 0.00 O ATOM 119 OD2 ASP A 10 1.499 13.520 -4.522 1.00 0.00 O ATOM 0 H ASP A 10 2.179 10.396 -1.683 1.00 0.00 H new ATOM 0 HA ASP A 10 0.133 12.467 -1.192 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.987 10.805 -3.584 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.311 11.982 -3.610 1.00 0.00 H new ATOM 124 N GLY A 11 -0.689 9.227 -1.155 1.00 0.00 N ATOM 125 CA GLY A 11 -1.580 8.355 -0.345 1.00 0.00 C ATOM 126 C GLY A 11 -2.566 7.607 -1.293 1.00 0.00 C ATOM 127 O GLY A 11 -2.109 6.818 -2.124 1.00 0.00 O ATOM 0 H GLY A 11 0.053 8.704 -1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.988 7.637 0.223 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.135 8.953 0.378 1.00 0.00 H new HETATM 131 N DSN A 12 -3.899 7.805 -1.244 1.00 0.00 N HETATM 132 CA DSN A 12 -4.942 6.829 -1.669 1.00 0.00 C HETATM 133 C DSN A 12 -5.048 5.629 -0.678 1.00 0.00 C HETATM 134 O DSN A 12 -4.645 5.788 0.480 1.00 0.00 O HETATM 135 CB DSN A 12 -6.120 7.526 -2.404 1.00 0.00 C HETATM 136 OG DSN A 12 -6.244 8.880 -1.989 1.00 0.00 O HETATM 0 HG DSN A 12 -6.990 9.301 -2.465 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -5.958 7.485 -3.481 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -7.048 6.992 -2.201 1.00 0.00 H new HETATM 0 HA DSN A 12 -4.701 6.193 -2.521 1.00 0.00 H new HETATM 142 N LME A 13 -5.652 4.469 -1.000 1.00 0.00 N HETATM 143 CA LME A 13 -6.118 3.405 -0.080 1.00 0.00 C HETATM 144 CB LME A 13 -7.521 2.778 -0.465 1.00 0.00 C HETATM 145 C1 LME A 13 -8.355 2.366 0.781 1.00 0.00 C HETATM 146 CG LME A 13 -8.412 3.717 -1.349 1.00 0.00 C HETATM 147 CD LME A 13 -7.997 4.002 -2.804 1.00 0.00 C HETATM 148 OE1 LME A 13 -7.533 3.066 -3.492 1.00 0.00 O HETATM 149 OE2 LME A 13 -8.156 5.154 -3.265 1.00 0.00 O HETATM 150 C LME A 13 -4.999 2.470 0.510 1.00 0.00 C HETATM 151 O LME A 13 -3.823 2.784 0.328 1.00 0.00 O HETATM 0 HG3 LME A 13 -9.415 3.290 -1.372 1.00 0.00 H new HETATM 0 HG2 LME A 13 -8.486 4.676 -0.836 1.00 0.00 H new HETATM 0 HE2 LME A 13 -7.656 5.243 -4.103 1.00 0.00 H new HETATM 0 HB LME A 13 -7.256 1.895 -1.046 1.00 0.00 H new HETATM 0 HA LME A 13 -6.383 3.919 0.844 1.00 0.00 H new HETATM 0 H2 LME A 13 -6.225 4.738 -1.800 1.00 0.00 H new HETATM 0 H13 LME A 13 -7.804 1.623 1.358 1.00 0.00 H new HETATM 0 H12 LME A 13 -8.540 3.243 1.401 1.00 0.00 H new HETATM 0 H11 LME A 13 -9.306 1.943 0.458 1.00 0.00 H new HETATM 160 C KYN A 14 -3.433 0.089 0.678 1.00 0.00 C HETATM 161 N KYN A 14 -5.352 1.441 1.306 1.00 0.00 N HETATM 162 C1 KYN A 14 -3.058 -0.541 3.792 1.00 0.00 C HETATM 163 N1 KYN A 14 -2.091 -3.120 5.136 1.00 0.00 N HETATM 164 O2 KYN A 14 -2.391 -1.139 2.948 1.00 0.00 O HETATM 165 CA KYN A 14 -4.531 0.280 1.752 1.00 0.00 C HETATM 166 CB KYN A 14 -4.056 0.504 3.218 1.00 0.00 C HETATM 167 CG KYN A 14 -2.414 -2.051 5.865 1.00 0.00 C HETATM 168 CZ KYN A 14 -3.070 0.074 7.560 1.00 0.00 C HETATM 169 CD1 KYN A 14 -2.285 -2.176 7.252 1.00 0.00 C HETATM 170 CD2 KYN A 14 -2.877 -0.828 5.295 1.00 0.00 C HETATM 171 CE1 KYN A 14 -2.611 -1.120 8.089 1.00 0.00 C HETATM 172 CE2 KYN A 14 -3.202 0.219 6.186 1.00 0.00 C HETATM 173 O KYN A 14 -3.614 -0.528 -0.378 1.00 0.00 O HETATM 0 HN1A KYN A 14 -2.166 -3.086 4.119 1.00 0.00 H new HETATM 0 HZ KYN A 14 -3.328 0.900 8.222 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -1.769 -3.972 5.595 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -3.566 1.165 5.784 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -2.505 -1.230 9.168 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -1.925 -3.112 7.679 1.00 0.00 H new HETATM 0 HBA KYN A 14 -4.935 0.525 3.862 1.00 0.00 H new HETATM 0 HB KYN A 14 -3.592 1.488 3.279 1.00 0.00 H new HETATM 0 HA KYN A 14 -5.077 -0.661 1.813 1.00 0.00 H new HETATM 0 H2 KYN A 14 -6.144 1.752 1.869 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 6.925 -5.994 0.778 1.00 0.00 C HETATM 186 O1 DKA A 1 6.687 -5.955 -0.433 1.00 0.00 O HETATM 187 C2 DKA A 1 7.841 -4.893 1.394 1.00 0.00 C HETATM 188 C3 DKA A 1 8.089 -3.644 0.523 1.00 0.00 C HETATM 189 C4 DKA A 1 9.285 -3.792 -0.441 1.00 0.00 C HETATM 190 C5 DKA A 1 9.066 -3.096 -1.795 1.00 0.00 C HETATM 191 C6 DKA A 1 10.037 -3.605 -2.877 1.00 0.00 C HETATM 192 C7 DKA A 1 9.404 -3.634 -4.282 1.00 0.00 C HETATM 193 C8 DKA A 1 9.672 -4.958 -5.026 1.00 0.00 C HETATM 194 C9 DKA A 1 9.290 -4.891 -6.518 1.00 0.00 C HETATM 195 C10 DKA A 1 8.040 -4.041 -6.774 1.00 0.00 C HETATM 0 H103 DKA A 1 7.194 -4.465 -6.233 1.00 0.00 H new HETATM 0 H102 DKA A 1 8.216 -3.022 -6.430 1.00 0.00 H new HETATM 0 H101 DKA A 1 7.820 -4.030 -7.841 1.00 0.00 H new HETATM 0 H92 DKA A 1 10.126 -4.480 -7.084 1.00 0.00 H new HETATM 0 H91 DKA A 1 9.119 -5.901 -6.890 1.00 0.00 H new HETATM 0 H82 DKA A 1 10.728 -5.213 -4.937 1.00 0.00 H new HETATM 0 H81 DKA A 1 9.109 -5.759 -4.547 1.00 0.00 H new HETATM 0 H72 DKA A 1 8.328 -3.482 -4.195 1.00 0.00 H new HETATM 0 H71 DKA A 1 9.797 -2.805 -4.871 1.00 0.00 H new HETATM 0 H62 DKA A 1 10.921 -2.967 -2.895 1.00 0.00 H new HETATM 0 H61 DKA A 1 10.373 -4.608 -2.614 1.00 0.00 H new HETATM 0 H52 DKA A 1 8.040 -3.261 -2.124 1.00 0.00 H new HETATM 0 H51 DKA A 1 9.193 -2.020 -1.673 1.00 0.00 H new HETATM 0 H42 DKA A 1 10.177 -3.380 0.031 1.00 0.00 H new HETATM 0 H41 DKA A 1 9.476 -4.851 -0.612 1.00 0.00 H new HETATM 0 H32 DKA A 1 7.190 -3.431 -0.056 1.00 0.00 H new HETATM 0 H31 DKA A 1 8.261 -2.786 1.173 1.00 0.00 H new HETATM 0 H22 DKA A 1 7.401 -4.570 2.337 1.00 0.00 H new HETATM 0 H21 DKA A 1 8.806 -5.343 1.630 1.00 0.00 H new