USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, 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 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 NoAdj-H: A 14 KYN H : A 14 KYN N : A 13 LME C :(H bumps) USER MOD Set 1.1: A 12 DSN OG : rot 180:sc= 0.374 USER MOD Set 1.2: A 13 LME OE2 : rot -150:sc= 0.416 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 1.890 -9.439 0.544 1.00 0.00 N ATOM 2 CA TRP A 2 3.097 -8.643 0.893 1.00 0.00 C ATOM 3 C TRP A 2 2.755 -7.124 0.926 1.00 0.00 C ATOM 4 O TRP A 2 1.854 -6.705 0.187 1.00 0.00 O ATOM 5 CB TRP A 2 4.352 -9.092 0.061 1.00 0.00 C ATOM 6 CG TRP A 2 4.118 -10.299 -0.901 1.00 0.00 C ATOM 7 CD1 TRP A 2 3.487 -10.174 -2.157 1.00 0.00 C ATOM 8 CD2 TRP A 2 4.330 -11.650 -0.717 1.00 0.00 C ATOM 9 NE1 TRP A 2 3.313 -11.424 -2.776 1.00 0.00 N ATOM 10 CE2 TRP A 2 3.839 -12.327 -1.865 1.00 0.00 C ATOM 11 CE3 TRP A 2 4.854 -12.377 0.381 1.00 0.00 C ATOM 12 CZ2 TRP A 2 3.943 -13.736 -1.953 1.00 0.00 C ATOM 13 CZ3 TRP A 2 4.965 -13.766 0.261 1.00 0.00 C ATOM 14 CH2 TRP A 2 4.538 -14.431 -0.897 1.00 0.00 C ATOM 0 HA TRP A 2 3.416 -8.855 1.913 1.00 0.00 H new ATOM 0 HB2 TRP A 2 4.701 -8.243 -0.527 1.00 0.00 H new ATOM 0 HB3 TRP A 2 5.153 -9.351 0.754 1.00 0.00 H new ATOM 0 HD1 TRP A 2 3.176 -9.234 -2.589 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.896 -11.621 -3.686 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.159 -11.872 1.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 3.570 -14.263 -2.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 5.387 -14.337 1.075 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.671 -15.500 -0.974 1.00 0.00 H new HETATM 25 N DSG A 3 3.476 -6.226 1.630 1.00 0.00 N HETATM 26 CA DSG A 3 3.656 -4.786 1.309 1.00 0.00 C HETATM 27 C DSG A 3 2.548 -3.787 1.772 1.00 0.00 C HETATM 28 O DSG A 3 1.536 -4.228 2.318 1.00 0.00 O HETATM 29 CB DSG A 3 5.098 -4.379 1.752 1.00 0.00 C HETATM 30 CG DSG A 3 5.544 -4.853 3.152 1.00 0.00 C HETATM 31 OD1 DSG A 3 6.684 -5.276 3.350 1.00 0.00 O HETATM 32 ND2 DSG A 3 4.672 -4.794 4.147 1.00 0.00 N HETATM 0 HD22 DSG A 3 4.943 -5.101 5.081 1.00 0.00 H new HETATM 0 HD21 DSG A 3 3.730 -4.441 3.979 1.00 0.00 H new HETATM 0 HB3 DSG A 3 5.804 -4.768 1.018 1.00 0.00 H new HETATM 0 HB2 DSG A 3 5.172 -3.292 1.719 1.00 0.00 H new HETATM 0 HA DSG A 3 3.531 -4.693 0.230 1.00 0.00 H new ATOM 39 N ASP A 4 2.635 -2.466 1.506 1.00 0.00 N ATOM 40 CA ASP A 4 1.818 -1.390 2.132 1.00 0.00 C ATOM 41 C ASP A 4 0.575 -1.099 1.240 1.00 0.00 C ATOM 42 O ASP A 4 -0.541 -1.062 1.765 1.00 0.00 O ATOM 43 CB ASP A 4 2.728 -0.154 2.404 1.00 0.00 C ATOM 44 CG ASP A 4 2.650 0.434 3.819 1.00 0.00 C ATOM 45 OD1 ASP A 4 2.243 -0.278 4.763 1.00 0.00 O ATOM 46 OD2 ASP A 4 2.992 1.624 3.989 1.00 0.00 O ATOM 0 H ASP A 4 3.300 -2.100 0.824 1.00 0.00 H new ATOM 0 HA ASP A 4 1.422 -1.694 3.101 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.762 -0.437 2.205 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.469 0.628 1.691 1.00 0.00 H new ATOM 51 N THR A 5 0.687 -0.833 -0.078 1.00 0.00 N ATOM 52 CA THR A 5 -0.274 -0.035 -0.891 1.00 0.00 C ATOM 53 C THR A 5 0.208 1.428 -1.116 1.00 0.00 C ATOM 54 O THR A 5 -0.553 2.366 -0.866 1.00 0.00 O ATOM 55 CB THR A 5 -0.855 -0.807 -2.133 1.00 0.00 C ATOM 56 OG1 THR A 5 -2.195 -0.296 -2.413 1.00 0.00 O ATOM 57 CG2 THR A 5 -0.071 -0.636 -3.448 1.00 0.00 C ATOM 0 H THR A 5 1.473 -1.176 -0.631 1.00 0.00 H new ATOM 0 HA THR A 5 -1.175 0.098 -0.293 1.00 0.00 H new ATOM 0 HB THR A 5 -0.812 -1.859 -1.850 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.556 -1.209 -4.238 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.050 0.418 -3.725 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.949 -0.996 -3.313 1.00 0.00 H new ATOM 64 N GLY A 6 1.400 1.690 -1.696 1.00 0.00 N ATOM 65 CA GLY A 6 2.074 3.015 -1.734 1.00 0.00 C ATOM 66 C GLY A 6 3.000 3.156 -0.489 1.00 0.00 C ATOM 67 O GLY A 6 2.511 3.019 0.635 1.00 0.00 O ATOM 0 H GLY A 6 1.940 0.964 -2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.658 3.113 -2.649 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.332 3.813 -1.742 1.00 0.00 H new HETATM 71 N ORN A 7 4.326 3.379 -0.603 1.00 0.00 N HETATM 72 CA ORN A 7 5.185 4.034 0.420 1.00 0.00 C HETATM 73 CB ORN A 7 6.618 4.147 -0.179 1.00 0.00 C HETATM 74 CG ORN A 7 6.720 4.234 -1.725 1.00 0.00 C HETATM 75 CD ORN A 7 5.634 5.127 -2.350 1.00 0.00 C HETATM 76 NE ORN A 7 6.180 5.952 -3.442 1.00 0.00 N HETATM 77 C ORN A 7 4.627 5.426 0.846 1.00 0.00 C HETATM 78 O ORN A 7 4.123 6.152 -0.014 1.00 0.00 O HETATM 0 HG3 ORN A 7 7.702 4.621 -1.998 1.00 0.00 H new HETATM 0 HG2 ORN A 7 6.644 3.231 -2.146 1.00 0.00 H new HETATM 0 HE2 ORN A 7 5.571 6.595 -3.949 1.00 0.00 H new HETATM 0 HE1 ORN A 7 7.167 5.881 -3.691 1.00 0.00 H new HETATM 0 HD3 ORN A 7 4.824 4.505 -2.732 1.00 0.00 H new HETATM 0 HD2 ORN A 7 5.206 5.773 -1.583 1.00 0.00 H new HETATM 0 HB3 ORN A 7 7.095 5.031 0.244 1.00 0.00 H new HETATM 0 HB2 ORN A 7 7.195 3.284 0.152 1.00 0.00 H new HETATM 0 HA ORN A 7 5.202 3.435 1.331 1.00 0.00 H new HETATM 0 H ORN A 7 4.724 3.100 -1.500 1.00 0.00 H new ATOM 90 N ASP A 8 4.767 5.902 2.101 1.00 0.00 N ATOM 91 CA ASP A 8 3.876 6.902 2.749 1.00 0.00 C ATOM 92 C ASP A 8 4.010 8.266 2.005 1.00 0.00 C ATOM 93 O ASP A 8 5.038 8.495 1.367 1.00 0.00 O ATOM 94 CB ASP A 8 4.198 6.958 4.271 1.00 0.00 C ATOM 95 CG ASP A 8 3.235 7.790 5.130 1.00 0.00 C ATOM 96 OD1 ASP A 8 2.077 8.019 4.713 1.00 0.00 O ATOM 97 OD2 ASP A 8 3.637 8.213 6.236 1.00 0.00 O ATOM 0 H ASP A 8 5.523 5.596 2.713 1.00 0.00 H new ATOM 0 HA ASP A 8 2.826 6.621 2.672 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.211 5.939 4.658 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.204 7.359 4.395 1.00 0.00 H new HETATM 102 N DAL A 9 3.032 9.195 2.032 1.00 0.00 N HETATM 103 CA DAL A 9 3.197 10.646 1.738 1.00 0.00 C HETATM 104 CB DAL A 9 4.221 11.482 2.544 1.00 0.00 C HETATM 105 C DAL A 9 1.844 11.352 1.421 1.00 0.00 C HETATM 106 O DAL A 9 1.451 12.248 2.173 1.00 0.00 O HETATM 0 HB3 DAL A 9 3.961 11.454 3.602 1.00 0.00 H new HETATM 0 HB2 DAL A 9 5.219 11.068 2.404 1.00 0.00 H new HETATM 0 HB1 DAL A 9 4.204 12.514 2.194 1.00 0.00 H new HETATM 0 HA DAL A 9 3.769 10.612 0.811 1.00 0.00 H new ATOM 112 N ASP A 10 1.067 10.998 0.372 1.00 0.00 N ATOM 113 CA ASP A 10 -0.410 11.173 0.307 1.00 0.00 C ATOM 114 C ASP A 10 -1.098 9.780 0.453 1.00 0.00 C ATOM 115 O ASP A 10 -1.739 9.550 1.490 1.00 0.00 O ATOM 116 CB ASP A 10 -0.783 11.962 -0.985 1.00 0.00 C ATOM 117 CG ASP A 10 -0.968 13.478 -0.801 1.00 0.00 C ATOM 118 OD1 ASP A 10 -0.335 14.046 0.115 1.00 0.00 O ATOM 119 OD2 ASP A 10 -1.731 14.104 -1.570 1.00 0.00 O ATOM 0 H ASP A 10 1.453 10.574 -0.472 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.783 11.776 1.134 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.005 11.796 -1.730 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.706 11.547 -1.390 1.00 0.00 H new ATOM 124 N GLY A 11 -1.012 8.809 -0.478 1.00 0.00 N ATOM 125 CA GLY A 11 -1.711 7.491 -0.423 1.00 0.00 C ATOM 126 C GLY A 11 -0.980 6.573 0.604 1.00 0.00 C ATOM 127 O GLY A 11 0.166 6.868 0.951 1.00 0.00 O ATOM 0 H GLY A 11 -0.440 8.914 -1.316 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.752 7.629 -0.131 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.715 7.025 -1.408 1.00 0.00 H new HETATM 131 N DSN A 12 -1.564 5.483 1.142 1.00 0.00 N HETATM 132 CA DSN A 12 -3.029 5.265 1.292 1.00 0.00 C HETATM 133 C DSN A 12 -3.435 3.804 0.931 1.00 0.00 C HETATM 134 O DSN A 12 -2.555 2.936 0.908 1.00 0.00 O HETATM 135 CB DSN A 12 -3.634 6.133 2.431 1.00 0.00 C HETATM 136 OG DSN A 12 -4.840 6.754 2.005 1.00 0.00 O HETATM 0 HG DSN A 12 -5.206 7.294 2.736 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -3.829 5.511 3.304 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -2.915 6.894 2.736 1.00 0.00 H new HETATM 0 HA DSN A 12 -3.667 5.709 0.528 1.00 0.00 H new HETATM 0 H DSN A 12 -0.963 4.718 0.835 1.00 0.00 H new HETATM 142 N LME A 13 -4.701 3.448 0.643 1.00 0.00 N HETATM 143 CA LME A 13 -5.221 2.102 0.312 1.00 0.00 C HETATM 144 CB LME A 13 -6.678 1.788 0.851 1.00 0.00 C HETATM 145 C1 LME A 13 -6.871 0.275 1.176 1.00 0.00 C HETATM 146 CG LME A 13 -7.117 2.588 2.128 1.00 0.00 C HETATM 147 CD LME A 13 -6.617 3.997 2.481 1.00 0.00 C HETATM 148 OE1 LME A 13 -5.600 4.116 3.201 1.00 0.00 O HETATM 149 OE2 LME A 13 -7.242 4.991 2.049 1.00 0.00 O HETATM 150 C LME A 13 -4.791 1.569 -1.098 1.00 0.00 C HETATM 151 O LME A 13 -4.303 2.346 -1.918 1.00 0.00 O HETATM 0 HG3 LME A 13 -8.204 2.654 2.085 1.00 0.00 H new HETATM 0 HG2 LME A 13 -6.870 1.956 2.981 1.00 0.00 H new HETATM 0 HE2 LME A 13 -6.622 5.741 1.930 1.00 0.00 H new HETATM 0 HB LME A 13 -7.307 2.108 0.020 1.00 0.00 H new HETATM 0 HA LME A 13 -4.669 1.405 0.943 1.00 0.00 H new HETATM 0 H2 LME A 13 -5.273 4.097 1.183 1.00 0.00 H new HETATM 0 H13 LME A 13 -6.709 -0.315 0.274 1.00 0.00 H new HETATM 0 H12 LME A 13 -6.155 -0.027 1.940 1.00 0.00 H new HETATM 0 H11 LME A 13 -7.884 0.108 1.542 1.00 0.00 H new HETATM 160 C KYN A 14 -3.304 -1.127 -2.298 1.00 0.00 C HETATM 161 N KYN A 14 -5.066 0.295 -1.457 1.00 0.00 N HETATM 162 C1 KYN A 14 -5.480 -1.760 -4.747 1.00 0.00 C HETATM 163 N1 KYN A 14 -4.793 -4.152 -6.488 1.00 0.00 N HETATM 164 O2 KYN A 14 -4.398 -1.401 -5.219 1.00 0.00 O HETATM 165 CA KYN A 14 -4.604 -0.386 -2.695 1.00 0.00 C HETATM 166 CB KYN A 14 -5.736 -1.266 -3.295 1.00 0.00 C HETATM 167 CG KYN A 14 -6.057 -3.737 -6.377 1.00 0.00 C HETATM 168 CZ KYN A 14 -8.752 -3.011 -6.267 1.00 0.00 C HETATM 169 CD1 KYN A 14 -7.019 -4.457 -7.092 1.00 0.00 C HETATM 170 CD2 KYN A 14 -6.442 -2.619 -5.577 1.00 0.00 C HETATM 171 CE1 KYN A 14 -8.356 -4.093 -7.034 1.00 0.00 C HETATM 172 CE2 KYN A 14 -7.812 -2.285 -5.550 1.00 0.00 C HETATM 173 O KYN A 14 -3.274 -2.301 -1.920 1.00 0.00 O HETATM 0 HN1A KYN A 14 -4.050 -3.664 -5.988 1.00 0.00 H new HETATM 0 HZ KYN A 14 -9.804 -2.729 -6.226 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -4.570 -4.957 -7.073 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -8.140 -1.436 -4.951 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -9.098 -4.661 -7.595 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -6.716 -5.310 -7.699 1.00 0.00 H new HETATM 0 HBA KYN A 14 -6.666 -0.697 -3.279 1.00 0.00 H new HETATM 0 HB KYN A 14 -5.882 -2.134 -2.652 1.00 0.00 H new HETATM 0 HA KYN A 14 -4.372 0.296 -3.513 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 0.595 -9.140 0.752 1.00 0.00 C HETATM 186 O1 DKA A 1 0.300 -8.349 1.652 1.00 0.00 O HETATM 187 C2 DKA A 1 -0.551 -9.872 -0.012 1.00 0.00 C HETATM 188 C3 DKA A 1 -1.995 -9.546 0.420 1.00 0.00 C HETATM 189 C4 DKA A 1 -2.527 -10.467 1.538 1.00 0.00 C HETATM 190 C5 DKA A 1 -3.355 -9.722 2.600 1.00 0.00 C HETATM 191 C6 DKA A 1 -2.547 -9.442 3.882 1.00 0.00 C HETATM 192 C7 DKA A 1 -2.330 -10.704 4.739 1.00 0.00 C HETATM 193 C8 DKA A 1 -3.557 -11.053 5.605 1.00 0.00 C HETATM 194 C9 DKA A 1 -3.540 -10.350 6.974 1.00 0.00 C HETATM 195 C10 DKA A 1 -2.628 -11.048 7.990 1.00 0.00 C HETATM 0 H103 DKA A 1 -2.972 -12.070 8.146 1.00 0.00 H new HETATM 0 H102 DKA A 1 -1.606 -11.063 7.611 1.00 0.00 H new HETATM 0 H101 DKA A 1 -2.657 -10.507 8.936 1.00 0.00 H new HETATM 0 H92 DKA A 1 -3.209 -9.320 6.844 1.00 0.00 H new HETATM 0 H91 DKA A 1 -4.555 -10.312 7.370 1.00 0.00 H new HETATM 0 H82 DKA A 1 -4.465 -10.774 5.070 1.00 0.00 H new HETATM 0 H81 DKA A 1 -3.594 -12.132 5.756 1.00 0.00 H new HETATM 0 H72 DKA A 1 -2.100 -11.546 4.086 1.00 0.00 H new HETATM 0 H71 DKA A 1 -1.465 -10.555 5.385 1.00 0.00 H new HETATM 0 H62 DKA A 1 -1.579 -9.022 3.611 1.00 0.00 H new HETATM 0 H61 DKA A 1 -3.066 -8.690 4.476 1.00 0.00 H new HETATM 0 H52 DKA A 1 -3.711 -8.779 2.184 1.00 0.00 H new HETATM 0 H51 DKA A 1 -4.236 -10.313 2.850 1.00 0.00 H new HETATM 0 H42 DKA A 1 -3.141 -11.250 1.093 1.00 0.00 H new HETATM 0 H41 DKA A 1 -1.685 -10.960 2.024 1.00 0.00 H new HETATM 0 H32 DKA A 1 -2.039 -8.512 0.761 1.00 0.00 H new HETATM 0 H31 DKA A 1 -2.651 -9.624 -0.447 1.00 0.00 H new HETATM 0 H22 DKA A 1 -0.454 -9.641 -1.073 1.00 0.00 H new HETATM 0 H21 DKA A 1 -0.399 -10.946 0.095 1.00 0.00 H new