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 USER MOD Single : A 13 LME OE2 : rot 179:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 3.120 -8.504 -0.665 1.00 0.00 N ATOM 2 CA TRP A 2 1.640 -8.457 -0.571 1.00 0.00 C ATOM 3 C TRP A 2 1.099 -7.059 -1.020 1.00 0.00 C ATOM 4 O TRP A 2 0.725 -6.899 -2.181 1.00 0.00 O ATOM 5 CB TRP A 2 1.118 -8.982 0.812 1.00 0.00 C ATOM 6 CG TRP A 2 2.140 -9.586 1.801 1.00 0.00 C ATOM 7 CD1 TRP A 2 2.273 -9.252 3.166 1.00 0.00 C ATOM 8 CD2 TRP A 2 3.016 -10.638 1.591 1.00 0.00 C ATOM 9 NE1 TRP A 2 3.230 -10.058 3.810 1.00 0.00 N ATOM 10 CE2 TRP A 2 3.677 -10.912 2.816 1.00 0.00 C ATOM 11 CE3 TRP A 2 3.258 -11.449 0.450 1.00 0.00 C ATOM 12 CZ2 TRP A 2 4.608 -11.975 2.900 1.00 0.00 C ATOM 13 CZ3 TRP A 2 4.226 -12.450 0.539 1.00 0.00 C ATOM 14 CH2 TRP A 2 4.889 -12.712 1.745 1.00 0.00 C ATOM 0 HA TRP A 2 1.213 -9.163 -1.283 1.00 0.00 H new ATOM 0 HB2 TRP A 2 0.619 -8.154 1.315 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.359 -9.739 0.615 1.00 0.00 H new ATOM 0 HD1 TRP A 2 1.709 -8.473 3.657 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.526 -10.021 4.785 1.00 0.00 H new ATOM 0 HE3 TRP A 2 2.706 -11.294 -0.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.091 -12.212 3.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 4.468 -13.033 -0.337 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.630 -13.497 1.784 1.00 0.00 H new HETATM 25 N DSG A 3 1.155 -6.008 -0.175 1.00 0.00 N HETATM 26 CA DSG A 3 0.242 -4.845 -0.031 1.00 0.00 C HETATM 27 C DSG A 3 0.642 -3.510 -0.728 1.00 0.00 C HETATM 28 O DSG A 3 1.678 -3.479 -1.399 1.00 0.00 O HETATM 29 CB DSG A 3 -1.204 -5.329 -0.371 1.00 0.00 C HETATM 30 CG DSG A 3 -1.691 -6.596 0.367 1.00 0.00 C HETATM 31 OD1 DSG A 3 -1.995 -6.561 1.559 1.00 0.00 O HETATM 32 ND2 DSG A 3 -1.771 -7.730 -0.310 1.00 0.00 N HETATM 0 HD22 DSG A 3 -2.090 -8.580 0.155 1.00 0.00 H new HETATM 0 HD21 DSG A 3 -1.514 -7.754 -1.297 1.00 0.00 H new HETATM 0 HB3 DSG A 3 -1.897 -4.517 -0.152 1.00 0.00 H new HETATM 0 HB2 DSG A 3 -1.260 -5.515 -1.444 1.00 0.00 H new HETATM 0 HA DSG A 3 0.316 -4.523 1.008 1.00 0.00 H new ATOM 39 N ASP A 4 -0.140 -2.412 -0.689 1.00 0.00 N ATOM 40 CA ASP A 4 -0.201 -1.347 -1.727 1.00 0.00 C ATOM 41 C ASP A 4 1.100 -0.492 -1.669 1.00 0.00 C ATOM 42 O ASP A 4 1.631 -0.151 -2.730 1.00 0.00 O ATOM 43 CB ASP A 4 -1.548 -0.573 -1.592 1.00 0.00 C ATOM 44 CG ASP A 4 -2.372 -0.414 -2.877 1.00 0.00 C ATOM 45 OD1 ASP A 4 -1.810 -0.070 -3.940 1.00 0.00 O ATOM 46 OD2 ASP A 4 -3.601 -0.648 -2.825 1.00 0.00 O ATOM 0 H ASP A 4 -0.771 -2.230 0.091 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.216 -1.753 -2.738 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.164 -1.084 -0.852 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.334 0.420 -1.198 1.00 0.00 H new ATOM 51 N THR A 5 1.624 -0.048 -0.506 1.00 0.00 N ATOM 52 CA THR A 5 3.042 0.363 -0.307 1.00 0.00 C ATOM 53 C THR A 5 3.291 1.845 -0.724 1.00 0.00 C ATOM 54 O THR A 5 3.464 2.103 -1.920 1.00 0.00 O ATOM 55 CB THR A 5 3.682 -0.125 1.044 1.00 0.00 C ATOM 56 OG1 THR A 5 2.729 0.095 2.125 1.00 0.00 O ATOM 57 CG2 THR A 5 4.040 -1.624 1.101 1.00 0.00 C ATOM 0 H THR A 5 1.065 0.039 0.343 1.00 0.00 H new ATOM 0 HA THR A 5 3.641 -0.203 -1.020 1.00 0.00 H new ATOM 0 HB THR A 5 4.607 0.445 1.134 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.474 -1.858 2.073 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.139 -2.219 0.954 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.760 -1.856 0.317 1.00 0.00 H new ATOM 64 N GLY A 6 3.261 2.862 0.162 1.00 0.00 N ATOM 65 CA GLY A 6 3.895 4.192 -0.034 1.00 0.00 C ATOM 66 C GLY A 6 2.792 5.240 -0.370 1.00 0.00 C ATOM 67 O GLY A 6 1.660 5.076 0.087 1.00 0.00 O ATOM 0 H GLY A 6 2.783 2.783 1.060 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.433 4.488 0.867 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.626 4.144 -0.841 1.00 0.00 H new HETATM 71 N ORN A 7 3.034 6.301 -1.168 1.00 0.00 N HETATM 72 CA ORN A 7 2.301 7.595 -1.149 1.00 0.00 C HETATM 73 CB ORN A 7 2.816 8.450 -2.345 1.00 0.00 C HETATM 74 CG ORN A 7 3.862 7.906 -3.354 1.00 0.00 C HETATM 75 CD ORN A 7 5.315 8.200 -2.947 1.00 0.00 C HETATM 76 NE ORN A 7 5.767 9.501 -3.477 1.00 0.00 N HETATM 77 C ORN A 7 0.752 7.372 -1.208 1.00 0.00 C HETATM 78 O ORN A 7 0.011 7.934 -0.399 1.00 0.00 O HETATM 0 HG3 ORN A 7 3.732 6.829 -3.455 1.00 0.00 H new HETATM 0 HG2 ORN A 7 3.672 8.343 -4.334 1.00 0.00 H new HETATM 0 HE2 ORN A 7 6.714 9.829 -3.286 1.00 0.00 H new HETATM 0 HE1 ORN A 7 5.133 10.073 -4.035 1.00 0.00 H new HETATM 0 HD3 ORN A 7 5.398 8.199 -1.860 1.00 0.00 H new HETATM 0 HD2 ORN A 7 5.966 7.408 -3.317 1.00 0.00 H new HETATM 0 HB3 ORN A 7 1.940 8.739 -2.925 1.00 0.00 H new HETATM 0 HB2 ORN A 7 3.233 9.364 -1.922 1.00 0.00 H new HETATM 0 HA ORN A 7 2.490 8.124 -0.215 1.00 0.00 H new HETATM 0 H ORN A 7 3.731 6.120 -1.890 1.00 0.00 H new ATOM 90 N ASP A 8 0.200 6.667 -2.215 1.00 0.00 N ATOM 91 CA ASP A 8 -1.174 6.833 -2.761 1.00 0.00 C ATOM 92 C ASP A 8 -2.101 5.747 -2.132 1.00 0.00 C ATOM 93 O ASP A 8 -1.704 5.116 -1.151 1.00 0.00 O ATOM 94 CB ASP A 8 -1.073 6.693 -4.309 1.00 0.00 C ATOM 95 CG ASP A 8 0.295 7.036 -4.910 1.00 0.00 C ATOM 96 OD1 ASP A 8 0.718 8.209 -4.840 1.00 0.00 O ATOM 97 OD2 ASP A 8 0.953 6.127 -5.464 1.00 0.00 O ATOM 0 H ASP A 8 0.718 5.932 -2.696 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.601 7.806 -2.518 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.325 5.668 -4.582 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.824 7.338 -4.765 1.00 0.00 H new HETATM 102 N DAL A 9 -3.297 5.438 -2.675 1.00 0.00 N HETATM 103 CA DAL A 9 -4.184 4.322 -2.245 1.00 0.00 C HETATM 104 CB DAL A 9 -3.777 2.861 -2.539 1.00 0.00 C HETATM 105 C DAL A 9 -5.694 4.659 -2.434 1.00 0.00 C HETATM 106 O DAL A 9 -6.020 5.430 -3.342 1.00 0.00 O HETATM 0 HB3 DAL A 9 -3.677 2.721 -3.615 1.00 0.00 H new HETATM 0 HB2 DAL A 9 -2.825 2.644 -2.055 1.00 0.00 H new HETATM 0 HB1 DAL A 9 -4.541 2.186 -2.154 1.00 0.00 H new HETATM 0 HA DAL A 9 -3.988 4.286 -1.173 1.00 0.00 H new ATOM 112 N ASP A 10 -6.660 4.057 -1.712 1.00 0.00 N ATOM 113 CA ASP A 10 -8.071 4.527 -1.589 1.00 0.00 C ATOM 114 C ASP A 10 -8.324 5.043 -0.138 1.00 0.00 C ATOM 115 O ASP A 10 -9.445 5.461 0.157 1.00 0.00 O ATOM 116 CB ASP A 10 -9.033 3.412 -2.095 1.00 0.00 C ATOM 117 CG ASP A 10 -9.919 3.767 -3.296 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.437 3.648 -4.444 1.00 0.00 O ATOM 119 OD2 ASP A 10 -11.086 4.180 -3.108 1.00 0.00 O ATOM 0 H ASP A 10 -6.484 3.205 -1.180 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.274 5.385 -2.229 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.436 2.539 -2.358 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.680 3.118 -1.268 1.00 0.00 H new ATOM 124 N GLY A 11 -7.389 4.929 0.831 1.00 0.00 N ATOM 125 CA GLY A 11 -7.479 5.552 2.178 1.00 0.00 C ATOM 126 C GLY A 11 -6.227 5.201 3.033 1.00 0.00 C ATOM 127 O GLY A 11 -6.380 4.969 4.238 1.00 0.00 O ATOM 0 H GLY A 11 -6.532 4.391 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.565 6.634 2.078 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.380 5.206 2.685 1.00 0.00 H new HETATM 131 N DSN A 12 -4.978 5.191 2.525 1.00 0.00 N HETATM 132 CA DSN A 12 -3.732 5.455 3.296 1.00 0.00 C HETATM 133 C DSN A 12 -2.726 4.267 3.207 1.00 0.00 C HETATM 134 O DSN A 12 -2.851 3.456 2.282 1.00 0.00 O HETATM 135 CB DSN A 12 -3.361 6.964 3.306 1.00 0.00 C HETATM 136 OG DSN A 12 -2.025 7.150 3.755 1.00 0.00 O HETATM 0 HG DSN A 12 -1.809 8.106 3.753 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -3.474 7.378 2.304 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -4.047 7.508 3.955 1.00 0.00 H new HETATM 0 HA DSN A 12 -3.822 5.394 4.381 1.00 0.00 H new HETATM 142 N LME A 13 -1.718 4.090 4.088 1.00 0.00 N HETATM 143 CA LME A 13 -0.391 3.459 3.857 1.00 0.00 C HETATM 144 CB LME A 13 0.848 4.255 4.438 1.00 0.00 C HETATM 145 C1 LME A 13 1.946 4.505 3.365 1.00 0.00 C HETATM 146 CG LME A 13 0.462 5.636 5.065 1.00 0.00 C HETATM 147 CD LME A 13 1.306 6.112 6.260 1.00 0.00 C HETATM 148 OE1 LME A 13 0.897 5.874 7.421 1.00 0.00 O HETATM 149 OE2 LME A 13 2.364 6.742 6.046 1.00 0.00 O HETATM 150 C LME A 13 -0.407 1.898 3.899 1.00 0.00 C HETATM 151 O LME A 13 -1.369 1.316 4.403 1.00 0.00 O HETATM 0 HG3 LME A 13 0.521 6.393 4.283 1.00 0.00 H new HETATM 0 HG2 LME A 13 -0.580 5.587 5.382 1.00 0.00 H new HETATM 0 HE2 LME A 13 2.774 6.993 6.900 1.00 0.00 H new HETATM 0 HB LME A 13 1.236 3.607 5.224 1.00 0.00 H new HETATM 0 HA LME A 13 -0.161 3.599 2.801 1.00 0.00 H new HETATM 0 H13 LME A 13 2.308 3.550 2.985 1.00 0.00 H new HETATM 0 H12 LME A 13 1.527 5.087 2.544 1.00 0.00 H new HETATM 0 H11 LME A 13 2.774 5.054 3.813 1.00 0.00 H new HETATM 160 C KYN A 14 1.640 -0.744 2.327 1.00 0.00 C HETATM 161 N KYN A 14 0.594 1.167 3.368 1.00 0.00 N HETATM 162 C1 KYN A 14 1.408 -2.088 5.367 1.00 0.00 C HETATM 163 N1 KYN A 14 0.183 -4.869 5.395 1.00 0.00 N HETATM 164 O2 KYN A 14 2.198 -2.794 4.733 1.00 0.00 O HETATM 165 CA KYN A 14 0.812 -0.294 3.556 1.00 0.00 C HETATM 166 CB KYN A 14 1.430 -0.590 4.953 1.00 0.00 C HETATM 167 CG KYN A 14 0.007 -4.040 6.426 1.00 0.00 C HETATM 168 CZ KYN A 14 -0.559 -2.411 8.624 1.00 0.00 C HETATM 169 CD1 KYN A 14 -0.716 -4.538 7.516 1.00 0.00 C HETATM 170 CD2 KYN A 14 0.515 -2.706 6.450 1.00 0.00 C HETATM 171 CE1 KYN A 14 -0.983 -3.729 8.610 1.00 0.00 C HETATM 172 CE2 KYN A 14 0.170 -1.904 7.557 1.00 0.00 C HETATM 173 O KYN A 14 1.344 -1.702 1.609 1.00 0.00 O HETATM 0 HN1A KYN A 14 0.702 -4.559 4.574 1.00 0.00 H new HETATM 0 HZ KYN A 14 -0.798 -1.771 9.473 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -0.202 -5.813 5.428 1.00 0.00 H new HETATM 0 HE2 KYN A 14 0.483 -0.860 7.575 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -1.529 -4.132 9.463 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -1.071 -5.568 7.505 1.00 0.00 H new HETATM 0 HBA KYN A 14 0.892 -0.011 5.704 1.00 0.00 H new HETATM 0 HB KYN A 14 2.462 -0.240 4.961 1.00 0.00 H new HETATM 0 HA KYN A 14 -0.107 -0.879 3.582 1.00 0.00 H new HETATM 0 H KYN A 14 0.974 1.638 2.547 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 3.880 -7.994 -1.656 1.00 0.00 C HETATM 186 O1 DKA A 1 5.031 -7.631 -1.401 1.00 0.00 O HETATM 187 C2 DKA A 1 3.335 -7.797 -3.102 1.00 0.00 C HETATM 188 C3 DKA A 1 4.356 -7.986 -4.245 1.00 0.00 C HETATM 189 C4 DKA A 1 5.058 -9.359 -4.221 1.00 0.00 C HETATM 190 C5 DKA A 1 6.348 -9.398 -5.058 1.00 0.00 C HETATM 191 C6 DKA A 1 7.611 -9.513 -4.180 1.00 0.00 C HETATM 192 C7 DKA A 1 8.906 -9.197 -4.953 1.00 0.00 C HETATM 193 C8 DKA A 1 9.422 -10.398 -5.768 1.00 0.00 C HETATM 194 C9 DKA A 1 10.960 -10.482 -5.799 1.00 0.00 C HETATM 195 C10 DKA A 1 11.493 -11.191 -7.050 1.00 0.00 C HETATM 0 H103 DKA A 1 11.104 -12.209 -7.085 1.00 0.00 H new HETATM 0 H102 DKA A 1 11.172 -10.649 -7.940 1.00 0.00 H new HETATM 0 H101 DKA A 1 12.582 -11.220 -7.016 1.00 0.00 H new HETATM 0 H92 DKA A 1 11.375 -9.475 -5.753 1.00 0.00 H new HETATM 0 H91 DKA A 1 11.308 -11.011 -4.912 1.00 0.00 H new HETATM 0 H82 DKA A 1 9.021 -11.318 -5.344 1.00 0.00 H new HETATM 0 H81 DKA A 1 9.046 -10.327 -6.789 1.00 0.00 H new HETATM 0 H72 DKA A 1 8.727 -8.358 -5.625 1.00 0.00 H new HETATM 0 H71 DKA A 1 9.677 -8.883 -4.249 1.00 0.00 H new HETATM 0 H62 DKA A 1 7.523 -8.832 -3.334 1.00 0.00 H new HETATM 0 H61 DKA A 1 7.674 -10.522 -3.772 1.00 0.00 H new HETATM 0 H52 DKA A 1 6.307 -10.243 -5.745 1.00 0.00 H new HETATM 0 H51 DKA A 1 6.412 -8.496 -5.666 1.00 0.00 H new HETATM 0 H42 DKA A 1 5.294 -9.620 -3.190 1.00 0.00 H new HETATM 0 H41 DKA A 1 4.369 -10.118 -4.592 1.00 0.00 H new HETATM 0 H32 DKA A 1 3.846 -7.864 -5.201 1.00 0.00 H new HETATM 0 H31 DKA A 1 5.109 -7.200 -4.183 1.00 0.00 H new HETATM 0 H22 DKA A 1 2.513 -8.496 -3.257 1.00 0.00 H new HETATM 0 H21 DKA A 1 2.918 -6.793 -3.177 1.00 0.00 H new