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= -0.464 USER MOD Single : A 13 LME OE2 : rot 179:sc= -0.744 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 1.580 -8.383 -0.907 1.00 0.00 N ATOM 2 CA TRP A 2 1.904 -7.396 0.158 1.00 0.00 C ATOM 3 C TRP A 2 0.641 -6.530 0.456 1.00 0.00 C ATOM 4 O TRP A 2 0.159 -6.545 1.592 1.00 0.00 O ATOM 5 CB TRP A 2 3.250 -6.635 -0.083 1.00 0.00 C ATOM 6 CG TRP A 2 4.293 -6.728 1.047 1.00 0.00 C ATOM 7 CD1 TRP A 2 4.344 -5.882 2.177 1.00 0.00 C ATOM 8 CD2 TRP A 2 5.412 -7.538 1.140 1.00 0.00 C ATOM 9 NE1 TRP A 2 5.470 -6.146 2.977 1.00 0.00 N ATOM 10 CE2 TRP A 2 6.118 -7.176 2.317 1.00 0.00 C ATOM 11 CE3 TRP A 2 5.895 -8.578 0.306 1.00 0.00 C ATOM 12 CZ2 TRP A 2 7.298 -7.869 2.678 1.00 0.00 C ATOM 13 CZ3 TRP A 2 7.042 -9.267 0.699 1.00 0.00 C ATOM 14 CH2 TRP A 2 7.743 -8.908 1.859 1.00 0.00 C ATOM 0 HA TRP A 2 2.133 -7.914 1.089 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.701 -7.017 -0.999 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.023 -5.583 -0.255 1.00 0.00 H new ATOM 0 HD1 TRP A 2 3.607 -5.124 2.400 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.746 -5.685 3.844 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.386 -8.831 -0.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 7.844 -7.599 3.570 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.397 -10.092 0.099 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.642 -9.444 2.123 1.00 0.00 H new HETATM 25 N DSG A 3 0.086 -5.740 -0.487 1.00 0.00 N HETATM 26 CA DSG A 3 -0.722 -4.508 -0.277 1.00 0.00 C HETATM 27 C DSG A 3 -0.167 -3.171 -0.857 1.00 0.00 C HETATM 28 O DSG A 3 0.847 -3.203 -1.560 1.00 0.00 O HETATM 29 CB DSG A 3 -2.190 -4.823 -0.706 1.00 0.00 C HETATM 30 CG DSG A 3 -2.802 -6.126 -0.141 1.00 0.00 C HETATM 31 OD1 DSG A 3 -3.708 -6.096 0.693 1.00 0.00 O HETATM 32 ND2 DSG A 3 -2.331 -7.285 -0.572 1.00 0.00 N HETATM 0 HD22 DSG A 3 -2.719 -8.158 -0.214 1.00 0.00 H new HETATM 0 HD21 DSG A 3 -1.580 -7.305 -1.262 1.00 0.00 H new HETATM 0 HB3 DSG A 3 -2.822 -3.988 -0.403 1.00 0.00 H new HETATM 0 HB2 DSG A 3 -2.226 -4.871 -1.794 1.00 0.00 H new HETATM 0 HA DSG A 3 -0.666 -4.275 0.786 1.00 0.00 H new ATOM 39 N ASP A 4 -0.747 -1.980 -0.597 1.00 0.00 N ATOM 40 CA ASP A 4 -0.631 -0.762 -1.442 1.00 0.00 C ATOM 41 C ASP A 4 0.866 -0.330 -1.526 1.00 0.00 C ATOM 42 O ASP A 4 1.561 -0.755 -2.450 1.00 0.00 O ATOM 43 CB ASP A 4 -1.632 0.324 -0.937 1.00 0.00 C ATOM 44 CG ASP A 4 -1.248 1.804 -1.125 1.00 0.00 C ATOM 45 OD1 ASP A 4 -0.543 2.108 -2.110 1.00 0.00 O ATOM 46 OD2 ASP A 4 -1.658 2.657 -0.306 1.00 0.00 O ATOM 0 H ASP A 4 -1.326 -1.830 0.229 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.927 -0.951 -2.474 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.585 0.160 -1.440 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.800 0.155 0.127 1.00 0.00 H new ATOM 51 N THR A 5 1.383 0.593 -0.687 1.00 0.00 N ATOM 52 CA THR A 5 2.831 0.872 -0.494 1.00 0.00 C ATOM 53 C THR A 5 3.186 2.372 -0.725 1.00 0.00 C ATOM 54 O THR A 5 3.263 2.792 -1.884 1.00 0.00 O ATOM 55 CB THR A 5 3.462 0.164 0.759 1.00 0.00 C ATOM 56 OG1 THR A 5 2.527 0.273 1.875 1.00 0.00 O ATOM 57 CG2 THR A 5 3.726 -1.346 0.598 1.00 0.00 C ATOM 0 H THR A 5 0.790 1.185 -0.105 1.00 0.00 H new ATOM 0 HA THR A 5 3.365 0.369 -1.300 1.00 0.00 H new ATOM 0 HB THR A 5 4.419 0.664 0.910 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.162 -1.739 1.517 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.787 -1.860 0.393 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.417 -1.508 -0.229 1.00 0.00 H new ATOM 64 N GLY A 6 3.354 3.242 0.292 1.00 0.00 N ATOM 65 CA GLY A 6 4.120 4.514 0.218 1.00 0.00 C ATOM 66 C GLY A 6 3.167 5.646 -0.278 1.00 0.00 C ATOM 67 O GLY A 6 2.004 5.650 0.132 1.00 0.00 O ATOM 0 H GLY A 6 2.951 3.079 1.215 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.528 4.766 1.197 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.965 4.407 -0.462 1.00 0.00 H new HETATM 71 N ORN A 7 3.616 6.674 -1.026 1.00 0.00 N HETATM 72 CA ORN A 7 2.886 7.472 -2.047 1.00 0.00 C HETATM 73 CB ORN A 7 3.428 7.043 -3.450 1.00 0.00 C HETATM 74 CG ORN A 7 3.145 8.037 -4.599 1.00 0.00 C HETATM 75 CD ORN A 7 2.764 7.338 -5.916 1.00 0.00 C HETATM 76 NE ORN A 7 3.532 6.094 -6.105 1.00 0.00 N HETATM 77 C ORN A 7 1.339 7.302 -1.943 1.00 0.00 C HETATM 78 O ORN A 7 0.746 7.841 -1.004 1.00 0.00 O HETATM 0 HG3 ORN A 7 2.338 8.707 -4.302 1.00 0.00 H new HETATM 0 HG2 ORN A 7 4.028 8.655 -4.764 1.00 0.00 H new HETATM 0 HE2 ORN A 7 3.383 5.524 -6.938 1.00 0.00 H new HETATM 0 HE1 ORN A 7 4.212 5.803 -5.403 1.00 0.00 H new HETATM 0 HD3 ORN A 7 1.698 7.113 -5.915 1.00 0.00 H new HETATM 0 HD2 ORN A 7 2.947 8.011 -6.753 1.00 0.00 H new HETATM 0 HB3 ORN A 7 4.506 6.896 -3.376 1.00 0.00 H new HETATM 0 HB2 ORN A 7 2.992 6.078 -3.710 1.00 0.00 H new HETATM 0 HA ORN A 7 3.064 8.534 -1.881 1.00 0.00 H new ATOM 90 N ASP A 8 0.616 6.679 -2.896 1.00 0.00 N ATOM 91 CA ASP A 8 -0.815 6.946 -3.209 1.00 0.00 C ATOM 92 C ASP A 8 -1.692 5.856 -2.522 1.00 0.00 C ATOM 93 O ASP A 8 -1.157 5.068 -1.739 1.00 0.00 O ATOM 94 CB ASP A 8 -0.958 6.927 -4.758 1.00 0.00 C ATOM 95 CG ASP A 8 -0.953 8.302 -5.437 1.00 0.00 C ATOM 96 OD1 ASP A 8 0.132 8.799 -5.802 1.00 0.00 O ATOM 97 OD2 ASP A 8 -2.044 8.894 -5.603 1.00 0.00 O ATOM 0 H ASP A 8 1.018 5.954 -3.490 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.148 7.914 -2.834 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.144 6.333 -5.174 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.887 6.418 -5.014 1.00 0.00 H new HETATM 102 N DAL A 9 -3.026 5.782 -2.714 1.00 0.00 N HETATM 103 CA DAL A 9 -3.881 4.595 -2.446 1.00 0.00 C HETATM 104 CB DAL A 9 -3.546 3.242 -3.114 1.00 0.00 C HETATM 105 C DAL A 9 -5.398 4.950 -2.364 1.00 0.00 C HETATM 106 O DAL A 9 -5.804 5.965 -2.936 1.00 0.00 O HETATM 0 HB3 DAL A 9 -3.578 3.353 -4.198 1.00 0.00 H new HETATM 0 HB2 DAL A 9 -2.548 2.924 -2.812 1.00 0.00 H new HETATM 0 HB1 DAL A 9 -4.275 2.493 -2.804 1.00 0.00 H new HETATM 0 HA DAL A 9 -3.557 4.325 -1.441 1.00 0.00 H new ATOM 112 N ASP A 10 -6.288 4.149 -1.744 1.00 0.00 N ATOM 113 CA ASP A 10 -7.741 4.432 -1.577 1.00 0.00 C ATOM 114 C ASP A 10 -8.039 4.781 -0.082 1.00 0.00 C ATOM 115 O ASP A 10 -9.117 5.305 0.204 1.00 0.00 O ATOM 116 CB ASP A 10 -8.571 3.261 -2.180 1.00 0.00 C ATOM 117 CG ASP A 10 -9.456 3.593 -3.389 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.130 4.559 -4.114 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.477 2.907 -3.621 1.00 0.00 O ATOM 0 H ASP A 10 -6.014 3.258 -1.330 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.050 5.314 -2.137 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.880 2.469 -2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.208 2.855 -1.394 1.00 0.00 H new ATOM 124 N GLY A 11 -7.109 4.614 0.878 1.00 0.00 N ATOM 125 CA GLY A 11 -7.355 4.631 2.346 1.00 0.00 C ATOM 126 C GLY A 11 -6.807 3.323 2.992 1.00 0.00 C ATOM 127 O GLY A 11 -7.611 2.525 3.487 1.00 0.00 O ATOM 0 H GLY A 11 -6.127 4.457 0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.871 5.499 2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.423 4.724 2.543 1.00 0.00 H new HETATM 131 N DSN A 12 -5.487 3.069 3.105 1.00 0.00 N HETATM 132 CA DSN A 12 -4.397 4.072 3.232 1.00 0.00 C HETATM 133 C DSN A 12 -3.057 3.415 3.693 1.00 0.00 C HETATM 134 O DSN A 12 -2.888 3.247 4.913 1.00 0.00 O HETATM 135 CB DSN A 12 -4.559 5.241 2.208 1.00 0.00 C HETATM 136 OG DSN A 12 -3.971 6.429 2.720 1.00 0.00 O HETATM 0 HG DSN A 12 -4.077 7.154 2.069 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -4.089 4.973 1.262 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -5.616 5.410 2.002 1.00 0.00 H new HETATM 0 HA DSN A 12 -4.438 4.741 4.091 1.00 0.00 H new HETATM 0 H DSN A 12 -5.303 2.087 3.312 1.00 0.00 H new HETATM 142 N LME A 13 -2.049 3.079 2.864 1.00 0.00 N HETATM 143 CA LME A 13 -0.600 3.090 3.193 1.00 0.00 C HETATM 144 CB LME A 13 -0.008 4.506 3.596 1.00 0.00 C HETATM 145 C1 LME A 13 1.390 4.759 2.964 1.00 0.00 C HETATM 146 CG LME A 13 -0.932 5.714 3.219 1.00 0.00 C HETATM 147 CD LME A 13 -0.671 7.034 3.963 1.00 0.00 C HETATM 148 OE1 LME A 13 -1.620 7.833 4.129 1.00 0.00 O HETATM 149 OE2 LME A 13 0.486 7.286 4.364 1.00 0.00 O HETATM 150 C LME A 13 -0.090 1.797 3.900 1.00 0.00 C HETATM 151 O LME A 13 -0.893 1.101 4.525 1.00 0.00 O HETATM 0 HG3 LME A 13 -0.832 5.899 2.150 1.00 0.00 H new HETATM 0 HG2 LME A 13 -1.967 5.421 3.397 1.00 0.00 H new HETATM 0 HE2 LME A 13 0.498 8.165 4.798 1.00 0.00 H new HETATM 0 HB LME A 13 0.069 4.456 4.682 1.00 0.00 H new HETATM 0 HA LME A 13 -0.066 2.982 2.249 1.00 0.00 H new HETATM 0 H13 LME A 13 2.087 3.992 3.303 1.00 0.00 H new HETATM 0 H12 LME A 13 1.310 4.722 1.878 1.00 0.00 H new HETATM 0 H11 LME A 13 1.755 5.740 3.268 1.00 0.00 H new HETATM 160 C KYN A 14 2.902 -0.124 3.154 1.00 0.00 C HETATM 161 N KYN A 14 1.212 1.441 3.878 1.00 0.00 N HETATM 162 C1 KYN A 14 2.284 -1.509 6.176 1.00 0.00 C HETATM 163 N1 KYN A 14 1.559 -4.459 6.129 1.00 0.00 N HETATM 164 O2 KYN A 14 3.299 -2.078 5.763 1.00 0.00 O HETATM 165 CA KYN A 14 1.755 0.087 4.170 1.00 0.00 C HETATM 166 CB KYN A 14 2.135 -0.044 5.675 1.00 0.00 C HETATM 167 CG KYN A 14 1.036 -3.647 7.050 1.00 0.00 C HETATM 168 CZ KYN A 14 -0.251 -2.084 8.973 1.00 0.00 C HETATM 169 CD1 KYN A 14 0.188 -4.234 7.996 1.00 0.00 C HETATM 170 CD2 KYN A 14 1.306 -2.246 7.099 1.00 0.00 C HETATM 171 CE1 KYN A 14 -0.447 -3.453 8.949 1.00 0.00 C HETATM 172 CE2 KYN A 14 0.620 -1.490 8.070 1.00 0.00 C HETATM 173 O KYN A 14 4.006 -0.590 3.455 1.00 0.00 O HETATM 0 HN1A KYN A 14 2.184 -4.085 5.415 1.00 0.00 H new HETATM 0 HZ KYN A 14 -0.781 -1.471 9.702 1.00 0.00 H new HETATM 0 HN1 KYN A 14 1.334 -5.454 6.139 1.00 0.00 H new HETATM 0 HE2 KYN A 14 0.777 -0.412 8.113 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -1.104 -3.920 9.683 1.00 0.00 H new HETATM 0 HD1 KYN A 14 0.026 -5.312 7.983 1.00 0.00 H new HETATM 0 HBA KYN A 14 1.374 0.456 6.274 1.00 0.00 H new HETATM 0 HB KYN A 14 3.073 0.483 5.847 1.00 0.00 H new HETATM 0 HA KYN A 14 1.031 -0.717 4.038 1.00 0.00 H new HETATM 0 H KYN A 14 1.616 2.002 3.128 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 0.827 -9.490 -0.745 1.00 0.00 C HETATM 186 O1 DKA A 1 0.793 -10.032 0.362 1.00 0.00 O HETATM 187 C2 DKA A 1 0.013 -10.118 -1.916 1.00 0.00 C HETATM 188 C3 DKA A 1 0.601 -11.398 -2.550 1.00 0.00 C HETATM 189 C4 DKA A 1 -0.388 -12.139 -3.471 1.00 0.00 C HETATM 190 C5 DKA A 1 0.083 -13.550 -3.862 1.00 0.00 C HETATM 191 C6 DKA A 1 -0.444 -13.981 -5.244 1.00 0.00 C HETATM 192 C7 DKA A 1 0.365 -13.378 -6.407 1.00 0.00 C HETATM 193 C8 DKA A 1 -0.218 -12.043 -6.911 1.00 0.00 C HETATM 194 C9 DKA A 1 0.200 -11.716 -8.357 1.00 0.00 C HETATM 195 C10 DKA A 1 -0.490 -12.610 -9.393 1.00 0.00 C HETATM 0 H103 DKA A 1 -0.235 -13.652 -9.201 1.00 0.00 H new HETATM 0 H102 DKA A 1 -1.570 -12.482 -9.323 1.00 0.00 H new HETATM 0 H101 DKA A 1 -0.156 -12.333 -10.393 1.00 0.00 H new HETATM 0 H92 DKA A 1 -0.034 -10.673 -8.571 1.00 0.00 H new HETATM 0 H91 DKA A 1 1.280 -11.826 -8.451 1.00 0.00 H new HETATM 0 H82 DKA A 1 -1.306 -12.082 -6.852 1.00 0.00 H new HETATM 0 H81 DKA A 1 0.108 -11.238 -6.253 1.00 0.00 H new HETATM 0 H72 DKA A 1 1.394 -13.221 -6.085 1.00 0.00 H new HETATM 0 H71 DKA A 1 0.394 -14.091 -7.231 1.00 0.00 H new HETATM 0 H62 DKA A 1 -0.417 -15.068 -5.315 1.00 0.00 H new HETATM 0 H61 DKA A 1 -1.487 -13.681 -5.339 1.00 0.00 H new HETATM 0 H52 DKA A 1 1.173 -13.579 -3.866 1.00 0.00 H new HETATM 0 H51 DKA A 1 -0.252 -14.264 -3.109 1.00 0.00 H new HETATM 0 H42 DKA A 1 -1.354 -12.212 -2.971 1.00 0.00 H new HETATM 0 H41 DKA A 1 -0.541 -11.551 -4.376 1.00 0.00 H new HETATM 0 H32 DKA A 1 1.490 -11.135 -3.122 1.00 0.00 H new HETATM 0 H31 DKA A 1 0.921 -12.073 -1.756 1.00 0.00 H new HETATM 0 H22 DKA A 1 -0.989 -10.346 -1.552 1.00 0.00 H new HETATM 0 H21 DKA A 1 -0.095 -9.367 -2.699 1.00 0.00 H new