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 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 2.183 -9.605 -1.250 1.00 0.00 N ATOM 2 CA TRP A 2 3.287 -9.358 -0.285 1.00 0.00 C ATOM 3 C TRP A 2 3.283 -7.853 0.127 1.00 0.00 C ATOM 4 O TRP A 2 2.568 -7.065 -0.495 1.00 0.00 O ATOM 5 CB TRP A 2 4.650 -9.966 -0.747 1.00 0.00 C ATOM 6 CG TRP A 2 5.348 -10.891 0.266 1.00 0.00 C ATOM 7 CD1 TRP A 2 5.359 -12.303 0.207 1.00 0.00 C ATOM 8 CD2 TRP A 2 6.151 -10.560 1.344 1.00 0.00 C ATOM 9 NE1 TRP A 2 6.156 -12.861 1.224 1.00 0.00 N ATOM 10 CE2 TRP A 2 6.632 -11.764 1.919 1.00 0.00 C ATOM 11 CE3 TRP A 2 6.561 -9.302 1.856 1.00 0.00 C ATOM 12 CZ2 TRP A 2 7.522 -11.717 3.020 1.00 0.00 C ATOM 13 CZ3 TRP A 2 7.441 -9.282 2.940 1.00 0.00 C ATOM 14 CH2 TRP A 2 7.889 -10.471 3.532 1.00 0.00 C ATOM 0 HA TRP A 2 3.114 -9.913 0.637 1.00 0.00 H new ATOM 0 HB2 TRP A 2 4.483 -10.526 -1.667 1.00 0.00 H new ATOM 0 HB3 TRP A 2 5.328 -9.148 -0.990 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.821 -12.883 -0.529 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.340 -13.847 1.407 1.00 0.00 H new ATOM 0 HE3 TRP A 2 6.201 -8.383 1.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 7.909 -12.627 3.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.782 -8.334 3.329 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.530 -10.422 4.400 1.00 0.00 H new HETATM 25 N DSG A 3 3.967 -7.413 1.205 1.00 0.00 N HETATM 26 CA DSG A 3 4.021 -6.006 1.681 1.00 0.00 C HETATM 27 C DSG A 3 2.673 -5.307 2.040 1.00 0.00 C HETATM 28 O DSG A 3 1.618 -5.920 1.863 1.00 0.00 O HETATM 29 CB DSG A 3 5.097 -5.928 2.812 1.00 0.00 C HETATM 30 CG DSG A 3 5.011 -7.007 3.912 1.00 0.00 C HETATM 31 OD1 DSG A 3 6.011 -7.363 4.535 1.00 0.00 O HETATM 32 ND2 DSG A 3 3.832 -7.545 4.181 1.00 0.00 N HETATM 0 HD22 DSG A 3 3.751 -8.260 4.904 1.00 0.00 H new HETATM 0 HD21 DSG A 3 3.005 -7.245 3.665 1.00 0.00 H new HETATM 0 HB3 DSG A 3 6.083 -5.987 2.351 1.00 0.00 H new HETATM 0 HB2 DSG A 3 5.025 -4.949 3.286 1.00 0.00 H new HETATM 0 HA DSG A 3 4.308 -5.398 0.823 1.00 0.00 H new ATOM 39 N ASP A 4 2.625 -4.017 2.434 1.00 0.00 N ATOM 40 CA ASP A 4 1.449 -3.344 3.051 1.00 0.00 C ATOM 41 C ASP A 4 0.409 -3.009 1.939 1.00 0.00 C ATOM 42 O ASP A 4 -0.768 -3.341 2.105 1.00 0.00 O ATOM 43 CB ASP A 4 1.931 -2.115 3.880 1.00 0.00 C ATOM 44 CG ASP A 4 1.336 -1.990 5.291 1.00 0.00 C ATOM 45 OD1 ASP A 4 0.249 -1.388 5.427 1.00 0.00 O ATOM 46 OD2 ASP A 4 1.942 -2.493 6.262 1.00 0.00 O ATOM 0 H ASP A 4 3.424 -3.391 2.331 1.00 0.00 H new ATOM 0 HA ASP A 4 0.937 -3.997 3.757 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.017 -2.161 3.966 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.693 -1.208 3.323 1.00 0.00 H new ATOM 51 N THR A 5 0.737 -2.286 0.848 1.00 0.00 N ATOM 52 CA THR A 5 -0.196 -1.431 0.060 1.00 0.00 C ATOM 53 C THR A 5 -0.052 0.081 0.409 1.00 0.00 C ATOM 54 O THR A 5 -1.053 0.737 0.704 1.00 0.00 O ATOM 55 CB THR A 5 -0.293 -1.822 -1.461 1.00 0.00 C ATOM 56 OG1 THR A 5 -1.623 -1.469 -1.949 1.00 0.00 O ATOM 57 CG2 THR A 5 0.697 -1.101 -2.396 1.00 0.00 C ATOM 0 H THR A 5 1.686 -2.276 0.474 1.00 0.00 H new ATOM 0 HA THR A 5 -1.209 -1.660 0.390 1.00 0.00 H new ATOM 0 HB THR A 5 -0.063 -2.887 -1.489 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.546 -1.443 -3.420 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.529 -0.025 -2.344 1.00 0.00 H new ATOM 0 HG23 THR A 5 1.718 -1.324 -2.086 1.00 0.00 H new ATOM 64 N GLY A 6 1.132 0.717 0.277 1.00 0.00 N ATOM 65 CA GLY A 6 1.517 1.981 0.958 1.00 0.00 C ATOM 66 C GLY A 6 2.631 2.691 0.129 1.00 0.00 C ATOM 67 O GLY A 6 3.784 2.257 0.187 1.00 0.00 O ATOM 0 H GLY A 6 1.873 0.357 -0.325 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.649 2.633 1.058 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.875 1.771 1.966 1.00 0.00 H new HETATM 71 N ORN A 7 2.379 3.791 -0.610 1.00 0.00 N HETATM 72 CA ORN A 7 3.379 4.823 -0.995 1.00 0.00 C HETATM 73 CB ORN A 7 3.160 5.149 -2.500 1.00 0.00 C HETATM 74 CG ORN A 7 1.766 4.852 -3.111 1.00 0.00 C HETATM 75 CD ORN A 7 1.648 3.446 -3.721 1.00 0.00 C HETATM 76 NE ORN A 7 2.348 2.426 -2.924 1.00 0.00 N HETATM 77 C ORN A 7 3.263 6.102 -0.108 1.00 0.00 C HETATM 78 O ORN A 7 2.142 6.505 0.210 1.00 0.00 O HETATM 0 HG3 ORN A 7 1.007 4.968 -2.337 1.00 0.00 H new HETATM 0 HG2 ORN A 7 1.551 5.592 -3.882 1.00 0.00 H new HETATM 0 HE2 ORN A 7 2.343 1.452 -3.225 1.00 0.00 H new HETATM 0 HE1 ORN A 7 2.838 2.694 -2.070 1.00 0.00 H new HETATM 0 HD3 ORN A 7 0.595 3.177 -3.805 1.00 0.00 H new HETATM 0 HD2 ORN A 7 2.056 3.456 -4.732 1.00 0.00 H new HETATM 0 HB3 ORN A 7 3.371 6.208 -2.647 1.00 0.00 H new HETATM 0 HB2 ORN A 7 3.902 4.594 -3.074 1.00 0.00 H new HETATM 0 HA ORN A 7 4.388 4.442 -0.835 1.00 0.00 H new HETATM 0 H ORN A 7 1.718 3.438 -1.302 1.00 0.00 H new ATOM 90 N ASP A 8 4.348 6.781 0.316 1.00 0.00 N ATOM 91 CA ASP A 8 4.403 7.662 1.514 1.00 0.00 C ATOM 92 C ASP A 8 4.222 9.147 1.070 1.00 0.00 C ATOM 93 O ASP A 8 4.829 9.547 0.075 1.00 0.00 O ATOM 94 CB ASP A 8 5.720 7.371 2.293 1.00 0.00 C ATOM 95 CG ASP A 8 5.797 7.942 3.716 1.00 0.00 C ATOM 96 OD1 ASP A 8 4.763 7.998 4.417 1.00 0.00 O ATOM 97 OD2 ASP A 8 6.905 8.343 4.136 1.00 0.00 O ATOM 0 H ASP A 8 5.240 6.734 -0.176 1.00 0.00 H new ATOM 0 HA ASP A 8 3.588 7.459 2.208 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.856 6.291 2.348 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.556 7.769 1.717 1.00 0.00 H new HETATM 102 N DAL A 9 3.341 9.970 1.674 1.00 0.00 N HETATM 103 CA DAL A 9 3.398 11.458 1.655 1.00 0.00 C HETATM 104 CB DAL A 9 4.564 12.189 2.357 1.00 0.00 C HETATM 105 C DAL A 9 1.991 12.113 1.814 1.00 0.00 C HETATM 106 O DAL A 9 1.736 12.721 2.856 1.00 0.00 O HETATM 0 HB3 DAL A 9 4.566 11.937 3.417 1.00 0.00 H new HETATM 0 HB2 DAL A 9 5.509 11.881 1.909 1.00 0.00 H new HETATM 0 HB1 DAL A 9 4.441 13.266 2.241 1.00 0.00 H new HETATM 0 HA DAL A 9 3.730 11.648 0.635 1.00 0.00 H new ATOM 112 N ASP A 10 1.079 12.107 0.820 1.00 0.00 N ATOM 113 CA ASP A 10 -0.393 12.250 0.992 1.00 0.00 C ATOM 114 C ASP A 10 -1.019 10.852 1.284 1.00 0.00 C ATOM 115 O ASP A 10 -1.434 10.607 2.420 1.00 0.00 O ATOM 116 CB ASP A 10 -0.968 12.978 -0.260 1.00 0.00 C ATOM 117 CG ASP A 10 -1.281 12.107 -1.484 1.00 0.00 C ATOM 118 OD1 ASP A 10 -0.392 11.899 -2.340 1.00 0.00 O ATOM 119 OD2 ASP A 10 -2.430 11.623 -1.593 1.00 0.00 O ATOM 0 H ASP A 10 1.349 11.999 -0.158 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.650 12.868 1.853 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.884 13.490 0.036 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.257 13.746 -0.563 1.00 0.00 H new ATOM 124 N GLY A 11 -1.111 9.901 0.332 1.00 0.00 N ATOM 125 CA GLY A 11 -2.038 8.736 0.359 1.00 0.00 C ATOM 126 C GLY A 11 -1.325 7.504 -0.275 1.00 0.00 C ATOM 127 O GLY A 11 -0.523 7.691 -1.194 1.00 0.00 O ATOM 0 H GLY A 11 -0.528 9.917 -0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.333 8.514 1.384 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.950 8.968 -0.192 1.00 0.00 H new HETATM 131 N DSN A 12 -1.593 6.238 0.108 1.00 0.00 N HETATM 132 CA DSN A 12 -2.885 5.755 0.670 1.00 0.00 C HETATM 133 C DSN A 12 -3.224 4.313 0.184 1.00 0.00 C HETATM 134 O DSN A 12 -2.299 3.598 -0.225 1.00 0.00 O HETATM 135 CB DSN A 12 -3.158 6.331 2.087 1.00 0.00 C HETATM 136 OG DSN A 12 -4.013 5.471 2.827 1.00 0.00 O HETATM 0 HG DSN A 12 -4.170 5.852 3.716 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -2.216 6.460 2.619 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -3.613 7.318 2.002 1.00 0.00 H new HETATM 0 HA DSN A 12 -3.788 6.193 0.245 1.00 0.00 H new HETATM 0 H DSN A 12 -1.051 5.638 -0.514 1.00 0.00 H new HETATM 142 N LME A 13 -4.465 3.794 0.236 1.00 0.00 N HETATM 143 CA LME A 13 -4.903 2.436 -0.153 1.00 0.00 C HETATM 144 CB LME A 13 -6.413 2.136 0.280 1.00 0.00 C HETATM 145 C1 LME A 13 -7.095 3.299 1.118 1.00 0.00 C HETATM 146 CG LME A 13 -7.326 1.847 -0.952 1.00 0.00 C HETATM 147 CD LME A 13 -8.079 0.518 -1.027 1.00 0.00 C HETATM 148 OE1 LME A 13 -7.484 -0.500 -1.455 1.00 0.00 O HETATM 149 OE2 LME A 13 -9.281 0.475 -0.678 1.00 0.00 O HETATM 150 C LME A 13 -4.343 1.896 -1.501 1.00 0.00 C HETATM 151 O LME A 13 -4.041 2.698 -2.388 1.00 0.00 O HETATM 0 HG3 LME A 13 -8.065 2.646 -1.007 1.00 0.00 H new HETATM 0 HG2 LME A 13 -6.706 1.924 -1.845 1.00 0.00 H new HETATM 0 HE2 LME A 13 -9.625 -0.435 -0.800 1.00 0.00 H new HETATM 0 HB LME A 13 -6.329 1.256 0.917 1.00 0.00 H new HETATM 0 HA LME A 13 -4.365 1.720 0.468 1.00 0.00 H new HETATM 0 H2 LME A 13 -5.108 4.417 0.724 1.00 0.00 H new HETATM 0 H13 LME A 13 -6.528 3.468 2.034 1.00 0.00 H new HETATM 0 H12 LME A 13 -7.109 4.214 0.526 1.00 0.00 H new HETATM 0 H11 LME A 13 -8.116 3.015 1.371 1.00 0.00 H new HETATM 160 C KYN A 14 -1.978 -0.149 -2.196 1.00 0.00 C HETATM 161 N KYN A 14 -4.242 0.572 -1.747 1.00 0.00 N HETATM 162 C1 KYN A 14 -3.576 -1.831 -4.713 1.00 0.00 C HETATM 163 N1 KYN A 14 -4.201 -2.887 -7.497 1.00 0.00 N HETATM 164 O2 KYN A 14 -3.261 -0.898 -5.456 1.00 0.00 O HETATM 165 CA KYN A 14 -3.399 -0.053 -2.802 1.00 0.00 C HETATM 166 CB KYN A 14 -4.029 -1.387 -3.291 1.00 0.00 C HETATM 167 CG KYN A 14 -3.806 -3.718 -6.530 1.00 0.00 C HETATM 168 CZ KYN A 14 -3.012 -5.607 -4.630 1.00 0.00 C HETATM 169 CD1 KYN A 14 -3.705 -5.072 -6.868 1.00 0.00 C HETATM 170 CD2 KYN A 14 -3.502 -3.283 -5.204 1.00 0.00 C HETATM 171 CE1 KYN A 14 -3.311 -6.005 -5.922 1.00 0.00 C HETATM 172 CE2 KYN A 14 -3.106 -4.268 -4.276 1.00 0.00 C HETATM 173 O KYN A 14 -1.255 0.829 -1.985 1.00 0.00 O HETATM 0 HN1A KYN A 14 -4.292 -1.889 -7.306 1.00 0.00 H new HETATM 0 HZ KYN A 14 -2.703 -6.345 -3.890 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -4.412 -3.250 -8.427 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -2.868 -3.971 -3.255 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -3.236 -7.057 -6.196 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -3.938 -5.395 -7.883 1.00 0.00 H new HETATM 0 HBA KYN A 14 -5.114 -1.286 -3.284 1.00 0.00 H new HETATM 0 HB KYN A 14 -3.778 -2.175 -2.581 1.00 0.00 H new HETATM 0 HA KYN A 14 -3.336 0.531 -3.720 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 0.866 -9.643 -0.965 1.00 0.00 C HETATM 186 O1 DKA A 1 0.510 -10.012 0.157 1.00 0.00 O HETATM 187 C2 DKA A 1 -0.224 -9.373 -2.046 1.00 0.00 C HETATM 188 C3 DKA A 1 -1.679 -9.275 -1.542 1.00 0.00 C HETATM 189 C4 DKA A 1 -2.724 -9.266 -2.678 1.00 0.00 C HETATM 190 C5 DKA A 1 -2.533 -10.405 -3.692 1.00 0.00 C HETATM 191 C6 DKA A 1 -2.518 -11.791 -3.020 1.00 0.00 C HETATM 192 C7 DKA A 1 -2.596 -12.949 -4.034 1.00 0.00 C HETATM 193 C8 DKA A 1 -2.991 -14.288 -3.381 1.00 0.00 C HETATM 194 C9 DKA A 1 -1.906 -14.832 -2.433 1.00 0.00 C HETATM 195 C10 DKA A 1 -0.891 -15.734 -3.147 1.00 0.00 C HETATM 0 H103 DKA A 1 -1.408 -16.587 -3.586 1.00 0.00 H new HETATM 0 H102 DKA A 1 -0.392 -15.168 -3.934 1.00 0.00 H new HETATM 0 H101 DKA A 1 -0.151 -16.088 -2.429 1.00 0.00 H new HETATM 0 H92 DKA A 1 -1.381 -13.996 -1.972 1.00 0.00 H new HETATM 0 H91 DKA A 1 -2.381 -15.393 -1.628 1.00 0.00 H new HETATM 0 H82 DKA A 1 -3.920 -14.156 -2.826 1.00 0.00 H new HETATM 0 H81 DKA A 1 -3.188 -15.024 -4.161 1.00 0.00 H new HETATM 0 H72 DKA A 1 -3.321 -12.700 -4.809 1.00 0.00 H new HETATM 0 H71 DKA A 1 -1.630 -13.061 -4.526 1.00 0.00 H new HETATM 0 H62 DKA A 1 -1.608 -11.893 -2.429 1.00 0.00 H new HETATM 0 H61 DKA A 1 -3.357 -11.863 -2.328 1.00 0.00 H new HETATM 0 H52 DKA A 1 -3.335 -10.370 -4.429 1.00 0.00 H new HETATM 0 H51 DKA A 1 -1.598 -10.255 -4.231 1.00 0.00 H new HETATM 0 H42 DKA A 1 -3.721 -9.339 -2.245 1.00 0.00 H new HETATM 0 H41 DKA A 1 -2.673 -8.311 -3.201 1.00 0.00 H new HETATM 0 H32 DKA A 1 -1.883 -10.115 -0.878 1.00 0.00 H new HETATM 0 H31 DKA A 1 -1.790 -8.367 -0.950 1.00 0.00 H new HETATM 0 H22 DKA A 1 0.024 -8.443 -2.557 1.00 0.00 H new HETATM 0 H21 DKA A 1 -0.173 -10.168 -2.789 1.00 0.00 H new