USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 hydrogens (47 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 1 DAL H2 : A 1 DAL N : A 11 DSN C :(H bumps) USER MOD NoAdj-H: A 3 DPR H : A 3 DPR N : A 2 GLN C :(H bumps) USER MOD NoAdj-H: A 4 DCY H2 : A 4 DCY N : A 3 DPR C :(H bumps) USER MOD NoAdj-H: A 5 DLY H2 : A 5 DLY N : A 4 DCY C :(H bumps) USER MOD NoAdj-H: A 5 DLY H : A 5 DLY N : A 4 DCY C :(H bumps) USER MOD NoAdj-H: A 8 DTY H2 : A 8 DTY N : A 7 SER C :(H bumps) USER MOD NoAdj-H: A 9 DCY H2 : A 9 DCY N : A 8 DTY C :(H bumps) USER MOD NoAdj-H: A 11 DSN H2 : A 11 DSN N : A 10 PRO C :(H bumps) USER MOD NoAdj-H: A 11 DSN H : A 11 DSN N : A 10 PRO C :(H bumps) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 DTY OH : rot 180:sc= 0 USER MOD Single : A 11 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 31.037 36.936 12.539 1.00 0.00 N HETATM 2 CA DAL A 1 31.771 36.428 11.389 1.00 0.00 C HETATM 3 CB DAL A 1 31.482 34.941 11.260 1.00 0.00 C HETATM 4 C DAL A 1 33.259 36.745 11.417 1.00 0.00 C HETATM 5 O DAL A 1 33.840 37.077 10.391 1.00 0.00 O HETATM 0 HB3 DAL A 1 31.804 34.428 12.166 1.00 0.00 H new HETATM 0 HB2 DAL A 1 30.412 34.789 11.118 1.00 0.00 H new HETATM 0 HB1 DAL A 1 32.022 34.538 10.403 1.00 0.00 H new HETATM 0 HA DAL A 1 31.421 36.947 10.497 1.00 0.00 H new HETATM 0 H DAL A 1 30.457 36.306 13.093 1.00 0.00 H new ATOM 11 N GLN A 2 33.810 36.704 12.635 1.00 0.00 N ATOM 12 CA GLN A 2 35.139 37.176 12.993 1.00 0.00 C ATOM 13 C GLN A 2 36.101 36.024 12.727 1.00 0.00 C ATOM 14 O GLN A 2 36.021 35.086 13.521 1.00 0.00 O ATOM 15 CB GLN A 2 35.150 37.905 14.335 1.00 0.00 C ATOM 16 CG GLN A 2 34.621 39.323 14.160 1.00 0.00 C ATOM 17 CD GLN A 2 34.407 40.011 15.504 1.00 0.00 C ATOM 18 OE1 GLN A 2 33.307 40.193 16.035 1.00 0.00 O ATOM 19 NE2 GLN A 2 35.528 40.342 16.132 1.00 0.00 N ATOM 0 H GLN A 2 33.309 36.319 13.435 1.00 0.00 H new ATOM 0 HA GLN A 2 35.511 37.992 12.373 1.00 0.00 H new ATOM 0 HB2 GLN A 2 34.537 37.365 15.057 1.00 0.00 H new ATOM 0 HB3 GLN A 2 36.163 37.933 14.735 1.00 0.00 H new ATOM 0 HG2 GLN A 2 35.323 39.903 13.561 1.00 0.00 H new ATOM 0 HG3 GLN A 2 33.680 39.296 13.610 1.00 0.00 H new ATOM 0 HE21 GLN A 2 36.430 40.186 15.682 1.00 0.00 H new ATOM 0 HE22 GLN A 2 35.488 40.752 17.065 1.00 0.00 H new HETATM 28 N DPR A 3 37.011 36.105 11.757 1.00 0.00 N HETATM 29 CA DPR A 3 37.957 35.077 11.389 1.00 0.00 C HETATM 30 CB DPR A 3 38.884 35.667 10.331 1.00 0.00 C HETATM 31 CG DPR A 3 38.725 37.172 10.521 1.00 0.00 C HETATM 32 CD DPR A 3 37.250 37.260 10.918 1.00 0.00 C HETATM 33 C DPR A 3 37.294 33.776 10.956 1.00 0.00 C HETATM 34 O DPR A 3 36.556 33.758 9.976 1.00 0.00 O HETATM 0 HG3 DPR A 3 39.385 37.562 11.296 1.00 0.00 H new HETATM 0 HG2 DPR A 3 38.941 37.728 9.609 1.00 0.00 H new HETATM 0 HD3 DPR A 3 36.605 37.248 10.040 1.00 0.00 H new HETATM 0 HD2 DPR A 3 37.042 38.186 11.454 1.00 0.00 H new HETATM 0 HB3 DPR A 3 39.916 35.350 10.480 1.00 0.00 H new HETATM 0 HB2 DPR A 3 38.597 35.356 9.327 1.00 0.00 H new HETATM 0 HA DPR A 3 38.539 34.782 12.262 1.00 0.00 H new HETATM 42 N DCY A 4 37.688 32.699 11.625 1.00 0.00 N HETATM 43 CA DCY A 4 36.976 31.444 11.558 1.00 0.00 C HETATM 44 C DCY A 4 37.930 30.256 11.519 1.00 0.00 C HETATM 45 O DCY A 4 39.045 30.416 12.002 1.00 0.00 O HETATM 46 CB DCY A 4 36.139 31.345 12.827 1.00 0.00 C HETATM 47 SG DCY A 4 34.770 30.183 12.586 1.00 0.00 S HETATM 0 HB3 DCY A 4 36.763 31.016 13.658 1.00 0.00 H new HETATM 0 HB2 DCY A 4 35.749 32.328 13.091 1.00 0.00 H new HETATM 0 HA DCY A 4 36.371 31.418 10.651 1.00 0.00 H new HETATM 0 H DCY A 4 38.708 32.707 11.641 1.00 0.00 H new HETATM 52 N DLY A 5 37.586 29.081 10.993 1.00 0.00 N HETATM 53 CA DLY A 5 38.344 27.852 11.169 1.00 0.00 C HETATM 54 C DLY A 5 38.550 27.702 12.662 1.00 0.00 C HETATM 55 O DLY A 5 37.678 27.769 13.530 1.00 0.00 O HETATM 56 CB DLY A 5 37.462 26.731 10.608 1.00 0.00 C HETATM 57 CG DLY A 5 38.192 25.426 10.880 1.00 0.00 C HETATM 58 CD DLY A 5 37.457 24.276 10.203 1.00 0.00 C HETATM 59 CE DLY A 5 38.003 22.905 10.611 1.00 0.00 C HETATM 60 NZ DLY A 5 36.933 21.903 10.800 1.00 0.00 N HETATM 0 HZ2 DLY A 5 37.170 20.949 11.073 1.00 0.00 H new HETATM 0 HZ1 DLY A 5 35.958 22.165 10.657 1.00 0.00 H new HETATM 0 HG3 DLY A 5 39.215 25.486 10.508 1.00 0.00 H new HETATM 0 HG2 DLY A 5 38.253 25.249 11.954 1.00 0.00 H new HETATM 0 HE3 DLY A 5 38.696 22.552 9.848 1.00 0.00 H new HETATM 0 HE2 DLY A 5 38.571 23.004 11.536 1.00 0.00 H new HETATM 0 HD3 DLY A 5 36.397 24.330 10.453 1.00 0.00 H new HETATM 0 HD2 DLY A 5 37.535 24.387 9.121 1.00 0.00 H new HETATM 0 HB3 DLY A 5 36.482 26.733 11.085 1.00 0.00 H new HETATM 0 HB2 DLY A 5 37.296 26.867 9.539 1.00 0.00 H new HETATM 0 HA DLY A 5 39.311 27.837 10.667 1.00 0.00 H new ATOM 74 N ASP A 6 39.828 27.552 13.023 1.00 0.00 N ATOM 75 CA ASP A 6 40.240 27.305 14.388 1.00 0.00 C ATOM 76 C ASP A 6 40.254 28.561 15.250 1.00 0.00 C ATOM 77 O ASP A 6 40.292 28.451 16.477 1.00 0.00 O ATOM 78 CB ASP A 6 41.508 26.486 14.589 1.00 0.00 C ATOM 79 CG ASP A 6 41.558 25.329 13.613 1.00 0.00 C ATOM 80 OD1 ASP A 6 41.129 24.209 13.962 1.00 0.00 O ATOM 81 OD2 ASP A 6 42.095 25.386 12.483 1.00 0.00 O ATOM 0 H ASP A 6 40.604 27.601 12.363 1.00 0.00 H new ATOM 0 HA ASP A 6 39.442 26.650 14.739 1.00 0.00 H new ATOM 0 HB2 ASP A 6 42.383 27.122 14.452 1.00 0.00 H new ATOM 0 HB3 ASP A 6 41.545 26.108 15.611 1.00 0.00 H new ATOM 86 N SER A 7 40.176 29.785 14.724 1.00 0.00 N ATOM 87 CA SER A 7 40.328 31.068 15.391 1.00 0.00 C ATOM 88 C SER A 7 39.139 31.949 15.033 1.00 0.00 C ATOM 89 O SER A 7 39.214 32.628 14.014 1.00 0.00 O ATOM 90 CB SER A 7 41.686 31.652 15.020 1.00 0.00 C ATOM 91 OG SER A 7 42.683 30.740 15.439 1.00 0.00 O ATOM 0 H SER A 7 39.987 29.908 13.729 1.00 0.00 H new ATOM 0 HA SER A 7 40.322 30.976 16.477 1.00 0.00 H new ATOM 0 HB2 SER A 7 41.749 31.818 13.944 1.00 0.00 H new ATOM 0 HB3 SER A 7 41.829 32.620 15.500 1.00 0.00 H new ATOM 0 HG SER A 7 43.567 31.094 15.209 1.00 0.00 H new HETATM 97 N DTY A 8 38.157 32.159 15.916 1.00 0.00 N HETATM 98 CA DTY A 8 37.213 33.243 15.793 1.00 0.00 C HETATM 99 C DTY A 8 35.838 32.761 16.251 1.00 0.00 C HETATM 100 O DTY A 8 35.688 32.057 17.241 1.00 0.00 O HETATM 101 CB DTY A 8 37.671 34.461 16.583 1.00 0.00 C HETATM 102 CG DTY A 8 39.062 34.961 16.275 1.00 0.00 C HETATM 103 CD1 DTY A 8 39.193 35.997 15.332 1.00 0.00 C HETATM 104 CD2 DTY A 8 40.179 34.427 16.927 1.00 0.00 C HETATM 105 CE1 DTY A 8 40.486 36.306 14.919 1.00 0.00 C HETATM 106 CE2 DTY A 8 41.478 34.836 16.607 1.00 0.00 C HETATM 107 CZ DTY A 8 41.613 35.715 15.518 1.00 0.00 C HETATM 108 OH DTY A 8 42.866 36.143 15.189 1.00 0.00 O HETATM 0 HH DTY A 8 43.530 35.630 15.695 1.00 0.00 H new HETATM 0 HE2 DTY A 8 42.343 34.490 17.174 1.00 0.00 H new HETATM 0 HE1 DTY A 8 40.629 37.024 14.111 1.00 0.00 H new HETATM 0 HD2 DTY A 8 40.034 33.675 17.702 1.00 0.00 H new HETATM 0 HD1 DTY A 8 38.325 36.531 14.944 1.00 0.00 H new HETATM 0 HB3 DTY A 8 36.966 35.273 16.404 1.00 0.00 H new HETATM 0 HB2 DTY A 8 37.618 34.222 17.645 1.00 0.00 H new HETATM 0 HA DTY A 8 37.150 33.551 14.749 1.00 0.00 H new HETATM 0 H DTY A 8 37.849 31.252 16.266 1.00 0.00 H new HETATM 118 N DCY A 9 34.855 33.264 15.503 1.00 0.00 N HETATM 119 CA DCY A 9 33.462 32.892 15.636 1.00 0.00 C HETATM 120 C DCY A 9 32.496 34.063 15.561 1.00 0.00 C HETATM 121 O DCY A 9 32.628 34.679 14.501 1.00 0.00 O HETATM 122 CB DCY A 9 33.096 31.952 14.493 1.00 0.00 C HETATM 123 SG DCY A 9 33.941 30.351 14.441 1.00 0.00 S HETATM 0 HB3 DCY A 9 32.023 31.767 14.537 1.00 0.00 H new HETATM 0 HB2 DCY A 9 33.292 32.469 13.554 1.00 0.00 H new HETATM 0 HA DCY A 9 33.366 32.437 16.622 1.00 0.00 H new HETATM 0 H DCY A 9 35.111 34.243 15.372 1.00 0.00 H new ATOM 128 N PRO A 10 31.675 34.395 16.550 1.00 0.00 N ATOM 129 CA PRO A 10 30.609 35.377 16.448 1.00 0.00 C ATOM 130 C PRO A 10 30.938 36.743 15.860 1.00 0.00 C ATOM 131 O PRO A 10 31.908 37.438 16.169 1.00 0.00 O ATOM 132 CB PRO A 10 30.071 35.533 17.865 1.00 0.00 C ATOM 133 CG PRO A 10 30.440 34.207 18.535 1.00 0.00 C ATOM 134 CD PRO A 10 31.766 33.813 17.877 1.00 0.00 C ATOM 0 HA PRO A 10 29.898 34.992 15.717 1.00 0.00 H new ATOM 0 HB2 PRO A 10 30.526 36.381 18.376 1.00 0.00 H new ATOM 0 HB3 PRO A 10 28.994 35.699 17.869 1.00 0.00 H new ATOM 0 HG2 PRO A 10 30.549 34.322 19.613 1.00 0.00 H new ATOM 0 HG3 PRO A 10 29.673 33.450 18.371 1.00 0.00 H new ATOM 0 HD2 PRO A 10 32.620 34.206 18.429 1.00 0.00 H new ATOM 0 HD3 PRO A 10 31.885 32.730 17.833 1.00 0.00 H new HETATM 142 N DSN A 11 30.023 37.185 15.013 1.00 0.00 N HETATM 143 CA DSN A 11 30.130 38.417 14.248 1.00 0.00 C HETATM 144 C DSN A 11 30.753 38.195 12.886 1.00 0.00 C HETATM 145 O DSN A 11 31.080 39.119 12.147 1.00 0.00 O HETATM 146 CB DSN A 11 28.710 38.908 13.975 1.00 0.00 C HETATM 147 OG DSN A 11 28.095 38.029 13.071 1.00 0.00 O HETATM 0 HG DSN A 11 27.181 38.333 12.889 1.00 0.00 H new HETATM 0 HB3 DSN A 11 28.141 38.954 14.904 1.00 0.00 H new HETATM 0 HB2 DSN A 11 28.732 39.918 13.565 1.00 0.00 H new HETATM 0 HA DSN A 11 30.743 39.113 14.820 1.00 0.00 H new TER 153 DSN A 11