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= -0.238 X(o=-0.24,f=-0.52) USER MOD Single : A 7 SER OG : rot 73:sc= 1.14 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 30.959 36.652 12.688 1.00 0.00 N HETATM 2 CA DAL A 1 31.662 36.183 11.523 1.00 0.00 C HETATM 3 CB DAL A 1 31.353 34.691 11.568 1.00 0.00 C HETATM 4 C DAL A 1 33.153 36.492 11.476 1.00 0.00 C HETATM 5 O DAL A 1 33.754 36.427 10.412 1.00 0.00 O HETATM 0 HB3 DAL A 1 31.730 34.269 12.500 1.00 0.00 H new HETATM 0 HB2 DAL A 1 30.275 34.541 11.512 1.00 0.00 H new HETATM 0 HB1 DAL A 1 31.833 34.194 10.724 1.00 0.00 H new HETATM 0 HA DAL A 1 31.338 36.689 10.614 1.00 0.00 H new HETATM 0 H DAL A 1 30.441 35.994 13.270 1.00 0.00 H new ATOM 11 N GLN A 2 33.778 36.868 12.586 1.00 0.00 N ATOM 12 CA GLN A 2 35.135 37.398 12.588 1.00 0.00 C ATOM 13 C GLN A 2 36.131 36.250 12.573 1.00 0.00 C ATOM 14 O GLN A 2 35.921 35.248 13.253 1.00 0.00 O ATOM 15 CB GLN A 2 35.364 38.359 13.756 1.00 0.00 C ATOM 16 CG GLN A 2 34.572 39.650 13.644 1.00 0.00 C ATOM 17 CD GLN A 2 34.677 40.450 12.355 1.00 0.00 C ATOM 18 OE1 GLN A 2 34.092 40.140 11.326 1.00 0.00 O ATOM 19 NE2 GLN A 2 35.399 41.566 12.215 1.00 0.00 N ATOM 0 H GLN A 2 33.356 36.813 13.513 1.00 0.00 H new ATOM 0 HA GLN A 2 35.287 37.988 11.684 1.00 0.00 H new ATOM 0 HB2 GLN A 2 35.096 37.858 14.686 1.00 0.00 H new ATOM 0 HB3 GLN A 2 36.426 38.598 13.817 1.00 0.00 H new ATOM 0 HG2 GLN A 2 33.521 39.410 13.802 1.00 0.00 H new ATOM 0 HG3 GLN A 2 34.877 40.300 14.464 1.00 0.00 H new ATOM 0 HE21 GLN A 2 35.934 41.929 13.004 1.00 0.00 H new ATOM 0 HE22 GLN A 2 35.415 42.054 11.320 1.00 0.00 H new HETATM 28 N DPR A 3 37.224 36.278 11.802 1.00 0.00 N HETATM 29 CA DPR A 3 38.136 35.197 11.486 1.00 0.00 C HETATM 30 CB DPR A 3 39.216 35.708 10.550 1.00 0.00 C HETATM 31 CG DPR A 3 39.229 37.208 10.830 1.00 0.00 C HETATM 32 CD DPR A 3 37.825 37.518 11.348 1.00 0.00 C HETATM 33 C DPR A 3 37.488 33.963 10.862 1.00 0.00 C HETATM 34 O DPR A 3 36.609 33.919 10.008 1.00 0.00 O HETATM 0 HG3 DPR A 3 39.989 37.467 11.567 1.00 0.00 H new HETATM 0 HG2 DPR A 3 39.453 37.777 9.928 1.00 0.00 H new HETATM 0 HD3 DPR A 3 37.220 37.967 10.560 1.00 0.00 H new HETATM 0 HD2 DPR A 3 37.872 38.239 12.164 1.00 0.00 H new HETATM 0 HB3 DPR A 3 40.182 35.250 10.760 1.00 0.00 H new HETATM 0 HB2 DPR A 3 38.981 35.494 9.507 1.00 0.00 H new HETATM 0 HA DPR A 3 38.542 34.871 12.444 1.00 0.00 H new HETATM 42 N DCY A 4 37.948 32.826 11.408 1.00 0.00 N HETATM 43 CA DCY A 4 37.246 31.565 11.370 1.00 0.00 C HETATM 44 C DCY A 4 38.245 30.425 11.487 1.00 0.00 C HETATM 45 O DCY A 4 39.329 30.592 12.043 1.00 0.00 O HETATM 46 CB DCY A 4 36.184 31.521 12.475 1.00 0.00 C HETATM 47 SG DCY A 4 34.679 30.576 12.129 1.00 0.00 S HETATM 0 HB3 DCY A 4 36.645 31.108 13.372 1.00 0.00 H new HETATM 0 HB2 DCY A 4 35.895 32.546 12.708 1.00 0.00 H new HETATM 0 HA DCY A 4 36.726 31.455 10.419 1.00 0.00 H new HETATM 0 H DCY A 4 38.964 32.842 11.502 1.00 0.00 H new HETATM 52 N DLY A 5 37.722 29.317 10.933 1.00 0.00 N HETATM 53 CA DLY A 5 38.252 27.991 11.149 1.00 0.00 C HETATM 54 C DLY A 5 38.226 27.665 12.632 1.00 0.00 C HETATM 55 O DLY A 5 37.220 27.586 13.331 1.00 0.00 O HETATM 56 CB DLY A 5 37.506 26.915 10.358 1.00 0.00 C HETATM 57 CG DLY A 5 38.314 25.642 10.177 1.00 0.00 C HETATM 58 CD DLY A 5 37.488 24.557 9.500 1.00 0.00 C HETATM 59 CE DLY A 5 38.197 23.227 9.697 1.00 0.00 C HETATM 60 NZ DLY A 5 37.463 22.083 9.134 1.00 0.00 N HETATM 0 HZ2 DLY A 5 37.849 21.142 9.210 1.00 0.00 H new HETATM 0 HZ1 DLY A 5 36.568 22.231 8.667 1.00 0.00 H new HETATM 0 HG3 DLY A 5 39.201 25.853 9.580 1.00 0.00 H new HETATM 0 HG2 DLY A 5 38.660 25.287 11.148 1.00 0.00 H new HETATM 0 HE3 DLY A 5 39.184 23.278 9.236 1.00 0.00 H new HETATM 0 HE2 DLY A 5 38.351 23.061 10.763 1.00 0.00 H new HETATM 0 HD3 DLY A 5 36.486 24.520 9.927 1.00 0.00 H new HETATM 0 HD2 DLY A 5 37.374 24.773 8.438 1.00 0.00 H new HETATM 0 HB3 DLY A 5 36.574 26.677 10.870 1.00 0.00 H new HETATM 0 HB2 DLY A 5 37.240 27.312 9.378 1.00 0.00 H new HETATM 0 HA DLY A 5 39.279 27.991 10.784 1.00 0.00 H new ATOM 74 N ASP A 6 39.404 27.646 13.259 1.00 0.00 N ATOM 75 CA ASP A 6 39.685 27.316 14.639 1.00 0.00 C ATOM 76 C ASP A 6 39.878 28.618 15.408 1.00 0.00 C ATOM 77 O ASP A 6 39.813 28.571 16.637 1.00 0.00 O ATOM 78 CB ASP A 6 41.030 26.598 14.761 1.00 0.00 C ATOM 79 CG ASP A 6 42.208 27.297 14.105 1.00 0.00 C ATOM 80 OD1 ASP A 6 42.454 26.918 12.944 1.00 0.00 O ATOM 81 OD2 ASP A 6 42.867 28.217 14.652 1.00 0.00 O ATOM 0 H ASP A 6 40.259 27.885 12.757 1.00 0.00 H new ATOM 0 HA ASP A 6 38.867 26.699 15.011 1.00 0.00 H new ATOM 0 HB2 ASP A 6 41.254 26.462 15.819 1.00 0.00 H new ATOM 0 HB3 ASP A 6 40.932 25.604 14.325 1.00 0.00 H new ATOM 86 N SER A 7 40.165 29.748 14.772 1.00 0.00 N ATOM 87 CA SER A 7 40.453 31.018 15.426 1.00 0.00 C ATOM 88 C SER A 7 39.370 31.978 14.948 1.00 0.00 C ATOM 89 O SER A 7 39.389 32.620 13.904 1.00 0.00 O ATOM 90 CB SER A 7 41.799 31.505 14.892 1.00 0.00 C ATOM 91 OG SER A 7 42.831 30.840 15.598 1.00 0.00 O ATOM 0 H SER A 7 40.205 29.807 13.754 1.00 0.00 H new ATOM 0 HA SER A 7 40.480 30.943 16.513 1.00 0.00 H new ATOM 0 HB2 SER A 7 41.879 31.301 13.824 1.00 0.00 H new ATOM 0 HB3 SER A 7 41.888 32.584 15.018 1.00 0.00 H new ATOM 0 HG SER A 7 42.883 29.908 15.300 1.00 0.00 H new HETATM 97 N DTY A 8 38.281 32.071 15.706 1.00 0.00 N HETATM 98 CA DTY A 8 37.350 33.171 15.733 1.00 0.00 C HETATM 99 C DTY A 8 35.912 32.775 16.047 1.00 0.00 C HETATM 100 O DTY A 8 35.705 31.904 16.889 1.00 0.00 O HETATM 101 CB DTY A 8 37.837 34.314 16.621 1.00 0.00 C HETATM 102 CG DTY A 8 38.893 35.223 16.047 1.00 0.00 C HETATM 103 CD1 DTY A 8 40.222 34.780 16.072 1.00 0.00 C HETATM 104 CD2 DTY A 8 38.566 36.390 15.350 1.00 0.00 C HETATM 105 CE1 DTY A 8 41.255 35.495 15.442 1.00 0.00 C HETATM 106 CE2 DTY A 8 39.535 37.111 14.638 1.00 0.00 C HETATM 107 CZ DTY A 8 40.856 36.612 14.686 1.00 0.00 C HETATM 108 OH DTY A 8 41.788 37.379 14.061 1.00 0.00 O HETATM 0 HH DTY A 8 41.343 38.109 13.581 1.00 0.00 H new HETATM 0 HE2 DTY A 8 39.282 38.010 14.076 1.00 0.00 H new HETATM 0 HE1 DTY A 8 42.301 35.202 15.534 1.00 0.00 H new HETATM 0 HD2 DTY A 8 37.536 36.747 15.360 1.00 0.00 H new HETATM 0 HD1 DTY A 8 40.462 33.854 16.595 1.00 0.00 H new HETATM 0 HB3 DTY A 8 36.975 34.924 16.891 1.00 0.00 H new HETATM 0 HB2 DTY A 8 38.225 33.884 17.544 1.00 0.00 H new HETATM 0 HA DTY A 8 37.321 33.537 14.707 1.00 0.00 H new HETATM 0 H DTY A 8 37.955 31.122 15.889 1.00 0.00 H new HETATM 118 N DCY A 9 34.916 33.413 15.427 1.00 0.00 N HETATM 119 CA DCY A 9 33.551 32.968 15.570 1.00 0.00 C HETATM 120 C DCY A 9 32.583 34.139 15.662 1.00 0.00 C HETATM 121 O DCY A 9 31.705 34.253 14.813 1.00 0.00 O HETATM 122 CB DCY A 9 33.157 32.137 14.355 1.00 0.00 C HETATM 123 SG DCY A 9 34.015 30.580 14.055 1.00 0.00 S HETATM 0 HB3 DCY A 9 32.092 31.917 14.436 1.00 0.00 H new HETATM 0 HB2 DCY A 9 33.287 32.762 13.471 1.00 0.00 H new HETATM 0 HA DCY A 9 33.494 32.383 16.488 1.00 0.00 H new HETATM 0 H DCY A 9 35.127 34.411 15.399 1.00 0.00 H new ATOM 128 N PRO A 10 32.649 34.925 16.740 1.00 0.00 N ATOM 129 CA PRO A 10 31.604 35.885 17.004 1.00 0.00 C ATOM 130 C PRO A 10 31.574 36.964 15.924 1.00 0.00 C ATOM 131 O PRO A 10 32.591 37.379 15.373 1.00 0.00 O ATOM 132 CB PRO A 10 31.872 36.463 18.392 1.00 0.00 C ATOM 133 CG PRO A 10 33.259 35.997 18.835 1.00 0.00 C ATOM 134 CD PRO A 10 33.735 35.122 17.679 1.00 0.00 C ATOM 0 HA PRO A 10 30.621 35.416 16.983 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.825 37.552 18.368 1.00 0.00 H new ATOM 0 HB3 PRO A 10 31.113 36.127 19.098 1.00 0.00 H new ATOM 0 HG2 PRO A 10 33.930 36.840 19.002 1.00 0.00 H new ATOM 0 HG3 PRO A 10 33.213 35.436 19.769 1.00 0.00 H new ATOM 0 HD2 PRO A 10 34.581 35.592 17.178 1.00 0.00 H new ATOM 0 HD3 PRO A 10 34.082 34.160 18.056 1.00 0.00 H new HETATM 142 N DSN A 11 30.391 37.285 15.401 1.00 0.00 N HETATM 143 CA DSN A 11 30.140 38.283 14.376 1.00 0.00 C HETATM 144 C DSN A 11 30.727 37.924 13.019 1.00 0.00 C HETATM 145 O DSN A 11 31.091 38.818 12.252 1.00 0.00 O HETATM 146 CB DSN A 11 28.645 38.579 14.282 1.00 0.00 C HETATM 147 OG DSN A 11 28.080 39.051 15.489 1.00 0.00 O HETATM 0 HG DSN A 11 27.124 39.222 15.358 1.00 0.00 H new HETATM 0 HB3 DSN A 11 28.479 39.320 13.500 1.00 0.00 H new HETATM 0 HB2 DSN A 11 28.123 37.672 13.978 1.00 0.00 H new HETATM 0 HA DSN A 11 30.662 39.189 14.684 1.00 0.00 H new TER 153 DSN A 11