USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, 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 1 DAL H : 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 8 DTY H : 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 9 DCY H : 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) USER MOD Single : A 7 SER OG : rot 71:sc= 0.0727 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 31.120 37.108 12.704 1.00 0.00 N HETATM 2 CA DAL A 1 31.656 36.955 11.374 1.00 0.00 C HETATM 3 CB DAL A 1 31.137 35.653 10.768 1.00 0.00 C HETATM 4 C DAL A 1 33.180 37.044 11.408 1.00 0.00 C HETATM 5 O DAL A 1 33.714 37.062 10.307 1.00 0.00 O HETATM 0 HB3 DAL A 1 31.452 34.813 11.387 1.00 0.00 H new HETATM 0 HB2 DAL A 1 30.048 35.682 10.722 1.00 0.00 H new HETATM 0 HB1 DAL A 1 31.540 35.534 9.762 1.00 0.00 H new HETATM 0 HA DAL A 1 31.318 37.766 10.729 1.00 0.00 H new ATOM 11 N GLN A 2 33.808 37.227 12.567 1.00 0.00 N ATOM 12 CA GLN A 2 35.251 37.400 12.620 1.00 0.00 C ATOM 13 C GLN A 2 35.936 36.068 12.345 1.00 0.00 C ATOM 14 O GLN A 2 35.378 35.084 12.830 1.00 0.00 O ATOM 15 CB GLN A 2 35.647 37.935 13.992 1.00 0.00 C ATOM 16 CG GLN A 2 35.478 39.442 14.100 1.00 0.00 C ATOM 17 CD GLN A 2 35.771 40.184 15.401 1.00 0.00 C ATOM 18 OE1 GLN A 2 36.356 39.704 16.370 1.00 0.00 O ATOM 19 NE2 GLN A 2 35.372 41.450 15.512 1.00 0.00 N ATOM 0 H GLN A 2 33.342 37.259 13.474 1.00 0.00 H new ATOM 0 HA GLN A 2 35.566 38.115 11.860 1.00 0.00 H new ATOM 0 HB2 GLN A 2 35.041 37.449 14.757 1.00 0.00 H new ATOM 0 HB3 GLN A 2 36.686 37.674 14.194 1.00 0.00 H new ATOM 0 HG2 GLN A 2 36.109 39.888 13.331 1.00 0.00 H new ATOM 0 HG3 GLN A 2 34.445 39.665 13.833 1.00 0.00 H new ATOM 0 HE21 GLN A 2 34.882 41.900 14.739 1.00 0.00 H new ATOM 0 HE22 GLN A 2 35.557 41.970 16.370 1.00 0.00 H new HETATM 28 N DPR A 3 37.091 35.862 11.712 1.00 0.00 N HETATM 29 CA DPR A 3 37.839 34.622 11.709 1.00 0.00 C HETATM 30 CB DPR A 3 39.192 34.883 11.061 1.00 0.00 C HETATM 31 CG DPR A 3 39.374 36.390 11.264 1.00 0.00 C HETATM 32 CD DPR A 3 37.929 36.875 11.107 1.00 0.00 C HETATM 33 C DPR A 3 37.065 33.458 11.097 1.00 0.00 C HETATM 34 O DPR A 3 36.468 33.634 10.033 1.00 0.00 O HETATM 0 HG3 DPR A 3 39.786 36.629 12.244 1.00 0.00 H new HETATM 0 HG2 DPR A 3 40.041 36.830 10.522 1.00 0.00 H new HETATM 0 HD3 DPR A 3 37.677 37.011 10.055 1.00 0.00 H new HETATM 0 HD2 DPR A 3 37.787 37.839 11.596 1.00 0.00 H new HETATM 0 HB3 DPR A 3 39.987 34.311 11.538 1.00 0.00 H new HETATM 0 HB2 DPR A 3 39.195 34.613 10.005 1.00 0.00 H new HETATM 0 HA DPR A 3 38.007 34.293 12.734 1.00 0.00 H new HETATM 42 N DCY A 4 37.156 32.262 11.681 1.00 0.00 N HETATM 43 CA DCY A 4 36.984 31.024 10.943 1.00 0.00 C HETATM 44 C DCY A 4 38.098 30.065 11.309 1.00 0.00 C HETATM 45 O DCY A 4 38.869 30.338 12.216 1.00 0.00 O HETATM 46 CB DCY A 4 35.585 30.452 11.175 1.00 0.00 C HETATM 47 SG DCY A 4 35.303 29.425 12.627 1.00 0.00 S HETATM 0 HB3 DCY A 4 34.889 31.289 11.222 1.00 0.00 H new HETATM 0 HB2 DCY A 4 35.318 29.864 10.297 1.00 0.00 H new HETATM 0 HA DCY A 4 37.057 31.207 9.871 1.00 0.00 H new HETATM 0 H DCY A 4 37.941 32.368 12.323 1.00 0.00 H new HETATM 52 N DLY A 5 38.227 28.959 10.563 1.00 0.00 N HETATM 53 CA DLY A 5 38.971 27.779 10.963 1.00 0.00 C HETATM 54 C DLY A 5 38.558 27.298 12.351 1.00 0.00 C HETATM 55 O DLY A 5 37.805 26.341 12.541 1.00 0.00 O HETATM 56 CB DLY A 5 38.912 26.772 9.825 1.00 0.00 C HETATM 57 CG DLY A 5 39.581 27.060 8.487 1.00 0.00 C HETATM 58 CD DLY A 5 39.138 25.987 7.489 1.00 0.00 C HETATM 59 CE DLY A 5 40.065 26.018 6.281 1.00 0.00 C HETATM 60 NZ DLY A 5 39.822 27.165 5.400 1.00 0.00 N HETATM 0 HZ2 DLY A 5 40.384 27.289 4.558 1.00 0.00 H new HETATM 0 HZ1 DLY A 5 39.091 27.838 5.629 1.00 0.00 H new HETATM 0 HG3 DLY A 5 39.302 28.051 8.128 1.00 0.00 H new HETATM 0 HG2 DLY A 5 40.666 27.054 8.595 1.00 0.00 H new HETATM 0 HE3 DLY A 5 41.099 26.044 6.624 1.00 0.00 H new HETATM 0 HE2 DLY A 5 39.941 25.097 5.711 1.00 0.00 H new HETATM 0 HD3 DLY A 5 39.164 25.003 7.958 1.00 0.00 H new HETATM 0 HD2 DLY A 5 38.109 26.165 7.178 1.00 0.00 H new HETATM 0 HB3 DLY A 5 39.337 25.841 10.200 1.00 0.00 H new HETATM 0 HB2 DLY A 5 37.858 26.582 9.621 1.00 0.00 H new HETATM 0 HA DLY A 5 40.030 27.991 11.110 1.00 0.00 H new ATOM 74 N ASP A 6 39.272 27.874 13.325 1.00 0.00 N ATOM 75 CA ASP A 6 39.200 27.578 14.739 1.00 0.00 C ATOM 76 C ASP A 6 39.173 28.850 15.575 1.00 0.00 C ATOM 77 O ASP A 6 38.986 28.728 16.790 1.00 0.00 O ATOM 78 CB ASP A 6 40.360 26.666 15.134 1.00 0.00 C ATOM 79 CG ASP A 6 41.767 27.074 14.726 1.00 0.00 C ATOM 80 OD1 ASP A 6 41.911 28.061 13.978 1.00 0.00 O ATOM 81 OD2 ASP A 6 42.671 26.382 15.232 1.00 0.00 O ATOM 0 H ASP A 6 39.955 28.604 13.122 1.00 0.00 H new ATOM 0 HA ASP A 6 38.265 27.055 14.940 1.00 0.00 H new ATOM 0 HB2 ASP A 6 40.346 26.560 16.219 1.00 0.00 H new ATOM 0 HB3 ASP A 6 40.165 25.679 14.715 1.00 0.00 H new ATOM 86 N SER A 7 39.503 30.007 14.994 1.00 0.00 N ATOM 87 CA SER A 7 39.853 31.264 15.630 1.00 0.00 C ATOM 88 C SER A 7 38.992 32.418 15.142 1.00 0.00 C ATOM 89 O SER A 7 38.829 32.580 13.933 1.00 0.00 O ATOM 90 CB SER A 7 41.359 31.487 15.643 1.00 0.00 C ATOM 91 OG SER A 7 42.100 30.416 16.175 1.00 0.00 O ATOM 0 H SER A 7 39.532 30.086 13.978 1.00 0.00 H new ATOM 0 HA SER A 7 39.597 31.208 16.688 1.00 0.00 H new ATOM 0 HB2 SER A 7 41.695 31.674 14.623 1.00 0.00 H new ATOM 0 HB3 SER A 7 41.576 32.386 16.221 1.00 0.00 H new ATOM 0 HG SER A 7 42.080 29.662 15.550 1.00 0.00 H new HETATM 97 N DTY A 8 38.441 33.180 16.090 1.00 0.00 N HETATM 98 CA DTY A 8 37.337 34.082 15.857 1.00 0.00 C HETATM 99 C DTY A 8 35.986 33.498 16.215 1.00 0.00 C HETATM 100 O DTY A 8 35.823 33.024 17.335 1.00 0.00 O HETATM 101 CB DTY A 8 37.559 35.420 16.547 1.00 0.00 C HETATM 102 CG DTY A 8 38.878 36.140 16.330 1.00 0.00 C HETATM 103 CD1 DTY A 8 39.437 36.357 15.064 1.00 0.00 C HETATM 104 CD2 DTY A 8 39.630 36.421 17.480 1.00 0.00 C HETATM 105 CE1 DTY A 8 40.763 36.735 14.878 1.00 0.00 C HETATM 106 CE2 DTY A 8 40.926 36.918 17.315 1.00 0.00 C HETATM 107 CZ DTY A 8 41.507 37.039 16.036 1.00 0.00 C HETATM 108 OH DTY A 8 42.768 37.512 15.810 1.00 0.00 O HETATM 0 HH DTY A 8 43.207 37.696 16.667 1.00 0.00 H new HETATM 0 HE2 DTY A 8 41.499 37.218 18.192 1.00 0.00 H new HETATM 0 HE1 DTY A 8 41.206 36.793 13.884 1.00 0.00 H new HETATM 0 HD2 DTY A 8 39.215 36.256 18.475 1.00 0.00 H new HETATM 0 HD1 DTY A 8 38.805 36.224 14.186 1.00 0.00 H new HETATM 0 HB3 DTY A 8 36.760 36.091 16.232 1.00 0.00 H new HETATM 0 HB2 DTY A 8 37.440 35.263 17.619 1.00 0.00 H new HETATM 0 HA DTY A 8 37.314 34.247 14.780 1.00 0.00 H new HETATM 118 N DCY A 9 35.003 33.452 15.301 1.00 0.00 N HETATM 119 CA DCY A 9 33.868 32.559 15.314 1.00 0.00 C HETATM 120 C DCY A 9 32.496 33.234 15.358 1.00 0.00 C HETATM 121 O DCY A 9 31.883 33.446 14.317 1.00 0.00 O HETATM 122 CB DCY A 9 34.040 31.712 14.055 1.00 0.00 C HETATM 123 SG DCY A 9 35.633 30.838 14.051 1.00 0.00 S HETATM 0 HB3 DCY A 9 33.227 30.989 13.988 1.00 0.00 H new HETATM 0 HB2 DCY A 9 33.972 32.350 13.174 1.00 0.00 H new HETATM 0 HA DCY A 9 33.866 31.980 16.237 1.00 0.00 H new ATOM 128 N PRO A 10 32.165 33.897 16.468 1.00 0.00 N ATOM 129 CA PRO A 10 31.191 34.962 16.547 1.00 0.00 C ATOM 130 C PRO A 10 31.371 36.175 15.649 1.00 0.00 C ATOM 131 O PRO A 10 32.438 36.657 15.273 1.00 0.00 O ATOM 132 CB PRO A 10 31.195 35.400 18.010 1.00 0.00 C ATOM 133 CG PRO A 10 31.745 34.174 18.731 1.00 0.00 C ATOM 134 CD PRO A 10 32.817 33.700 17.753 1.00 0.00 C ATOM 0 HA PRO A 10 30.252 34.551 16.178 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.823 36.277 18.167 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.195 35.658 18.357 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.162 34.425 19.706 1.00 0.00 H new ATOM 0 HG3 PRO A 10 30.978 33.418 18.897 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.734 34.283 17.839 1.00 0.00 H new ATOM 0 HD3 PRO A 10 33.087 32.657 17.918 1.00 0.00 H new HETATM 142 N DSN A 11 30.220 36.809 15.429 1.00 0.00 N HETATM 143 CA DSN A 11 30.020 38.055 14.705 1.00 0.00 C HETATM 144 C DSN A 11 30.245 37.989 13.204 1.00 0.00 C HETATM 145 O DSN A 11 29.644 38.704 12.412 1.00 0.00 O HETATM 146 CB DSN A 11 28.670 38.707 15.009 1.00 0.00 C HETATM 147 OG DSN A 11 28.457 38.924 16.379 1.00 0.00 O HETATM 0 HG DSN A 11 27.581 39.343 16.512 1.00 0.00 H new HETATM 0 HB3 DSN A 11 28.607 39.659 14.483 1.00 0.00 H new HETATM 0 HB2 DSN A 11 27.872 38.074 14.620 1.00 0.00 H new HETATM 0 HA DSN A 11 30.817 38.688 15.095 1.00 0.00 H new TER 153 DSN A 11