USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, 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 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 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=-0.22) 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 30.938 37.054 12.867 1.00 0.00 N HETATM 2 CA DAL A 1 31.378 36.783 11.509 1.00 0.00 C HETATM 3 CB DAL A 1 30.941 35.345 11.230 1.00 0.00 C HETATM 4 C DAL A 1 32.872 37.037 11.431 1.00 0.00 C HETATM 5 O DAL A 1 33.341 37.309 10.319 1.00 0.00 O HETATM 0 HB3 DAL A 1 31.415 34.675 11.947 1.00 0.00 H new HETATM 0 HB2 DAL A 1 29.858 35.269 11.324 1.00 0.00 H new HETATM 0 HB1 DAL A 1 31.238 35.064 10.220 1.00 0.00 H new HETATM 0 HA DAL A 1 30.945 37.425 10.742 1.00 0.00 H new HETATM 0 H DAL A 1 30.450 36.333 13.399 1.00 0.00 H new ATOM 11 N GLN A 2 33.669 36.871 12.488 1.00 0.00 N ATOM 12 CA GLN A 2 35.059 37.283 12.560 1.00 0.00 C ATOM 13 C GLN A 2 35.955 36.105 12.222 1.00 0.00 C ATOM 14 O GLN A 2 35.887 35.127 12.968 1.00 0.00 O ATOM 15 CB GLN A 2 35.317 37.771 13.993 1.00 0.00 C ATOM 16 CG GLN A 2 34.652 39.079 14.406 1.00 0.00 C ATOM 17 CD GLN A 2 35.035 39.638 15.765 1.00 0.00 C ATOM 18 OE1 GLN A 2 35.698 39.005 16.580 1.00 0.00 O ATOM 19 NE2 GLN A 2 34.724 40.885 16.140 1.00 0.00 N ATOM 0 H GLN A 2 33.345 36.428 13.347 1.00 0.00 H new ATOM 0 HA GLN A 2 35.273 38.081 11.849 1.00 0.00 H new ATOM 0 HB2 GLN A 2 34.989 36.992 14.681 1.00 0.00 H new ATOM 0 HB3 GLN A 2 36.393 37.881 14.125 1.00 0.00 H new ATOM 0 HG2 GLN A 2 34.882 39.831 13.651 1.00 0.00 H new ATOM 0 HG3 GLN A 2 33.572 38.932 14.390 1.00 0.00 H new ATOM 0 HE21 GLN A 2 34.174 41.481 15.521 1.00 0.00 H new ATOM 0 HE22 GLN A 2 35.037 41.239 17.044 1.00 0.00 H new HETATM 28 N DPR A 3 36.914 36.147 11.299 1.00 0.00 N HETATM 29 CA DPR A 3 37.848 35.063 11.057 1.00 0.00 C HETATM 30 CB DPR A 3 38.786 35.552 9.951 1.00 0.00 C HETATM 31 CG DPR A 3 38.044 36.657 9.212 1.00 0.00 C HETATM 32 CD DPR A 3 37.140 37.189 10.321 1.00 0.00 C HETATM 33 C DPR A 3 37.167 33.746 10.720 1.00 0.00 C HETATM 34 O DPR A 3 36.012 33.672 10.306 1.00 0.00 O HETATM 0 HG3 DPR A 3 38.719 37.422 8.827 1.00 0.00 H new HETATM 0 HG2 DPR A 3 37.476 36.277 8.363 1.00 0.00 H new HETATM 0 HD3 DPR A 3 36.190 37.522 9.902 1.00 0.00 H new HETATM 0 HD2 DPR A 3 37.600 38.055 10.796 1.00 0.00 H new HETATM 0 HB3 DPR A 3 39.720 35.926 10.371 1.00 0.00 H new HETATM 0 HB2 DPR A 3 39.045 34.738 9.274 1.00 0.00 H new HETATM 0 HA DPR A 3 38.406 34.829 11.964 1.00 0.00 H new HETATM 42 N DCY A 4 37.824 32.637 11.043 1.00 0.00 N HETATM 43 CA DCY A 4 37.202 31.322 10.986 1.00 0.00 C HETATM 44 C DCY A 4 38.303 30.283 11.075 1.00 0.00 C HETATM 45 O DCY A 4 39.474 30.622 11.196 1.00 0.00 O HETATM 46 CB DCY A 4 36.179 31.206 12.115 1.00 0.00 C HETATM 47 SG DCY A 4 34.647 30.262 11.882 1.00 0.00 S HETATM 0 HB3 DCY A 4 36.695 30.774 12.972 1.00 0.00 H new HETATM 0 HB2 DCY A 4 35.892 32.220 12.393 1.00 0.00 H new HETATM 0 HA DCY A 4 36.662 31.163 10.052 1.00 0.00 H new HETATM 0 H DCY A 4 38.837 32.719 11.129 1.00 0.00 H new HETATM 52 N DLY A 5 37.914 29.017 10.916 1.00 0.00 N HETATM 53 CA DLY A 5 38.791 27.966 11.408 1.00 0.00 C HETATM 54 C DLY A 5 38.935 27.966 12.923 1.00 0.00 C HETATM 55 O DLY A 5 37.907 28.011 13.599 1.00 0.00 O HETATM 56 CB DLY A 5 38.335 26.625 10.832 1.00 0.00 C HETATM 57 CG DLY A 5 39.338 25.572 11.290 1.00 0.00 C HETATM 58 CD DLY A 5 38.978 24.203 10.705 1.00 0.00 C HETATM 59 CE DLY A 5 39.981 23.121 11.076 1.00 0.00 C HETATM 60 NZ DLY A 5 39.941 22.795 12.517 1.00 0.00 N HETATM 0 HZ2 DLY A 5 40.566 22.083 12.896 1.00 0.00 H new HETATM 0 HZ1 DLY A 5 39.289 23.281 13.132 1.00 0.00 H new HETATM 0 HG3 DLY A 5 40.342 25.856 10.976 1.00 0.00 H new HETATM 0 HG2 DLY A 5 39.347 25.518 12.379 1.00 0.00 H new HETATM 0 HE3 DLY A 5 39.774 22.222 10.496 1.00 0.00 H new HETATM 0 HE2 DLY A 5 40.985 23.450 10.807 1.00 0.00 H new HETATM 0 HD3 DLY A 5 37.989 23.911 11.057 1.00 0.00 H new HETATM 0 HD2 DLY A 5 38.919 24.281 9.619 1.00 0.00 H new HETATM 0 HB3 DLY A 5 37.332 26.378 11.180 1.00 0.00 H new HETATM 0 HB2 DLY A 5 38.293 26.668 9.744 1.00 0.00 H new HETATM 0 HA DLY A 5 39.804 28.160 11.056 1.00 0.00 H new ATOM 74 N ASP A 6 40.156 27.699 13.378 1.00 0.00 N ATOM 75 CA ASP A 6 40.424 27.332 14.758 1.00 0.00 C ATOM 76 C ASP A 6 40.020 28.444 15.710 1.00 0.00 C ATOM 77 O ASP A 6 39.485 28.190 16.786 1.00 0.00 O ATOM 78 CB ASP A 6 41.830 26.763 14.967 1.00 0.00 C ATOM 79 CG ASP A 6 42.305 25.587 14.134 1.00 0.00 C ATOM 80 OD1 ASP A 6 42.045 24.436 14.549 1.00 0.00 O ATOM 81 OD2 ASP A 6 42.997 25.785 13.109 1.00 0.00 O ATOM 0 H ASP A 6 40.990 27.733 12.792 1.00 0.00 H new ATOM 0 HA ASP A 6 39.781 26.490 15.014 1.00 0.00 H new ATOM 0 HB2 ASP A 6 42.536 27.578 14.809 1.00 0.00 H new ATOM 0 HB3 ASP A 6 41.909 26.471 16.014 1.00 0.00 H new ATOM 86 N SER A 7 40.363 29.681 15.335 1.00 0.00 N ATOM 87 CA SER A 7 39.886 30.823 16.093 1.00 0.00 C ATOM 88 C SER A 7 39.071 31.773 15.236 1.00 0.00 C ATOM 89 O SER A 7 39.343 32.026 14.060 1.00 0.00 O ATOM 90 CB SER A 7 41.032 31.498 16.846 1.00 0.00 C ATOM 91 OG SER A 7 41.989 30.524 17.220 1.00 0.00 O ATOM 0 H SER A 7 40.952 29.905 14.533 1.00 0.00 H new ATOM 0 HA SER A 7 39.193 30.463 16.854 1.00 0.00 H new ATOM 0 HB2 SER A 7 41.497 32.258 16.217 1.00 0.00 H new ATOM 0 HB3 SER A 7 40.650 32.007 17.731 1.00 0.00 H new ATOM 0 HG SER A 7 42.725 30.956 17.701 1.00 0.00 H new HETATM 97 N DTY A 8 38.028 32.261 15.919 1.00 0.00 N HETATM 98 CA DTY A 8 36.982 33.123 15.410 1.00 0.00 C HETATM 99 C DTY A 8 35.553 32.627 15.475 1.00 0.00 C HETATM 100 O DTY A 8 35.301 31.610 16.121 1.00 0.00 O HETATM 101 CB DTY A 8 37.175 34.456 16.136 1.00 0.00 C HETATM 102 CG DTY A 8 38.513 35.154 16.110 1.00 0.00 C HETATM 103 CD1 DTY A 8 38.877 35.845 14.951 1.00 0.00 C HETATM 104 CD2 DTY A 8 39.442 35.138 17.164 1.00 0.00 C HETATM 105 CE1 DTY A 8 40.104 36.490 14.769 1.00 0.00 C HETATM 106 CE2 DTY A 8 40.699 35.739 17.017 1.00 0.00 C HETATM 107 CZ DTY A 8 41.016 36.444 15.848 1.00 0.00 C HETATM 108 OH DTY A 8 42.197 37.123 15.894 1.00 0.00 O HETATM 0 HH DTY A 8 42.651 36.933 16.741 1.00 0.00 H new HETATM 0 HE2 DTY A 8 41.435 35.658 17.817 1.00 0.00 H new HETATM 0 HE1 DTY A 8 40.346 37.004 13.839 1.00 0.00 H new HETATM 0 HD2 DTY A 8 39.182 34.653 18.105 1.00 0.00 H new HETATM 0 HD1 DTY A 8 38.156 35.884 14.134 1.00 0.00 H new HETATM 0 HB3 DTY A 8 36.441 35.152 15.731 1.00 0.00 H new HETATM 0 HB2 DTY A 8 36.917 34.293 17.182 1.00 0.00 H new HETATM 0 HA DTY A 8 37.101 33.187 14.328 1.00 0.00 H new HETATM 118 N DCY A 9 34.574 33.318 14.866 1.00 0.00 N HETATM 119 CA DCY A 9 33.203 32.868 14.898 1.00 0.00 C HETATM 120 C DCY A 9 32.204 33.991 15.159 1.00 0.00 C HETATM 121 O DCY A 9 31.864 34.712 14.234 1.00 0.00 O HETATM 122 CB DCY A 9 32.968 32.101 13.592 1.00 0.00 C HETATM 123 SG DCY A 9 33.683 30.442 13.666 1.00 0.00 S HETATM 0 HB3 DCY A 9 31.898 32.030 13.397 1.00 0.00 H new HETATM 0 HB2 DCY A 9 33.407 32.652 12.760 1.00 0.00 H new HETATM 0 HA DCY A 9 33.032 32.207 15.747 1.00 0.00 H new HETATM 0 H DCY A 9 34.791 34.304 15.011 1.00 0.00 H new ATOM 128 N PRO A 10 31.799 34.224 16.407 1.00 0.00 N ATOM 129 CA PRO A 10 30.838 35.224 16.834 1.00 0.00 C ATOM 130 C PRO A 10 31.185 36.588 16.263 1.00 0.00 C ATOM 131 O PRO A 10 32.345 36.994 16.362 1.00 0.00 O ATOM 132 CB PRO A 10 30.814 35.255 18.363 1.00 0.00 C ATOM 133 CG PRO A 10 32.132 34.581 18.709 1.00 0.00 C ATOM 134 CD PRO A 10 32.404 33.612 17.567 1.00 0.00 C ATOM 0 HA PRO A 10 29.847 34.964 16.461 1.00 0.00 H new ATOM 0 HB2 PRO A 10 30.761 36.272 18.750 1.00 0.00 H new ATOM 0 HB3 PRO A 10 29.959 34.714 18.769 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.934 35.313 18.803 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.066 34.056 19.662 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.474 33.463 17.422 1.00 0.00 H new ATOM 0 HD3 PRO A 10 31.970 32.633 17.768 1.00 0.00 H new HETATM 142 N DSN A 11 30.252 37.275 15.614 1.00 0.00 N HETATM 143 CA DSN A 11 30.560 38.492 14.887 1.00 0.00 C HETATM 144 C DSN A 11 31.091 38.221 13.484 1.00 0.00 C HETATM 145 O DSN A 11 31.651 39.145 12.902 1.00 0.00 O HETATM 146 CB DSN A 11 29.367 39.428 14.695 1.00 0.00 C HETATM 147 OG DSN A 11 28.960 39.757 16.004 1.00 0.00 O HETATM 0 HG DSN A 11 28.191 40.363 15.965 1.00 0.00 H new HETATM 0 HB3 DSN A 11 29.648 40.318 14.132 1.00 0.00 H new HETATM 0 HB2 DSN A 11 28.565 38.940 14.141 1.00 0.00 H new HETATM 0 HA DSN A 11 31.311 38.963 15.522 1.00 0.00 H new TER 153 DSN A 11