USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, 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 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=-0.45) USER MOD Single : A 7 SER OG : rot 3:sc= 0.672 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 30.799 36.494 12.737 1.00 0.00 N HETATM 2 CA DAL A 1 31.315 36.166 11.425 1.00 0.00 C HETATM 3 CB DAL A 1 31.164 34.647 11.288 1.00 0.00 C HETATM 4 C DAL A 1 32.800 36.457 11.273 1.00 0.00 C HETATM 5 O DAL A 1 33.403 36.229 10.226 1.00 0.00 O HETATM 0 HB3 DAL A 1 31.735 34.152 12.073 1.00 0.00 H new HETATM 0 HB2 DAL A 1 30.112 34.376 11.379 1.00 0.00 H new HETATM 0 HB1 DAL A 1 31.537 34.331 10.314 1.00 0.00 H new HETATM 0 HA DAL A 1 30.777 36.758 10.685 1.00 0.00 H new HETATM 0 H DAL A 1 30.438 35.756 13.342 1.00 0.00 H new ATOM 11 N GLN A 2 33.429 36.997 12.323 1.00 0.00 N ATOM 12 CA GLN A 2 34.815 37.418 12.168 1.00 0.00 C ATOM 13 C GLN A 2 35.804 36.260 12.216 1.00 0.00 C ATOM 14 O GLN A 2 35.557 35.270 12.895 1.00 0.00 O ATOM 15 CB GLN A 2 35.179 38.416 13.255 1.00 0.00 C ATOM 16 CG GLN A 2 34.509 39.786 13.198 1.00 0.00 C ATOM 17 CD GLN A 2 35.094 40.782 14.192 1.00 0.00 C ATOM 18 OE1 GLN A 2 35.764 40.426 15.153 1.00 0.00 O ATOM 19 NE2 GLN A 2 34.799 42.084 14.060 1.00 0.00 N ATOM 0 H GLN A 2 33.020 37.146 13.246 1.00 0.00 H new ATOM 0 HA GLN A 2 34.888 37.872 11.180 1.00 0.00 H new ATOM 0 HB2 GLN A 2 34.944 37.965 14.219 1.00 0.00 H new ATOM 0 HB3 GLN A 2 36.258 38.567 13.228 1.00 0.00 H new ATOM 0 HG2 GLN A 2 34.606 40.189 12.190 1.00 0.00 H new ATOM 0 HG3 GLN A 2 33.443 39.670 13.394 1.00 0.00 H new ATOM 0 HE21 GLN A 2 34.242 42.403 13.267 1.00 0.00 H new ATOM 0 HE22 GLN A 2 35.132 42.755 14.752 1.00 0.00 H new HETATM 28 N DPR A 3 37.025 36.387 11.678 1.00 0.00 N HETATM 29 CA DPR A 3 38.043 35.368 11.604 1.00 0.00 C HETATM 30 CB DPR A 3 39.317 36.033 11.065 1.00 0.00 C HETATM 31 CG DPR A 3 38.817 37.280 10.348 1.00 0.00 C HETATM 32 CD DPR A 3 37.406 37.526 10.863 1.00 0.00 C HETATM 33 C DPR A 3 37.635 34.099 10.866 1.00 0.00 C HETATM 34 O DPR A 3 37.036 34.155 9.802 1.00 0.00 O HETATM 0 HG3 DPR A 3 39.462 38.134 10.556 1.00 0.00 H new HETATM 0 HG2 DPR A 3 38.818 37.135 9.268 1.00 0.00 H new HETATM 0 HD3 DPR A 3 36.712 37.650 10.031 1.00 0.00 H new HETATM 0 HD2 DPR A 3 37.368 38.444 11.449 1.00 0.00 H new HETATM 0 HB3 DPR A 3 40.005 36.287 11.872 1.00 0.00 H new HETATM 0 HB2 DPR A 3 39.854 35.372 10.385 1.00 0.00 H new HETATM 0 HA DPR A 3 38.226 34.976 12.605 1.00 0.00 H new HETATM 42 N DCY A 4 38.047 32.901 11.309 1.00 0.00 N HETATM 43 CA DCY A 4 37.418 31.629 10.989 1.00 0.00 C HETATM 44 C DCY A 4 38.357 30.466 11.257 1.00 0.00 C HETATM 45 O DCY A 4 39.292 30.512 12.055 1.00 0.00 O HETATM 46 CB DCY A 4 36.258 31.466 11.965 1.00 0.00 C HETATM 47 SG DCY A 4 34.971 30.188 12.082 1.00 0.00 S HETATM 0 HB3 DCY A 4 36.731 31.463 12.947 1.00 0.00 H new HETATM 0 HB2 DCY A 4 35.703 32.400 11.882 1.00 0.00 H new HETATM 0 HA DCY A 4 37.124 31.627 9.939 1.00 0.00 H new HETATM 0 H DCY A 4 39.003 32.922 11.664 1.00 0.00 H new HETATM 52 N DLY A 5 38.023 29.293 10.715 1.00 0.00 N HETATM 53 CA DLY A 5 38.632 28.042 11.109 1.00 0.00 C HETATM 54 C DLY A 5 38.374 27.647 12.554 1.00 0.00 C HETATM 55 O DLY A 5 37.227 27.512 12.984 1.00 0.00 O HETATM 56 CB DLY A 5 38.146 26.900 10.213 1.00 0.00 C HETATM 57 CG DLY A 5 38.556 25.489 10.626 1.00 0.00 C HETATM 58 CD DLY A 5 37.865 24.535 9.656 1.00 0.00 C HETATM 59 CE DLY A 5 38.306 23.125 10.005 1.00 0.00 C HETATM 60 NZ DLY A 5 38.249 22.819 11.442 1.00 0.00 N HETATM 0 HZ2 DLY A 5 38.525 21.897 11.778 1.00 0.00 H new HETATM 0 HZ1 DLY A 5 37.933 23.529 12.103 1.00 0.00 H new HETATM 0 HG3 DLY A 5 39.639 25.371 10.581 1.00 0.00 H new HETATM 0 HG2 DLY A 5 38.255 25.283 11.653 1.00 0.00 H new HETATM 0 HE3 DLY A 5 37.677 22.415 9.468 1.00 0.00 H new HETATM 0 HE2 DLY A 5 39.327 22.977 9.653 1.00 0.00 H new HETATM 0 HD3 DLY A 5 36.782 24.628 9.734 1.00 0.00 H new HETATM 0 HD2 DLY A 5 38.132 24.776 8.627 1.00 0.00 H new HETATM 0 HB3 DLY A 5 37.058 26.940 10.169 1.00 0.00 H new HETATM 0 HB2 DLY A 5 38.512 27.080 9.202 1.00 0.00 H new HETATM 0 HA DLY A 5 39.704 28.208 10.999 1.00 0.00 H new ATOM 74 N ASP A 6 39.497 27.628 13.284 1.00 0.00 N ATOM 75 CA ASP A 6 39.629 27.126 14.639 1.00 0.00 C ATOM 76 C ASP A 6 40.092 28.228 15.578 1.00 0.00 C ATOM 77 O ASP A 6 40.477 27.994 16.724 1.00 0.00 O ATOM 78 CB ASP A 6 40.480 25.865 14.713 1.00 0.00 C ATOM 79 CG ASP A 6 40.180 24.757 13.714 1.00 0.00 C ATOM 80 OD1 ASP A 6 39.165 24.027 13.810 1.00 0.00 O ATOM 81 OD2 ASP A 6 41.057 24.534 12.852 1.00 0.00 O ATOM 0 H ASP A 6 40.379 27.984 12.916 1.00 0.00 H new ATOM 0 HA ASP A 6 38.642 26.815 14.981 1.00 0.00 H new ATOM 0 HB2 ASP A 6 41.523 26.155 14.590 1.00 0.00 H new ATOM 0 HB3 ASP A 6 40.380 25.450 15.716 1.00 0.00 H new ATOM 86 N SER A 7 39.960 29.496 15.193 1.00 0.00 N ATOM 87 CA SER A 7 39.815 30.655 16.050 1.00 0.00 C ATOM 88 C SER A 7 38.998 31.785 15.430 1.00 0.00 C ATOM 89 O SER A 7 39.070 31.931 14.217 1.00 0.00 O ATOM 90 CB SER A 7 41.203 31.216 16.333 1.00 0.00 C ATOM 91 OG SER A 7 41.966 30.234 17.005 1.00 0.00 O ATOM 0 H SER A 7 39.952 29.750 14.205 1.00 0.00 H new ATOM 0 HA SER A 7 39.291 30.315 16.944 1.00 0.00 H new ATOM 0 HB2 SER A 7 41.692 31.500 15.401 1.00 0.00 H new ATOM 0 HB3 SER A 7 41.128 32.117 16.942 1.00 0.00 H new ATOM 0 HG SER A 7 41.441 29.410 17.086 1.00 0.00 H new HETATM 97 N DTY A 8 38.201 32.583 16.154 1.00 0.00 N HETATM 98 CA DTY A 8 37.237 33.577 15.758 1.00 0.00 C HETATM 99 C DTY A 8 35.884 32.956 16.099 1.00 0.00 C HETATM 100 O DTY A 8 35.717 32.134 17.005 1.00 0.00 O HETATM 101 CB DTY A 8 37.419 34.876 16.537 1.00 0.00 C HETATM 102 CG DTY A 8 38.319 35.891 15.875 1.00 0.00 C HETATM 103 CD1 DTY A 8 39.639 35.545 15.550 1.00 0.00 C HETATM 104 CD2 DTY A 8 37.933 37.210 15.622 1.00 0.00 C HETATM 105 CE1 DTY A 8 40.503 36.404 14.861 1.00 0.00 C HETATM 106 CE2 DTY A 8 38.733 38.081 14.866 1.00 0.00 C HETATM 107 CZ DTY A 8 40.036 37.681 14.504 1.00 0.00 C HETATM 108 OH DTY A 8 40.767 38.460 13.652 1.00 0.00 O HETATM 0 HH DTY A 8 40.303 39.311 13.507 1.00 0.00 H new HETATM 0 HE2 DTY A 8 38.351 39.056 14.562 1.00 0.00 H new HETATM 0 HE1 DTY A 8 41.515 36.090 14.607 1.00 0.00 H new HETATM 0 HD2 DTY A 8 36.986 37.572 16.022 1.00 0.00 H new HETATM 0 HD1 DTY A 8 40.008 34.563 15.847 1.00 0.00 H new HETATM 0 HB3 DTY A 8 36.440 35.328 16.696 1.00 0.00 H new HETATM 0 HB2 DTY A 8 37.824 34.639 17.521 1.00 0.00 H new HETATM 0 HA DTY A 8 37.339 33.833 14.703 1.00 0.00 H new HETATM 118 N DCY A 9 34.914 33.379 15.300 1.00 0.00 N HETATM 119 CA DCY A 9 33.589 32.801 15.179 1.00 0.00 C HETATM 120 C DCY A 9 32.481 33.827 15.386 1.00 0.00 C HETATM 121 O DCY A 9 31.905 34.302 14.406 1.00 0.00 O HETATM 122 CB DCY A 9 33.428 32.045 13.872 1.00 0.00 C HETATM 123 SG DCY A 9 34.310 30.467 13.995 1.00 0.00 S HETATM 0 HB3 DCY A 9 32.372 31.872 13.664 1.00 0.00 H new HETATM 0 HB2 DCY A 9 33.823 32.634 13.044 1.00 0.00 H new HETATM 0 HA DCY A 9 33.488 32.078 15.988 1.00 0.00 H new ATOM 128 N PRO A 10 32.324 34.338 16.618 1.00 0.00 N ATOM 129 CA PRO A 10 31.356 35.363 16.942 1.00 0.00 C ATOM 130 C PRO A 10 31.485 36.563 16.020 1.00 0.00 C ATOM 131 O PRO A 10 32.592 37.044 15.799 1.00 0.00 O ATOM 132 CB PRO A 10 31.439 35.747 18.417 1.00 0.00 C ATOM 133 CG PRO A 10 31.925 34.411 18.991 1.00 0.00 C ATOM 134 CD PRO A 10 32.892 33.966 17.895 1.00 0.00 C ATOM 0 HA PRO A 10 30.360 34.953 16.775 1.00 0.00 H new ATOM 0 HB2 PRO A 10 32.139 36.562 18.600 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.477 36.055 18.826 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.419 34.530 19.955 1.00 0.00 H new ATOM 0 HG3 PRO A 10 31.110 33.702 19.136 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.865 34.438 18.031 1.00 0.00 H new ATOM 0 HD3 PRO A 10 33.051 32.889 17.942 1.00 0.00 H new HETATM 142 N DSN A 11 30.354 37.053 15.500 1.00 0.00 N HETATM 143 CA DSN A 11 30.320 38.134 14.537 1.00 0.00 C HETATM 144 C DSN A 11 30.551 37.762 13.081 1.00 0.00 C HETATM 145 O DSN A 11 30.581 38.665 12.254 1.00 0.00 O HETATM 146 CB DSN A 11 28.990 38.873 14.660 1.00 0.00 C HETATM 147 OG DSN A 11 28.564 39.170 15.972 1.00 0.00 O HETATM 0 HG DSN A 11 27.706 39.643 15.938 1.00 0.00 H new HETATM 0 HB3 DSN A 11 29.064 39.807 14.104 1.00 0.00 H new HETATM 0 HB2 DSN A 11 28.219 38.274 14.176 1.00 0.00 H new HETATM 0 HA DSN A 11 31.175 38.757 14.798 1.00 0.00 H new TER 153 DSN A 11