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 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 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= 0.991 K(o=0.99,f=0) USER MOD Single : A 7 SER OG : rot 65:sc= 1.24 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 30.946 37.002 12.843 1.00 0.00 N HETATM 2 CA DAL A 1 31.503 36.640 11.550 1.00 0.00 C HETATM 3 CB DAL A 1 30.855 35.328 11.114 1.00 0.00 C HETATM 4 C DAL A 1 33.022 36.657 11.487 1.00 0.00 C HETATM 5 O DAL A 1 33.648 36.514 10.446 1.00 0.00 O HETATM 0 HB3 DAL A 1 31.072 34.553 11.849 1.00 0.00 H new HETATM 0 HB2 DAL A 1 29.776 35.463 11.037 1.00 0.00 H new HETATM 0 HB1 DAL A 1 31.254 35.030 10.144 1.00 0.00 H new HETATM 0 HA DAL A 1 31.256 37.414 10.823 1.00 0.00 H new ATOM 11 N GLN A 2 33.680 36.908 12.626 1.00 0.00 N ATOM 12 CA GLN A 2 35.111 37.106 12.783 1.00 0.00 C ATOM 13 C GLN A 2 35.938 35.888 12.404 1.00 0.00 C ATOM 14 O GLN A 2 35.784 34.833 13.034 1.00 0.00 O ATOM 15 CB GLN A 2 35.454 37.477 14.218 1.00 0.00 C ATOM 16 CG GLN A 2 35.066 38.917 14.512 1.00 0.00 C ATOM 17 CD GLN A 2 35.103 39.207 16.006 1.00 0.00 C ATOM 18 OE1 GLN A 2 36.062 39.810 16.495 1.00 0.00 O ATOM 19 NE2 GLN A 2 34.218 38.652 16.836 1.00 0.00 N ATOM 0 H GLN A 2 33.187 36.981 13.516 1.00 0.00 H new ATOM 0 HA GLN A 2 35.363 37.916 12.099 1.00 0.00 H new ATOM 0 HB2 GLN A 2 34.935 36.809 14.905 1.00 0.00 H new ATOM 0 HB3 GLN A 2 36.522 37.342 14.388 1.00 0.00 H new ATOM 0 HG2 GLN A 2 35.745 39.592 13.992 1.00 0.00 H new ATOM 0 HG3 GLN A 2 34.065 39.112 14.126 1.00 0.00 H new ATOM 0 HE21 GLN A 2 33.415 38.147 16.462 1.00 0.00 H new ATOM 0 HE22 GLN A 2 34.345 38.733 17.845 1.00 0.00 H new HETATM 28 N DPR A 3 36.983 36.017 11.585 1.00 0.00 N HETATM 29 CA DPR A 3 38.052 35.078 11.335 1.00 0.00 C HETATM 30 CB DPR A 3 39.071 35.671 10.365 1.00 0.00 C HETATM 31 CG DPR A 3 38.167 36.564 9.529 1.00 0.00 C HETATM 32 CD DPR A 3 37.101 37.004 10.523 1.00 0.00 C HETATM 33 C DPR A 3 37.526 33.754 10.803 1.00 0.00 C HETATM 34 O DPR A 3 36.579 33.797 10.027 1.00 0.00 O HETATM 0 HG3 DPR A 3 38.710 37.415 9.117 1.00 0.00 H new HETATM 0 HG2 DPR A 3 37.734 36.024 8.687 1.00 0.00 H new HETATM 0 HD3 DPR A 3 36.144 37.122 10.015 1.00 0.00 H new HETATM 0 HD2 DPR A 3 37.361 37.975 10.944 1.00 0.00 H new HETATM 0 HB3 DPR A 3 39.852 36.234 10.876 1.00 0.00 H new HETATM 0 HB2 DPR A 3 39.568 34.907 9.767 1.00 0.00 H new HETATM 0 HA DPR A 3 38.543 34.881 12.288 1.00 0.00 H new HETATM 42 N DCY A 4 38.042 32.631 11.309 1.00 0.00 N HETATM 43 CA DCY A 4 37.394 31.338 11.306 1.00 0.00 C HETATM 44 C DCY A 4 38.424 30.208 11.285 1.00 0.00 C HETATM 45 O DCY A 4 39.548 30.395 11.742 1.00 0.00 O HETATM 46 CB DCY A 4 36.418 31.218 12.478 1.00 0.00 C HETATM 47 SG DCY A 4 34.987 30.167 12.136 1.00 0.00 S HETATM 0 HB3 DCY A 4 36.950 30.820 13.342 1.00 0.00 H new HETATM 0 HB2 DCY A 4 36.068 32.214 12.750 1.00 0.00 H new HETATM 0 HA DCY A 4 36.808 31.245 10.392 1.00 0.00 H new HETATM 0 H DCY A 4 39.060 32.691 11.298 1.00 0.00 H new HETATM 52 N DLY A 5 37.958 29.030 10.866 1.00 0.00 N HETATM 53 CA DLY A 5 38.651 27.799 11.215 1.00 0.00 C HETATM 54 C DLY A 5 38.648 27.601 12.724 1.00 0.00 C HETATM 55 O DLY A 5 37.578 27.525 13.321 1.00 0.00 O HETATM 56 CB DLY A 5 38.136 26.608 10.421 1.00 0.00 C HETATM 57 CG DLY A 5 38.580 25.224 10.874 1.00 0.00 C HETATM 58 CD DLY A 5 37.911 24.200 9.955 1.00 0.00 C HETATM 59 CE DLY A 5 38.007 22.778 10.499 1.00 0.00 C HETATM 60 NZ DLY A 5 37.256 21.835 9.649 1.00 0.00 N HETATM 0 HZ2 DLY A 5 37.229 20.844 9.888 1.00 0.00 H new HETATM 0 HZ1 DLY A 5 36.764 22.174 8.822 1.00 0.00 H new HETATM 0 HG3 DLY A 5 39.665 25.134 10.822 1.00 0.00 H new HETATM 0 HG2 DLY A 5 38.295 25.051 11.912 1.00 0.00 H new HETATM 0 HE3 DLY A 5 39.053 22.474 10.550 1.00 0.00 H new HETATM 0 HE2 DLY A 5 37.616 22.747 11.516 1.00 0.00 H new HETATM 0 HD3 DLY A 5 36.862 24.465 9.823 1.00 0.00 H new HETATM 0 HD2 DLY A 5 38.376 24.241 8.970 1.00 0.00 H new HETATM 0 HB3 DLY A 5 37.047 26.636 10.439 1.00 0.00 H new HETATM 0 HB2 DLY A 5 38.441 26.737 9.383 1.00 0.00 H new HETATM 0 HA DLY A 5 39.697 27.885 10.921 1.00 0.00 H new ATOM 74 N ASP A 6 39.831 27.527 13.331 1.00 0.00 N ATOM 75 CA ASP A 6 40.137 27.352 14.738 1.00 0.00 C ATOM 76 C ASP A 6 40.090 28.588 15.620 1.00 0.00 C ATOM 77 O ASP A 6 40.226 28.508 16.842 1.00 0.00 O ATOM 78 CB ASP A 6 41.443 26.583 14.933 1.00 0.00 C ATOM 79 CG ASP A 6 42.631 27.256 14.273 1.00 0.00 C ATOM 80 OD1 ASP A 6 42.917 28.457 14.497 1.00 0.00 O ATOM 81 OD2 ASP A 6 43.310 26.532 13.521 1.00 0.00 O ATOM 0 H ASP A 6 40.688 27.597 12.783 1.00 0.00 H new ATOM 0 HA ASP A 6 39.295 26.760 15.098 1.00 0.00 H new ATOM 0 HB2 ASP A 6 41.639 26.476 16.000 1.00 0.00 H new ATOM 0 HB3 ASP A 6 41.330 25.578 14.527 1.00 0.00 H new ATOM 86 N SER A 7 39.852 29.707 14.925 1.00 0.00 N ATOM 87 CA SER A 7 40.028 31.025 15.507 1.00 0.00 C ATOM 88 C SER A 7 38.974 32.031 15.040 1.00 0.00 C ATOM 89 O SER A 7 39.098 32.648 13.988 1.00 0.00 O ATOM 90 CB SER A 7 41.425 31.571 15.266 1.00 0.00 C ATOM 91 OG SER A 7 42.445 30.777 15.833 1.00 0.00 O ATOM 0 H SER A 7 39.536 29.716 13.955 1.00 0.00 H new ATOM 0 HA SER A 7 39.892 30.890 16.580 1.00 0.00 H new ATOM 0 HB2 SER A 7 41.594 31.654 14.192 1.00 0.00 H new ATOM 0 HB3 SER A 7 41.489 32.578 15.677 1.00 0.00 H new ATOM 0 HG SER A 7 42.461 29.902 15.393 1.00 0.00 H new HETATM 97 N DTY A 8 37.895 32.206 15.809 1.00 0.00 N HETATM 98 CA DTY A 8 36.923 33.257 15.603 1.00 0.00 C HETATM 99 C DTY A 8 35.511 32.731 15.864 1.00 0.00 C HETATM 100 O DTY A 8 35.256 31.952 16.787 1.00 0.00 O HETATM 101 CB DTY A 8 37.350 34.392 16.524 1.00 0.00 C HETATM 102 CG DTY A 8 38.719 35.010 16.330 1.00 0.00 C HETATM 103 CD1 DTY A 8 39.002 35.820 15.230 1.00 0.00 C HETATM 104 CD2 DTY A 8 39.736 34.543 17.172 1.00 0.00 C HETATM 105 CE1 DTY A 8 40.339 36.183 14.988 1.00 0.00 C HETATM 106 CE2 DTY A 8 41.051 34.941 16.912 1.00 0.00 C HETATM 107 CZ DTY A 8 41.375 35.839 15.876 1.00 0.00 C HETATM 108 OH DTY A 8 42.626 36.318 15.642 1.00 0.00 O HETATM 0 HH DTY A 8 43.235 35.998 16.340 1.00 0.00 H new HETATM 0 HE2 DTY A 8 41.854 34.542 17.533 1.00 0.00 H new HETATM 0 HE1 DTY A 8 40.580 36.747 14.087 1.00 0.00 H new HETATM 0 HD2 DTY A 8 39.508 33.885 18.010 1.00 0.00 H new HETATM 0 HD1 DTY A 8 38.204 36.164 14.572 1.00 0.00 H new HETATM 0 HB3 DTY A 8 36.612 35.188 16.431 1.00 0.00 H new HETATM 0 HB2 DTY A 8 37.295 34.024 17.549 1.00 0.00 H new HETATM 0 HA DTY A 8 36.890 33.621 14.576 1.00 0.00 H new HETATM 0 H DTY A 8 37.587 31.275 16.089 1.00 0.00 H new HETATM 118 N DCY A 9 34.584 33.095 14.983 1.00 0.00 N HETATM 119 CA DCY A 9 33.181 32.736 14.955 1.00 0.00 C HETATM 120 C DCY A 9 32.286 33.954 15.152 1.00 0.00 C HETATM 121 O DCY A 9 31.635 34.436 14.236 1.00 0.00 O HETATM 122 CB DCY A 9 33.026 32.013 13.629 1.00 0.00 C HETATM 123 SG DCY A 9 33.766 30.357 13.759 1.00 0.00 S HETATM 0 HB3 DCY A 9 31.971 31.933 13.366 1.00 0.00 H new HETATM 0 HB2 DCY A 9 33.511 32.579 12.834 1.00 0.00 H new HETATM 0 HA DCY A 9 32.865 32.091 15.775 1.00 0.00 H new ATOM 128 N PRO A 10 32.180 34.534 16.352 1.00 0.00 N ATOM 129 CA PRO A 10 31.215 35.528 16.777 1.00 0.00 C ATOM 130 C PRO A 10 31.284 36.752 15.875 1.00 0.00 C ATOM 131 O PRO A 10 32.330 37.137 15.356 1.00 0.00 O ATOM 132 CB PRO A 10 31.670 35.964 18.161 1.00 0.00 C ATOM 133 CG PRO A 10 32.235 34.662 18.727 1.00 0.00 C ATOM 134 CD PRO A 10 32.920 34.065 17.505 1.00 0.00 C ATOM 0 HA PRO A 10 30.203 35.123 16.753 1.00 0.00 H new ATOM 0 HB2 PRO A 10 32.423 36.751 18.115 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.845 36.347 18.761 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.936 34.840 19.543 1.00 0.00 H new ATOM 0 HG3 PRO A 10 31.452 34.011 19.116 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.962 34.379 17.452 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.917 32.976 17.552 1.00 0.00 H new HETATM 142 N DSN A 11 30.125 37.364 15.612 1.00 0.00 N HETATM 143 CA DSN A 11 29.977 38.420 14.629 1.00 0.00 C HETATM 144 C DSN A 11 30.338 38.140 13.175 1.00 0.00 C HETATM 145 O DSN A 11 30.229 39.044 12.363 1.00 0.00 O HETATM 146 CB DSN A 11 28.543 38.935 14.620 1.00 0.00 C HETATM 147 OG DSN A 11 27.732 37.881 14.153 1.00 0.00 O HETATM 0 HG DSN A 11 26.796 38.172 14.133 1.00 0.00 H new HETATM 0 HB3 DSN A 11 28.237 39.244 15.620 1.00 0.00 H new HETATM 0 HB2 DSN A 11 28.450 39.808 13.975 1.00 0.00 H new HETATM 0 HA DSN A 11 30.724 39.132 14.979 1.00 0.00 H new TER 153 DSN A 11