USER MOD reduce.3.24.130724 H: found=0, std=0, add=49, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 50 hydrogens (26 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 THR H1 : A 1 THR N : A 7 DPR C :(NH2R) USER MOD NoAdj-H: A 1 THR H2 : A 1 THR N : A 7 DPR C :(NH2R) USER MOD NoAdj-H: A 2 DLY H2 : A 2 DLY N : A 1 THR C :(H bumps) USER MOD NoAdj-H: A 6 DSG H2 : A 6 DSG N : A 5 THR C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 DSG C :(H bumps) USER MOD Set 1.1: A 1 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 3 ASN : amide:sc= -0.0942 X(o=-0.094,f=-0.0087) USER MOD Single : A 1 THR N :NH3+ -179:sc= -0.0866 (180deg=-0.0872) USER MOD Single : A 5 THR OG1 : rot 84:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.467 46.668 4.869 1.00 0.00 N ATOM 2 CA THR A 1 30.868 46.546 4.493 1.00 0.00 C ATOM 3 C THR A 1 31.278 45.222 3.877 1.00 0.00 C ATOM 4 O THR A 1 32.314 45.168 3.214 1.00 0.00 O ATOM 5 CB THR A 1 31.855 46.948 5.578 1.00 0.00 C ATOM 6 OG1 THR A 1 31.615 46.147 6.718 1.00 0.00 O ATOM 7 CG2 THR A 1 31.792 48.389 6.073 1.00 0.00 C ATOM 0 H3 THR A 1 29.294 47.615 5.262 1.00 0.00 H new ATOM 0 HA THR A 1 30.929 47.286 3.695 1.00 0.00 H new ATOM 0 HB THR A 1 32.829 46.819 5.105 1.00 0.00 H new ATOM 0 HG1 THR A 1 32.244 46.392 7.428 1.00 0.00 H new ATOM 0 HG21 THR A 1 32.547 48.542 6.844 1.00 0.00 H new ATOM 0 HG22 THR A 1 31.980 49.068 5.241 1.00 0.00 H new ATOM 0 HG23 THR A 1 30.804 48.588 6.488 1.00 0.00 H new HETATM 15 N DLY A 2 30.508 44.179 4.183 1.00 0.00 N HETATM 16 CA DLY A 2 30.793 42.808 3.810 1.00 0.00 C HETATM 17 C DLY A 2 30.394 41.894 4.957 1.00 0.00 C HETATM 18 O DLY A 2 31.044 40.913 5.315 1.00 0.00 O HETATM 19 CB DLY A 2 30.080 42.496 2.494 1.00 0.00 C HETATM 20 CG DLY A 2 30.399 43.207 1.180 1.00 0.00 C HETATM 21 CD DLY A 2 29.644 42.494 0.069 1.00 0.00 C HETATM 22 CE DLY A 2 29.573 43.267 -1.249 1.00 0.00 C HETATM 23 NZ DLY A 2 29.212 42.340 -2.330 1.00 0.00 N HETATM 0 HZ2 DLY A 2 29.118 42.683 -3.286 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 29.055 41.353 -2.125 1.00 0.00 H new HETATM 0 HG3 DLY A 2 30.103 44.255 1.231 1.00 0.00 H new HETATM 0 HG2 DLY A 2 31.471 43.188 0.986 1.00 0.00 H new HETATM 0 HE3 DLY A 2 28.836 44.066 -1.177 1.00 0.00 H new HETATM 0 HE2 DLY A 2 30.533 43.737 -1.462 1.00 0.00 H new HETATM 0 HD3 DLY A 2 30.119 41.530 -0.115 1.00 0.00 H new HETATM 0 HD2 DLY A 2 28.629 42.289 0.410 1.00 0.00 H new HETATM 0 HB3 DLY A 2 30.223 41.431 2.311 1.00 0.00 H new HETATM 0 HB2 DLY A 2 29.016 42.648 2.676 1.00 0.00 H new HETATM 0 HA DLY A 2 31.857 42.646 3.636 1.00 0.00 H new HETATM 0 H DLY A 2 30.103 44.385 5.096 1.00 0.00 H new ATOM 37 N ASN A 3 29.198 42.181 5.490 1.00 0.00 N ATOM 38 CA ASN A 3 28.683 41.809 6.794 1.00 0.00 C ATOM 39 C ASN A 3 27.174 41.637 6.808 1.00 0.00 C ATOM 40 O ASN A 3 26.540 41.565 5.750 1.00 0.00 O ATOM 41 CB ASN A 3 29.254 42.789 7.823 1.00 0.00 C ATOM 42 CG ASN A 3 30.631 42.334 8.293 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.634 42.951 7.952 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.720 41.196 8.983 1.00 0.00 N ATOM 0 H ASN A 3 28.515 42.727 4.965 1.00 0.00 H new ATOM 0 HA ASN A 3 29.022 40.811 7.072 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.324 43.785 7.385 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.579 42.863 8.676 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.635 40.824 9.237 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.873 40.698 9.257 1.00 0.00 H new ATOM 51 N ASP A 4 26.496 41.664 7.959 1.00 0.00 N ATOM 52 CA ASP A 4 25.078 41.417 8.078 1.00 0.00 C ATOM 53 C ASP A 4 24.231 42.301 7.179 1.00 0.00 C ATOM 54 O ASP A 4 24.463 43.501 7.200 1.00 0.00 O ATOM 55 CB ASP A 4 24.741 41.631 9.553 1.00 0.00 C ATOM 56 CG ASP A 4 23.267 41.351 9.834 1.00 0.00 C ATOM 57 OD1 ASP A 4 22.959 41.348 11.045 1.00 0.00 O ATOM 58 OD2 ASP A 4 22.383 41.250 8.952 1.00 0.00 O ATOM 0 H ASP A 4 26.943 41.865 8.853 1.00 0.00 H new ATOM 0 HA ASP A 4 24.847 40.404 7.748 1.00 0.00 H new ATOM 0 HB2 ASP A 4 25.361 40.978 10.168 1.00 0.00 H new ATOM 0 HB3 ASP A 4 24.979 42.656 9.837 1.00 0.00 H new ATOM 63 N THR A 5 23.472 41.656 6.277 1.00 0.00 N ATOM 64 CA THR A 5 22.591 42.340 5.342 1.00 0.00 C ATOM 65 C THR A 5 23.287 43.208 4.312 1.00 0.00 C ATOM 66 O THR A 5 22.621 43.712 3.420 1.00 0.00 O ATOM 67 CB THR A 5 21.489 43.104 6.074 1.00 0.00 C ATOM 68 OG1 THR A 5 20.885 42.142 6.909 1.00 0.00 O ATOM 69 CG2 THR A 5 20.415 43.617 5.125 1.00 0.00 C ATOM 0 H THR A 5 23.459 40.640 6.183 1.00 0.00 H new ATOM 0 HA THR A 5 22.136 41.541 4.756 1.00 0.00 H new ATOM 0 HB THR A 5 21.909 43.965 6.594 1.00 0.00 H new ATOM 0 HG1 THR A 5 21.400 42.059 7.739 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.654 44.153 5.692 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.865 44.290 4.396 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.955 42.775 4.607 1.00 0.00 H new HETATM 77 N DSG A 6 24.621 43.340 4.312 1.00 0.00 N HETATM 78 CA DSG A 6 25.406 43.793 3.189 1.00 0.00 C HETATM 79 C DSG A 6 26.477 44.739 3.724 1.00 0.00 C HETATM 80 O DSG A 6 27.500 44.277 4.221 1.00 0.00 O HETATM 81 CB DSG A 6 25.992 42.582 2.462 1.00 0.00 C HETATM 82 CG DSG A 6 24.928 41.760 1.770 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.703 41.851 0.558 1.00 0.00 O HETATM 84 ND2 DSG A 6 24.187 40.894 2.461 1.00 0.00 N HETATM 0 HD22 DSG A 6 23.471 40.343 1.987 1.00 0.00 H new HETATM 0 HD21 DSG A 6 24.336 40.782 3.464 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.722 42.920 1.727 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.526 41.955 3.176 1.00 0.00 H new HETATM 0 HA DSG A 6 24.803 44.335 2.461 1.00 0.00 H new HETATM 0 H DSG A 6 24.841 43.666 5.253 1.00 0.00 H new HETATM 91 N DPR A 7 26.224 46.048 3.792 1.00 0.00 N HETATM 92 CA DPR A 7 27.132 47.008 4.385 1.00 0.00 C HETATM 93 CB DPR A 7 26.538 48.378 4.059 1.00 0.00 C HETATM 94 CG DPR A 7 25.077 48.131 3.661 1.00 0.00 C HETATM 95 CD DPR A 7 25.216 46.749 3.013 1.00 0.00 C HETATM 96 C DPR A 7 28.566 46.872 3.904 1.00 0.00 C HETATM 97 O DPR A 7 28.835 46.692 2.711 1.00 0.00 O HETATM 0 HG3 DPR A 7 24.405 48.125 4.519 1.00 0.00 H new HETATM 0 HG2 DPR A 7 24.700 48.882 2.967 1.00 0.00 H new HETATM 0 HD3 DPR A 7 25.518 46.835 1.969 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.267 46.213 3.028 1.00 0.00 H new HETATM 0 HB3 DPR A 7 26.599 49.043 4.920 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.086 48.856 3.247 1.00 0.00 H new HETATM 0 HA DPR A 7 27.214 46.843 5.459 1.00 0.00 H new TER 105 DPR A 7