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 Single : A 1 THR N :NH3+ -167:sc=-0.00234 (180deg=-0.169) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.38) USER MOD Single : A 5 THR OG1 : rot 5:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.298 46.673 4.765 1.00 0.00 N ATOM 2 CA THR A 1 30.713 46.732 4.466 1.00 0.00 C ATOM 3 C THR A 1 31.328 45.345 4.465 1.00 0.00 C ATOM 4 O THR A 1 32.536 45.204 4.288 1.00 0.00 O ATOM 5 CB THR A 1 31.501 47.647 5.395 1.00 0.00 C ATOM 6 OG1 THR A 1 31.405 47.316 6.756 1.00 0.00 O ATOM 7 CG2 THR A 1 31.079 49.094 5.188 1.00 0.00 C ATOM 0 H3 THR A 1 28.858 47.590 4.546 1.00 0.00 H new ATOM 0 HA THR A 1 30.780 47.165 3.468 1.00 0.00 H new ATOM 0 HB THR A 1 32.548 47.508 5.124 1.00 0.00 H new ATOM 0 HG1 THR A 1 31.938 47.946 7.284 1.00 0.00 H new ATOM 0 HG21 THR A 1 31.649 49.739 5.857 1.00 0.00 H new ATOM 0 HG22 THR A 1 31.270 49.384 4.155 1.00 0.00 H new ATOM 0 HG23 THR A 1 30.015 49.197 5.403 1.00 0.00 H new HETATM 15 N DLY A 2 30.603 44.219 4.558 1.00 0.00 N HETATM 16 CA DLY A 2 31.135 42.923 4.214 1.00 0.00 C HETATM 17 C DLY A 2 30.388 41.752 4.829 1.00 0.00 C HETATM 18 O DLY A 2 30.833 40.608 4.741 1.00 0.00 O HETATM 19 CB DLY A 2 31.419 42.757 2.724 1.00 0.00 C HETATM 20 CG DLY A 2 30.183 42.961 1.856 1.00 0.00 C HETATM 21 CD DLY A 2 30.457 42.490 0.423 1.00 0.00 C HETATM 22 CE DLY A 2 29.230 42.791 -0.426 1.00 0.00 C HETATM 23 NZ DLY A 2 29.361 42.282 -1.804 1.00 0.00 N HETATM 0 HZ2 DLY A 2 28.604 42.421 -2.473 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 30.209 41.791 -2.088 1.00 0.00 H new HETATM 0 HG3 DLY A 2 29.342 42.408 2.273 1.00 0.00 H new HETATM 0 HG2 DLY A 2 29.902 44.014 1.853 1.00 0.00 H new HETATM 0 HE3 DLY A 2 28.351 42.347 0.041 1.00 0.00 H new HETATM 0 HE2 DLY A 2 29.066 43.868 -0.454 1.00 0.00 H new HETATM 0 HD3 DLY A 2 31.332 42.998 0.018 1.00 0.00 H new HETATM 0 HD2 DLY A 2 30.674 41.422 0.410 1.00 0.00 H new HETATM 0 HB3 DLY A 2 32.188 43.469 2.425 1.00 0.00 H new HETATM 0 HB2 DLY A 2 31.821 41.760 2.545 1.00 0.00 H new HETATM 0 HA DLY A 2 32.112 42.896 4.697 1.00 0.00 H new HETATM 0 H DLY A 2 29.789 44.290 5.169 1.00 0.00 H new ATOM 37 N ASN A 3 29.336 42.063 5.586 1.00 0.00 N ATOM 38 CA ASN A 3 28.744 41.108 6.507 1.00 0.00 C ATOM 39 C ASN A 3 27.241 41.351 6.496 1.00 0.00 C ATOM 40 O ASN A 3 26.513 41.057 5.541 1.00 0.00 O ATOM 41 CB ASN A 3 29.429 41.236 7.868 1.00 0.00 C ATOM 42 CG ASN A 3 30.800 40.578 7.874 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.004 39.426 7.488 1.00 0.00 O ATOM 44 ND2 ASN A 3 31.795 41.272 8.430 1.00 0.00 N ATOM 0 H ASN A 3 28.878 42.975 5.575 1.00 0.00 H new ATOM 0 HA ASN A 3 28.896 40.068 6.219 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.531 42.290 8.126 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.803 40.779 8.634 1.00 0.00 H new ATOM 0 HD21 ASN A 3 32.717 40.848 8.533 1.00 0.00 H new ATOM 0 HD22 ASN A 3 31.633 42.226 8.752 1.00 0.00 H new ATOM 51 N ASP A 4 26.679 41.826 7.606 1.00 0.00 N ATOM 52 CA ASP A 4 25.252 41.756 7.888 1.00 0.00 C ATOM 53 C ASP A 4 24.440 42.618 6.932 1.00 0.00 C ATOM 54 O ASP A 4 24.761 43.780 6.702 1.00 0.00 O ATOM 55 CB ASP A 4 25.011 42.058 9.362 1.00 0.00 C ATOM 56 CG ASP A 4 23.604 41.642 9.784 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.139 40.539 9.419 1.00 0.00 O ATOM 58 OD2 ASP A 4 22.987 42.407 10.556 1.00 0.00 O ATOM 0 H ASP A 4 27.215 42.278 8.346 1.00 0.00 H new ATOM 0 HA ASP A 4 24.893 40.743 7.707 1.00 0.00 H new ATOM 0 HB2 ASP A 4 25.747 41.532 9.970 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.149 43.123 9.546 1.00 0.00 H new ATOM 63 N THR A 5 23.336 42.086 6.421 1.00 0.00 N ATOM 64 CA THR A 5 22.477 42.746 5.448 1.00 0.00 C ATOM 65 C THR A 5 23.101 43.231 4.142 1.00 0.00 C ATOM 66 O THR A 5 22.280 43.446 3.243 1.00 0.00 O ATOM 67 CB THR A 5 21.625 43.842 6.068 1.00 0.00 C ATOM 68 OG1 THR A 5 22.407 44.915 6.551 1.00 0.00 O ATOM 69 CG2 THR A 5 20.805 43.362 7.261 1.00 0.00 C ATOM 0 H THR A 5 23.005 41.157 6.680 1.00 0.00 H new ATOM 0 HA THR A 5 21.851 41.911 5.133 1.00 0.00 H new ATOM 0 HB THR A 5 20.971 44.156 5.255 1.00 0.00 H new ATOM 0 HG1 THR A 5 23.347 44.765 6.319 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.219 44.192 7.657 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.134 42.563 6.944 1.00 0.00 H new ATOM 0 HG23 THR A 5 21.474 42.988 8.036 1.00 0.00 H new HETATM 77 N DSG A 6 24.422 43.406 4.099 1.00 0.00 N HETATM 78 CA DSG A 6 25.282 43.741 2.982 1.00 0.00 C HETATM 79 C DSG A 6 26.368 44.674 3.475 1.00 0.00 C HETATM 80 O DSG A 6 27.535 44.316 3.658 1.00 0.00 O HETATM 81 CB DSG A 6 25.806 42.442 2.362 1.00 0.00 C HETATM 82 CG DSG A 6 24.601 41.705 1.799 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.088 42.194 0.786 1.00 0.00 O HETATM 84 ND2 DSG A 6 24.147 40.583 2.344 1.00 0.00 N HETATM 0 HD22 DSG A 6 23.336 40.113 1.942 1.00 0.00 H new HETATM 0 HD21 DSG A 6 24.609 40.191 3.165 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.531 42.654 1.576 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.315 41.835 3.110 1.00 0.00 H new HETATM 0 HA DSG A 6 24.750 44.270 2.192 1.00 0.00 H new HETATM 0 H DSG A 6 24.612 43.794 5.023 1.00 0.00 H new HETATM 91 N DPR A 7 26.084 45.961 3.700 1.00 0.00 N HETATM 92 CA DPR A 7 26.948 46.714 4.585 1.00 0.00 C HETATM 93 CB DPR A 7 26.156 47.957 4.961 1.00 0.00 C HETATM 94 CG DPR A 7 25.085 48.024 3.880 1.00 0.00 C HETATM 95 CD DPR A 7 24.790 46.580 3.512 1.00 0.00 C HETATM 96 C DPR A 7 28.297 47.068 3.970 1.00 0.00 C HETATM 97 O DPR A 7 28.402 47.651 2.893 1.00 0.00 O HETATM 0 HG3 DPR A 7 24.190 48.527 4.245 1.00 0.00 H new HETATM 0 HG2 DPR A 7 25.436 48.586 3.014 1.00 0.00 H new HETATM 0 HD3 DPR A 7 24.435 46.483 2.486 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.028 46.141 4.156 1.00 0.00 H new HETATM 0 HB3 DPR A 7 25.720 47.871 5.956 1.00 0.00 H new HETATM 0 HB2 DPR A 7 26.783 48.849 4.964 1.00 0.00 H new HETATM 0 HA DPR A 7 27.212 46.113 5.456 1.00 0.00 H new TER 105 DPR A 7