USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 74 hydrogens (49 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 AFC H2 : A 1 AFC N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 3 DTY H2 : A 3 DTY N : A 2 ASN C :(H bumps) USER MOD NoAdj-H: A 3 DTY H : A 3 DTY N : A 2 ASN C :(H bumps) USER MOD NoAdj-H: A 4 DSG H2 : A 4 DSG N : A 3 DTY C :(H bumps) USER MOD NoAdj-H: A 7 DSN H2 : A 7 DSN N : A 6 GLU C :(H bumps) USER MOD NoAdj-H: A 7 DSN H : A 7 DSN N : A 6 GLU C :(H bumps) USER MOD Set 1.1: A 2 ASN : amide:sc= 0.72 K(o=2.1,f=-8.3!) USER MOD Set 1.2: A 8 THR OG1 : rot 117:sc= 1.35 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 14:sc= 1.28 USER MOD Single : A 7 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.052 0.561 -1.128 1.00 0.00 N HETATM 2 CA AFC A 1 -0.175 0.572 -1.881 1.00 0.00 C HETATM 3 CB AFC A 1 -0.831 1.970 -1.783 1.00 0.00 C HETATM 4 C AFC A 1 -1.011 -1.907 -1.772 1.00 0.00 C HETATM 5 O AFC A 1 -1.868 -2.747 -1.506 1.00 0.00 O HETATM 6 CD AFC A 1 -1.195 2.421 -0.358 1.00 0.00 C HETATM 7 CE AFC A 1 -1.481 3.927 -0.256 1.00 0.00 C HETATM 8 CF AFC A 1 -2.282 4.305 1.001 1.00 0.00 C HETATM 9 CI AFC A 1 -3.803 4.187 0.812 1.00 0.00 C HETATM 10 CJ AFC A 1 -4.503 3.447 1.963 1.00 0.00 C HETATM 11 CK AFC A 1 -6.013 3.281 1.740 1.00 0.00 C HETATM 12 CL AFC A 1 -6.522 1.857 2.024 1.00 0.00 C HETATM 13 CM AFC A 1 -7.991 1.641 1.579 1.00 0.00 C HETATM 14 CN2 AFC A 1 -8.977 2.632 2.228 1.00 0.00 C HETATM 15 CN1 AFC A 1 -8.376 0.166 1.838 1.00 0.00 C HETATM 16 CO1 AFC A 1 -8.690 -0.164 3.303 1.00 0.00 C HETATM 17 CG AFC A 1 -1.234 -0.463 -1.389 1.00 0.00 C HETATM 0 HO13 AFC A 1 -7.816 0.047 3.919 1.00 0.00 H new HETATM 0 HO12 AFC A 1 -9.528 0.445 3.642 1.00 0.00 H new HETATM 0 HO11 AFC A 1 -8.950 -1.219 3.391 1.00 0.00 H new HETATM 0 HN23 AFC A 1 -8.943 2.522 3.312 1.00 0.00 H new HETATM 0 HN22 AFC A 1 -8.699 3.651 1.958 1.00 0.00 H new HETATM 0 HN21 AFC A 1 -9.987 2.425 1.874 1.00 0.00 H new HETATM 0 HN12 AFC A 1 -9.246 -0.081 1.229 1.00 0.00 H new HETATM 0 HN11 AFC A 1 -7.560 -0.473 1.502 1.00 0.00 H new HETATM 0 HM AFC A 1 -8.063 1.850 0.512 1.00 0.00 H new HETATM 0 HL2 AFC A 1 -5.883 1.139 1.510 1.00 0.00 H new HETATM 0 HL1 AFC A 1 -6.437 1.653 3.091 1.00 0.00 H new HETATM 0 HK2 AFC A 1 -6.546 3.983 2.380 1.00 0.00 H new HETATM 0 HK1 AFC A 1 -6.251 3.545 0.710 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 -4.049 2.463 2.084 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 -4.336 3.992 2.892 1.00 0.00 H new HETATM 0 HI2 AFC A 1 -4.229 5.186 0.719 1.00 0.00 H new HETATM 0 HI1 AFC A 1 -4.007 3.665 -0.123 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.285 -0.405 -0.302 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -2.208 -0.158 -1.770 1.00 0.00 H new HETATM 0 HF2 AFC A 1 -1.975 3.662 1.826 1.00 0.00 H new HETATM 0 HF1 AFC A 1 -2.037 5.328 1.286 1.00 0.00 H new HETATM 0 HE2 AFC A 1 -0.536 4.471 -0.255 1.00 0.00 H new HETATM 0 HE1 AFC A 1 -2.032 4.247 -1.140 1.00 0.00 H new HETATM 0 HD2 AFC A 1 -2.071 1.867 -0.021 1.00 0.00 H new HETATM 0 HD1 AFC A 1 -0.378 2.166 0.317 1.00 0.00 H new HETATM 0 HB3 AFC A 1 -0.152 2.704 -2.218 1.00 0.00 H new HETATM 0 HB2 AFC A 1 -1.736 1.973 -2.391 1.00 0.00 H new HETATM 0 HA AFC A 1 0.108 0.309 -2.900 1.00 0.00 H new HETATM 0 H AFC A 1 1.357 1.402 -0.638 1.00 0.00 H new ATOM 47 N ASN A 2 0.125 -2.280 -2.410 1.00 0.00 N ATOM 48 CA ASN A 2 0.369 -3.655 -2.817 1.00 0.00 C ATOM 49 C ASN A 2 0.669 -4.538 -1.633 1.00 0.00 C ATOM 50 O ASN A 2 0.583 -5.760 -1.736 1.00 0.00 O ATOM 51 CB ASN A 2 1.412 -3.843 -3.964 1.00 0.00 C ATOM 52 CG ASN A 2 2.864 -3.501 -3.603 1.00 0.00 C ATOM 53 OD1 ASN A 2 3.248 -3.428 -2.432 1.00 0.00 O ATOM 54 ND2 ASN A 2 3.708 -3.289 -4.653 1.00 0.00 N ATOM 0 H ASN A 2 0.878 -1.635 -2.647 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.572 -3.977 -3.263 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.374 -4.880 -4.299 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.111 -3.224 -4.809 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.688 -3.063 -4.482 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.359 -3.357 -5.609 1.00 0.00 H new HETATM 61 N DTY A 3 0.929 -3.900 -0.462 1.00 0.00 N HETATM 62 CA DTY A 3 0.991 -4.472 0.869 1.00 0.00 C HETATM 63 C DTY A 3 -0.355 -4.993 1.311 1.00 0.00 C HETATM 64 O DTY A 3 -0.454 -5.621 2.361 1.00 0.00 O HETATM 65 CB DTY A 3 2.048 -5.595 1.081 1.00 0.00 C HETATM 66 CG DTY A 3 3.451 -5.056 1.101 1.00 0.00 C HETATM 67 CD1 DTY A 3 4.375 -5.405 0.102 1.00 0.00 C HETATM 68 CD2 DTY A 3 3.880 -4.252 2.173 1.00 0.00 C HETATM 69 CE1 DTY A 3 5.704 -4.966 0.172 1.00 0.00 C HETATM 70 CE2 DTY A 3 5.204 -3.802 2.243 1.00 0.00 C HETATM 71 CZ DTY A 3 6.119 -4.160 1.244 1.00 0.00 C HETATM 72 OH DTY A 3 7.451 -3.701 1.334 1.00 0.00 O HETATM 0 HH DTY A 3 7.555 -3.155 2.141 1.00 0.00 H new HETATM 0 HE2 DTY A 3 5.523 -3.173 3.074 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.414 -5.250 -0.605 1.00 0.00 H new HETATM 0 HD2 DTY A 3 3.174 -3.977 2.957 1.00 0.00 H new HETATM 0 HD1 DTY A 3 4.055 -6.024 -0.736 1.00 0.00 H new HETATM 0 HB3 DTY A 3 1.845 -6.110 2.020 1.00 0.00 H new HETATM 0 HB2 DTY A 3 1.956 -6.334 0.285 1.00 0.00 H new HETATM 0 HA DTY A 3 1.311 -3.629 1.482 1.00 0.00 H new HETATM 82 N DSG A 4 -1.428 -4.765 0.527 1.00 0.00 N HETATM 83 CA DSG A 4 -2.680 -5.454 0.714 1.00 0.00 C HETATM 84 C DSG A 4 -3.730 -4.396 0.789 1.00 0.00 C HETATM 85 O DSG A 4 -4.901 -4.653 0.514 1.00 0.00 O HETATM 86 CB DSG A 4 -3.025 -6.431 -0.446 1.00 0.00 C HETATM 87 CG DSG A 4 -2.255 -7.748 -0.292 1.00 0.00 C HETATM 88 OD1 DSG A 4 -2.831 -8.743 0.163 1.00 0.00 O HETATM 89 ND2 DSG A 4 -0.946 -7.773 -0.673 1.00 0.00 N HETATM 0 HD22 DSG A 4 -0.405 -8.633 -0.584 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -0.508 -6.932 -1.047 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -4.097 -6.629 -0.454 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -2.779 -5.970 -1.402 1.00 0.00 H new HETATM 0 HA DSG A 4 -2.618 -6.064 1.615 1.00 0.00 H new HETATM 0 H DSG A 4 -1.409 -3.747 0.474 1.00 0.00 H new ATOM 96 N SER A 5 -3.339 -3.174 1.207 1.00 0.00 N ATOM 97 CA SER A 5 -4.251 -2.070 1.378 1.00 0.00 C ATOM 98 C SER A 5 -3.378 -0.961 1.841 1.00 0.00 C ATOM 99 O SER A 5 -3.322 0.102 1.229 1.00 0.00 O ATOM 100 CB SER A 5 -5.352 -2.281 2.452 1.00 0.00 C ATOM 101 OG SER A 5 -6.392 -3.093 1.925 1.00 0.00 O ATOM 0 H SER A 5 -2.371 -2.944 1.432 1.00 0.00 H new ATOM 0 HA SER A 5 -4.790 -1.907 0.445 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.924 -2.752 3.337 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.755 -1.318 2.767 1.00 0.00 H new ATOM 0 HG SER A 5 -6.090 -3.512 1.092 1.00 0.00 H new ATOM 107 N GLU A 6 -2.651 -1.210 2.945 1.00 0.00 N ATOM 108 CA GLU A 6 -1.674 -0.293 3.459 1.00 0.00 C ATOM 109 C GLU A 6 -0.365 -0.757 2.887 1.00 0.00 C ATOM 110 O GLU A 6 -0.328 -1.608 1.992 1.00 0.00 O ATOM 111 CB GLU A 6 -1.655 -0.253 5.011 1.00 0.00 C ATOM 112 CG GLU A 6 -1.518 -1.629 5.692 1.00 0.00 C ATOM 113 CD GLU A 6 -1.475 -1.445 7.211 1.00 0.00 C ATOM 114 OE1 GLU A 6 -2.476 -0.920 7.769 1.00 0.00 O ATOM 115 OE2 GLU A 6 -0.446 -1.827 7.828 1.00 0.00 O ATOM 0 H GLU A 6 -2.742 -2.065 3.494 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.900 0.733 3.169 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.829 0.380 5.334 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.574 0.219 5.359 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.357 -2.268 5.416 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.611 -2.127 5.350 1.00 0.00 H new HETATM 123 N DSN A 7 0.753 -0.197 3.386 1.00 0.00 N HETATM 124 CA DSN A 7 2.069 -0.521 2.917 1.00 0.00 C HETATM 125 C DSN A 7 2.310 0.224 1.641 1.00 0.00 C HETATM 126 O DSN A 7 1.878 1.365 1.475 1.00 0.00 O HETATM 127 CB DSN A 7 3.158 -0.117 3.929 1.00 0.00 C HETATM 128 OG DSN A 7 2.796 -0.606 5.215 1.00 0.00 O HETATM 0 HG DSN A 7 3.484 -0.355 5.866 1.00 0.00 H new HETATM 0 HB3 DSN A 7 4.123 -0.526 3.628 1.00 0.00 H new HETATM 0 HB2 DSN A 7 3.265 0.967 3.954 1.00 0.00 H new HETATM 0 HA DSN A 7 2.123 -1.600 2.773 1.00 0.00 H new ATOM 134 N THR A 8 2.983 -0.425 0.680 1.00 0.00 N ATOM 135 CA THR A 8 3.373 0.086 -0.601 1.00 0.00 C ATOM 136 C THR A 8 2.198 0.003 -1.546 1.00 0.00 C ATOM 137 O THR A 8 2.267 -0.567 -2.634 1.00 0.00 O ATOM 138 CB THR A 8 4.523 -0.790 -1.067 1.00 0.00 C ATOM 139 OG1 THR A 8 4.331 -2.115 -0.564 1.00 0.00 O ATOM 140 CG2 THR A 8 5.823 -0.235 -0.451 1.00 0.00 C ATOM 0 H THR A 8 3.282 -1.392 0.808 1.00 0.00 H new ATOM 0 HA THR A 8 3.683 1.130 -0.560 1.00 0.00 H new ATOM 0 HB THR A 8 4.573 -0.801 -2.156 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.217 -2.736 -1.313 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.667 -0.847 -0.770 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.973 0.792 -0.783 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.749 -0.258 0.636 1.00 0.00 H new TER 148 THR A 8