USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, 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 1 AFC H : 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 4 DSG H : 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 Set 1.1: A 2 ASN : amide:sc= 1.03 K(o=2.3,f=-3.5) USER MOD Set 1.2: A 8 THR OG1 : rot 112:sc= 1.3 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 66:sc= 1.26 USER MOD Single : A 7 DSN OG : rot 60:sc= 1.34 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.023 0.389 -1.214 1.00 0.00 N HETATM 2 CA AFC A 1 0.159 0.997 -2.215 1.00 0.00 C HETATM 3 CB AFC A 1 -0.186 2.450 -1.805 1.00 0.00 C HETATM 4 C AFC A 1 -1.117 -1.019 -3.044 1.00 0.00 C HETATM 5 O AFC A 1 -1.389 -1.238 -4.224 1.00 0.00 O HETATM 6 CD AFC A 1 1.046 3.345 -1.590 1.00 0.00 C HETATM 7 CE AFC A 1 0.699 4.770 -1.121 1.00 0.00 C HETATM 8 CF AFC A 1 0.921 5.857 -2.188 1.00 0.00 C HETATM 9 CI AFC A 1 -0.353 6.265 -2.946 1.00 0.00 C HETATM 10 CJ AFC A 1 -0.496 5.577 -4.313 1.00 0.00 C HETATM 11 CK AFC A 1 -1.957 5.374 -4.741 1.00 0.00 C HETATM 12 CL AFC A 1 -2.713 6.689 -5.000 1.00 0.00 C HETATM 13 CM AFC A 1 -4.105 6.469 -5.635 1.00 0.00 C HETATM 14 CN2 AFC A 1 -4.036 6.329 -7.167 1.00 0.00 C HETATM 15 CN1 AFC A 1 -5.007 7.639 -5.183 1.00 0.00 C HETATM 16 CO1 AFC A 1 -6.453 7.519 -5.679 1.00 0.00 C HETATM 17 CG AFC A 1 -1.236 0.348 -2.457 1.00 0.00 C HETATM 0 HO13 AFC A 1 -6.463 7.500 -6.769 1.00 0.00 H new HETATM 0 HO12 AFC A 1 -6.894 6.599 -5.296 1.00 0.00 H new HETATM 0 HO11 AFC A 1 -7.031 8.373 -5.326 1.00 0.00 H new HETATM 0 HN23 AFC A 1 -3.610 7.236 -7.596 1.00 0.00 H new HETATM 0 HN22 AFC A 1 -3.409 5.476 -7.427 1.00 0.00 H new HETATM 0 HN21 AFC A 1 -5.040 6.176 -7.564 1.00 0.00 H new HETATM 0 HN12 AFC A 1 -5.007 7.689 -4.094 1.00 0.00 H new HETATM 0 HN11 AFC A 1 -4.583 8.576 -5.545 1.00 0.00 H new HETATM 0 HM AFC A 1 -4.528 5.524 -5.294 1.00 0.00 H new HETATM 0 HL2 AFC A 1 -2.830 7.226 -4.059 1.00 0.00 H new HETATM 0 HL1 AFC A 1 -2.116 7.322 -5.656 1.00 0.00 H new HETATM 0 HK2 AFC A 1 -1.980 4.767 -5.646 1.00 0.00 H new HETATM 0 HK1 AFC A 1 -2.479 4.812 -3.967 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 0.017 6.173 -5.068 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 0.003 4.609 -4.279 1.00 0.00 H new HETATM 0 HI2 AFC A 1 -1.223 6.026 -2.334 1.00 0.00 H new HETATM 0 HI1 AFC A 1 -0.351 7.345 -3.090 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.780 0.293 -1.514 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -1.820 0.981 -3.125 1.00 0.00 H new HETATM 0 HF2 AFC A 1 1.344 6.740 -1.709 1.00 0.00 H new HETATM 0 HF1 AFC A 1 1.659 5.500 -2.906 1.00 0.00 H new HETATM 0 HE2 AFC A 1 -0.344 4.793 -0.807 1.00 0.00 H new HETATM 0 HE1 AFC A 1 1.301 5.009 -0.244 1.00 0.00 H new HETATM 0 HD2 AFC A 1 1.700 2.878 -0.853 1.00 0.00 H new HETATM 0 HD1 AFC A 1 1.608 3.405 -2.522 1.00 0.00 H new HETATM 0 HB3 AFC A 1 -0.816 2.895 -2.575 1.00 0.00 H new HETATM 0 HB2 AFC A 1 -0.772 2.429 -0.886 1.00 0.00 H new HETATM 0 HA AFC A 1 0.755 0.879 -3.120 1.00 0.00 H new ATOM 47 N ASN A 2 -0.638 -1.954 -2.223 1.00 0.00 N ATOM 48 CA ASN A 2 -0.347 -3.315 -2.526 1.00 0.00 C ATOM 49 C ASN A 2 0.308 -3.602 -1.213 1.00 0.00 C ATOM 50 O ASN A 2 0.291 -2.744 -0.327 1.00 0.00 O ATOM 51 CB ASN A 2 0.587 -3.613 -3.745 1.00 0.00 C ATOM 52 CG ASN A 2 1.852 -2.747 -3.733 1.00 0.00 C ATOM 53 OD1 ASN A 2 2.808 -3.087 -3.027 1.00 0.00 O ATOM 54 ND2 ASN A 2 1.828 -1.600 -4.466 1.00 0.00 N ATOM 0 H ASN A 2 -0.433 -1.737 -1.248 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.204 -3.906 -2.848 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.870 -4.666 -3.735 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.039 -3.439 -4.671 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.629 -0.968 -4.451 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.009 -1.373 -5.031 1.00 0.00 H new HETATM 61 N DTY A 3 0.868 -4.809 -1.042 1.00 0.00 N HETATM 62 CA DTY A 3 1.473 -5.279 0.194 1.00 0.00 C HETATM 63 C DTY A 3 0.513 -5.191 1.356 1.00 0.00 C HETATM 64 O DTY A 3 0.908 -4.919 2.490 1.00 0.00 O HETATM 65 CB DTY A 3 1.949 -6.752 0.122 1.00 0.00 C HETATM 66 CG DTY A 3 3.020 -6.928 -0.926 1.00 0.00 C HETATM 67 CD1 DTY A 3 2.845 -7.830 -1.991 1.00 0.00 C HETATM 68 CD2 DTY A 3 4.228 -6.214 -0.836 1.00 0.00 C HETATM 69 CE1 DTY A 3 3.856 -8.012 -2.945 1.00 0.00 C HETATM 70 CE2 DTY A 3 5.238 -6.390 -1.790 1.00 0.00 C HETATM 71 CZ DTY A 3 5.052 -7.292 -2.847 1.00 0.00 C HETATM 72 OH DTY A 3 6.063 -7.489 -3.813 1.00 0.00 O HETATM 0 HH DTY A 3 6.830 -6.914 -3.606 1.00 0.00 H new HETATM 0 HE2 DTY A 3 6.168 -5.826 -1.711 1.00 0.00 H new HETATM 0 HE1 DTY A 3 3.710 -8.716 -3.765 1.00 0.00 H new HETATM 0 HD2 DTY A 3 4.380 -5.515 -0.014 1.00 0.00 H new HETATM 0 HD1 DTY A 3 1.915 -8.392 -2.075 1.00 0.00 H new HETATM 0 HB3 DTY A 3 2.333 -7.061 1.094 1.00 0.00 H new HETATM 0 HB2 DTY A 3 1.103 -7.400 -0.107 1.00 0.00 H new HETATM 0 HA DTY A 3 2.331 -4.623 0.340 1.00 0.00 H new HETATM 82 N DSG A 4 -0.789 -5.366 1.057 1.00 0.00 N HETATM 83 CA DSG A 4 -1.858 -5.003 1.919 1.00 0.00 C HETATM 84 C DSG A 4 -2.518 -4.068 0.965 1.00 0.00 C HETATM 85 O DSG A 4 -2.727 -4.428 -0.193 1.00 0.00 O HETATM 86 CB DSG A 4 -2.836 -6.152 2.273 1.00 0.00 C HETATM 87 CG DSG A 4 -4.016 -5.624 3.102 1.00 0.00 C HETATM 88 OD1 DSG A 4 -4.943 -5.008 2.557 1.00 0.00 O HETATM 89 ND2 DSG A 4 -3.978 -5.856 4.445 1.00 0.00 N HETATM 0 HD22 DSG A 4 -4.737 -5.526 5.041 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -3.190 -6.359 4.854 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -3.206 -6.616 1.359 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -2.309 -6.925 2.832 1.00 0.00 H new HETATM 0 HA DSG A 4 -1.548 -4.647 2.901 1.00 0.00 H new ATOM 96 N SER A 5 -2.781 -2.855 1.444 1.00 0.00 N ATOM 97 CA SER A 5 -3.609 -1.854 0.832 1.00 0.00 C ATOM 98 C SER A 5 -3.013 -0.613 1.414 1.00 0.00 C ATOM 99 O SER A 5 -2.430 0.217 0.724 1.00 0.00 O ATOM 100 CB SER A 5 -5.104 -1.952 1.228 1.00 0.00 C ATOM 101 OG SER A 5 -5.663 -3.196 0.824 1.00 0.00 O ATOM 0 H SER A 5 -2.388 -2.537 2.330 1.00 0.00 H new ATOM 0 HA SER A 5 -3.620 -1.925 -0.256 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.205 -1.838 2.307 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.659 -1.134 0.768 1.00 0.00 H new ATOM 0 HG SER A 5 -5.243 -3.923 1.330 1.00 0.00 H new ATOM 107 N GLU A 6 -3.032 -0.543 2.766 1.00 0.00 N ATOM 108 CA GLU A 6 -2.032 0.179 3.506 1.00 0.00 C ATOM 109 C GLU A 6 -0.983 -0.891 3.587 1.00 0.00 C ATOM 110 O GLU A 6 -1.331 -2.067 3.712 1.00 0.00 O ATOM 111 CB GLU A 6 -2.481 0.668 4.906 1.00 0.00 C ATOM 112 CG GLU A 6 -3.291 -0.356 5.722 1.00 0.00 C ATOM 113 CD GLU A 6 -3.632 0.245 7.087 1.00 0.00 C ATOM 114 OE1 GLU A 6 -4.349 1.282 7.119 1.00 0.00 O ATOM 115 OE2 GLU A 6 -3.178 -0.325 8.115 1.00 0.00 O ATOM 0 H GLU A 6 -3.743 -0.988 3.347 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.733 1.119 3.043 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.596 0.948 5.478 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.081 1.570 4.785 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.204 -0.622 5.190 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.717 -1.274 5.849 1.00 0.00 H new HETATM 123 N DSN A 7 0.280 -0.531 3.331 1.00 0.00 N HETATM 124 CA DSN A 7 1.166 -1.452 2.698 1.00 0.00 C HETATM 125 C DSN A 7 1.802 -0.489 1.766 1.00 0.00 C HETATM 126 O DSN A 7 1.721 0.721 1.982 1.00 0.00 O HETATM 127 CB DSN A 7 2.228 -2.130 3.594 1.00 0.00 C HETATM 128 OG DSN A 7 1.632 -3.157 4.381 1.00 0.00 O HETATM 0 HG DSN A 7 1.233 -3.830 3.792 1.00 0.00 H new HETATM 0 HB3 DSN A 7 3.020 -2.551 2.975 1.00 0.00 H new HETATM 0 HB2 DSN A 7 2.692 -1.388 4.244 1.00 0.00 H new HETATM 0 HA DSN A 7 0.660 -2.329 2.294 1.00 0.00 H new HETATM 0 H DSN A 7 0.275 0.449 3.048 1.00 0.00 H new ATOM 134 N THR A 8 2.398 -1.016 0.692 1.00 0.00 N ATOM 135 CA THR A 8 3.182 -0.350 -0.292 1.00 0.00 C ATOM 136 C THR A 8 2.329 0.112 -1.454 1.00 0.00 C ATOM 137 O THR A 8 2.833 0.270 -2.564 1.00 0.00 O ATOM 138 CB THR A 8 4.231 -1.361 -0.730 1.00 0.00 C ATOM 139 OG1 THR A 8 3.690 -2.686 -0.673 1.00 0.00 O ATOM 140 CG2 THR A 8 5.398 -1.283 0.277 1.00 0.00 C ATOM 0 H THR A 8 2.322 -2.014 0.493 1.00 0.00 H new ATOM 0 HA THR A 8 3.646 0.553 0.106 1.00 0.00 H new ATOM 0 HB THR A 8 4.554 -1.143 -1.748 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.602 -3.043 -1.582 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.172 -1.997 -0.006 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.815 -0.276 0.274 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.033 -1.521 1.276 1.00 0.00 H new TER 148 THR A 8