USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, 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 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= 1.09 K(o=2.2,f=-3.4) USER MOD Set 1.2: A 8 THR OG1 : rot 81:sc= 1.1 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 DSN OG : rot 51:sc= 1.27 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.173 0.524 -1.100 1.00 0.00 N HETATM 2 CA AFC A 1 0.257 1.190 -2.007 1.00 0.00 C HETATM 3 CB AFC A 1 0.144 2.698 -1.656 1.00 0.00 C HETATM 4 C AFC A 1 -1.259 -0.700 -2.702 1.00 0.00 C HETATM 5 O AFC A 1 -1.703 -0.886 -3.834 1.00 0.00 O HETATM 6 CD AFC A 1 -0.380 3.049 -0.242 1.00 0.00 C HETATM 7 CE AFC A 1 0.685 3.150 0.869 1.00 0.00 C HETATM 8 CF AFC A 1 1.538 4.428 0.826 1.00 0.00 C HETATM 9 CI AFC A 1 2.979 4.206 1.317 1.00 0.00 C HETATM 10 CJ AFC A 1 3.929 3.698 0.220 1.00 0.00 C HETATM 11 CK AFC A 1 4.428 4.802 -0.730 1.00 0.00 C HETATM 12 CL AFC A 1 4.327 4.425 -2.217 1.00 0.00 C HETATM 13 CM AFC A 1 4.207 5.657 -3.144 1.00 0.00 C HETATM 14 CN2 AFC A 1 2.776 6.226 -3.192 1.00 0.00 C HETATM 15 CN1 AFC A 1 4.726 5.234 -4.536 1.00 0.00 C HETATM 16 CO1 AFC A 1 4.580 6.334 -5.591 1.00 0.00 C HETATM 17 CG AFC A 1 -1.210 0.657 -2.078 1.00 0.00 C HETATM 0 HO13 AFC A 1 3.528 6.599 -5.698 1.00 0.00 H new HETATM 0 HO12 AFC A 1 5.146 7.213 -5.281 1.00 0.00 H new HETATM 0 HO11 AFC A 1 4.962 5.975 -6.546 1.00 0.00 H new HETATM 0 HN23 AFC A 1 2.093 5.462 -3.562 1.00 0.00 H new HETATM 0 HN22 AFC A 1 2.472 6.531 -2.191 1.00 0.00 H new HETATM 0 HN21 AFC A 1 2.750 7.089 -3.857 1.00 0.00 H new HETATM 0 HN12 AFC A 1 5.776 4.953 -4.456 1.00 0.00 H new HETATM 0 HN11 AFC A 1 4.183 4.348 -4.866 1.00 0.00 H new HETATM 0 HM AFC A 1 4.810 6.477 -2.755 1.00 0.00 H new HETATM 0 HL2 AFC A 1 5.207 3.848 -2.501 1.00 0.00 H new HETATM 0 HL1 AFC A 1 3.461 3.780 -2.365 1.00 0.00 H new HETATM 0 HK2 AFC A 1 3.851 5.710 -0.554 1.00 0.00 H new HETATM 0 HK1 AFC A 1 5.466 5.033 -0.492 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 4.789 3.220 0.690 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 3.418 2.933 -0.364 1.00 0.00 H new HETATM 0 HI2 AFC A 1 3.367 5.143 1.717 1.00 0.00 H new HETATM 0 HI1 AFC A 1 2.968 3.489 2.138 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.634 0.615 -1.075 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -1.824 1.349 -2.655 1.00 0.00 H new HETATM 0 HF2 AFC A 1 1.563 4.808 -0.195 1.00 0.00 H new HETATM 0 HF1 AFC A 1 1.065 5.195 1.440 1.00 0.00 H new HETATM 0 HE2 AFC A 1 0.187 3.094 1.837 1.00 0.00 H new HETATM 0 HE1 AFC A 1 1.346 2.286 0.800 1.00 0.00 H new HETATM 0 HD2 AFC A 1 -0.909 4.000 -0.298 1.00 0.00 H new HETATM 0 HD1 AFC A 1 -1.111 2.295 0.050 1.00 0.00 H new HETATM 0 HB3 AFC A 1 1.129 3.149 -1.775 1.00 0.00 H new HETATM 0 HB2 AFC A 1 -0.512 3.169 -2.388 1.00 0.00 H new HETATM 0 HA AFC A 1 0.714 0.984 -2.975 1.00 0.00 H new ATOM 47 N ASN A 2 -0.692 -1.665 -1.981 1.00 0.00 N ATOM 48 CA ASN A 2 -0.478 -3.021 -2.346 1.00 0.00 C ATOM 49 C ASN A 2 0.264 -3.367 -1.102 1.00 0.00 C ATOM 50 O ASN A 2 0.496 -2.497 -0.266 1.00 0.00 O ATOM 51 CB ASN A 2 0.358 -3.310 -3.635 1.00 0.00 C ATOM 52 CG ASN A 2 1.586 -2.403 -3.815 1.00 0.00 C ATOM 53 OD1 ASN A 2 2.675 -2.724 -3.325 1.00 0.00 O ATOM 54 ND2 ASN A 2 1.405 -1.260 -4.536 1.00 0.00 N ATOM 0 H ASN A 2 -0.346 -1.475 -1.040 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.379 -3.570 -2.619 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.689 -4.348 -3.613 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.290 -3.200 -4.505 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.188 -0.626 -4.691 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.486 -1.039 -4.920 1.00 0.00 H new HETATM 61 N DTY A 3 0.625 -4.637 -0.908 1.00 0.00 N HETATM 62 CA DTY A 3 1.265 -5.074 0.318 1.00 0.00 C HETATM 63 C DTY A 3 0.272 -5.064 1.454 1.00 0.00 C HETATM 64 O DTY A 3 0.613 -4.742 2.593 1.00 0.00 O HETATM 65 CB DTY A 3 1.865 -6.497 0.216 1.00 0.00 C HETATM 66 CG DTY A 3 3.020 -6.489 -0.752 1.00 0.00 C HETATM 67 CD1 DTY A 3 2.963 -7.202 -1.961 1.00 0.00 C HETATM 68 CD2 DTY A 3 4.175 -5.744 -0.456 1.00 0.00 C HETATM 69 CE1 DTY A 3 4.039 -7.165 -2.860 1.00 0.00 C HETATM 70 CE2 DTY A 3 5.247 -5.697 -1.353 1.00 0.00 C HETATM 71 CZ DTY A 3 5.180 -6.406 -2.559 1.00 0.00 C HETATM 72 OH DTY A 3 6.253 -6.367 -3.475 1.00 0.00 O HETATM 0 HH DTY A 3 6.966 -5.796 -3.120 1.00 0.00 H new HETATM 0 HE2 DTY A 3 6.133 -5.109 -1.114 1.00 0.00 H new HETATM 0 HE1 DTY A 3 3.989 -7.726 -3.793 1.00 0.00 H new HETATM 0 HD2 DTY A 3 4.236 -5.196 0.484 1.00 0.00 H new HETATM 0 HD1 DTY A 3 2.076 -7.788 -2.202 1.00 0.00 H new HETATM 0 HB3 DTY A 3 2.202 -6.832 1.197 1.00 0.00 H new HETATM 0 HB2 DTY A 3 1.103 -7.201 -0.117 1.00 0.00 H new HETATM 0 HA DTY A 3 2.080 -4.374 0.499 1.00 0.00 H new HETATM 82 N DSG A 4 -0.993 -5.408 1.150 1.00 0.00 N HETATM 83 CA DSG A 4 -2.080 -5.445 2.098 1.00 0.00 C HETATM 84 C DSG A 4 -2.769 -4.106 2.142 1.00 0.00 C HETATM 85 O DSG A 4 -3.069 -3.607 3.225 1.00 0.00 O HETATM 86 CB DSG A 4 -3.131 -6.563 1.797 1.00 0.00 C HETATM 87 CG DSG A 4 -3.725 -6.495 0.377 1.00 0.00 C HETATM 88 OD1 DSG A 4 -3.040 -6.091 -0.574 1.00 0.00 O HETATM 89 ND2 DSG A 4 -5.018 -6.896 0.235 1.00 0.00 N HETATM 0 HD22 DSG A 4 -5.462 -6.872 -0.683 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -5.543 -7.221 1.047 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -2.662 -7.537 1.938 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -3.941 -6.492 2.523 1.00 0.00 H new HETATM 0 HA DSG A 4 -1.636 -5.680 3.065 1.00 0.00 H new ATOM 96 N SER A 5 -3.041 -3.511 0.957 1.00 0.00 N ATOM 97 CA SER A 5 -3.888 -2.349 0.737 1.00 0.00 C ATOM 98 C SER A 5 -3.317 -1.044 1.209 1.00 0.00 C ATOM 99 O SER A 5 -3.388 -0.049 0.494 1.00 0.00 O ATOM 100 CB SER A 5 -5.319 -2.504 1.299 1.00 0.00 C ATOM 101 OG SER A 5 -5.885 -3.738 0.872 1.00 0.00 O ATOM 0 H SER A 5 -2.644 -3.862 0.086 1.00 0.00 H new ATOM 0 HA SER A 5 -3.936 -2.310 -0.351 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.296 -2.464 2.388 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.941 -1.675 0.963 1.00 0.00 H new ATOM 0 HG SER A 5 -6.791 -3.826 1.236 1.00 0.00 H new ATOM 107 N GLU A 6 -2.733 -1.018 2.420 1.00 0.00 N ATOM 108 CA GLU A 6 -1.936 0.075 2.908 1.00 0.00 C ATOM 109 C GLU A 6 -0.574 -0.236 2.358 1.00 0.00 C ATOM 110 O GLU A 6 -0.337 -0.051 1.166 1.00 0.00 O ATOM 111 CB GLU A 6 -1.970 0.203 4.456 1.00 0.00 C ATOM 112 CG GLU A 6 -2.167 -1.123 5.225 1.00 0.00 C ATOM 113 CD GLU A 6 -2.141 -0.847 6.728 1.00 0.00 C ATOM 114 OE1 GLU A 6 -1.206 -1.341 7.410 1.00 0.00 O ATOM 115 OE2 GLU A 6 -3.064 -0.138 7.212 1.00 0.00 O ATOM 0 H GLU A 6 -2.816 -1.785 3.088 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.301 1.051 2.587 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.037 0.660 4.787 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.774 0.886 4.730 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.115 -1.581 4.945 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.381 -1.830 4.960 1.00 0.00 H new HETATM 123 N DSN A 7 0.333 -0.792 3.180 1.00 0.00 N HETATM 124 CA DSN A 7 1.500 -1.474 2.701 1.00 0.00 C HETATM 125 C DSN A 7 2.449 -0.590 1.934 1.00 0.00 C HETATM 126 O DSN A 7 3.069 0.329 2.467 1.00 0.00 O HETATM 127 CB DSN A 7 2.221 -2.220 3.829 1.00 0.00 C HETATM 128 OG DSN A 7 1.267 -3.036 4.506 1.00 0.00 O HETATM 0 HG DSN A 7 0.774 -3.574 3.852 1.00 0.00 H new HETATM 0 HB3 DSN A 7 3.027 -2.833 3.425 1.00 0.00 H new HETATM 0 HB2 DSN A 7 2.676 -1.513 4.522 1.00 0.00 H new HETATM 0 HA DSN A 7 1.134 -2.209 1.984 1.00 0.00 H new ATOM 134 N THR A 8 2.540 -0.886 0.626 1.00 0.00 N ATOM 135 CA THR A 8 3.380 -0.261 -0.343 1.00 0.00 C ATOM 136 C THR A 8 2.484 0.336 -1.403 1.00 0.00 C ATOM 137 O THR A 8 2.950 0.670 -2.492 1.00 0.00 O ATOM 138 CB THR A 8 4.352 -1.280 -0.928 1.00 0.00 C ATOM 139 OG1 THR A 8 3.746 -2.570 -1.027 1.00 0.00 O ATOM 140 CG2 THR A 8 5.555 -1.398 0.032 1.00 0.00 C ATOM 0 H THR A 8 1.975 -1.628 0.214 1.00 0.00 H new ATOM 0 HA THR A 8 3.983 0.527 0.107 1.00 0.00 H new ATOM 0 HB THR A 8 4.652 -0.950 -1.922 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.188 -2.608 -1.831 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.267 -2.122 -0.364 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.041 -0.427 0.128 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.208 -1.728 1.011 1.00 0.00 H new TER 148 THR A 8