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 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 7 DSN H2 : A 7 DSN N : A 6 GLU C :(H bumps) USER MOD Set 1.1: A 2 ASN : amide:sc= 1.01 K(o=2.3,f=-3.5!) USER MOD Set 1.2: A 8 THR OG1 : rot 71:sc= 1.27 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 28:sc= 0.811 USER MOD Single : A 7 DSN OG : rot -74:sc= 1.29 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.268 0.508 -1.198 1.00 0.00 N HETATM 2 CA AFC A 1 0.447 1.139 -2.213 1.00 0.00 C HETATM 3 CB AFC A 1 0.365 2.660 -1.935 1.00 0.00 C HETATM 4 C AFC A 1 -1.093 -0.742 -2.903 1.00 0.00 C HETATM 5 O AFC A 1 -1.527 -0.943 -4.037 1.00 0.00 O HETATM 6 CD AFC A 1 -0.017 3.012 -0.485 1.00 0.00 C HETATM 7 CE AFC A 1 -0.502 4.462 -0.310 1.00 0.00 C HETATM 8 CF AFC A 1 -1.905 4.573 0.313 1.00 0.00 C HETATM 9 CI AFC A 1 -3.045 4.224 -0.665 1.00 0.00 C HETATM 10 CJ AFC A 1 -3.882 3.005 -0.243 1.00 0.00 C HETATM 11 CK AFC A 1 -5.276 3.356 0.307 1.00 0.00 C HETATM 12 CL AFC A 1 -5.259 3.748 1.794 1.00 0.00 C HETATM 13 CM AFC A 1 -6.603 4.290 2.339 1.00 0.00 C HETATM 14 CN2 AFC A 1 -7.791 3.346 2.080 1.00 0.00 C HETATM 15 CN1 AFC A 1 -6.828 5.710 1.766 1.00 0.00 C HETATM 16 CO1 AFC A 1 -8.028 6.425 2.394 1.00 0.00 C HETATM 17 CG AFC A 1 -1.025 0.638 -2.328 1.00 0.00 C HETATM 0 HO13 AFC A 1 -8.933 5.847 2.210 1.00 0.00 H new HETATM 0 HO12 AFC A 1 -7.872 6.523 3.468 1.00 0.00 H new HETATM 0 HO11 AFC A 1 -8.134 7.415 1.951 1.00 0.00 H new HETATM 0 HN23 AFC A 1 -7.909 3.196 1.007 1.00 0.00 H new HETATM 0 HN22 AFC A 1 -7.605 2.386 2.562 1.00 0.00 H new HETATM 0 HN21 AFC A 1 -8.701 3.786 2.487 1.00 0.00 H new HETATM 0 HN12 AFC A 1 -5.931 6.307 1.927 1.00 0.00 H new HETATM 0 HN11 AFC A 1 -6.976 5.642 0.688 1.00 0.00 H new HETATM 0 HM AFC A 1 -6.543 4.346 3.426 1.00 0.00 H new HETATM 0 HL2 AFC A 1 -4.970 2.877 2.381 1.00 0.00 H new HETATM 0 HL1 AFC A 1 -4.490 4.505 1.947 1.00 0.00 H new HETATM 0 HK2 AFC A 1 -5.692 4.179 -0.274 1.00 0.00 H new HETATM 0 HK1 AFC A 1 -5.939 2.502 0.171 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 -3.999 2.344 -1.102 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 -3.334 2.448 0.517 1.00 0.00 H new HETATM 0 HI2 AFC A 1 -3.703 5.087 -0.762 1.00 0.00 H new HETATM 0 HI1 AFC A 1 -2.619 4.035 -1.650 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.491 0.646 -1.343 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -1.595 1.323 -2.955 1.00 0.00 H new HETATM 0 HF2 AFC A 1 -1.963 3.911 1.177 1.00 0.00 H new HETATM 0 HF1 AFC A 1 -2.051 5.589 0.680 1.00 0.00 H new HETATM 0 HE2 AFC A 1 0.208 5.000 0.317 1.00 0.00 H new HETATM 0 HE1 AFC A 1 -0.506 4.955 -1.282 1.00 0.00 H new HETATM 0 HD2 AFC A 1 -0.801 2.333 -0.150 1.00 0.00 H new HETATM 0 HD1 AFC A 1 0.846 2.846 0.160 1.00 0.00 H new HETATM 0 HB3 AFC A 1 1.329 3.114 -2.166 1.00 0.00 H new HETATM 0 HB2 AFC A 1 -0.367 3.104 -2.610 1.00 0.00 H new HETATM 0 HA AFC A 1 0.946 0.877 -3.146 1.00 0.00 H new ATOM 47 N ASN A 2 -0.604 -1.726 -2.141 1.00 0.00 N ATOM 48 CA ASN A 2 -0.499 -3.103 -2.489 1.00 0.00 C ATOM 49 C ASN A 2 0.131 -3.530 -1.206 1.00 0.00 C ATOM 50 O ASN A 2 0.177 -2.729 -0.269 1.00 0.00 O ATOM 51 CB ASN A 2 0.364 -3.463 -3.746 1.00 0.00 C ATOM 52 CG ASN A 2 1.735 -2.775 -3.761 1.00 0.00 C ATOM 53 OD1 ASN A 2 2.642 -3.192 -3.030 1.00 0.00 O ATOM 54 ND2 ASN A 2 1.874 -1.694 -4.578 1.00 0.00 N ATOM 0 H ASN A 2 -0.252 -1.543 -1.201 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.432 -3.571 -2.802 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.507 -4.543 -3.782 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.184 -3.184 -4.646 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.758 -1.187 -4.607 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.094 -1.392 -5.161 1.00 0.00 H new HETATM 61 N DTY A 3 0.617 -4.783 -1.137 1.00 0.00 N HETATM 62 CA DTY A 3 1.359 -5.354 -0.026 1.00 0.00 C HETATM 63 C DTY A 3 0.629 -5.205 1.275 1.00 0.00 C HETATM 64 O DTY A 3 1.216 -4.830 2.291 1.00 0.00 O HETATM 65 CB DTY A 3 1.680 -6.855 -0.238 1.00 0.00 C HETATM 66 CG DTY A 3 2.471 -7.019 -1.508 1.00 0.00 C HETATM 67 CD1 DTY A 3 3.735 -6.420 -1.634 1.00 0.00 C HETATM 68 CD2 DTY A 3 1.949 -7.738 -2.598 1.00 0.00 C HETATM 69 CE1 DTY A 3 4.461 -6.526 -2.826 1.00 0.00 C HETATM 70 CE2 DTY A 3 2.674 -7.851 -3.789 1.00 0.00 C HETATM 71 CZ DTY A 3 3.931 -7.243 -3.907 1.00 0.00 C HETATM 72 OH DTY A 3 4.653 -7.350 -5.116 1.00 0.00 O HETATM 0 HH DTY A 3 4.139 -7.883 -5.758 1.00 0.00 H new HETATM 0 HE2 DTY A 3 2.261 -8.413 -4.627 1.00 0.00 H new HETATM 0 HE1 DTY A 3 5.438 -6.051 -2.913 1.00 0.00 H new HETATM 0 HD2 DTY A 3 0.971 -8.211 -2.514 1.00 0.00 H new HETATM 0 HD1 DTY A 3 4.155 -5.866 -0.794 1.00 0.00 H new HETATM 0 HB3 DTY A 3 2.247 -7.241 0.609 1.00 0.00 H new HETATM 0 HB2 DTY A 3 0.757 -7.432 -0.294 1.00 0.00 H new HETATM 0 HA DTY A 3 2.292 -4.792 0.014 1.00 0.00 H new HETATM 82 N DSG A 4 -0.699 -5.425 1.241 1.00 0.00 N HETATM 83 CA DSG A 4 -1.568 -4.895 2.236 1.00 0.00 C HETATM 84 C DSG A 4 -2.591 -4.277 1.348 1.00 0.00 C HETATM 85 O DSG A 4 -3.204 -4.943 0.514 1.00 0.00 O HETATM 86 CB DSG A 4 -2.228 -5.912 3.198 1.00 0.00 C HETATM 87 CG DSG A 4 -3.264 -5.250 4.125 1.00 0.00 C HETATM 88 OD1 DSG A 4 -4.375 -5.771 4.262 1.00 0.00 O HETATM 89 ND2 DSG A 4 -2.917 -4.091 4.761 1.00 0.00 N HETATM 0 HD22 DSG A 4 -3.583 -3.630 5.381 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -1.992 -3.687 4.616 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -2.712 -6.697 2.617 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -1.457 -6.391 3.801 1.00 0.00 H new HETATM 0 HA DSG A 4 -1.042 -4.252 2.941 1.00 0.00 H new HETATM 0 H DSG A 4 -0.916 -5.296 0.253 1.00 0.00 H new ATOM 96 N SER A 5 -2.755 -2.971 1.506 1.00 0.00 N ATOM 97 CA SER A 5 -3.687 -2.125 0.823 1.00 0.00 C ATOM 98 C SER A 5 -3.198 -0.806 1.320 1.00 0.00 C ATOM 99 O SER A 5 -2.716 0.021 0.557 1.00 0.00 O ATOM 100 CB SER A 5 -5.164 -2.385 1.193 1.00 0.00 C ATOM 101 OG SER A 5 -5.584 -3.616 0.614 1.00 0.00 O ATOM 0 H SER A 5 -2.187 -2.447 2.172 1.00 0.00 H new ATOM 0 HA SER A 5 -3.710 -2.254 -0.259 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.279 -2.422 2.276 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.790 -1.568 0.834 1.00 0.00 H new ATOM 0 HG SER A 5 -4.811 -4.210 0.513 1.00 0.00 H new ATOM 107 N GLU A 6 -3.165 -0.655 2.664 1.00 0.00 N ATOM 108 CA GLU A 6 -2.185 0.183 3.309 1.00 0.00 C ATOM 109 C GLU A 6 -1.064 -0.805 3.476 1.00 0.00 C ATOM 110 O GLU A 6 -1.318 -1.967 3.797 1.00 0.00 O ATOM 111 CB GLU A 6 -2.630 0.759 4.675 1.00 0.00 C ATOM 112 CG GLU A 6 -3.467 -0.202 5.538 1.00 0.00 C ATOM 113 CD GLU A 6 -3.756 0.461 6.887 1.00 0.00 C ATOM 114 OE1 GLU A 6 -4.948 0.769 7.156 1.00 0.00 O ATOM 115 OE2 GLU A 6 -2.786 0.666 7.663 1.00 0.00 O ATOM 0 H GLU A 6 -3.815 -1.112 3.304 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.954 1.084 2.741 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.743 1.051 5.237 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.209 1.666 4.500 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.401 -0.447 5.031 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.930 -1.139 5.687 1.00 0.00 H new HETATM 123 N DSN A 7 0.169 -0.428 3.116 1.00 0.00 N HETATM 124 CA DSN A 7 1.120 -1.393 2.670 1.00 0.00 C HETATM 125 C DSN A 7 1.805 -0.518 1.673 1.00 0.00 C HETATM 126 O DSN A 7 1.628 0.702 1.719 1.00 0.00 O HETATM 127 CB DSN A 7 2.083 -1.943 3.752 1.00 0.00 C HETATM 128 OG DSN A 7 2.885 -3.012 3.250 1.00 0.00 O HETATM 0 HG DSN A 7 2.338 -3.821 3.167 1.00 0.00 H new HETATM 0 HB3 DSN A 7 2.728 -1.140 4.107 1.00 0.00 H new HETATM 0 HB2 DSN A 7 1.507 -2.292 4.609 1.00 0.00 H new HETATM 0 HA DSN A 7 0.693 -2.331 2.315 1.00 0.00 H new HETATM 0 H DSN A 7 0.167 0.510 2.714 1.00 0.00 H new ATOM 134 N THR A 8 2.527 -1.121 0.717 1.00 0.00 N ATOM 135 CA THR A 8 3.323 -0.506 -0.300 1.00 0.00 C ATOM 136 C THR A 8 2.501 0.018 -1.458 1.00 0.00 C ATOM 137 O THR A 8 2.975 0.042 -2.592 1.00 0.00 O ATOM 138 CB THR A 8 4.325 -1.560 -0.760 1.00 0.00 C ATOM 139 OG1 THR A 8 3.719 -2.855 -0.749 1.00 0.00 O ATOM 140 CG2 THR A 8 5.481 -1.582 0.260 1.00 0.00 C ATOM 0 H THR A 8 2.556 -2.138 0.649 1.00 0.00 H new ATOM 0 HA THR A 8 3.825 0.373 0.104 1.00 0.00 H new ATOM 0 HB THR A 8 4.668 -1.323 -1.767 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.062 -2.915 -1.473 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.217 -2.328 -0.040 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.953 -0.600 0.296 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.091 -1.834 1.246 1.00 0.00 H new TER 148 THR A 8