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 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= 0.903 K(o=2.2,f=-3.9!) USER MOD Set 1.2: A 8 THR OG1 : rot 112:sc= 1.33 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 37:sc= 1.17 USER MOD Single : A 7 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.129 0.625 -1.068 1.00 0.00 N HETATM 2 CA AFC A 1 -0.075 0.716 -1.858 1.00 0.00 C HETATM 3 CB AFC A 1 -0.689 2.124 -1.674 1.00 0.00 C HETATM 4 C AFC A 1 -1.108 -1.692 -1.985 1.00 0.00 C HETATM 5 O AFC A 1 -2.113 -2.401 -1.980 1.00 0.00 O HETATM 6 CD AFC A 1 -1.130 2.432 -0.232 1.00 0.00 C HETATM 7 CE AFC A 1 -0.795 3.862 0.216 1.00 0.00 C HETATM 8 CF AFC A 1 -1.000 4.063 1.725 1.00 0.00 C HETATM 9 CI AFC A 1 -1.349 5.510 2.107 1.00 0.00 C HETATM 10 CJ AFC A 1 -1.882 5.646 3.543 1.00 0.00 C HETATM 11 CK AFC A 1 -0.813 5.405 4.623 1.00 0.00 C HETATM 12 CL AFC A 1 -0.981 4.063 5.355 1.00 0.00 C HETATM 13 CM AFC A 1 0.249 3.666 6.203 1.00 0.00 C HETATM 14 CN2 AFC A 1 1.422 3.174 5.332 1.00 0.00 C HETATM 15 CN1 AFC A 1 -0.254 2.638 7.248 1.00 0.00 C HETATM 16 CO1 AFC A 1 0.824 1.702 7.802 1.00 0.00 C HETATM 17 CG AFC A 1 -1.199 -0.285 -1.451 1.00 0.00 C HETATM 0 HO13 AFC A 1 1.263 1.129 6.985 1.00 0.00 H new HETATM 0 HO12 AFC A 1 1.601 2.290 8.291 1.00 0.00 H new HETATM 0 HO11 AFC A 1 0.377 1.020 8.525 1.00 0.00 H new HETATM 0 HN23 AFC A 1 1.109 2.301 4.760 1.00 0.00 H new HETATM 0 HN22 AFC A 1 1.724 3.967 4.648 1.00 0.00 H new HETATM 0 HN21 AFC A 1 2.263 2.907 5.972 1.00 0.00 H new HETATM 0 HN12 AFC A 1 -0.707 3.179 8.079 1.00 0.00 H new HETATM 0 HN11 AFC A 1 -1.040 2.035 6.794 1.00 0.00 H new HETATM 0 HM AFC A 1 0.674 4.525 6.723 1.00 0.00 H new HETATM 0 HL2 AFC A 1 -1.856 4.118 6.002 1.00 0.00 H new HETATM 0 HL1 AFC A 1 -1.175 3.280 4.622 1.00 0.00 H new HETATM 0 HK2 AFC A 1 0.174 5.438 4.162 1.00 0.00 H new HETATM 0 HK1 AFC A 1 -0.852 6.216 5.351 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 -2.299 6.644 3.673 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 -2.698 4.938 3.687 1.00 0.00 H new HETATM 0 HI2 AFC A 1 -0.461 6.133 1.995 1.00 0.00 H new HETATM 0 HI1 AFC A 1 -2.096 5.892 1.411 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.222 -0.340 -0.363 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -2.153 0.134 -1.769 1.00 0.00 H new HETATM 0 HF2 AFC A 1 -1.797 3.403 2.067 1.00 0.00 H new HETATM 0 HF1 AFC A 1 -0.092 3.765 2.250 1.00 0.00 H new HETATM 0 HE2 AFC A 1 0.240 4.088 -0.041 1.00 0.00 H new HETATM 0 HE1 AFC A 1 -1.421 4.568 -0.331 1.00 0.00 H new HETATM 0 HD2 AFC A 1 -2.205 2.275 -0.148 1.00 0.00 H new HETATM 0 HD1 AFC A 1 -0.651 1.725 0.445 1.00 0.00 H new HETATM 0 HB3 AFC A 1 0.041 2.871 -1.987 1.00 0.00 H new HETATM 0 HB2 AFC A 1 -1.550 2.223 -2.335 1.00 0.00 H new HETATM 0 HA AFC A 1 0.237 0.491 -2.878 1.00 0.00 H new HETATM 0 H AFC A 1 1.436 1.423 -0.512 1.00 0.00 H new ATOM 47 N ASN A 2 0.081 -2.182 -2.418 1.00 0.00 N ATOM 48 CA ASN A 2 0.213 -3.551 -2.879 1.00 0.00 C ATOM 49 C ASN A 2 0.273 -4.465 -1.684 1.00 0.00 C ATOM 50 O ASN A 2 -0.133 -5.627 -1.765 1.00 0.00 O ATOM 51 CB ASN A 2 1.383 -3.838 -3.877 1.00 0.00 C ATOM 52 CG ASN A 2 2.808 -3.662 -3.324 1.00 0.00 C ATOM 53 OD1 ASN A 2 3.019 -3.317 -2.158 1.00 0.00 O ATOM 54 ND2 ASN A 2 3.825 -3.911 -4.201 1.00 0.00 N ATOM 0 H ASN A 2 0.944 -1.640 -2.450 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.674 -3.746 -3.482 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.280 -4.861 -4.240 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.267 -3.181 -4.739 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.794 -3.813 -3.899 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.615 -4.195 -5.158 1.00 0.00 H new HETATM 61 N DTY A 3 0.715 -3.907 -0.524 1.00 0.00 N HETATM 62 CA DTY A 3 0.867 -4.499 0.794 1.00 0.00 C HETATM 63 C DTY A 3 -0.479 -4.628 1.438 1.00 0.00 C HETATM 64 O DTY A 3 -0.717 -4.234 2.577 1.00 0.00 O HETATM 65 CB DTY A 3 1.555 -5.894 0.859 1.00 0.00 C HETATM 66 CG DTY A 3 2.881 -5.895 0.154 1.00 0.00 C HETATM 67 CD1 DTY A 3 3.053 -6.615 -1.042 1.00 0.00 C HETATM 68 CD2 DTY A 3 3.970 -5.182 0.679 1.00 0.00 C HETATM 69 CE1 DTY A 3 4.283 -6.609 -1.711 1.00 0.00 C HETATM 70 CE2 DTY A 3 5.200 -5.167 0.012 1.00 0.00 C HETATM 71 CZ DTY A 3 5.355 -5.874 -1.190 1.00 0.00 C HETATM 72 OH DTY A 3 6.580 -5.838 -1.886 1.00 0.00 O HETATM 0 HH DTY A 3 7.220 -5.284 -1.393 1.00 0.00 H new HETATM 0 HE2 DTY A 3 6.038 -4.606 0.426 1.00 0.00 H new HETATM 0 HE1 DTY A 3 4.406 -7.175 -2.635 1.00 0.00 H new HETATM 0 HD2 DTY A 3 3.857 -4.635 1.615 1.00 0.00 H new HETATM 0 HD1 DTY A 3 2.219 -7.184 -1.453 1.00 0.00 H new HETATM 0 HB3 DTY A 3 1.697 -6.181 1.901 1.00 0.00 H new HETATM 0 HB2 DTY A 3 0.903 -6.642 0.408 1.00 0.00 H new HETATM 0 HA DTY A 3 1.537 -3.813 1.313 1.00 0.00 H new HETATM 82 N DSG A 4 -1.407 -5.203 0.663 1.00 0.00 N HETATM 83 CA DSG A 4 -2.686 -5.716 1.054 1.00 0.00 C HETATM 84 C DSG A 4 -3.701 -4.619 0.944 1.00 0.00 C HETATM 85 O DSG A 4 -4.857 -4.876 0.609 1.00 0.00 O HETATM 86 CB DSG A 4 -3.152 -6.868 0.118 1.00 0.00 C HETATM 87 CG DSG A 4 -2.180 -8.054 0.148 1.00 0.00 C HETATM 88 OD1 DSG A 4 -2.353 -8.975 0.952 1.00 0.00 O HETATM 89 ND2 DSG A 4 -1.146 -8.050 -0.747 1.00 0.00 N HETATM 0 HD22 DSG A 4 -0.478 -8.821 -0.758 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -1.042 -7.276 -1.403 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -4.144 -7.203 0.420 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -3.239 -6.495 -0.902 1.00 0.00 H new HETATM 0 HA DSG A 4 -2.596 -6.092 2.073 1.00 0.00 H new ATOM 96 N SER A 5 -3.300 -3.366 1.243 1.00 0.00 N ATOM 97 CA SER A 5 -4.158 -2.205 1.215 1.00 0.00 C ATOM 98 C SER A 5 -3.304 -1.068 1.667 1.00 0.00 C ATOM 99 O SER A 5 -3.341 0.018 1.093 1.00 0.00 O ATOM 100 CB SER A 5 -5.370 -2.247 2.185 1.00 0.00 C ATOM 101 OG SER A 5 -6.380 -3.109 1.680 1.00 0.00 O ATOM 0 H SER A 5 -2.342 -3.148 1.516 1.00 0.00 H new ATOM 0 HA SER A 5 -4.569 -2.132 0.208 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.046 -2.592 3.167 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.773 -1.243 2.317 1.00 0.00 H new ATOM 0 HG SER A 5 -5.963 -3.884 1.248 1.00 0.00 H new ATOM 107 N GLU A 6 -2.517 -1.293 2.741 1.00 0.00 N ATOM 108 CA GLU A 6 -1.633 -0.295 3.274 1.00 0.00 C ATOM 109 C GLU A 6 -0.271 -0.653 2.758 1.00 0.00 C ATOM 110 O GLU A 6 -0.146 -1.341 1.744 1.00 0.00 O ATOM 111 CB GLU A 6 -1.688 -0.204 4.824 1.00 0.00 C ATOM 112 CG GLU A 6 -1.509 -1.540 5.570 1.00 0.00 C ATOM 113 CD GLU A 6 -1.558 -1.282 7.076 1.00 0.00 C ATOM 114 OE1 GLU A 6 -2.615 -0.792 7.558 1.00 0.00 O ATOM 115 OE2 GLU A 6 -0.542 -1.568 7.763 1.00 0.00 O ATOM 0 H GLU A 6 -2.494 -2.179 3.246 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.926 0.704 2.952 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.914 0.486 5.158 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.646 0.228 5.112 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.294 -2.239 5.283 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.558 -1.998 5.298 1.00 0.00 H new HETATM 123 N DSN A 7 0.801 -0.177 3.423 1.00 0.00 N HETATM 124 CA DSN A 7 2.152 -0.424 3.007 1.00 0.00 C HETATM 125 C DSN A 7 2.415 0.311 1.723 1.00 0.00 C HETATM 126 O DSN A 7 2.008 1.459 1.546 1.00 0.00 O HETATM 127 CB DSN A 7 3.177 0.045 4.061 1.00 0.00 C HETATM 128 OG DSN A 7 2.747 -0.376 5.352 1.00 0.00 O HETATM 0 HG DSN A 7 3.396 -0.082 6.025 1.00 0.00 H new HETATM 0 HB3 DSN A 7 4.160 -0.369 3.839 1.00 0.00 H new HETATM 0 HB2 DSN A 7 3.275 1.130 4.033 1.00 0.00 H new HETATM 0 HA DSN A 7 2.266 -1.500 2.875 1.00 0.00 H new ATOM 134 N THR A 8 3.070 -0.365 0.770 1.00 0.00 N ATOM 135 CA THR A 8 3.445 0.110 -0.528 1.00 0.00 C ATOM 136 C THR A 8 2.261 0.025 -1.467 1.00 0.00 C ATOM 137 O THR A 8 2.320 -0.560 -2.546 1.00 0.00 O ATOM 138 CB THR A 8 4.593 -0.778 -0.977 1.00 0.00 C ATOM 139 OG1 THR A 8 4.415 -2.096 -0.445 1.00 0.00 O ATOM 140 CG2 THR A 8 5.895 -0.202 -0.381 1.00 0.00 C ATOM 0 H THR A 8 3.365 -1.330 0.918 1.00 0.00 H new ATOM 0 HA THR A 8 3.755 1.155 -0.518 1.00 0.00 H new ATOM 0 HB THR A 8 4.631 -0.817 -2.066 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.215 -2.719 -1.175 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.739 -0.820 -0.687 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.041 0.816 -0.742 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.825 -0.195 0.707 1.00 0.00 H new TER 148 THR A 8