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= 0.978 K(o=2.4,f=-3.1) USER MOD Set 1.2: A 8 THR OG1 : rot 111:sc= 1.38 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 -4:sc= 1.16 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.393 0.640 -1.333 1.00 0.00 N HETATM 2 CA AFC A 1 0.552 1.323 -2.291 1.00 0.00 C HETATM 3 CB AFC A 1 0.394 2.809 -1.884 1.00 0.00 C HETATM 4 C AFC A 1 -0.960 -0.589 -2.944 1.00 0.00 C HETATM 5 O AFC A 1 -1.220 -0.814 -4.125 1.00 0.00 O HETATM 6 CD AFC A 1 1.721 3.530 -1.591 1.00 0.00 C HETATM 7 CE AFC A 1 1.529 4.989 -1.144 1.00 0.00 C HETATM 8 CF AFC A 1 1.398 5.990 -2.302 1.00 0.00 C HETATM 9 CI AFC A 1 2.758 6.482 -2.823 1.00 0.00 C HETATM 10 CJ AFC A 1 2.653 7.630 -3.842 1.00 0.00 C HETATM 11 CK AFC A 1 2.308 9.007 -3.241 1.00 0.00 C HETATM 12 CL AFC A 1 3.343 9.547 -2.238 1.00 0.00 C HETATM 13 CM AFC A 1 3.377 11.094 -2.132 1.00 0.00 C HETATM 14 CN2 AFC A 1 4.594 11.596 -1.334 1.00 0.00 C HETATM 15 CN1 AFC A 1 2.031 11.626 -1.569 1.00 0.00 C HETATM 16 CO1 AFC A 1 1.684 11.139 -0.156 1.00 0.00 C HETATM 17 CG AFC A 1 -0.912 0.808 -2.411 1.00 0.00 C HETATM 0 HO13 AFC A 1 1.616 10.051 -0.152 1.00 0.00 H new HETATM 0 HO12 AFC A 1 2.461 11.456 0.539 1.00 0.00 H new HETATM 0 HO11 AFC A 1 0.728 11.563 0.150 1.00 0.00 H new HETATM 0 HN23 AFC A 1 4.560 11.189 -0.324 1.00 0.00 H new HETATM 0 HN22 AFC A 1 5.511 11.271 -1.826 1.00 0.00 H new HETATM 0 HN21 AFC A 1 4.574 12.685 -1.287 1.00 0.00 H new HETATM 0 HN12 AFC A 1 2.061 12.716 -1.565 1.00 0.00 H new HETATM 0 HN11 AFC A 1 1.229 11.332 -2.246 1.00 0.00 H new HETATM 0 HM AFC A 1 3.498 11.500 -3.136 1.00 0.00 H new HETATM 0 HL2 AFC A 1 3.130 9.131 -1.253 1.00 0.00 H new HETATM 0 HL1 AFC A 1 4.332 9.192 -2.527 1.00 0.00 H new HETATM 0 HK2 AFC A 1 2.199 9.726 -4.053 1.00 0.00 H new HETATM 0 HK1 AFC A 1 1.341 8.939 -2.743 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 3.601 7.710 -4.375 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 1.893 7.372 -4.580 1.00 0.00 H new HETATM 0 HI2 AFC A 1 3.362 6.812 -1.978 1.00 0.00 H new HETATM 0 HI1 AFC A 1 3.284 5.646 -3.284 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.392 0.842 -1.433 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -1.479 1.469 -3.067 1.00 0.00 H new HETATM 0 HF2 AFC A 1 0.849 5.523 -3.119 1.00 0.00 H new HETATM 0 HF1 AFC A 1 0.810 6.846 -1.971 1.00 0.00 H new HETATM 0 HE2 AFC A 1 0.637 5.052 -0.521 1.00 0.00 H new HETATM 0 HE1 AFC A 1 2.374 5.280 -0.520 1.00 0.00 H new HETATM 0 HD2 AFC A 1 2.259 2.986 -0.815 1.00 0.00 H new HETATM 0 HD1 AFC A 1 2.344 3.509 -2.485 1.00 0.00 H new HETATM 0 HB3 AFC A 1 -0.125 3.339 -2.683 1.00 0.00 H new HETATM 0 HB2 AFC A 1 -0.240 2.866 -0.999 1.00 0.00 H new HETATM 0 HA AFC A 1 1.066 1.149 -3.236 1.00 0.00 H new ATOM 47 N ASN A 2 -0.658 -1.558 -2.072 1.00 0.00 N ATOM 48 CA ASN A 2 -0.569 -2.960 -2.314 1.00 0.00 C ATOM 49 C ASN A 2 0.050 -3.283 -0.994 1.00 0.00 C ATOM 50 O ASN A 2 -0.019 -2.454 -0.086 1.00 0.00 O ATOM 51 CB ASN A 2 0.263 -3.469 -3.537 1.00 0.00 C ATOM 52 CG ASN A 2 1.634 -2.792 -3.677 1.00 0.00 C ATOM 53 OD1 ASN A 2 2.605 -3.208 -3.033 1.00 0.00 O ATOM 54 ND2 ASN A 2 1.700 -1.725 -4.522 1.00 0.00 N ATOM 0 H ASN A 2 -0.455 -1.336 -1.097 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.509 -3.430 -2.603 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.407 -4.545 -3.444 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.310 -3.302 -4.449 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.582 -1.228 -4.647 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.868 -1.424 -5.029 1.00 0.00 H new HETATM 61 N DTY A 3 0.641 -4.478 -0.841 1.00 0.00 N HETATM 62 CA DTY A 3 1.216 -4.969 0.395 1.00 0.00 C HETATM 63 C DTY A 3 0.206 -4.986 1.511 1.00 0.00 C HETATM 64 O DTY A 3 0.506 -4.614 2.641 1.00 0.00 O HETATM 65 CB DTY A 3 1.750 -6.420 0.275 1.00 0.00 C HETATM 66 CG DTY A 3 2.893 -6.482 -0.697 1.00 0.00 C HETATM 67 CD1 DTY A 3 4.130 -5.918 -0.351 1.00 0.00 C HETATM 68 CD2 DTY A 3 2.756 -7.113 -1.947 1.00 0.00 C HETATM 69 CE1 DTY A 3 5.211 -5.968 -1.236 1.00 0.00 C HETATM 70 CE2 DTY A 3 3.839 -7.171 -2.833 1.00 0.00 C HETATM 71 CZ DTY A 3 5.069 -6.596 -2.481 1.00 0.00 C HETATM 72 OH DTY A 3 6.157 -6.665 -3.379 1.00 0.00 O HETATM 0 HH DTY A 3 5.880 -7.137 -4.192 1.00 0.00 H new HETATM 0 HE2 DTY A 3 3.726 -7.664 -3.798 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.164 -5.519 -0.958 1.00 0.00 H new HETATM 0 HD2 DTY A 3 1.802 -7.559 -2.227 1.00 0.00 H new HETATM 0 HD1 DTY A 3 4.250 -5.435 0.619 1.00 0.00 H new HETATM 0 HB3 DTY A 3 2.077 -6.775 1.252 1.00 0.00 H new HETATM 0 HB2 DTY A 3 0.949 -7.082 -0.054 1.00 0.00 H new HETATM 0 HA DTY A 3 2.034 -4.281 0.609 1.00 0.00 H new HETATM 82 N DSG A 4 -1.027 -5.428 1.197 1.00 0.00 N HETATM 83 CA DSG A 4 -2.127 -5.512 2.128 1.00 0.00 C HETATM 84 C DSG A 4 -2.891 -4.216 2.106 1.00 0.00 C HETATM 85 O DSG A 4 -3.442 -3.790 3.120 1.00 0.00 O HETATM 86 CB DSG A 4 -3.099 -6.688 1.794 1.00 0.00 C HETATM 87 CG DSG A 4 -3.695 -6.589 0.375 1.00 0.00 C HETATM 88 OD1 DSG A 4 -2.977 -6.259 -0.578 1.00 0.00 O HETATM 89 ND2 DSG A 4 -5.026 -6.839 0.238 1.00 0.00 N HETATM 0 HD22 DSG A 4 -5.463 -6.785 -0.682 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -5.586 -7.080 1.055 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -2.565 -7.633 1.893 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -3.909 -6.701 2.523 1.00 0.00 H new HETATM 0 HA DSG A 4 -1.710 -5.701 3.117 1.00 0.00 H new ATOM 96 N SER A 5 -2.961 -3.579 0.915 1.00 0.00 N ATOM 97 CA SER A 5 -3.641 -2.335 0.623 1.00 0.00 C ATOM 98 C SER A 5 -2.913 -1.169 1.230 1.00 0.00 C ATOM 99 O SER A 5 -2.369 -0.329 0.515 1.00 0.00 O ATOM 100 CB SER A 5 -5.144 -2.308 0.990 1.00 0.00 C ATOM 101 OG SER A 5 -5.791 -3.454 0.449 1.00 0.00 O ATOM 0 H SER A 5 -2.506 -3.963 0.087 1.00 0.00 H new ATOM 0 HA SER A 5 -3.619 -2.250 -0.463 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.263 -2.289 2.073 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.607 -1.400 0.602 1.00 0.00 H new ATOM 0 HG SER A 5 -6.742 -3.435 0.685 1.00 0.00 H new ATOM 107 N GLU A 6 -2.865 -1.111 2.573 1.00 0.00 N ATOM 108 CA GLU A 6 -2.107 -0.132 3.297 1.00 0.00 C ATOM 109 C GLU A 6 -0.817 -0.841 3.568 1.00 0.00 C ATOM 110 O GLU A 6 -0.731 -1.799 4.335 1.00 0.00 O ATOM 111 CB GLU A 6 -2.793 0.371 4.591 1.00 0.00 C ATOM 112 CG GLU A 6 -3.529 -0.714 5.402 1.00 0.00 C ATOM 113 CD GLU A 6 -4.124 -0.137 6.688 1.00 0.00 C ATOM 114 OE1 GLU A 6 -4.640 -0.949 7.502 1.00 0.00 O ATOM 115 OE2 GLU A 6 -4.078 1.107 6.883 1.00 0.00 O ATOM 0 H GLU A 6 -3.367 -1.763 3.175 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.985 0.790 2.729 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.038 0.831 5.229 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.506 1.152 4.326 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.323 -1.150 4.795 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.837 -1.520 5.648 1.00 0.00 H new HETATM 123 N DSN A 7 0.241 -0.416 2.874 1.00 0.00 N HETATM 124 CA DSN A 7 1.410 -1.195 2.663 1.00 0.00 C HETATM 125 C DSN A 7 1.911 -0.404 1.508 1.00 0.00 C HETATM 126 O DSN A 7 1.561 0.776 1.406 1.00 0.00 O HETATM 127 CB DSN A 7 2.419 -1.157 3.828 1.00 0.00 C HETATM 128 OG DSN A 7 1.874 -1.849 4.945 1.00 0.00 O HETATM 0 HG DSN A 7 0.958 -2.130 4.741 1.00 0.00 H new HETATM 0 HB3 DSN A 7 3.360 -1.617 3.525 1.00 0.00 H new HETATM 0 HB2 DSN A 7 2.641 -0.125 4.098 1.00 0.00 H new HETATM 0 HA DSN A 7 1.247 -2.266 2.540 1.00 0.00 H new HETATM 0 H DSN A 7 0.047 0.385 2.273 1.00 0.00 H new ATOM 134 N THR A 8 2.671 -1.018 0.591 1.00 0.00 N ATOM 135 CA THR A 8 3.431 -0.410 -0.464 1.00 0.00 C ATOM 136 C THR A 8 2.597 0.103 -1.623 1.00 0.00 C ATOM 137 O THR A 8 3.047 0.090 -2.768 1.00 0.00 O ATOM 138 CB THR A 8 4.439 -1.455 -0.916 1.00 0.00 C ATOM 139 OG1 THR A 8 3.855 -2.759 -0.847 1.00 0.00 O ATOM 140 CG2 THR A 8 5.619 -1.423 0.079 1.00 0.00 C ATOM 0 H THR A 8 2.765 -2.034 0.584 1.00 0.00 H new ATOM 0 HA THR A 8 3.916 0.490 -0.084 1.00 0.00 H new ATOM 0 HB THR A 8 4.756 -1.245 -1.938 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.727 -3.109 -1.754 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.364 -2.163 -0.216 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.071 -0.431 0.075 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.256 -1.653 1.081 1.00 0.00 H new TER 148 THR A 8