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 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= 1.04 K(o=2.2,f=-3.5!) USER MOD Set 1.2: A 8 THR OG1 : rot 106:sc= 1.19 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 7:sc= 1.2 USER MOD Single : A 7 DSN OG : rot 68:sc= 1.23 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.328 0.632 -1.116 1.00 0.00 N HETATM 2 CA AFC A 1 0.504 1.324 -2.088 1.00 0.00 C HETATM 3 CB AFC A 1 0.415 2.834 -1.753 1.00 0.00 C HETATM 4 C AFC A 1 -1.109 -0.492 -2.732 1.00 0.00 C HETATM 5 O AFC A 1 -1.437 -0.652 -3.906 1.00 0.00 O HETATM 6 CD AFC A 1 1.771 3.550 -1.608 1.00 0.00 C HETATM 7 CE AFC A 1 2.579 3.639 -2.913 1.00 0.00 C HETATM 8 CF AFC A 1 4.010 4.159 -2.704 1.00 0.00 C HETATM 9 CI AFC A 1 5.001 3.057 -2.292 1.00 0.00 C HETATM 10 CJ AFC A 1 6.241 3.594 -1.559 1.00 0.00 C HETATM 11 CK AFC A 1 6.010 3.814 -0.055 1.00 0.00 C HETATM 12 CL AFC A 1 6.478 2.633 0.809 1.00 0.00 C HETATM 13 CM AFC A 1 6.099 2.780 2.301 1.00 0.00 C HETATM 14 CN2 AFC A 1 6.995 3.780 3.055 1.00 0.00 C HETATM 15 CN1 AFC A 1 6.149 1.366 2.922 1.00 0.00 C HETATM 16 CO1 AFC A 1 5.695 1.331 4.385 1.00 0.00 C HETATM 17 CG AFC A 1 -0.985 0.875 -2.144 1.00 0.00 C HETATM 0 HO13 AFC A 1 6.341 1.975 4.982 1.00 0.00 H new HETATM 0 HO12 AFC A 1 4.666 1.684 4.455 1.00 0.00 H new HETATM 0 HO11 AFC A 1 5.754 0.309 4.760 1.00 0.00 H new HETATM 0 HN23 AFC A 1 8.032 3.446 3.009 1.00 0.00 H new HETATM 0 HN22 AFC A 1 6.910 4.764 2.594 1.00 0.00 H new HETATM 0 HN21 AFC A 1 6.679 3.839 4.096 1.00 0.00 H new HETATM 0 HN12 AFC A 1 5.518 0.697 2.337 1.00 0.00 H new HETATM 0 HN11 AFC A 1 7.167 0.983 2.855 1.00 0.00 H new HETATM 0 HM AFC A 1 5.097 3.201 2.386 1.00 0.00 H new HETATM 0 HL2 AFC A 1 6.044 1.712 0.420 1.00 0.00 H new HETATM 0 HL1 AFC A 1 7.560 2.536 0.724 1.00 0.00 H new HETATM 0 HK2 AFC A 1 6.536 4.716 0.259 1.00 0.00 H new HETATM 0 HK1 AFC A 1 4.948 3.986 0.121 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 7.066 2.895 -1.694 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 6.544 4.537 -2.015 1.00 0.00 H new HETATM 0 HI2 AFC A 1 4.490 2.341 -1.649 1.00 0.00 H new HETATM 0 HI1 AFC A 1 5.321 2.515 -3.182 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.409 0.883 -1.140 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -1.561 1.584 -2.739 1.00 0.00 H new HETATM 0 HF2 AFC A 1 4.358 4.626 -3.625 1.00 0.00 H new HETATM 0 HF1 AFC A 1 4.000 4.934 -1.938 1.00 0.00 H new HETATM 0 HE2 AFC A 1 2.621 2.652 -3.375 1.00 0.00 H new HETATM 0 HE1 AFC A 1 2.059 4.295 -3.611 1.00 0.00 H new HETATM 0 HD2 AFC A 1 1.598 4.558 -1.231 1.00 0.00 H new HETATM 0 HD1 AFC A 1 2.367 3.028 -0.860 1.00 0.00 H new HETATM 0 HB3 AFC A 1 -0.159 3.331 -2.535 1.00 0.00 H new HETATM 0 HB2 AFC A 1 -0.142 2.952 -0.824 1.00 0.00 H new HETATM 0 HA AFC A 1 0.999 1.092 -3.031 1.00 0.00 H new ATOM 47 N ASN A 2 -0.759 -1.509 -1.934 1.00 0.00 N ATOM 48 CA ASN A 2 -0.690 -2.891 -2.279 1.00 0.00 C ATOM 49 C ASN A 2 0.008 -3.319 -1.031 1.00 0.00 C ATOM 50 O ASN A 2 0.112 -2.523 -0.097 1.00 0.00 O ATOM 51 CB ASN A 2 0.104 -3.288 -3.568 1.00 0.00 C ATOM 52 CG ASN A 2 1.470 -2.594 -3.678 1.00 0.00 C ATOM 53 OD1 ASN A 2 2.443 -3.043 -3.062 1.00 0.00 O ATOM 54 ND2 ASN A 2 1.532 -1.476 -4.452 1.00 0.00 N ATOM 0 H ASN A 2 -0.501 -1.349 -0.960 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.650 -3.335 -2.543 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.251 -4.368 -3.578 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.494 -3.040 -4.445 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.411 -0.967 -4.544 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.699 -1.147 -4.940 1.00 0.00 H new HETATM 61 N DTY A 3 0.501 -4.565 -0.986 1.00 0.00 N HETATM 62 CA DTY A 3 1.284 -5.114 0.106 1.00 0.00 C HETATM 63 C DTY A 3 0.479 -5.143 1.370 1.00 0.00 C HETATM 64 O DTY A 3 0.956 -4.824 2.460 1.00 0.00 O HETATM 65 CB DTY A 3 1.764 -6.561 -0.175 1.00 0.00 C HETATM 66 CG DTY A 3 2.484 -6.603 -1.496 1.00 0.00 C HETATM 67 CD1 DTY A 3 3.718 -5.951 -1.647 1.00 0.00 C HETATM 68 CD2 DTY A 3 1.909 -7.240 -2.610 1.00 0.00 C HETATM 69 CE1 DTY A 3 4.356 -5.907 -2.892 1.00 0.00 C HETATM 70 CE2 DTY A 3 2.546 -7.204 -3.857 1.00 0.00 C HETATM 71 CZ DTY A 3 3.766 -6.530 -4.000 1.00 0.00 C HETATM 72 OH DTY A 3 4.382 -6.486 -5.268 1.00 0.00 O HETATM 0 HH DTY A 3 3.831 -6.973 -5.916 1.00 0.00 H new HETATM 0 HE2 DTY A 3 2.093 -7.700 -4.715 1.00 0.00 H new HETATM 0 HE1 DTY A 3 5.309 -5.390 -2.999 1.00 0.00 H new HETATM 0 HD2 DTY A 3 0.960 -7.766 -2.502 1.00 0.00 H new HETATM 0 HD1 DTY A 3 4.184 -5.474 -0.785 1.00 0.00 H new HETATM 0 HB3 DTY A 3 2.426 -6.897 0.623 1.00 0.00 H new HETATM 0 HB2 DTY A 3 0.913 -7.241 -0.191 1.00 0.00 H new HETATM 0 HA DTY A 3 2.152 -4.463 0.208 1.00 0.00 H new HETATM 82 N DSG A 4 -0.803 -5.522 1.252 1.00 0.00 N HETATM 83 CA DSG A 4 -1.751 -5.381 2.321 1.00 0.00 C HETATM 84 C DSG A 4 -2.860 -4.685 1.608 1.00 0.00 C HETATM 85 O DSG A 4 -3.743 -5.329 1.048 1.00 0.00 O HETATM 86 CB DSG A 4 -2.292 -6.714 2.917 1.00 0.00 C HETATM 87 CG DSG A 4 -1.324 -7.422 3.885 1.00 0.00 C HETATM 88 OD1 DSG A 4 -1.737 -8.366 4.570 1.00 0.00 O HETATM 89 ND2 DSG A 4 -0.037 -6.981 3.951 1.00 0.00 N HETATM 0 HD22 DSG A 4 0.625 -7.431 4.583 1.00 0.00 H new HETATM 0 HD21 DSG A 4 0.265 -6.200 3.368 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -3.225 -6.510 3.442 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -2.528 -7.394 2.098 1.00 0.00 H new HETATM 0 HA DSG A 4 -1.309 -4.881 3.183 1.00 0.00 H new HETATM 0 H DSG A 4 -1.027 -5.169 0.322 1.00 0.00 H new ATOM 96 N SER A 5 -2.813 -3.341 1.578 1.00 0.00 N ATOM 97 CA SER A 5 -3.782 -2.502 0.915 1.00 0.00 C ATOM 98 C SER A 5 -3.234 -1.135 1.135 1.00 0.00 C ATOM 99 O SER A 5 -3.120 -0.341 0.207 1.00 0.00 O ATOM 100 CB SER A 5 -5.215 -2.564 1.495 1.00 0.00 C ATOM 101 OG SER A 5 -5.833 -3.791 1.133 1.00 0.00 O ATOM 0 H SER A 5 -2.071 -2.810 2.033 1.00 0.00 H new ATOM 0 HA SER A 5 -3.902 -2.815 -0.122 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.181 -2.471 2.580 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.804 -1.726 1.121 1.00 0.00 H new ATOM 0 HG SER A 5 -5.176 -4.371 0.694 1.00 0.00 H new ATOM 107 N GLU A 6 -2.821 -0.855 2.393 1.00 0.00 N ATOM 108 CA GLU A 6 -2.044 0.307 2.738 1.00 0.00 C ATOM 109 C GLU A 6 -0.644 -0.004 2.283 1.00 0.00 C ATOM 110 O GLU A 6 -0.258 0.370 1.178 1.00 0.00 O ATOM 111 CB GLU A 6 -2.107 0.623 4.257 1.00 0.00 C ATOM 112 CG GLU A 6 -2.454 -0.588 5.159 1.00 0.00 C ATOM 113 CD GLU A 6 -2.370 -0.214 6.644 1.00 0.00 C ATOM 114 OE1 GLU A 6 -2.018 0.951 6.962 1.00 0.00 O ATOM 115 OE2 GLU A 6 -2.663 -1.110 7.478 1.00 0.00 O ATOM 0 H GLU A 6 -3.033 -1.453 3.192 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.432 1.204 2.255 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.144 1.027 4.570 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.849 1.404 4.421 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.458 -0.942 4.927 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.769 -1.410 4.949 1.00 0.00 H new HETATM 123 N DSN A 7 0.111 -0.761 3.107 1.00 0.00 N HETATM 124 CA DSN A 7 1.289 -1.492 2.723 1.00 0.00 C HETATM 125 C DSN A 7 2.304 -0.700 1.958 1.00 0.00 C HETATM 126 O DSN A 7 2.978 0.174 2.494 1.00 0.00 O HETATM 127 CB DSN A 7 1.959 -2.169 3.928 1.00 0.00 C HETATM 128 OG DSN A 7 1.030 -3.087 4.496 1.00 0.00 O HETATM 0 HG DSN A 7 0.883 -3.830 3.874 1.00 0.00 H new HETATM 0 HB3 DSN A 7 2.865 -2.689 3.617 1.00 0.00 H new HETATM 0 HB2 DSN A 7 2.257 -1.424 4.666 1.00 0.00 H new HETATM 0 HA DSN A 7 0.914 -2.250 2.036 1.00 0.00 H new ATOM 134 N THR A 8 2.402 -1.023 0.657 1.00 0.00 N ATOM 135 CA THR A 8 3.340 -0.467 -0.269 1.00 0.00 C ATOM 136 C THR A 8 2.545 0.112 -1.408 1.00 0.00 C ATOM 137 O THR A 8 3.016 0.143 -2.545 1.00 0.00 O ATOM 138 CB THR A 8 4.331 -1.525 -0.738 1.00 0.00 C ATOM 139 OG1 THR A 8 3.704 -2.798 -0.868 1.00 0.00 O ATOM 140 CG2 THR A 8 5.425 -1.658 0.341 1.00 0.00 C ATOM 0 H THR A 8 1.789 -1.714 0.225 1.00 0.00 H new ATOM 0 HA THR A 8 3.938 0.315 0.199 1.00 0.00 H new ATOM 0 HB THR A 8 4.733 -1.224 -1.705 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.584 -3.008 -1.818 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.151 -2.410 0.032 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.928 -0.700 0.469 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.970 -1.958 1.285 1.00 0.00 H new TER 148 THR A 8