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= 0.721 K(o=2,f=-3.5!) USER MOD Set 1.2: A 8 THR OG1 : rot 64:sc= 1.27 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 71:sc= 1.23 USER MOD Single : A 7 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.068 0.283 -0.955 1.00 0.00 N HETATM 2 CA AFC A 1 -0.092 0.586 -1.766 1.00 0.00 C HETATM 3 CB AFC A 1 -0.497 2.068 -1.577 1.00 0.00 C HETATM 4 C AFC A 1 -1.312 -1.677 -1.944 1.00 0.00 C HETATM 5 O AFC A 1 -2.332 -2.360 -2.007 1.00 0.00 O HETATM 6 CD AFC A 1 -0.478 2.540 -0.113 1.00 0.00 C HETATM 7 CE AFC A 1 -1.357 3.775 0.146 1.00 0.00 C HETATM 8 CF AFC A 1 -2.698 3.432 0.814 1.00 0.00 C HETATM 9 CI AFC A 1 -3.197 4.519 1.777 1.00 0.00 C HETATM 10 CJ AFC A 1 -2.552 4.437 3.172 1.00 0.00 C HETATM 11 CK AFC A 1 -3.558 4.170 4.302 1.00 0.00 C HETATM 12 CL AFC A 1 -4.063 2.717 4.358 1.00 0.00 C HETATM 13 CM AFC A 1 -4.992 2.433 5.563 1.00 0.00 C HETATM 14 CN2 AFC A 1 -5.049 0.933 5.910 1.00 0.00 C HETATM 15 CN1 AFC A 1 -6.393 3.020 5.259 1.00 0.00 C HETATM 16 CO1 AFC A 1 -6.986 3.792 6.444 1.00 0.00 C HETATM 17 CG AFC A 1 -1.356 -0.262 -1.429 1.00 0.00 C HETATM 0 HO13 AFC A 1 -7.084 3.125 7.300 1.00 0.00 H new HETATM 0 HO12 AFC A 1 -6.328 4.621 6.704 1.00 0.00 H new HETATM 0 HO11 AFC A 1 -7.968 4.179 6.171 1.00 0.00 H new HETATM 0 HN23 AFC A 1 -5.426 0.375 5.053 1.00 0.00 H new HETATM 0 HN22 AFC A 1 -4.049 0.580 6.162 1.00 0.00 H new HETATM 0 HN21 AFC A 1 -5.713 0.781 6.761 1.00 0.00 H new HETATM 0 HN12 AFC A 1 -6.324 3.684 4.397 1.00 0.00 H new HETATM 0 HN11 AFC A 1 -7.069 2.210 4.984 1.00 0.00 H new HETATM 0 HM AFC A 1 -4.588 2.920 6.451 1.00 0.00 H new HETATM 0 HL2 AFC A 1 -4.598 2.491 3.436 1.00 0.00 H new HETATM 0 HL1 AFC A 1 -3.206 2.044 4.403 1.00 0.00 H new HETATM 0 HK2 AFC A 1 -3.093 4.419 5.256 1.00 0.00 H new HETATM 0 HK1 AFC A 1 -4.412 4.836 4.180 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 -1.802 3.646 3.170 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 -2.029 5.371 3.376 1.00 0.00 H new HETATM 0 HI2 AFC A 1 -2.992 5.499 1.346 1.00 0.00 H new HETATM 0 HI1 AFC A 1 -4.279 4.436 1.879 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.484 -0.286 -0.347 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -2.233 0.235 -1.843 1.00 0.00 H new HETATM 0 HF2 AFC A 1 -3.449 3.270 0.041 1.00 0.00 H new HETATM 0 HF1 AFC A 1 -2.594 2.494 1.359 1.00 0.00 H new HETATM 0 HE2 AFC A 1 -0.812 4.475 0.779 1.00 0.00 H new HETATM 0 HE1 AFC A 1 -1.548 4.282 -0.800 1.00 0.00 H new HETATM 0 HD2 AFC A 1 -0.814 1.724 0.528 1.00 0.00 H new HETATM 0 HD1 AFC A 1 0.549 2.768 0.173 1.00 0.00 H new HETATM 0 HB3 AFC A 1 0.178 2.695 -2.159 1.00 0.00 H new HETATM 0 HB2 AFC A 1 -1.498 2.215 -1.982 1.00 0.00 H new HETATM 0 HA AFC A 1 0.216 0.354 -2.786 1.00 0.00 H new ATOM 47 N ASN A 2 -0.125 -2.165 -2.346 1.00 0.00 N ATOM 48 CA ASN A 2 0.053 -3.494 -2.879 1.00 0.00 C ATOM 49 C ASN A 2 0.052 -4.485 -1.747 1.00 0.00 C ATOM 50 O ASN A 2 -0.520 -5.568 -1.862 1.00 0.00 O ATOM 51 CB ASN A 2 1.335 -3.647 -3.758 1.00 0.00 C ATOM 52 CG ASN A 2 2.646 -3.279 -3.048 1.00 0.00 C ATOM 53 OD1 ASN A 2 2.644 -2.688 -1.963 1.00 0.00 O ATOM 54 ND2 ASN A 2 3.798 -3.624 -3.690 1.00 0.00 N ATOM 0 H ASN A 2 0.740 -1.626 -2.302 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.783 -3.691 -3.550 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.402 -4.679 -4.103 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.229 -3.021 -4.644 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.701 -3.395 -3.275 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.757 -4.112 -4.585 1.00 0.00 H new HETATM 61 N DTY A 3 0.668 -4.092 -0.610 1.00 0.00 N HETATM 62 CA DTY A 3 0.886 -4.848 0.606 1.00 0.00 C HETATM 63 C DTY A 3 -0.380 -4.997 1.393 1.00 0.00 C HETATM 64 O DTY A 3 -0.410 -4.730 2.590 1.00 0.00 O HETATM 65 CB DTY A 3 1.571 -6.230 0.426 1.00 0.00 C HETATM 66 CG DTY A 3 2.911 -6.076 -0.249 1.00 0.00 C HETATM 67 CD1 DTY A 3 3.186 -6.726 -1.466 1.00 0.00 C HETATM 68 CD2 DTY A 3 3.913 -5.276 0.330 1.00 0.00 C HETATM 69 CE1 DTY A 3 4.428 -6.571 -2.095 1.00 0.00 C HETATM 70 CE2 DTY A 3 5.150 -5.108 -0.300 1.00 0.00 C HETATM 71 CZ DTY A 3 5.410 -5.753 -1.516 1.00 0.00 C HETATM 72 OH DTY A 3 6.651 -5.570 -2.166 1.00 0.00 O HETATM 0 HH DTY A 3 7.215 -4.973 -1.631 1.00 0.00 H new HETATM 0 HE2 DTY A 3 5.912 -4.475 0.155 1.00 0.00 H new HETATM 0 HE1 DTY A 3 4.632 -7.086 -3.034 1.00 0.00 H new HETATM 0 HD2 DTY A 3 3.723 -4.781 1.282 1.00 0.00 H new HETATM 0 HD1 DTY A 3 2.424 -7.357 -1.924 1.00 0.00 H new HETATM 0 HB3 DTY A 3 1.700 -6.707 1.398 1.00 0.00 H new HETATM 0 HB2 DTY A 3 0.932 -6.884 -0.168 1.00 0.00 H new HETATM 0 HA DTY A 3 1.603 -4.244 1.162 1.00 0.00 H new HETATM 82 N DSG A 4 -1.466 -5.419 0.717 1.00 0.00 N HETATM 83 CA DSG A 4 -2.778 -5.585 1.290 1.00 0.00 C HETATM 84 C DSG A 4 -3.317 -4.232 1.652 1.00 0.00 C HETATM 85 O DSG A 4 -3.765 -4.028 2.778 1.00 0.00 O HETATM 86 CB DSG A 4 -3.771 -6.284 0.313 1.00 0.00 C HETATM 87 CG DSG A 4 -5.173 -6.441 0.933 1.00 0.00 C HETATM 88 OD1 DSG A 4 -6.016 -5.550 0.772 1.00 0.00 O HETATM 89 ND2 DSG A 4 -5.411 -7.567 1.661 1.00 0.00 N HETATM 0 HD22 DSG A 4 -6.325 -7.713 2.090 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -4.675 -8.264 1.777 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -3.844 -5.704 -0.607 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -3.382 -7.265 0.041 1.00 0.00 H new HETATM 0 HA DSG A 4 -2.682 -6.223 2.169 1.00 0.00 H new ATOM 96 N SER A 5 -3.266 -3.279 0.696 1.00 0.00 N ATOM 97 CA SER A 5 -3.995 -2.031 0.746 1.00 0.00 C ATOM 98 C SER A 5 -3.318 -0.992 1.596 1.00 0.00 C ATOM 99 O SER A 5 -3.559 0.199 1.421 1.00 0.00 O ATOM 100 CB SER A 5 -5.497 -2.155 1.100 1.00 0.00 C ATOM 101 OG SER A 5 -6.153 -3.010 0.168 1.00 0.00 O ATOM 0 H SER A 5 -2.697 -3.376 -0.145 1.00 0.00 H new ATOM 0 HA SER A 5 -3.973 -1.688 -0.288 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.609 -2.551 2.109 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.963 -1.170 1.091 1.00 0.00 H new ATOM 0 HG SER A 5 -5.865 -3.935 0.314 1.00 0.00 H new ATOM 107 N GLU A 6 -2.427 -1.408 2.513 1.00 0.00 N ATOM 108 CA GLU A 6 -1.595 -0.526 3.280 1.00 0.00 C ATOM 109 C GLU A 6 -0.213 -0.658 2.698 1.00 0.00 C ATOM 110 O GLU A 6 -0.035 -1.155 1.583 1.00 0.00 O ATOM 111 CB GLU A 6 -1.626 -0.867 4.792 1.00 0.00 C ATOM 112 CG GLU A 6 -1.330 -2.341 5.131 1.00 0.00 C ATOM 113 CD GLU A 6 -1.368 -2.520 6.649 1.00 0.00 C ATOM 114 OE1 GLU A 6 -0.310 -2.873 7.235 1.00 0.00 O ATOM 115 OE2 GLU A 6 -2.458 -2.300 7.242 1.00 0.00 O ATOM 0 H GLU A 6 -2.278 -2.393 2.730 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.950 0.503 3.220 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.899 -0.238 5.306 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.608 -0.608 5.188 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.065 -2.991 4.657 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.353 -2.628 4.742 1.00 0.00 H new HETATM 123 N DSN A 7 0.812 -0.197 3.442 1.00 0.00 N HETATM 124 CA DSN A 7 2.197 -0.310 3.090 1.00 0.00 C HETATM 125 C DSN A 7 2.502 0.481 1.852 1.00 0.00 C HETATM 126 O DSN A 7 2.252 1.681 1.786 1.00 0.00 O HETATM 127 CB DSN A 7 3.091 0.214 4.229 1.00 0.00 C HETATM 128 OG DSN A 7 2.605 -0.286 5.468 1.00 0.00 O HETATM 0 HG DSN A 7 3.171 0.042 6.198 1.00 0.00 H new HETATM 0 HB3 DSN A 7 4.122 -0.103 4.074 1.00 0.00 H new HETATM 0 HB2 DSN A 7 3.090 1.304 4.237 1.00 0.00 H new HETATM 0 HA DSN A 7 2.400 -1.366 2.911 1.00 0.00 H new ATOM 134 N THR A 8 3.035 -0.203 0.826 1.00 0.00 N ATOM 135 CA THR A 8 3.465 0.349 -0.423 1.00 0.00 C ATOM 136 C THR A 8 2.330 0.376 -1.425 1.00 0.00 C ATOM 137 O THR A 8 2.560 0.516 -2.624 1.00 0.00 O ATOM 138 CB THR A 8 4.643 -0.483 -0.906 1.00 0.00 C ATOM 139 OG1 THR A 8 4.488 -1.840 -0.485 1.00 0.00 O ATOM 140 CG2 THR A 8 5.923 0.074 -0.249 1.00 0.00 C ATOM 0 H THR A 8 3.176 -1.212 0.871 1.00 0.00 H new ATOM 0 HA THR A 8 3.777 1.386 -0.302 1.00 0.00 H new ATOM 0 HB THR A 8 4.699 -0.440 -1.994 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.689 -2.223 -0.903 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.784 -0.507 -0.580 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.056 1.117 -0.538 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.835 0.006 0.835 1.00 0.00 H new TER 148 THR A 8