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= 1.13 K(o=2.3,f=-3.4!) USER MOD Set 1.2: A 8 THR OG1 : rot 60:sc= 1.15 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -93:sc= 1.36 USER MOD Single : A 7 DSN OG : rot 54:sc= 1.27 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.290 0.605 -1.146 1.00 0.00 N HETATM 2 CA AFC A 1 0.463 1.293 -2.116 1.00 0.00 C HETATM 3 CB AFC A 1 0.333 2.792 -1.740 1.00 0.00 C HETATM 4 C AFC A 1 -1.090 -0.563 -2.792 1.00 0.00 C HETATM 5 O AFC A 1 -1.389 -0.738 -3.974 1.00 0.00 O HETATM 6 CD AFC A 1 1.612 3.624 -1.967 1.00 0.00 C HETATM 7 CE AFC A 1 2.565 3.747 -0.760 1.00 0.00 C HETATM 8 CF AFC A 1 1.978 4.470 0.462 1.00 0.00 C HETATM 9 CI AFC A 1 1.955 3.587 1.719 1.00 0.00 C HETATM 10 CJ AFC A 1 1.433 4.321 2.964 1.00 0.00 C HETATM 11 CK AFC A 1 1.080 3.373 4.121 1.00 0.00 C HETATM 12 CL AFC A 1 2.309 2.789 4.833 1.00 0.00 C HETATM 13 CM AFC A 1 1.982 2.161 6.207 1.00 0.00 C HETATM 14 CN2 AFC A 1 1.658 3.224 7.281 1.00 0.00 C HETATM 15 CN1 AFC A 1 3.178 1.258 6.586 1.00 0.00 C HETATM 16 CO1 AFC A 1 2.925 0.402 7.831 1.00 0.00 C HETATM 17 CG AFC A 1 -1.014 0.809 -2.209 1.00 0.00 C HETATM 0 HO13 AFC A 1 2.722 1.050 8.683 1.00 0.00 H new HETATM 0 HO12 AFC A 1 2.067 -0.248 7.658 1.00 0.00 H new HETATM 0 HO11 AFC A 1 3.805 -0.207 8.039 1.00 0.00 H new HETATM 0 HN23 AFC A 1 2.516 3.884 7.410 1.00 0.00 H new HETATM 0 HN22 AFC A 1 0.794 3.809 6.965 1.00 0.00 H new HETATM 0 HN21 AFC A 1 1.436 2.730 8.227 1.00 0.00 H new HETATM 0 HN12 AFC A 1 3.410 0.604 5.746 1.00 0.00 H new HETATM 0 HN11 AFC A 1 4.055 1.882 6.756 1.00 0.00 H new HETATM 0 HM AFC A 1 1.073 1.563 6.147 1.00 0.00 H new HETATM 0 HL2 AFC A 1 2.764 2.031 4.195 1.00 0.00 H new HETATM 0 HL1 AFC A 1 3.049 3.577 4.969 1.00 0.00 H new HETATM 0 HK2 AFC A 1 0.471 3.911 4.848 1.00 0.00 H new HETATM 0 HK1 AFC A 1 0.470 2.555 3.737 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 2.187 5.032 3.302 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 0.549 4.899 2.694 1.00 0.00 H new HETATM 0 HI2 AFC A 1 1.330 2.714 1.531 1.00 0.00 H new HETATM 0 HI1 AFC A 1 2.962 3.221 1.917 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.465 0.812 -1.217 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -1.590 1.502 -2.823 1.00 0.00 H new HETATM 0 HF2 AFC A 1 2.563 5.367 0.664 1.00 0.00 H new HETATM 0 HF1 AFC A 1 0.963 4.796 0.233 1.00 0.00 H new HETATM 0 HE2 AFC A 1 2.874 2.747 -0.457 1.00 0.00 H new HETATM 0 HE1 AFC A 1 3.464 4.275 -1.079 1.00 0.00 H new HETATM 0 HD2 AFC A 1 2.165 3.184 -2.797 1.00 0.00 H new HETATM 0 HD1 AFC A 1 1.318 4.627 -2.276 1.00 0.00 H new HETATM 0 HB3 AFC A 1 -0.478 3.230 -2.322 1.00 0.00 H new HETATM 0 HB2 AFC A 1 0.048 2.866 -0.690 1.00 0.00 H new HETATM 0 HA AFC A 1 0.973 1.093 -3.058 1.00 0.00 H new ATOM 47 N ASN A 2 -0.731 -1.561 -1.975 1.00 0.00 N ATOM 48 CA ASN A 2 -0.617 -2.945 -2.293 1.00 0.00 C ATOM 49 C ASN A 2 0.066 -3.336 -1.024 1.00 0.00 C ATOM 50 O ASN A 2 0.142 -2.519 -0.106 1.00 0.00 O ATOM 51 CB ASN A 2 0.210 -3.339 -3.563 1.00 0.00 C ATOM 52 CG ASN A 2 1.557 -2.611 -3.658 1.00 0.00 C ATOM 53 OD1 ASN A 2 2.529 -3.028 -3.019 1.00 0.00 O ATOM 54 ND2 ASN A 2 1.606 -1.494 -4.437 1.00 0.00 N ATOM 0 H ASN A 2 -0.499 -1.380 -0.998 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.559 -3.421 -2.566 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.386 -4.415 -3.555 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.378 -3.119 -4.454 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.473 -0.962 -4.512 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.776 -1.190 -4.946 1.00 0.00 H new HETATM 61 N DTY A 3 0.578 -4.574 -0.942 1.00 0.00 N HETATM 62 CA DTY A 3 1.303 -5.111 0.195 1.00 0.00 C HETATM 63 C DTY A 3 0.410 -5.167 1.404 1.00 0.00 C HETATM 64 O DTY A 3 0.776 -4.756 2.506 1.00 0.00 O HETATM 65 CB DTY A 3 1.834 -6.546 -0.063 1.00 0.00 C HETATM 66 CG DTY A 3 2.611 -6.569 -1.352 1.00 0.00 C HETATM 67 CD1 DTY A 3 3.848 -5.911 -1.443 1.00 0.00 C HETATM 68 CD2 DTY A 3 2.086 -7.191 -2.499 1.00 0.00 C HETATM 69 CE1 DTY A 3 4.535 -5.843 -2.662 1.00 0.00 C HETATM 70 CE2 DTY A 3 2.772 -7.132 -3.718 1.00 0.00 C HETATM 71 CZ DTY A 3 3.991 -6.448 -3.803 1.00 0.00 C HETATM 72 OH DTY A 3 4.658 -6.378 -5.044 1.00 0.00 O HETATM 0 HH DTY A 3 4.136 -6.855 -5.723 1.00 0.00 H new HETATM 0 HE2 DTY A 3 2.357 -7.618 -4.601 1.00 0.00 H new HETATM 0 HE1 DTY A 3 5.490 -5.321 -2.723 1.00 0.00 H new HETATM 0 HD2 DTY A 3 1.137 -7.724 -2.438 1.00 0.00 H new HETATM 0 HD1 DTY A 3 4.279 -5.448 -0.555 1.00 0.00 H new HETATM 0 HB3 DTY A 3 2.470 -6.864 0.763 1.00 0.00 H new HETATM 0 HB2 DTY A 3 1.003 -7.249 -0.114 1.00 0.00 H new HETATM 0 HA DTY A 3 2.149 -4.444 0.359 1.00 0.00 H new HETATM 82 N DSG A 4 -0.827 -5.655 1.190 1.00 0.00 N HETATM 83 CA DSG A 4 -1.897 -5.488 2.126 1.00 0.00 C HETATM 84 C DSG A 4 -2.833 -4.668 1.308 1.00 0.00 C HETATM 85 O DSG A 4 -3.558 -5.185 0.463 1.00 0.00 O HETATM 86 CB DSG A 4 -2.596 -6.796 2.599 1.00 0.00 C HETATM 87 CG DSG A 4 -3.712 -6.502 3.620 1.00 0.00 C HETATM 88 OD1 DSG A 4 -4.080 -5.346 3.874 1.00 0.00 O HETATM 89 ND2 DSG A 4 -4.272 -7.590 4.222 1.00 0.00 N HETATM 0 HD22 DSG A 4 -5.016 -7.466 4.908 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -3.946 -8.527 3.986 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -3.016 -7.317 1.739 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -1.859 -7.463 3.046 1.00 0.00 H new HETATM 0 HA DSG A 4 -1.551 -5.062 3.068 1.00 0.00 H new ATOM 96 N SER A 5 -2.808 -3.356 1.554 1.00 0.00 N ATOM 97 CA SER A 5 -3.858 -2.475 1.155 1.00 0.00 C ATOM 98 C SER A 5 -3.224 -1.130 1.262 1.00 0.00 C ATOM 99 O SER A 5 -3.043 -0.439 0.265 1.00 0.00 O ATOM 100 CB SER A 5 -5.084 -2.611 2.103 1.00 0.00 C ATOM 101 OG SER A 5 -4.683 -2.824 3.461 1.00 0.00 O ATOM 0 H SER A 5 -2.042 -2.891 2.042 1.00 0.00 H new ATOM 0 HA SER A 5 -4.245 -2.680 0.157 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.694 -1.710 2.041 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.708 -3.441 1.773 1.00 0.00 H new ATOM 0 HG SER A 5 -4.649 -3.786 3.645 1.00 0.00 H new ATOM 107 N GLU A 6 -2.821 -0.767 2.498 1.00 0.00 N ATOM 108 CA GLU A 6 -2.011 0.391 2.784 1.00 0.00 C ATOM 109 C GLU A 6 -0.616 0.066 2.315 1.00 0.00 C ATOM 110 O GLU A 6 -0.222 0.461 1.217 1.00 0.00 O ATOM 111 CB GLU A 6 -2.044 0.783 4.286 1.00 0.00 C ATOM 112 CG GLU A 6 -2.327 -0.371 5.275 1.00 0.00 C ATOM 113 CD GLU A 6 -2.126 0.144 6.701 1.00 0.00 C ATOM 114 OE1 GLU A 6 -2.874 1.070 7.111 1.00 0.00 O ATOM 115 OE2 GLU A 6 -1.214 -0.380 7.394 1.00 0.00 O ATOM 0 H GLU A 6 -3.067 -1.299 3.333 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.401 1.265 2.262 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.086 1.233 4.546 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.805 1.551 4.425 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.345 -0.738 5.146 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.659 -1.209 5.078 1.00 0.00 H new HETATM 123 N DSN A 7 0.132 -0.713 3.127 1.00 0.00 N HETATM 124 CA DSN A 7 1.304 -1.452 2.737 1.00 0.00 C HETATM 125 C DSN A 7 2.330 -0.676 1.967 1.00 0.00 C HETATM 126 O DSN A 7 3.061 0.153 2.505 1.00 0.00 O HETATM 127 CB DSN A 7 1.962 -2.149 3.937 1.00 0.00 C HETATM 128 OG DSN A 7 1.006 -3.028 4.524 1.00 0.00 O HETATM 0 HG DSN A 7 0.653 -3.633 3.838 1.00 0.00 H new HETATM 0 HB3 DSN A 7 2.843 -2.705 3.617 1.00 0.00 H new HETATM 0 HB2 DSN A 7 2.298 -1.412 4.666 1.00 0.00 H new HETATM 0 HA DSN A 7 0.918 -2.197 2.041 1.00 0.00 H new ATOM 134 N THR A 8 2.381 -0.970 0.657 1.00 0.00 N ATOM 135 CA THR A 8 3.326 -0.419 -0.270 1.00 0.00 C ATOM 136 C THR A 8 2.535 0.150 -1.419 1.00 0.00 C ATOM 137 O THR A 8 3.032 0.235 -2.543 1.00 0.00 O ATOM 138 CB THR A 8 4.337 -1.468 -0.718 1.00 0.00 C ATOM 139 OG1 THR A 8 3.743 -2.762 -0.800 1.00 0.00 O ATOM 140 CG2 THR A 8 5.453 -1.531 0.345 1.00 0.00 C ATOM 0 H THR A 8 1.732 -1.624 0.220 1.00 0.00 H new ATOM 0 HA THR A 8 3.917 0.370 0.195 1.00 0.00 H new ATOM 0 HB THR A 8 4.716 -1.192 -1.702 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.001 -2.741 -1.440 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.193 -2.275 0.051 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.932 -0.555 0.428 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.023 -1.807 1.308 1.00 0.00 H new TER 148 THR A 8