USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, 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 Set 1.1: A 2 ASN : amide:sc= 0.975 K(o=2.2,f=-3.5) USER MOD Set 1.2: A 8 THR OG1 : rot 80:sc= 1.21 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 104:sc= 1.24 USER MOD Single : A 7 DSN OG : rot -11:sc= 1.29 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.272 0.576 -1.334 1.00 0.00 N HETATM 2 CA AFC A 1 0.429 1.121 -2.372 1.00 0.00 C HETATM 3 CB AFC A 1 0.234 2.637 -2.121 1.00 0.00 C HETATM 4 C AFC A 1 -0.962 -0.870 -3.023 1.00 0.00 C HETATM 5 O AFC A 1 -1.310 -1.108 -4.177 1.00 0.00 O HETATM 6 CD AFC A 1 -0.122 2.963 -0.659 1.00 0.00 C HETATM 7 CE AFC A 1 -0.822 4.320 -0.472 1.00 0.00 C HETATM 8 CF AFC A 1 -0.909 4.770 0.997 1.00 0.00 C HETATM 9 CI AFC A 1 -1.468 3.691 1.944 1.00 0.00 C HETATM 10 CJ AFC A 1 -1.792 4.210 3.352 1.00 0.00 C HETATM 11 CK AFC A 1 -0.600 4.114 4.317 1.00 0.00 C HETATM 12 CL AFC A 1 -0.887 4.742 5.688 1.00 0.00 C HETATM 13 CM AFC A 1 0.388 4.980 6.530 1.00 0.00 C HETATM 14 CN2 AFC A 1 0.139 4.765 8.035 1.00 0.00 C HETATM 15 CN1 AFC A 1 0.903 6.401 6.201 1.00 0.00 C HETATM 16 CO1 AFC A 1 2.217 6.754 6.905 1.00 0.00 C HETATM 17 CG AFC A 1 -1.005 0.518 -2.469 1.00 0.00 C HETATM 0 HO13 AFC A 1 2.077 6.700 7.985 1.00 0.00 H new HETATM 0 HO12 AFC A 1 2.992 6.049 6.604 1.00 0.00 H new HETATM 0 HO11 AFC A 1 2.518 7.764 6.628 1.00 0.00 H new HETATM 0 HN23 AFC A 1 -0.629 5.458 8.379 1.00 0.00 H new HETATM 0 HN22 AFC A 1 -0.194 3.741 8.206 1.00 0.00 H new HETATM 0 HN21 AFC A 1 1.063 4.943 8.586 1.00 0.00 H new HETATM 0 HN12 AFC A 1 1.043 6.488 5.123 1.00 0.00 H new HETATM 0 HN11 AFC A 1 0.142 7.129 6.483 1.00 0.00 H new HETATM 0 HM AFC A 1 1.153 4.248 6.273 1.00 0.00 H new HETATM 0 HL2 AFC A 1 -1.402 5.692 5.544 1.00 0.00 H new HETATM 0 HL1 AFC A 1 -1.565 4.093 6.243 1.00 0.00 H new HETATM 0 HK2 AFC A 1 -0.332 3.066 4.452 1.00 0.00 H new HETATM 0 HK1 AFC A 1 0.263 4.608 3.870 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 -2.115 5.249 3.285 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 -2.628 3.642 3.759 1.00 0.00 H new HETATM 0 HI2 AFC A 1 -2.372 3.269 1.505 1.00 0.00 H new HETATM 0 HI1 AFC A 1 -0.744 2.880 2.023 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.467 0.506 -1.482 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -1.627 1.149 -3.104 1.00 0.00 H new HETATM 0 HF2 AFC A 1 0.085 5.060 1.338 1.00 0.00 H new HETATM 0 HF1 AFC A 1 -1.539 5.657 1.059 1.00 0.00 H new HETATM 0 HE2 AFC A 1 -0.287 5.078 -1.044 1.00 0.00 H new HETATM 0 HE1 AFC A 1 -1.829 4.260 -0.885 1.00 0.00 H new HETATM 0 HD2 AFC A 1 -0.768 2.176 -0.269 1.00 0.00 H new HETATM 0 HD1 AFC A 1 0.790 2.951 -0.063 1.00 0.00 H new HETATM 0 HB3 AFC A 1 1.148 3.165 -2.393 1.00 0.00 H new HETATM 0 HB2 AFC A 1 -0.556 3.009 -2.773 1.00 0.00 H new HETATM 0 HA AFC A 1 0.951 0.879 -3.297 1.00 0.00 H new ATOM 47 N ASN A 2 -0.481 -1.817 -2.208 1.00 0.00 N ATOM 48 CA ASN A 2 -0.294 -3.190 -2.534 1.00 0.00 C ATOM 49 C ASN A 2 0.277 -3.583 -1.213 1.00 0.00 C ATOM 50 O ASN A 2 0.170 -2.808 -0.256 1.00 0.00 O ATOM 51 CB ASN A 2 0.625 -3.536 -3.750 1.00 0.00 C ATOM 52 CG ASN A 2 1.962 -2.785 -3.731 1.00 0.00 C ATOM 53 OD1 ASN A 2 2.854 -3.139 -2.951 1.00 0.00 O ATOM 54 ND2 ASN A 2 2.091 -1.730 -4.585 1.00 0.00 N ATOM 0 H ASN A 2 -0.202 -1.606 -1.250 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.188 -3.701 -2.892 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.818 -4.609 -3.757 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.097 -3.301 -4.674 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.956 -1.190 -4.601 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.323 -1.481 -5.208 1.00 0.00 H new HETATM 61 N DTY A 3 0.843 -4.796 -1.107 1.00 0.00 N HETATM 62 CA DTY A 3 1.341 -5.379 0.124 1.00 0.00 C HETATM 63 C DTY A 3 0.171 -5.868 0.948 1.00 0.00 C HETATM 64 O DTY A 3 0.084 -7.045 1.288 1.00 0.00 O HETATM 65 CB DTY A 3 2.257 -6.610 -0.113 1.00 0.00 C HETATM 66 CG DTY A 3 3.474 -6.255 -0.921 1.00 0.00 C HETATM 67 CD1 DTY A 3 4.609 -5.713 -0.296 1.00 0.00 C HETATM 68 CD2 DTY A 3 3.505 -6.490 -2.305 1.00 0.00 C HETATM 69 CE1 DTY A 3 5.754 -5.404 -1.042 1.00 0.00 C HETATM 70 CE2 DTY A 3 4.650 -6.186 -3.056 1.00 0.00 C HETATM 71 CZ DTY A 3 5.776 -5.642 -2.423 1.00 0.00 C HETATM 72 OH DTY A 3 6.943 -5.340 -3.160 1.00 0.00 O HETATM 0 HH DTY A 3 6.801 -5.563 -4.104 1.00 0.00 H new HETATM 0 HE2 DTY A 3 4.664 -6.372 -4.130 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.628 -4.978 -0.548 1.00 0.00 H new HETATM 0 HD2 DTY A 3 2.631 -6.913 -2.800 1.00 0.00 H new HETATM 0 HD1 DTY A 3 4.599 -5.531 0.779 1.00 0.00 H new HETATM 0 HB3 DTY A 3 2.566 -7.023 0.847 1.00 0.00 H new HETATM 0 HB2 DTY A 3 1.694 -7.388 -0.628 1.00 0.00 H new HETATM 0 HA DTY A 3 1.917 -4.599 0.623 1.00 0.00 H new HETATM 82 N DSG A 4 -0.769 -4.959 1.261 1.00 0.00 N HETATM 83 CA DSG A 4 -1.997 -5.272 1.938 1.00 0.00 C HETATM 84 C DSG A 4 -2.667 -3.946 2.108 1.00 0.00 C HETATM 85 O DSG A 4 -3.059 -3.577 3.212 1.00 0.00 O HETATM 86 CB DSG A 4 -2.956 -6.195 1.124 1.00 0.00 C HETATM 87 CG DSG A 4 -4.301 -6.351 1.847 1.00 0.00 C HETATM 88 OD1 DSG A 4 -5.263 -5.651 1.500 1.00 0.00 O HETATM 89 ND2 DSG A 4 -4.350 -7.233 2.882 1.00 0.00 N HETATM 0 HD22 DSG A 4 -5.222 -7.371 3.393 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -3.515 -7.756 3.146 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -3.118 -5.775 0.131 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -2.496 -7.174 0.985 1.00 0.00 H new HETATM 0 HA DSG A 4 -1.779 -5.810 2.860 1.00 0.00 H new HETATM 0 H DSG A 4 -0.552 -3.992 1.020 1.00 0.00 H new ATOM 96 N SER A 5 -2.847 -3.239 0.966 1.00 0.00 N ATOM 97 CA SER A 5 -3.645 -2.045 0.820 1.00 0.00 C ATOM 98 C SER A 5 -2.993 -0.864 1.490 1.00 0.00 C ATOM 99 O SER A 5 -2.458 0.018 0.823 1.00 0.00 O ATOM 100 CB SER A 5 -5.127 -2.235 1.233 1.00 0.00 C ATOM 101 OG SER A 5 -5.716 -3.289 0.472 1.00 0.00 O ATOM 0 H SER A 5 -2.407 -3.519 0.089 1.00 0.00 H new ATOM 0 HA SER A 5 -3.684 -1.827 -0.247 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.190 -2.465 2.297 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.679 -1.309 1.074 1.00 0.00 H new ATOM 0 HG SER A 5 -5.786 -4.094 1.027 1.00 0.00 H new ATOM 107 N GLU A 6 -2.976 -0.857 2.837 1.00 0.00 N ATOM 108 CA GLU A 6 -2.228 0.074 3.629 1.00 0.00 C ATOM 109 C GLU A 6 -0.938 -0.661 3.831 1.00 0.00 C ATOM 110 O GLU A 6 -0.820 -1.579 4.641 1.00 0.00 O ATOM 111 CB GLU A 6 -2.907 0.441 4.974 1.00 0.00 C ATOM 112 CG GLU A 6 -3.723 -0.698 5.614 1.00 0.00 C ATOM 113 CD GLU A 6 -4.300 -0.215 6.945 1.00 0.00 C ATOM 114 OE1 GLU A 6 -3.956 -0.816 7.998 1.00 0.00 O ATOM 115 OE2 GLU A 6 -5.095 0.762 6.923 1.00 0.00 O ATOM 0 H GLU A 6 -3.504 -1.526 3.397 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.122 1.045 3.146 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.139 0.760 5.678 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.565 1.295 4.812 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.527 -1.006 4.945 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.089 -1.570 5.774 1.00 0.00 H new HETATM 123 N DSN A 7 0.063 -0.317 3.017 1.00 0.00 N HETATM 124 CA DSN A 7 1.178 -1.148 2.717 1.00 0.00 C HETATM 125 C DSN A 7 1.688 -0.339 1.580 1.00 0.00 C HETATM 126 O DSN A 7 1.321 0.834 1.471 1.00 0.00 O HETATM 127 CB DSN A 7 2.239 -1.243 3.834 1.00 0.00 C HETATM 128 OG DSN A 7 1.748 -2.071 4.882 1.00 0.00 O HETATM 0 HG DSN A 7 0.793 -2.241 4.744 1.00 0.00 H new HETATM 0 HB3 DSN A 7 3.167 -1.653 3.436 1.00 0.00 H new HETATM 0 HB2 DSN A 7 2.469 -0.249 4.218 1.00 0.00 H new HETATM 0 HA DSN A 7 0.935 -2.197 2.551 1.00 0.00 H new HETATM 0 H DSN A 7 -0.110 0.523 2.465 1.00 0.00 H new ATOM 134 N THR A 8 2.488 -0.941 0.687 1.00 0.00 N ATOM 135 CA THR A 8 3.307 -0.329 -0.322 1.00 0.00 C ATOM 136 C THR A 8 2.527 0.128 -1.538 1.00 0.00 C ATOM 137 O THR A 8 3.050 0.136 -2.652 1.00 0.00 O ATOM 138 CB THR A 8 4.356 -1.368 -0.691 1.00 0.00 C ATOM 139 OG1 THR A 8 3.782 -2.676 -0.619 1.00 0.00 O ATOM 140 CG2 THR A 8 5.490 -1.301 0.350 1.00 0.00 C ATOM 0 H THR A 8 2.572 -1.957 0.667 1.00 0.00 H new ATOM 0 HA THR A 8 3.755 0.586 0.066 1.00 0.00 H new ATOM 0 HB THR A 8 4.725 -1.172 -1.698 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.266 -2.852 -1.433 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.254 -2.039 0.104 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.932 -0.305 0.343 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.087 -1.512 1.341 1.00 0.00 H new TER 148 THR A 8