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= 0.917 K(o=2.3,f=-4.2) USER MOD Set 1.2: A 8 THR OG1 : rot 81:sc= 1.4 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 100:sc= 1.2 USER MOD Single : A 7 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.352 0.635 -1.182 1.00 0.00 N HETATM 2 CA AFC A 1 0.427 1.191 -2.148 1.00 0.00 C HETATM 3 CB AFC A 1 0.288 2.719 -1.944 1.00 0.00 C HETATM 4 C AFC A 1 -1.126 -0.726 -2.628 1.00 0.00 C HETATM 5 O AFC A 1 -1.634 -0.907 -3.733 1.00 0.00 O HETATM 6 CD AFC A 1 -0.147 3.485 -3.210 1.00 0.00 C HETATM 7 CE AFC A 1 -1.003 4.732 -2.927 1.00 0.00 C HETATM 8 CF AFC A 1 -2.484 4.417 -2.652 1.00 0.00 C HETATM 9 CI AFC A 1 -3.383 4.507 -3.899 1.00 0.00 C HETATM 10 CJ AFC A 1 -3.934 5.921 -4.154 1.00 0.00 C HETATM 11 CK AFC A 1 -5.232 5.943 -4.982 1.00 0.00 C HETATM 12 CL AFC A 1 -5.013 5.942 -6.508 1.00 0.00 C HETATM 13 CM AFC A 1 -5.240 7.318 -7.184 1.00 0.00 C HETATM 14 CN2 AFC A 1 -6.033 7.218 -8.503 1.00 0.00 C HETATM 15 CN1 AFC A 1 -3.880 8.043 -7.350 1.00 0.00 C HETATM 16 CO1 AFC A 1 -2.932 7.423 -8.386 1.00 0.00 C HETATM 17 CG AFC A 1 -1.023 0.643 -2.036 1.00 0.00 C HETATM 0 HO13 AFC A 1 -2.703 6.396 -8.101 1.00 0.00 H new HETATM 0 HO12 AFC A 1 -3.409 7.430 -9.366 1.00 0.00 H new HETATM 0 HO11 AFC A 1 -2.009 8.002 -8.427 1.00 0.00 H new HETATM 0 HN23 AFC A 1 -5.489 6.589 -9.208 1.00 0.00 H new HETATM 0 HN22 AFC A 1 -7.012 6.780 -8.307 1.00 0.00 H new HETATM 0 HN21 AFC A 1 -6.159 8.214 -8.928 1.00 0.00 H new HETATM 0 HN12 AFC A 1 -4.070 9.079 -7.629 1.00 0.00 H new HETATM 0 HN11 AFC A 1 -3.375 8.061 -6.384 1.00 0.00 H new HETATM 0 HM AFC A 1 -5.872 7.920 -6.531 1.00 0.00 H new HETATM 0 HL2 AFC A 1 -3.996 5.610 -6.717 1.00 0.00 H new HETATM 0 HL1 AFC A 1 -5.685 5.213 -6.960 1.00 0.00 H new HETATM 0 HK2 AFC A 1 -5.835 5.076 -4.713 1.00 0.00 H new HETATM 0 HK1 AFC A 1 -5.807 6.828 -4.710 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 -4.117 6.408 -3.196 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 -3.175 6.509 -4.670 1.00 0.00 H new HETATM 0 HI2 AFC A 1 -2.815 4.184 -4.771 1.00 0.00 H new HETATM 0 HI1 AFC A 1 -4.217 3.815 -3.787 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.325 0.614 -0.989 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -1.711 1.317 -2.547 1.00 0.00 H new HETATM 0 HF2 AFC A 1 -2.560 3.414 -2.233 1.00 0.00 H new HETATM 0 HF1 AFC A 1 -2.858 5.107 -1.896 1.00 0.00 H new HETATM 0 HE2 AFC A 1 -0.588 5.260 -2.068 1.00 0.00 H new HETATM 0 HE1 AFC A 1 -0.937 5.408 -3.779 1.00 0.00 H new HETATM 0 HD2 AFC A 1 0.743 3.786 -3.763 1.00 0.00 H new HETATM 0 HD1 AFC A 1 -0.710 2.810 -3.855 1.00 0.00 H new HETATM 0 HB3 AFC A 1 -0.438 2.905 -1.152 1.00 0.00 H new HETATM 0 HB2 AFC A 1 1.243 3.118 -1.601 1.00 0.00 H new HETATM 0 HA AFC A 1 0.852 0.913 -3.112 1.00 0.00 H new ATOM 47 N ASN A 2 -0.598 -1.718 -1.904 1.00 0.00 N ATOM 48 CA ASN A 2 -0.537 -3.088 -2.280 1.00 0.00 C ATOM 49 C ASN A 2 0.191 -3.539 -1.060 1.00 0.00 C ATOM 50 O ASN A 2 0.323 -2.761 -0.112 1.00 0.00 O ATOM 51 CB ASN A 2 0.221 -3.448 -3.601 1.00 0.00 C ATOM 52 CG ASN A 2 1.603 -2.788 -3.685 1.00 0.00 C ATOM 53 OD1 ASN A 2 2.516 -3.185 -2.952 1.00 0.00 O ATOM 54 ND2 ASN A 2 1.737 -1.747 -4.552 1.00 0.00 N ATOM 0 H ASN A 2 -0.183 -1.550 -0.988 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.500 -3.534 -2.527 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.334 -4.530 -3.667 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.379 -3.137 -4.456 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.626 -1.251 -4.620 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.949 -1.463 -5.133 1.00 0.00 H new HETATM 61 N DTY A 3 0.661 -4.799 -1.053 1.00 0.00 N HETATM 62 CA DTY A 3 1.382 -5.408 0.046 1.00 0.00 C HETATM 63 C DTY A 3 0.510 -5.495 1.264 1.00 0.00 C HETATM 64 O DTY A 3 0.996 -5.460 2.393 1.00 0.00 O HETATM 65 CB DTY A 3 1.894 -6.832 -0.279 1.00 0.00 C HETATM 66 CG DTY A 3 2.927 -6.769 -1.372 1.00 0.00 C HETATM 67 CD1 DTY A 3 4.202 -6.234 -1.110 1.00 0.00 C HETATM 68 CD2 DTY A 3 2.643 -7.243 -2.664 1.00 0.00 C HETATM 69 CE1 DTY A 3 5.176 -6.183 -2.115 1.00 0.00 C HETATM 70 CE2 DTY A 3 3.615 -7.188 -3.672 1.00 0.00 C HETATM 71 CZ DTY A 3 4.885 -6.661 -3.399 1.00 0.00 C HETATM 72 OH DTY A 3 5.864 -6.633 -4.417 1.00 0.00 O HETATM 0 HH DTY A 3 5.489 -7.005 -5.242 1.00 0.00 H new HETATM 0 HE2 DTY A 3 3.383 -7.556 -4.671 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.161 -5.771 -1.898 1.00 0.00 H new HETATM 0 HD2 DTY A 3 1.659 -7.657 -2.884 1.00 0.00 H new HETATM 0 HD1 DTY A 3 4.434 -5.855 -0.115 1.00 0.00 H new HETATM 0 HB3 DTY A 3 2.324 -7.286 0.614 1.00 0.00 H new HETATM 0 HB2 DTY A 3 1.062 -7.465 -0.589 1.00 0.00 H new HETATM 0 HA DTY A 3 2.244 -4.766 0.227 1.00 0.00 H new HETATM 82 N DSG A 4 -0.819 -5.544 1.056 1.00 0.00 N HETATM 83 CA DSG A 4 -1.747 -5.130 2.044 1.00 0.00 C HETATM 84 C DSG A 4 -2.563 -4.294 1.127 1.00 0.00 C HETATM 85 O DSG A 4 -2.818 -4.714 -0.001 1.00 0.00 O HETATM 86 CB DSG A 4 -2.639 -6.246 2.641 1.00 0.00 C HETATM 87 CG DSG A 4 -3.604 -5.637 3.666 1.00 0.00 C HETATM 88 OD1 DSG A 4 -4.759 -5.332 3.340 1.00 0.00 O HETATM 89 ND2 DSG A 4 -3.107 -5.417 4.916 1.00 0.00 N HETATM 0 HD22 DSG A 4 -3.704 -5.014 5.638 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -2.138 -5.656 5.129 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -3.199 -6.741 1.848 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -2.019 -7.006 3.116 1.00 0.00 H new HETATM 0 HA DSG A 4 -1.295 -4.698 2.937 1.00 0.00 H new HETATM 0 H DSG A 4 -0.918 -5.218 0.095 1.00 0.00 H new ATOM 96 N SER A 5 -2.913 -3.096 1.589 1.00 0.00 N ATOM 97 CA SER A 5 -3.923 -2.252 1.015 1.00 0.00 C ATOM 98 C SER A 5 -3.403 -0.890 1.318 1.00 0.00 C ATOM 99 O SER A 5 -3.145 -0.091 0.423 1.00 0.00 O ATOM 100 CB SER A 5 -5.317 -2.451 1.665 1.00 0.00 C ATOM 101 OG SER A 5 -5.770 -3.790 1.486 1.00 0.00 O ATOM 0 H SER A 5 -2.473 -2.681 2.410 1.00 0.00 H new ATOM 0 HA SER A 5 -4.082 -2.458 -0.044 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.264 -2.219 2.729 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.032 -1.758 1.223 1.00 0.00 H new ATOM 0 HG SER A 5 -5.605 -4.303 2.304 1.00 0.00 H new ATOM 107 N GLU A 6 -3.132 -0.643 2.617 1.00 0.00 N ATOM 108 CA GLU A 6 -2.101 0.269 3.019 1.00 0.00 C ATOM 109 C GLU A 6 -0.985 -0.708 3.239 1.00 0.00 C ATOM 110 O GLU A 6 -1.249 -1.885 3.508 1.00 0.00 O ATOM 111 CB GLU A 6 -2.407 1.083 4.301 1.00 0.00 C ATOM 112 CG GLU A 6 -2.986 0.263 5.471 1.00 0.00 C ATOM 113 CD GLU A 6 -3.146 1.174 6.689 1.00 0.00 C ATOM 114 OE1 GLU A 6 -3.953 2.138 6.606 1.00 0.00 O ATOM 115 OE2 GLU A 6 -2.464 0.917 7.717 1.00 0.00 O ATOM 0 H GLU A 6 -3.631 -1.079 3.393 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.921 1.064 2.295 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.488 1.565 4.635 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.111 1.877 4.050 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.949 -0.163 5.191 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.326 -0.571 5.709 1.00 0.00 H new HETATM 123 N DSN A 7 0.267 -0.287 3.027 1.00 0.00 N HETATM 124 CA DSN A 7 1.318 -1.204 2.729 1.00 0.00 C HETATM 125 C DSN A 7 1.954 -0.381 1.657 1.00 0.00 C HETATM 126 O DSN A 7 1.755 0.837 1.638 1.00 0.00 O HETATM 127 CB DSN A 7 2.262 -1.526 3.915 1.00 0.00 C HETATM 128 OG DSN A 7 2.589 -0.363 4.673 1.00 0.00 O HETATM 0 HG DSN A 7 3.184 -0.610 5.411 1.00 0.00 H new HETATM 0 HB3 DSN A 7 1.788 -2.261 4.566 1.00 0.00 H new HETATM 0 HB2 DSN A 7 3.178 -1.980 3.536 1.00 0.00 H new HETATM 0 HA DSN A 7 1.012 -2.216 2.466 1.00 0.00 H new HETATM 0 H DSN A 7 0.198 0.593 2.516 1.00 0.00 H new ATOM 134 N THR A 8 2.638 -1.023 0.700 1.00 0.00 N ATOM 135 CA THR A 8 3.399 -0.462 -0.380 1.00 0.00 C ATOM 136 C THR A 8 2.534 0.068 -1.507 1.00 0.00 C ATOM 137 O THR A 8 2.929 0.024 -2.671 1.00 0.00 O ATOM 138 CB THR A 8 4.322 -1.578 -0.857 1.00 0.00 C ATOM 139 OG1 THR A 8 3.676 -2.847 -0.695 1.00 0.00 O ATOM 140 CG2 THR A 8 5.575 -1.564 0.039 1.00 0.00 C ATOM 0 H THR A 8 2.663 -2.042 0.678 1.00 0.00 H new ATOM 0 HA THR A 8 3.957 0.409 -0.038 1.00 0.00 H new ATOM 0 HB THR A 8 4.575 -1.428 -1.907 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.067 -3.002 -1.447 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.257 -2.353 -0.277 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.073 -0.598 -0.047 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.283 -1.731 1.076 1.00 0.00 H new TER 148 THR A 8