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= 1.09 K(o=2.2,f=-3.9!) USER MOD Set 1.2: A 8 THR OG1 : rot 89:sc= 1.1 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 65:sc= 1.3 USER MOD Single : A 7 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.094 0.481 -1.072 1.00 0.00 N HETATM 2 CA AFC A 1 0.143 1.041 -2.012 1.00 0.00 C HETATM 3 CB AFC A 1 -0.067 2.550 -1.741 1.00 0.00 C HETATM 4 C AFC A 1 -1.228 -0.938 -2.650 1.00 0.00 C HETATM 5 O AFC A 1 -1.676 -1.130 -3.778 1.00 0.00 O HETATM 6 CD AFC A 1 -0.543 2.884 -0.315 1.00 0.00 C HETATM 7 CE AFC A 1 0.534 3.556 0.549 1.00 0.00 C HETATM 8 CF AFC A 1 0.284 3.352 2.049 1.00 0.00 C HETATM 9 CI AFC A 1 1.196 4.209 2.934 1.00 0.00 C HETATM 10 CJ AFC A 1 0.939 4.012 4.437 1.00 0.00 C HETATM 11 CK AFC A 1 1.517 2.697 4.986 1.00 0.00 C HETATM 12 CL AFC A 1 1.819 2.728 6.494 1.00 0.00 C HETATM 13 CM AFC A 1 3.115 3.498 6.844 1.00 0.00 C HETATM 14 CN2 AFC A 1 4.211 2.583 7.420 1.00 0.00 C HETATM 15 CN1 AFC A 1 2.721 4.646 7.800 1.00 0.00 C HETATM 16 CO1 AFC A 1 3.897 5.536 8.211 1.00 0.00 C HETATM 17 CG AFC A 1 -1.278 0.406 -2.010 1.00 0.00 C HETATM 0 HO13 AFC A 1 4.649 4.933 8.721 1.00 0.00 H new HETATM 0 HO12 AFC A 1 4.337 5.990 7.323 1.00 0.00 H new HETATM 0 HO11 AFC A 1 3.544 6.319 8.882 1.00 0.00 H new HETATM 0 HN23 AFC A 1 3.847 2.109 8.332 1.00 0.00 H new HETATM 0 HN22 AFC A 1 4.466 1.816 6.689 1.00 0.00 H new HETATM 0 HN21 AFC A 1 5.097 3.175 7.647 1.00 0.00 H new HETATM 0 HN12 AFC A 1 1.961 5.262 7.320 1.00 0.00 H new HETATM 0 HN11 AFC A 1 2.268 4.222 8.696 1.00 0.00 H new HETATM 0 HM AFC A 1 3.564 3.909 5.940 1.00 0.00 H new HETATM 0 HL2 AFC A 1 0.980 3.187 7.016 1.00 0.00 H new HETATM 0 HL1 AFC A 1 1.902 1.705 6.862 1.00 0.00 H new HETATM 0 HK2 AFC A 1 0.813 1.890 4.783 1.00 0.00 H new HETATM 0 HK1 AFC A 1 2.435 2.462 4.447 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 1.373 4.848 4.985 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 -0.135 4.033 4.621 1.00 0.00 H new HETATM 0 HI2 AFC A 1 2.236 3.967 2.715 1.00 0.00 H new HETATM 0 HI1 AFC A 1 1.053 5.260 2.682 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.647 0.319 -0.988 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -1.975 1.049 -2.547 1.00 0.00 H new HETATM 0 HF2 AFC A 1 -0.756 3.589 2.273 1.00 0.00 H new HETATM 0 HF1 AFC A 1 0.432 2.301 2.296 1.00 0.00 H new HETATM 0 HE2 AFC A 1 1.512 3.152 0.287 1.00 0.00 H new HETATM 0 HE1 AFC A 1 0.561 4.623 0.329 1.00 0.00 H new HETATM 0 HD2 AFC A 1 -1.411 3.540 -0.375 1.00 0.00 H new HETATM 0 HD1 AFC A 1 -0.870 1.967 0.175 1.00 0.00 H new HETATM 0 HB3 AFC A 1 0.870 3.074 -1.929 1.00 0.00 H new HETATM 0 HB2 AFC A 1 -0.796 2.936 -2.453 1.00 0.00 H new HETATM 0 HA AFC A 1 0.603 0.829 -2.977 1.00 0.00 H new ATOM 47 N ASN A 2 -0.590 -1.884 -1.958 1.00 0.00 N ATOM 48 CA ASN A 2 -0.321 -3.205 -2.399 1.00 0.00 C ATOM 49 C ASN A 2 0.361 -3.636 -1.147 1.00 0.00 C ATOM 50 O ASN A 2 0.454 -2.860 -0.193 1.00 0.00 O ATOM 51 CB ASN A 2 0.563 -3.392 -3.673 1.00 0.00 C ATOM 52 CG ASN A 2 1.825 -2.525 -3.665 1.00 0.00 C ATOM 53 OD1 ASN A 2 2.841 -2.929 -3.089 1.00 0.00 O ATOM 54 ND2 ASN A 2 1.749 -1.317 -4.290 1.00 0.00 N ATOM 0 H ASN A 2 -0.235 -1.711 -1.018 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.195 -3.752 -2.751 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.851 -4.440 -3.757 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.029 -3.152 -4.556 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.557 -0.695 -4.298 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.884 -1.034 -4.750 1.00 0.00 H new HETATM 61 N DTY A 3 0.773 -4.904 -1.083 1.00 0.00 N HETATM 62 CA DTY A 3 1.250 -5.534 0.131 1.00 0.00 C HETATM 63 C DTY A 3 0.050 -5.974 0.930 1.00 0.00 C HETATM 64 O DTY A 3 -0.069 -7.141 1.299 1.00 0.00 O HETATM 65 CB DTY A 3 2.114 -6.798 -0.140 1.00 0.00 C HETATM 66 CG DTY A 3 3.287 -6.468 -1.021 1.00 0.00 C HETATM 67 CD1 DTY A 3 3.427 -7.062 -2.287 1.00 0.00 C HETATM 68 CD2 DTY A 3 4.263 -5.556 -0.585 1.00 0.00 C HETATM 69 CE1 DTY A 3 4.511 -6.732 -3.112 1.00 0.00 C HETATM 70 CE2 DTY A 3 5.340 -5.215 -1.411 1.00 0.00 C HETATM 71 CZ DTY A 3 5.461 -5.799 -2.680 1.00 0.00 C HETATM 72 OH DTY A 3 6.530 -5.439 -3.527 1.00 0.00 O HETATM 0 HH DTY A 3 7.097 -4.779 -3.076 1.00 0.00 H new HETATM 0 HE2 DTY A 3 6.084 -4.496 -1.068 1.00 0.00 H new HETATM 0 HE1 DTY A 3 4.614 -7.202 -4.090 1.00 0.00 H new HETATM 0 HD2 DTY A 3 4.180 -5.110 0.406 1.00 0.00 H new HETATM 0 HD1 DTY A 3 2.687 -7.785 -2.630 1.00 0.00 H new HETATM 0 HB3 DTY A 3 2.468 -7.210 0.805 1.00 0.00 H new HETATM 0 HB2 DTY A 3 1.503 -7.566 -0.614 1.00 0.00 H new HETATM 0 HA DTY A 3 1.869 -4.806 0.655 1.00 0.00 H new HETATM 82 N DSG A 4 -0.893 -5.044 1.182 1.00 0.00 N HETATM 83 CA DSG A 4 -2.147 -5.353 1.810 1.00 0.00 C HETATM 84 C DSG A 4 -2.809 -4.026 2.023 1.00 0.00 C HETATM 85 O DSG A 4 -2.997 -3.602 3.162 1.00 0.00 O HETATM 86 CB DSG A 4 -3.078 -6.266 0.958 1.00 0.00 C HETATM 87 CG DSG A 4 -4.383 -6.561 1.710 1.00 0.00 C HETATM 88 OD1 DSG A 4 -5.374 -5.843 1.522 1.00 0.00 O HETATM 89 ND2 DSG A 4 -4.375 -7.610 2.578 1.00 0.00 N HETATM 0 HD22 DSG A 4 -5.218 -7.845 3.101 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -3.526 -8.160 2.705 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -3.301 -5.781 0.008 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -2.567 -7.200 0.726 1.00 0.00 H new HETATM 0 HA DSG A 4 -1.966 -5.914 2.727 1.00 0.00 H new HETATM 0 H DSG A 4 -0.646 -4.074 0.986 1.00 0.00 H new ATOM 96 N SER A 5 -3.191 -3.360 0.906 1.00 0.00 N ATOM 97 CA SER A 5 -4.063 -2.201 0.840 1.00 0.00 C ATOM 98 C SER A 5 -3.424 -0.931 1.338 1.00 0.00 C ATOM 99 O SER A 5 -3.481 0.098 0.667 1.00 0.00 O ATOM 100 CB SER A 5 -5.454 -2.429 1.473 1.00 0.00 C ATOM 101 OG SER A 5 -6.126 -3.482 0.785 1.00 0.00 O ATOM 0 H SER A 5 -2.870 -3.649 -0.018 1.00 0.00 H new ATOM 0 HA SER A 5 -4.232 -2.061 -0.228 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.348 -2.680 2.528 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.043 -1.513 1.421 1.00 0.00 H new ATOM 0 HG SER A 5 -5.643 -4.323 0.923 1.00 0.00 H new ATOM 107 N GLU A 6 -2.779 -0.981 2.519 1.00 0.00 N ATOM 108 CA GLU A 6 -1.917 0.053 3.017 1.00 0.00 C ATOM 109 C GLU A 6 -0.550 -0.298 2.481 1.00 0.00 C ATOM 110 O GLU A 6 -0.389 -0.475 1.274 1.00 0.00 O ATOM 111 CB GLU A 6 -1.967 0.173 4.566 1.00 0.00 C ATOM 112 CG GLU A 6 -1.933 -1.163 5.341 1.00 0.00 C ATOM 113 CD GLU A 6 -1.876 -0.879 6.843 1.00 0.00 C ATOM 114 OE1 GLU A 6 -2.816 -1.311 7.563 1.00 0.00 O ATOM 115 OE2 GLU A 6 -0.892 -0.228 7.287 1.00 0.00 O ATOM 0 H GLU A 6 -2.860 -1.774 3.155 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.226 1.044 2.684 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.125 0.783 4.892 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.875 0.709 4.842 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.817 -1.755 5.105 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.066 -1.750 5.038 1.00 0.00 H new HETATM 123 N DSN A 7 0.468 -0.421 3.357 1.00 0.00 N HETATM 124 CA DSN A 7 1.784 -0.897 3.035 1.00 0.00 C HETATM 125 C DSN A 7 2.455 -0.082 1.968 1.00 0.00 C HETATM 126 O DSN A 7 2.874 1.051 2.195 1.00 0.00 O HETATM 127 CB DSN A 7 2.689 -0.875 4.283 1.00 0.00 C HETATM 128 OG DSN A 7 1.955 -1.352 5.406 1.00 0.00 O HETATM 0 HG DSN A 7 2.529 -1.341 6.200 1.00 0.00 H new HETATM 0 HB3 DSN A 7 3.569 -1.497 4.119 1.00 0.00 H new HETATM 0 HB2 DSN A 7 3.045 0.138 4.470 1.00 0.00 H new HETATM 0 HA DSN A 7 1.649 -1.914 2.666 1.00 0.00 H new ATOM 134 N THR A 8 2.569 -0.668 0.769 1.00 0.00 N ATOM 135 CA THR A 8 3.341 -0.134 -0.308 1.00 0.00 C ATOM 136 C THR A 8 2.410 0.370 -1.376 1.00 0.00 C ATOM 137 O THR A 8 2.855 0.692 -2.478 1.00 0.00 O ATOM 138 CB THR A 8 4.275 -1.213 -0.820 1.00 0.00 C ATOM 139 OG1 THR A 8 3.641 -2.489 -0.731 1.00 0.00 O ATOM 140 CG2 THR A 8 5.518 -1.232 0.092 1.00 0.00 C ATOM 0 H THR A 8 2.107 -1.547 0.538 1.00 0.00 H new ATOM 0 HA THR A 8 3.950 0.707 0.022 1.00 0.00 H new ATOM 0 HB THR A 8 4.541 -1.010 -1.857 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.144 -2.666 -1.557 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.210 -2.000 -0.252 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.009 -0.260 0.058 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.215 -1.450 1.116 1.00 0.00 H new TER 148 THR A 8