USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 85 hydrogens (0 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 Set 1.1: A 3 ASN : amide:sc= 1.23 X(o=2.6,f=2.3) USER MOD Set 1.2: A 5 SER OG : rot -84:sc= 0.594 USER MOD Set 1.3: A 6 THR OG1 : rot 156:sc= 0.808 USER MOD Single : A 7 CYS SG : rot 71:sc= 0.334 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 79:sc= 0.0415 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.823 25.120 27.918 1.00 0.00 N ATOM 23 CA ASN A 3 47.416 23.829 27.554 1.00 0.00 C ATOM 24 C ASN A 3 46.716 23.270 26.315 1.00 0.00 C ATOM 25 O ASN A 3 45.515 23.002 26.350 1.00 0.00 O ATOM 26 CB ASN A 3 47.325 22.826 28.724 1.00 0.00 C ATOM 27 CG ASN A 3 47.723 21.423 28.266 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.731 21.220 27.606 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.898 20.437 28.501 1.00 0.00 N ATOM 0 HA ASN A 3 48.471 23.984 27.330 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.977 23.147 29.536 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.309 22.811 29.118 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.098 19.506 28.134 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.054 20.598 29.051 1.00 0.00 H new ATOM 36 N LEU A 4 47.467 23.078 25.228 1.00 0.00 N ATOM 37 CA LEU A 4 46.974 22.607 23.928 1.00 0.00 C ATOM 38 C LEU A 4 46.067 21.371 24.022 1.00 0.00 C ATOM 39 O LEU A 4 44.943 21.434 23.524 1.00 0.00 O ATOM 40 CB LEU A 4 48.152 22.387 22.961 1.00 0.00 C ATOM 41 CG LEU A 4 48.851 23.690 22.528 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.155 23.358 21.808 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.986 24.525 21.576 1.00 0.00 C ATOM 0 H LEU A 4 48.472 23.252 25.227 1.00 0.00 H new ATOM 0 HA LEU A 4 46.334 23.393 23.528 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.884 21.734 23.437 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.790 21.867 22.074 1.00 0.00 H new ATOM 0 HG LEU A 4 49.033 24.269 23.433 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.647 24.281 21.503 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.810 22.802 22.479 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.940 22.753 20.927 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.522 25.433 21.299 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.768 23.945 20.679 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.053 24.791 22.072 1.00 0.00 H new ATOM 55 N SER A 5 46.494 20.281 24.677 1.00 0.00 N ATOM 56 CA SER A 5 45.639 19.086 24.817 1.00 0.00 C ATOM 57 C SER A 5 44.297 19.397 25.490 1.00 0.00 C ATOM 58 O SER A 5 43.265 18.956 24.986 1.00 0.00 O ATOM 59 CB SER A 5 46.370 17.894 25.452 1.00 0.00 C ATOM 60 OG SER A 5 46.948 18.173 26.718 1.00 0.00 O ATOM 0 H SER A 5 47.412 20.199 25.113 1.00 0.00 H new ATOM 0 HA SER A 5 45.398 18.770 23.802 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.668 17.067 25.560 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.154 17.559 24.773 1.00 0.00 H new ATOM 0 HG SER A 5 47.828 18.585 26.592 1.00 0.00 H new ATOM 66 N THR A 6 44.272 20.197 26.563 1.00 0.00 N ATOM 67 CA THR A 6 43.012 20.596 27.230 1.00 0.00 C ATOM 68 C THR A 6 42.147 21.446 26.284 1.00 0.00 C ATOM 69 O THR A 6 40.923 21.336 26.312 1.00 0.00 O ATOM 70 CB THR A 6 43.218 21.347 28.552 1.00 0.00 C ATOM 71 OG1 THR A 6 44.212 20.736 29.344 1.00 0.00 O ATOM 72 CG2 THR A 6 41.959 21.329 29.425 1.00 0.00 C ATOM 0 H THR A 6 45.110 20.586 26.995 1.00 0.00 H new ATOM 0 HA THR A 6 42.502 19.665 27.476 1.00 0.00 H new ATOM 0 HB THR A 6 43.490 22.361 28.259 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.593 21.397 29.959 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.150 21.872 30.351 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.138 21.804 28.889 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.692 20.298 29.658 1.00 0.00 H new ATOM 80 N CYS A 7 42.760 22.269 25.418 1.00 0.00 N ATOM 81 CA CYS A 7 42.028 23.096 24.447 1.00 0.00 C ATOM 82 C CYS A 7 41.341 22.189 23.398 1.00 0.00 C ATOM 83 O CYS A 7 40.152 22.396 23.137 1.00 0.00 O ATOM 84 CB CYS A 7 42.970 24.137 23.824 1.00 0.00 C ATOM 85 SG CYS A 7 43.630 25.331 25.036 1.00 0.00 S ATOM 0 H CYS A 7 43.773 22.379 25.372 1.00 0.00 H new ATOM 0 HA CYS A 7 41.237 23.654 24.949 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.801 23.622 23.342 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.436 24.679 23.044 1.00 0.00 H new ATOM 0 HG CYS A 7 44.487 24.735 25.810 1.00 0.00 H new ATOM 90 N VAL A 8 42.021 21.148 22.872 1.00 0.00 N ATOM 91 CA VAL A 8 41.382 20.215 21.909 1.00 0.00 C ATOM 92 C VAL A 8 40.272 19.445 22.642 1.00 0.00 C ATOM 93 O VAL A 8 39.171 19.354 22.105 1.00 0.00 O ATOM 94 CB VAL A 8 42.349 19.212 21.242 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.672 18.592 20.009 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.663 19.840 20.759 1.00 0.00 C ATOM 0 H VAL A 8 42.994 20.932 23.090 1.00 0.00 H new ATOM 0 HA VAL A 8 40.991 20.827 21.096 1.00 0.00 H new ATOM 0 HB VAL A 8 42.585 18.476 22.011 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.353 17.884 19.537 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.764 18.073 20.315 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.418 19.379 19.299 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.287 19.072 20.303 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.447 20.616 20.024 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.189 20.279 21.606 1.00 0.00 H new ATOM 106 N LEU A 9 40.526 18.954 23.866 1.00 0.00 N ATOM 107 CA LEU A 9 39.519 18.257 24.674 1.00 0.00 C ATOM 108 C LEU A 9 38.313 19.184 24.898 1.00 0.00 C ATOM 109 O LEU A 9 37.177 18.730 24.854 1.00 0.00 O ATOM 110 CB LEU A 9 40.155 17.782 26.000 1.00 0.00 C ATOM 111 CG LEU A 9 41.111 16.579 25.838 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.038 16.464 27.043 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.341 15.267 25.710 1.00 0.00 C ATOM 0 H LEU A 9 41.436 19.030 24.321 1.00 0.00 H new ATOM 0 HA LEU A 9 39.158 17.370 24.153 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.703 18.612 26.447 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.361 17.512 26.697 1.00 0.00 H new ATOM 0 HG LEU A 9 41.688 16.754 24.930 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.703 15.611 26.910 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.630 17.375 27.135 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.445 16.324 27.946 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.044 14.442 25.598 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.738 15.110 26.604 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.690 15.311 24.837 1.00 0.00 H new ATOM 125 N GLY A 10 38.540 20.498 25.035 1.00 0.00 N ATOM 126 CA GLY A 10 37.499 21.514 25.206 1.00 0.00 C ATOM 127 C GLY A 10 36.617 21.565 23.956 1.00 0.00 C ATOM 128 O GLY A 10 35.396 21.604 24.082 1.00 0.00 O ATOM 0 H GLY A 10 39.481 20.892 25.029 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.892 21.283 26.082 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.954 22.489 25.382 1.00 0.00 H new ATOM 132 N LYS A 11 37.216 21.524 22.758 1.00 0.00 N ATOM 133 CA LYS A 11 36.484 21.499 21.477 1.00 0.00 C ATOM 134 C LYS A 11 35.703 20.186 21.351 1.00 0.00 C ATOM 135 O LYS A 11 34.545 20.241 20.940 1.00 0.00 O ATOM 136 CB LYS A 11 37.439 21.711 20.282 1.00 0.00 C ATOM 137 CG LYS A 11 37.836 23.181 20.064 1.00 0.00 C ATOM 138 CD LYS A 11 36.636 24.035 19.625 1.00 0.00 C ATOM 139 CE LYS A 11 37.065 25.417 19.128 1.00 0.00 C ATOM 140 NZ LYS A 11 35.879 26.201 18.710 1.00 0.00 N ATOM 0 H LYS A 11 38.230 21.507 22.646 1.00 0.00 H new ATOM 0 HA LYS A 11 35.773 22.325 21.463 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.341 21.119 20.439 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.964 21.334 19.377 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.253 23.586 20.986 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.619 23.238 19.308 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.094 23.518 18.834 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.947 24.149 20.462 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.600 25.946 19.917 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.755 25.312 18.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.183 27.137 18.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.385 25.702 17.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.235 26.315 19.519 1.00 0.00 H new ATOM 154 N LEU A 12 36.275 19.040 21.752 1.00 0.00 N ATOM 155 CA LEU A 12 35.575 17.746 21.733 1.00 0.00 C ATOM 156 C LEU A 12 34.355 17.851 22.658 1.00 0.00 C ATOM 157 O LEU A 12 33.233 17.556 22.249 1.00 0.00 O ATOM 158 CB LEU A 12 36.498 16.592 22.142 1.00 0.00 C ATOM 159 CG LEU A 12 37.669 16.305 21.193 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.465 15.115 21.738 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.220 15.964 19.770 1.00 0.00 C ATOM 0 H LEU A 12 37.233 18.984 22.098 1.00 0.00 H new ATOM 0 HA LEU A 12 35.250 17.521 20.717 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.901 16.808 23.131 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.898 15.686 22.233 1.00 0.00 H new ATOM 0 HG LEU A 12 38.269 17.213 21.143 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.301 14.901 21.072 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.845 15.355 22.731 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.817 14.241 21.799 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.095 15.772 19.149 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.588 15.076 19.791 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.657 16.801 19.356 1.00 0.00 H new ATOM 173 N SER A 13 34.542 18.403 23.867 1.00 0.00 N ATOM 174 CA SER A 13 33.476 18.618 24.859 1.00 0.00 C ATOM 175 C SER A 13 32.415 19.588 24.295 1.00 0.00 C ATOM 176 O SER A 13 31.232 19.376 24.546 1.00 0.00 O ATOM 177 CB SER A 13 34.037 19.129 26.179 1.00 0.00 C ATOM 178 OG SER A 13 34.763 18.084 26.811 1.00 0.00 O ATOM 0 H SER A 13 35.457 18.719 24.189 1.00 0.00 H new ATOM 0 HA SER A 13 33.000 17.658 25.061 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.687 19.986 26.005 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.228 19.469 26.825 1.00 0.00 H new ATOM 0 HG SER A 13 35.649 18.006 26.400 1.00 0.00 H new