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 X(o=2,f=1.9) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.164 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.825 USER MOD Single : A 7 CYS SG : rot 73:sc= 0.413 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 76:sc= 0.0102 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.512 25.632 27.512 1.00 0.00 N ATOM 23 CA ASN A 3 47.244 24.357 27.409 1.00 0.00 C ATOM 24 C ASN A 3 46.684 23.551 26.231 1.00 0.00 C ATOM 25 O ASN A 3 45.527 23.133 26.284 1.00 0.00 O ATOM 26 CB ASN A 3 47.175 23.567 28.733 1.00 0.00 C ATOM 27 CG ASN A 3 47.852 22.203 28.564 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.028 22.111 28.243 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.123 21.116 28.694 1.00 0.00 N ATOM 0 HA ASN A 3 48.299 24.558 27.223 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.665 24.130 29.528 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.136 23.432 29.032 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.539 20.200 28.527 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.141 21.189 28.962 1.00 0.00 H new ATOM 36 N LEU A 4 47.486 23.352 25.188 1.00 0.00 N ATOM 37 CA LEU A 4 47.161 22.650 23.941 1.00 0.00 C ATOM 38 C LEU A 4 46.295 21.389 24.102 1.00 0.00 C ATOM 39 O LEU A 4 45.170 21.374 23.594 1.00 0.00 O ATOM 40 CB LEU A 4 48.462 22.427 23.141 1.00 0.00 C ATOM 41 CG LEU A 4 48.276 22.397 21.610 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.610 22.675 20.913 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.753 21.055 21.094 1.00 0.00 C ATOM 0 H LEU A 4 48.445 23.699 25.188 1.00 0.00 H new ATOM 0 HA LEU A 4 46.497 23.293 23.364 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.168 23.218 23.393 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.911 21.486 23.458 1.00 0.00 H new ATOM 0 HG LEU A 4 47.537 23.165 21.383 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.468 22.652 19.833 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.978 23.657 21.209 1.00 0.00 H new ATOM 0 HD13 LEU A 4 50.336 21.914 21.200 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.644 21.099 20.010 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.457 20.265 21.356 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.785 20.843 21.548 1.00 0.00 H new ATOM 55 N SER A 5 46.762 20.365 24.830 1.00 0.00 N ATOM 56 CA SER A 5 45.990 19.121 25.043 1.00 0.00 C ATOM 57 C SER A 5 44.620 19.356 25.696 1.00 0.00 C ATOM 58 O SER A 5 43.630 18.782 25.244 1.00 0.00 O ATOM 59 CB SER A 5 46.809 18.091 25.833 1.00 0.00 C ATOM 60 OG SER A 5 47.303 18.613 27.060 1.00 0.00 O ATOM 0 H SER A 5 47.675 20.369 25.286 1.00 0.00 H new ATOM 0 HA SER A 5 45.786 18.719 24.051 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.189 17.218 26.037 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.646 17.752 25.223 1.00 0.00 H new ATOM 0 HG SER A 5 47.816 17.921 27.527 1.00 0.00 H new ATOM 66 N THR A 6 44.534 20.231 26.706 1.00 0.00 N ATOM 67 CA THR A 6 43.262 20.577 27.366 1.00 0.00 C ATOM 68 C THR A 6 42.321 21.288 26.387 1.00 0.00 C ATOM 69 O THR A 6 41.127 21.003 26.377 1.00 0.00 O ATOM 70 CB THR A 6 43.482 21.463 28.605 1.00 0.00 C ATOM 71 OG1 THR A 6 44.391 20.848 29.485 1.00 0.00 O ATOM 72 CG2 THR A 6 42.208 21.687 29.415 1.00 0.00 C ATOM 0 H THR A 6 45.342 20.720 27.091 1.00 0.00 H new ATOM 0 HA THR A 6 42.807 19.642 27.693 1.00 0.00 H new ATOM 0 HB THR A 6 43.846 22.415 28.219 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.525 21.420 30.269 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.430 22.319 30.275 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.460 22.175 28.790 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.823 20.727 29.760 1.00 0.00 H new ATOM 80 N CYS A 7 42.837 22.185 25.534 1.00 0.00 N ATOM 81 CA CYS A 7 42.023 22.870 24.529 1.00 0.00 C ATOM 82 C CYS A 7 41.502 21.873 23.472 1.00 0.00 C ATOM 83 O CYS A 7 40.346 21.985 23.054 1.00 0.00 O ATOM 84 CB CYS A 7 42.802 24.058 23.946 1.00 0.00 C ATOM 85 SG CYS A 7 43.337 25.249 25.211 1.00 0.00 S ATOM 0 H CYS A 7 43.821 22.452 25.524 1.00 0.00 H new ATOM 0 HA CYS A 7 41.130 23.289 24.994 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.677 23.685 23.413 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.178 24.570 23.214 1.00 0.00 H new ATOM 0 HG CYS A 7 44.308 24.736 25.907 1.00 0.00 H new ATOM 90 N VAL A 8 42.316 20.881 23.069 1.00 0.00 N ATOM 91 CA VAL A 8 41.900 19.826 22.110 1.00 0.00 C ATOM 92 C VAL A 8 40.765 19.031 22.762 1.00 0.00 C ATOM 93 O VAL A 8 39.722 18.867 22.135 1.00 0.00 O ATOM 94 CB VAL A 8 43.079 18.934 21.675 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.614 17.707 20.866 1.00 0.00 C ATOM 96 CG2 VAL A 8 44.051 19.721 20.780 1.00 0.00 C ATOM 0 H VAL A 8 43.278 20.783 23.394 1.00 0.00 H new ATOM 0 HA VAL A 8 41.544 20.280 21.185 1.00 0.00 H new ATOM 0 HB VAL A 8 43.564 18.606 22.594 1.00 0.00 H new ATOM 0 HG11 VAL A 8 43.480 17.109 20.582 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.940 17.104 21.475 1.00 0.00 H new ATOM 0 HG13 VAL A 8 42.092 18.039 19.968 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.877 19.074 20.483 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.526 20.070 19.891 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.441 20.577 21.331 1.00 0.00 H new ATOM 106 N LEU A 9 40.953 18.585 24.017 1.00 0.00 N ATOM 107 CA LEU A 9 39.936 17.853 24.774 1.00 0.00 C ATOM 108 C LEU A 9 38.652 18.700 24.822 1.00 0.00 C ATOM 109 O LEU A 9 37.562 18.189 24.589 1.00 0.00 O ATOM 110 CB LEU A 9 40.463 17.519 26.177 1.00 0.00 C ATOM 111 CG LEU A 9 41.398 16.299 26.225 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.200 16.315 27.521 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.600 15.000 26.163 1.00 0.00 C ATOM 0 H LEU A 9 41.822 18.726 24.533 1.00 0.00 H new ATOM 0 HA LEU A 9 39.704 16.906 24.287 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.995 18.386 26.569 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.615 17.339 26.838 1.00 0.00 H new ATOM 0 HG LEU A 9 42.066 16.352 25.365 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.861 15.449 27.551 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.795 17.227 27.570 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.519 16.281 28.371 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.283 14.151 26.198 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.917 14.952 27.011 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.029 14.968 25.235 1.00 0.00 H new ATOM 125 N GLY A 10 38.778 20.023 25.023 1.00 0.00 N ATOM 126 CA GLY A 10 37.661 20.979 25.095 1.00 0.00 C ATOM 127 C GLY A 10 36.889 20.984 23.773 1.00 0.00 C ATOM 128 O GLY A 10 35.662 20.924 23.793 1.00 0.00 O ATOM 0 H GLY A 10 39.687 20.469 25.143 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.994 20.710 25.914 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.040 21.978 25.308 1.00 0.00 H new ATOM 132 N LYS A 11 37.568 21.010 22.617 1.00 0.00 N ATOM 133 CA LYS A 11 36.929 20.933 21.297 1.00 0.00 C ATOM 134 C LYS A 11 36.158 19.622 21.139 1.00 0.00 C ATOM 135 O LYS A 11 35.041 19.633 20.621 1.00 0.00 O ATOM 136 CB LYS A 11 37.939 21.123 20.151 1.00 0.00 C ATOM 137 CG LYS A 11 38.433 22.565 19.957 1.00 0.00 C ATOM 138 CD LYS A 11 37.333 23.524 19.465 1.00 0.00 C ATOM 139 CE LYS A 11 37.944 24.862 19.029 1.00 0.00 C ATOM 140 NZ LYS A 11 36.897 25.849 18.663 1.00 0.00 N ATOM 0 H LYS A 11 38.584 21.086 22.573 1.00 0.00 H new ATOM 0 HA LYS A 11 36.219 21.758 21.235 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.800 20.481 20.335 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.481 20.783 19.222 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.833 22.935 20.901 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.254 22.567 19.241 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.796 23.073 18.630 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.606 23.691 20.259 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.556 25.263 19.837 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.605 24.700 18.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.347 26.741 18.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.329 25.476 17.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.281 26.022 19.483 1.00 0.00 H new ATOM 154 N LEU A 12 36.715 18.483 21.593 1.00 0.00 N ATOM 155 CA LEU A 12 36.017 17.186 21.523 1.00 0.00 C ATOM 156 C LEU A 12 34.765 17.264 22.437 1.00 0.00 C ATOM 157 O LEU A 12 33.672 16.932 21.974 1.00 0.00 O ATOM 158 CB LEU A 12 36.951 16.027 21.914 1.00 0.00 C ATOM 159 CG LEU A 12 38.198 15.877 21.033 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.021 14.681 21.517 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.868 15.663 19.550 1.00 0.00 C ATOM 0 H LEU A 12 37.644 18.435 22.011 1.00 0.00 H new ATOM 0 HA LEU A 12 35.702 16.983 20.499 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.269 16.168 22.947 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.385 15.096 21.879 1.00 0.00 H new ATOM 0 HG LEU A 12 38.754 16.811 21.119 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.908 14.573 20.892 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.324 14.842 22.552 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.419 13.775 21.452 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.793 15.564 18.982 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.274 14.756 19.437 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.302 16.516 19.176 1.00 0.00 H new ATOM 173 N SER A 13 34.885 17.789 23.667 1.00 0.00 N ATOM 174 CA SER A 13 33.762 17.970 24.605 1.00 0.00 C ATOM 175 C SER A 13 32.688 18.887 24.004 1.00 0.00 C ATOM 176 O SER A 13 31.503 18.693 24.268 1.00 0.00 O ATOM 177 CB SER A 13 34.249 18.533 25.921 1.00 0.00 C ATOM 178 OG SER A 13 35.068 17.586 26.590 1.00 0.00 O ATOM 0 H SER A 13 35.778 18.105 24.045 1.00 0.00 H new ATOM 0 HA SER A 13 33.318 16.991 24.787 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.811 19.450 25.746 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.398 18.796 26.549 1.00 0.00 H new ATOM 0 HG SER A 13 35.949 17.556 26.162 1.00 0.00 H new