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= 1.03 X(o=2,f=1.8) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.389 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.577 USER MOD Single : A 7 CYS SG : rot 69:sc= 0.379 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 70:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.647 24.886 27.061 1.00 0.00 N ATOM 23 CA ASN A 3 47.511 23.855 26.450 1.00 0.00 C ATOM 24 C ASN A 3 46.759 23.174 25.307 1.00 0.00 C ATOM 25 O ASN A 3 45.687 22.630 25.540 1.00 0.00 O ATOM 26 CB ASN A 3 47.947 22.823 27.506 1.00 0.00 C ATOM 27 CG ASN A 3 48.585 21.598 26.849 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.420 21.702 25.963 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.126 20.415 27.179 1.00 0.00 N ATOM 0 HA ASN A 3 48.409 24.328 26.052 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.657 23.281 28.195 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.084 22.515 28.096 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.466 19.583 26.696 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.429 20.326 27.918 1.00 0.00 H new ATOM 36 N LEU A 4 47.317 23.188 24.095 1.00 0.00 N ATOM 37 CA LEU A 4 46.741 22.643 22.861 1.00 0.00 C ATOM 38 C LEU A 4 46.117 21.236 22.996 1.00 0.00 C ATOM 39 O LEU A 4 44.927 21.107 22.691 1.00 0.00 O ATOM 40 CB LEU A 4 47.804 22.680 21.742 1.00 0.00 C ATOM 41 CG LEU A 4 48.228 24.099 21.324 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.357 24.021 20.301 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.080 24.908 20.702 1.00 0.00 C ATOM 0 H LEU A 4 48.235 23.603 23.938 1.00 0.00 H new ATOM 0 HA LEU A 4 45.897 23.285 22.607 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.686 22.132 22.075 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.415 22.157 20.869 1.00 0.00 H new ATOM 0 HG LEU A 4 48.548 24.605 22.235 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.653 25.028 20.009 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.211 23.505 20.740 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.015 23.474 19.422 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.440 25.899 20.428 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.714 24.396 19.812 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.269 25.004 21.424 1.00 0.00 H new ATOM 55 N SER A 5 46.846 20.203 23.464 1.00 0.00 N ATOM 56 CA SER A 5 46.267 18.850 23.626 1.00 0.00 C ATOM 57 C SER A 5 45.047 18.855 24.558 1.00 0.00 C ATOM 58 O SER A 5 44.003 18.284 24.241 1.00 0.00 O ATOM 59 CB SER A 5 47.334 17.839 24.056 1.00 0.00 C ATOM 60 OG SER A 5 48.038 18.242 25.218 1.00 0.00 O ATOM 0 H SER A 5 47.827 20.276 23.735 1.00 0.00 H new ATOM 0 HA SER A 5 45.900 18.528 22.651 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.861 16.875 24.240 1.00 0.00 H new ATOM 0 HB3 SER A 5 48.042 17.696 23.240 1.00 0.00 H new ATOM 0 HG SER A 5 48.704 17.562 25.449 1.00 0.00 H new ATOM 66 N THR A 6 45.129 19.553 25.696 1.00 0.00 N ATOM 67 CA THR A 6 43.998 19.676 26.640 1.00 0.00 C ATOM 68 C THR A 6 42.847 20.466 25.996 1.00 0.00 C ATOM 69 O THR A 6 41.686 20.109 26.185 1.00 0.00 O ATOM 70 CB THR A 6 44.429 20.328 27.961 1.00 0.00 C ATOM 71 OG1 THR A 6 45.629 19.745 28.433 1.00 0.00 O ATOM 72 CG2 THR A 6 43.393 20.128 29.068 1.00 0.00 C ATOM 0 H THR A 6 45.971 20.047 25.993 1.00 0.00 H new ATOM 0 HA THR A 6 43.648 18.670 26.871 1.00 0.00 H new ATOM 0 HB THR A 6 44.550 21.390 27.745 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.891 20.173 29.275 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.742 20.606 29.983 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.445 20.573 28.764 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.253 19.062 29.247 1.00 0.00 H new ATOM 80 N CYS A 7 43.139 21.494 25.184 1.00 0.00 N ATOM 81 CA CYS A 7 42.129 22.272 24.470 1.00 0.00 C ATOM 82 C CYS A 7 41.390 21.390 23.441 1.00 0.00 C ATOM 83 O CYS A 7 40.190 21.583 23.260 1.00 0.00 O ATOM 84 CB CYS A 7 42.746 23.519 23.835 1.00 0.00 C ATOM 85 SG CYS A 7 43.382 24.728 25.035 1.00 0.00 S ATOM 0 H CYS A 7 44.093 21.807 25.007 1.00 0.00 H new ATOM 0 HA CYS A 7 41.385 22.620 25.186 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.560 23.214 23.177 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.996 24.004 23.210 1.00 0.00 H new ATOM 0 HG CYS A 7 44.428 24.238 25.631 1.00 0.00 H new ATOM 90 N VAL A 8 42.054 20.414 22.796 1.00 0.00 N ATOM 91 CA VAL A 8 41.413 19.479 21.839 1.00 0.00 C ATOM 92 C VAL A 8 40.406 18.637 22.612 1.00 0.00 C ATOM 93 O VAL A 8 39.262 18.509 22.180 1.00 0.00 O ATOM 94 CB VAL A 8 42.459 18.637 21.084 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.844 17.433 20.356 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.169 19.503 20.033 1.00 0.00 C ATOM 0 H VAL A 8 43.052 20.247 22.920 1.00 0.00 H new ATOM 0 HA VAL A 8 40.884 20.030 21.061 1.00 0.00 H new ATOM 0 HB VAL A 8 43.155 18.269 21.838 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.629 16.878 19.843 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.354 16.782 21.080 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.112 17.783 19.628 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.907 18.901 19.503 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.437 19.887 19.323 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.668 20.337 20.526 1.00 0.00 H new ATOM 106 N LEU A 9 40.792 18.107 23.777 1.00 0.00 N ATOM 107 CA LEU A 9 39.894 17.331 24.646 1.00 0.00 C ATOM 108 C LEU A 9 38.713 18.232 25.100 1.00 0.00 C ATOM 109 O LEU A 9 37.569 17.772 25.212 1.00 0.00 O ATOM 110 CB LEU A 9 40.683 16.761 25.846 1.00 0.00 C ATOM 111 CG LEU A 9 41.708 15.670 25.464 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.646 15.397 26.636 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.025 14.355 25.083 1.00 0.00 C ATOM 0 H LEU A 9 41.738 18.203 24.147 1.00 0.00 H new ATOM 0 HA LEU A 9 39.480 16.484 24.098 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.206 17.577 26.345 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.978 16.346 26.567 1.00 0.00 H new ATOM 0 HG LEU A 9 42.264 16.043 24.604 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.364 14.626 26.355 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.178 16.312 26.897 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.066 15.058 27.494 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.781 13.615 24.821 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.438 13.992 25.927 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.368 14.520 24.229 1.00 0.00 H new ATOM 125 N GLY A 10 38.985 19.533 25.290 1.00 0.00 N ATOM 126 CA GLY A 10 38.014 20.555 25.659 1.00 0.00 C ATOM 127 C GLY A 10 36.996 20.745 24.536 1.00 0.00 C ATOM 128 O GLY A 10 35.801 20.711 24.792 1.00 0.00 O ATOM 0 H GLY A 10 39.928 19.908 25.185 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.503 20.267 26.578 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.525 21.497 25.860 1.00 0.00 H new ATOM 132 N LYS A 11 37.449 20.878 23.285 1.00 0.00 N ATOM 133 CA LYS A 11 36.583 21.007 22.096 1.00 0.00 C ATOM 134 C LYS A 11 35.689 19.773 22.007 1.00 0.00 C ATOM 135 O LYS A 11 34.482 19.929 21.915 1.00 0.00 O ATOM 136 CB LYS A 11 37.396 21.166 20.796 1.00 0.00 C ATOM 137 CG LYS A 11 38.066 22.531 20.621 1.00 0.00 C ATOM 138 CD LYS A 11 37.078 23.679 20.369 1.00 0.00 C ATOM 139 CE LYS A 11 37.898 24.913 19.981 1.00 0.00 C ATOM 140 NZ LYS A 11 37.069 26.118 19.759 1.00 0.00 N ATOM 0 H LYS A 11 38.444 20.900 23.061 1.00 0.00 H new ATOM 0 HA LYS A 11 35.982 21.909 22.206 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.164 20.393 20.768 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.735 20.990 19.947 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.650 22.756 21.514 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.766 22.477 19.787 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.380 23.417 19.574 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.485 23.878 21.262 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.625 25.120 20.766 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.462 24.696 19.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.681 26.918 19.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.392 25.937 18.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.550 26.348 20.630 1.00 0.00 H new ATOM 154 N LEU A 12 36.261 18.567 22.091 1.00 0.00 N ATOM 155 CA LEU A 12 35.510 17.305 22.078 1.00 0.00 C ATOM 156 C LEU A 12 34.419 17.313 23.169 1.00 0.00 C ATOM 157 O LEU A 12 33.287 16.913 22.909 1.00 0.00 O ATOM 158 CB LEU A 12 36.483 16.125 22.255 1.00 0.00 C ATOM 159 CG LEU A 12 37.275 15.801 20.975 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.561 15.043 21.315 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.451 14.927 20.026 1.00 0.00 C ATOM 0 H LEU A 12 37.270 18.437 22.171 1.00 0.00 H new ATOM 0 HA LEU A 12 35.006 17.192 21.118 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.182 16.355 23.059 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.923 15.242 22.562 1.00 0.00 H new ATOM 0 HG LEU A 12 37.511 16.750 20.494 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.107 14.823 20.398 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.182 15.655 21.969 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.311 14.110 21.821 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.034 14.713 19.130 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.194 13.992 20.524 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.538 15.453 19.748 1.00 0.00 H new ATOM 173 N SER A 13 34.737 17.811 24.370 1.00 0.00 N ATOM 174 CA SER A 13 33.790 17.943 25.492 1.00 0.00 C ATOM 175 C SER A 13 32.680 18.957 25.158 1.00 0.00 C ATOM 176 O SER A 13 31.512 18.701 25.434 1.00 0.00 O ATOM 177 CB SER A 13 34.512 18.327 26.789 1.00 0.00 C ATOM 178 OG SER A 13 35.561 17.412 27.082 1.00 0.00 O ATOM 0 H SER A 13 35.675 18.140 24.597 1.00 0.00 H new ATOM 0 HA SER A 13 33.324 16.970 25.649 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.919 19.334 26.698 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.800 18.344 27.614 1.00 0.00 H new ATOM 0 HG SER A 13 36.283 17.522 26.429 1.00 0.00 H new