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= 0.783 X(o=1.5,f=1.2) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.291 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.445 USER MOD Single : A 7 CYS SG : rot 75:sc= 0.274 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 76:sc= 0.0159 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.460 24.999 27.094 1.00 0.00 N ATOM 23 CA ASN A 3 47.909 23.644 26.684 1.00 0.00 C ATOM 24 C ASN A 3 46.985 23.076 25.609 1.00 0.00 C ATOM 25 O ASN A 3 45.819 22.794 25.894 1.00 0.00 O ATOM 26 CB ASN A 3 47.966 22.726 27.914 1.00 0.00 C ATOM 27 CG ASN A 3 48.280 21.287 27.518 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.037 21.043 26.599 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.668 20.311 28.125 1.00 0.00 N ATOM 0 HA ASN A 3 48.909 23.710 26.255 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.726 23.089 28.606 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.012 22.761 28.441 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.825 19.348 27.829 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.032 20.510 28.897 1.00 0.00 H new ATOM 36 N LEU A 4 47.509 22.859 24.404 1.00 0.00 N ATOM 37 CA LEU A 4 46.755 22.359 23.264 1.00 0.00 C ATOM 38 C LEU A 4 45.891 21.131 23.545 1.00 0.00 C ATOM 39 O LEU A 4 44.741 21.109 23.112 1.00 0.00 O ATOM 40 CB LEU A 4 47.664 22.187 22.026 1.00 0.00 C ATOM 41 CG LEU A 4 47.947 23.514 21.290 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.133 23.346 20.341 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.748 23.972 20.451 1.00 0.00 C ATOM 0 H LEU A 4 48.492 23.031 24.192 1.00 0.00 H new ATOM 0 HA LEU A 4 46.022 23.134 23.039 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.610 21.743 22.337 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.195 21.488 21.334 1.00 0.00 H new ATOM 0 HG LEU A 4 48.157 24.259 22.058 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.324 24.288 19.827 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.017 23.058 20.910 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.906 22.572 19.608 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.991 24.909 19.951 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.514 23.212 19.705 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.885 24.120 21.100 1.00 0.00 H new ATOM 55 N SER A 5 46.401 20.103 24.236 1.00 0.00 N ATOM 56 CA SER A 5 45.584 18.901 24.523 1.00 0.00 C ATOM 57 C SER A 5 44.366 19.260 25.374 1.00 0.00 C ATOM 58 O SER A 5 43.259 18.924 24.974 1.00 0.00 O ATOM 59 CB SER A 5 46.410 17.743 25.125 1.00 0.00 C ATOM 60 OG SER A 5 47.086 18.116 26.302 1.00 0.00 O ATOM 0 H SER A 5 47.352 20.071 24.602 1.00 0.00 H new ATOM 0 HA SER A 5 45.217 18.525 23.568 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.749 16.904 25.340 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.135 17.397 24.388 1.00 0.00 H new ATOM 0 HG SER A 5 47.592 17.350 26.645 1.00 0.00 H new ATOM 66 N THR A 6 44.535 20.022 26.471 1.00 0.00 N ATOM 67 CA THR A 6 43.431 20.473 27.323 1.00 0.00 C ATOM 68 C THR A 6 42.444 21.361 26.541 1.00 0.00 C ATOM 69 O THR A 6 41.226 21.226 26.717 1.00 0.00 O ATOM 70 CB THR A 6 43.941 21.202 28.583 1.00 0.00 C ATOM 71 OG1 THR A 6 45.027 20.495 29.159 1.00 0.00 O ATOM 72 CG2 THR A 6 42.871 21.333 29.665 1.00 0.00 C ATOM 0 H THR A 6 45.450 20.341 26.789 1.00 0.00 H new ATOM 0 HA THR A 6 42.897 19.581 27.650 1.00 0.00 H new ATOM 0 HB THR A 6 44.239 22.196 28.249 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.341 20.971 29.956 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.287 21.854 30.527 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.025 21.898 29.274 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.536 20.341 29.968 1.00 0.00 H new ATOM 80 N CYS A 7 42.951 22.218 25.637 1.00 0.00 N ATOM 81 CA CYS A 7 42.123 23.100 24.803 1.00 0.00 C ATOM 82 C CYS A 7 41.318 22.263 23.801 1.00 0.00 C ATOM 83 O CYS A 7 40.138 22.515 23.588 1.00 0.00 O ATOM 84 CB CYS A 7 43.010 24.169 24.129 1.00 0.00 C ATOM 85 SG CYS A 7 43.845 25.286 25.282 1.00 0.00 S ATOM 0 H CYS A 7 43.952 22.317 25.466 1.00 0.00 H new ATOM 0 HA CYS A 7 41.400 23.635 25.419 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.762 23.668 23.520 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.394 24.760 23.452 1.00 0.00 H new ATOM 0 HG CYS A 7 44.835 24.663 25.850 1.00 0.00 H new ATOM 90 N VAL A 8 41.916 21.225 23.181 1.00 0.00 N ATOM 91 CA VAL A 8 41.239 20.303 22.246 1.00 0.00 C ATOM 92 C VAL A 8 40.189 19.505 23.010 1.00 0.00 C ATOM 93 O VAL A 8 39.109 19.301 22.477 1.00 0.00 O ATOM 94 CB VAL A 8 42.227 19.414 21.447 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.517 18.295 20.672 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.972 20.275 20.418 1.00 0.00 C ATOM 0 H VAL A 8 42.901 21.000 23.319 1.00 0.00 H new ATOM 0 HA VAL A 8 40.735 20.890 21.478 1.00 0.00 H new ATOM 0 HB VAL A 8 42.904 18.967 22.175 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.255 17.703 20.130 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.979 17.654 21.370 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.813 18.733 19.964 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.667 19.651 19.856 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.254 20.726 19.733 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.525 21.060 20.933 1.00 0.00 H new ATOM 106 N LEU A 9 40.448 19.101 24.262 1.00 0.00 N ATOM 107 CA LEU A 9 39.426 18.380 25.050 1.00 0.00 C ATOM 108 C LEU A 9 38.218 19.310 25.217 1.00 0.00 C ATOM 109 O LEU A 9 37.097 18.832 25.154 1.00 0.00 O ATOM 110 CB LEU A 9 39.968 17.918 26.421 1.00 0.00 C ATOM 111 CG LEU A 9 40.926 16.703 26.390 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.361 16.375 27.822 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.271 15.448 25.797 1.00 0.00 C ATOM 0 H LEU A 9 41.333 19.254 24.746 1.00 0.00 H new ATOM 0 HA LEU A 9 39.135 17.472 24.521 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.488 18.755 26.886 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.121 17.673 27.062 1.00 0.00 H new ATOM 0 HG LEU A 9 41.772 16.977 25.759 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.037 15.520 27.810 1.00 0.00 H new ATOM 0 HD12 LEU A 9 41.873 17.236 28.253 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.484 16.136 28.423 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.988 14.627 25.800 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.403 15.173 26.396 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.956 15.651 24.773 1.00 0.00 H new ATOM 125 N GLY A 10 38.432 20.629 25.318 1.00 0.00 N ATOM 126 CA GLY A 10 37.377 21.620 25.410 1.00 0.00 C ATOM 127 C GLY A 10 36.522 21.603 24.131 1.00 0.00 C ATOM 128 O GLY A 10 35.296 21.606 24.225 1.00 0.00 O ATOM 0 H GLY A 10 39.368 21.035 25.338 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.750 21.416 26.278 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.809 22.610 25.555 1.00 0.00 H new ATOM 132 N LYS A 11 37.154 21.500 22.944 1.00 0.00 N ATOM 133 CA LYS A 11 36.458 21.399 21.652 1.00 0.00 C ATOM 134 C LYS A 11 35.623 20.111 21.630 1.00 0.00 C ATOM 135 O LYS A 11 34.447 20.189 21.289 1.00 0.00 O ATOM 136 CB LYS A 11 37.441 21.341 20.463 1.00 0.00 C ATOM 137 CG LYS A 11 38.305 22.589 20.259 1.00 0.00 C ATOM 138 CD LYS A 11 37.493 23.793 19.747 1.00 0.00 C ATOM 139 CE LYS A 11 38.488 24.868 19.288 1.00 0.00 C ATOM 140 NZ LYS A 11 37.827 26.022 18.636 1.00 0.00 N ATOM 0 H LYS A 11 38.170 21.485 22.858 1.00 0.00 H new ATOM 0 HA LYS A 11 35.835 22.288 21.549 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.099 20.483 20.600 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.871 21.162 19.551 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.784 22.853 21.202 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.101 22.364 19.549 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.846 23.494 18.922 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.847 24.181 20.535 1.00 0.00 H new ATOM 0 HE2 LYS A 11 39.058 25.220 20.148 1.00 0.00 H new ATOM 0 HE3 LYS A 11 39.201 24.424 18.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.546 26.716 18.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.305 25.695 17.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.166 26.467 19.305 1.00 0.00 H new ATOM 154 N LEU A 12 36.194 18.975 22.021 1.00 0.00 N ATOM 155 CA LEU A 12 35.449 17.717 22.095 1.00 0.00 C ATOM 156 C LEU A 12 34.298 17.821 23.106 1.00 0.00 C ATOM 157 O LEU A 12 33.216 17.349 22.800 1.00 0.00 O ATOM 158 CB LEU A 12 36.395 16.532 22.351 1.00 0.00 C ATOM 159 CG LEU A 12 37.473 16.324 21.263 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.228 15.026 21.537 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.897 16.245 19.844 1.00 0.00 C ATOM 0 H LEU A 12 37.174 18.898 22.293 1.00 0.00 H new ATOM 0 HA LEU A 12 34.982 17.522 21.130 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.890 16.680 23.311 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.802 15.622 22.435 1.00 0.00 H new ATOM 0 HG LEU A 12 38.129 17.194 21.311 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.988 14.879 20.770 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.705 15.082 22.515 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.530 14.189 21.522 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.707 16.099 19.130 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.201 15.408 19.780 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.372 17.172 19.612 1.00 0.00 H new ATOM 173 N SER A 13 34.459 18.561 24.215 1.00 0.00 N ATOM 174 CA SER A 13 33.376 18.759 25.196 1.00 0.00 C ATOM 175 C SER A 13 32.264 19.580 24.518 1.00 0.00 C ATOM 176 O SER A 13 31.111 19.284 24.780 1.00 0.00 O ATOM 177 CB SER A 13 33.857 19.469 26.462 1.00 0.00 C ATOM 178 OG SER A 13 34.637 18.587 27.243 1.00 0.00 O ATOM 0 H SER A 13 35.330 19.034 24.456 1.00 0.00 H new ATOM 0 HA SER A 13 33.007 17.783 25.510 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.444 20.348 26.195 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.002 19.820 27.039 1.00 0.00 H new ATOM 0 HG SER A 13 35.523 18.485 26.836 1.00 0.00 H new