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= 1.2 X(o=2.5,f=2.3) USER MOD Set 1.2: A 5 SER OG : rot -89:sc= 0.674 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.59 USER MOD Single : A 7 CYS SG : rot 72:sc= 0.176 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 79:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.050 25.727 26.054 1.00 0.00 N ATOM 23 CA ASN A 3 47.702 24.441 25.672 1.00 0.00 C ATOM 24 C ASN A 3 46.799 23.699 24.672 1.00 0.00 C ATOM 25 O ASN A 3 45.700 23.275 25.025 1.00 0.00 O ATOM 26 CB ASN A 3 48.012 23.585 26.887 1.00 0.00 C ATOM 27 CG ASN A 3 48.414 22.182 26.447 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.184 21.985 25.523 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.821 21.157 26.998 1.00 0.00 N ATOM 0 HA ASN A 3 48.660 24.656 25.198 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.817 24.038 27.466 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.140 23.535 27.539 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.006 20.215 26.654 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.173 21.299 27.773 1.00 0.00 H new ATOM 36 N LEU A 4 47.327 23.423 23.468 1.00 0.00 N ATOM 37 CA LEU A 4 46.628 22.741 22.365 1.00 0.00 C ATOM 38 C LEU A 4 45.964 21.426 22.750 1.00 0.00 C ATOM 39 O LEU A 4 44.781 21.265 22.465 1.00 0.00 O ATOM 40 CB LEU A 4 47.561 22.629 21.157 1.00 0.00 C ATOM 41 CG LEU A 4 47.885 23.970 20.477 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.026 23.797 19.466 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.681 24.548 19.717 1.00 0.00 C ATOM 0 H LEU A 4 48.285 23.677 23.227 1.00 0.00 H new ATOM 0 HA LEU A 4 45.777 23.363 22.086 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.493 22.163 21.476 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.106 21.964 20.423 1.00 0.00 H new ATOM 0 HG LEU A 4 48.167 24.654 21.277 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.242 24.755 18.994 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.917 23.437 19.981 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.731 23.076 18.704 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.962 25.494 19.255 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.368 23.846 18.944 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.858 24.714 20.412 1.00 0.00 H new ATOM 55 N SER A 5 46.640 20.497 23.451 1.00 0.00 N ATOM 56 CA SER A 5 46.031 19.200 23.807 1.00 0.00 C ATOM 57 C SER A 5 44.829 19.420 24.740 1.00 0.00 C ATOM 58 O SER A 5 43.799 18.752 24.590 1.00 0.00 O ATOM 59 CB SER A 5 47.042 18.200 24.383 1.00 0.00 C ATOM 60 OG SER A 5 47.768 18.707 25.492 1.00 0.00 O ATOM 0 H SER A 5 47.598 20.617 23.780 1.00 0.00 H new ATOM 0 HA SER A 5 45.671 18.741 22.886 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.515 17.296 24.686 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.744 17.912 23.600 1.00 0.00 H new ATOM 0 HG SER A 5 48.576 19.161 25.174 1.00 0.00 H new ATOM 66 N THR A 6 44.907 20.377 25.681 1.00 0.00 N ATOM 67 CA THR A 6 43.802 20.718 26.588 1.00 0.00 C ATOM 68 C THR A 6 42.673 21.383 25.793 1.00 0.00 C ATOM 69 O THR A 6 41.499 21.090 26.011 1.00 0.00 O ATOM 70 CB THR A 6 44.271 21.627 27.737 1.00 0.00 C ATOM 71 OG1 THR A 6 45.351 21.020 28.424 1.00 0.00 O ATOM 72 CG2 THR A 6 43.182 21.872 28.793 1.00 0.00 C ATOM 0 H THR A 6 45.745 20.938 25.833 1.00 0.00 H new ATOM 0 HA THR A 6 43.431 19.798 27.039 1.00 0.00 H new ATOM 0 HB THR A 6 44.547 22.572 27.270 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.645 21.605 29.153 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.574 22.520 29.577 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.321 22.349 28.324 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.877 20.920 29.228 1.00 0.00 H new ATOM 80 N CYS A 7 43.006 22.272 24.846 1.00 0.00 N ATOM 81 CA CYS A 7 42.011 22.952 23.976 1.00 0.00 C ATOM 82 C CYS A 7 41.256 21.930 23.089 1.00 0.00 C ATOM 83 O CYS A 7 40.035 22.046 22.961 1.00 0.00 O ATOM 84 CB CYS A 7 42.689 24.004 23.143 1.00 0.00 C ATOM 85 SG CYS A 7 43.374 25.406 24.081 1.00 0.00 S ATOM 0 H CYS A 7 43.970 22.546 24.655 1.00 0.00 H new ATOM 0 HA CYS A 7 41.270 23.440 24.609 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.495 23.535 22.579 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.973 24.388 22.416 1.00 0.00 H new ATOM 0 HG CYS A 7 44.432 25.019 24.730 1.00 0.00 H new ATOM 90 N VAL A 8 41.937 20.881 22.593 1.00 0.00 N ATOM 91 CA VAL A 8 41.352 19.794 21.781 1.00 0.00 C ATOM 92 C VAL A 8 40.326 19.034 22.653 1.00 0.00 C ATOM 93 O VAL A 8 39.146 19.010 22.283 1.00 0.00 O ATOM 94 CB VAL A 8 42.453 18.831 21.277 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.941 17.463 20.812 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.177 19.461 20.077 1.00 0.00 C ATOM 0 H VAL A 8 42.938 20.761 22.749 1.00 0.00 H new ATOM 0 HA VAL A 8 40.858 20.215 20.905 1.00 0.00 H new ATOM 0 HB VAL A 8 43.104 18.672 22.137 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.781 16.855 20.476 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.438 16.962 21.639 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.239 17.598 19.989 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.953 18.782 19.723 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.461 19.644 19.276 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.632 20.404 20.380 1.00 0.00 H new ATOM 106 N LEU A 9 40.735 18.516 23.821 1.00 0.00 N ATOM 107 CA LEU A 9 39.810 17.802 24.737 1.00 0.00 C ATOM 108 C LEU A 9 38.684 18.734 25.219 1.00 0.00 C ATOM 109 O LEU A 9 37.544 18.285 25.302 1.00 0.00 O ATOM 110 CB LEU A 9 40.569 17.240 25.900 1.00 0.00 C ATOM 111 CG LEU A 9 41.513 16.070 25.572 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.353 15.692 26.797 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.752 14.820 25.133 1.00 0.00 C ATOM 0 H LEU A 9 41.695 18.574 24.160 1.00 0.00 H new ATOM 0 HA LEU A 9 39.350 16.979 24.190 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.155 18.041 26.351 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.853 16.907 26.652 1.00 0.00 H new ATOM 0 HG LEU A 9 42.148 16.413 24.755 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.014 14.863 26.543 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.950 16.550 27.108 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.694 15.394 27.612 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.460 14.022 24.912 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.084 14.501 25.933 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.168 15.044 24.240 1.00 0.00 H new ATOM 125 N GLY A 10 38.946 20.057 25.326 1.00 0.00 N ATOM 126 CA GLY A 10 37.963 21.052 25.727 1.00 0.00 C ATOM 127 C GLY A 10 36.878 21.156 24.626 1.00 0.00 C ATOM 128 O GLY A 10 35.702 21.062 24.976 1.00 0.00 O ATOM 0 H GLY A 10 39.865 20.455 25.130 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.510 20.772 26.678 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.444 22.019 25.875 1.00 0.00 H new ATOM 132 N LYS A 11 37.229 21.417 23.361 1.00 0.00 N ATOM 133 CA LYS A 11 36.248 21.551 22.274 1.00 0.00 C ATOM 134 C LYS A 11 35.515 20.234 22.075 1.00 0.00 C ATOM 135 O LYS A 11 34.290 20.242 21.919 1.00 0.00 O ATOM 136 CB LYS A 11 36.863 22.092 20.969 1.00 0.00 C ATOM 137 CG LYS A 11 37.032 23.617 20.953 1.00 0.00 C ATOM 138 CD LYS A 11 35.691 24.362 21.084 1.00 0.00 C ATOM 139 CE LYS A 11 35.743 25.873 20.814 1.00 0.00 C ATOM 140 NZ LYS A 11 36.586 26.597 21.797 1.00 0.00 N ATOM 0 H LYS A 11 38.196 21.541 23.062 1.00 0.00 H new ATOM 0 HA LYS A 11 35.520 22.306 22.571 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.836 21.626 20.816 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.232 21.796 20.131 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.690 23.915 21.769 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.520 23.915 20.025 1.00 0.00 H new ATOM 0 HD2 LYS A 11 34.977 23.912 20.394 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.305 24.204 22.091 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.131 26.046 19.810 1.00 0.00 H new ATOM 0 HE3 LYS A 11 34.732 26.278 20.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.588 27.612 21.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.203 26.456 22.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.559 26.231 21.756 1.00 0.00 H new ATOM 154 N LEU A 12 36.192 19.066 22.149 1.00 0.00 N ATOM 155 CA LEU A 12 35.532 17.751 22.007 1.00 0.00 C ATOM 156 C LEU A 12 34.533 17.553 23.162 1.00 0.00 C ATOM 157 O LEU A 12 33.434 17.050 22.941 1.00 0.00 O ATOM 158 CB LEU A 12 36.547 16.616 21.915 1.00 0.00 C ATOM 159 CG LEU A 12 37.401 16.625 20.635 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.371 15.436 20.659 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.575 16.526 19.346 1.00 0.00 C ATOM 0 H LEU A 12 37.198 19.009 22.307 1.00 0.00 H new ATOM 0 HA LEU A 12 34.979 17.731 21.068 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.210 16.667 22.779 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.017 15.666 21.976 1.00 0.00 H new ATOM 0 HG LEU A 12 37.923 17.582 20.627 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.976 15.442 19.752 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.021 15.515 21.530 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.805 14.506 20.711 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.242 16.538 18.484 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.004 15.597 19.350 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.891 17.372 19.287 1.00 0.00 H new ATOM 173 N SER A 13 34.846 18.023 24.374 1.00 0.00 N ATOM 174 CA SER A 13 33.942 17.952 25.552 1.00 0.00 C ATOM 175 C SER A 13 32.727 18.853 25.291 1.00 0.00 C ATOM 176 O SER A 13 31.605 18.476 25.612 1.00 0.00 O ATOM 177 CB SER A 13 34.628 18.343 26.847 1.00 0.00 C ATOM 178 OG SER A 13 35.713 17.467 27.128 1.00 0.00 O ATOM 0 H SER A 13 35.740 18.470 24.578 1.00 0.00 H new ATOM 0 HA SER A 13 33.630 16.915 25.678 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.991 19.368 26.776 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.910 18.315 27.667 1.00 0.00 H new ATOM 0 HG SER A 13 36.489 17.724 26.588 1.00 0.00 H new