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= 1.15 X(o=2.5,f=2.4) USER MOD Set 1.2: A 5 SER OG : rot -72:sc= 0.545 USER MOD Set 1.3: A 6 THR OG1 : rot 165:sc= 0.825 USER MOD Single : A 7 CYS SG : rot 73:sc= 0.198 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 48.427 24.390 27.218 1.00 0.00 N ATOM 23 CA ASN A 3 48.408 22.937 27.080 1.00 0.00 C ATOM 24 C ASN A 3 47.449 22.489 25.950 1.00 0.00 C ATOM 25 O ASN A 3 46.228 22.617 26.073 1.00 0.00 O ATOM 26 CB ASN A 3 48.035 22.263 28.411 1.00 0.00 C ATOM 27 CG ASN A 3 48.014 20.753 28.218 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.893 20.186 27.592 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.992 20.075 28.672 1.00 0.00 N ATOM 0 HA ASN A 3 49.414 22.620 26.807 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.755 22.533 29.184 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.059 22.612 28.749 1.00 0.00 H new ATOM 0 HD21 ASN A 3 46.930 19.071 28.502 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.257 20.550 29.196 1.00 0.00 H new ATOM 36 N LEU A 4 48.005 21.921 24.874 1.00 0.00 N ATOM 37 CA LEU A 4 47.268 21.461 23.699 1.00 0.00 C ATOM 38 C LEU A 4 46.119 20.501 24.031 1.00 0.00 C ATOM 39 O LEU A 4 45.024 20.695 23.506 1.00 0.00 O ATOM 40 CB LEU A 4 48.235 20.823 22.669 1.00 0.00 C ATOM 41 CG LEU A 4 49.218 21.811 22.009 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.229 21.033 21.167 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.509 22.809 21.087 1.00 0.00 C ATOM 0 H LEU A 4 49.010 21.766 24.798 1.00 0.00 H new ATOM 0 HA LEU A 4 46.804 22.346 23.263 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.807 20.039 23.166 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.646 20.342 21.888 1.00 0.00 H new ATOM 0 HG LEU A 4 49.705 22.364 22.813 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.925 21.729 20.699 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.780 20.343 21.806 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.704 20.471 20.395 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.244 23.483 20.647 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.992 22.268 20.295 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.786 23.387 21.663 1.00 0.00 H new ATOM 55 N SER A 5 46.330 19.487 24.885 1.00 0.00 N ATOM 56 CA SER A 5 45.242 18.559 25.242 1.00 0.00 C ATOM 57 C SER A 5 44.086 19.281 25.925 1.00 0.00 C ATOM 58 O SER A 5 42.942 19.030 25.569 1.00 0.00 O ATOM 59 CB SER A 5 45.723 17.333 26.039 1.00 0.00 C ATOM 60 OG SER A 5 46.453 17.660 27.208 1.00 0.00 O ATOM 0 H SER A 5 47.224 19.290 25.334 1.00 0.00 H new ATOM 0 HA SER A 5 44.862 18.160 24.301 1.00 0.00 H new ATOM 0 HB2 SER A 5 44.858 16.731 26.319 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.347 16.714 25.394 1.00 0.00 H new ATOM 0 HG SER A 5 47.336 18.003 26.957 1.00 0.00 H new ATOM 66 N THR A 6 44.343 20.228 26.834 1.00 0.00 N ATOM 67 CA THR A 6 43.297 21.027 27.504 1.00 0.00 C ATOM 68 C THR A 6 42.508 21.856 26.491 1.00 0.00 C ATOM 69 O THR A 6 41.278 21.867 26.546 1.00 0.00 O ATOM 70 CB THR A 6 43.902 21.959 28.572 1.00 0.00 C ATOM 71 OG1 THR A 6 44.542 21.180 29.552 1.00 0.00 O ATOM 72 CG2 THR A 6 42.872 22.820 29.303 1.00 0.00 C ATOM 0 H THR A 6 45.289 20.468 27.132 1.00 0.00 H new ATOM 0 HA THR A 6 42.621 20.326 27.994 1.00 0.00 H new ATOM 0 HB THR A 6 44.582 22.621 28.036 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.126 21.751 30.094 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.377 23.447 30.037 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.350 23.452 28.584 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.153 22.176 29.809 1.00 0.00 H new ATOM 80 N CYS A 7 43.186 22.540 25.555 1.00 0.00 N ATOM 81 CA CYS A 7 42.536 23.340 24.515 1.00 0.00 C ATOM 82 C CYS A 7 41.672 22.468 23.575 1.00 0.00 C ATOM 83 O CYS A 7 40.513 22.806 23.329 1.00 0.00 O ATOM 84 CB CYS A 7 43.592 24.186 23.784 1.00 0.00 C ATOM 85 SG CYS A 7 44.554 25.266 24.902 1.00 0.00 S ATOM 0 H CYS A 7 44.205 22.551 25.502 1.00 0.00 H new ATOM 0 HA CYS A 7 41.830 24.031 24.975 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.275 23.523 23.254 1.00 0.00 H new ATOM 0 HB3 CYS A 7 43.098 24.801 23.032 1.00 0.00 H new ATOM 0 HG CYS A 7 45.388 24.545 25.591 1.00 0.00 H new ATOM 90 N VAL A 8 42.198 21.330 23.092 1.00 0.00 N ATOM 91 CA VAL A 8 41.464 20.376 22.232 1.00 0.00 C ATOM 92 C VAL A 8 40.267 19.779 22.979 1.00 0.00 C ATOM 93 O VAL A 8 39.148 19.812 22.462 1.00 0.00 O ATOM 94 CB VAL A 8 42.397 19.262 21.706 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.640 18.119 21.012 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.385 19.835 20.685 1.00 0.00 C ATOM 0 H VAL A 8 43.156 21.040 23.288 1.00 0.00 H new ATOM 0 HA VAL A 8 41.087 20.927 21.370 1.00 0.00 H new ATOM 0 HB VAL A 8 42.907 18.866 22.584 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.351 17.369 20.665 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.945 17.662 21.717 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.086 18.514 20.161 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.036 19.039 20.323 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.835 20.263 19.847 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.988 20.610 21.158 1.00 0.00 H new ATOM 106 N LEU A 9 40.460 19.282 24.207 1.00 0.00 N ATOM 107 CA LEU A 9 39.375 18.729 25.032 1.00 0.00 C ATOM 108 C LEU A 9 38.276 19.764 25.282 1.00 0.00 C ATOM 109 O LEU A 9 37.105 19.400 25.316 1.00 0.00 O ATOM 110 CB LEU A 9 39.914 18.104 26.325 1.00 0.00 C ATOM 111 CG LEU A 9 40.702 16.797 26.113 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.333 16.357 27.433 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.822 15.650 25.605 1.00 0.00 C ATOM 0 H LEU A 9 41.374 19.251 24.659 1.00 0.00 H new ATOM 0 HA LEU A 9 38.909 17.918 24.472 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.559 18.827 26.824 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.078 17.907 26.996 1.00 0.00 H new ATOM 0 HG LEU A 9 41.460 17.009 25.358 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.890 15.432 27.280 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.010 17.133 27.789 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.550 16.191 28.173 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.430 14.755 25.474 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.032 15.449 26.329 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.376 15.929 24.650 1.00 0.00 H new ATOM 125 N GLY A 10 38.621 21.051 25.409 1.00 0.00 N ATOM 126 CA GLY A 10 37.646 22.131 25.590 1.00 0.00 C ATOM 127 C GLY A 10 36.664 22.152 24.403 1.00 0.00 C ATOM 128 O GLY A 10 35.449 22.173 24.600 1.00 0.00 O ATOM 0 H GLY A 10 39.589 21.373 25.389 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.100 21.988 26.523 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.161 23.089 25.665 1.00 0.00 H new ATOM 132 N LYS A 11 37.195 22.089 23.173 1.00 0.00 N ATOM 133 CA LYS A 11 36.383 22.039 21.943 1.00 0.00 C ATOM 134 C LYS A 11 35.602 20.722 21.848 1.00 0.00 C ATOM 135 O LYS A 11 34.433 20.777 21.465 1.00 0.00 O ATOM 136 CB LYS A 11 37.256 22.275 20.702 1.00 0.00 C ATOM 137 CG LYS A 11 37.769 23.722 20.573 1.00 0.00 C ATOM 138 CD LYS A 11 36.614 24.710 20.369 1.00 0.00 C ATOM 139 CE LYS A 11 37.098 26.134 20.108 1.00 0.00 C ATOM 140 NZ LYS A 11 35.934 26.999 19.836 1.00 0.00 N ATOM 0 H LYS A 11 38.200 22.071 23.000 1.00 0.00 H new ATOM 0 HA LYS A 11 35.650 22.845 21.986 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.109 21.598 20.735 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.682 22.021 19.811 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.327 23.993 21.469 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.461 23.791 19.734 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.002 24.379 19.530 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.975 24.704 21.252 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.650 26.507 20.971 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.783 26.149 19.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.258 27.971 19.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.426 26.644 19.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.297 26.992 20.658 1.00 0.00 H new ATOM 154 N LEU A 12 36.193 19.582 22.241 1.00 0.00 N ATOM 155 CA LEU A 12 35.470 18.301 22.234 1.00 0.00 C ATOM 156 C LEU A 12 34.275 18.360 23.205 1.00 0.00 C ATOM 157 O LEU A 12 33.169 17.972 22.834 1.00 0.00 O ATOM 158 CB LEU A 12 36.412 17.123 22.565 1.00 0.00 C ATOM 159 CG LEU A 12 36.915 16.388 21.316 1.00 0.00 C ATOM 160 CD1 LEU A 12 37.815 17.257 20.440 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.696 15.149 21.730 1.00 0.00 C ATOM 0 H LEU A 12 37.159 19.521 22.564 1.00 0.00 H new ATOM 0 HA LEU A 12 35.084 18.128 21.229 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.267 17.496 23.129 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.889 16.417 23.209 1.00 0.00 H new ATOM 0 HG LEU A 12 36.034 16.122 20.733 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.140 16.684 19.572 1.00 0.00 H new ATOM 0 HD12 LEU A 12 37.262 18.136 20.109 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.686 17.572 21.014 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.052 14.629 20.840 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.548 15.444 22.343 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.049 14.485 22.303 1.00 0.00 H new ATOM 173 N SER A 13 34.444 18.923 24.410 1.00 0.00 N ATOM 174 CA SER A 13 33.348 19.080 25.367 1.00 0.00 C ATOM 175 C SER A 13 32.281 20.021 24.801 1.00 0.00 C ATOM 176 O SER A 13 31.085 19.772 24.956 1.00 0.00 O ATOM 177 CB SER A 13 33.850 19.602 26.719 1.00 0.00 C ATOM 178 OG SER A 13 34.620 18.602 27.351 1.00 0.00 O ATOM 0 H SER A 13 35.340 19.279 24.744 1.00 0.00 H new ATOM 0 HA SER A 13 32.908 18.097 25.532 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.449 20.501 26.574 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.006 19.880 27.350 1.00 0.00 H new ATOM 0 HG SER A 13 34.943 18.935 28.214 1.00 0.00 H new