USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= 0.0278 (180deg=-0.0677) USER MOD Single : A 9 GLN : amide:sc=-0.00693 X(o=-0.0069,f=-0.016) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.163 4.332 4.286 1.00 21.44 N ATOM 26 CA ARG A 3 3.482 5.732 4.534 1.00 45.14 C ATOM 27 C ARG A 3 4.638 5.860 5.522 1.00 20.23 C ATOM 28 O ARG A 3 4.835 4.996 6.376 1.00 23.22 O ATOM 29 CB ARG A 3 2.255 6.470 5.069 1.00 32.32 C ATOM 30 CG ARG A 3 1.103 6.533 4.080 1.00 11.41 C ATOM 31 CD ARG A 3 0.034 7.518 4.531 1.00 21.52 C ATOM 32 NE ARG A 3 -0.988 7.723 3.508 1.00 5.50 N ATOM 33 CZ ARG A 3 -2.149 8.326 3.740 1.00 63.21 C ATOM 34 NH1 ARG A 3 -2.433 8.780 4.952 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -3.027 8.476 2.757 1.00 41.23 N ATOM 0 HA ARG A 3 3.784 6.182 3.588 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.914 5.978 5.980 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.543 7.485 5.344 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.479 6.826 3.100 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.663 5.542 3.969 1.00 11.41 H new ATOM 0 HD2 ARG A 3 -0.435 7.151 5.444 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.500 8.473 4.774 1.00 21.52 H new ATOM 0 HE ARG A 3 -0.800 7.385 2.564 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -1.760 8.667 5.710 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -3.325 9.243 5.127 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -2.811 8.128 1.823 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -3.918 8.939 2.935 1.00 41.23 H new ATOM 49 N ARG A 4 5.397 6.944 5.400 1.00 21.00 N ATOM 50 CA ARG A 4 6.533 7.184 6.282 1.00 71.20 C ATOM 51 C ARG A 4 6.320 8.447 7.111 1.00 23.23 C ATOM 52 O ARG A 4 6.474 9.563 6.613 1.00 12.35 O ATOM 53 CB ARG A 4 7.822 7.308 5.466 1.00 52.12 C ATOM 54 CG ARG A 4 9.084 7.102 6.286 1.00 2.45 C ATOM 55 CD ARG A 4 10.333 7.416 5.477 1.00 74.43 C ATOM 56 NE ARG A 4 11.551 6.988 6.160 1.00 35.11 N ATOM 57 CZ ARG A 4 11.953 5.724 6.223 1.00 65.44 C ATOM 58 NH1 ARG A 4 11.239 4.768 5.645 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.073 5.414 6.863 1.00 3.13 N ATOM 0 H ARG A 4 5.246 7.670 4.699 1.00 21.00 H new ATOM 0 HA ARG A 4 6.620 6.335 6.960 1.00 71.20 H new ATOM 0 HB2 ARG A 4 7.801 6.578 4.657 1.00 52.12 H new ATOM 0 HB3 ARG A 4 7.856 8.295 5.004 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.052 7.739 7.170 1.00 2.45 H new ATOM 0 HG3 ARG A 4 9.127 6.071 6.637 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.270 6.923 4.507 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.382 8.488 5.287 1.00 74.43 H new ATOM 0 HE ARG A 4 12.124 7.699 6.614 1.00 35.11 H new ATOM 0 HH11 ARG A 4 10.378 5.003 5.150 1.00 3.00 H new ATOM 0 HH12 ARG A 4 11.550 3.798 5.695 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.626 6.147 7.307 1.00 3.13 H new ATOM 0 HH22 ARG A 4 13.381 4.443 6.911 1.00 3.13 H new ATOM 73 N LEU A 5 5.965 8.263 8.379 1.00 74.21 N ATOM 74 CA LEU A 5 5.730 9.387 9.278 1.00 21.02 C ATOM 75 C LEU A 5 6.540 9.235 10.561 1.00 13.34 C ATOM 76 O LEU A 5 6.538 8.175 11.188 1.00 43.32 O ATOM 77 CB LEU A 5 4.241 9.497 9.611 1.00 32.32 C ATOM 78 CG LEU A 5 3.842 10.651 10.531 1.00 24.12 C ATOM 79 CD1 LEU A 5 3.598 11.917 9.726 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.606 10.285 11.340 1.00 23.04 C ATOM 0 H LEU A 5 5.834 7.346 8.807 1.00 74.21 H new ATOM 0 HA LEU A 5 6.051 10.298 8.773 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.687 9.595 8.678 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.923 8.563 10.074 1.00 32.32 H new ATOM 0 HG LEU A 5 4.663 10.838 11.223 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.315 12.727 10.398 1.00 52.03 H new ATOM 0 HD12 LEU A 5 4.508 12.190 9.192 1.00 52.03 H new ATOM 0 HD13 LEU A 5 2.795 11.743 9.009 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.336 11.118 11.989 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.779 10.070 10.663 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.816 9.405 11.948 1.00 23.04 H new ATOM 92 N CYS A 6 7.229 10.303 10.950 1.00 70.23 N ATOM 93 CA CYS A 6 8.042 10.291 12.159 1.00 11.24 C ATOM 94 C CYS A 6 7.472 11.243 13.208 1.00 71.41 C ATOM 95 O CYS A 6 7.285 12.430 12.946 1.00 1.24 O ATOM 96 CB CYS A 6 9.485 10.679 11.834 1.00 44.43 C ATOM 97 SG CYS A 6 10.259 9.652 10.543 1.00 5.11 S ATOM 0 H CYS A 6 7.240 11.189 10.444 1.00 70.23 H new ATOM 0 HA CYS A 6 8.028 9.280 12.565 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.507 11.721 11.516 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.082 10.611 12.744 1.00 44.43 H new ATOM 102 N TYR A 7 7.199 10.712 14.394 1.00 72.31 N ATOM 103 CA TYR A 7 6.648 11.511 15.482 1.00 41.52 C ATOM 104 C TYR A 7 7.434 11.293 16.771 1.00 24.10 C ATOM 105 O TYR A 7 7.804 10.167 17.104 1.00 1.14 O ATOM 106 CB TYR A 7 5.176 11.164 15.703 1.00 34.42 C ATOM 107 CG TYR A 7 4.339 12.336 16.162 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.327 13.529 15.447 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.561 12.254 17.311 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.565 14.603 15.864 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.795 13.323 17.733 1.00 71.34 C ATOM 112 CZ TYR A 7 2.801 14.495 17.006 1.00 34.11 C ATOM 113 OH TYR A 7 2.039 15.563 17.424 1.00 64.40 O ATOM 0 H TYR A 7 7.350 9.731 14.627 1.00 72.31 H new ATOM 0 HA TYR A 7 6.728 12.562 15.203 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.760 10.773 14.774 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.107 10.367 16.443 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.923 13.617 14.551 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.555 11.338 17.884 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.568 15.523 15.298 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.195 13.242 18.627 1.00 71.34 H new ATOM 0 HH TYR A 7 1.560 15.322 18.244 1.00 64.40 H new ATOM 123 N LYS A 8 7.686 12.379 17.493 1.00 12.34 N ATOM 124 CA LYS A 8 8.426 12.310 18.748 1.00 43.21 C ATOM 125 C LYS A 8 9.744 11.565 18.562 1.00 54.23 C ATOM 126 O LYS A 8 10.132 10.754 19.402 1.00 12.21 O ATOM 127 CB LYS A 8 7.585 11.618 19.823 1.00 55.33 C ATOM 128 CG LYS A 8 6.335 12.391 20.208 1.00 31.14 C ATOM 129 CD LYS A 8 5.661 11.788 21.429 1.00 0.33 C ATOM 130 CE LYS A 8 4.947 10.489 21.088 1.00 62.13 C ATOM 131 NZ LYS A 8 3.559 10.728 20.605 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.388 13.319 17.231 1.00 12.34 H new ATOM 0 HA LYS A 8 8.646 13.329 19.067 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.295 10.630 19.466 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.198 11.469 20.712 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.596 13.430 20.411 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.637 12.396 19.371 1.00 31.14 H new ATOM 0 HD2 LYS A 8 6.406 11.602 22.203 1.00 0.33 H new ATOM 0 HD3 LYS A 8 4.946 12.500 21.840 1.00 0.33 H new ATOM 0 HE2 LYS A 8 5.511 9.955 20.323 1.00 62.13 H new ATOM 0 HE3 LYS A 8 4.919 9.848 21.969 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 3.160 9.839 20.241 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 2.973 11.074 21.391 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 3.573 11.438 19.845 1.00 4.24 H new ATOM 145 N GLN A 9 10.427 11.847 17.458 1.00 41.24 N ATOM 146 CA GLN A 9 11.702 11.204 17.162 1.00 21.41 C ATOM 147 C GLN A 9 11.524 9.699 16.985 1.00 23.11 C ATOM 148 O GLN A 9 12.388 8.913 17.375 1.00 75.51 O ATOM 149 CB GLN A 9 12.708 11.482 18.280 1.00 12.21 C ATOM 150 CG GLN A 9 12.764 12.942 18.699 1.00 43.25 C ATOM 151 CD GLN A 9 12.932 13.881 17.519 1.00 4.43 C ATOM 152 OE1 GLN A 9 11.964 14.472 17.039 1.00 71.33 O ATOM 153 NE2 GLN A 9 14.165 14.024 17.048 1.00 52.14 N ATOM 0 H GLN A 9 10.119 12.517 16.753 1.00 41.24 H new ATOM 0 HA GLN A 9 12.082 11.619 16.229 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.452 10.873 19.147 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.699 11.169 17.952 1.00 12.21 H new ATOM 0 HG2 GLN A 9 11.850 13.198 19.235 1.00 43.25 H new ATOM 0 HG3 GLN A 9 13.592 13.085 19.394 1.00 43.25 H new ATOM 0 HE21 GLN A 9 14.937 13.514 17.477 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.340 14.644 16.257 1.00 52.14 H new ATOM 162 N ARG A 10 10.399 9.306 16.396 1.00 40.52 N ATOM 163 CA ARG A 10 10.108 7.896 16.169 1.00 3.44 C ATOM 164 C ARG A 10 9.430 7.692 14.817 1.00 75.40 C ATOM 165 O ARG A 10 8.344 8.216 14.571 1.00 73.13 O ATOM 166 CB ARG A 10 9.217 7.351 17.286 1.00 15.33 C ATOM 167 CG ARG A 10 8.961 5.857 17.187 1.00 74.13 C ATOM 168 CD ARG A 10 10.050 5.057 17.885 1.00 12.41 C ATOM 169 NE ARG A 10 9.852 3.618 17.738 1.00 12.21 N ATOM 170 CZ ARG A 10 8.895 2.940 18.364 1.00 44.43 C ATOM 171 NH1 ARG A 10 8.054 3.568 19.173 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 8.778 1.632 18.178 1.00 23.33 N ATOM 0 H ARG A 10 9.675 9.944 16.068 1.00 40.52 H new ATOM 0 HA ARG A 10 11.052 7.351 16.169 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.681 7.568 18.248 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.262 7.877 17.267 1.00 15.33 H new ATOM 0 HG2 ARG A 10 7.994 5.622 17.632 1.00 74.13 H new ATOM 0 HG3 ARG A 10 8.909 5.565 16.138 1.00 74.13 H new ATOM 0 HD2 ARG A 10 11.022 5.333 17.475 1.00 12.41 H new ATOM 0 HD3 ARG A 10 10.066 5.314 18.944 1.00 12.41 H new ATOM 0 HE ARG A 10 10.482 3.105 17.121 1.00 12.21 H new ATOM 0 HH11 ARG A 10 8.140 4.574 19.317 1.00 55.44 H new ATOM 0 HH12 ARG A 10 7.321 3.045 19.652 1.00 55.44 H new ATOM 0 HH21 ARG A 10 9.422 1.146 17.554 1.00 23.33 H new ATOM 0 HH22 ARG A 10 8.044 1.112 18.659 1.00 23.33 H new ATOM 186 N CYS A 11 10.078 6.927 13.945 1.00 0.22 N ATOM 187 CA CYS A 11 9.540 6.654 12.618 1.00 35.35 C ATOM 188 C CYS A 11 8.905 5.268 12.564 1.00 32.42 C ATOM 189 O CYS A 11 9.450 4.301 13.099 1.00 54.35 O ATOM 190 CB CYS A 11 10.644 6.762 11.565 1.00 14.30 C ATOM 191 SG CYS A 11 11.501 8.370 11.548 1.00 34.14 S ATOM 0 H CYS A 11 10.977 6.485 14.134 1.00 0.22 H new ATOM 0 HA CYS A 11 8.771 7.396 12.405 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.376 5.974 11.740 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.211 6.583 10.581 1.00 14.30 H new ATOM 196 N VAL A 12 7.748 5.177 11.916 1.00 41.23 N ATOM 197 CA VAL A 12 7.038 3.910 11.791 1.00 45.12 C ATOM 198 C VAL A 12 6.332 3.807 10.444 1.00 54.44 C ATOM 199 O VAL A 12 5.682 4.752 9.995 1.00 43.40 O ATOM 200 CB VAL A 12 6.002 3.733 12.916 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.695 3.542 14.256 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.057 4.925 12.962 1.00 34.31 C ATOM 0 H VAL A 12 7.282 5.967 11.469 1.00 41.23 H new ATOM 0 HA VAL A 12 7.785 3.120 11.868 1.00 45.12 H new ATOM 0 HB VAL A 12 5.415 2.839 12.707 1.00 53.35 H new ATOM 0 HG11 VAL A 12 5.946 3.419 15.039 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.327 2.655 14.216 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.309 4.415 14.476 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.331 4.783 13.763 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.628 5.835 13.146 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.534 5.012 12.010 1.00 34.31 H new ATOM 212 N THR A 13 6.461 2.651 9.800 1.00 61.42 N ATOM 213 CA THR A 13 5.837 2.423 8.503 1.00 14.20 C ATOM 214 C THR A 13 4.400 1.936 8.663 1.00 44.22 C ATOM 215 O THR A 13 4.148 0.916 9.304 1.00 64.42 O ATOM 216 CB THR A 13 6.626 1.394 7.672 1.00 42.14 C ATOM 217 OG1 THR A 13 8.031 1.565 7.888 1.00 63.43 O ATOM 218 CG2 THR A 13 6.313 1.541 6.190 1.00 14.03 C ATOM 0 H THR A 13 6.993 1.857 10.157 1.00 61.42 H new ATOM 0 HA THR A 13 5.839 3.379 7.979 1.00 14.20 H new ATOM 0 HB THR A 13 6.329 0.395 7.992 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.526 0.906 7.358 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.882 0.804 5.623 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.247 1.382 6.026 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.585 2.543 5.858 1.00 14.03 H new