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+ -175:sc= 0 (180deg=-0.00931) USER MOD Single : A 9 GLN : amide:sc= -0.1 X(o=-0.1,f=-0.13) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.125 4.371 4.285 1.00 21.44 N ATOM 26 CA ARG A 3 3.328 5.761 4.676 1.00 45.14 C ATOM 27 C ARG A 3 4.473 5.881 5.678 1.00 20.23 C ATOM 28 O ARG A 3 4.561 5.108 6.632 1.00 23.22 O ATOM 29 CB ARG A 3 2.046 6.337 5.279 1.00 32.32 C ATOM 30 CG ARG A 3 0.807 6.076 4.438 1.00 11.41 C ATOM 31 CD ARG A 3 -0.292 7.084 4.737 1.00 21.52 C ATOM 32 NE ARG A 3 -0.992 6.779 5.981 1.00 5.50 N ATOM 33 CZ ARG A 3 -2.194 7.256 6.285 1.00 63.21 C ATOM 34 NH1 ARG A 3 -2.825 8.057 5.438 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -2.766 6.932 7.437 1.00 41.23 N ATOM 0 HA ARG A 3 3.587 6.329 3.783 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.898 5.911 6.271 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.167 7.412 5.409 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.067 6.123 3.381 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.440 5.068 4.632 1.00 11.41 H new ATOM 0 HD2 ARG A 3 0.140 8.083 4.800 1.00 21.52 H new ATOM 0 HD3 ARG A 3 -1.006 7.097 3.913 1.00 21.52 H new ATOM 0 HE ARG A 3 -0.533 6.166 6.654 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -2.388 8.308 4.551 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -3.748 8.422 5.673 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -2.283 6.316 8.091 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -3.689 7.299 7.669 1.00 41.23 H new ATOM 49 N ARG A 4 5.347 6.857 5.456 1.00 21.00 N ATOM 50 CA ARG A 4 6.487 7.078 6.337 1.00 71.20 C ATOM 51 C ARG A 4 6.319 8.370 7.130 1.00 23.23 C ATOM 52 O ARG A 4 6.517 9.465 6.602 1.00 12.35 O ATOM 53 CB ARG A 4 7.784 7.128 5.527 1.00 52.12 C ATOM 54 CG ARG A 4 9.018 7.407 6.370 1.00 2.45 C ATOM 55 CD ARG A 4 10.287 7.360 5.532 1.00 74.43 C ATOM 56 NE ARG A 4 11.361 8.155 6.121 1.00 35.11 N ATOM 57 CZ ARG A 4 12.509 8.409 5.505 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.732 7.934 4.287 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.439 9.141 6.106 1.00 3.13 N ATOM 0 H ARG A 4 5.287 7.508 4.673 1.00 21.00 H new ATOM 0 HA ARG A 4 6.538 6.246 7.039 1.00 71.20 H new ATOM 0 HB2 ARG A 4 7.916 6.178 5.009 1.00 52.12 H new ATOM 0 HB3 ARG A 4 7.695 7.899 4.762 1.00 52.12 H new ATOM 0 HG2 ARG A 4 8.926 8.387 6.839 1.00 2.45 H new ATOM 0 HG3 ARG A 4 9.084 6.674 7.174 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.616 6.326 5.430 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.073 7.727 4.528 1.00 74.43 H new ATOM 0 HE ARG A 4 11.221 8.536 7.057 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.020 7.372 3.821 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.615 8.131 3.817 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.272 9.509 7.042 1.00 3.13 H new ATOM 0 HH22 ARG A 4 14.321 9.335 5.631 1.00 3.13 H new ATOM 73 N LEU A 5 5.953 8.235 8.400 1.00 74.21 N ATOM 74 CA LEU A 5 5.756 9.393 9.267 1.00 21.02 C ATOM 75 C LEU A 5 6.562 9.251 10.554 1.00 13.34 C ATOM 76 O LEU A 5 6.542 8.202 11.199 1.00 43.32 O ATOM 77 CB LEU A 5 4.273 9.563 9.595 1.00 32.32 C ATOM 78 CG LEU A 5 3.805 10.992 9.869 1.00 24.12 C ATOM 79 CD1 LEU A 5 2.287 11.059 9.908 1.00 52.03 C ATOM 80 CD2 LEU A 5 4.398 11.507 11.173 1.00 23.04 C ATOM 0 H LEU A 5 5.787 7.336 8.853 1.00 74.21 H new ATOM 0 HA LEU A 5 6.107 10.278 8.736 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.690 9.164 8.765 1.00 32.32 H new ATOM 0 HB3 LEU A 5 4.043 8.953 10.468 1.00 32.32 H new ATOM 0 HG LEU A 5 4.155 11.630 9.057 1.00 24.12 H new ATOM 0 HD11 LEU A 5 1.973 12.084 10.104 1.00 52.03 H new ATOM 0 HD12 LEU A 5 1.884 10.733 8.949 1.00 52.03 H new ATOM 0 HD13 LEU A 5 1.914 10.408 10.699 1.00 52.03 H new ATOM 0 HD21 LEU A 5 4.054 12.526 11.352 1.00 23.04 H new ATOM 0 HD22 LEU A 5 4.079 10.867 11.996 1.00 23.04 H new ATOM 0 HD23 LEU A 5 5.486 11.498 11.107 1.00 23.04 H new ATOM 92 N CYS A 6 7.268 10.313 10.924 1.00 70.23 N ATOM 93 CA CYS A 6 8.079 10.310 12.135 1.00 11.24 C ATOM 94 C CYS A 6 7.519 11.282 13.169 1.00 71.41 C ATOM 95 O CYS A 6 7.344 12.468 12.889 1.00 1.24 O ATOM 96 CB CYS A 6 9.528 10.678 11.806 1.00 44.43 C ATOM 97 SG CYS A 6 10.297 9.612 10.545 1.00 5.11 S ATOM 0 H CYS A 6 7.295 11.189 10.401 1.00 70.23 H new ATOM 0 HA CYS A 6 8.053 9.305 12.556 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.560 11.712 11.461 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.121 10.628 12.719 1.00 44.43 H new ATOM 102 N TYR A 7 7.239 10.772 14.363 1.00 72.31 N ATOM 103 CA TYR A 7 6.696 11.593 15.438 1.00 41.52 C ATOM 104 C TYR A 7 7.450 11.354 16.742 1.00 24.10 C ATOM 105 O TYR A 7 7.771 10.217 17.088 1.00 1.14 O ATOM 106 CB TYR A 7 5.209 11.295 15.634 1.00 34.42 C ATOM 107 CG TYR A 7 4.397 12.505 16.039 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.417 13.667 15.278 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.608 12.486 17.182 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.678 14.775 15.644 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.864 13.589 17.556 1.00 71.34 C ATOM 112 CZ TYR A 7 2.902 14.731 16.784 1.00 34.11 C ATOM 113 OH TYR A 7 2.164 15.831 17.152 1.00 64.40 O ATOM 0 H TYR A 7 7.379 9.793 14.611 1.00 72.31 H new ATOM 0 HA TYR A 7 6.817 12.639 15.157 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.803 10.889 14.707 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.099 10.523 16.395 1.00 34.42 H new ATOM 0 HD1 TYR A 7 5.021 13.705 14.384 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.575 11.593 17.789 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.707 15.671 15.041 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.256 13.557 18.448 1.00 71.34 H new ATOM 0 HH TYR A 7 1.673 15.634 17.977 1.00 64.40 H new ATOM 123 N LYS A 8 7.732 12.435 17.462 1.00 12.34 N ATOM 124 CA LYS A 8 8.448 12.345 18.729 1.00 43.21 C ATOM 125 C LYS A 8 9.747 11.561 18.567 1.00 54.23 C ATOM 126 O LYS A 8 10.094 10.738 19.413 1.00 12.21 O ATOM 127 CB LYS A 8 7.567 11.680 19.789 1.00 55.33 C ATOM 128 CG LYS A 8 6.285 12.441 20.081 1.00 31.14 C ATOM 129 CD LYS A 8 5.778 12.161 21.486 1.00 0.33 C ATOM 130 CE LYS A 8 5.122 10.793 21.578 1.00 62.13 C ATOM 131 NZ LYS A 8 3.752 10.793 20.992 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.475 13.384 17.189 1.00 12.34 H new ATOM 0 HA LYS A 8 8.694 13.357 19.051 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.314 10.672 19.459 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.138 11.579 20.712 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.461 13.510 19.963 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.521 12.161 19.355 1.00 31.14 H new ATOM 0 HD2 LYS A 8 6.607 12.216 22.191 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.062 12.930 21.776 1.00 0.33 H new ATOM 0 HE2 LYS A 8 5.739 10.059 21.059 1.00 62.13 H new ATOM 0 HE3 LYS A 8 5.070 10.485 22.622 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 3.307 9.866 21.150 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 3.180 11.534 21.446 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 3.811 10.979 19.970 1.00 4.24 H new ATOM 145 N GLN A 9 10.459 11.825 17.476 1.00 41.24 N ATOM 146 CA GLN A 9 11.719 11.145 17.205 1.00 21.41 C ATOM 147 C GLN A 9 11.502 9.644 17.034 1.00 23.11 C ATOM 148 O GLN A 9 12.337 8.836 17.440 1.00 75.51 O ATOM 149 CB GLN A 9 12.716 11.401 18.336 1.00 12.21 C ATOM 150 CG GLN A 9 12.789 12.859 18.763 1.00 43.25 C ATOM 151 CD GLN A 9 12.845 13.810 17.584 1.00 4.43 C ATOM 152 OE1 GLN A 9 13.683 13.665 16.694 1.00 71.33 O ATOM 153 NE2 GLN A 9 11.951 14.792 17.573 1.00 52.14 N ATOM 0 H GLN A 9 10.185 12.504 16.766 1.00 41.24 H new ATOM 0 HA GLN A 9 12.125 11.544 16.275 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.441 10.792 19.197 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.706 11.074 18.018 1.00 12.21 H new ATOM 0 HG2 GLN A 9 11.920 13.098 19.377 1.00 43.25 H new ATOM 0 HG3 GLN A 9 13.670 13.007 19.387 1.00 43.25 H new ATOM 0 HE21 GLN A 9 11.274 14.874 18.332 1.00 52.14 H new ATOM 0 HE22 GLN A 9 11.941 15.464 16.806 1.00 52.14 H new ATOM 162 N ARG A 10 10.375 9.280 16.430 1.00 40.52 N ATOM 163 CA ARG A 10 10.049 7.877 16.206 1.00 3.44 C ATOM 164 C ARG A 10 9.386 7.682 14.846 1.00 75.40 C ATOM 165 O ARG A 10 8.318 8.236 14.578 1.00 73.13 O ATOM 166 CB ARG A 10 9.125 7.364 17.313 1.00 15.33 C ATOM 167 CG ARG A 10 8.887 5.863 17.262 1.00 74.13 C ATOM 168 CD ARG A 10 8.224 5.360 18.535 1.00 12.41 C ATOM 169 NE ARG A 10 9.204 4.988 19.551 1.00 12.21 N ATOM 170 CZ ARG A 10 8.902 4.298 20.645 1.00 44.43 C ATOM 171 NH1 ARG A 10 7.654 3.908 20.863 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 9.848 3.997 21.525 1.00 23.33 N ATOM 0 H ARG A 10 9.674 9.937 16.088 1.00 40.52 H new ATOM 0 HA ARG A 10 10.978 7.307 16.223 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.554 7.623 18.281 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.166 7.878 17.241 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.259 5.622 16.404 1.00 74.13 H new ATOM 0 HG3 ARG A 10 9.837 5.348 17.117 1.00 74.13 H new ATOM 0 HD2 ARG A 10 7.566 6.134 18.931 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.598 4.498 18.302 1.00 12.41 H new ATOM 0 HE ARG A 10 10.173 5.274 19.413 1.00 12.21 H new ATOM 0 HH11 ARG A 10 6.923 4.138 20.190 1.00 55.44 H new ATOM 0 HH12 ARG A 10 7.425 3.378 21.704 1.00 55.44 H new ATOM 0 HH21 ARG A 10 10.810 4.296 21.362 1.00 23.33 H new ATOM 0 HH22 ARG A 10 9.614 3.467 22.364 1.00 23.33 H new ATOM 186 N CYS A 11 10.025 6.894 13.989 1.00 0.22 N ATOM 187 CA CYS A 11 9.499 6.628 12.655 1.00 35.35 C ATOM 188 C CYS A 11 8.852 5.248 12.592 1.00 32.42 C ATOM 189 O CYS A 11 9.370 4.280 13.150 1.00 54.35 O ATOM 190 CB CYS A 11 10.616 6.728 11.615 1.00 14.30 C ATOM 191 SG CYS A 11 11.514 8.313 11.636 1.00 34.14 S ATOM 0 H CYS A 11 10.909 6.428 14.194 1.00 0.22 H new ATOM 0 HA CYS A 11 8.739 7.377 12.434 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.326 5.918 11.782 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.189 6.578 10.623 1.00 14.30 H new ATOM 196 N VAL A 12 7.716 5.164 11.907 1.00 41.23 N ATOM 197 CA VAL A 12 6.997 3.902 11.769 1.00 45.12 C ATOM 198 C VAL A 12 6.348 3.788 10.394 1.00 54.44 C ATOM 199 O VAL A 12 5.718 4.729 9.911 1.00 43.40 O ATOM 200 CB VAL A 12 5.911 3.754 12.851 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.545 3.570 14.221 1.00 25.41 C ATOM 202 CG2 VAL A 12 4.982 4.958 12.842 1.00 34.31 C ATOM 0 H VAL A 12 7.273 5.955 11.439 1.00 41.23 H new ATOM 0 HA VAL A 12 7.730 3.104 11.889 1.00 45.12 H new ATOM 0 HB VAL A 12 5.319 2.866 12.628 1.00 53.35 H new ATOM 0 HG11 VAL A 12 5.763 3.467 14.973 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.165 2.674 14.217 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.162 4.437 14.456 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.221 4.836 13.613 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.557 5.863 13.039 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.501 5.039 11.867 1.00 34.31 H new ATOM 212 N THR A 13 6.505 2.626 9.767 1.00 61.42 N ATOM 213 CA THR A 13 5.936 2.387 8.447 1.00 14.20 C ATOM 214 C THR A 13 4.498 1.890 8.550 1.00 44.22 C ATOM 215 O THR A 13 4.246 0.783 9.028 1.00 64.42 O ATOM 216 CB THR A 13 6.766 1.359 7.655 1.00 42.14 C ATOM 217 OG1 THR A 13 8.160 1.540 7.927 1.00 63.43 O ATOM 218 CG2 THR A 13 6.514 1.496 6.160 1.00 14.03 C ATOM 0 H THR A 13 7.022 1.836 10.153 1.00 61.42 H new ATOM 0 HA THR A 13 5.952 3.340 7.919 1.00 14.20 H new ATOM 0 HB THR A 13 6.462 0.361 7.969 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.680 0.881 7.421 1.00 63.43 H new ATOM 0 HG21 THR A 13 7.111 0.760 5.621 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.457 1.328 5.952 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.793 2.498 5.834 1.00 14.03 H new