USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0314 K(o=-0.031,f=-0.66) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 0.213 3.003 1.915 1.00 2.54 N ATOM 16 CA CYS A 2 0.314 3.447 3.300 1.00 60.33 C ATOM 17 C CYS A 2 -1.002 4.062 3.772 1.00 61.41 C ATOM 18 O CYS A 2 -1.873 4.385 2.965 1.00 40.31 O ATOM 19 CB CYS A 2 1.447 4.465 3.449 1.00 42.23 C ATOM 20 SG CYS A 2 3.073 3.852 2.904 1.00 13.45 S ATOM 0 HA CYS A 2 0.531 2.577 3.920 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.197 5.358 2.876 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.516 4.766 4.494 1.00 42.23 H new ATOM 0 HG CYS A 2 3.965 4.784 3.067 1.00 13.45 H new ATOM 25 N ARG A 3 -1.137 4.220 5.084 1.00 13.44 N ATOM 26 CA ARG A 3 -2.345 4.793 5.665 1.00 35.14 C ATOM 27 C ARG A 3 -2.000 5.764 6.790 1.00 63.54 C ATOM 28 O ARG A 3 -1.174 5.462 7.652 1.00 42.24 O ATOM 29 CB ARG A 3 -3.258 3.686 6.194 1.00 61.12 C ATOM 30 CG ARG A 3 -2.556 2.713 7.129 1.00 54.52 C ATOM 31 CD ARG A 3 -3.556 1.872 7.908 1.00 33.12 C ATOM 32 NE ARG A 3 -2.930 0.696 8.507 1.00 63.33 N ATOM 33 CZ ARG A 3 -3.557 -0.123 9.345 1.00 14.35 C ATOM 34 NH1 ARG A 3 -4.819 0.104 9.679 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -2.920 -1.173 9.848 1.00 23.34 N ATOM 0 H ARG A 3 -0.424 3.959 5.765 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.868 5.342 4.882 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -4.098 4.140 6.719 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.671 3.133 5.350 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -1.901 2.060 6.552 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -1.924 3.266 7.824 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -4.010 2.480 8.691 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -4.360 1.556 7.243 1.00 33.12 H new ATOM 0 HE ARG A 3 -1.959 0.492 8.269 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -5.312 0.909 9.293 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -5.298 -0.526 10.322 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -1.949 -1.351 9.591 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -3.401 -1.801 10.491 1.00 23.34 H new ATOM 49 N ARG A 4 -2.637 6.931 6.775 1.00 64.20 N ATOM 50 CA ARG A 4 -2.397 7.946 7.793 1.00 14.45 C ATOM 51 C ARG A 4 -3.627 8.134 8.676 1.00 10.42 C ATOM 52 O ARG A 4 -4.742 8.293 8.178 1.00 74.52 O ATOM 53 CB ARG A 4 -2.017 9.275 7.139 1.00 44.44 C ATOM 54 CG ARG A 4 -1.823 10.410 8.130 1.00 63.42 C ATOM 55 CD ARG A 4 -0.912 11.490 7.570 1.00 25.53 C ATOM 56 NE ARG A 4 -1.604 12.768 7.423 1.00 52.05 N ATOM 57 CZ ARG A 4 -2.408 13.056 6.405 1.00 43.33 C ATOM 58 NH1 ARG A 4 -2.619 12.162 5.449 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 -3.001 14.241 6.341 1.00 70.54 N ATOM 0 H ARG A 4 -3.323 7.196 6.069 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.571 7.608 8.419 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.097 9.140 6.570 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.794 9.555 6.427 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -2.791 10.844 8.382 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -1.399 10.018 9.055 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -0.053 11.617 8.229 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -0.527 11.173 6.601 1.00 25.53 H new ATOM 0 HE ARG A 4 -1.462 13.478 8.141 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -2.164 11.250 5.494 1.00 44.22 H new ATOM 0 HH12 ARG A 4 -3.237 12.386 4.669 1.00 44.22 H new ATOM 0 HH21 ARG A 4 -2.840 14.932 7.074 1.00 70.54 H new ATOM 0 HH22 ARG A 4 -3.618 14.461 5.559 1.00 70.54 H new ATOM 73 N LEU A 5 -3.416 8.114 9.987 1.00 52.22 N ATOM 74 CA LEU A 5 -4.508 8.283 10.940 1.00 0.13 C ATOM 75 C LEU A 5 -4.178 9.368 11.959 1.00 14.10 C ATOM 76 O LEU A 5 -3.117 9.348 12.582 1.00 75.35 O ATOM 77 CB LEU A 5 -4.792 6.962 11.658 1.00 33.21 C ATOM 78 CG LEU A 5 -4.789 5.708 10.782 1.00 3.53 C ATOM 79 CD1 LEU A 5 -3.385 5.131 10.683 1.00 60.14 C ATOM 80 CD2 LEU A 5 -5.756 4.671 11.333 1.00 15.03 C ATOM 0 H LEU A 5 -2.499 7.983 10.415 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.397 8.588 10.387 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -4.050 6.833 12.446 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.764 7.038 12.146 1.00 33.21 H new ATOM 0 HG LEU A 5 -5.118 5.986 9.780 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -3.401 4.239 10.056 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.717 5.872 10.243 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -3.029 4.868 11.679 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -5.741 3.786 10.697 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -5.458 4.397 12.345 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.763 5.087 11.352 1.00 15.03 H new ATOM 92 N CYS A 6 -5.097 10.313 12.126 1.00 0.12 N ATOM 93 CA CYS A 6 -4.907 11.407 13.072 1.00 40.12 C ATOM 94 C CYS A 6 -6.013 11.416 14.124 1.00 2.11 C ATOM 95 O CYS A 6 -7.199 11.397 13.794 1.00 22.33 O ATOM 96 CB CYS A 6 -4.879 12.747 12.335 1.00 44.20 C ATOM 97 SG CYS A 6 -3.336 13.059 11.419 1.00 25.04 S ATOM 0 H CYS A 6 -5.981 10.344 11.618 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.952 11.256 13.576 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.716 12.784 11.638 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.029 13.550 13.057 1.00 44.20 H new ATOM 102 N TYR A 7 -5.616 11.444 15.391 1.00 34.44 N ATOM 103 CA TYR A 7 -6.573 11.453 16.492 1.00 74.23 C ATOM 104 C TYR A 7 -5.894 11.849 17.799 1.00 10.40 C ATOM 105 O TYR A 7 -4.777 11.421 18.088 1.00 14.21 O ATOM 106 CB TYR A 7 -7.226 10.078 16.640 1.00 71.33 C ATOM 107 CG TYR A 7 -8.587 10.121 17.297 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.884 9.298 18.377 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.574 10.984 16.838 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.126 9.334 18.979 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.818 11.028 17.437 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.089 10.200 18.507 1.00 34.25 C ATOM 113 OH TYR A 7 -12.329 10.239 19.105 1.00 63.33 O ATOM 0 H TYR A 7 -4.638 11.461 15.682 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.343 12.190 16.265 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.322 9.623 15.654 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.569 9.435 17.226 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -8.131 8.620 18.751 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.365 11.631 15.999 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.342 8.687 19.816 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.574 11.706 17.070 1.00 35.22 H new ATOM 0 HH TYR A 7 -12.890 10.903 18.653 1.00 63.33 H new ATOM 123 N LYS A 8 -6.579 12.670 18.589 1.00 0.00 N ATOM 124 CA LYS A 8 -6.047 13.124 19.869 1.00 65.42 C ATOM 125 C LYS A 8 -4.650 13.711 19.698 1.00 44.30 C ATOM 126 O LYS A 8 -3.769 13.490 20.529 1.00 25.31 O ATOM 127 CB LYS A 8 -6.005 11.965 20.867 1.00 4.21 C ATOM 128 CG LYS A 8 -7.376 11.401 21.199 1.00 21.33 C ATOM 129 CD LYS A 8 -7.384 10.718 22.556 1.00 11.55 C ATOM 130 CE LYS A 8 -7.028 9.243 22.442 1.00 70.03 C ATOM 131 NZ LYS A 8 -7.081 8.556 23.762 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.505 13.035 18.365 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.706 13.903 20.253 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.382 11.168 20.460 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.528 12.305 21.786 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -8.113 12.204 21.191 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.673 10.688 20.430 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -6.674 11.214 23.218 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -8.369 10.821 23.010 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -7.716 8.756 21.751 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -6.028 9.142 22.020 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -6.832 7.553 23.642 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -6.406 9.004 24.414 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -8.042 8.630 24.153 1.00 42.32 H new ATOM 145 N GLN A 9 -4.454 14.461 18.617 1.00 1.34 N ATOM 146 CA GLN A 9 -3.164 15.080 18.340 1.00 74.15 C ATOM 147 C GLN A 9 -2.088 14.022 18.121 1.00 71.13 C ATOM 148 O GLN A 9 -0.930 14.212 18.495 1.00 45.23 O ATOM 149 CB GLN A 9 -2.760 16.003 19.490 1.00 4.24 C ATOM 150 CG GLN A 9 -3.883 16.911 19.964 1.00 52.22 C ATOM 151 CD GLN A 9 -3.384 18.058 20.822 1.00 65.21 C ATOM 152 OE1 GLN A 9 -2.357 18.668 20.524 1.00 34.42 O ATOM 153 NE2 GLN A 9 -4.110 18.358 21.892 1.00 34.10 N ATOM 0 H GLN A 9 -5.173 14.654 17.919 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.261 15.668 17.428 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.416 15.397 20.328 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -1.917 16.617 19.173 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.410 17.312 19.099 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.604 16.324 20.533 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -4.955 17.826 22.101 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -3.823 19.121 22.505 1.00 34.10 H new ATOM 162 N ARG A 10 -2.479 12.906 17.511 1.00 51.23 N ATOM 163 CA ARG A 10 -1.548 11.816 17.244 1.00 62.31 C ATOM 164 C ARG A 10 -1.629 11.377 15.785 1.00 14.43 C ATOM 165 O ARG A 10 -2.551 10.659 15.392 1.00 54.53 O ATOM 166 CB ARG A 10 -1.840 10.629 18.163 1.00 3.32 C ATOM 167 CG ARG A 10 -0.772 9.549 18.122 1.00 61.12 C ATOM 168 CD ARG A 10 -1.198 8.314 18.900 1.00 50.21 C ATOM 169 NE ARG A 10 -0.444 7.129 18.502 1.00 45.13 N ATOM 170 CZ ARG A 10 -0.393 6.012 19.221 1.00 71.44 C ATOM 171 NH1 ARG A 10 -1.052 5.930 20.369 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 0.317 4.977 18.793 1.00 0.44 N ATOM 0 H ARG A 10 -3.433 12.734 17.193 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.539 12.178 17.441 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -1.941 10.989 19.187 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.798 10.191 17.883 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.569 9.276 17.087 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.157 9.939 18.537 1.00 61.12 H new ATOM 0 HD2 ARG A 10 -1.058 8.491 19.966 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -2.262 8.136 18.743 1.00 50.21 H new ATOM 0 HE ARG A 10 0.073 7.160 17.623 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -1.599 6.724 20.701 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -1.012 5.072 20.920 1.00 32.22 H new ATOM 0 HH21 ARG A 10 0.825 5.037 17.911 1.00 0.44 H new ATOM 0 HH22 ARG A 10 0.355 4.121 19.346 1.00 0.44 H new ATOM 186 N CYS A 11 -0.662 11.812 14.985 1.00 61.34 N ATOM 187 CA CYS A 11 -0.625 11.466 13.570 1.00 43.11 C ATOM 188 C CYS A 11 0.560 10.553 13.264 1.00 14.45 C ATOM 189 O CYS A 11 1.693 10.840 13.650 1.00 72.23 O ATOM 190 CB CYS A 11 -0.540 12.732 12.716 1.00 52.42 C ATOM 191 SG CYS A 11 -2.008 13.806 12.833 1.00 1.12 S ATOM 0 H CYS A 11 0.108 12.406 15.293 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.545 10.933 13.328 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.339 13.302 13.016 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.394 12.446 11.674 1.00 52.42 H new ATOM 196 N VAL A 12 0.287 9.452 12.570 1.00 32.12 N ATOM 197 CA VAL A 12 1.330 8.499 12.210 1.00 73.24 C ATOM 198 C VAL A 12 1.061 7.880 10.844 1.00 73.53 C ATOM 199 O VAL A 12 -0.089 7.755 10.421 1.00 54.13 O ATOM 200 CB VAL A 12 1.447 7.375 13.256 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.083 7.898 14.534 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.080 6.769 13.541 1.00 70.23 C ATOM 0 H VAL A 12 -0.647 9.199 12.246 1.00 32.12 H new ATOM 0 HA VAL A 12 2.268 9.054 12.176 1.00 73.24 H new ATOM 0 HB VAL A 12 2.090 6.593 12.853 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.157 7.089 15.261 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.080 8.281 14.314 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.469 8.700 14.944 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.181 5.976 14.282 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.588 7.541 13.924 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.333 6.355 12.621 1.00 70.23 H new ATOM 212 N THR A 13 2.131 7.494 10.154 1.00 51.23 N ATOM 213 CA THR A 13 2.011 6.888 8.833 1.00 73.02 C ATOM 214 C THR A 13 2.490 5.441 8.847 1.00 34.53 C ATOM 215 O THR A 13 3.688 5.173 8.941 1.00 33.25 O ATOM 216 CB THR A 13 2.816 7.673 7.781 1.00 5.24 C ATOM 217 OG1 THR A 13 3.249 8.924 8.327 1.00 65.53 O ATOM 218 CG2 THR A 13 1.980 7.922 6.534 1.00 35.32 C ATOM 0 H THR A 13 3.090 7.590 10.488 1.00 51.23 H new ATOM 0 HA THR A 13 0.954 6.916 8.567 1.00 73.02 H new ATOM 0 HB THR A 13 3.686 7.077 7.504 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.762 9.416 7.652 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.570 8.478 5.805 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.676 6.968 6.103 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.094 8.499 6.799 1.00 35.32 H new ATOM 226 N TYR A 14 1.547 4.511 8.753 1.00 14.33 N ATOM 227 CA TYR A 14 1.872 3.089 8.756 1.00 14.33 C ATOM 228 C TYR A 14 1.775 2.506 7.350 1.00 72.55 C ATOM 229 O TYR A 14 0.765 2.668 6.664 1.00 14.40 O ATOM 230 CB TYR A 14 0.936 2.333 9.699 1.00 14.24 C ATOM 231 CG TYR A 14 1.433 2.275 11.127 1.00 53.01 C ATOM 232 CD1 TYR A 14 2.455 1.408 11.492 1.00 30.54 C ATOM 233 CD2 TYR A 14 0.879 3.086 12.109 1.00 13.14 C ATOM 234 CE1 TYR A 14 2.912 1.350 12.794 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.330 3.036 13.415 1.00 30.23 C ATOM 236 CZ TYR A 14 2.346 2.167 13.752 1.00 53.44 C ATOM 237 OH TYR A 14 2.797 2.113 15.051 1.00 2.04 O ATOM 0 H TYR A 14 0.551 4.716 8.674 1.00 14.33 H new ATOM 0 HA TYR A 14 2.898 2.977 9.107 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.044 2.809 9.683 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.803 1.317 9.328 1.00 14.24 H new ATOM 0 HD1 TYR A 14 2.900 0.768 10.745 1.00 30.54 H new ATOM 0 HD2 TYR A 14 0.083 3.767 11.848 1.00 13.14 H new ATOM 0 HE1 TYR A 14 3.707 0.670 13.061 1.00 55.01 H new ATOM 0 HE2 TYR A 14 0.889 3.674 14.167 1.00 30.23 H new ATOM 0 HH TYR A 14 2.295 2.752 15.599 1.00 2.04 H new