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+ 149:sc= -0.219 (180deg=-1.12) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.090 4.467 4.356 1.00 21.44 N ATOM 26 CA ARG A 3 3.416 5.871 4.576 1.00 45.14 C ATOM 27 C ARG A 3 4.513 6.015 5.627 1.00 20.23 C ATOM 28 O ARG A 3 4.439 5.420 6.702 1.00 23.22 O ATOM 29 CB ARG A 3 2.171 6.643 5.014 1.00 32.32 C ATOM 30 CG ARG A 3 0.997 6.498 4.058 1.00 11.41 C ATOM 31 CD ARG A 3 -0.018 7.614 4.250 1.00 21.52 C ATOM 32 NE ARG A 3 -0.882 7.775 3.084 1.00 5.50 N ATOM 33 CZ ARG A 3 -2.034 8.434 3.108 1.00 63.21 C ATOM 34 NH1 ARG A 3 -2.460 8.992 4.232 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -2.764 8.537 2.004 1.00 41.23 N ATOM 0 HA ARG A 3 3.780 6.286 3.636 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.869 6.297 6.003 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.423 7.699 5.109 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.360 6.507 3.030 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.514 5.534 4.217 1.00 11.41 H new ATOM 0 HD2 ARG A 3 -0.629 7.401 5.127 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.505 8.550 4.445 1.00 21.52 H new ATOM 0 HE ARG A 3 -0.584 7.358 2.202 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -1.902 8.916 5.083 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -3.346 9.498 4.247 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -2.440 8.110 1.136 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -3.649 9.044 2.023 1.00 41.23 H new ATOM 49 N ARG A 4 5.529 6.809 5.308 1.00 21.00 N ATOM 50 CA ARG A 4 6.643 7.030 6.224 1.00 71.20 C ATOM 51 C ARG A 4 6.443 8.316 7.021 1.00 23.23 C ATOM 52 O ARG A 4 6.627 9.417 6.500 1.00 12.35 O ATOM 53 CB ARG A 4 7.961 7.095 5.452 1.00 52.12 C ATOM 54 CG ARG A 4 9.187 6.851 6.317 1.00 2.45 C ATOM 55 CD ARG A 4 10.470 6.972 5.512 1.00 74.43 C ATOM 56 NE ARG A 4 11.613 7.321 6.352 1.00 35.11 N ATOM 57 CZ ARG A 4 12.188 6.473 7.198 1.00 65.44 C ATOM 58 NH1 ARG A 4 11.730 5.235 7.316 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.224 6.865 7.930 1.00 3.13 N ATOM 0 H ARG A 4 5.605 7.310 4.423 1.00 21.00 H new ATOM 0 HA ARG A 4 6.680 6.193 6.921 1.00 71.20 H new ATOM 0 HB2 ARG A 4 7.940 6.356 4.651 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.048 8.074 4.981 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.203 7.568 7.138 1.00 2.45 H new ATOM 0 HG3 ARG A 4 9.128 5.858 6.762 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.669 6.029 5.003 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.343 7.730 4.739 1.00 74.43 H new ATOM 0 HE ARG A 4 11.990 8.266 6.286 1.00 35.11 H new ATOM 0 HH11 ARG A 4 10.934 4.930 6.756 1.00 3.00 H new ATOM 0 HH12 ARG A 4 12.174 4.587 7.966 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.579 7.817 7.843 1.00 3.13 H new ATOM 0 HH22 ARG A 4 13.665 6.214 8.579 1.00 3.13 H new ATOM 73 N LEU A 5 6.066 8.169 8.287 1.00 74.21 N ATOM 74 CA LEU A 5 5.842 9.319 9.156 1.00 21.02 C ATOM 75 C LEU A 5 6.633 9.184 10.453 1.00 13.34 C ATOM 76 O LEU A 5 6.728 8.098 11.025 1.00 43.32 O ATOM 77 CB LEU A 5 4.350 9.463 9.468 1.00 32.32 C ATOM 78 CG LEU A 5 3.935 10.755 10.173 1.00 24.12 C ATOM 79 CD1 LEU A 5 3.764 11.882 9.166 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.651 10.542 10.961 1.00 23.04 C ATOM 0 H LEU A 5 5.909 7.266 8.734 1.00 74.21 H new ATOM 0 HA LEU A 5 6.187 10.211 8.633 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.795 9.388 8.533 1.00 32.32 H new ATOM 0 HB3 LEU A 5 4.046 8.620 10.088 1.00 32.32 H new ATOM 0 HG LEU A 5 4.724 11.036 10.870 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.469 12.793 9.686 1.00 52.03 H new ATOM 0 HD12 LEU A 5 4.707 12.051 8.645 1.00 52.03 H new ATOM 0 HD13 LEU A 5 2.994 11.611 8.444 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.370 11.471 11.457 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.854 10.237 10.283 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.808 9.765 11.709 1.00 23.04 H new ATOM 92 N CYS A 6 7.198 10.295 10.913 1.00 70.23 N ATOM 93 CA CYS A 6 7.980 10.302 12.144 1.00 11.24 C ATOM 94 C CYS A 6 7.340 11.210 13.190 1.00 71.41 C ATOM 95 O CYS A 6 7.103 12.392 12.939 1.00 1.24 O ATOM 96 CB CYS A 6 9.411 10.762 11.861 1.00 44.43 C ATOM 97 SG CYS A 6 10.283 9.754 10.618 1.00 5.11 S ATOM 0 H CYS A 6 7.129 11.202 10.452 1.00 70.23 H new ATOM 0 HA CYS A 6 8.003 9.285 12.536 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.388 11.798 11.522 1.00 44.43 H new ATOM 0 HB3 CYS A 6 9.978 10.743 12.792 1.00 44.43 H new ATOM 102 N TYR A 7 7.064 10.650 14.362 1.00 72.31 N ATOM 103 CA TYR A 7 6.449 11.409 15.445 1.00 41.52 C ATOM 104 C TYR A 7 7.203 11.196 16.754 1.00 24.10 C ATOM 105 O TYR A 7 7.592 10.076 17.087 1.00 1.14 O ATOM 106 CB TYR A 7 4.984 11.001 15.615 1.00 34.42 C ATOM 107 CG TYR A 7 4.078 12.146 16.007 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.033 13.311 15.252 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.270 12.063 17.134 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.208 14.360 15.608 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.440 13.106 17.496 1.00 71.34 C ATOM 112 CZ TYR A 7 2.412 14.253 16.729 1.00 34.11 C ATOM 113 OH TYR A 7 1.589 15.296 17.087 1.00 64.40 O ATOM 0 H TYR A 7 7.256 9.674 14.587 1.00 72.31 H new ATOM 0 HA TYR A 7 6.496 12.467 15.186 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.625 10.568 14.681 1.00 34.42 H new ATOM 0 HB3 TYR A 7 4.919 10.221 16.373 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.653 13.398 14.372 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.291 11.168 17.737 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.186 15.260 15.011 1.00 42.41 H new ATOM 0 HE2 TYR A 7 1.817 13.024 18.374 1.00 71.34 H new ATOM 0 HH TYR A 7 1.095 15.059 17.899 1.00 64.40 H new ATOM 123 N LYS A 8 7.406 12.280 17.496 1.00 12.34 N ATOM 124 CA LYS A 8 8.110 12.215 18.771 1.00 43.21 C ATOM 125 C LYS A 8 9.458 11.520 18.612 1.00 54.23 C ATOM 126 O LYS A 8 9.852 10.710 19.453 1.00 12.21 O ATOM 127 CB LYS A 8 7.263 11.477 19.808 1.00 55.33 C ATOM 128 CG LYS A 8 5.899 12.105 20.037 1.00 31.14 C ATOM 129 CD LYS A 8 5.903 13.024 21.247 1.00 0.33 C ATOM 130 CE LYS A 8 5.681 12.248 22.537 1.00 62.13 C ATOM 131 NZ LYS A 8 6.965 11.820 23.157 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.092 13.215 17.235 1.00 12.34 H new ATOM 0 HA LYS A 8 8.284 13.235 19.114 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.129 10.444 19.487 1.00 55.33 H new ATOM 0 HB3 LYS A 8 7.804 11.449 20.754 1.00 55.33 H new ATOM 0 HG2 LYS A 8 5.604 12.669 19.152 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.155 11.320 20.178 1.00 31.14 H new ATOM 0 HD2 LYS A 8 6.854 13.554 21.299 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.123 13.778 21.136 1.00 0.33 H new ATOM 0 HE2 LYS A 8 5.126 12.867 23.242 1.00 62.13 H new ATOM 0 HE3 LYS A 8 5.067 11.371 22.332 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 6.857 11.787 24.191 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 7.223 10.876 22.805 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 7.713 12.498 22.909 1.00 4.24 H new ATOM 145 N GLN A 9 10.161 11.841 17.530 1.00 41.24 N ATOM 146 CA GLN A 9 11.466 11.245 17.263 1.00 21.41 C ATOM 147 C GLN A 9 11.345 9.739 17.060 1.00 23.11 C ATOM 148 O GLN A 9 12.225 8.977 17.462 1.00 75.51 O ATOM 149 CB GLN A 9 12.430 11.541 18.414 1.00 12.21 C ATOM 150 CG GLN A 9 12.421 12.996 18.857 1.00 43.25 C ATOM 151 CD GLN A 9 13.490 13.298 19.887 1.00 4.43 C ATOM 152 OE1 GLN A 9 14.444 12.537 20.051 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.339 14.416 20.588 1.00 52.14 N ATOM 0 H GLN A 9 9.850 12.509 16.825 1.00 41.24 H new ATOM 0 HA GLN A 9 11.859 11.686 16.347 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.172 10.909 19.264 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.441 11.269 18.110 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.567 13.637 17.988 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.443 13.240 19.272 1.00 43.25 H new ATOM 0 HE21 GLN A 9 12.533 15.018 20.420 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.029 14.672 21.294 1.00 52.14 H new ATOM 162 N ARG A 10 10.253 9.317 16.432 1.00 40.52 N ATOM 163 CA ARG A 10 10.017 7.902 16.176 1.00 3.44 C ATOM 164 C ARG A 10 9.386 7.695 14.802 1.00 75.40 C ATOM 165 O ARG A 10 8.292 8.190 14.529 1.00 73.13 O ATOM 166 CB ARG A 10 9.113 7.309 17.259 1.00 15.33 C ATOM 167 CG ARG A 10 9.058 5.790 17.242 1.00 74.13 C ATOM 168 CD ARG A 10 8.185 5.252 18.365 1.00 12.41 C ATOM 169 NE ARG A 10 8.022 3.803 18.284 1.00 12.21 N ATOM 170 CZ ARG A 10 7.301 3.096 19.148 1.00 44.43 C ATOM 171 NH1 ARG A 10 6.679 3.701 20.150 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 7.200 1.780 19.009 1.00 23.33 N ATOM 0 H ARG A 10 9.517 9.936 16.091 1.00 40.52 H new ATOM 0 HA ARG A 10 10.979 7.390 16.195 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.465 7.640 18.236 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.104 7.702 17.134 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.669 5.450 16.282 1.00 74.13 H new ATOM 0 HG3 ARG A 10 10.066 5.387 17.338 1.00 74.13 H new ATOM 0 HD2 ARG A 10 8.628 5.514 19.326 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.206 5.730 18.324 1.00 12.41 H new ATOM 0 HE ARG A 10 8.487 3.307 17.523 1.00 12.21 H new ATOM 0 HH11 ARG A 10 6.753 4.712 20.260 1.00 55.44 H new ATOM 0 HH12 ARG A 10 6.126 3.155 20.811 1.00 55.44 H new ATOM 0 HH21 ARG A 10 7.676 1.311 18.239 1.00 23.33 H new ATOM 0 HH22 ARG A 10 6.646 1.238 19.673 1.00 23.33 H new ATOM 186 N CYS A 11 10.083 6.961 13.941 1.00 0.22 N ATOM 187 CA CYS A 11 9.592 6.689 12.596 1.00 35.35 C ATOM 188 C CYS A 11 9.035 5.272 12.496 1.00 32.42 C ATOM 189 O CYS A 11 9.672 4.311 12.927 1.00 54.35 O ATOM 190 CB CYS A 11 10.713 6.882 11.573 1.00 14.30 C ATOM 191 SG CYS A 11 11.510 8.519 11.642 1.00 34.14 S ATOM 0 H CYS A 11 10.990 6.544 14.151 1.00 0.22 H new ATOM 0 HA CYS A 11 8.788 7.392 12.381 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.470 6.114 11.731 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.308 6.729 10.573 1.00 14.30 H new ATOM 196 N VAL A 12 7.842 5.150 11.923 1.00 41.23 N ATOM 197 CA VAL A 12 7.199 3.851 11.763 1.00 45.12 C ATOM 198 C VAL A 12 6.516 3.738 10.405 1.00 54.44 C ATOM 199 O VAL A 12 6.036 4.729 9.854 1.00 43.40 O ATOM 200 CB VAL A 12 6.159 3.601 12.871 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.845 3.417 14.217 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.155 4.742 12.927 1.00 34.31 C ATOM 0 H VAL A 12 7.301 5.935 11.562 1.00 41.23 H new ATOM 0 HA VAL A 12 7.984 3.098 11.834 1.00 45.12 H new ATOM 0 HB VAL A 12 5.619 2.683 12.637 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.094 3.242 14.987 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.520 2.563 14.167 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.413 4.315 14.462 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.428 4.548 13.716 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.677 5.676 13.136 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.640 4.821 11.970 1.00 34.31 H new ATOM 212 N THR A 13 6.475 2.522 9.870 1.00 61.42 N ATOM 213 CA THR A 13 5.851 2.278 8.575 1.00 14.20 C ATOM 214 C THR A 13 4.377 1.924 8.733 1.00 44.22 C ATOM 215 O THR A 13 4.035 0.871 9.273 1.00 64.42 O ATOM 216 CB THR A 13 6.561 1.143 7.814 1.00 42.14 C ATOM 217 OG1 THR A 13 7.967 1.176 8.085 1.00 63.43 O ATOM 218 CG2 THR A 13 6.327 1.267 6.316 1.00 14.03 C ATOM 0 H THR A 13 6.866 1.691 10.313 1.00 61.42 H new ATOM 0 HA THR A 13 5.941 3.201 8.002 1.00 14.20 H new ATOM 0 HB THR A 13 6.147 0.194 8.154 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.411 0.450 7.599 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.838 0.455 5.799 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.258 1.213 6.109 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.717 2.222 5.965 1.00 14.03 H new