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 K(o=0,f=-0.62) USER MOD Single : A 13 THR OG1 : rot 160:sc= 0.0313 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 0.275 2.776 1.949 1.00 2.54 N ATOM 16 CA CYS A 2 0.403 3.383 3.269 1.00 60.33 C ATOM 17 C CYS A 2 -0.899 4.064 3.684 1.00 61.41 C ATOM 18 O CYS A 2 -1.753 4.353 2.847 1.00 40.31 O ATOM 19 CB CYS A 2 1.547 4.397 3.279 1.00 42.23 C ATOM 20 SG CYS A 2 3.178 3.682 2.894 1.00 13.45 S ATOM 0 HA CYS A 2 0.623 2.591 3.985 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.327 5.184 2.557 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.592 4.869 4.261 1.00 42.23 H new ATOM 0 HG CYS A 2 4.080 4.618 2.925 1.00 13.45 H new ATOM 25 N ARG A 3 -1.041 4.317 4.980 1.00 13.44 N ATOM 26 CA ARG A 3 -2.237 4.963 5.506 1.00 35.14 C ATOM 27 C ARG A 3 -1.889 5.885 6.672 1.00 63.54 C ATOM 28 O ARG A 3 -1.029 5.566 7.493 1.00 42.24 O ATOM 29 CB ARG A 3 -3.253 3.912 5.959 1.00 61.12 C ATOM 30 CG ARG A 3 -4.013 3.266 4.812 1.00 54.52 C ATOM 31 CD ARG A 3 -5.414 2.853 5.235 1.00 33.12 C ATOM 32 NE ARG A 3 -6.292 4.005 5.423 1.00 63.33 N ATOM 33 CZ ARG A 3 -6.873 4.655 4.421 1.00 14.35 C ATOM 34 NH1 ARG A 3 -6.673 4.270 3.170 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -7.661 5.695 4.673 1.00 23.34 N ATOM 0 H ARG A 3 -0.342 4.084 5.686 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.676 5.563 4.709 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -2.734 3.136 6.522 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.966 4.378 6.640 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -4.075 3.963 3.976 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -3.466 2.392 4.458 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -5.840 2.192 4.480 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.359 2.284 6.163 1.00 33.12 H new ATOM 0 HE ARG A 3 -6.468 4.327 6.374 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -6.071 3.471 2.972 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -7.121 4.772 2.404 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -7.819 5.994 5.635 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -8.108 6.195 3.904 1.00 23.34 H new ATOM 49 N ARG A 4 -2.564 7.028 6.736 1.00 64.20 N ATOM 50 CA ARG A 4 -2.325 7.997 7.799 1.00 14.45 C ATOM 51 C ARG A 4 -3.560 8.148 8.684 1.00 10.42 C ATOM 52 O ARG A 4 -4.671 8.340 8.190 1.00 74.52 O ATOM 53 CB ARG A 4 -1.942 9.353 7.206 1.00 44.44 C ATOM 54 CG ARG A 4 -1.477 10.364 8.243 1.00 63.42 C ATOM 55 CD ARG A 4 -0.734 11.522 7.598 1.00 25.53 C ATOM 56 NE ARG A 4 0.696 11.247 7.462 1.00 52.05 N ATOM 57 CZ ARG A 4 1.513 11.969 6.706 1.00 43.33 C ATOM 58 NH1 ARG A 4 1.047 13.005 6.021 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 2.801 11.657 6.633 1.00 70.54 N ATOM 0 H ARG A 4 -3.280 7.306 6.065 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.501 7.631 8.412 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.149 9.208 6.472 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.800 9.762 6.672 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -2.338 10.744 8.794 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.828 9.872 8.967 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -1.160 11.723 6.615 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -0.875 12.422 8.197 1.00 25.53 H new ATOM 0 HE ARG A 4 1.086 10.457 7.976 1.00 52.05 H new ATOM 0 HH11 ARG A 4 0.058 13.249 6.075 1.00 44.22 H new ATOM 0 HH12 ARG A 4 1.678 13.558 5.441 1.00 44.22 H new ATOM 0 HH21 ARG A 4 3.164 10.861 7.158 1.00 70.54 H new ATOM 0 HH22 ARG A 4 3.428 12.213 6.051 1.00 70.54 H new ATOM 73 N LEU A 5 -3.356 8.061 9.994 1.00 52.22 N ATOM 74 CA LEU A 5 -4.451 8.188 10.948 1.00 0.13 C ATOM 75 C LEU A 5 -4.153 9.272 11.979 1.00 14.10 C ATOM 76 O LEU A 5 -3.097 9.269 12.613 1.00 75.35 O ATOM 77 CB LEU A 5 -4.697 6.853 11.653 1.00 33.21 C ATOM 78 CG LEU A 5 -4.836 5.629 10.744 1.00 3.53 C ATOM 79 CD1 LEU A 5 -4.329 4.382 11.451 1.00 60.14 C ATOM 80 CD2 LEU A 5 -6.282 5.450 10.310 1.00 15.03 C ATOM 0 H LEU A 5 -2.442 7.903 10.419 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.348 8.472 10.397 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -3.875 6.674 12.346 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.604 6.942 12.250 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.229 5.788 9.853 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -4.435 3.521 10.791 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -3.279 4.513 11.711 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -4.910 4.217 12.359 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -6.363 4.575 9.664 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -6.911 5.311 11.189 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.610 6.335 9.765 1.00 15.03 H new ATOM 92 N CYS A 6 -5.092 10.199 12.143 1.00 0.12 N ATOM 93 CA CYS A 6 -4.931 11.289 13.098 1.00 40.12 C ATOM 94 C CYS A 6 -6.018 11.238 14.168 1.00 2.11 C ATOM 95 O CYS A 6 -7.210 11.231 13.858 1.00 22.33 O ATOM 96 CB CYS A 6 -4.974 12.637 12.375 1.00 44.20 C ATOM 97 SG CYS A 6 -3.454 13.034 11.452 1.00 25.04 S ATOM 0 H CYS A 6 -5.972 10.217 11.627 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.962 11.175 13.584 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.817 12.640 11.684 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.158 13.424 13.106 1.00 44.20 H new ATOM 102 N TYR A 7 -5.598 11.206 15.427 1.00 34.44 N ATOM 103 CA TYR A 7 -6.534 11.154 16.545 1.00 74.23 C ATOM 104 C TYR A 7 -5.868 11.615 17.836 1.00 10.40 C ATOM 105 O TYR A 7 -4.716 11.276 18.111 1.00 14.21 O ATOM 106 CB TYR A 7 -7.077 9.735 16.716 1.00 71.33 C ATOM 107 CG TYR A 7 -8.472 9.686 17.297 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.713 9.094 18.530 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.551 10.234 16.613 1.00 14.51 C ATOM 110 CE1 TYR A 7 -9.987 9.047 19.065 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.827 10.194 17.140 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.039 9.598 18.366 1.00 34.25 C ATOM 113 OH TYR A 7 -12.310 9.556 18.896 1.00 63.33 O ATOM 0 H TYR A 7 -4.615 11.215 15.700 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.361 11.829 16.325 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.079 9.236 15.747 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.403 9.173 17.363 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -7.890 8.663 19.081 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.389 10.699 15.652 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.157 8.581 20.025 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.654 10.627 16.596 1.00 35.22 H new ATOM 0 HH TYR A 7 -12.936 9.989 18.279 1.00 63.33 H new ATOM 123 N LYS A 8 -6.600 12.392 18.628 1.00 0.00 N ATOM 124 CA LYS A 8 -6.084 12.901 19.893 1.00 65.42 C ATOM 125 C LYS A 8 -4.735 13.585 19.694 1.00 44.30 C ATOM 126 O LYS A 8 -3.825 13.431 20.507 1.00 25.31 O ATOM 127 CB LYS A 8 -5.945 11.761 20.905 1.00 4.21 C ATOM 128 CG LYS A 8 -7.275 11.198 21.373 1.00 21.33 C ATOM 129 CD LYS A 8 -7.081 10.064 22.366 1.00 11.55 C ATOM 130 CE LYS A 8 -6.581 10.576 23.708 1.00 70.03 C ATOM 131 NZ LYS A 8 -6.500 9.489 24.722 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.554 12.683 18.415 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.791 13.636 20.277 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.358 10.959 20.458 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.387 12.120 21.770 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.865 11.990 21.834 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.841 10.838 20.514 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -8.024 9.536 22.506 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -6.369 9.344 21.962 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -5.597 11.028 23.581 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -7.247 11.360 24.069 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -6.155 9.879 25.622 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -7.443 9.075 24.863 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -5.845 8.753 24.390 1.00 42.32 H new ATOM 145 N GLN A 9 -4.616 14.344 18.608 1.00 1.34 N ATOM 146 CA GLN A 9 -3.377 15.052 18.305 1.00 74.15 C ATOM 147 C GLN A 9 -2.234 14.073 18.065 1.00 71.13 C ATOM 148 O GLN A 9 -1.086 14.345 18.414 1.00 45.23 O ATOM 149 CB GLN A 9 -3.018 16.005 19.445 1.00 4.24 C ATOM 150 CG GLN A 9 -4.187 16.851 19.925 1.00 52.22 C ATOM 151 CD GLN A 9 -3.778 17.877 20.962 1.00 65.21 C ATOM 152 OE1 GLN A 9 -2.781 17.704 21.664 1.00 34.42 O ATOM 153 NE2 GLN A 9 -4.548 18.954 21.066 1.00 34.10 N ATOM 0 H GLN A 9 -5.361 14.484 17.925 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.532 15.629 17.394 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.632 15.425 20.283 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.215 16.664 19.116 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.636 17.361 19.072 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.953 16.200 20.346 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -5.365 19.057 20.464 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -4.322 19.678 21.748 1.00 34.10 H new ATOM 162 N ARG A 10 -2.557 12.930 17.466 1.00 51.23 N ATOM 163 CA ARG A 10 -1.556 11.910 17.180 1.00 62.31 C ATOM 164 C ARG A 10 -1.637 11.460 15.723 1.00 14.43 C ATOM 165 O ARG A 10 -2.556 10.739 15.336 1.00 54.53 O ATOM 166 CB ARG A 10 -1.745 10.706 18.106 1.00 3.32 C ATOM 167 CG ARG A 10 -0.576 9.735 18.089 1.00 61.12 C ATOM 168 CD ARG A 10 0.377 9.989 19.246 1.00 50.21 C ATOM 169 NE ARG A 10 1.469 9.020 19.278 1.00 45.13 N ATOM 170 CZ ARG A 10 2.428 9.024 20.199 1.00 71.44 C ATOM 171 NH1 ARG A 10 2.427 9.940 21.157 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 3.389 8.110 20.161 1.00 0.44 N ATOM 0 H ARG A 10 -3.503 12.688 17.170 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.572 12.345 17.354 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -1.896 11.062 19.125 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.652 10.175 17.817 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.950 8.713 18.142 1.00 61.12 H new ATOM 0 HG3 ARG A 10 -0.038 9.829 17.146 1.00 61.12 H new ATOM 0 HD2 ARG A 10 0.788 10.995 19.163 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -0.174 9.946 20.186 1.00 50.21 H new ATOM 0 HE ARG A 10 1.498 8.301 18.555 1.00 45.13 H new ATOM 0 HH11 ARG A 10 1.689 10.644 21.189 1.00 32.22 H new ATOM 0 HH12 ARG A 10 3.164 9.941 21.862 1.00 32.22 H new ATOM 0 HH21 ARG A 10 3.392 7.404 19.425 1.00 0.44 H new ATOM 0 HH22 ARG A 10 4.124 8.114 20.868 1.00 0.44 H new ATOM 186 N CYS A 11 -0.670 11.893 14.922 1.00 61.34 N ATOM 187 CA CYS A 11 -0.632 11.537 13.508 1.00 43.11 C ATOM 188 C CYS A 11 0.583 10.667 13.199 1.00 14.45 C ATOM 189 O CYS A 11 1.710 11.006 13.559 1.00 72.23 O ATOM 190 CB CYS A 11 -0.601 12.800 12.645 1.00 52.42 C ATOM 191 SG CYS A 11 -2.121 13.800 12.734 1.00 1.12 S ATOM 0 H CYS A 11 0.098 12.491 15.227 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.533 10.968 13.277 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.245 13.416 12.952 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.427 12.514 11.608 1.00 52.42 H new ATOM 196 N VAL A 12 0.343 9.543 12.529 1.00 32.12 N ATOM 197 CA VAL A 12 1.417 8.625 12.170 1.00 73.24 C ATOM 198 C VAL A 12 1.148 7.967 10.822 1.00 73.53 C ATOM 199 O VAL A 12 -0.003 7.788 10.423 1.00 54.13 O ATOM 200 CB VAL A 12 1.597 7.529 13.237 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.259 8.099 14.482 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.259 6.891 13.579 1.00 70.23 C ATOM 0 H VAL A 12 -0.585 9.247 12.225 1.00 32.12 H new ATOM 0 HA VAL A 12 2.331 9.215 12.107 1.00 73.24 H new ATOM 0 HB VAL A 12 2.248 6.755 12.830 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.378 7.310 15.225 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.237 8.502 14.221 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.637 8.894 14.893 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.406 6.119 14.334 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.419 7.652 13.965 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.171 6.444 12.683 1.00 70.23 H new ATOM 212 N THR A 13 2.219 7.605 10.121 1.00 51.23 N ATOM 213 CA THR A 13 2.100 6.967 8.817 1.00 73.02 C ATOM 214 C THR A 13 2.481 5.493 8.889 1.00 34.53 C ATOM 215 O THR A 13 3.655 5.151 9.034 1.00 33.25 O ATOM 216 CB THR A 13 2.986 7.663 7.767 1.00 5.24 C ATOM 217 OG1 THR A 13 3.506 8.886 8.300 1.00 65.53 O ATOM 218 CG2 THR A 13 2.198 7.952 6.498 1.00 35.32 C ATOM 0 H THR A 13 3.179 7.744 10.436 1.00 51.23 H new ATOM 0 HA THR A 13 1.056 7.056 8.517 1.00 73.02 H new ATOM 0 HB THR A 13 3.810 6.994 7.519 1.00 5.24 H new ATOM 0 HG1 THR A 13 4.295 9.158 7.786 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.845 8.444 5.772 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.827 7.017 6.079 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.356 8.603 6.733 1.00 35.32 H new ATOM 226 N TYR A 14 1.482 4.622 8.786 1.00 14.33 N ATOM 227 CA TYR A 14 1.712 3.183 8.841 1.00 14.33 C ATOM 228 C TYR A 14 1.585 2.558 7.457 1.00 72.55 C ATOM 229 O TYR A 14 0.576 2.732 6.774 1.00 14.40 O ATOM 230 CB TYR A 14 0.723 2.524 9.804 1.00 14.24 C ATOM 231 CG TYR A 14 1.229 2.436 11.226 1.00 53.01 C ATOM 232 CD1 TYR A 14 2.356 1.687 11.538 1.00 30.54 C ATOM 233 CD2 TYR A 14 0.580 3.103 12.258 1.00 13.14 C ATOM 234 CE1 TYR A 14 2.822 1.603 12.836 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.039 3.027 13.559 1.00 30.23 C ATOM 236 CZ TYR A 14 2.160 2.273 13.843 1.00 53.44 C ATOM 237 OH TYR A 14 2.621 2.194 15.136 1.00 2.04 O ATOM 0 H TYR A 14 0.505 4.888 8.664 1.00 14.33 H new ATOM 0 HA TYR A 14 2.727 3.016 9.203 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.211 3.086 9.794 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.494 1.520 9.446 1.00 14.24 H new ATOM 0 HD1 TYR A 14 2.877 1.161 10.752 1.00 30.54 H new ATOM 0 HD2 TYR A 14 -0.299 3.691 12.039 1.00 13.14 H new ATOM 0 HE1 TYR A 14 3.700 1.016 13.061 1.00 55.01 H new ATOM 0 HE2 TYR A 14 0.524 3.554 14.349 1.00 30.23 H new ATOM 0 HH TYR A 14 2.042 2.724 15.723 1.00 2.04 H new