USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=5 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+ -119:sc=-0.00356 (180deg=-0.76) USER MOD Single : A 9 GLN : amide:sc= -0.0851 K(o=-0.085,f=-2.4!) 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 0.296 2.884 1.996 1.00 2.54 N ATOM 16 CA CYS A 2 0.421 3.492 3.314 1.00 60.33 C ATOM 17 C CYS A 2 -0.890 4.148 3.737 1.00 61.41 C ATOM 18 O CYS A 2 -1.732 4.473 2.900 1.00 40.31 O ATOM 19 CB CYS A 2 1.546 4.531 3.315 1.00 42.23 C ATOM 20 SG CYS A 2 3.188 3.848 2.924 1.00 13.45 S ATOM 0 HA CYS A 2 0.661 2.704 4.028 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.307 5.311 2.592 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.586 5.007 4.295 1.00 42.23 H new ATOM 0 HG CYS A 2 4.071 4.802 2.947 1.00 13.45 H new ATOM 25 N ARG A 3 -1.057 4.335 5.043 1.00 13.44 N ATOM 26 CA ARG A 3 -2.266 4.949 5.577 1.00 35.14 C ATOM 27 C ARG A 3 -1.930 5.920 6.706 1.00 63.54 C ATOM 28 O ARG A 3 -1.055 5.651 7.529 1.00 42.24 O ATOM 29 CB ARG A 3 -3.229 3.874 6.085 1.00 61.12 C ATOM 30 CG ARG A 3 -4.154 3.327 5.009 1.00 54.52 C ATOM 31 CD ARG A 3 -5.464 2.832 5.602 1.00 33.12 C ATOM 32 NE ARG A 3 -6.425 3.916 5.787 1.00 63.33 N ATOM 33 CZ ARG A 3 -7.093 4.487 4.792 1.00 14.35 C ATOM 34 NH1 ARG A 3 -6.907 4.077 3.545 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -7.950 5.468 5.041 1.00 23.34 N ATOM 0 H ARG A 3 -0.371 4.070 5.749 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.746 5.506 4.772 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -2.652 3.052 6.508 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.831 4.290 6.893 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -4.357 4.104 4.272 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -3.660 2.510 4.483 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -5.894 2.074 4.948 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.269 2.352 6.561 1.00 33.12 H new ATOM 0 HE ARG A 3 -6.592 4.254 6.735 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -6.250 3.322 3.349 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -7.421 4.517 2.782 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -8.097 5.786 5.999 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -8.462 5.905 4.274 1.00 23.34 H new ATOM 49 N ARG A 4 -2.631 7.048 6.738 1.00 64.20 N ATOM 50 CA ARG A 4 -2.405 8.059 7.765 1.00 14.45 C ATOM 51 C ARG A 4 -3.599 8.149 8.712 1.00 10.42 C ATOM 52 O ARG A 4 -4.740 8.316 8.277 1.00 74.52 O ATOM 53 CB ARG A 4 -2.150 9.423 7.120 1.00 44.44 C ATOM 54 CG ARG A 4 -2.104 10.570 8.117 1.00 63.42 C ATOM 55 CD ARG A 4 -1.190 11.686 7.640 1.00 25.53 C ATOM 56 NE ARG A 4 -1.933 12.904 7.323 1.00 52.05 N ATOM 57 CZ ARG A 4 -2.570 13.097 6.175 1.00 43.33 C ATOM 58 NH1 ARG A 4 -2.558 12.158 5.238 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 -3.225 14.231 5.960 1.00 70.54 N ATOM 0 H ARG A 4 -3.360 7.285 6.065 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.527 7.766 8.341 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.206 9.387 6.576 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.932 9.621 6.387 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -3.110 10.962 8.269 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -1.756 10.201 9.082 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -0.450 11.903 8.410 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -0.643 11.355 6.757 1.00 25.53 H new ATOM 0 HE ARG A 4 -1.964 13.646 8.022 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -2.058 11.284 5.399 1.00 44.22 H new ATOM 0 HH12 ARG A 4 -3.049 12.310 4.357 1.00 44.22 H new ATOM 0 HH21 ARG A 4 -3.239 14.956 6.678 1.00 70.54 H new ATOM 0 HH22 ARG A 4 -3.714 14.378 5.077 1.00 70.54 H new ATOM 73 N LEU A 5 -3.329 8.034 10.007 1.00 52.22 N ATOM 74 CA LEU A 5 -4.380 8.102 11.016 1.00 0.13 C ATOM 75 C LEU A 5 -4.103 9.219 12.017 1.00 14.10 C ATOM 76 O LEU A 5 -3.055 9.244 12.663 1.00 75.35 O ATOM 77 CB LEU A 5 -4.498 6.764 11.748 1.00 33.21 C ATOM 78 CG LEU A 5 -4.597 5.521 10.862 1.00 3.53 C ATOM 79 CD1 LEU A 5 -3.992 4.316 11.565 1.00 60.14 C ATOM 80 CD2 LEU A 5 -6.046 5.250 10.486 1.00 15.03 C ATOM 0 H LEU A 5 -2.391 7.893 10.383 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.321 8.318 10.511 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -3.632 6.652 12.401 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.379 6.800 12.389 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.033 5.703 9.947 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -4.071 3.441 10.920 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.942 4.512 11.784 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -4.528 4.131 12.496 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -6.098 4.362 9.856 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -6.632 5.088 11.390 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.447 6.105 9.942 1.00 15.03 H new ATOM 92 N CYS A 6 -5.050 10.142 12.142 1.00 0.12 N ATOM 93 CA CYS A 6 -4.910 11.262 13.066 1.00 40.12 C ATOM 94 C CYS A 6 -6.006 11.231 14.127 1.00 2.11 C ATOM 95 O CYS A 6 -7.192 11.154 13.807 1.00 22.33 O ATOM 96 CB CYS A 6 -4.960 12.589 12.303 1.00 44.20 C ATOM 97 SG CYS A 6 -3.442 12.965 11.368 1.00 25.04 S ATOM 0 H CYS A 6 -5.923 10.137 11.615 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.944 11.173 13.563 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.803 12.568 11.613 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.148 13.396 13.011 1.00 44.20 H new ATOM 102 N TYR A 7 -5.600 11.296 15.390 1.00 34.44 N ATOM 103 CA TYR A 7 -6.546 11.273 16.499 1.00 74.23 C ATOM 104 C TYR A 7 -5.879 11.727 17.794 1.00 10.40 C ATOM 105 O TYR A 7 -4.742 11.355 18.084 1.00 14.21 O ATOM 106 CB TYR A 7 -7.124 9.868 16.676 1.00 71.33 C ATOM 107 CG TYR A 7 -8.533 9.857 17.225 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.819 9.262 18.448 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.578 10.443 16.522 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.103 9.250 18.954 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.866 10.437 17.021 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.124 9.838 18.237 1.00 34.25 C ATOM 113 OH TYR A 7 -12.406 9.829 18.737 1.00 63.33 O ATOM 0 H TYR A 7 -4.622 11.365 15.671 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.355 11.965 16.266 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.114 9.356 15.714 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.478 9.300 17.345 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -8.022 8.801 19.013 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.380 10.911 15.569 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.307 8.783 19.906 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.667 10.899 16.462 1.00 35.22 H new ATOM 0 HH TYR A 7 -13.005 10.286 18.110 1.00 63.33 H new ATOM 123 N LYS A 8 -6.596 12.534 18.570 1.00 0.00 N ATOM 124 CA LYS A 8 -6.077 13.039 19.835 1.00 65.42 C ATOM 125 C LYS A 8 -4.705 13.680 19.645 1.00 44.30 C ATOM 126 O LYS A 8 -3.807 13.503 20.467 1.00 25.31 O ATOM 127 CB LYS A 8 -5.983 11.906 20.860 1.00 4.21 C ATOM 128 CG LYS A 8 -7.331 11.333 21.258 1.00 21.33 C ATOM 129 CD LYS A 8 -7.255 10.595 22.583 1.00 11.55 C ATOM 130 CE LYS A 8 -6.687 9.194 22.409 1.00 70.03 C ATOM 131 NZ LYS A 8 -5.198 9.193 22.440 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.538 12.852 18.344 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.766 13.799 20.203 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.365 11.107 20.450 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.477 12.275 21.752 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -8.062 12.138 21.331 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.682 10.653 20.482 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -6.632 11.157 23.279 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -8.250 10.533 23.024 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -7.067 8.547 23.199 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -7.031 8.777 21.462 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -4.832 8.834 21.535 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -4.853 10.162 22.593 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -4.867 8.582 23.214 1.00 42.32 H new ATOM 145 N GLN A 9 -4.553 14.426 18.555 1.00 1.34 N ATOM 146 CA GLN A 9 -3.290 15.092 18.257 1.00 74.15 C ATOM 147 C GLN A 9 -2.176 14.076 18.034 1.00 71.13 C ATOM 148 O GLN A 9 -1.023 14.316 18.393 1.00 45.23 O ATOM 149 CB GLN A 9 -2.911 16.042 19.395 1.00 4.24 C ATOM 150 CG GLN A 9 -4.062 16.916 19.866 1.00 52.22 C ATOM 151 CD GLN A 9 -4.758 17.630 18.726 1.00 65.21 C ATOM 152 OE1 GLN A 9 -5.600 17.051 18.038 1.00 34.42 O ATOM 153 NE2 GLN A 9 -4.412 18.895 18.517 1.00 34.10 N ATOM 0 H GLN A 9 -5.287 14.584 17.865 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.419 15.667 17.340 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.541 15.457 20.237 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.091 16.681 19.066 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.786 16.300 20.399 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -3.686 17.653 20.576 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -3.710 19.336 19.111 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -4.849 19.425 17.763 1.00 34.10 H new ATOM 162 N ARG A 10 -2.528 12.941 17.440 1.00 51.23 N ATOM 163 CA ARG A 10 -1.558 11.886 17.171 1.00 62.31 C ATOM 164 C ARG A 10 -1.639 11.430 15.717 1.00 14.43 C ATOM 165 O ARG A 10 -2.542 10.682 15.340 1.00 54.53 O ATOM 166 CB ARG A 10 -1.792 10.697 18.103 1.00 3.32 C ATOM 167 CG ARG A 10 -0.690 9.653 18.049 1.00 61.12 C ATOM 168 CD ARG A 10 -0.694 8.772 19.290 1.00 50.21 C ATOM 169 NE ARG A 10 -1.058 7.392 18.981 1.00 45.13 N ATOM 170 CZ ARG A 10 -2.310 6.979 18.824 1.00 71.44 C ATOM 171 NH1 ARG A 10 -3.315 7.838 18.949 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 -2.561 5.707 18.544 1.00 0.44 N ATOM 0 H ARG A 10 -3.478 12.728 17.136 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.562 12.290 17.352 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -1.885 11.061 19.126 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.740 10.225 17.845 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.818 9.033 17.161 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.277 10.148 17.956 1.00 61.12 H new ATOM 0 HD2 ARG A 10 0.293 8.792 19.752 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -1.395 9.177 20.020 1.00 50.21 H new ATOM 0 HE ARG A 10 -0.309 6.707 18.880 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -3.126 8.817 19.166 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -4.276 7.519 18.828 1.00 32.22 H new ATOM 0 HH21 ARG A 10 -1.791 5.044 18.449 1.00 0.44 H new ATOM 0 HH22 ARG A 10 -3.524 5.392 18.424 1.00 0.44 H new ATOM 186 N CYS A 11 -0.690 11.886 14.906 1.00 61.34 N ATOM 187 CA CYS A 11 -0.655 11.526 13.494 1.00 43.11 C ATOM 188 C CYS A 11 0.552 10.645 13.187 1.00 14.45 C ATOM 189 O CYS A 11 1.683 10.975 13.546 1.00 72.23 O ATOM 190 CB CYS A 11 -0.614 12.786 12.626 1.00 52.42 C ATOM 191 SG CYS A 11 -2.132 13.790 12.701 1.00 1.12 S ATOM 0 H CYS A 11 0.064 12.505 15.203 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.561 10.964 13.265 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.231 13.401 12.936 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.434 12.496 11.591 1.00 52.42 H new ATOM 196 N VAL A 12 0.305 9.522 12.520 1.00 32.12 N ATOM 197 CA VAL A 12 1.371 8.593 12.163 1.00 73.24 C ATOM 198 C VAL A 12 1.098 7.934 10.817 1.00 73.53 C ATOM 199 O VAL A 12 -0.056 7.754 10.424 1.00 54.13 O ATOM 200 CB VAL A 12 1.543 7.499 13.234 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.194 8.072 14.484 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.202 6.861 13.564 1.00 70.23 C ATOM 0 H VAL A 12 -0.625 9.233 12.216 1.00 32.12 H new ATOM 0 HA VAL A 12 2.290 9.175 12.098 1.00 73.24 H new ATOM 0 HB VAL A 12 2.199 6.725 12.836 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.307 7.284 15.229 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.174 8.476 14.231 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.568 8.867 14.889 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.342 6.091 14.322 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.480 7.623 13.942 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.219 6.412 12.664 1.00 70.23 H new ATOM 212 N THR A 13 2.166 7.574 10.113 1.00 51.23 N ATOM 213 CA THR A 13 2.043 6.934 8.809 1.00 73.02 C ATOM 214 C THR A 13 2.503 5.481 8.864 1.00 34.53 C ATOM 215 O THR A 13 3.695 5.202 8.993 1.00 33.25 O ATOM 216 CB THR A 13 2.860 7.680 7.738 1.00 5.24 C ATOM 217 OG1 THR A 13 3.309 8.939 8.251 1.00 65.53 O ATOM 218 CG2 THR A 13 2.031 7.904 6.483 1.00 35.32 C ATOM 0 H THR A 13 3.127 7.715 10.424 1.00 51.23 H new ATOM 0 HA THR A 13 0.988 6.968 8.538 1.00 73.02 H new ATOM 0 HB THR A 13 3.723 7.066 7.479 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.829 9.406 7.564 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.630 8.433 5.741 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.717 6.942 6.078 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.151 8.498 6.729 1.00 35.32 H new ATOM 226 N TYR A 14 1.550 4.561 8.764 1.00 14.33 N ATOM 227 CA TYR A 14 1.858 3.136 8.803 1.00 14.33 C ATOM 228 C TYR A 14 1.667 2.499 7.430 1.00 72.55 C ATOM 229 O TYR A 14 0.613 2.635 6.808 1.00 14.40 O ATOM 230 CB TYR A 14 0.971 2.431 9.831 1.00 14.24 C ATOM 231 CG TYR A 14 1.572 2.381 11.218 1.00 53.01 C ATOM 232 CD1 TYR A 14 2.842 1.857 11.427 1.00 30.54 C ATOM 233 CD2 TYR A 14 0.872 2.859 12.318 1.00 13.14 C ATOM 234 CE1 TYR A 14 3.395 1.809 12.692 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.418 2.817 13.586 1.00 30.23 C ATOM 236 CZ TYR A 14 2.680 2.292 13.768 1.00 53.44 C ATOM 237 OH TYR A 14 3.228 2.246 15.029 1.00 2.04 O ATOM 0 H TYR A 14 0.559 4.776 8.655 1.00 14.33 H new ATOM 0 HA TYR A 14 2.903 3.023 9.093 1.00 14.33 H new ATOM 0 HB2 TYR A 14 0.009 2.942 9.879 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.775 1.414 9.492 1.00 14.24 H new ATOM 0 HD1 TYR A 14 3.406 1.481 10.586 1.00 30.54 H new ATOM 0 HD2 TYR A 14 -0.117 3.271 12.180 1.00 13.14 H new ATOM 0 HE1 TYR A 14 4.382 1.395 12.838 1.00 55.01 H new ATOM 0 HE2 TYR A 14 0.860 3.193 14.430 1.00 30.23 H new ATOM 0 HH TYR A 14 2.596 2.627 15.674 1.00 2.04 H new