USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.327 4.626 4.093 1.00 21.44 N ATOM 26 CA ARG A 3 3.803 5.969 4.404 1.00 45.14 C ATOM 27 C ARG A 3 4.622 5.972 5.692 1.00 20.23 C ATOM 28 O ARG A 3 4.248 5.334 6.676 1.00 23.22 O ATOM 29 CB ARG A 3 2.624 6.935 4.534 1.00 32.32 C ATOM 30 CG ARG A 3 1.534 6.442 5.472 1.00 11.41 C ATOM 31 CD ARG A 3 0.731 7.597 6.049 1.00 21.52 C ATOM 32 NE ARG A 3 -0.683 7.511 5.696 1.00 5.50 N ATOM 33 CZ ARG A 3 -1.166 7.848 4.505 1.00 63.21 C ATOM 34 NH1 ARG A 3 -0.350 8.291 3.558 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -2.465 7.741 4.259 1.00 41.23 N ATOM 0 HA ARG A 3 4.444 6.298 3.586 1.00 45.14 H new ATOM 0 HB2 ARG A 3 2.991 7.897 4.891 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.193 7.104 3.547 1.00 32.32 H new ATOM 0 HG2 ARG A 3 0.868 5.767 4.935 1.00 11.41 H new ATOM 0 HG3 ARG A 3 1.983 5.868 6.283 1.00 11.41 H new ATOM 0 HD2 ARG A 3 0.834 7.604 7.134 1.00 21.52 H new ATOM 0 HD3 ARG A 3 1.139 8.540 5.684 1.00 21.52 H new ATOM 0 HE ARG A 3 -1.336 7.173 6.403 1.00 5.50 H new ATOM 0 HH11 ARG A 3 0.650 8.373 3.744 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -0.722 8.549 2.644 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -3.095 7.400 4.985 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -2.834 8.000 3.344 1.00 41.23 H new ATOM 49 N ARG A 4 5.738 6.693 5.677 1.00 21.00 N ATOM 50 CA ARG A 4 6.609 6.777 6.842 1.00 71.20 C ATOM 51 C ARG A 4 6.311 8.033 7.655 1.00 23.23 C ATOM 52 O ARG A 4 6.689 9.140 7.267 1.00 12.35 O ATOM 53 CB ARG A 4 8.076 6.772 6.411 1.00 52.12 C ATOM 54 CG ARG A 4 9.050 6.575 7.561 1.00 2.45 C ATOM 55 CD ARG A 4 10.487 6.506 7.070 1.00 74.43 C ATOM 56 NE ARG A 4 10.751 5.282 6.319 1.00 35.11 N ATOM 57 CZ ARG A 4 11.779 5.134 5.492 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.637 6.129 5.311 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 11.953 3.988 4.844 1.00 3.13 N ATOM 0 H ARG A 4 6.060 7.228 4.870 1.00 21.00 H new ATOM 0 HA ARG A 4 6.419 5.906 7.469 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.228 5.979 5.678 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.302 7.714 5.912 1.00 52.12 H new ATOM 0 HG2 ARG A 4 8.946 7.395 8.271 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.803 5.658 8.095 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.696 7.370 6.440 1.00 74.43 H new ATOM 0 HD3 ARG A 4 11.164 6.561 7.922 1.00 74.43 H new ATOM 0 HE ARG A 4 10.110 4.497 6.436 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.508 7.010 5.808 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.426 6.013 4.675 1.00 3.00 H new ATOM 0 HH21 ARG A 4 11.296 3.220 4.981 1.00 3.13 H new ATOM 0 HH22 ARG A 4 12.743 3.876 4.209 1.00 3.13 H new ATOM 73 N LEU A 5 5.630 7.855 8.781 1.00 74.21 N ATOM 74 CA LEU A 5 5.281 8.975 9.649 1.00 21.02 C ATOM 75 C LEU A 5 6.239 9.068 10.833 1.00 13.34 C ATOM 76 O LEU A 5 6.301 8.164 11.667 1.00 43.32 O ATOM 77 CB LEU A 5 3.844 8.825 10.152 1.00 32.32 C ATOM 78 CG LEU A 5 3.075 10.127 10.383 1.00 24.12 C ATOM 79 CD1 LEU A 5 3.740 10.955 11.471 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.975 10.924 9.090 1.00 23.04 C ATOM 0 H LEU A 5 5.308 6.946 9.115 1.00 74.21 H new ATOM 0 HA LEU A 5 5.364 9.893 9.067 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.290 8.222 9.433 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.864 8.267 11.088 1.00 32.32 H new ATOM 0 HG LEU A 5 2.066 9.877 10.712 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.179 11.877 11.621 1.00 52.03 H new ATOM 0 HD12 LEU A 5 3.759 10.386 12.401 1.00 52.03 H new ATOM 0 HD13 LEU A 5 4.760 11.196 11.172 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.425 11.847 9.273 1.00 23.04 H new ATOM 0 HD22 LEU A 5 3.976 11.163 8.732 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.452 10.333 8.338 1.00 23.04 H new ATOM 92 N CYS A 6 6.984 10.166 10.899 1.00 70.23 N ATOM 93 CA CYS A 6 7.938 10.379 11.981 1.00 11.24 C ATOM 94 C CYS A 6 7.377 11.347 13.018 1.00 71.41 C ATOM 95 O CYS A 6 6.986 12.468 12.689 1.00 1.24 O ATOM 96 CB CYS A 6 9.259 10.916 11.425 1.00 44.43 C ATOM 97 SG CYS A 6 10.105 9.775 10.287 1.00 5.11 S ATOM 0 H CYS A 6 6.946 10.922 10.216 1.00 70.23 H new ATOM 0 HA CYS A 6 8.119 9.420 12.467 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.067 11.855 10.905 1.00 44.43 H new ATOM 0 HB3 CYS A 6 9.926 11.143 12.257 1.00 44.43 H new ATOM 102 N TYR A 7 7.343 10.909 14.271 1.00 72.31 N ATOM 103 CA TYR A 7 6.828 11.735 15.357 1.00 41.52 C ATOM 104 C TYR A 7 7.605 11.486 16.646 1.00 24.10 C ATOM 105 O TYR A 7 7.902 10.343 16.995 1.00 1.14 O ATOM 106 CB TYR A 7 5.342 11.453 15.581 1.00 34.42 C ATOM 107 CG TYR A 7 4.520 12.698 15.825 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.516 13.743 14.910 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.748 12.830 16.973 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.766 14.883 15.129 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.995 13.966 17.200 1.00 71.34 C ATOM 112 CZ TYR A 7 3.007 14.989 16.275 1.00 34.11 C ATOM 113 OH TYR A 7 2.259 16.122 16.499 1.00 64.40 O ATOM 0 H TYR A 7 7.666 9.986 14.561 1.00 72.31 H new ATOM 0 HA TYR A 7 6.953 12.780 15.075 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.945 10.930 14.711 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.232 10.782 16.433 1.00 34.42 H new ATOM 0 HD1 TYR A 7 5.110 13.663 14.011 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.736 12.031 17.700 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.774 15.686 14.407 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.400 14.052 18.097 1.00 71.34 H new ATOM 0 HH TYR A 7 1.782 16.036 17.351 1.00 64.40 H new ATOM 123 N LYS A 8 7.931 12.564 17.350 1.00 12.34 N ATOM 124 CA LYS A 8 8.671 12.465 18.603 1.00 43.21 C ATOM 125 C LYS A 8 9.950 11.656 18.417 1.00 54.23 C ATOM 126 O LYS A 8 10.305 10.836 19.264 1.00 12.21 O ATOM 127 CB LYS A 8 7.801 11.822 19.685 1.00 55.33 C ATOM 128 CG LYS A 8 6.549 12.618 20.012 1.00 31.14 C ATOM 129 CD LYS A 8 5.482 11.744 20.649 1.00 0.33 C ATOM 130 CE LYS A 8 5.949 11.175 21.980 1.00 62.13 C ATOM 131 NZ LYS A 8 4.862 10.434 22.678 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.694 13.517 17.074 1.00 12.34 H new ATOM 0 HA LYS A 8 8.942 13.473 18.916 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.511 10.823 19.360 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.393 11.703 20.592 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.802 13.435 20.688 1.00 31.14 H new ATOM 0 HG3 LYS A 8 6.155 13.069 19.101 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.574 12.328 20.800 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.227 10.928 19.973 1.00 0.33 H new ATOM 0 HE2 LYS A 8 6.794 10.508 21.813 1.00 62.13 H new ATOM 0 HE3 LYS A 8 6.303 11.985 22.617 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 5.220 10.062 23.581 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 4.065 11.077 22.860 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 4.541 9.645 22.081 1.00 4.24 H new ATOM 145 N GLN A 9 10.638 11.892 17.305 1.00 41.24 N ATOM 146 CA GLN A 9 11.878 11.185 17.009 1.00 21.41 C ATOM 147 C GLN A 9 11.627 9.689 16.848 1.00 23.11 C ATOM 148 O GLN A 9 12.453 8.865 17.240 1.00 75.51 O ATOM 149 CB GLN A 9 12.904 11.425 18.118 1.00 12.21 C ATOM 150 CG GLN A 9 13.027 12.883 18.528 1.00 43.25 C ATOM 151 CD GLN A 9 14.303 13.169 19.295 1.00 4.43 C ATOM 152 OE1 GLN A 9 15.406 13.017 18.769 1.00 71.33 O ATOM 153 NE2 GLN A 9 14.160 13.583 20.549 1.00 52.14 N ATOM 0 H GLN A 9 10.358 12.568 16.594 1.00 41.24 H new ATOM 0 HA GLN A 9 12.272 11.572 16.069 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.628 10.833 18.991 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.878 11.067 17.784 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.995 13.511 17.637 1.00 43.25 H new ATOM 0 HG3 GLN A 9 12.169 13.157 19.142 1.00 43.25 H new ATOM 0 HE21 GLN A 9 13.227 13.696 20.946 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.983 13.788 21.115 1.00 52.14 H new ATOM 162 N ARG A 10 10.481 9.345 16.269 1.00 40.52 N ATOM 163 CA ARG A 10 10.120 7.949 16.058 1.00 3.44 C ATOM 164 C ARG A 10 9.424 7.765 14.712 1.00 75.40 C ATOM 165 O ARG A 10 8.362 8.337 14.468 1.00 73.13 O ATOM 166 CB ARG A 10 9.210 7.459 17.186 1.00 15.33 C ATOM 167 CG ARG A 10 9.076 5.946 17.246 1.00 74.13 C ATOM 168 CD ARG A 10 7.956 5.523 18.184 1.00 12.41 C ATOM 169 NE ARG A 10 8.208 5.939 19.561 1.00 12.21 N ATOM 170 CZ ARG A 10 7.295 5.887 20.524 1.00 44.43 C ATOM 171 NH1 ARG A 10 6.075 5.437 20.261 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 7.600 6.284 21.752 1.00 23.33 N ATOM 0 H ARG A 10 9.787 10.015 15.938 1.00 40.52 H new ATOM 0 HA ARG A 10 11.036 7.359 16.058 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.600 7.819 18.138 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.220 7.898 17.060 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.882 5.557 16.247 1.00 74.13 H new ATOM 0 HG3 ARG A 10 10.017 5.509 17.581 1.00 74.13 H new ATOM 0 HD2 ARG A 10 7.015 5.953 17.842 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.843 4.440 18.148 1.00 12.41 H new ATOM 0 HE ARG A 10 9.137 6.289 19.796 1.00 12.21 H new ATOM 0 HH11 ARG A 10 5.837 5.130 19.318 1.00 55.44 H new ATOM 0 HH12 ARG A 10 5.375 5.398 21.002 1.00 55.44 H new ATOM 0 HH21 ARG A 10 8.537 6.630 21.958 1.00 23.33 H new ATOM 0 HH22 ARG A 10 6.897 6.243 22.490 1.00 23.33 H new ATOM 186 N CYS A 11 10.030 6.963 13.844 1.00 0.22 N ATOM 187 CA CYS A 11 9.470 6.704 12.523 1.00 35.35 C ATOM 188 C CYS A 11 8.934 5.278 12.430 1.00 32.42 C ATOM 189 O CYS A 11 9.562 4.334 12.909 1.00 54.35 O ATOM 190 CB CYS A 11 10.529 6.932 11.443 1.00 14.30 C ATOM 191 SG CYS A 11 11.289 8.588 11.486 1.00 34.14 S ATOM 0 H CYS A 11 10.909 6.481 14.031 1.00 0.22 H new ATOM 0 HA CYS A 11 8.643 7.397 12.364 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.312 6.182 11.552 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.074 6.778 10.465 1.00 14.30 H new ATOM 196 N VAL A 12 7.768 5.129 11.809 1.00 41.23 N ATOM 197 CA VAL A 12 7.146 3.820 11.651 1.00 45.12 C ATOM 198 C VAL A 12 6.488 3.685 10.283 1.00 54.44 C ATOM 199 O VAL A 12 6.011 4.666 9.711 1.00 43.40 O ATOM 200 CB VAL A 12 6.092 3.564 12.745 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.752 3.454 14.110 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.040 4.665 12.738 1.00 34.31 C ATOM 0 H VAL A 12 7.235 5.900 11.407 1.00 41.23 H new ATOM 0 HA VAL A 12 7.940 3.079 11.742 1.00 45.12 H new ATOM 0 HB VAL A 12 5.596 2.617 12.533 1.00 53.35 H new ATOM 0 HG11 VAL A 12 5.991 3.273 14.869 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.463 2.628 14.105 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.277 4.382 14.336 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.303 4.469 13.517 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.518 5.626 12.925 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.545 4.689 11.767 1.00 34.31 H new ATOM 212 N THR A 13 6.464 2.462 9.762 1.00 61.42 N ATOM 213 CA THR A 13 5.865 2.198 8.461 1.00 14.20 C ATOM 214 C THR A 13 4.376 1.901 8.590 1.00 44.22 C ATOM 215 O THR A 13 3.978 0.952 9.266 1.00 64.42 O ATOM 216 CB THR A 13 6.553 1.013 7.756 1.00 42.14 C ATOM 217 OG1 THR A 13 7.917 0.918 8.178 1.00 63.43 O ATOM 218 CG2 THR A 13 6.495 1.175 6.244 1.00 14.03 C ATOM 0 H THR A 13 6.853 1.639 10.222 1.00 61.42 H new ATOM 0 HA THR A 13 6.002 3.098 7.862 1.00 14.20 H new ATOM 0 HB THR A 13 6.024 0.100 8.028 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.347 0.162 7.727 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.987 0.327 5.768 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.454 1.218 5.922 1.00 14.03 H new ATOM 0 HG23 THR A 13 7.002 2.096 5.957 1.00 14.03 H new