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= -0.0742 K(o=-0.074,f=-1.3!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.138 4.573 4.133 1.00 21.44 N ATOM 26 CA ARG A 3 3.591 5.949 4.301 1.00 45.14 C ATOM 27 C ARG A 3 4.604 6.054 5.437 1.00 20.23 C ATOM 28 O ARG A 3 4.470 5.388 6.463 1.00 23.22 O ATOM 29 CB ARG A 3 2.401 6.869 4.576 1.00 32.32 C ATOM 30 CG ARG A 3 1.296 6.766 3.537 1.00 11.41 C ATOM 31 CD ARG A 3 0.388 7.985 3.565 1.00 21.52 C ATOM 32 NE ARG A 3 -0.255 8.220 2.276 1.00 5.50 N ATOM 33 CZ ARG A 3 0.366 8.754 1.230 1.00 63.21 C ATOM 34 NH1 ARG A 3 1.641 9.106 1.323 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -0.287 8.935 0.090 1.00 41.23 N ATOM 0 HA ARG A 3 4.077 6.261 3.376 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.989 6.632 5.557 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.752 7.900 4.619 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.736 6.662 2.545 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.706 5.868 3.720 1.00 11.41 H new ATOM 0 HD2 ARG A 3 -0.375 7.850 4.331 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.969 8.863 3.845 1.00 21.52 H new ATOM 0 HE ARG A 3 -1.236 7.960 2.173 1.00 5.50 H new ATOM 0 HH11 ARG A 3 2.146 8.967 2.198 1.00 11.31 H new ATOM 0 HH12 ARG A 3 2.117 9.516 0.519 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -1.268 8.664 0.015 1.00 41.23 H new ATOM 0 HH22 ARG A 3 0.191 9.345 -0.712 1.00 41.23 H new ATOM 49 N ARG A 4 5.616 6.894 5.245 1.00 21.00 N ATOM 50 CA ARG A 4 6.652 7.084 6.253 1.00 71.20 C ATOM 51 C ARG A 4 6.390 8.345 7.071 1.00 23.23 C ATOM 52 O ARG A 4 6.520 9.463 6.568 1.00 12.35 O ATOM 53 CB ARG A 4 8.028 7.170 5.591 1.00 52.12 C ATOM 54 CG ARG A 4 9.159 6.656 6.467 1.00 2.45 C ATOM 55 CD ARG A 4 10.516 6.904 5.827 1.00 74.43 C ATOM 56 NE ARG A 4 11.609 6.739 6.782 1.00 35.11 N ATOM 57 CZ ARG A 4 12.882 6.608 6.426 1.00 65.44 C ATOM 58 NH1 ARG A 4 13.221 6.624 5.144 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.820 6.463 7.352 1.00 3.13 N ATOM 0 H ARG A 4 5.740 7.453 4.401 1.00 21.00 H new ATOM 0 HA ARG A 4 6.632 6.225 6.924 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.011 6.600 4.662 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.229 8.208 5.324 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.119 7.146 7.440 1.00 2.45 H new ATOM 0 HG3 ARG A 4 9.028 5.588 6.643 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.655 6.215 4.994 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.544 7.913 5.415 1.00 74.43 H new ATOM 0 HE ARG A 4 11.382 6.724 7.776 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.503 6.737 4.428 1.00 3.00 H new ATOM 0 HH12 ARG A 4 14.199 6.523 4.874 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.564 6.452 8.339 1.00 3.13 H new ATOM 0 HH22 ARG A 4 14.797 6.363 7.077 1.00 3.13 H new ATOM 73 N LEU A 5 6.018 8.160 8.332 1.00 74.21 N ATOM 74 CA LEU A 5 5.737 9.282 9.220 1.00 21.02 C ATOM 75 C LEU A 5 6.527 9.162 10.518 1.00 13.34 C ATOM 76 O LEU A 5 6.534 8.110 11.158 1.00 43.32 O ATOM 77 CB LEU A 5 4.239 9.353 9.527 1.00 32.32 C ATOM 78 CG LEU A 5 3.760 10.614 10.246 1.00 24.12 C ATOM 79 CD1 LEU A 5 2.324 10.933 9.864 1.00 52.03 C ATOM 80 CD2 LEU A 5 3.888 10.448 11.754 1.00 23.04 C ATOM 0 H LEU A 5 5.904 7.243 8.763 1.00 74.21 H new ATOM 0 HA LEU A 5 6.043 10.198 8.714 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.692 9.264 8.589 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.972 8.489 10.135 1.00 32.32 H new ATOM 0 HG LEU A 5 4.390 11.448 9.937 1.00 24.12 H new ATOM 0 HD11 LEU A 5 2.000 11.834 10.386 1.00 52.03 H new ATOM 0 HD12 LEU A 5 2.261 11.094 8.788 1.00 52.03 H new ATOM 0 HD13 LEU A 5 1.679 10.100 10.144 1.00 52.03 H new ATOM 0 HD21 LEU A 5 3.543 11.355 12.250 1.00 23.04 H new ATOM 0 HD22 LEU A 5 3.282 9.603 12.080 1.00 23.04 H new ATOM 0 HD23 LEU A 5 4.931 10.267 12.013 1.00 23.04 H new ATOM 92 N CYS A 6 7.193 10.247 10.902 1.00 70.23 N ATOM 93 CA CYS A 6 7.987 10.264 12.125 1.00 11.24 C ATOM 94 C CYS A 6 7.364 11.192 13.165 1.00 71.41 C ATOM 95 O CYS A 6 7.135 12.372 12.901 1.00 1.24 O ATOM 96 CB CYS A 6 9.418 10.708 11.822 1.00 44.43 C ATOM 97 SG CYS A 6 10.251 9.713 10.544 1.00 5.11 S ATOM 0 H CYS A 6 7.198 11.125 10.384 1.00 70.23 H new ATOM 0 HA CYS A 6 8.006 9.253 12.531 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.404 11.750 11.504 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.003 10.663 12.741 1.00 44.43 H new ATOM 102 N TYR A 7 7.093 10.649 14.346 1.00 72.31 N ATOM 103 CA TYR A 7 6.494 11.427 15.424 1.00 41.52 C ATOM 104 C TYR A 7 7.260 11.228 16.729 1.00 24.10 C ATOM 105 O TYR A 7 7.662 10.114 17.064 1.00 1.14 O ATOM 106 CB TYR A 7 5.029 11.029 15.615 1.00 34.42 C ATOM 107 CG TYR A 7 4.144 12.175 16.053 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.106 13.363 15.335 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.345 12.067 17.185 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.299 14.413 15.732 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.534 13.111 17.588 1.00 71.34 C ATOM 112 CZ TYR A 7 2.516 14.281 16.859 1.00 34.11 C ATOM 113 OH TYR A 7 1.709 15.323 17.256 1.00 64.40 O ATOM 0 H TYR A 7 7.278 9.674 14.581 1.00 72.31 H new ATOM 0 HA TYR A 7 6.545 12.481 15.150 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.646 10.622 14.679 1.00 34.42 H new ATOM 0 HB3 TYR A 7 4.971 10.232 16.356 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.717 13.469 14.451 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.358 11.152 17.759 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.282 15.331 15.163 1.00 42.41 H new ATOM 0 HE2 TYR A 7 1.918 13.011 18.469 1.00 71.34 H new ATOM 0 HH TYR A 7 1.222 15.069 18.067 1.00 64.40 H new ATOM 123 N LYS A 8 7.459 12.318 17.463 1.00 12.34 N ATOM 124 CA LYS A 8 8.176 12.266 18.732 1.00 43.21 C ATOM 125 C LYS A 8 9.523 11.571 18.569 1.00 54.23 C ATOM 126 O LYS A 8 9.925 10.774 19.415 1.00 12.21 O ATOM 127 CB LYS A 8 7.337 11.537 19.784 1.00 55.33 C ATOM 128 CG LYS A 8 5.914 12.056 19.894 1.00 31.14 C ATOM 129 CD LYS A 8 5.292 11.698 21.234 1.00 0.33 C ATOM 130 CE LYS A 8 4.997 10.209 21.331 1.00 62.13 C ATOM 131 NZ LYS A 8 3.682 9.863 20.724 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.134 13.248 17.201 1.00 12.34 H new ATOM 0 HA LYS A 8 8.354 13.289 19.063 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.310 10.475 19.542 1.00 55.33 H new ATOM 0 HB3 LYS A 8 7.825 11.631 20.754 1.00 55.33 H new ATOM 0 HG2 LYS A 8 5.910 13.139 19.767 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.310 11.639 19.088 1.00 31.14 H new ATOM 0 HD2 LYS A 8 5.967 11.990 22.039 1.00 0.33 H new ATOM 0 HD3 LYS A 8 4.370 12.262 21.371 1.00 0.33 H new ATOM 0 HE2 LYS A 8 5.787 9.649 20.830 1.00 62.13 H new ATOM 0 HE3 LYS A 8 5.005 9.905 22.378 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 3.518 8.840 20.810 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 2.925 10.378 21.218 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 3.683 10.130 19.719 1.00 4.24 H new ATOM 145 N GLN A 9 10.215 11.880 17.476 1.00 41.24 N ATOM 146 CA GLN A 9 11.517 11.283 17.204 1.00 21.41 C ATOM 147 C GLN A 9 11.398 9.774 17.020 1.00 23.11 C ATOM 148 O GLN A 9 12.282 9.018 17.424 1.00 75.51 O ATOM 149 CB GLN A 9 12.491 11.596 18.341 1.00 12.21 C ATOM 150 CG GLN A 9 12.460 13.048 18.789 1.00 43.25 C ATOM 151 CD GLN A 9 13.714 13.455 19.536 1.00 4.43 C ATOM 152 OE1 GLN A 9 14.806 12.961 19.257 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.564 14.362 20.495 1.00 52.14 N ATOM 0 H GLN A 9 9.896 12.539 16.766 1.00 41.24 H new ATOM 0 HA GLN A 9 11.899 11.713 16.278 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.259 10.957 19.193 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.502 11.345 18.021 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.336 13.691 17.917 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.592 13.208 19.429 1.00 43.25 H new ATOM 0 HE21 GLN A 9 12.640 14.746 20.694 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.373 14.674 21.032 1.00 52.14 H new ATOM 162 N ARG A 10 10.299 9.343 16.408 1.00 40.52 N ATOM 163 CA ARG A 10 10.064 7.923 16.172 1.00 3.44 C ATOM 164 C ARG A 10 9.420 7.699 14.808 1.00 75.40 C ATOM 165 O ARG A 10 8.322 8.187 14.539 1.00 73.13 O ATOM 166 CB ARG A 10 9.171 7.344 17.271 1.00 15.33 C ATOM 167 CG ARG A 10 8.858 5.868 17.085 1.00 74.13 C ATOM 168 CD ARG A 10 10.116 5.016 17.170 1.00 12.41 C ATOM 169 NE ARG A 10 9.869 3.635 16.766 1.00 12.21 N ATOM 170 CZ ARG A 10 10.829 2.796 16.391 1.00 44.43 C ATOM 171 NH1 ARG A 10 12.093 3.198 16.370 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 10.526 1.555 16.037 1.00 23.33 N ATOM 0 H ARG A 10 9.558 9.956 16.067 1.00 40.52 H new ATOM 0 HA ARG A 10 11.027 7.412 16.188 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.658 7.485 18.236 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.236 7.904 17.301 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.148 5.547 17.847 1.00 74.13 H new ATOM 0 HG3 ARG A 10 8.379 5.716 16.118 1.00 74.13 H new ATOM 0 HD2 ARG A 10 10.889 5.447 16.534 1.00 12.41 H new ATOM 0 HD3 ARG A 10 10.497 5.033 18.191 1.00 12.41 H new ATOM 0 HE ARG A 10 8.907 3.296 16.772 1.00 12.21 H new ATOM 0 HH11 ARG A 10 12.329 4.152 16.642 1.00 55.44 H new ATOM 0 HH12 ARG A 10 12.829 2.553 16.082 1.00 55.44 H new ATOM 0 HH21 ARG A 10 9.555 1.243 16.052 1.00 23.33 H new ATOM 0 HH22 ARG A 10 11.264 0.912 15.749 1.00 23.33 H new ATOM 186 N CYS A 11 10.111 6.957 13.948 1.00 0.22 N ATOM 187 CA CYS A 11 9.608 6.668 12.610 1.00 35.35 C ATOM 188 C CYS A 11 9.040 5.253 12.537 1.00 32.42 C ATOM 189 O CYS A 11 9.651 4.302 13.024 1.00 54.35 O ATOM 190 CB CYS A 11 10.723 6.836 11.577 1.00 14.30 C ATOM 191 SG CYS A 11 11.533 8.467 11.616 1.00 34.14 S ATOM 0 H CYS A 11 11.021 6.545 14.154 1.00 0.22 H new ATOM 0 HA CYS A 11 8.807 7.374 12.389 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.475 6.065 11.741 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.310 6.671 10.582 1.00 14.30 H new ATOM 196 N VAL A 12 7.867 5.123 11.925 1.00 41.23 N ATOM 197 CA VAL A 12 7.217 3.826 11.786 1.00 45.12 C ATOM 198 C VAL A 12 6.466 3.726 10.463 1.00 54.44 C ATOM 199 O VAL A 12 5.849 4.692 10.011 1.00 43.40 O ATOM 200 CB VAL A 12 6.233 3.564 12.942 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.987 3.344 14.245 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.248 4.716 13.074 1.00 34.31 C ATOM 0 H VAL A 12 7.348 5.901 11.518 1.00 41.23 H new ATOM 0 HA VAL A 12 8.005 3.074 11.811 1.00 45.12 H new ATOM 0 HB VAL A 12 5.669 2.658 12.719 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.276 3.160 15.050 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.648 2.484 14.142 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.578 4.230 14.478 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.560 4.514 13.895 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.792 5.639 13.275 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.685 4.821 12.147 1.00 34.31 H new ATOM 212 N THR A 13 6.523 2.551 9.843 1.00 61.42 N ATOM 213 CA THR A 13 5.850 2.324 8.571 1.00 14.20 C ATOM 214 C THR A 13 4.398 1.912 8.783 1.00 44.22 C ATOM 215 O THR A 13 4.119 0.886 9.405 1.00 64.42 O ATOM 216 CB THR A 13 6.564 1.240 7.742 1.00 42.14 C ATOM 217 OG1 THR A 13 7.981 1.334 7.930 1.00 63.43 O ATOM 218 CG2 THR A 13 6.234 1.382 6.265 1.00 14.03 C ATOM 0 H THR A 13 7.029 1.742 10.202 1.00 61.42 H new ATOM 0 HA THR A 13 5.881 3.267 8.025 1.00 14.20 H new ATOM 0 HB THR A 13 6.216 0.265 8.083 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.428 0.640 7.401 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.750 0.605 5.701 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.158 1.281 6.121 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.557 2.362 5.913 1.00 14.03 H new