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+ 165:sc= -0.0114 (180deg=-0.149) 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 3.187 4.521 4.172 1.00 21.44 N ATOM 26 CA ARG A 3 3.614 5.908 4.323 1.00 45.14 C ATOM 27 C ARG A 3 4.639 6.043 5.444 1.00 20.23 C ATOM 28 O ARG A 3 4.525 5.393 6.485 1.00 23.22 O ATOM 29 CB ARG A 3 2.409 6.806 4.607 1.00 32.32 C ATOM 30 CG ARG A 3 1.322 6.722 3.548 1.00 11.41 C ATOM 31 CD ARG A 3 1.780 7.332 2.232 1.00 21.52 C ATOM 32 NE ARG A 3 1.114 6.722 1.085 1.00 5.50 N ATOM 33 CZ ARG A 3 -0.167 6.915 0.789 1.00 63.21 C ATOM 34 NH1 ARG A 3 -0.915 7.700 1.552 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -0.701 6.325 -0.272 1.00 41.23 N ATOM 0 HA ARG A 3 4.081 6.222 3.389 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.984 6.534 5.573 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.748 7.839 4.687 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.045 5.680 3.391 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.429 7.239 3.899 1.00 11.41 H new ATOM 0 HD2 ARG A 3 1.580 8.403 2.240 1.00 21.52 H new ATOM 0 HD3 ARG A 3 2.859 7.210 2.132 1.00 21.52 H new ATOM 0 HE ARG A 3 1.662 6.114 0.477 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -0.507 8.157 2.368 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -1.898 7.847 1.323 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -0.128 5.722 -0.862 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -1.684 6.474 -0.498 1.00 41.23 H new ATOM 49 N ARG A 4 5.640 6.889 5.226 1.00 21.00 N ATOM 50 CA ARG A 4 6.685 7.108 6.218 1.00 71.20 C ATOM 51 C ARG A 4 6.393 8.351 7.053 1.00 23.23 C ATOM 52 O ARG A 4 6.499 9.478 6.565 1.00 12.35 O ATOM 53 CB ARG A 4 8.045 7.249 5.534 1.00 52.12 C ATOM 54 CG ARG A 4 9.178 7.582 6.490 1.00 2.45 C ATOM 55 CD ARG A 4 10.495 6.978 6.028 1.00 74.43 C ATOM 56 NE ARG A 4 11.638 7.804 6.405 1.00 35.11 N ATOM 57 CZ ARG A 4 11.982 8.917 5.766 1.00 65.44 C ATOM 58 NH1 ARG A 4 11.274 9.336 4.727 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.037 9.616 6.169 1.00 3.13 N ATOM 0 H ARG A 4 5.749 7.434 4.371 1.00 21.00 H new ATOM 0 HA ARG A 4 6.707 6.243 6.881 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.280 6.319 5.017 1.00 52.12 H new ATOM 0 HB3 ARG A 4 7.981 8.029 4.775 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.281 8.664 6.570 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.936 7.210 7.486 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.609 5.983 6.459 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.478 6.856 4.945 1.00 74.43 H new ATOM 0 HE ARG A 4 12.203 7.511 7.202 1.00 35.11 H new ATOM 0 HH11 ARG A 4 10.462 8.804 4.415 1.00 3.00 H new ATOM 0 HH12 ARG A 4 11.541 10.191 4.239 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.584 9.298 6.969 1.00 3.13 H new ATOM 0 HH22 ARG A 4 13.301 10.470 5.678 1.00 3.13 H new ATOM 73 N LEU A 5 6.023 8.140 8.311 1.00 74.21 N ATOM 74 CA LEU A 5 5.714 9.244 9.213 1.00 21.02 C ATOM 75 C LEU A 5 6.513 9.130 10.507 1.00 13.34 C ATOM 76 O LEU A 5 6.545 8.073 11.138 1.00 43.32 O ATOM 77 CB LEU A 5 4.217 9.269 9.526 1.00 32.32 C ATOM 78 CG LEU A 5 3.733 10.423 10.404 1.00 24.12 C ATOM 79 CD1 LEU A 5 4.099 11.761 9.776 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.231 10.331 10.628 1.00 23.04 C ATOM 0 H LEU A 5 5.930 7.215 8.730 1.00 74.21 H new ATOM 0 HA LEU A 5 5.991 10.174 8.717 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.670 9.302 8.584 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.953 8.331 10.015 1.00 32.32 H new ATOM 0 HG LEU A 5 4.229 10.350 11.372 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.747 12.571 10.415 1.00 52.03 H new ATOM 0 HD12 LEU A 5 5.182 11.828 9.668 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.631 11.843 8.795 1.00 52.03 H new ATOM 0 HD21 LEU A 5 1.905 11.161 11.255 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.716 10.378 9.668 1.00 23.04 H new ATOM 0 HD23 LEU A 5 1.994 9.388 11.121 1.00 23.04 H new ATOM 92 N CYS A 6 7.156 10.225 10.898 1.00 70.23 N ATOM 93 CA CYS A 6 7.955 10.249 12.117 1.00 11.24 C ATOM 94 C CYS A 6 7.327 11.169 13.160 1.00 71.41 C ATOM 95 O CYS A 6 7.075 12.345 12.895 1.00 1.24 O ATOM 96 CB CYS A 6 9.382 10.709 11.809 1.00 44.43 C ATOM 97 SG CYS A 6 10.233 9.699 10.554 1.00 5.11 S ATOM 0 H CYS A 6 7.139 11.108 10.388 1.00 70.23 H new ATOM 0 HA CYS A 6 7.986 9.237 12.521 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.353 11.744 11.469 1.00 44.43 H new ATOM 0 HB3 CYS A 6 9.965 10.692 12.730 1.00 44.43 H new ATOM 102 N TYR A 7 7.077 10.626 14.346 1.00 72.31 N ATOM 103 CA TYR A 7 6.477 11.396 15.429 1.00 41.52 C ATOM 104 C TYR A 7 7.254 11.208 16.728 1.00 24.10 C ATOM 105 O TYR A 7 7.665 10.097 17.065 1.00 1.14 O ATOM 106 CB TYR A 7 5.019 10.982 15.629 1.00 34.42 C ATOM 107 CG TYR A 7 4.112 12.126 16.024 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.052 13.286 15.262 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.317 12.047 17.161 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.227 14.334 15.620 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.487 13.091 17.525 1.00 71.34 C ATOM 112 CZ TYR A 7 2.446 14.231 16.752 1.00 34.11 C ATOM 113 OH TYR A 7 1.621 15.273 17.111 1.00 64.40 O ATOM 0 H TYR A 7 7.281 9.655 14.582 1.00 72.31 H new ATOM 0 HA TYR A 7 6.514 12.450 15.155 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.647 10.537 14.706 1.00 34.42 H new ATOM 0 HB3 TYR A 7 4.972 10.210 16.397 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.661 13.370 14.374 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.348 11.156 17.770 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.194 15.229 15.017 1.00 42.41 H new ATOM 0 HE2 TYR A 7 1.874 13.013 18.411 1.00 71.34 H new ATOM 0 HH TYR A 7 1.138 15.040 17.931 1.00 64.40 H new ATOM 123 N LYS A 8 7.453 12.302 17.455 1.00 12.34 N ATOM 124 CA LYS A 8 8.178 12.261 18.718 1.00 43.21 C ATOM 125 C LYS A 8 9.528 11.569 18.549 1.00 54.23 C ATOM 126 O LYS A 8 9.938 10.774 19.393 1.00 12.21 O ATOM 127 CB LYS A 8 7.352 11.533 19.782 1.00 55.33 C ATOM 128 CG LYS A 8 5.945 12.082 19.939 1.00 31.14 C ATOM 129 CD LYS A 8 5.117 11.231 20.887 1.00 0.33 C ATOM 130 CE LYS A 8 5.357 11.617 22.338 1.00 62.13 C ATOM 131 NZ LYS A 8 4.729 12.925 22.674 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.121 13.229 17.190 1.00 12.34 H new ATOM 0 HA LYS A 8 8.352 13.288 19.040 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.294 10.475 19.524 1.00 55.33 H new ATOM 0 HB3 LYS A 8 7.868 11.600 20.740 1.00 55.33 H new ATOM 0 HG2 LYS A 8 5.992 13.105 20.314 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.458 12.122 18.965 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.059 11.345 20.650 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.365 10.179 20.744 1.00 0.33 H new ATOM 0 HE2 LYS A 8 4.955 10.843 22.991 1.00 62.13 H new ATOM 0 HE3 LYS A 8 6.429 11.669 22.528 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 4.690 13.036 23.707 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 5.293 13.696 22.264 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 3.765 12.957 22.286 1.00 4.24 H new ATOM 145 N GLN A 9 10.213 11.881 17.453 1.00 41.24 N ATOM 146 CA GLN A 9 11.516 11.290 17.174 1.00 21.41 C ATOM 147 C GLN A 9 11.402 9.781 16.991 1.00 23.11 C ATOM 148 O GLN A 9 12.290 9.028 17.391 1.00 75.51 O ATOM 149 CB GLN A 9 12.496 11.606 18.305 1.00 12.21 C ATOM 150 CG GLN A 9 12.465 13.060 18.748 1.00 43.25 C ATOM 151 CD GLN A 9 12.671 14.025 17.597 1.00 4.43 C ATOM 152 OE1 GLN A 9 11.728 14.371 16.885 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.909 14.467 17.409 1.00 52.14 N ATOM 0 H GLN A 9 9.887 12.539 16.745 1.00 41.24 H new ATOM 0 HA GLN A 9 11.891 11.722 16.246 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.269 10.969 19.160 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.506 11.355 17.980 1.00 12.21 H new ATOM 0 HG2 GLN A 9 11.508 13.270 19.226 1.00 43.25 H new ATOM 0 HG3 GLN A 9 13.239 13.224 19.498 1.00 43.25 H new ATOM 0 HE21 GLN A 9 14.661 14.154 18.023 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.108 15.119 16.651 1.00 52.14 H new ATOM 162 N ARG A 10 10.303 9.344 16.384 1.00 40.52 N ATOM 163 CA ARG A 10 10.072 7.924 16.150 1.00 3.44 C ATOM 164 C ARG A 10 9.423 7.696 14.788 1.00 75.40 C ATOM 165 O ARG A 10 8.321 8.179 14.525 1.00 73.13 O ATOM 166 CB ARG A 10 9.186 7.341 17.253 1.00 15.33 C ATOM 167 CG ARG A 10 9.128 5.822 17.247 1.00 74.13 C ATOM 168 CD ARG A 10 8.009 5.305 18.138 1.00 12.41 C ATOM 169 NE ARG A 10 7.763 3.879 17.936 1.00 12.21 N ATOM 170 CZ ARG A 10 8.500 2.921 18.484 1.00 44.43 C ATOM 171 NH1 ARG A 10 9.526 3.233 19.265 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 8.213 1.646 18.252 1.00 23.33 N ATOM 0 H ARG A 10 9.559 9.954 16.045 1.00 40.52 H new ATOM 0 HA ARG A 10 11.037 7.418 16.163 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.556 7.678 18.221 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.176 7.735 17.143 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.977 5.466 16.228 1.00 74.13 H new ATOM 0 HG3 ARG A 10 10.082 5.419 17.587 1.00 74.13 H new ATOM 0 HD2 ARG A 10 8.265 5.484 19.182 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.095 5.863 17.933 1.00 12.41 H new ATOM 0 HE ARG A 10 6.981 3.605 17.341 1.00 12.21 H new ATOM 0 HH11 ARG A 10 9.750 4.211 19.446 1.00 55.44 H new ATOM 0 HH12 ARG A 10 10.091 2.494 19.685 1.00 55.44 H new ATOM 0 HH21 ARG A 10 7.425 1.402 17.652 1.00 23.33 H new ATOM 0 HH22 ARG A 10 8.780 0.911 18.674 1.00 23.33 H new ATOM 186 N CYS A 11 10.113 6.959 13.925 1.00 0.22 N ATOM 187 CA CYS A 11 9.606 6.666 12.590 1.00 35.35 C ATOM 188 C CYS A 11 9.022 5.258 12.526 1.00 32.42 C ATOM 189 O CYS A 11 9.625 4.301 13.012 1.00 54.35 O ATOM 190 CB CYS A 11 10.721 6.816 11.554 1.00 14.30 C ATOM 191 SG CYS A 11 11.484 8.469 11.515 1.00 34.14 S ATOM 0 H CYS A 11 11.027 6.553 14.127 1.00 0.22 H new ATOM 0 HA CYS A 11 8.813 7.379 12.365 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.494 6.076 11.759 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.317 6.591 10.567 1.00 14.30 H new ATOM 196 N VAL A 12 7.843 5.139 11.921 1.00 41.23 N ATOM 197 CA VAL A 12 7.179 3.847 11.792 1.00 45.12 C ATOM 198 C VAL A 12 6.460 3.732 10.453 1.00 54.44 C ATOM 199 O VAL A 12 5.872 4.698 9.965 1.00 43.40 O ATOM 200 CB VAL A 12 6.164 3.623 12.929 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.883 3.330 14.236 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.249 4.829 13.072 1.00 34.31 C ATOM 0 H VAL A 12 7.329 5.920 11.513 1.00 41.23 H new ATOM 0 HA VAL A 12 7.954 3.083 11.852 1.00 45.12 H new ATOM 0 HB VAL A 12 5.549 2.758 12.679 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.150 3.175 15.028 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.491 2.433 14.123 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.524 4.173 14.495 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.539 4.653 13.880 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.845 5.713 13.299 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.707 4.987 12.140 1.00 34.31 H new ATOM 212 N THR A 13 6.509 2.542 9.861 1.00 61.42 N ATOM 213 CA THR A 13 5.863 2.300 8.577 1.00 14.20 C ATOM 214 C THR A 13 4.400 1.916 8.763 1.00 44.22 C ATOM 215 O THR A 13 4.089 0.827 9.247 1.00 64.42 O ATOM 216 CB THR A 13 6.578 1.186 7.790 1.00 42.14 C ATOM 217 OG1 THR A 13 7.972 1.171 8.119 1.00 63.43 O ATOM 218 CG2 THR A 13 6.408 1.388 6.292 1.00 14.03 C ATOM 0 H THR A 13 6.990 1.731 10.251 1.00 61.42 H new ATOM 0 HA THR A 13 5.923 3.230 8.012 1.00 14.20 H new ATOM 0 HB THR A 13 6.130 0.231 8.066 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.419 0.459 7.616 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.921 0.589 5.757 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.348 1.370 6.040 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.833 2.349 6.004 1.00 14.03 H new