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+ -150:sc= -0.0385 (180deg=-0.611) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.020 4.521 4.358 1.00 21.44 N ATOM 26 CA ARG A 3 3.236 5.917 4.718 1.00 45.14 C ATOM 27 C ARG A 3 4.366 6.047 5.735 1.00 20.23 C ATOM 28 O ARG A 3 4.321 5.447 6.809 1.00 23.22 O ATOM 29 CB ARG A 3 1.952 6.524 5.287 1.00 32.32 C ATOM 30 CG ARG A 3 0.802 6.558 4.294 1.00 11.41 C ATOM 31 CD ARG A 3 0.822 7.831 3.462 1.00 21.52 C ATOM 32 NE ARG A 3 0.344 8.985 4.218 1.00 5.50 N ATOM 33 CZ ARG A 3 -0.928 9.172 4.549 1.00 63.21 C ATOM 34 NH1 ARG A 3 -1.846 8.284 4.194 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -1.284 10.249 5.238 1.00 41.23 N ATOM 0 HA ARG A 3 3.517 6.459 3.815 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.647 5.952 6.163 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.159 7.539 5.625 1.00 32.32 H new ATOM 0 HG2 ARG A 3 0.862 5.691 3.636 1.00 11.41 H new ATOM 0 HG3 ARG A 3 -0.145 6.487 4.829 1.00 11.41 H new ATOM 0 HD2 ARG A 3 1.837 8.021 3.114 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.201 7.695 2.576 1.00 21.52 H new ATOM 0 HE ARG A 3 1.025 9.687 4.508 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -1.576 7.455 3.665 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -2.823 8.430 4.450 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -0.580 10.934 5.514 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -2.262 10.392 5.492 1.00 41.23 H new ATOM 49 N ARG A 4 5.380 6.833 5.388 1.00 21.00 N ATOM 50 CA ARG A 4 6.523 7.040 6.269 1.00 71.20 C ATOM 51 C ARG A 4 6.372 8.336 7.060 1.00 23.23 C ATOM 52 O ARG A 4 6.571 9.428 6.527 1.00 12.35 O ATOM 53 CB ARG A 4 7.820 7.073 5.458 1.00 52.12 C ATOM 54 CG ARG A 4 9.074 7.085 6.316 1.00 2.45 C ATOM 55 CD ARG A 4 10.261 6.488 5.576 1.00 74.43 C ATOM 56 NE ARG A 4 10.357 5.044 5.771 1.00 35.11 N ATOM 57 CZ ARG A 4 11.255 4.278 5.162 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.131 4.815 4.324 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 11.279 2.971 5.391 1.00 3.13 N ATOM 0 H ARG A 4 5.433 7.337 4.503 1.00 21.00 H new ATOM 0 HA ARG A 4 6.563 6.208 6.972 1.00 71.20 H new ATOM 0 HB2 ARG A 4 7.849 6.205 4.799 1.00 52.12 H new ATOM 0 HB3 ARG A 4 7.818 7.957 4.820 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.305 8.109 6.610 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.895 6.522 7.232 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.171 6.705 4.512 1.00 74.43 H new ATOM 0 HD3 ARG A 4 11.180 6.962 5.921 1.00 74.43 H new ATOM 0 HE ARG A 4 9.698 4.599 6.410 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.117 5.819 4.145 1.00 3.00 H new ATOM 0 HH12 ARG A 4 12.819 4.224 3.858 1.00 3.00 H new ATOM 0 HH21 ARG A 4 10.607 2.554 6.035 1.00 3.13 H new ATOM 0 HH22 ARG A 4 11.969 2.384 4.923 1.00 3.13 H new ATOM 73 N LEU A 5 6.019 8.207 8.334 1.00 74.21 N ATOM 74 CA LEU A 5 5.841 9.368 9.200 1.00 21.02 C ATOM 75 C LEU A 5 6.654 9.221 10.481 1.00 13.34 C ATOM 76 O LEU A 5 6.740 8.134 11.054 1.00 43.32 O ATOM 77 CB LEU A 5 4.361 9.554 9.539 1.00 32.32 C ATOM 78 CG LEU A 5 4.017 10.770 10.400 1.00 24.12 C ATOM 79 CD1 LEU A 5 3.899 12.017 9.539 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.728 10.528 11.172 1.00 23.04 C ATOM 0 H LEU A 5 5.850 7.311 8.791 1.00 74.21 H new ATOM 0 HA LEU A 5 6.198 10.248 8.665 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.801 9.624 8.606 1.00 32.32 H new ATOM 0 HB3 LEU A 5 4.012 8.659 10.054 1.00 32.32 H new ATOM 0 HG LEU A 5 4.823 10.924 11.117 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.654 12.872 10.169 1.00 52.03 H new ATOM 0 HD12 LEU A 5 4.846 12.200 9.032 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.112 11.875 8.798 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.498 11.403 11.780 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.913 10.348 10.471 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.849 9.659 11.819 1.00 23.04 H new ATOM 92 N CYS A 6 7.247 10.323 10.930 1.00 70.23 N ATOM 93 CA CYS A 6 8.052 10.319 12.145 1.00 11.24 C ATOM 94 C CYS A 6 7.476 11.279 13.183 1.00 71.41 C ATOM 95 O CYS A 6 7.290 12.465 12.910 1.00 1.24 O ATOM 96 CB CYS A 6 9.498 10.704 11.826 1.00 44.43 C ATOM 97 SG CYS A 6 10.280 9.663 10.550 1.00 5.11 S ATOM 0 H CYS A 6 7.185 11.231 10.469 1.00 70.23 H new ATOM 0 HA CYS A 6 8.034 9.311 12.559 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.522 11.743 11.497 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.089 10.645 12.740 1.00 44.43 H new ATOM 102 N TYR A 7 7.195 10.757 14.371 1.00 72.31 N ATOM 103 CA TYR A 7 6.638 11.567 15.449 1.00 41.52 C ATOM 104 C TYR A 7 7.405 11.345 16.749 1.00 24.10 C ATOM 105 O TYR A 7 7.750 10.215 17.095 1.00 1.14 O ATOM 106 CB TYR A 7 5.159 11.233 15.653 1.00 34.42 C ATOM 107 CG TYR A 7 4.322 12.423 16.069 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.324 13.593 15.321 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.531 12.374 17.209 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.562 14.682 15.699 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.764 13.458 17.593 1.00 71.34 C ATOM 112 CZ TYR A 7 2.783 14.610 16.834 1.00 34.11 C ATOM 113 OH TYR A 7 2.021 15.691 17.212 1.00 64.40 O ATOM 0 H TYR A 7 7.343 9.777 14.613 1.00 72.31 H new ATOM 0 HA TYR A 7 6.732 12.616 15.168 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.757 10.822 14.727 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.072 10.455 16.411 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.931 13.653 14.430 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.515 11.474 17.806 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.577 15.586 15.108 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.153 13.403 18.482 1.00 71.34 H new ATOM 0 HH TYR A 7 1.531 15.475 18.033 1.00 64.40 H new ATOM 123 N LYS A 8 7.668 12.432 17.466 1.00 12.34 N ATOM 124 CA LYS A 8 8.392 12.360 18.729 1.00 43.21 C ATOM 125 C LYS A 8 9.699 11.592 18.563 1.00 54.23 C ATOM 126 O LYS A 8 10.064 10.781 19.414 1.00 12.21 O ATOM 127 CB LYS A 8 7.527 11.690 19.799 1.00 55.33 C ATOM 128 CG LYS A 8 6.356 12.544 20.256 1.00 31.14 C ATOM 129 CD LYS A 8 5.219 11.689 20.792 1.00 0.33 C ATOM 130 CE LYS A 8 5.541 11.136 22.172 1.00 62.13 C ATOM 131 NZ LYS A 8 6.287 9.849 22.093 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.390 13.375 17.193 1.00 12.34 H new ATOM 0 HA LYS A 8 8.626 13.377 19.044 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.147 10.746 19.409 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.150 11.451 20.661 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.689 13.236 21.030 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.997 13.147 19.422 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.307 12.284 20.841 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.026 10.865 20.105 1.00 0.33 H new ATOM 0 HE2 LYS A 8 6.132 11.865 22.727 1.00 62.13 H new ATOM 0 HE3 LYS A 8 4.616 10.986 22.728 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 6.060 9.265 22.923 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 6.014 9.342 21.227 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 7.309 10.041 22.074 1.00 4.24 H new ATOM 145 N GLN A 9 10.399 11.853 17.465 1.00 41.24 N ATOM 146 CA GLN A 9 11.667 11.187 17.190 1.00 21.41 C ATOM 147 C GLN A 9 11.465 9.684 17.022 1.00 23.11 C ATOM 148 O GLN A 9 12.311 8.885 17.428 1.00 75.51 O ATOM 149 CB GLN A 9 12.665 11.457 18.318 1.00 12.21 C ATOM 150 CG GLN A 9 12.713 12.913 18.751 1.00 43.25 C ATOM 151 CD GLN A 9 13.985 13.257 19.500 1.00 4.43 C ATOM 152 OE1 GLN A 9 15.082 13.202 18.943 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.846 13.615 20.772 1.00 52.14 N ATOM 0 H GLN A 9 10.110 12.521 16.751 1.00 41.24 H new ATOM 0 HA GLN A 9 12.066 11.589 16.259 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.405 10.839 19.178 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.659 11.150 17.994 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.629 13.552 17.872 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.853 13.128 19.385 1.00 43.25 H new ATOM 0 HE21 GLN A 9 12.918 13.647 21.194 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.667 13.858 21.326 1.00 52.14 H new ATOM 162 N ARG A 10 10.343 9.306 16.421 1.00 40.52 N ATOM 163 CA ARG A 10 10.030 7.899 16.201 1.00 3.44 C ATOM 164 C ARG A 10 9.367 7.695 14.842 1.00 75.40 C ATOM 165 O ARG A 10 8.292 8.234 14.576 1.00 73.13 O ATOM 166 CB ARG A 10 9.114 7.378 17.310 1.00 15.33 C ATOM 167 CG ARG A 10 8.789 5.899 17.187 1.00 74.13 C ATOM 168 CD ARG A 10 8.122 5.369 18.446 1.00 12.41 C ATOM 169 NE ARG A 10 9.096 4.883 19.419 1.00 12.21 N ATOM 170 CZ ARG A 10 8.786 4.555 20.669 1.00 44.43 C ATOM 171 NH1 ARG A 10 7.535 4.659 21.094 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 9.730 4.122 21.496 1.00 23.33 N ATOM 0 H ARG A 10 9.635 9.954 16.077 1.00 40.52 H new ATOM 0 HA ARG A 10 10.965 7.339 16.218 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.587 7.558 18.275 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.185 7.948 17.300 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.133 5.739 16.331 1.00 74.13 H new ATOM 0 HG3 ARG A 10 9.704 5.339 16.995 1.00 74.13 H new ATOM 0 HD2 ARG A 10 7.522 6.159 18.898 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.440 4.561 18.182 1.00 12.41 H new ATOM 0 HE ARG A 10 10.068 4.790 19.123 1.00 12.21 H new ATOM 0 HH11 ARG A 10 6.807 4.991 20.461 1.00 55.44 H new ATOM 0 HH12 ARG A 10 7.300 4.407 22.054 1.00 55.44 H new ATOM 0 HH21 ARG A 10 10.694 4.041 21.172 1.00 23.33 H new ATOM 0 HH22 ARG A 10 9.491 3.870 22.455 1.00 23.33 H new ATOM 186 N CYS A 11 10.016 6.914 13.984 1.00 0.22 N ATOM 187 CA CYS A 11 9.492 6.640 12.652 1.00 35.35 C ATOM 188 C CYS A 11 8.877 5.244 12.586 1.00 32.42 C ATOM 189 O CYS A 11 9.443 4.279 13.101 1.00 54.35 O ATOM 190 CB CYS A 11 10.600 6.770 11.607 1.00 14.30 C ATOM 191 SG CYS A 11 11.487 8.361 11.659 1.00 34.14 S ATOM 0 H CYS A 11 10.906 6.460 14.188 1.00 0.22 H new ATOM 0 HA CYS A 11 8.713 7.372 12.438 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.317 5.962 11.750 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.167 6.640 10.615 1.00 14.30 H new ATOM 196 N VAL A 12 7.715 5.144 11.950 1.00 41.23 N ATOM 197 CA VAL A 12 7.024 3.868 11.815 1.00 45.12 C ATOM 198 C VAL A 12 6.388 3.730 10.435 1.00 54.44 C ATOM 199 O VAL A 12 5.805 4.678 9.909 1.00 43.40 O ATOM 200 CB VAL A 12 5.932 3.704 12.889 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.559 3.480 14.257 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.015 4.918 12.905 1.00 34.31 C ATOM 0 H VAL A 12 7.232 5.932 11.520 1.00 41.23 H new ATOM 0 HA VAL A 12 7.773 3.088 11.947 1.00 45.12 H new ATOM 0 HB VAL A 12 5.332 2.828 12.643 1.00 53.35 H new ATOM 0 HG11 VAL A 12 5.773 3.366 15.003 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.170 2.578 14.234 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.184 4.335 14.515 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.249 4.786 13.669 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.598 5.812 13.127 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.539 5.028 11.930 1.00 34.31 H new ATOM 212 N THR A 13 6.504 2.540 9.853 1.00 61.42 N ATOM 213 CA THR A 13 5.943 2.276 8.534 1.00 14.20 C ATOM 214 C THR A 13 4.481 1.854 8.634 1.00 44.22 C ATOM 215 O THR A 13 4.160 0.830 9.237 1.00 64.42 O ATOM 216 CB THR A 13 6.732 1.180 7.796 1.00 42.14 C ATOM 217 OG1 THR A 13 8.105 1.206 8.204 1.00 63.43 O ATOM 218 CG2 THR A 13 6.642 1.369 6.289 1.00 14.03 C ATOM 0 H THR A 13 6.982 1.744 10.275 1.00 61.42 H new ATOM 0 HA THR A 13 6.013 3.205 7.969 1.00 14.20 H new ATOM 0 HB THR A 13 6.295 0.215 8.051 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.600 0.505 7.731 1.00 63.43 H new ATOM 0 HG21 THR A 13 7.207 0.582 5.789 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.599 1.320 5.978 1.00 14.03 H new ATOM 0 HG23 THR A 13 7.055 2.341 6.019 1.00 14.03 H new