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+ -163:sc= -0.0553 (180deg=-0.3) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) 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 0.250 2.936 1.864 1.00 2.54 N ATOM 16 CA CYS A 2 0.350 3.412 3.239 1.00 60.33 C ATOM 17 C CYS A 2 -0.948 4.082 3.679 1.00 61.41 C ATOM 18 O CYS A 2 -1.803 4.402 2.854 1.00 40.31 O ATOM 19 CB CYS A 2 1.516 4.393 3.378 1.00 42.23 C ATOM 20 SG CYS A 2 3.114 3.735 2.798 1.00 13.45 S ATOM 0 HA CYS A 2 0.530 2.551 3.883 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.283 5.299 2.818 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.612 4.681 4.425 1.00 42.23 H new ATOM 0 HG CYS A 2 4.037 4.637 2.954 1.00 13.45 H new ATOM 25 N ARG A 3 -1.086 4.290 4.983 1.00 13.44 N ATOM 26 CA ARG A 3 -2.281 4.923 5.533 1.00 35.14 C ATOM 27 C ARG A 3 -1.921 5.843 6.697 1.00 63.54 C ATOM 28 O ARG A 3 -1.032 5.536 7.491 1.00 42.24 O ATOM 29 CB ARG A 3 -3.277 3.858 5.998 1.00 61.12 C ATOM 30 CG ARG A 3 -2.844 3.127 7.258 1.00 54.52 C ATOM 31 CD ARG A 3 -3.766 1.959 7.568 1.00 33.12 C ATOM 32 NE ARG A 3 -3.224 1.096 8.614 1.00 63.33 N ATOM 33 CZ ARG A 3 -3.962 0.250 9.325 1.00 14.35 C ATOM 34 NH1 ARG A 3 -5.265 0.153 9.102 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -3.395 -0.501 10.260 1.00 23.34 N ATOM 0 H ARG A 3 -0.387 4.030 5.679 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.741 5.523 4.748 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -4.243 4.330 6.176 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.419 3.132 5.198 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -1.823 2.764 7.137 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -2.838 3.821 8.099 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -4.739 2.338 7.879 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -3.927 1.374 6.663 1.00 33.12 H new ATOM 0 HE ARG A 3 -2.224 1.145 8.810 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -5.704 0.729 8.383 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -5.829 -0.497 9.649 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -2.392 -0.429 10.433 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -3.962 -1.150 10.806 1.00 23.34 H new ATOM 49 N ARG A 4 -2.619 6.969 6.790 1.00 64.20 N ATOM 50 CA ARG A 4 -2.373 7.934 7.856 1.00 14.45 C ATOM 51 C ARG A 4 -3.609 8.098 8.736 1.00 10.42 C ATOM 52 O ARG A 4 -4.723 8.257 8.237 1.00 74.52 O ATOM 53 CB ARG A 4 -1.973 9.287 7.265 1.00 44.44 C ATOM 54 CG ARG A 4 -1.545 10.305 8.310 1.00 63.42 C ATOM 55 CD ARG A 4 -0.944 11.544 7.666 1.00 25.53 C ATOM 56 NE ARG A 4 -0.680 12.596 8.644 1.00 52.05 N ATOM 57 CZ ARG A 4 -0.409 13.854 8.316 1.00 43.33 C ATOM 58 NH1 ARG A 4 -0.365 14.215 7.040 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 -0.179 14.755 9.264 1.00 70.54 N ATOM 0 H ARG A 4 -3.359 7.236 6.141 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.556 7.558 8.472 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.156 9.138 6.559 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.813 9.690 6.700 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -2.405 10.589 8.916 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.816 9.853 8.983 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -0.015 11.276 7.162 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -1.624 11.921 6.902 1.00 25.53 H new ATOM 0 HE ARG A 4 -0.705 12.351 9.634 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -0.540 13.526 6.309 1.00 44.22 H new ATOM 0 HH12 ARG A 4 -0.157 15.182 6.790 1.00 44.22 H new ATOM 0 HH21 ARG A 4 -0.210 14.481 10.246 1.00 70.54 H new ATOM 0 HH22 ARG A 4 0.029 15.721 9.010 1.00 70.54 H new ATOM 73 N LEU A 5 -3.402 8.057 10.048 1.00 52.22 N ATOM 74 CA LEU A 5 -4.500 8.200 11.000 1.00 0.13 C ATOM 75 C LEU A 5 -4.195 9.293 12.020 1.00 14.10 C ATOM 76 O LEU A 5 -3.162 9.262 12.689 1.00 75.35 O ATOM 77 CB LEU A 5 -4.755 6.874 11.717 1.00 33.21 C ATOM 78 CG LEU A 5 -4.634 5.613 10.859 1.00 3.53 C ATOM 79 CD1 LEU A 5 -3.205 5.094 10.872 1.00 60.14 C ATOM 80 CD2 LEU A 5 -5.597 4.541 11.349 1.00 15.03 C ATOM 0 H LEU A 5 -2.486 7.926 10.477 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.395 8.484 10.446 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -4.054 6.793 12.548 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.757 6.903 12.146 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.897 5.868 9.832 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -3.138 4.197 10.257 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.537 5.858 10.474 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -2.914 4.855 11.895 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -5.498 3.651 10.727 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -5.365 4.289 12.384 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.619 4.914 11.287 1.00 15.03 H new ATOM 92 N CYS A 6 -5.104 10.255 12.137 1.00 0.12 N ATOM 93 CA CYS A 6 -4.934 11.357 13.077 1.00 40.12 C ATOM 94 C CYS A 6 -6.028 11.336 14.142 1.00 2.11 C ATOM 95 O CYS A 6 -7.218 11.305 13.825 1.00 22.33 O ATOM 96 CB CYS A 6 -4.955 12.696 12.335 1.00 44.20 C ATOM 97 SG CYS A 6 -3.438 13.044 11.388 1.00 25.04 S ATOM 0 H CYS A 6 -5.966 10.294 11.593 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.969 11.237 13.569 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.806 12.709 11.655 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.112 13.497 13.057 1.00 44.20 H new ATOM 102 N TYR A 7 -5.616 11.354 15.404 1.00 34.44 N ATOM 103 CA TYR A 7 -6.560 11.334 16.515 1.00 74.23 C ATOM 104 C TYR A 7 -5.884 11.772 17.811 1.00 10.40 C ATOM 105 O TYR A 7 -4.751 11.383 18.098 1.00 14.21 O ATOM 106 CB TYR A 7 -7.152 9.935 16.684 1.00 71.33 C ATOM 107 CG TYR A 7 -8.555 9.936 17.249 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.825 9.380 18.493 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.610 10.493 16.537 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.105 9.377 19.011 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.894 10.497 17.048 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.137 9.937 18.286 1.00 34.25 C ATOM 113 OH TYR A 7 -12.413 9.938 18.800 1.00 63.33 O ATOM 0 H TYR A 7 -4.635 11.382 15.684 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.363 12.036 16.289 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.159 9.433 15.716 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.505 9.353 17.340 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -8.020 8.943 19.065 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.423 10.930 15.567 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.298 8.938 19.979 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.703 10.936 16.482 1.00 35.22 H new ATOM 0 HH TYR A 7 -13.021 10.371 18.165 1.00 63.33 H new ATOM 123 N LYS A 8 -6.586 12.586 18.593 1.00 0.00 N ATOM 124 CA LYS A 8 -6.058 13.077 19.859 1.00 65.42 C ATOM 125 C LYS A 8 -4.680 13.702 19.668 1.00 44.30 C ATOM 126 O LYS A 8 -3.784 13.515 20.491 1.00 25.31 O ATOM 127 CB LYS A 8 -5.976 11.937 20.877 1.00 4.21 C ATOM 128 CG LYS A 8 -7.333 11.399 21.299 1.00 21.33 C ATOM 129 CD LYS A 8 -7.197 10.118 22.105 1.00 11.55 C ATOM 130 CE LYS A 8 -8.543 9.655 22.643 1.00 70.03 C ATOM 131 NZ LYS A 8 -9.120 10.631 23.607 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.524 12.920 18.371 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.736 13.843 20.234 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.388 11.123 20.452 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.443 12.288 21.761 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.855 12.150 21.892 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.942 11.211 20.415 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -6.765 9.337 21.479 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -6.508 10.279 22.934 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -9.236 9.511 21.814 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -8.426 8.688 23.132 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -9.870 10.170 24.161 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -8.374 10.969 24.248 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -9.520 11.438 23.087 1.00 42.32 H new ATOM 145 N GLN A 9 -4.519 14.446 18.578 1.00 1.34 N ATOM 146 CA GLN A 9 -3.250 15.099 18.281 1.00 74.15 C ATOM 147 C GLN A 9 -2.145 14.069 18.061 1.00 71.13 C ATOM 148 O GLN A 9 -0.991 14.298 18.422 1.00 45.23 O ATOM 149 CB GLN A 9 -2.861 16.047 19.417 1.00 4.24 C ATOM 150 CG GLN A 9 -4.009 16.917 19.903 1.00 52.22 C ATOM 151 CD GLN A 9 -4.485 17.896 18.846 1.00 65.21 C ATOM 152 OE1 GLN A 9 -3.781 18.846 18.502 1.00 34.42 O ATOM 153 NE2 GLN A 9 -5.687 17.668 18.327 1.00 34.10 N ATOM 0 H GLN A 9 -5.251 14.611 17.887 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.373 15.674 17.363 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.480 15.461 20.254 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.047 16.689 19.081 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.841 16.280 20.204 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -3.693 17.469 20.788 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -6.235 16.868 18.643 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -6.061 18.293 17.613 1.00 34.10 H new ATOM 162 N ARG A 10 -2.509 12.937 17.470 1.00 51.23 N ATOM 163 CA ARG A 10 -1.550 11.872 17.204 1.00 62.31 C ATOM 164 C ARG A 10 -1.633 11.414 15.751 1.00 14.43 C ATOM 165 O ARG A 10 -2.535 10.663 15.376 1.00 54.53 O ATOM 166 CB ARG A 10 -1.800 10.687 18.138 1.00 3.32 C ATOM 167 CG ARG A 10 -0.653 9.689 18.179 1.00 61.12 C ATOM 168 CD ARG A 10 -0.622 8.928 19.494 1.00 50.21 C ATOM 169 NE ARG A 10 0.338 7.828 19.467 1.00 45.13 N ATOM 170 CZ ARG A 10 0.404 6.887 20.403 1.00 71.44 C ATOM 171 NH1 ARG A 10 -0.431 6.911 21.432 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 1.305 5.918 20.307 1.00 0.44 N ATOM 0 H ARG A 10 -3.461 12.733 17.166 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.550 12.265 17.386 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -1.980 11.062 19.146 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.707 10.172 17.822 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.752 8.985 17.353 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.292 10.214 18.039 1.00 61.12 H new ATOM 0 HD2 ARG A 10 -0.366 9.612 20.303 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -1.616 8.536 19.710 1.00 50.21 H new ATOM 0 HE ARG A 10 0.994 7.779 18.687 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -1.127 7.653 21.507 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -0.378 6.187 22.149 1.00 32.22 H new ATOM 0 HH21 ARG A 10 1.947 5.895 19.515 1.00 0.44 H new ATOM 0 HH22 ARG A 10 1.356 5.196 21.025 1.00 0.44 H new ATOM 186 N CYS A 11 -0.689 11.872 14.935 1.00 61.34 N ATOM 187 CA CYS A 11 -0.656 11.512 13.523 1.00 43.11 C ATOM 188 C CYS A 11 0.553 10.634 13.215 1.00 14.45 C ATOM 189 O CYS A 11 1.684 10.968 13.571 1.00 72.23 O ATOM 190 CB CYS A 11 -0.622 12.770 12.655 1.00 52.42 C ATOM 191 SG CYS A 11 -2.115 13.806 12.788 1.00 1.12 S ATOM 0 H CYS A 11 0.064 12.494 15.229 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.560 10.948 13.296 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.247 13.367 12.932 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.488 12.477 11.614 1.00 52.42 H new ATOM 196 N VAL A 12 0.307 9.509 12.550 1.00 32.12 N ATOM 197 CA VAL A 12 1.374 8.583 12.191 1.00 73.24 C ATOM 198 C VAL A 12 1.100 7.923 10.846 1.00 73.53 C ATOM 199 O VAL A 12 -0.052 7.747 10.451 1.00 54.13 O ATOM 200 CB VAL A 12 1.554 7.491 13.262 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.199 8.067 14.512 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.216 6.845 13.591 1.00 70.23 C ATOM 0 H VAL A 12 -0.623 9.217 12.249 1.00 32.12 H new ATOM 0 HA VAL A 12 2.291 9.168 12.123 1.00 73.24 H new ATOM 0 HB VAL A 12 2.217 6.722 12.864 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.317 7.279 15.256 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.177 8.478 14.260 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.566 8.857 14.917 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.360 6.075 14.349 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.471 7.603 13.969 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.201 6.394 12.691 1.00 70.23 H new ATOM 212 N THR A 13 2.169 7.555 10.143 1.00 51.23 N ATOM 213 CA THR A 13 2.042 6.913 8.841 1.00 73.02 C ATOM 214 C THR A 13 2.548 5.476 8.885 1.00 34.53 C ATOM 215 O THR A 13 3.743 5.233 9.052 1.00 33.25 O ATOM 216 CB THR A 13 2.819 7.685 7.757 1.00 5.24 C ATOM 217 OG1 THR A 13 3.292 8.929 8.286 1.00 65.53 O ATOM 218 CG2 THR A 13 1.940 7.945 6.543 1.00 35.32 C ATOM 0 H THR A 13 3.131 7.691 10.454 1.00 51.23 H new ATOM 0 HA THR A 13 0.981 6.915 8.590 1.00 73.02 H new ATOM 0 HB THR A 13 3.668 7.076 7.447 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.786 9.413 7.592 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.510 8.491 5.791 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.606 6.995 6.126 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.073 8.535 6.841 1.00 35.32 H new ATOM 226 N TYR A 14 1.630 4.527 8.737 1.00 14.33 N ATOM 227 CA TYR A 14 1.983 3.112 8.762 1.00 14.33 C ATOM 228 C TYR A 14 1.797 2.480 7.386 1.00 72.55 C ATOM 229 O TYR A 14 0.725 2.571 6.789 1.00 14.40 O ATOM 230 CB TYR A 14 1.134 2.372 9.795 1.00 14.24 C ATOM 231 CG TYR A 14 1.755 2.331 11.173 1.00 53.01 C ATOM 232 CD1 TYR A 14 2.575 1.278 11.557 1.00 30.54 C ATOM 233 CD2 TYR A 14 1.522 3.347 12.092 1.00 13.14 C ATOM 234 CE1 TYR A 14 3.145 1.237 12.815 1.00 55.01 C ATOM 235 CE2 TYR A 14 2.088 3.315 13.352 1.00 30.23 C ATOM 236 CZ TYR A 14 2.898 2.258 13.709 1.00 53.44 C ATOM 237 OH TYR A 14 3.464 2.222 14.963 1.00 2.04 O ATOM 0 H TYR A 14 0.636 4.712 8.599 1.00 14.33 H new ATOM 0 HA TYR A 14 3.034 3.030 9.040 1.00 14.33 H new ATOM 0 HB2 TYR A 14 0.157 2.851 9.860 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.966 1.351 9.451 1.00 14.24 H new ATOM 0 HD1 TYR A 14 2.771 0.477 10.860 1.00 30.54 H new ATOM 0 HD2 TYR A 14 0.887 4.176 11.816 1.00 13.14 H new ATOM 0 HE1 TYR A 14 3.780 0.410 13.097 1.00 55.01 H new ATOM 0 HE2 TYR A 14 1.897 4.114 14.053 1.00 30.23 H new ATOM 0 HH TYR A 14 3.191 3.016 15.468 1.00 2.04 H new