USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.48 K(o=-0.48,f=-1.6) 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 0.299 2.949 1.943 1.00 2.54 N ATOM 16 CA CYS A 2 0.431 3.524 3.276 1.00 60.33 C ATOM 17 C CYS A 2 -0.849 4.249 3.684 1.00 61.41 C ATOM 18 O CYS A 2 -1.580 4.764 2.839 1.00 40.31 O ATOM 19 CB CYS A 2 1.615 4.493 3.321 1.00 42.23 C ATOM 20 SG CYS A 2 3.216 3.728 2.912 1.00 13.45 S ATOM 0 HA CYS A 2 0.608 2.711 3.980 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.427 5.312 2.626 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.677 4.929 4.318 1.00 42.23 H new ATOM 0 HG CYS A 2 4.154 4.626 2.975 1.00 13.45 H new ATOM 25 N ARG A 3 -1.111 4.286 4.987 1.00 13.44 N ATOM 26 CA ARG A 3 -2.303 4.946 5.508 1.00 35.14 C ATOM 27 C ARG A 3 -1.942 5.902 6.640 1.00 63.54 C ATOM 28 O ARG A 3 -1.007 5.655 7.402 1.00 42.24 O ATOM 29 CB ARG A 3 -3.310 3.908 6.004 1.00 61.12 C ATOM 30 CG ARG A 3 -2.702 2.855 6.917 1.00 54.52 C ATOM 31 CD ARG A 3 -3.775 2.054 7.637 1.00 33.12 C ATOM 32 NE ARG A 3 -3.257 1.395 8.832 1.00 63.33 N ATOM 33 CZ ARG A 3 -3.903 0.429 9.477 1.00 14.35 C ATOM 34 NH1 ARG A 3 -5.083 0.012 9.042 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -3.366 -0.121 10.558 1.00 23.34 N ATOM 0 H ARG A 3 -0.515 3.867 5.701 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.754 5.521 4.699 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -4.112 4.419 6.537 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.762 3.414 5.144 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -2.076 2.182 6.331 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -2.054 3.337 7.649 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -4.596 2.715 7.915 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -4.185 1.305 6.959 1.00 33.12 H new ATOM 0 HE ARG A 3 -2.350 1.692 9.192 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -5.498 0.432 8.210 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -5.577 -0.730 9.539 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -2.457 0.197 10.894 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -3.862 -0.862 11.053 1.00 23.34 H new ATOM 49 N ARG A 4 -2.688 6.997 6.743 1.00 64.20 N ATOM 50 CA ARG A 4 -2.446 7.993 7.781 1.00 14.45 C ATOM 51 C ARG A 4 -3.635 8.088 8.732 1.00 10.42 C ATOM 52 O ARG A 4 -4.780 8.232 8.298 1.00 74.52 O ATOM 53 CB ARG A 4 -2.173 9.360 7.151 1.00 44.44 C ATOM 54 CG ARG A 4 -1.598 10.375 8.126 1.00 63.42 C ATOM 55 CD ARG A 4 -1.070 11.605 7.403 1.00 25.53 C ATOM 56 NE ARG A 4 -2.121 12.593 7.169 1.00 52.05 N ATOM 57 CZ ARG A 4 -1.944 13.695 6.448 1.00 43.33 C ATOM 58 NH1 ARG A 4 -0.766 13.947 5.894 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 -2.947 14.546 6.281 1.00 70.54 N ATOM 0 H ARG A 4 -3.465 7.217 6.120 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.571 7.681 8.351 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.480 9.235 6.319 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -3.102 9.752 6.737 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -2.367 10.673 8.839 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.793 9.915 8.699 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -0.271 12.057 7.991 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -0.634 11.306 6.450 1.00 25.53 H new ATOM 0 HE ARG A 4 -3.039 12.428 7.581 1.00 52.05 H new ATOM 0 HH11 ARG A 4 0.007 13.294 6.021 1.00 44.22 H new ATOM 0 HH12 ARG A 4 -0.633 14.794 5.341 1.00 44.22 H new ATOM 0 HH21 ARG A 4 -3.854 14.355 6.706 1.00 70.54 H new ATOM 0 HH22 ARG A 4 -2.811 15.392 5.728 1.00 70.54 H new ATOM 73 N LEU A 5 -3.359 8.004 10.027 1.00 52.22 N ATOM 74 CA LEU A 5 -4.406 8.079 11.041 1.00 0.13 C ATOM 75 C LEU A 5 -4.120 9.199 12.037 1.00 14.10 C ATOM 76 O LEU A 5 -3.070 9.219 12.681 1.00 75.35 O ATOM 77 CB LEU A 5 -4.528 6.744 11.777 1.00 33.21 C ATOM 78 CG LEU A 5 -4.638 5.500 10.897 1.00 3.53 C ATOM 79 CD1 LEU A 5 -4.019 4.297 11.591 1.00 60.14 C ATOM 80 CD2 LEU A 5 -6.093 5.223 10.545 1.00 15.03 C ATOM 0 H LEU A 5 -2.418 7.884 10.402 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.349 8.296 10.539 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -3.660 6.629 12.426 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.405 6.787 12.422 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.089 5.683 9.974 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -4.107 3.421 10.948 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.966 4.495 11.792 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -4.539 4.112 12.531 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -6.153 4.334 9.918 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -6.664 5.061 11.459 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.506 6.076 10.006 1.00 15.03 H new ATOM 92 N CYS A 6 -5.061 10.128 12.160 1.00 0.12 N ATOM 93 CA CYS A 6 -4.913 11.250 13.080 1.00 40.12 C ATOM 94 C CYS A 6 -6.000 11.225 14.149 1.00 2.11 C ATOM 95 O CYS A 6 -7.189 11.148 13.840 1.00 22.33 O ATOM 96 CB CYS A 6 -4.968 12.575 12.313 1.00 44.20 C ATOM 97 SG CYS A 6 -3.448 12.957 11.383 1.00 25.04 S ATOM 0 H CYS A 6 -5.935 10.127 11.634 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.944 11.160 13.571 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.809 12.547 11.620 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.163 13.383 13.018 1.00 44.20 H new ATOM 102 N TYR A 7 -5.584 11.291 15.410 1.00 34.44 N ATOM 103 CA TYR A 7 -6.520 11.272 16.526 1.00 74.23 C ATOM 104 C TYR A 7 -5.844 11.735 17.812 1.00 10.40 C ATOM 105 O TYR A 7 -4.703 11.369 18.095 1.00 14.21 O ATOM 106 CB TYR A 7 -7.095 9.867 16.716 1.00 71.33 C ATOM 107 CG TYR A 7 -8.505 9.857 17.259 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.756 9.548 18.591 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.589 10.157 16.442 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.042 9.537 19.093 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.878 10.151 16.935 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.101 9.839 18.261 1.00 34.25 C ATOM 113 OH TYR A 7 -12.385 9.831 18.757 1.00 63.33 O ATOM 0 H TYR A 7 -4.604 11.358 15.683 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.333 11.961 16.295 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.080 9.345 15.759 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.450 9.308 17.394 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -7.930 9.312 19.245 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.419 10.399 15.403 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.218 9.294 20.130 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.708 10.389 16.287 1.00 35.22 H new ATOM 0 HH TYR A 7 -13.013 10.066 18.043 1.00 63.33 H new ATOM 123 N LYS A 8 -6.557 12.542 18.592 1.00 0.00 N ATOM 124 CA LYS A 8 -6.029 13.054 19.850 1.00 65.42 C ATOM 125 C LYS A 8 -4.663 13.702 19.644 1.00 44.30 C ATOM 126 O LYS A 8 -3.758 13.533 20.459 1.00 25.31 O ATOM 127 CB LYS A 8 -5.921 11.926 20.879 1.00 4.21 C ATOM 128 CG LYS A 8 -7.266 11.433 21.386 1.00 21.33 C ATOM 129 CD LYS A 8 -7.102 10.316 22.404 1.00 11.55 C ATOM 130 CE LYS A 8 -7.003 8.957 21.728 1.00 70.03 C ATOM 131 NZ LYS A 8 -6.529 7.904 22.667 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.503 12.855 18.374 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.718 13.812 20.222 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.382 11.090 20.434 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.328 12.273 21.725 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.812 12.261 21.838 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.864 11.077 20.547 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -6.207 10.494 23.000 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -7.948 10.321 23.091 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -7.979 8.677 21.331 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -6.321 9.022 20.881 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -6.475 6.993 22.168 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -5.587 8.158 23.027 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -7.193 7.824 23.463 1.00 42.32 H new ATOM 145 N GLN A 9 -4.524 14.444 18.550 1.00 1.34 N ATOM 146 CA GLN A 9 -3.270 15.117 18.239 1.00 74.15 C ATOM 147 C GLN A 9 -2.151 14.106 18.011 1.00 71.13 C ATOM 148 O GLN A 9 -0.997 14.352 18.358 1.00 45.23 O ATOM 149 CB GLN A 9 -2.885 16.074 19.369 1.00 4.24 C ATOM 150 CG GLN A 9 -4.029 16.963 19.827 1.00 52.22 C ATOM 151 CD GLN A 9 -4.750 17.629 18.673 1.00 65.21 C ATOM 152 OE1 GLN A 9 -4.164 17.872 17.618 1.00 34.42 O ATOM 153 NE2 GLN A 9 -6.028 17.930 18.866 1.00 34.10 N ATOM 0 H GLN A 9 -5.265 14.594 17.865 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.412 15.688 17.321 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.524 15.494 20.218 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.058 16.702 19.037 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.740 16.367 20.399 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -3.642 17.729 20.499 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -6.475 17.711 19.756 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -6.564 18.381 18.124 1.00 34.10 H new ATOM 162 N ARG A 10 -2.502 12.965 17.425 1.00 51.23 N ATOM 163 CA ARG A 10 -1.528 11.915 17.153 1.00 62.31 C ATOM 164 C ARG A 10 -1.619 11.452 15.702 1.00 14.43 C ATOM 165 O ARG A 10 -2.528 10.707 15.332 1.00 54.53 O ATOM 166 CB ARG A 10 -1.750 10.728 18.092 1.00 3.32 C ATOM 167 CG ARG A 10 -0.532 9.829 18.235 1.00 61.12 C ATOM 168 CD ARG A 10 -0.930 8.401 18.574 1.00 50.21 C ATOM 169 NE ARG A 10 -1.218 7.614 17.377 1.00 45.13 N ATOM 170 CZ ARG A 10 -1.762 6.403 17.407 1.00 71.44 C ATOM 171 NH1 ARG A 10 -2.076 5.842 18.567 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 -1.993 5.750 16.276 1.00 0.44 N ATOM 0 H ARG A 10 -3.453 12.745 17.130 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.533 12.325 17.325 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -2.033 11.102 19.076 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.587 10.135 17.723 1.00 3.32 H new ATOM 0 HG2 ARG A 10 0.039 9.838 17.307 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.121 10.221 19.015 1.00 61.12 H new ATOM 0 HD2 ARG A 10 -0.127 7.925 19.136 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -1.808 8.413 19.220 1.00 50.21 H new ATOM 0 HE ARG A 10 -0.989 8.017 16.468 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -1.900 6.341 19.439 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -2.494 4.912 18.587 1.00 32.22 H new ATOM 0 HH21 ARG A 10 -1.753 6.178 15.382 1.00 0.44 H new ATOM 0 HH22 ARG A 10 -2.411 4.820 16.300 1.00 0.44 H new ATOM 186 N CYS A 11 -0.673 11.898 14.883 1.00 61.34 N ATOM 187 CA CYS A 11 -0.645 11.533 13.471 1.00 43.11 C ATOM 188 C CYS A 11 0.556 10.644 13.164 1.00 14.45 C ATOM 189 O CYS A 11 1.689 10.968 13.517 1.00 72.23 O ATOM 190 CB CYS A 11 -0.603 12.788 12.598 1.00 52.42 C ATOM 191 SG CYS A 11 -2.131 13.780 12.646 1.00 1.12 S ATOM 0 H CYS A 11 0.086 12.514 15.173 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.554 10.975 13.247 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.232 13.411 12.917 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.406 12.494 11.567 1.00 52.42 H new ATOM 196 N VAL A 12 0.298 9.519 12.502 1.00 32.12 N ATOM 197 CA VAL A 12 1.359 8.584 12.145 1.00 73.24 C ATOM 198 C VAL A 12 1.076 7.920 10.802 1.00 73.53 C ATOM 199 O VAL A 12 -0.080 7.736 10.418 1.00 54.13 O ATOM 200 CB VAL A 12 1.528 7.492 13.217 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.179 8.067 14.467 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.186 6.857 13.550 1.00 70.23 C ATOM 0 H VAL A 12 -0.635 9.234 12.203 1.00 32.12 H new ATOM 0 HA VAL A 12 2.281 9.162 12.076 1.00 73.24 H new ATOM 0 HB VAL A 12 2.182 6.716 12.819 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.290 7.281 15.214 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.160 8.469 14.214 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.553 8.864 14.870 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.326 6.088 14.309 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.494 7.620 13.928 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.237 6.407 12.652 1.00 70.23 H new ATOM 212 N THR A 13 2.139 7.563 10.089 1.00 51.23 N ATOM 213 CA THR A 13 2.007 6.920 8.787 1.00 73.02 C ATOM 214 C THR A 13 2.473 5.471 8.839 1.00 34.53 C ATOM 215 O THR A 13 3.671 5.196 8.902 1.00 33.25 O ATOM 216 CB THR A 13 2.810 7.669 7.707 1.00 5.24 C ATOM 217 OG1 THR A 13 3.255 8.933 8.213 1.00 65.53 O ATOM 218 CG2 THR A 13 1.970 7.884 6.458 1.00 35.32 C ATOM 0 H THR A 13 3.102 7.708 10.391 1.00 51.23 H new ATOM 0 HA THR A 13 0.949 6.948 8.527 1.00 73.02 H new ATOM 0 HB THR A 13 3.675 7.060 7.443 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.766 9.401 7.520 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.559 8.415 5.710 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.660 6.919 6.057 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.088 8.473 6.710 1.00 35.32 H new ATOM 226 N TYR A 14 1.519 4.546 8.812 1.00 14.33 N ATOM 227 CA TYR A 14 1.833 3.123 8.858 1.00 14.33 C ATOM 228 C TYR A 14 1.695 2.489 7.476 1.00 72.55 C ATOM 229 O TYR A 14 0.664 2.626 6.818 1.00 14.40 O ATOM 230 CB TYR A 14 0.917 2.409 9.852 1.00 14.24 C ATOM 231 CG TYR A 14 1.471 2.360 11.259 1.00 53.01 C ATOM 232 CD1 TYR A 14 2.620 1.634 11.549 1.00 30.54 C ATOM 233 CD2 TYR A 14 0.846 3.039 12.298 1.00 13.14 C ATOM 234 CE1 TYR A 14 3.129 1.586 12.832 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.350 2.998 13.584 1.00 30.23 C ATOM 236 CZ TYR A 14 2.491 2.269 13.846 1.00 53.44 C ATOM 237 OH TYR A 14 2.995 2.225 15.125 1.00 2.04 O ATOM 0 H TYR A 14 0.522 4.757 8.759 1.00 14.33 H new ATOM 0 HA TYR A 14 2.867 3.016 9.185 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.050 2.912 9.868 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.741 1.391 9.504 1.00 14.24 H new ATOM 0 HD1 TYR A 14 3.123 1.098 10.758 1.00 30.54 H new ATOM 0 HD2 TYR A 14 -0.049 3.609 12.097 1.00 13.14 H new ATOM 0 HE1 TYR A 14 4.023 1.016 13.040 1.00 55.01 H new ATOM 0 HE2 TYR A 14 0.853 3.534 14.379 1.00 30.23 H new ATOM 0 HH TYR A 14 2.428 2.760 15.719 1.00 2.04 H new