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+ -164:sc=-0.00831 (180deg=-0.118) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.24) 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 0.234 2.839 2.019 1.00 2.54 N ATOM 16 CA CYS A 2 0.413 3.509 3.300 1.00 60.33 C ATOM 17 C CYS A 2 -0.876 4.197 3.741 1.00 61.41 C ATOM 18 O CYS A 2 -1.655 4.667 2.911 1.00 40.31 O ATOM 19 CB CYS A 2 1.545 4.533 3.211 1.00 42.23 C ATOM 20 SG CYS A 2 3.161 3.818 2.766 1.00 13.45 S ATOM 0 HA CYS A 2 0.673 2.754 4.042 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.279 5.290 2.473 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.637 5.042 4.171 1.00 42.23 H new ATOM 0 HG CYS A 2 4.053 4.762 2.713 1.00 13.45 H new ATOM 25 N ARG A 3 -1.095 4.250 5.051 1.00 13.44 N ATOM 26 CA ARG A 3 -2.289 4.880 5.600 1.00 35.14 C ATOM 27 C ARG A 3 -1.933 5.801 6.763 1.00 63.54 C ATOM 28 O ARG A 3 -1.070 5.480 7.581 1.00 42.24 O ATOM 29 CB ARG A 3 -3.284 3.815 6.067 1.00 61.12 C ATOM 30 CG ARG A 3 -4.226 3.340 4.972 1.00 54.52 C ATOM 31 CD ARG A 3 -5.554 2.872 5.545 1.00 33.12 C ATOM 32 NE ARG A 3 -6.454 3.989 5.823 1.00 63.33 N ATOM 33 CZ ARG A 3 -7.140 4.630 4.884 1.00 14.35 C ATOM 34 NH1 ARG A 3 -7.031 4.267 3.613 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -7.938 5.637 5.214 1.00 23.34 N ATOM 0 H ARG A 3 -0.461 3.864 5.751 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.748 5.478 4.813 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -2.732 2.960 6.456 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.872 4.216 6.892 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -4.399 4.150 4.263 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -3.760 2.525 4.418 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -6.031 2.188 4.843 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.376 2.313 6.463 1.00 33.12 H new ATOM 0 HE ARG A 3 -6.561 4.293 6.791 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -6.419 3.493 3.354 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -7.559 4.762 2.894 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -8.025 5.920 6.190 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -8.464 6.128 4.492 1.00 23.34 H new ATOM 49 N ARG A 4 -2.600 6.948 6.829 1.00 64.20 N ATOM 50 CA ARG A 4 -2.353 7.916 7.891 1.00 14.45 C ATOM 51 C ARG A 4 -3.593 8.100 8.761 1.00 10.42 C ATOM 52 O ARG A 4 -4.698 8.291 8.253 1.00 74.52 O ATOM 53 CB ARG A 4 -1.932 9.261 7.295 1.00 44.44 C ATOM 54 CG ARG A 4 -1.327 10.216 8.310 1.00 63.42 C ATOM 55 CD ARG A 4 -0.749 11.452 7.639 1.00 25.53 C ATOM 56 NE ARG A 4 -0.556 12.548 8.583 1.00 52.05 N ATOM 57 CZ ARG A 4 -0.300 13.799 8.215 1.00 43.33 C ATOM 58 NH1 ARG A 4 -0.205 14.108 6.929 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 -0.137 14.741 9.134 1.00 70.54 N ATOM 0 H ARG A 4 -3.316 7.230 6.159 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.546 7.533 8.516 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.209 9.085 6.499 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.801 9.734 6.838 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -2.090 10.515 9.029 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.544 9.705 8.870 1.00 63.42 H new ATOM 0 HD2 ARG A 4 0.205 11.200 7.176 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -1.416 11.775 6.840 1.00 25.53 H new ATOM 0 HE ARG A 4 -0.621 12.343 9.580 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -0.329 13.385 6.220 1.00 44.22 H new ATOM 0 HH12 ARG A 4 -0.008 15.069 6.649 1.00 44.22 H new ATOM 0 HH21 ARG A 4 -0.208 14.506 10.124 1.00 70.54 H new ATOM 0 HH22 ARG A 4 0.059 15.701 8.851 1.00 70.54 H new ATOM 73 N LEU A 5 -3.401 8.036 10.074 1.00 52.22 N ATOM 74 CA LEU A 5 -4.503 8.194 11.016 1.00 0.13 C ATOM 75 C LEU A 5 -4.200 9.289 12.032 1.00 14.10 C ATOM 76 O LEU A 5 -3.174 9.251 12.713 1.00 75.35 O ATOM 77 CB LEU A 5 -4.777 6.874 11.738 1.00 33.21 C ATOM 78 CG LEU A 5 -4.652 5.607 10.890 1.00 3.53 C ATOM 79 CD1 LEU A 5 -3.217 5.104 10.892 1.00 60.14 C ATOM 80 CD2 LEU A 5 -5.598 4.529 11.399 1.00 15.03 C ATOM 0 H LEU A 5 -2.493 7.876 10.510 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.390 8.483 10.452 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -4.089 6.793 12.579 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.784 6.912 12.153 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.929 5.850 9.864 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -3.147 4.202 10.284 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.562 5.872 10.480 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -2.912 4.877 11.914 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -5.496 3.635 10.784 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -5.352 4.288 12.433 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.625 4.891 11.345 1.00 15.03 H new ATOM 92 N CYS A 6 -5.097 10.264 12.132 1.00 0.12 N ATOM 93 CA CYS A 6 -4.926 11.370 13.067 1.00 40.12 C ATOM 94 C CYS A 6 -6.018 11.356 14.133 1.00 2.11 C ATOM 95 O CYS A 6 -7.208 11.335 13.817 1.00 22.33 O ATOM 96 CB CYS A 6 -4.944 12.705 12.320 1.00 44.20 C ATOM 97 SG CYS A 6 -3.415 13.061 11.396 1.00 25.04 S ATOM 0 H CYS A 6 -5.951 10.311 11.576 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.961 11.250 13.559 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.785 12.709 11.626 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.118 13.508 13.037 1.00 44.20 H new ATOM 102 N TYR A 7 -5.605 11.367 15.395 1.00 34.44 N ATOM 103 CA TYR A 7 -6.548 11.353 16.507 1.00 74.23 C ATOM 104 C TYR A 7 -5.870 11.795 17.800 1.00 10.40 C ATOM 105 O TYR A 7 -4.738 11.408 18.088 1.00 14.21 O ATOM 106 CB TYR A 7 -7.142 9.954 16.682 1.00 71.33 C ATOM 107 CG TYR A 7 -8.547 9.959 17.242 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.795 9.568 18.553 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.626 10.351 16.459 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.077 9.571 19.066 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.911 10.358 16.967 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.131 9.967 18.271 1.00 34.25 C ATOM 113 OH TYR A 7 -12.409 9.971 18.779 1.00 63.33 O ATOM 0 H TYR A 7 -4.624 11.386 15.674 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.350 12.055 16.279 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.146 9.447 15.717 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.498 9.375 17.344 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -7.972 9.257 19.180 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.457 10.655 15.437 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.253 9.264 20.086 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.739 10.668 16.346 1.00 35.22 H new ATOM 0 HH TYR A 7 -13.034 10.278 18.089 1.00 63.33 H new ATOM 123 N LYS A 8 -6.572 12.611 18.580 1.00 0.00 N ATOM 124 CA LYS A 8 -6.044 13.107 19.844 1.00 65.42 C ATOM 125 C LYS A 8 -4.664 13.729 19.650 1.00 44.30 C ATOM 126 O LYS A 8 -3.768 13.541 20.472 1.00 25.31 O ATOM 127 CB LYS A 8 -5.963 11.972 20.868 1.00 4.21 C ATOM 128 CG LYS A 8 -7.318 11.527 21.390 1.00 21.33 C ATOM 129 CD LYS A 8 -7.202 10.883 22.762 1.00 11.55 C ATOM 130 CE LYS A 8 -8.492 11.027 23.555 1.00 70.03 C ATOM 131 NZ LYS A 8 -8.694 12.421 24.038 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.510 12.943 18.357 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.722 13.876 20.215 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.460 11.119 20.413 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.347 12.295 21.708 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.988 12.385 21.445 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.764 10.819 20.691 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -6.958 9.827 22.650 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -6.381 11.343 23.313 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -9.336 10.733 22.931 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -8.473 10.347 24.407 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -9.418 12.428 24.785 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -7.799 12.789 24.419 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -9.006 13.020 23.248 1.00 42.32 H new ATOM 145 N GLN A 9 -4.503 14.471 18.559 1.00 1.34 N ATOM 146 CA GLN A 9 -3.233 15.122 18.260 1.00 74.15 C ATOM 147 C GLN A 9 -2.133 14.091 18.037 1.00 71.13 C ATOM 148 O GLN A 9 -0.975 14.316 18.394 1.00 45.23 O ATOM 149 CB GLN A 9 -2.840 16.068 19.394 1.00 4.24 C ATOM 150 CG GLN A 9 -3.976 16.960 19.865 1.00 52.22 C ATOM 151 CD GLN A 9 -3.516 18.033 20.832 1.00 65.21 C ATOM 152 OE1 GLN A 9 -2.627 17.806 21.653 1.00 34.42 O ATOM 153 NE2 GLN A 9 -4.119 19.212 20.740 1.00 34.10 N ATOM 0 H GLN A 9 -5.235 14.636 17.868 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.357 15.699 17.343 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.478 15.480 20.237 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.011 16.694 19.063 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.444 17.432 19.001 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.739 16.347 20.345 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -4.851 19.357 20.045 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -3.850 19.972 21.364 1.00 34.10 H new ATOM 162 N ARG A 10 -2.500 12.958 17.445 1.00 51.23 N ATOM 163 CA ARG A 10 -1.544 11.891 17.176 1.00 62.31 C ATOM 164 C ARG A 10 -1.633 11.435 15.724 1.00 14.43 C ATOM 165 O ARG A 10 -2.549 10.700 15.347 1.00 54.53 O ATOM 166 CB ARG A 10 -1.794 10.706 18.111 1.00 3.32 C ATOM 167 CG ARG A 10 -0.689 9.663 18.082 1.00 61.12 C ATOM 168 CD ARG A 10 -1.163 8.333 18.647 1.00 50.21 C ATOM 169 NE ARG A 10 -2.315 7.809 17.919 1.00 45.13 N ATOM 170 CZ ARG A 10 -3.111 6.855 18.390 1.00 71.44 C ATOM 171 NH1 ARG A 10 -2.879 6.324 19.583 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 -4.139 6.431 17.669 1.00 0.44 N ATOM 0 H ARG A 10 -3.453 12.756 17.143 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.542 12.281 17.355 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -1.906 11.076 19.130 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.737 10.232 17.838 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.347 9.523 17.057 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.165 10.020 18.657 1.00 61.12 H new ATOM 0 HD2 ARG A 10 -0.348 7.610 18.605 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -1.424 8.458 19.698 1.00 50.21 H new ATOM 0 HE ARG A 10 -2.520 8.197 16.998 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -2.089 6.648 20.140 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -3.491 5.592 19.943 1.00 32.22 H new ATOM 0 HH21 ARG A 10 -4.320 6.837 16.751 1.00 0.44 H new ATOM 0 HH22 ARG A 10 -4.749 5.699 18.032 1.00 0.44 H new ATOM 186 N CYS A 11 -0.678 11.873 14.911 1.00 61.34 N ATOM 187 CA CYS A 11 -0.647 11.511 13.499 1.00 43.11 C ATOM 188 C CYS A 11 0.545 10.611 13.194 1.00 14.45 C ATOM 189 O CYS A 11 1.680 10.922 13.554 1.00 72.23 O ATOM 190 CB CYS A 11 -0.588 12.769 12.630 1.00 52.42 C ATOM 191 SG CYS A 11 -2.084 13.805 12.716 1.00 1.12 S ATOM 0 H CYS A 11 0.086 12.480 15.207 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.561 10.962 13.270 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.272 13.366 12.933 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.423 12.474 11.594 1.00 52.42 H new ATOM 196 N VAL A 12 0.281 9.492 12.526 1.00 32.12 N ATOM 197 CA VAL A 12 1.332 8.547 12.171 1.00 73.24 C ATOM 198 C VAL A 12 1.050 7.895 10.822 1.00 73.53 C ATOM 199 O VAL A 12 -0.104 7.741 10.422 1.00 54.13 O ATOM 200 CB VAL A 12 1.483 7.447 13.239 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.161 8.001 14.482 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.126 6.850 13.583 1.00 70.23 C ATOM 0 H VAL A 12 -0.653 9.218 12.220 1.00 32.12 H new ATOM 0 HA VAL A 12 2.261 9.114 12.111 1.00 73.24 H new ATOM 0 HB VAL A 12 2.112 6.654 12.834 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.259 7.210 15.226 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.150 8.378 14.220 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.561 8.813 14.893 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.251 6.075 14.339 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.528 7.632 13.970 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.318 6.416 12.687 1.00 70.23 H new ATOM 212 N THR A 13 2.113 7.510 10.122 1.00 51.23 N ATOM 213 CA THR A 13 1.982 6.875 8.818 1.00 73.02 C ATOM 214 C THR A 13 2.474 5.432 8.856 1.00 34.53 C ATOM 215 O THR A 13 3.670 5.178 9.000 1.00 33.25 O ATOM 216 CB THR A 13 2.766 7.642 7.737 1.00 5.24 C ATOM 217 OG1 THR A 13 3.270 8.870 8.276 1.00 65.53 O ATOM 218 CG2 THR A 13 1.882 7.937 6.535 1.00 35.32 C ATOM 0 H THR A 13 3.076 7.628 10.438 1.00 51.23 H new ATOM 0 HA THR A 13 0.921 6.889 8.567 1.00 73.02 H new ATOM 0 HB THR A 13 3.599 7.018 7.412 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.769 9.351 7.583 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.457 8.479 5.785 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.522 7.000 6.109 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.032 8.543 6.848 1.00 35.32 H new ATOM 226 N TYR A 14 1.545 4.492 8.729 1.00 14.33 N ATOM 227 CA TYR A 14 1.884 3.074 8.752 1.00 14.33 C ATOM 228 C TYR A 14 1.738 2.457 7.365 1.00 72.55 C ATOM 229 O TYR A 14 0.673 2.528 6.749 1.00 14.40 O ATOM 230 CB TYR A 14 0.994 2.331 9.750 1.00 14.24 C ATOM 231 CG TYR A 14 1.570 2.268 11.146 1.00 53.01 C ATOM 232 CD1 TYR A 14 2.515 1.307 11.485 1.00 30.54 C ATOM 233 CD2 TYR A 14 1.170 3.168 12.127 1.00 13.14 C ATOM 234 CE1 TYR A 14 3.044 1.244 12.759 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.695 3.113 13.403 1.00 30.23 C ATOM 236 CZ TYR A 14 2.632 2.151 13.715 1.00 53.44 C ATOM 237 OH TYR A 14 3.156 2.092 14.985 1.00 2.04 O ATOM 0 H TYR A 14 0.551 4.686 8.609 1.00 14.33 H new ATOM 0 HA TYR A 14 2.924 2.980 9.064 1.00 14.33 H new ATOM 0 HB2 TYR A 14 0.021 2.820 9.790 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.827 1.316 9.389 1.00 14.24 H new ATOM 0 HD1 TYR A 14 2.841 0.597 10.739 1.00 30.54 H new ATOM 0 HD2 TYR A 14 0.436 3.923 11.887 1.00 13.14 H new ATOM 0 HE1 TYR A 14 3.776 0.489 13.006 1.00 55.01 H new ATOM 0 HE2 TYR A 14 1.373 3.820 14.153 1.00 30.23 H new ATOM 0 HH TYR A 14 2.762 2.801 15.535 1.00 2.04 H new