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 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 0.383 3.198 1.929 1.00 2.54 N ATOM 16 CA CYS A 2 0.482 3.625 3.318 1.00 60.33 C ATOM 17 C CYS A 2 -0.843 4.209 3.804 1.00 61.41 C ATOM 18 O CYS A 2 -1.669 4.648 3.004 1.00 40.31 O ATOM 19 CB CYS A 2 1.596 4.661 3.479 1.00 42.23 C ATOM 20 SG CYS A 2 3.257 4.034 3.066 1.00 13.45 S ATOM 0 HA CYS A 2 0.719 2.750 3.923 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.375 5.519 2.844 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.600 5.019 4.509 1.00 42.23 H new ATOM 0 HG CYS A 2 4.132 4.982 3.230 1.00 13.45 H new ATOM 25 N ARG A 3 -1.037 4.209 5.119 1.00 13.44 N ATOM 26 CA ARG A 3 -2.259 4.738 5.710 1.00 35.14 C ATOM 27 C ARG A 3 -1.940 5.715 6.839 1.00 63.54 C ATOM 28 O ARG A 3 -1.137 5.417 7.722 1.00 42.24 O ATOM 29 CB ARG A 3 -3.129 3.596 6.242 1.00 61.12 C ATOM 30 CG ARG A 3 -3.797 2.780 5.149 1.00 54.52 C ATOM 31 CD ARG A 3 -5.022 2.045 5.672 1.00 33.12 C ATOM 32 NE ARG A 3 -4.659 0.881 6.476 1.00 63.33 N ATOM 33 CZ ARG A 3 -4.244 -0.269 5.958 1.00 14.35 C ATOM 34 NH1 ARG A 3 -4.138 -0.408 4.644 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -3.931 -1.284 6.755 1.00 23.34 N ATOM 0 H ARG A 3 -0.363 3.848 5.795 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.806 5.273 4.933 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -2.513 2.935 6.852 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.897 4.010 6.896 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -4.088 3.437 4.329 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -3.085 2.061 4.744 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -5.625 2.726 6.272 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.640 1.727 4.832 1.00 33.12 H new ATOM 0 HE ARG A 3 -4.728 0.956 7.491 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -4.375 0.370 4.028 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -3.819 -1.293 4.249 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -4.009 -1.181 7.767 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -3.612 -2.167 6.355 1.00 23.34 H new ATOM 49 N ARG A 4 -2.573 6.883 6.798 1.00 64.20 N ATOM 50 CA ARG A 4 -2.354 7.906 7.815 1.00 14.45 C ATOM 51 C ARG A 4 -3.602 8.092 8.674 1.00 10.42 C ATOM 52 O ARG A 4 -4.702 8.293 8.156 1.00 74.52 O ATOM 53 CB ARG A 4 -1.969 9.232 7.159 1.00 44.44 C ATOM 54 CG ARG A 4 -1.123 10.128 8.048 1.00 63.42 C ATOM 55 CD ARG A 4 -0.769 11.432 7.350 1.00 25.53 C ATOM 56 NE ARG A 4 -1.923 12.318 7.228 1.00 52.05 N ATOM 57 CZ ARG A 4 -1.967 13.360 6.404 1.00 43.33 C ATOM 58 NH1 ARG A 4 -0.925 13.642 5.633 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 -3.053 14.120 6.350 1.00 70.54 N ATOM 0 H ARG A 4 -3.241 7.145 6.073 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.537 7.577 8.458 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.422 9.027 6.239 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.877 9.766 6.878 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -1.664 10.343 8.970 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.209 9.605 8.329 1.00 63.42 H new ATOM 0 HD2 ARG A 4 0.020 11.938 7.906 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -0.371 11.216 6.358 1.00 25.53 H new ATOM 0 HE ARG A 4 -2.741 12.127 7.807 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -0.089 13.059 5.672 1.00 44.22 H new ATOM 0 HH12 ARG A 4 -0.960 14.442 5.001 1.00 44.22 H new ATOM 0 HH21 ARG A 4 -3.856 13.905 6.941 1.00 70.54 H new ATOM 0 HH22 ARG A 4 -3.085 14.919 5.717 1.00 70.54 H new ATOM 73 N LEU A 5 -3.422 8.026 9.988 1.00 52.22 N ATOM 74 CA LEU A 5 -4.534 8.188 10.920 1.00 0.13 C ATOM 75 C LEU A 5 -4.215 9.249 11.969 1.00 14.10 C ATOM 76 O LEU A 5 -3.197 9.172 12.656 1.00 75.35 O ATOM 77 CB LEU A 5 -4.848 6.856 11.606 1.00 33.21 C ATOM 78 CG LEU A 5 -5.019 5.650 10.682 1.00 3.53 C ATOM 79 CD1 LEU A 5 -4.547 4.379 11.371 1.00 60.14 C ATOM 80 CD2 LEU A 5 -6.472 5.514 10.245 1.00 15.03 C ATOM 0 H LEU A 5 -2.519 7.862 10.433 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.406 8.514 10.353 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -4.048 6.637 12.313 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.762 6.976 12.187 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.406 5.807 9.794 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -4.676 3.531 10.698 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -3.494 4.477 11.633 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -5.132 4.217 12.276 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -6.575 4.650 9.588 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -7.105 5.380 11.122 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.777 6.414 9.712 1.00 15.03 H new ATOM 92 N CYS A 6 -5.093 10.240 12.085 1.00 0.12 N ATOM 93 CA CYS A 6 -4.908 11.317 13.051 1.00 40.12 C ATOM 94 C CYS A 6 -5.992 11.278 14.123 1.00 2.11 C ATOM 95 O CYS A 6 -7.186 11.297 13.816 1.00 22.33 O ATOM 96 CB CYS A 6 -4.921 12.673 12.342 1.00 44.20 C ATOM 97 SG CYS A 6 -3.399 13.043 11.414 1.00 25.04 S ATOM 0 H CYS A 6 -5.940 10.320 11.522 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.941 11.177 13.534 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.768 12.704 11.657 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.081 13.456 13.083 1.00 44.20 H new ATOM 102 N TYR A 7 -5.570 11.227 15.381 1.00 34.44 N ATOM 103 CA TYR A 7 -6.506 11.185 16.500 1.00 74.23 C ATOM 104 C TYR A 7 -5.830 11.631 17.792 1.00 10.40 C ATOM 105 O TYR A 7 -4.682 11.277 18.062 1.00 14.21 O ATOM 106 CB TYR A 7 -7.070 9.773 16.667 1.00 71.33 C ATOM 107 CG TYR A 7 -8.471 9.744 17.235 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.742 9.104 18.438 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.524 10.358 16.567 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.021 9.075 18.959 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.806 10.334 17.083 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.050 9.691 18.277 1.00 34.25 C ATOM 113 OH TYR A 7 -12.324 9.665 18.795 1.00 63.33 O ATOM 0 H TYR A 7 -4.587 11.214 15.652 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.324 11.872 16.283 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.069 9.274 15.698 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.410 9.202 17.320 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -7.939 8.621 18.975 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.338 10.862 15.630 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.214 8.573 19.895 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.613 10.817 16.553 1.00 35.22 H new ATOM 0 HH TYR A 7 -12.931 10.145 18.194 1.00 63.33 H new ATOM 123 N LYS A 8 -6.550 12.412 18.590 1.00 0.00 N ATOM 124 CA LYS A 8 -6.024 12.907 19.857 1.00 65.42 C ATOM 125 C LYS A 8 -4.669 13.580 19.657 1.00 44.30 C ATOM 126 O LYS A 8 -3.759 13.414 20.466 1.00 25.31 O ATOM 127 CB LYS A 8 -5.891 11.759 20.861 1.00 4.21 C ATOM 128 CG LYS A 8 -7.224 11.223 21.351 1.00 21.33 C ATOM 129 CD LYS A 8 -7.047 10.276 22.527 1.00 11.55 C ATOM 130 CE LYS A 8 -6.529 11.007 23.756 1.00 70.03 C ATOM 131 NZ LYS A 8 -6.761 10.226 25.003 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.501 12.716 18.381 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.723 13.645 20.249 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.330 10.947 20.399 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.310 12.102 21.717 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.865 12.054 21.645 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.729 10.703 20.537 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -8.000 9.800 22.760 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -6.352 9.481 22.255 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -5.462 11.200 23.641 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -7.022 11.976 23.837 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -6.394 10.757 25.819 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -7.781 10.063 25.126 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -6.270 9.312 24.936 1.00 42.32 H new ATOM 145 N GLN A 9 -4.548 14.344 18.576 1.00 1.34 N ATOM 146 CA GLN A 9 -3.304 15.044 18.271 1.00 74.15 C ATOM 147 C GLN A 9 -2.170 14.055 18.025 1.00 71.13 C ATOM 148 O GLN A 9 -1.018 14.317 18.374 1.00 45.23 O ATOM 149 CB GLN A 9 -2.934 15.990 19.415 1.00 4.24 C ATOM 150 CG GLN A 9 -4.100 16.830 19.911 1.00 52.22 C ATOM 151 CD GLN A 9 -3.698 17.795 21.008 1.00 65.21 C ATOM 152 OE1 GLN A 9 -3.469 18.979 20.756 1.00 34.42 O ATOM 153 NE2 GLN A 9 -3.609 17.295 22.235 1.00 34.10 N ATOM 0 H GLN A 9 -5.294 14.494 17.897 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.456 15.626 17.362 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.539 15.405 20.246 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.135 16.653 19.083 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.521 17.390 19.076 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.886 16.172 20.281 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -3.808 16.308 22.399 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -3.342 17.898 23.013 1.00 34.10 H new ATOM 162 N ARG A 10 -2.503 12.918 17.425 1.00 51.23 N ATOM 163 CA ARG A 10 -1.511 11.888 17.133 1.00 62.31 C ATOM 164 C ARG A 10 -1.599 11.445 15.676 1.00 14.43 C ATOM 165 O ARG A 10 -2.534 10.743 15.285 1.00 54.53 O ATOM 166 CB ARG A 10 -1.708 10.685 18.056 1.00 3.32 C ATOM 167 CG ARG A 10 -0.542 9.710 18.046 1.00 61.12 C ATOM 168 CD ARG A 10 -0.905 8.413 17.343 1.00 50.21 C ATOM 169 NE ARG A 10 -0.026 7.314 17.732 1.00 45.13 N ATOM 170 CZ ARG A 10 -0.172 6.617 18.852 1.00 71.44 C ATOM 171 NH1 ARG A 10 -1.159 6.901 19.690 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 0.670 5.631 19.137 1.00 0.44 N ATOM 0 H ARG A 10 -3.452 12.685 17.131 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.522 12.312 17.306 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -1.864 11.041 19.074 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.615 10.157 17.761 1.00 3.32 H new ATOM 0 HG2 ARG A 10 0.312 10.168 17.548 1.00 61.12 H new ATOM 0 HG3 ARG A 10 -0.236 9.496 19.070 1.00 61.12 H new ATOM 0 HD2 ARG A 10 -1.937 8.151 17.576 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -0.849 8.558 16.264 1.00 50.21 H new ATOM 0 HE ARG A 10 0.743 7.068 17.108 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -1.809 7.657 19.475 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -1.269 6.363 20.550 1.00 32.22 H new ATOM 0 HH21 ARG A 10 1.431 5.408 18.495 1.00 0.44 H new ATOM 0 HH22 ARG A 10 0.556 5.096 19.998 1.00 0.44 H new ATOM 186 N CYS A 11 -0.622 11.859 14.876 1.00 61.34 N ATOM 187 CA CYS A 11 -0.588 11.505 13.463 1.00 43.11 C ATOM 188 C CYS A 11 0.619 10.624 13.150 1.00 14.45 C ATOM 189 O CYS A 11 1.750 10.953 13.509 1.00 72.23 O ATOM 190 CB CYS A 11 -0.548 12.769 12.601 1.00 52.42 C ATOM 191 SG CYS A 11 -2.054 13.788 12.708 1.00 1.12 S ATOM 0 H CYS A 11 0.157 12.441 15.183 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.494 10.944 13.233 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.309 13.373 12.900 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.389 12.482 11.561 1.00 52.42 H new ATOM 196 N VAL A 12 0.370 9.505 12.480 1.00 32.12 N ATOM 197 CA VAL A 12 1.435 8.578 12.118 1.00 73.24 C ATOM 198 C VAL A 12 1.160 7.924 10.768 1.00 73.53 C ATOM 199 O VAL A 12 0.007 7.755 10.371 1.00 54.13 O ATOM 200 CB VAL A 12 1.609 7.479 13.182 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.277 8.042 14.427 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.266 6.852 13.525 1.00 70.23 C ATOM 0 H VAL A 12 -0.560 9.218 12.176 1.00 32.12 H new ATOM 0 HA VAL A 12 2.354 9.161 12.056 1.00 73.24 H new ATOM 0 HB VAL A 12 2.254 6.701 12.773 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.392 7.251 15.168 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.258 8.439 14.166 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.661 8.840 14.841 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.408 6.077 14.279 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.404 7.618 13.914 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.169 6.411 12.628 1.00 70.23 H new ATOM 212 N THR A 13 2.226 7.557 10.064 1.00 51.23 N ATOM 213 CA THR A 13 2.100 6.923 8.759 1.00 73.02 C ATOM 214 C THR A 13 2.416 5.433 8.838 1.00 34.53 C ATOM 215 O THR A 13 3.578 5.042 8.958 1.00 33.25 O ATOM 216 CB THR A 13 3.033 7.578 7.723 1.00 5.24 C ATOM 217 OG1 THR A 13 3.618 8.765 8.272 1.00 65.53 O ATOM 218 CG2 THR A 13 2.271 7.925 6.453 1.00 35.32 C ATOM 0 H THR A 13 3.188 7.689 10.377 1.00 51.23 H new ATOM 0 HA THR A 13 1.066 7.057 8.442 1.00 73.02 H new ATOM 0 HB THR A 13 3.820 6.866 7.474 1.00 5.24 H new ATOM 0 HG1 THR A 13 4.211 9.175 7.608 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.950 8.386 5.736 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.850 7.017 6.022 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.466 8.621 6.690 1.00 35.32 H new ATOM 226 N TYR A 14 1.377 4.608 8.772 1.00 14.33 N ATOM 227 CA TYR A 14 1.545 3.162 8.838 1.00 14.33 C ATOM 228 C TYR A 14 1.515 2.545 7.444 1.00 72.55 C ATOM 229 O TYR A 14 0.504 2.610 6.744 1.00 14.40 O ATOM 230 CB TYR A 14 0.450 2.540 9.706 1.00 14.24 C ATOM 231 CG TYR A 14 0.828 2.419 11.165 1.00 53.01 C ATOM 232 CD1 TYR A 14 1.813 1.530 11.576 1.00 30.54 C ATOM 233 CD2 TYR A 14 0.200 3.195 12.132 1.00 13.14 C ATOM 234 CE1 TYR A 14 2.163 1.417 12.907 1.00 55.01 C ATOM 235 CE2 TYR A 14 0.543 3.088 13.465 1.00 30.23 C ATOM 236 CZ TYR A 14 1.524 2.198 13.849 1.00 53.44 C ATOM 237 OH TYR A 14 1.869 2.088 15.177 1.00 2.04 O ATOM 0 H TYR A 14 0.410 4.916 8.673 1.00 14.33 H new ATOM 0 HA TYR A 14 2.517 2.955 9.286 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.454 3.143 9.623 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.210 1.550 9.318 1.00 14.24 H new ATOM 0 HD1 TYR A 14 2.314 0.916 10.842 1.00 30.54 H new ATOM 0 HD2 TYR A 14 -0.569 3.893 11.836 1.00 13.14 H new ATOM 0 HE1 TYR A 14 2.932 0.722 13.209 1.00 55.01 H new ATOM 0 HE2 TYR A 14 0.045 3.699 14.204 1.00 30.23 H new ATOM 0 HH TYR A 14 1.326 2.707 15.708 1.00 2.04 H new