USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 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+ 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 ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.213 4.513 3.984 1.00 21.44 N ATOM 26 CA ARG A 3 3.787 5.849 4.090 1.00 45.14 C ATOM 27 C ARG A 3 4.703 5.951 5.307 1.00 20.23 C ATOM 28 O ARG A 3 4.494 5.272 6.312 1.00 23.22 O ATOM 29 CB ARG A 3 2.677 6.898 4.184 1.00 32.32 C ATOM 30 CG ARG A 3 1.735 6.684 5.357 1.00 11.41 C ATOM 31 CD ARG A 3 2.140 7.525 6.557 1.00 21.52 C ATOM 32 NE ARG A 3 1.125 7.505 7.608 1.00 5.50 N ATOM 33 CZ ARG A 3 0.002 8.214 7.557 1.00 63.21 C ATOM 34 NH1 ARG A 3 -0.248 8.992 6.515 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -0.872 8.142 8.553 1.00 41.23 N ATOM 0 HA ARG A 3 4.379 6.036 3.194 1.00 45.14 H new ATOM 0 HB2 ARG A 3 3.129 7.886 4.267 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.100 6.888 3.259 1.00 32.32 H new ATOM 0 HG2 ARG A 3 0.718 6.939 5.059 1.00 11.41 H new ATOM 0 HG3 ARG A 3 1.731 5.630 5.635 1.00 11.41 H new ATOM 0 HD2 ARG A 3 3.084 7.154 6.957 1.00 21.52 H new ATOM 0 HD3 ARG A 3 2.311 8.553 6.238 1.00 21.52 H new ATOM 0 HE ARG A 3 1.287 6.915 8.424 1.00 5.50 H new ATOM 0 HH11 ARG A 3 0.422 9.048 5.748 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -1.111 9.535 6.479 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -0.681 7.543 9.356 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -1.734 8.686 8.515 1.00 41.23 H new ATOM 49 N ARG A 4 5.716 6.804 5.207 1.00 21.00 N ATOM 50 CA ARG A 4 6.665 6.995 6.297 1.00 71.20 C ATOM 51 C ARG A 4 6.287 8.209 7.142 1.00 23.23 C ATOM 52 O ARG A 4 6.281 9.340 6.654 1.00 12.35 O ATOM 53 CB ARG A 4 8.081 7.165 5.746 1.00 52.12 C ATOM 54 CG ARG A 4 9.169 6.724 6.712 1.00 2.45 C ATOM 55 CD ARG A 4 10.469 6.416 5.985 1.00 74.43 C ATOM 56 NE ARG A 4 11.639 6.705 6.811 1.00 35.11 N ATOM 57 CZ ARG A 4 12.886 6.671 6.356 1.00 65.44 C ATOM 58 NH1 ARG A 4 13.124 6.365 5.088 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.898 6.946 7.169 1.00 3.13 N ATOM 0 H ARG A 4 5.901 7.374 4.382 1.00 21.00 H new ATOM 0 HA ARG A 4 6.633 6.109 6.931 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.173 6.593 4.823 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.238 8.213 5.489 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.341 7.507 7.450 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.837 5.840 7.256 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.481 5.366 5.693 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.519 7.002 5.067 1.00 74.43 H new ATOM 0 HE ARG A 4 11.490 6.946 7.791 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.348 6.155 4.460 1.00 3.00 H new ATOM 0 HH12 ARG A 4 14.083 6.340 4.741 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.718 7.184 8.145 1.00 3.13 H new ATOM 0 HH22 ARG A 4 14.856 6.920 6.818 1.00 3.13 H new ATOM 73 N LEU A 5 5.970 7.966 8.408 1.00 74.21 N ATOM 74 CA LEU A 5 5.590 9.039 9.321 1.00 21.02 C ATOM 75 C LEU A 5 6.439 9.003 10.587 1.00 13.34 C ATOM 76 O LEU A 5 6.527 7.975 11.260 1.00 43.32 O ATOM 77 CB LEU A 5 4.108 8.926 9.683 1.00 32.32 C ATOM 78 CG LEU A 5 3.635 9.790 10.852 1.00 24.12 C ATOM 79 CD1 LEU A 5 3.864 11.264 10.552 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.166 9.528 11.150 1.00 23.04 C ATOM 0 H LEU A 5 5.968 7.036 8.826 1.00 74.21 H new ATOM 0 HA LEU A 5 5.763 9.990 8.817 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.519 9.186 8.804 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.890 7.884 9.916 1.00 32.32 H new ATOM 0 HG LEU A 5 4.217 9.524 11.734 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.522 11.864 11.395 1.00 52.03 H new ATOM 0 HD12 LEU A 5 4.927 11.441 10.388 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.308 11.544 9.657 1.00 52.03 H new ATOM 0 HD21 LEU A 5 1.847 10.152 11.985 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.568 9.766 10.270 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.029 8.478 11.409 1.00 23.04 H new ATOM 92 N CYS A 6 7.061 10.133 10.909 1.00 70.23 N ATOM 93 CA CYS A 6 7.902 10.232 12.096 1.00 11.24 C ATOM 94 C CYS A 6 7.274 11.162 13.130 1.00 71.41 C ATOM 95 O CYS A 6 6.954 12.313 12.833 1.00 1.24 O ATOM 96 CB CYS A 6 9.295 10.739 11.718 1.00 44.43 C ATOM 97 SG CYS A 6 10.164 9.690 10.507 1.00 5.11 S ATOM 0 H CYS A 6 6.998 10.993 10.364 1.00 70.23 H new ATOM 0 HA CYS A 6 7.991 9.237 12.533 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.206 11.747 11.312 1.00 44.43 H new ATOM 0 HB3 CYS A 6 9.901 10.812 12.621 1.00 44.43 H new ATOM 102 N TYR A 7 7.100 10.654 14.345 1.00 72.31 N ATOM 103 CA TYR A 7 6.510 11.436 15.424 1.00 41.52 C ATOM 104 C TYR A 7 7.258 11.212 16.735 1.00 24.10 C ATOM 105 O TYR A 7 7.653 10.090 17.054 1.00 1.14 O ATOM 106 CB TYR A 7 5.034 11.072 15.598 1.00 34.42 C ATOM 107 CG TYR A 7 4.151 12.257 15.918 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.122 13.371 15.089 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.344 12.262 17.049 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.318 14.456 15.378 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.536 13.342 17.346 1.00 71.34 C ATOM 112 CZ TYR A 7 2.526 14.436 16.507 1.00 34.11 C ATOM 113 OH TYR A 7 1.722 15.515 16.798 1.00 64.40 O ATOM 0 H TYR A 7 7.360 9.703 14.607 1.00 72.31 H new ATOM 0 HA TYR A 7 6.590 12.490 15.158 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.675 10.599 14.684 1.00 34.42 H new ATOM 0 HB3 TYR A 7 4.942 10.335 16.396 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.739 13.389 14.203 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.349 11.406 17.708 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.309 15.315 14.724 1.00 42.41 H new ATOM 0 HE2 TYR A 7 1.916 13.330 18.230 1.00 71.34 H new ATOM 0 HH TYR A 7 1.228 15.341 17.626 1.00 64.40 H new ATOM 123 N LYS A 8 7.450 12.287 17.490 1.00 12.34 N ATOM 124 CA LYS A 8 8.149 12.211 18.767 1.00 43.21 C ATOM 125 C LYS A 8 9.499 11.517 18.608 1.00 54.23 C ATOM 126 O LYS A 8 9.880 10.688 19.434 1.00 12.21 O ATOM 127 CB LYS A 8 7.297 11.463 19.795 1.00 55.33 C ATOM 128 CG LYS A 8 5.889 12.016 19.935 1.00 31.14 C ATOM 129 CD LYS A 8 5.214 11.507 21.198 1.00 0.33 C ATOM 130 CE LYS A 8 5.515 12.401 22.391 1.00 62.13 C ATOM 131 NZ LYS A 8 4.584 13.561 22.463 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.131 13.223 17.240 1.00 12.34 H new ATOM 0 HA LYS A 8 8.322 13.228 19.119 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.239 10.412 19.511 1.00 55.33 H new ATOM 0 HB3 LYS A 8 7.793 11.504 20.765 1.00 55.33 H new ATOM 0 HG2 LYS A 8 5.925 13.105 19.954 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.297 11.732 19.065 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.136 11.458 21.041 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.552 10.492 21.408 1.00 0.33 H new ATOM 0 HE2 LYS A 8 5.441 11.818 23.309 1.00 62.13 H new ATOM 0 HE3 LYS A 8 6.541 12.762 22.324 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 4.822 14.146 23.289 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 4.672 14.131 21.598 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 3.607 13.217 22.552 1.00 4.24 H new ATOM 145 N GLN A 9 10.214 11.861 17.542 1.00 41.24 N ATOM 146 CA GLN A 9 11.521 11.272 17.278 1.00 21.41 C ATOM 147 C GLN A 9 11.406 9.764 17.075 1.00 23.11 C ATOM 148 O GLN A 9 12.287 9.005 17.478 1.00 75.51 O ATOM 149 CB GLN A 9 12.482 11.572 18.429 1.00 12.21 C ATOM 150 CG GLN A 9 12.451 13.021 18.886 1.00 43.25 C ATOM 151 CD GLN A 9 13.699 13.419 19.649 1.00 4.43 C ATOM 152 OE1 GLN A 9 14.723 13.758 19.055 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.619 13.381 20.974 1.00 52.14 N ATOM 0 H GLN A 9 9.911 12.544 16.848 1.00 41.24 H new ATOM 0 HA GLN A 9 11.914 11.715 16.363 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.236 10.928 19.274 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.496 11.319 18.120 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.339 13.670 18.017 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.577 13.180 19.518 1.00 43.25 H new ATOM 0 HE21 GLN A 9 12.750 13.094 21.424 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.426 13.639 21.541 1.00 52.14 H new ATOM 162 N ARG A 10 10.315 9.338 16.446 1.00 40.52 N ATOM 163 CA ARG A 10 10.085 7.922 16.191 1.00 3.44 C ATOM 164 C ARG A 10 9.454 7.712 14.818 1.00 75.40 C ATOM 165 O ARG A 10 8.357 8.200 14.546 1.00 73.13 O ATOM 166 CB ARG A 10 9.183 7.327 17.274 1.00 15.33 C ATOM 167 CG ARG A 10 8.927 5.838 17.104 1.00 74.13 C ATOM 168 CD ARG A 10 7.801 5.359 18.007 1.00 12.41 C ATOM 169 NE ARG A 10 7.260 4.074 17.571 1.00 12.21 N ATOM 170 CZ ARG A 10 6.288 3.432 18.210 1.00 44.43 C ATOM 171 NH1 ARG A 10 5.754 3.952 19.307 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 5.849 2.267 17.752 1.00 23.33 N ATOM 0 H ARG A 10 9.577 9.954 16.104 1.00 40.52 H new ATOM 0 HA ARG A 10 11.049 7.414 16.210 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.638 7.500 18.249 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.229 7.854 17.270 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.676 5.627 16.064 1.00 74.13 H new ATOM 0 HG3 ARG A 10 9.837 5.283 17.331 1.00 74.13 H new ATOM 0 HD2 ARG A 10 8.169 5.270 19.029 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.004 6.103 18.019 1.00 12.41 H new ATOM 0 HE ARG A 10 7.649 3.647 16.731 1.00 12.21 H new ATOM 0 HH11 ARG A 10 6.089 4.847 19.662 1.00 55.44 H new ATOM 0 HH12 ARG A 10 5.008 3.457 19.795 1.00 55.44 H new ATOM 0 HH21 ARG A 10 6.258 1.864 16.909 1.00 23.33 H new ATOM 0 HH22 ARG A 10 5.103 1.774 18.243 1.00 23.33 H new ATOM 186 N CYS A 11 10.156 6.984 13.956 1.00 0.22 N ATOM 187 CA CYS A 11 9.666 6.710 12.610 1.00 35.35 C ATOM 188 C CYS A 11 9.107 5.293 12.512 1.00 32.42 C ATOM 189 O CYS A 11 9.724 4.337 12.980 1.00 54.35 O ATOM 190 CB CYS A 11 10.789 6.898 11.588 1.00 14.30 C ATOM 191 SG CYS A 11 11.486 8.580 11.550 1.00 34.14 S ATOM 0 H CYS A 11 11.066 6.573 14.165 1.00 0.22 H new ATOM 0 HA CYS A 11 8.863 7.414 12.392 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.588 6.190 11.808 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.409 6.651 10.597 1.00 14.30 H new ATOM 196 N VAL A 12 7.932 5.168 11.901 1.00 41.23 N ATOM 197 CA VAL A 12 7.289 3.869 11.741 1.00 45.12 C ATOM 198 C VAL A 12 6.553 3.782 10.408 1.00 54.44 C ATOM 199 O VAL A 12 6.041 4.781 9.902 1.00 43.40 O ATOM 200 CB VAL A 12 6.294 3.591 12.883 1.00 53.35 C ATOM 201 CG1 VAL A 12 7.037 3.301 14.179 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.341 4.763 13.056 1.00 34.31 C ATOM 0 H VAL A 12 7.407 5.950 11.509 1.00 41.23 H new ATOM 0 HA VAL A 12 8.079 3.119 11.767 1.00 45.12 H new ATOM 0 HB VAL A 12 5.706 2.710 12.624 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.318 3.107 14.975 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.675 2.427 14.045 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.651 4.161 14.447 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.645 4.549 13.867 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.909 5.662 13.293 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.784 4.919 12.132 1.00 34.31 H new ATOM 212 N THR A 13 6.504 2.579 9.844 1.00 61.42 N ATOM 213 CA THR A 13 5.830 2.360 8.570 1.00 14.20 C ATOM 214 C THR A 13 4.360 2.014 8.777 1.00 44.22 C ATOM 215 O THR A 13 4.030 0.929 9.256 1.00 64.42 O ATOM 216 CB THR A 13 6.503 1.232 7.766 1.00 42.14 C ATOM 217 OG1 THR A 13 7.893 1.150 8.105 1.00 63.43 O ATOM 218 CG2 THR A 13 6.355 1.469 6.271 1.00 14.03 C ATOM 0 H THR A 13 6.923 1.742 10.249 1.00 61.42 H new ATOM 0 HA THR A 13 5.905 3.291 8.009 1.00 14.20 H new ATOM 0 HB THR A 13 6.011 0.293 8.019 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.313 0.429 7.591 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.838 0.659 5.725 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.297 1.502 6.011 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.823 2.416 6.005 1.00 14.03 H new