USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -166:sc= 0 (180deg=-0.174) USER MOD ----------------------------------------------------------------- ATOM 22 N ALA A 3 13.125 5.900 12.421 1.00 42.51 N ATOM 23 CA ALA A 3 12.689 4.591 11.954 1.00 73.34 C ATOM 24 C ALA A 3 12.964 4.420 10.463 1.00 34.14 C ATOM 25 O ALA A 3 12.774 3.338 9.909 1.00 52.15 O ATOM 26 CB ALA A 3 11.209 4.393 12.245 1.00 34.43 C ATOM 0 HA ALA A 3 13.259 3.833 12.491 1.00 73.34 H new ATOM 0 HB1 ALA A 3 10.897 3.411 11.891 1.00 34.43 H new ATOM 0 HB2 ALA A 3 11.037 4.463 13.319 1.00 34.43 H new ATOM 0 HB3 ALA A 3 10.631 5.163 11.734 1.00 34.43 H new ATOM 32 N GLU A 4 13.411 5.495 9.822 1.00 71.23 N ATOM 33 CA GLU A 4 13.710 5.463 8.395 1.00 70.51 C ATOM 34 C GLU A 4 15.176 5.115 8.154 1.00 3.31 C ATOM 35 O GLU A 4 15.548 4.663 7.072 1.00 44.43 O ATOM 36 CB GLU A 4 13.382 6.811 7.752 1.00 54.53 C ATOM 37 CG GLU A 4 11.989 7.321 8.083 1.00 2.14 C ATOM 38 CD GLU A 4 11.097 7.418 6.861 1.00 33.53 C ATOM 39 OE1 GLU A 4 10.657 6.360 6.364 1.00 60.33 O ATOM 40 OE2 GLU A 4 10.838 8.550 6.402 1.00 22.45 O ATOM 0 H GLU A 4 13.574 6.398 10.267 1.00 71.23 H new ATOM 0 HA GLU A 4 13.091 4.691 7.938 1.00 70.51 H new ATOM 0 HB2 GLU A 4 14.116 7.548 8.078 1.00 54.53 H new ATOM 0 HB3 GLU A 4 13.479 6.721 6.670 1.00 54.53 H new ATOM 0 HG2 GLU A 4 11.527 6.657 8.813 1.00 2.14 H new ATOM 0 HG3 GLU A 4 12.067 8.303 8.550 1.00 2.14 H new ATOM 47 N ALA A 5 16.004 5.331 9.171 1.00 30.23 N ATOM 48 CA ALA A 5 17.429 5.040 9.072 1.00 72.33 C ATOM 49 C ALA A 5 17.741 3.641 9.592 1.00 70.44 C ATOM 50 O ALA A 5 18.769 3.056 9.249 1.00 31.42 O ATOM 51 CB ALA A 5 18.235 6.080 9.835 1.00 54.52 C ATOM 0 H ALA A 5 15.712 5.707 10.073 1.00 30.23 H new ATOM 0 HA ALA A 5 17.710 5.079 8.020 1.00 72.33 H new ATOM 0 HB1 ALA A 5 19.297 5.850 9.752 1.00 54.52 H new ATOM 0 HB2 ALA A 5 18.044 7.068 9.416 1.00 54.52 H new ATOM 0 HB3 ALA A 5 17.942 6.069 10.885 1.00 54.52 H new ATOM 57 N TYR A 6 16.849 3.110 10.420 1.00 33.12 N ATOM 58 CA TYR A 6 17.031 1.780 10.990 1.00 50.20 C ATOM 59 C TYR A 6 16.476 0.707 10.058 1.00 44.33 C ATOM 60 O TYR A 6 17.230 -0.057 9.455 1.00 34.14 O ATOM 61 CB TYR A 6 16.347 1.689 12.355 1.00 55.02 C ATOM 62 CG TYR A 6 15.894 0.292 12.713 1.00 33.40 C ATOM 63 CD1 TYR A 6 16.815 -0.697 13.036 1.00 73.35 C ATOM 64 CD2 TYR A 6 14.544 -0.039 12.730 1.00 62.41 C ATOM 65 CE1 TYR A 6 16.405 -1.975 13.363 1.00 63.54 C ATOM 66 CE2 TYR A 6 14.126 -1.315 13.057 1.00 14.42 C ATOM 67 CZ TYR A 6 15.060 -2.279 13.372 1.00 31.23 C ATOM 68 OH TYR A 6 14.648 -3.551 13.699 1.00 51.11 O ATOM 0 H TYR A 6 15.992 3.580 10.712 1.00 33.12 H new ATOM 0 HA TYR A 6 18.100 1.609 11.115 1.00 50.20 H new ATOM 0 HB2 TYR A 6 17.035 2.046 13.121 1.00 55.02 H new ATOM 0 HB3 TYR A 6 15.484 2.355 12.365 1.00 55.02 H new ATOM 0 HD1 TYR A 6 17.869 -0.463 13.031 1.00 73.35 H new ATOM 0 HD2 TYR A 6 13.810 0.714 12.484 1.00 62.41 H new ATOM 0 HE1 TYR A 6 17.134 -2.732 13.610 1.00 63.54 H new ATOM 0 HE2 TYR A 6 13.073 -1.556 13.066 1.00 14.42 H new ATOM 0 HH TYR A 6 13.670 -3.598 13.659 1.00 51.11 H new ATOM 78 N ALA A 7 15.153 0.658 9.944 1.00 22.01 N ATOM 79 CA ALA A 7 14.496 -0.318 9.084 1.00 62.21 C ATOM 80 C ALA A 7 15.202 -0.426 7.737 1.00 43.14 C ATOM 81 O ALA A 7 15.427 -1.524 7.228 1.00 61.24 O ATOM 82 CB ALA A 7 13.033 0.051 8.887 1.00 5.43 C ATOM 0 H ALA A 7 14.515 1.283 10.437 1.00 22.01 H new ATOM 0 HA ALA A 7 14.551 -1.291 9.573 1.00 62.21 H new ATOM 0 HB1 ALA A 7 12.555 -0.687 8.243 1.00 5.43 H new ATOM 0 HB2 ALA A 7 12.529 0.069 9.853 1.00 5.43 H new ATOM 0 HB3 ALA A 7 12.965 1.035 8.424 1.00 5.43 H new ATOM 88 N LYS A 8 15.550 0.721 7.163 1.00 73.14 N ATOM 89 CA LYS A 8 16.231 0.757 5.874 1.00 20.40 C ATOM 90 C LYS A 8 17.172 -0.434 5.723 1.00 60.30 C ATOM 91 O LYS A 8 17.061 -1.208 4.772 1.00 31.41 O ATOM 92 CB LYS A 8 17.016 2.062 5.725 1.00 55.13 C ATOM 93 CG LYS A 8 16.748 2.787 4.417 1.00 74.51 C ATOM 94 CD LYS A 8 17.172 4.244 4.489 1.00 25.43 C ATOM 95 CE LYS A 8 16.040 5.175 4.085 1.00 1.10 C ATOM 96 NZ LYS A 8 16.533 6.336 3.293 1.00 73.11 N ATOM 0 H LYS A 8 15.371 1.639 7.571 1.00 73.14 H new ATOM 0 HA LYS A 8 15.475 0.703 5.090 1.00 20.40 H new ATOM 0 HB2 LYS A 8 16.766 2.723 6.555 1.00 55.13 H new ATOM 0 HB3 LYS A 8 18.082 1.846 5.799 1.00 55.13 H new ATOM 0 HG2 LYS A 8 17.285 2.291 3.608 1.00 74.51 H new ATOM 0 HG3 LYS A 8 15.686 2.728 4.178 1.00 74.51 H new ATOM 0 HD2 LYS A 8 17.494 4.480 5.503 1.00 25.43 H new ATOM 0 HD3 LYS A 8 18.029 4.407 3.836 1.00 25.43 H new ATOM 0 HE2 LYS A 8 15.306 4.621 3.500 1.00 1.10 H new ATOM 0 HE3 LYS A 8 15.530 5.535 4.978 1.00 1.10 H new ATOM 0 HZ1 LYS A 8 15.731 6.947 3.037 1.00 73.11 H new ATOM 0 HZ2 LYS A 8 17.215 6.879 3.861 1.00 73.11 H new ATOM 0 HZ3 LYS A 8 16.998 5.994 2.428 1.00 73.11 H new ATOM 110 N ARG A 9 18.097 -0.576 6.667 1.00 13.40 N ATOM 111 CA ARG A 9 19.056 -1.673 6.638 1.00 5.44 C ATOM 112 C ARG A 9 18.355 -3.014 6.835 1.00 4.44 C ATOM 113 O ARG A 9 18.322 -3.847 5.929 1.00 3.33 O ATOM 114 CB ARG A 9 20.120 -1.477 7.721 1.00 55.11 C ATOM 115 CG ARG A 9 21.197 -0.475 7.342 1.00 44.52 C ATOM 116 CD ARG A 9 22.360 -1.149 6.631 1.00 61.12 C ATOM 117 NE ARG A 9 23.280 -0.179 6.044 1.00 2.50 N ATOM 118 CZ ARG A 9 23.101 0.376 4.850 1.00 33.32 C ATOM 119 NH1 ARG A 9 22.041 0.057 4.120 1.00 13.24 N ATOM 120 NH2 ARG A 9 23.983 1.251 4.384 1.00 15.15 N ATOM 0 H ARG A 9 18.202 0.055 7.461 1.00 13.40 H new ATOM 0 HA ARG A 9 19.538 -1.675 5.660 1.00 5.44 H new ATOM 0 HB2 ARG A 9 19.635 -1.146 8.639 1.00 55.11 H new ATOM 0 HB3 ARG A 9 20.589 -2.437 7.936 1.00 55.11 H new ATOM 0 HG2 ARG A 9 20.770 0.293 6.697 1.00 44.52 H new ATOM 0 HG3 ARG A 9 21.559 0.028 8.239 1.00 44.52 H new ATOM 0 HD2 ARG A 9 22.900 -1.779 7.337 1.00 61.12 H new ATOM 0 HD3 ARG A 9 21.976 -1.804 5.849 1.00 61.12 H new ATOM 0 HE ARG A 9 24.106 0.087 6.580 1.00 2.50 H new ATOM 0 HH11 ARG A 9 21.361 -0.616 4.475 1.00 13.24 H new ATOM 0 HH12 ARG A 9 21.905 0.484 3.204 1.00 13.24 H new ATOM 0 HH21 ARG A 9 24.800 1.498 4.943 1.00 15.15 H new ATOM 0 HH22 ARG A 9 23.844 1.676 3.467 1.00 15.15 H new ATOM 134 N ILE A 10 17.797 -3.214 8.024 1.00 24.44 N ATOM 135 CA ILE A 10 17.097 -4.453 8.340 1.00 60.34 C ATOM 136 C ILE A 10 16.382 -5.008 7.112 1.00 24.31 C ATOM 137 O ILE A 10 16.786 -6.029 6.555 1.00 14.02 O ATOM 138 CB ILE A 10 16.070 -4.248 9.468 1.00 12.25 C ATOM 139 CG1 ILE A 10 16.580 -3.209 10.469 1.00 23.24 C ATOM 140 CG2 ILE A 10 15.780 -5.568 10.168 1.00 41.43 C ATOM 141 CD1 ILE A 10 18.011 -3.441 10.904 1.00 52.34 C ATOM 0 H ILE A 10 17.816 -2.534 8.784 1.00 24.44 H new ATOM 0 HA ILE A 10 17.852 -5.166 8.672 1.00 60.34 H new ATOM 0 HB ILE A 10 15.142 -3.880 9.031 1.00 12.25 H new ATOM 0 HG12 ILE A 10 16.500 -2.217 10.024 1.00 23.24 H new ATOM 0 HG13 ILE A 10 15.936 -3.216 11.348 1.00 23.24 H new ATOM 0 HG21 ILE A 10 15.052 -5.406 10.963 1.00 41.43 H new ATOM 0 HG22 ILE A 10 15.378 -6.281 9.448 1.00 41.43 H new ATOM 0 HG23 ILE A 10 16.702 -5.964 10.595 1.00 41.43 H new ATOM 0 HD11 ILE A 10 18.306 -2.667 11.613 1.00 52.34 H new ATOM 0 HD12 ILE A 10 18.093 -4.419 11.379 1.00 52.34 H new ATOM 0 HD13 ILE A 10 18.666 -3.404 10.034 1.00 52.34 H new ATOM 153 N ALA A 11 15.320 -4.328 6.695 1.00 50.24 N ATOM 154 CA ALA A 11 14.551 -4.750 5.531 1.00 62.45 C ATOM 155 C ALA A 11 15.457 -5.362 4.467 1.00 31.11 C ATOM 156 O ALA A 11 15.163 -6.428 3.927 1.00 14.03 O ATOM 157 CB ALA A 11 13.777 -3.574 4.954 1.00 31.32 C ATOM 0 H ALA A 11 14.972 -3.482 7.146 1.00 50.24 H new ATOM 0 HA ALA A 11 13.843 -5.514 5.852 1.00 62.45 H new ATOM 0 HB1 ALA A 11 13.207 -3.904 4.085 1.00 31.32 H new ATOM 0 HB2 ALA A 11 13.094 -3.183 5.708 1.00 31.32 H new ATOM 0 HB3 ALA A 11 14.474 -2.791 4.655 1.00 31.32 H new ATOM 163 N GLU A 12 16.559 -4.680 4.171 1.00 53.32 N ATOM 164 CA GLU A 12 17.506 -5.157 3.170 1.00 11.21 C ATOM 165 C GLU A 12 18.109 -6.495 3.586 1.00 31.51 C ATOM 166 O GLU A 12 17.924 -7.508 2.911 1.00 2.14 O ATOM 167 CB GLU A 12 18.618 -4.128 2.957 1.00 24.02 C ATOM 168 CG GLU A 12 18.466 -3.322 1.678 1.00 33.21 C ATOM 169 CD GLU A 12 19.798 -2.890 1.098 1.00 25.12 C ATOM 170 OE1 GLU A 12 20.524 -3.756 0.567 1.00 72.53 O ATOM 171 OE2 GLU A 12 20.116 -1.685 1.176 1.00 53.40 O ATOM 0 H GLU A 12 16.818 -3.796 4.610 1.00 53.32 H new ATOM 0 HA GLU A 12 16.966 -5.297 2.233 1.00 11.21 H new ATOM 0 HB2 GLU A 12 18.637 -3.445 3.806 1.00 24.02 H new ATOM 0 HB3 GLU A 12 19.579 -4.642 2.940 1.00 24.02 H new ATOM 0 HG2 GLU A 12 17.929 -3.917 0.940 1.00 33.21 H new ATOM 0 HG3 GLU A 12 17.859 -2.440 1.879 1.00 33.21 H new ATOM 178 N ALA A 13 18.831 -6.491 4.702 1.00 60.22 N ATOM 179 CA ALA A 13 19.460 -7.704 5.209 1.00 21.22 C ATOM 180 C ALA A 13 18.523 -8.901 5.088 1.00 14.22 C ATOM 181 O ALA A 13 18.964 -10.026 4.856 1.00 51.34 O ATOM 182 CB ALA A 13 19.888 -7.511 6.656 1.00 3.04 C ATOM 0 H ALA A 13 18.995 -5.661 5.272 1.00 60.22 H new ATOM 0 HA ALA A 13 20.344 -7.905 4.603 1.00 21.22 H new ATOM 0 HB1 ALA A 13 20.356 -8.425 7.022 1.00 3.04 H new ATOM 0 HB2 ALA A 13 20.600 -6.688 6.718 1.00 3.04 H new ATOM 0 HB3 ALA A 13 19.015 -7.281 7.266 1.00 3.04 H new ATOM 188 N MET A 14 17.227 -8.650 5.248 1.00 23.22 N ATOM 189 CA MET A 14 16.228 -9.708 5.156 1.00 33.11 C ATOM 190 C MET A 14 15.744 -9.875 3.719 1.00 31.22 C ATOM 191 O MET A 14 14.582 -10.203 3.480 1.00 41.22 O ATOM 192 CB MET A 14 15.042 -9.400 6.073 1.00 24.31 C ATOM 193 CG MET A 14 15.440 -9.164 7.521 1.00 13.22 C ATOM 194 SD MET A 14 14.098 -9.510 8.675 1.00 51.41 S ATOM 195 CE MET A 14 12.807 -8.455 8.019 1.00 61.41 C ATOM 0 H MET A 14 16.845 -7.724 5.442 1.00 23.22 H new ATOM 0 HA MET A 14 16.693 -10.641 5.475 1.00 33.11 H new ATOM 0 HB2 MET A 14 14.523 -8.517 5.699 1.00 24.31 H new ATOM 0 HB3 MET A 14 14.335 -10.228 6.029 1.00 24.31 H new ATOM 0 HG2 MET A 14 16.296 -9.793 7.766 1.00 13.22 H new ATOM 0 HG3 MET A 14 15.760 -8.129 7.642 1.00 13.22 H new ATOM 0 HE1 MET A 14 12.005 -8.363 8.752 1.00 61.41 H new ATOM 0 HE2 MET A 14 13.218 -7.468 7.804 1.00 61.41 H new ATOM 0 HE3 MET A 14 12.412 -8.891 7.102 1.00 61.41 H new