USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ALA A 3 13.439 5.571 12.944 1.00 42.44 N ATOM 23 CA ALA A 3 12.710 4.388 12.504 1.00 2.31 C ATOM 24 C ALA A 3 12.734 4.262 10.985 1.00 64.54 C ATOM 25 O ALA A 3 12.364 3.226 10.434 1.00 73.43 O ATOM 26 CB ALA A 3 11.276 4.435 13.009 1.00 74.50 C ATOM 0 HA ALA A 3 13.203 3.511 12.923 1.00 2.31 H new ATOM 0 HB1 ALA A 3 10.743 3.546 12.673 1.00 74.50 H new ATOM 0 HB2 ALA A 3 11.275 4.469 14.098 1.00 74.50 H new ATOM 0 HB3 ALA A 3 10.781 5.324 12.618 1.00 74.50 H new ATOM 32 N GLU A 4 13.172 5.322 10.314 1.00 44.33 N ATOM 33 CA GLU A 4 13.243 5.329 8.857 1.00 32.42 C ATOM 34 C GLU A 4 14.664 5.043 8.380 1.00 73.20 C ATOM 35 O GLU A 4 14.874 4.606 7.249 1.00 72.30 O ATOM 36 CB GLU A 4 12.770 6.676 8.307 1.00 34.24 C ATOM 37 CG GLU A 4 13.889 7.689 8.132 1.00 73.50 C ATOM 38 CD GLU A 4 13.423 8.961 7.451 1.00 72.30 C ATOM 39 OE1 GLU A 4 12.355 9.482 7.836 1.00 3.32 O ATOM 40 OE2 GLU A 4 14.125 9.434 6.533 1.00 13.54 O ATOM 0 H GLU A 4 13.483 6.187 10.756 1.00 44.33 H new ATOM 0 HA GLU A 4 12.588 4.542 8.484 1.00 32.42 H new ATOM 0 HB2 GLU A 4 12.283 6.515 7.345 1.00 34.24 H new ATOM 0 HB3 GLU A 4 12.019 7.090 8.979 1.00 34.24 H new ATOM 0 HG2 GLU A 4 14.306 7.936 9.108 1.00 73.50 H new ATOM 0 HG3 GLU A 4 14.692 7.241 7.546 1.00 73.50 H new ATOM 47 N ALA A 5 15.636 5.294 9.251 1.00 72.32 N ATOM 48 CA ALA A 5 17.036 5.063 8.920 1.00 64.52 C ATOM 49 C ALA A 5 17.471 3.658 9.324 1.00 63.10 C ATOM 50 O ALA A 5 18.437 3.117 8.785 1.00 43.42 O ATOM 51 CB ALA A 5 17.917 6.104 9.594 1.00 51.20 C ATOM 0 H ALA A 5 15.479 5.657 10.191 1.00 72.32 H new ATOM 0 HA ALA A 5 17.148 5.153 7.840 1.00 64.52 H new ATOM 0 HB1 ALA A 5 18.960 5.919 9.338 1.00 51.20 H new ATOM 0 HB2 ALA A 5 17.631 7.099 9.253 1.00 51.20 H new ATOM 0 HB3 ALA A 5 17.792 6.041 10.675 1.00 51.20 H new ATOM 57 N TYR A 6 16.753 3.072 10.276 1.00 43.41 N ATOM 58 CA TYR A 6 17.067 1.731 10.754 1.00 4.45 C ATOM 59 C TYR A 6 16.401 0.672 9.883 1.00 72.35 C ATOM 60 O TYR A 6 17.064 -0.017 9.108 1.00 74.41 O ATOM 61 CB TYR A 6 16.619 1.568 12.208 1.00 61.13 C ATOM 62 CG TYR A 6 16.277 0.143 12.579 1.00 21.32 C ATOM 63 CD1 TYR A 6 17.272 -0.818 12.717 1.00 11.44 C ATOM 64 CD2 TYR A 6 14.960 -0.244 12.791 1.00 55.02 C ATOM 65 CE1 TYR A 6 16.964 -2.121 13.056 1.00 62.21 C ATOM 66 CE2 TYR A 6 14.643 -1.545 13.131 1.00 12.21 C ATOM 67 CZ TYR A 6 15.648 -2.480 13.262 1.00 4.32 C ATOM 68 OH TYR A 6 15.337 -3.777 13.600 1.00 53.14 O ATOM 0 H TYR A 6 15.950 3.505 10.732 1.00 43.41 H new ATOM 0 HA TYR A 6 18.147 1.595 10.696 1.00 4.45 H new ATOM 0 HB2 TYR A 6 17.411 1.926 12.866 1.00 61.13 H new ATOM 0 HB3 TYR A 6 15.748 2.200 12.384 1.00 61.13 H new ATOM 0 HD1 TYR A 6 18.303 -0.541 12.556 1.00 11.44 H new ATOM 0 HD2 TYR A 6 14.170 0.485 12.688 1.00 55.02 H new ATOM 0 HE1 TYR A 6 17.749 -2.855 13.159 1.00 62.21 H new ATOM 0 HE2 TYR A 6 13.614 -1.828 13.293 1.00 12.21 H new ATOM 0 HH TYR A 6 14.367 -3.863 13.710 1.00 53.14 H new ATOM 78 N ALA A 7 15.084 0.549 10.015 1.00 21.40 N ATOM 79 CA ALA A 7 14.326 -0.424 9.238 1.00 31.23 C ATOM 80 C ALA A 7 14.750 -0.408 7.774 1.00 63.33 C ATOM 81 O ALA A 7 14.778 -1.447 7.113 1.00 53.21 O ATOM 82 CB ALA A 7 12.834 -0.150 9.361 1.00 63.04 C ATOM 0 H ALA A 7 14.520 1.111 10.653 1.00 21.40 H new ATOM 0 HA ALA A 7 14.537 -1.416 9.639 1.00 31.23 H new ATOM 0 HB1 ALA A 7 12.280 -0.884 8.776 1.00 63.04 H new ATOM 0 HB2 ALA A 7 12.536 -0.220 10.407 1.00 63.04 H new ATOM 0 HB3 ALA A 7 12.616 0.851 8.988 1.00 63.04 H new ATOM 88 N LYS A 8 15.080 0.777 7.271 1.00 24.41 N ATOM 89 CA LYS A 8 15.504 0.929 5.884 1.00 23.24 C ATOM 90 C LYS A 8 16.506 -0.156 5.499 1.00 14.44 C ATOM 91 O LYS A 8 16.241 -0.974 4.618 1.00 13.43 O ATOM 92 CB LYS A 8 16.125 2.311 5.668 1.00 72.10 C ATOM 93 CG LYS A 8 16.830 2.458 4.331 1.00 50.42 C ATOM 94 CD LYS A 8 16.585 3.828 3.719 1.00 21.33 C ATOM 95 CE LYS A 8 17.627 4.160 2.662 1.00 53.30 C ATOM 96 NZ LYS A 8 17.467 5.547 2.143 1.00 74.35 N ATOM 0 H LYS A 8 15.062 1.647 7.804 1.00 24.41 H new ATOM 0 HA LYS A 8 14.624 0.829 5.248 1.00 23.24 H new ATOM 0 HB2 LYS A 8 15.343 3.067 5.742 1.00 72.10 H new ATOM 0 HB3 LYS A 8 16.837 2.509 6.469 1.00 72.10 H new ATOM 0 HG2 LYS A 8 17.901 2.304 4.464 1.00 50.42 H new ATOM 0 HG3 LYS A 8 16.480 1.685 3.647 1.00 50.42 H new ATOM 0 HD2 LYS A 8 15.591 3.856 3.273 1.00 21.33 H new ATOM 0 HD3 LYS A 8 16.605 4.586 4.502 1.00 21.33 H new ATOM 0 HE2 LYS A 8 18.624 4.043 3.086 1.00 53.30 H new ATOM 0 HE3 LYS A 8 17.546 3.452 1.837 1.00 53.30 H new ATOM 0 HZ1 LYS A 8 18.195 5.735 1.425 1.00 74.35 H new ATOM 0 HZ2 LYS A 8 16.525 5.651 1.716 1.00 74.35 H new ATOM 0 HZ3 LYS A 8 17.569 6.224 2.925 1.00 74.35 H new ATOM 110 N ARG A 9 17.655 -0.157 6.166 1.00 43.40 N ATOM 111 CA ARG A 9 18.696 -1.141 5.893 1.00 13.13 C ATOM 112 C ARG A 9 18.159 -2.560 6.060 1.00 41.50 C ATOM 113 O ARG A 9 18.188 -3.359 5.123 1.00 2.55 O ATOM 114 CB ARG A 9 19.890 -0.923 6.824 1.00 30.22 C ATOM 115 CG ARG A 9 20.038 0.513 7.299 1.00 44.01 C ATOM 116 CD ARG A 9 21.501 0.904 7.442 1.00 50.35 C ATOM 117 NE ARG A 9 21.836 2.073 6.633 1.00 2.51 N ATOM 118 CZ ARG A 9 22.937 2.796 6.807 1.00 1.11 C ATOM 119 NH1 ARG A 9 23.805 2.471 7.755 1.00 34.25 N ATOM 120 NH2 ARG A 9 23.172 3.846 6.031 1.00 3.41 N ATOM 0 H ARG A 9 17.889 0.512 6.899 1.00 43.40 H new ATOM 0 HA ARG A 9 19.021 -1.013 4.861 1.00 13.13 H new ATOM 0 HB2 ARG A 9 19.787 -1.575 7.692 1.00 30.22 H new ATOM 0 HB3 ARG A 9 20.802 -1.222 6.307 1.00 30.22 H new ATOM 0 HG2 ARG A 9 19.548 1.183 6.593 1.00 44.01 H new ATOM 0 HG3 ARG A 9 19.532 0.635 8.257 1.00 44.01 H new ATOM 0 HD2 ARG A 9 21.720 1.113 8.489 1.00 50.35 H new ATOM 0 HD3 ARG A 9 22.131 0.065 7.146 1.00 50.35 H new ATOM 0 HE ARG A 9 21.189 2.349 5.894 1.00 2.51 H new ATOM 0 HH11 ARG A 9 23.628 1.664 8.353 1.00 34.25 H new ATOM 0 HH12 ARG A 9 24.649 3.028 7.886 1.00 34.25 H new ATOM 0 HH21 ARG A 9 22.507 4.099 5.300 1.00 3.41 H new ATOM 0 HH22 ARG A 9 24.018 4.400 6.165 1.00 3.41 H new ATOM 134 N ILE A 10 17.671 -2.865 7.257 1.00 13.14 N ATOM 135 CA ILE A 10 17.127 -4.186 7.546 1.00 65.31 C ATOM 136 C ILE A 10 16.396 -4.756 6.335 1.00 31.34 C ATOM 137 O ILE A 10 16.867 -5.699 5.700 1.00 31.00 O ATOM 138 CB ILE A 10 16.161 -4.148 8.745 1.00 61.34 C ATOM 139 CG1 ILE A 10 16.624 -3.109 9.768 1.00 72.02 C ATOM 140 CG2 ILE A 10 16.060 -5.524 9.387 1.00 11.41 C ATOM 141 CD1 ILE A 10 18.099 -3.194 10.091 1.00 62.14 C ATOM 0 H ILE A 10 17.641 -2.215 8.043 1.00 13.14 H new ATOM 0 HA ILE A 10 17.972 -4.828 7.793 1.00 65.31 H new ATOM 0 HB ILE A 10 15.172 -3.862 8.387 1.00 61.34 H new ATOM 0 HG12 ILE A 10 16.401 -2.112 9.388 1.00 72.02 H new ATOM 0 HG13 ILE A 10 16.051 -3.235 10.687 1.00 72.02 H new ATOM 0 HG21 ILE A 10 15.374 -5.481 10.233 1.00 11.41 H new ATOM 0 HG22 ILE A 10 15.689 -6.241 8.655 1.00 11.41 H new ATOM 0 HG23 ILE A 10 17.045 -5.837 9.734 1.00 11.41 H new ATOM 0 HD11 ILE A 10 18.356 -2.428 10.823 1.00 62.14 H new ATOM 0 HD12 ILE A 10 18.325 -4.178 10.501 1.00 62.14 H new ATOM 0 HD13 ILE A 10 18.680 -3.037 9.182 1.00 62.14 H new ATOM 153 N ALA A 11 15.242 -4.176 6.021 1.00 22.20 N ATOM 154 CA ALA A 11 14.447 -4.624 4.884 1.00 1.42 C ATOM 155 C ALA A 11 15.340 -5.063 3.729 1.00 50.44 C ATOM 156 O ALA A 11 15.124 -6.117 3.132 1.00 53.44 O ATOM 157 CB ALA A 11 13.502 -3.519 4.434 1.00 64.33 C ATOM 0 H ALA A 11 14.837 -3.395 6.538 1.00 22.20 H new ATOM 0 HA ALA A 11 13.858 -5.485 5.200 1.00 1.42 H new ATOM 0 HB1 ALA A 11 12.914 -3.867 3.584 1.00 64.33 H new ATOM 0 HB2 ALA A 11 12.834 -3.255 5.254 1.00 64.33 H new ATOM 0 HB3 ALA A 11 14.080 -2.643 4.141 1.00 64.33 H new ATOM 163 N GLU A 12 16.343 -4.247 3.419 1.00 51.14 N ATOM 164 CA GLU A 12 17.267 -4.552 2.333 1.00 40.03 C ATOM 165 C GLU A 12 18.034 -5.841 2.616 1.00 15.44 C ATOM 166 O GLU A 12 17.914 -6.821 1.882 1.00 12.13 O ATOM 167 CB GLU A 12 18.249 -3.396 2.129 1.00 74.12 C ATOM 168 CG GLU A 12 17.927 -2.530 0.922 1.00 24.50 C ATOM 169 CD GLU A 12 19.166 -1.919 0.296 1.00 21.32 C ATOM 170 OE1 GLU A 12 20.183 -1.783 1.008 1.00 45.54 O ATOM 171 OE2 GLU A 12 19.118 -1.578 -0.904 1.00 2.42 O ATOM 0 H GLU A 12 16.536 -3.371 3.904 1.00 51.14 H new ATOM 0 HA GLU A 12 16.684 -4.689 1.422 1.00 40.03 H new ATOM 0 HB2 GLU A 12 18.253 -2.772 3.023 1.00 74.12 H new ATOM 0 HB3 GLU A 12 19.255 -3.800 2.018 1.00 74.12 H new ATOM 0 HG2 GLU A 12 17.406 -3.131 0.177 1.00 24.50 H new ATOM 0 HG3 GLU A 12 17.246 -1.734 1.222 1.00 24.50 H new ATOM 178 N ALA A 13 18.821 -5.830 3.687 1.00 45.04 N ATOM 179 CA ALA A 13 19.607 -6.997 4.069 1.00 75.11 C ATOM 180 C ALA A 13 18.721 -8.229 4.220 1.00 14.03 C ATOM 181 O ALA A 13 19.208 -9.359 4.217 1.00 35.24 O ATOM 182 CB ALA A 13 20.361 -6.725 5.362 1.00 63.13 C ATOM 0 H ALA A 13 18.931 -5.026 4.305 1.00 45.04 H new ATOM 0 HA ALA A 13 20.328 -7.195 3.276 1.00 75.11 H new ATOM 0 HB1 ALA A 13 20.944 -7.605 5.635 1.00 63.13 H new ATOM 0 HB2 ALA A 13 21.030 -5.876 5.221 1.00 63.13 H new ATOM 0 HB3 ALA A 13 19.650 -6.499 6.157 1.00 63.13 H new ATOM 188 N MET A 14 17.418 -8.002 4.353 1.00 32.53 N ATOM 189 CA MET A 14 16.464 -9.095 4.506 1.00 62.34 C ATOM 190 C MET A 14 15.794 -9.421 3.175 1.00 61.43 C ATOM 191 O MET A 14 14.670 -9.921 3.141 1.00 11.13 O ATOM 192 CB MET A 14 15.405 -8.734 5.549 1.00 73.45 C ATOM 193 CG MET A 14 15.937 -8.711 6.972 1.00 34.23 C ATOM 194 SD MET A 14 14.964 -9.735 8.094 1.00 65.23 S ATOM 195 CE MET A 14 15.565 -11.368 7.668 1.00 50.13 C ATOM 0 H MET A 14 16.999 -7.072 4.358 1.00 32.53 H new ATOM 0 HA MET A 14 17.010 -9.976 4.844 1.00 62.34 H new ATOM 0 HB2 MET A 14 14.990 -7.755 5.309 1.00 73.45 H new ATOM 0 HB3 MET A 14 14.587 -9.451 5.487 1.00 73.45 H new ATOM 0 HG2 MET A 14 16.971 -9.057 6.975 1.00 34.23 H new ATOM 0 HG3 MET A 14 15.943 -7.684 7.337 1.00 34.23 H new ATOM 0 HE1 MET A 14 15.057 -12.114 8.279 1.00 50.13 H new ATOM 0 HE2 MET A 14 15.366 -11.565 6.615 1.00 50.13 H new ATOM 0 HE3 MET A 14 16.638 -11.420 7.851 1.00 50.13 H new