USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 121 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 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.99 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= -0.0456 (180deg=-0.143) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 2.361 -6.998 1.067 1.00 0.00 N ATOM 14 CA ILE A 2 3.132 -7.698 0.047 1.00 0.00 C ATOM 15 C ILE A 2 4.628 -7.598 0.324 1.00 0.00 C ATOM 16 O ILE A 2 5.378 -8.543 0.083 1.00 0.00 O ATOM 17 CB ILE A 2 2.843 -7.139 -1.359 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.336 -7.114 -1.622 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.556 -7.969 -2.415 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.777 -5.720 -1.801 1.00 0.00 C ATOM 0 HA ILE A 2 2.827 -8.744 0.083 1.00 0.00 H new ATOM 0 HB ILE A 2 3.219 -6.117 -1.412 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.122 -7.700 -2.516 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.822 -7.599 -0.792 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.342 -7.562 -3.403 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.631 -7.941 -2.236 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.207 -9.000 -2.364 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.296 -5.779 -1.984 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.960 -5.136 -0.899 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.264 -5.239 -2.649 1.00 0.00 H new ATOM 32 N GLY A 3 5.055 -6.447 0.833 1.00 0.00 N ATOM 33 CA GLY A 3 6.460 -6.245 1.136 1.00 0.00 C ATOM 34 C GLY A 3 6.683 -5.133 2.141 1.00 0.00 C ATOM 35 O GLY A 3 7.172 -4.059 1.791 1.00 0.00 O ATOM 0 H GLY A 3 4.453 -5.650 1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.881 -7.172 1.525 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.997 -6.012 0.216 1.00 0.00 H new ATOM 39 N MET A 4 6.321 -5.388 3.394 1.00 0.00 N ATOM 40 CA MET A 4 6.484 -4.399 4.453 1.00 0.00 C ATOM 41 C MET A 4 7.912 -4.408 4.991 1.00 0.00 C ATOM 42 O MET A 4 8.331 -3.480 5.680 1.00 0.00 O ATOM 43 CB MET A 4 5.497 -4.671 5.590 1.00 0.00 C ATOM 44 CG MET A 4 4.625 -3.474 5.936 1.00 0.00 C ATOM 45 SD MET A 4 4.358 -3.300 7.711 1.00 0.00 S ATOM 46 CE MET A 4 5.536 -2.009 8.105 1.00 0.00 C ATOM 0 H MET A 4 5.913 -6.271 3.701 1.00 0.00 H new ATOM 0 HA MET A 4 6.280 -3.415 4.031 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.857 -5.508 5.312 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.052 -4.975 6.478 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.091 -2.567 5.552 1.00 0.00 H new ATOM 0 HG3 MET A 4 3.662 -3.574 5.436 1.00 0.00 H new ATOM 0 HE1 MET A 4 5.491 -1.788 9.171 1.00 0.00 H new ATOM 0 HE2 MET A 4 6.541 -2.342 7.846 1.00 0.00 H new ATOM 0 HE3 MET A 4 5.294 -1.110 7.538 1.00 0.00 H new ATOM 56 N GLY A 5 8.653 -5.464 4.671 1.00 0.00 N ATOM 57 CA GLY A 5 10.025 -5.574 5.130 1.00 0.00 C ATOM 58 C GLY A 5 10.971 -4.684 4.349 1.00 0.00 C ATOM 59 O GLY A 5 12.080 -4.397 4.800 1.00 0.00 O ATOM 0 H GLY A 5 8.328 -6.245 4.102 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.073 -5.311 6.187 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.352 -6.610 5.044 1.00 0.00 H new ATOM 63 N VAL A 6 10.534 -4.247 3.172 1.00 0.00 N ATOM 64 CA VAL A 6 11.350 -3.384 2.326 1.00 0.00 C ATOM 65 C VAL A 6 11.217 -1.923 2.739 1.00 0.00 C ATOM 66 O VAL A 6 12.156 -1.138 2.600 1.00 0.00 O ATOM 67 CB VAL A 6 10.962 -3.525 0.842 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.677 -2.764 0.552 1.00 0.00 C ATOM 69 CG2 VAL A 6 12.092 -3.039 -0.052 1.00 0.00 C ATOM 0 H VAL A 6 9.620 -4.476 2.783 1.00 0.00 H new ATOM 0 HA VAL A 6 12.385 -3.701 2.455 1.00 0.00 H new ATOM 0 HB VAL A 6 10.788 -4.580 0.628 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.418 -2.875 -0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.871 -3.163 1.168 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.820 -1.708 0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.801 -3.146 -1.097 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.300 -1.990 0.162 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.987 -3.632 0.138 1.00 0.00 H new ATOM 79 N THR A 7 10.043 -1.562 3.248 1.00 0.00 N ATOM 80 CA THR A 7 9.785 -0.195 3.681 1.00 0.00 C ATOM 81 C THR A 7 10.389 0.069 5.056 1.00 0.00 C ATOM 82 O THR A 7 10.915 1.152 5.316 1.00 0.00 O ATOM 83 CB THR A 7 8.275 0.103 3.731 1.00 0.00 C ATOM 84 OG1 THR A 7 8.044 1.353 4.391 1.00 0.00 O ATOM 85 CG2 THR A 7 7.528 -1.005 4.458 1.00 0.00 C ATOM 0 H THR A 7 9.255 -2.199 3.370 1.00 0.00 H new ATOM 0 HA THR A 7 10.253 0.462 2.948 1.00 0.00 H new ATOM 0 HB THR A 7 7.904 0.158 2.707 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.082 1.536 4.417 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.463 -0.772 4.481 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.682 -1.950 3.937 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.903 -1.088 5.478 1.00 0.00 H new ATOM 93 N TYR A 8 10.312 -0.926 5.932 1.00 0.00 N ATOM 94 CA TYR A 8 10.851 -0.800 7.281 1.00 0.00 C ATOM 95 C TYR A 8 12.376 -0.799 7.261 1.00 0.00 C ATOM 96 O TYR A 8 13.022 -0.439 8.246 1.00 0.00 O ATOM 97 CB TYR A 8 10.341 -1.940 8.165 1.00 0.00 C ATOM 98 CG TYR A 8 10.643 -1.748 9.634 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.846 -2.179 10.178 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.724 -1.137 10.478 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.126 -2.006 11.520 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.995 -0.959 11.821 1.00 0.00 C ATOM 103 CZ TYR A 8 11.197 -1.396 12.337 1.00 0.00 C ATOM 104 OH TYR A 8 11.471 -1.222 13.674 1.00 0.00 O ATOM 0 H TYR A 8 9.882 -1.829 5.732 1.00 0.00 H new ATOM 0 HA TYR A 8 10.511 0.150 7.693 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.263 -2.036 8.034 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.788 -2.876 7.830 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.575 -2.658 9.541 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.781 -0.795 10.077 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.067 -2.346 11.927 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.270 -0.481 12.463 1.00 0.00 H new ATOM 0 HH TYR A 8 10.714 -0.776 14.108 1.00 0.00 H new ATOM 114 N LEU A 9 12.946 -1.205 6.132 1.00 0.00 N ATOM 115 CA LEU A 9 14.397 -1.251 5.981 1.00 0.00 C ATOM 116 C LEU A 9 14.880 -0.162 5.029 1.00 0.00 C ATOM 117 O LEU A 9 16.006 0.322 5.143 1.00 0.00 O ATOM 118 CB LEU A 9 14.832 -2.624 5.467 1.00 0.00 C ATOM 119 CG LEU A 9 15.455 -3.562 6.501 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.807 -4.899 5.867 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.689 -2.924 7.124 1.00 0.00 C ATOM 0 H LEU A 9 12.426 -1.507 5.308 1.00 0.00 H new ATOM 0 HA LEU A 9 14.846 -1.077 6.959 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.963 -3.119 5.034 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.550 -2.477 4.660 1.00 0.00 H new ATOM 0 HG LEU A 9 14.724 -3.739 7.290 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.249 -5.553 6.619 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.904 -5.362 5.469 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.520 -4.742 5.058 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.120 -3.605 7.858 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.424 -2.717 6.346 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.408 -1.992 7.615 1.00 0.00 H new ATOM 133 N ALA A 10 14.020 0.220 4.090 1.00 0.00 N ATOM 134 CA ALA A 10 14.358 1.255 3.121 1.00 0.00 C ATOM 135 C ALA A 10 13.720 2.588 3.496 1.00 0.00 C ATOM 136 O ALA A 10 14.413 3.588 3.690 1.00 0.00 O ATOM 137 CB ALA A 10 13.923 0.833 1.725 1.00 0.00 C ATOM 0 H ALA A 10 13.085 -0.172 3.980 1.00 0.00 H new ATOM 0 HA ALA A 10 15.440 1.386 3.129 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.182 1.615 1.011 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.430 -0.092 1.450 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.845 0.673 1.713 1.00 0.00 H new ATOM 143 N LEU A 11 12.395 2.597 3.596 1.00 0.00 N ATOM 144 CA LEU A 11 11.662 3.808 3.947 1.00 0.00 C ATOM 145 C LEU A 11 11.922 4.200 5.398 1.00 0.00 C ATOM 146 O LEU A 11 11.582 5.305 5.824 1.00 0.00 O ATOM 147 CB LEU A 11 10.163 3.604 3.722 1.00 0.00 C ATOM 148 CG LEU A 11 9.668 3.790 2.288 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.184 3.472 2.190 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.944 5.208 1.808 1.00 0.00 C ATOM 0 H LEU A 11 11.806 1.779 3.439 1.00 0.00 H new ATOM 0 HA LEU A 11 12.013 4.615 3.304 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.901 2.597 4.048 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.622 4.298 4.365 1.00 0.00 H new ATOM 0 HG LEU A 11 10.210 3.098 1.644 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.849 3.610 1.162 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.013 2.439 2.492 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.625 4.139 2.846 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.585 5.322 0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.429 5.918 2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.016 5.401 1.840 1.00 0.00 H new ATOM 162 N LEU A 12 12.527 3.289 6.152 1.00 0.00 N ATOM 163 CA LEU A 12 12.835 3.540 7.556 1.00 0.00 C ATOM 164 C LEU A 12 14.320 3.832 7.744 1.00 0.00 C ATOM 165 O LEU A 12 14.698 4.692 8.538 1.00 0.00 O ATOM 166 CB LEU A 12 12.428 2.338 8.410 1.00 0.00 C ATOM 167 CG LEU A 12 11.409 2.615 9.516 1.00 0.00 C ATOM 168 CD1 LEU A 12 9.995 2.591 8.957 1.00 0.00 C ATOM 169 CD2 LEU A 12 11.556 1.603 10.643 1.00 0.00 C ATOM 0 H LEU A 12 12.814 2.370 5.815 1.00 0.00 H new ATOM 0 HA LEU A 12 12.268 4.414 7.876 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.020 1.571 7.751 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.326 1.921 8.867 1.00 0.00 H new ATOM 0 HG LEU A 12 11.601 3.609 9.920 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.284 2.790 9.758 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.896 3.355 8.186 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.791 1.611 8.526 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.823 1.816 11.421 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.391 0.598 10.254 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.560 1.669 11.063 1.00 0.00 H new ATOM 181 N ALA A 13 15.158 3.111 7.006 1.00 0.00 N ATOM 182 CA ALA A 13 16.601 3.296 7.088 1.00 0.00 C ATOM 183 C ALA A 13 17.118 4.110 5.906 1.00 0.00 C ATOM 184 O ALA A 13 17.672 5.195 6.083 1.00 0.00 O ATOM 185 CB ALA A 13 17.303 1.948 7.150 1.00 0.00 C ATOM 0 H ALA A 13 14.862 2.393 6.345 1.00 0.00 H new ATOM 0 HA ALA A 13 16.820 3.850 8.001 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.380 2.101 7.211 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.964 1.401 8.030 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.068 1.374 6.254 1.00 0.00 H new ATOM 191 N ALA A 14 16.935 3.579 4.702 1.00 0.00 N ATOM 192 CA ALA A 14 17.382 4.257 3.492 1.00 0.00 C ATOM 193 C ALA A 14 16.847 5.684 3.432 1.00 0.00 C ATOM 194 O ALA A 14 17.418 6.544 2.762 1.00 0.00 O ATOM 195 CB ALA A 14 16.949 3.477 2.259 1.00 0.00 C ATOM 0 H ALA A 14 16.480 2.681 4.539 1.00 0.00 H new ATOM 0 HA ALA A 14 18.471 4.306 3.514 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.290 3.995 1.363 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.385 2.478 2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.862 3.398 2.241 1.00 0.00 H new ATOM 201 N PHE A 15 15.747 5.928 4.137 1.00 0.00 N ATOM 202 CA PHE A 15 15.134 7.250 4.163 1.00 0.00 C ATOM 203 C PHE A 15 16.051 8.262 4.844 1.00 0.00 C ATOM 204 O PHE A 15 16.037 9.449 4.518 1.00 0.00 O ATOM 205 CB PHE A 15 13.787 7.197 4.888 1.00 0.00 C ATOM 206 CG PHE A 15 12.819 8.252 4.432 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.026 8.047 3.314 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.703 9.448 5.122 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.135 9.016 2.893 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.812 10.420 4.705 1.00 0.00 C ATOM 211 CZ PHE A 15 11.028 10.204 3.589 1.00 0.00 C ATOM 0 H PHE A 15 15.262 5.227 4.698 1.00 0.00 H new ATOM 0 HA PHE A 15 14.972 7.568 3.133 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.340 6.215 4.736 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.955 7.308 5.959 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.105 7.120 2.766 1.00 0.00 H new ATOM 0 HD2 PHE A 15 13.315 9.623 5.995 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.523 8.844 2.020 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.729 11.348 5.252 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.333 10.963 3.261 1.00 0.00 H new ATOM 221 N LYS A 16 16.847 7.784 5.794 1.00 0.00 N ATOM 222 CA LYS A 16 17.772 8.644 6.522 1.00 0.00 C ATOM 223 C LYS A 16 18.907 9.113 5.617 1.00 0.00 C ATOM 224 O LYS A 16 19.672 10.008 5.976 1.00 0.00 O ATOM 225 CB LYS A 16 18.345 7.903 7.733 1.00 0.00 C ATOM 226 CG LYS A 16 17.376 7.801 8.898 1.00 0.00 C ATOM 227 CD LYS A 16 16.968 6.361 9.160 1.00 0.00 C ATOM 228 CE LYS A 16 17.863 5.710 10.203 1.00 0.00 C ATOM 229 NZ LYS A 16 19.277 5.621 9.744 1.00 0.00 N ATOM 0 H LYS A 16 16.870 6.805 6.078 1.00 0.00 H new ATOM 0 HA LYS A 16 17.220 9.519 6.866 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.640 6.899 7.428 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.249 8.413 8.066 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.837 8.218 9.793 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.489 8.399 8.688 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.932 6.331 9.498 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.017 5.793 8.231 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.817 6.283 11.129 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.491 4.711 10.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 19.830 5.067 10.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 19.312 5.156 8.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 19.678 6.578 9.668 1.00 0.00 H new