USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -105:sc= 1.27 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 0.201 -6.768 1.239 1.00 0.53 N ATOM 55 CA LYS A 4 0.152 -7.406 2.549 1.00 11.34 C ATOM 56 C LYS A 4 -0.441 -8.808 2.450 1.00 44.33 C ATOM 57 O LYS A 4 -1.138 -9.264 3.357 1.00 62.11 O ATOM 58 CB LYS A 4 -0.674 -6.559 3.521 1.00 61.50 C ATOM 59 CG LYS A 4 -1.683 -5.655 2.834 1.00 22.31 C ATOM 60 CD LYS A 4 -2.862 -5.345 3.741 1.00 22.11 C ATOM 61 CE LYS A 4 -2.422 -4.599 4.992 1.00 61.25 C ATOM 62 NZ LYS A 4 -3.584 -4.121 5.790 1.00 34.31 N ATOM 0 HA LYS A 4 1.172 -7.488 2.924 1.00 11.34 H new ATOM 0 HB2 LYS A 4 -1.201 -7.220 4.209 1.00 61.50 H new ATOM 0 HB3 LYS A 4 0.000 -5.947 4.120 1.00 61.50 H new ATOM 0 HG2 LYS A 4 -1.197 -4.726 2.537 1.00 22.31 H new ATOM 0 HG3 LYS A 4 -2.040 -6.134 1.922 1.00 22.31 H new ATOM 0 HD2 LYS A 4 -3.593 -4.747 3.197 1.00 22.11 H new ATOM 0 HD3 LYS A 4 -3.358 -6.273 4.025 1.00 22.11 H new ATOM 0 HE2 LYS A 4 -1.804 -5.254 5.607 1.00 61.25 H new ATOM 0 HE3 LYS A 4 -1.802 -3.749 4.708 1.00 61.25 H new ATOM 0 HZ1 LYS A 4 -3.242 -3.618 6.634 1.00 34.31 H new ATOM 0 HZ2 LYS A 4 -4.160 -3.476 5.212 1.00 34.31 H new ATOM 0 HZ3 LYS A 4 -4.162 -4.934 6.082 1.00 34.31 H new ATOM 76 N LEU A 5 -0.158 -9.487 1.344 1.00 71.13 N ATOM 77 CA LEU A 5 -0.662 -10.839 1.126 1.00 1.23 C ATOM 78 C LEU A 5 -0.507 -11.687 2.385 1.00 42.33 C ATOM 79 O LEU A 5 -1.351 -12.531 2.685 1.00 14.54 O ATOM 80 CB LEU A 5 0.076 -11.498 -0.041 1.00 11.35 C ATOM 81 CG LEU A 5 1.456 -12.073 0.277 1.00 24.14 C ATOM 82 CD1 LEU A 5 1.932 -12.975 -0.851 1.00 51.54 C ATOM 83 CD2 LEU A 5 2.457 -10.953 0.526 1.00 74.44 C ATOM 0 H LEU A 5 0.418 -9.124 0.584 1.00 71.13 H new ATOM 0 HA LEU A 5 -1.723 -10.771 0.884 1.00 1.23 H new ATOM 0 HB2 LEU A 5 -0.549 -12.301 -0.433 1.00 11.35 H new ATOM 0 HB3 LEU A 5 0.186 -10.762 -0.837 1.00 11.35 H new ATOM 0 HG LEU A 5 1.378 -12.672 1.185 1.00 24.14 H new ATOM 0 HD11 LEU A 5 2.916 -13.375 -0.606 1.00 51.54 H new ATOM 0 HD12 LEU A 5 1.228 -13.797 -0.981 1.00 51.54 H new ATOM 0 HD13 LEU A 5 1.993 -12.400 -1.775 1.00 51.54 H new ATOM 0 HD21 LEU A 5 3.434 -11.381 0.751 1.00 74.44 H new ATOM 0 HD22 LEU A 5 2.531 -10.327 -0.363 1.00 74.44 H new ATOM 0 HD23 LEU A 5 2.124 -10.348 1.369 1.00 74.44 H new ATOM 95 N PHE A 6 0.577 -11.455 3.118 1.00 20.10 N ATOM 96 CA PHE A 6 0.843 -12.197 4.345 1.00 15.33 C ATOM 97 C PHE A 6 0.996 -11.249 5.531 1.00 1.21 C ATOM 98 O PHE A 6 1.031 -11.680 6.683 1.00 1.33 O ATOM 99 CB PHE A 6 2.106 -13.046 4.190 1.00 73.11 C ATOM 100 CG PHE A 6 2.051 -14.345 4.942 1.00 1.14 C ATOM 101 CD1 PHE A 6 2.789 -14.521 6.102 1.00 43.34 C ATOM 102 CD2 PHE A 6 1.262 -15.390 4.490 1.00 32.12 C ATOM 103 CE1 PHE A 6 2.741 -15.715 6.797 1.00 41.53 C ATOM 104 CE2 PHE A 6 1.209 -16.586 5.181 1.00 2.22 C ATOM 105 CZ PHE A 6 1.951 -16.749 6.335 1.00 14.32 C ATOM 0 H PHE A 6 1.285 -10.759 2.884 1.00 20.10 H new ATOM 0 HA PHE A 6 -0.006 -12.854 4.534 1.00 15.33 H new ATOM 0 HB2 PHE A 6 2.267 -13.254 3.132 1.00 73.11 H new ATOM 0 HB3 PHE A 6 2.965 -12.471 4.536 1.00 73.11 H new ATOM 0 HD1 PHE A 6 3.409 -13.716 6.467 1.00 43.34 H new ATOM 0 HD2 PHE A 6 0.682 -15.269 3.587 1.00 32.12 H new ATOM 0 HE1 PHE A 6 3.320 -15.839 7.700 1.00 41.53 H new ATOM 0 HE2 PHE A 6 0.588 -17.392 4.819 1.00 2.22 H new ATOM 0 HZ PHE A 6 1.913 -17.684 6.875 1.00 14.32 H new ATOM 115 N ALA A 7 1.088 -9.956 5.239 1.00 11.41 N ATOM 116 CA ALA A 7 1.236 -8.946 6.280 1.00 23.10 C ATOM 117 C ALA A 7 -0.059 -8.774 7.066 1.00 2.15 C ATOM 118 O ALA A 7 -0.039 -8.415 8.244 1.00 34.11 O ATOM 119 CB ALA A 7 1.667 -7.620 5.671 1.00 13.34 C ATOM 0 H ALA A 7 1.063 -9.583 4.290 1.00 11.41 H new ATOM 0 HA ALA A 7 2.008 -9.283 6.972 1.00 23.10 H new ATOM 0 HB1 ALA A 7 1.774 -6.875 6.460 1.00 13.34 H new ATOM 0 HB2 ALA A 7 2.622 -7.747 5.160 1.00 13.34 H new ATOM 0 HB3 ALA A 7 0.915 -7.286 4.956 1.00 13.34 H new ATOM 125 N LYS A 8 -1.184 -9.031 6.408 1.00 21.12 N ATOM 126 CA LYS A 8 -2.489 -8.905 7.045 1.00 34.51 C ATOM 127 C LYS A 8 -2.883 -10.205 7.740 1.00 11.11 C ATOM 128 O LYS A 8 -3.556 -10.189 8.772 1.00 44.24 O ATOM 129 CB LYS A 8 -3.551 -8.527 6.010 1.00 43.25 C ATOM 130 CG LYS A 8 -3.649 -9.507 4.853 1.00 10.42 C ATOM 131 CD LYS A 8 -5.074 -9.995 4.655 1.00 14.53 C ATOM 132 CE LYS A 8 -5.451 -10.032 3.182 1.00 33.12 C ATOM 133 NZ LYS A 8 -6.738 -10.746 2.957 1.00 33.50 N ATOM 0 H LYS A 8 -1.218 -9.328 5.433 1.00 21.12 H new ATOM 0 HA LYS A 8 -2.424 -8.117 7.795 1.00 34.51 H new ATOM 0 HB2 LYS A 8 -4.521 -8.463 6.504 1.00 43.25 H new ATOM 0 HB3 LYS A 8 -3.327 -7.535 5.617 1.00 43.25 H new ATOM 0 HG2 LYS A 8 -3.297 -9.029 3.939 1.00 10.42 H new ATOM 0 HG3 LYS A 8 -2.994 -10.358 5.040 1.00 10.42 H new ATOM 0 HD2 LYS A 8 -5.181 -10.991 5.084 1.00 14.53 H new ATOM 0 HD3 LYS A 8 -5.762 -9.341 5.191 1.00 14.53 H new ATOM 0 HE2 LYS A 8 -5.529 -9.014 2.801 1.00 33.12 H new ATOM 0 HE3 LYS A 8 -4.659 -10.524 2.617 1.00 33.12 H new ATOM 0 HZ1 LYS A 8 -6.960 -10.750 1.941 1.00 33.50 H new ATOM 0 HZ2 LYS A 8 -6.656 -11.725 3.297 1.00 33.50 H new ATOM 0 HZ3 LYS A 8 -7.499 -10.262 3.476 1.00 33.50 H new ATOM 147 N ILE A 9 -2.459 -11.328 7.170 1.00 51.42 N ATOM 148 CA ILE A 9 -2.766 -12.635 7.737 1.00 44.12 C ATOM 149 C ILE A 9 -1.935 -12.900 8.988 1.00 13.10 C ATOM 150 O ILE A 9 -2.344 -13.656 9.870 1.00 62.21 O ATOM 151 CB ILE A 9 -2.514 -13.763 6.719 1.00 60.01 C ATOM 152 CG1 ILE A 9 -1.036 -14.158 6.718 1.00 43.15 C ATOM 153 CG2 ILE A 9 -2.953 -13.329 5.328 1.00 33.54 C ATOM 154 CD1 ILE A 9 -0.710 -15.284 7.674 1.00 52.22 C ATOM 0 H ILE A 9 -1.902 -11.359 6.316 1.00 51.42 H new ATOM 0 HA ILE A 9 -3.823 -12.624 8.001 1.00 44.12 H new ATOM 0 HB ILE A 9 -3.103 -14.633 7.010 1.00 60.01 H new ATOM 0 HG12 ILE A 9 -0.748 -14.454 5.709 1.00 43.15 H new ATOM 0 HG13 ILE A 9 -0.435 -13.286 6.978 1.00 43.15 H new ATOM 0 HG21 ILE A 9 -2.769 -14.137 4.620 1.00 33.54 H new ATOM 0 HG22 ILE A 9 -4.017 -13.092 5.340 1.00 33.54 H new ATOM 0 HG23 ILE A 9 -2.388 -12.447 5.027 1.00 33.54 H new ATOM 0 HD11 ILE A 9 0.355 -15.511 7.620 1.00 52.22 H new ATOM 0 HD12 ILE A 9 -0.966 -14.984 8.690 1.00 52.22 H new ATOM 0 HD13 ILE A 9 -1.284 -16.170 7.402 1.00 52.22 H new ATOM 166 N THR A 10 -0.766 -12.270 9.060 1.00 34.44 N ATOM 167 CA THR A 10 0.122 -12.437 10.204 1.00 71.04 C ATOM 168 C THR A 10 -0.256 -11.490 11.336 1.00 11.53 C ATOM 169 O THR A 10 -0.253 -10.270 11.167 1.00 60.00 O ATOM 170 CB THR A 10 1.592 -12.192 9.813 1.00 13.15 C ATOM 171 OG1 THR A 10 1.704 -10.974 9.068 1.00 22.41 O ATOM 172 CG2 THR A 10 2.133 -13.350 8.988 1.00 12.42 C ATOM 0 H THR A 10 -0.413 -11.640 8.340 1.00 34.44 H new ATOM 0 HA THR A 10 0.011 -13.467 10.544 1.00 71.04 H new ATOM 0 HB THR A 10 2.180 -12.113 10.727 1.00 13.15 H new ATOM 0 HG1 THR A 10 1.848 -11.182 8.121 1.00 22.41 H new ATOM 0 HG21 THR A 10 3.172 -13.154 8.724 1.00 12.42 H new ATOM 0 HG22 THR A 10 2.073 -14.270 9.569 1.00 12.42 H new ATOM 0 HG23 THR A 10 1.541 -13.457 8.079 1.00 12.42 H new ATOM 180 N LYS A 11 -0.581 -12.057 12.493 1.00 72.32 N ATOM 181 CA LYS A 11 -0.960 -11.264 13.656 1.00 51.53 C ATOM 182 C LYS A 11 -0.023 -11.535 14.828 1.00 11.14 C ATOM 183 O LYS A 11 -0.344 -11.228 15.977 1.00 60.32 O ATOM 184 CB LYS A 11 -2.403 -11.571 14.061 1.00 75.14 C ATOM 185 CG LYS A 11 -2.707 -13.057 14.149 1.00 2.23 C ATOM 186 CD LYS A 11 -3.158 -13.615 12.810 1.00 50.21 C ATOM 187 CE LYS A 11 -4.029 -14.849 12.985 1.00 32.13 C ATOM 188 NZ LYS A 11 -5.470 -14.497 13.121 1.00 4.44 N ATOM 0 H LYS A 11 -0.589 -13.065 12.650 1.00 72.32 H new ATOM 0 HA LYS A 11 -0.882 -10.211 13.387 1.00 51.53 H new ATOM 0 HB2 LYS A 11 -2.606 -11.109 15.027 1.00 75.14 H new ATOM 0 HB3 LYS A 11 -3.079 -11.112 13.340 1.00 75.14 H new ATOM 0 HG2 LYS A 11 -1.819 -13.591 14.486 1.00 2.23 H new ATOM 0 HG3 LYS A 11 -3.484 -13.227 14.895 1.00 2.23 H new ATOM 0 HD2 LYS A 11 -3.713 -12.851 12.265 1.00 50.21 H new ATOM 0 HD3 LYS A 11 -2.285 -13.867 12.207 1.00 50.21 H new ATOM 0 HE2 LYS A 11 -3.896 -15.511 12.130 1.00 32.13 H new ATOM 0 HE3 LYS A 11 -3.705 -15.400 13.868 1.00 32.13 H new ATOM 0 HZ1 LYS A 11 -6.030 -15.366 13.238 1.00 4.44 H new ATOM 0 HZ2 LYS A 11 -5.601 -13.886 13.952 1.00 4.44 H new ATOM 0 HZ3 LYS A 11 -5.786 -13.994 12.268 1.00 4.44 H new ATOM 202 N LYS A 12 1.137 -12.110 14.532 1.00 61.42 N ATOM 203 CA LYS A 12 2.123 -12.421 15.560 1.00 12.14 C ATOM 204 C LYS A 12 3.438 -11.698 15.289 1.00 2.35 C ATOM 205 O LYS A 12 3.744 -10.688 15.922 1.00 13.12 O ATOM 206 CB LYS A 12 2.363 -13.931 15.627 1.00 51.24 C ATOM 207 CG LYS A 12 2.058 -14.653 14.326 1.00 40.24 C ATOM 208 CD LYS A 12 0.599 -15.069 14.247 1.00 14.43 C ATOM 209 CE LYS A 12 0.390 -16.475 14.787 1.00 61.31 C ATOM 210 NZ LYS A 12 -0.848 -16.576 15.608 1.00 21.43 N ATOM 0 H LYS A 12 1.418 -12.371 13.587 1.00 61.42 H new ATOM 0 HA LYS A 12 1.731 -12.079 16.518 1.00 12.14 H new ATOM 0 HB2 LYS A 12 3.403 -14.114 15.899 1.00 51.24 H new ATOM 0 HB3 LYS A 12 1.747 -14.354 16.421 1.00 51.24 H new ATOM 0 HG2 LYS A 12 2.298 -14.004 13.484 1.00 40.24 H new ATOM 0 HG3 LYS A 12 2.694 -15.534 14.240 1.00 40.24 H new ATOM 0 HD2 LYS A 12 -0.012 -14.366 14.813 1.00 14.43 H new ATOM 0 HD3 LYS A 12 0.262 -15.022 13.212 1.00 14.43 H new ATOM 0 HE2 LYS A 12 0.333 -17.178 13.956 1.00 61.31 H new ATOM 0 HE3 LYS A 12 1.250 -16.764 15.391 1.00 61.31 H new ATOM 0 HZ1 LYS A 12 -0.954 -17.550 15.957 1.00 21.43 H new ATOM 0 HZ2 LYS A 12 -0.783 -15.924 16.415 1.00 21.43 H new ATOM 0 HZ3 LYS A 12 -1.672 -16.325 15.025 1.00 21.43 H new ATOM 224 N ASN A 13 4.212 -12.221 14.344 1.00 1.10 N ATOM 225 CA ASN A 13 5.494 -11.624 13.989 1.00 45.11 C ATOM 226 C ASN A 13 5.341 -10.132 13.707 1.00 32.34 C ATOM 227 O ASN A 13 6.273 -9.354 13.905 1.00 44.03 O ATOM 228 CB ASN A 13 6.087 -12.327 12.766 1.00 55.23 C ATOM 229 CG ASN A 13 7.273 -13.202 13.120 1.00 44.11 C ATOM 230 OD1 ASN A 13 7.128 -14.403 13.345 1.00 73.54 O ATOM 231 ND2 ASN A 13 8.457 -12.601 13.171 1.00 34.24 N ATOM 0 H ASN A 13 3.974 -13.057 13.810 1.00 1.10 H new ATOM 0 HA ASN A 13 6.170 -11.748 14.835 1.00 45.11 H new ATOM 0 HB2 ASN A 13 5.318 -12.937 12.293 1.00 55.23 H new ATOM 0 HB3 ASN A 13 6.396 -11.580 12.035 1.00 55.23 H new ATOM 0 HD21 ASN A 13 9.292 -13.138 13.404 1.00 34.24 H new ATOM 0 HD22 ASN A 13 8.531 -11.602 12.977 1.00 34.24 H new ATOM 238 N MET A 14 4.157 -9.742 13.246 1.00 43.32 N ATOM 239 CA MET A 14 3.881 -8.343 12.939 1.00 71.10 C ATOM 240 C MET A 14 4.047 -7.471 14.179 1.00 25.24 C ATOM 241 O MET A 14 4.778 -6.481 14.160 1.00 24.41 O ATOM 242 CB MET A 14 2.464 -8.191 12.381 1.00 24.51 C ATOM 243 CG MET A 14 2.191 -6.822 11.781 1.00 11.23 C ATOM 244 SD MET A 14 1.996 -6.875 9.990 1.00 50.45 S ATOM 245 CE MET A 14 3.700 -6.720 9.459 1.00 73.31 C ATOM 0 H MET A 14 3.374 -10.374 13.077 1.00 43.32 H new ATOM 0 HA MET A 14 4.598 -8.014 12.187 1.00 71.10 H new ATOM 0 HB2 MET A 14 2.299 -8.952 11.619 1.00 24.51 H new ATOM 0 HB3 MET A 14 1.746 -8.379 13.179 1.00 24.51 H new ATOM 0 HG2 MET A 14 1.288 -6.407 12.229 1.00 11.23 H new ATOM 0 HG3 MET A 14 3.010 -6.149 12.034 1.00 11.23 H new ATOM 0 HE1 MET A 14 3.745 -6.736 8.370 1.00 73.31 H new ATOM 0 HE2 MET A 14 4.111 -5.779 9.825 1.00 73.31 H new ATOM 0 HE3 MET A 14 4.283 -7.550 9.859 1.00 73.31 H new ATOM 255 N ALA A 15 3.365 -7.845 15.256 1.00 34.54 N ATOM 256 CA ALA A 15 3.439 -7.098 16.506 1.00 72.42 C ATOM 257 C ALA A 15 4.754 -7.368 17.229 1.00 10.51 C ATOM 258 O ALA A 15 5.004 -6.826 18.307 1.00 53.04 O ATOM 259 CB ALA A 15 2.260 -7.450 17.402 1.00 41.55 C ATOM 0 H ALA A 15 2.754 -8.661 15.288 1.00 34.54 H new ATOM 0 HA ALA A 15 3.396 -6.035 16.269 1.00 72.42 H new ATOM 0 HB1 ALA A 15 2.328 -6.885 18.332 1.00 41.55 H new ATOM 0 HB2 ALA A 15 1.329 -7.200 16.893 1.00 41.55 H new ATOM 0 HB3 ALA A 15 2.277 -8.517 17.624 1.00 41.55 H new ATOM 265 N HIS A 16 5.592 -8.208 16.631 1.00 41.15 N ATOM 266 CA HIS A 16 6.883 -8.549 17.219 1.00 74.04 C ATOM 267 C HIS A 16 8.017 -7.830 16.494 1.00 72.40 C ATOM 268 O HIS A 16 9.127 -7.718 17.016 1.00 74.44 O ATOM 269 CB HIS A 16 7.106 -10.061 17.168 1.00 43.31 C ATOM 270 CG HIS A 16 7.139 -10.707 18.519 1.00 52.13 C ATOM 271 ND1 HIS A 16 8.310 -11.018 19.176 1.00 23.11 N ATOM 272 CD2 HIS A 16 6.134 -11.099 19.337 1.00 64.42 C ATOM 273 CE1 HIS A 16 8.025 -11.576 20.339 1.00 1.43 C ATOM 274 NE2 HIS A 16 6.711 -11.636 20.461 1.00 24.14 N ATOM 0 H HIS A 16 5.401 -8.665 15.740 1.00 41.15 H new ATOM 0 HA HIS A 16 6.878 -8.225 18.260 1.00 74.04 H new ATOM 0 HB2 HIS A 16 6.313 -10.517 16.575 1.00 43.31 H new ATOM 0 HB3 HIS A 16 8.045 -10.264 16.654 1.00 43.31 H new ATOM 0 HD2 HIS A 16 5.076 -11.007 19.142 1.00 64.42 H new ATOM 0 HE1 HIS A 16 8.744 -11.924 21.066 1.00 1.43 H new ATOM 0 HE2 HIS A 16 6.207 -12.019 21.261 1.00 24.14 H new