USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 1 ILE N :NH3+ 172:sc= -0.255 (180deg=-0.412) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.291) USER MOD Single : A 8 SER OG : rot -79:sc= 1.69 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.845 6.665 -2.686 1.00 0.00 N ATOM 2 CA ILE A 1 3.187 5.474 -3.294 1.00 0.00 C ATOM 3 C ILE A 1 2.550 4.637 -2.169 1.00 0.00 C ATOM 4 O ILE A 1 2.000 3.575 -2.390 1.00 0.00 O ATOM 5 CB ILE A 1 4.253 4.663 -4.052 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.589 3.600 -4.937 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.193 3.987 -3.053 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.662 2.850 -5.730 1.00 0.00 C ATOM 0 H1 ILE A 1 4.394 7.167 -3.413 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.120 7.302 -2.298 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.481 6.358 -1.923 1.00 0.00 H new ATOM 0 HA ILE A 1 2.405 5.768 -3.995 1.00 0.00 H new ATOM 0 HB ILE A 1 4.823 5.341 -4.687 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.023 2.901 -4.321 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.881 4.071 -5.619 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.946 3.414 -3.593 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.683 4.746 -2.443 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.621 3.319 -2.410 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.189 2.095 -6.358 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.209 3.554 -6.358 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.353 2.366 -5.040 1.00 0.00 H new ATOM 22 N ARG A 2 2.627 5.119 -0.955 1.00 0.00 N ATOM 23 CA ARG A 2 2.045 4.366 0.196 1.00 0.00 C ATOM 24 C ARG A 2 0.532 4.217 0.031 1.00 0.00 C ATOM 25 O ARG A 2 -0.040 3.206 0.392 1.00 0.00 O ATOM 26 CB ARG A 2 2.340 5.116 1.499 1.00 0.00 C ATOM 27 CG ARG A 2 3.855 5.168 1.732 1.00 0.00 C ATOM 28 CD ARG A 2 4.142 5.532 3.192 1.00 0.00 C ATOM 29 NE ARG A 2 3.979 4.320 4.043 1.00 0.00 N ATOM 30 CZ ARG A 2 4.451 4.311 5.259 1.00 0.00 C ATOM 31 NH1 ARG A 2 5.064 5.361 5.732 1.00 0.00 N ATOM 32 NH2 ARG A 2 4.309 3.249 6.005 1.00 0.00 N ATOM 0 H ARG A 2 3.070 6.005 -0.711 1.00 0.00 H new ATOM 0 HA ARG A 2 2.496 3.374 0.227 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.935 6.127 1.448 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.850 4.618 2.336 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.302 4.203 1.493 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.310 5.903 1.068 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.154 5.925 3.289 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.462 6.317 3.523 1.00 0.00 H new ATOM 0 HE ARG A 2 3.499 3.499 3.675 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.175 6.192 5.151 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.432 5.351 6.683 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.829 2.428 5.637 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.678 3.241 6.956 1.00 0.00 H new ATOM 46 N GLU A 3 -0.127 5.203 -0.509 1.00 0.00 N ATOM 47 CA GLU A 3 -1.605 5.081 -0.682 1.00 0.00 C ATOM 48 C GLU A 3 -1.885 4.048 -1.779 1.00 0.00 C ATOM 49 O GLU A 3 -2.885 3.356 -1.756 1.00 0.00 O ATOM 50 CB GLU A 3 -2.226 6.449 -1.022 1.00 0.00 C ATOM 51 CG GLU A 3 -2.099 6.752 -2.525 1.00 0.00 C ATOM 52 CD GLU A 3 -2.237 8.258 -2.765 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.352 8.750 -2.694 1.00 0.00 O ATOM 54 OE2 GLU A 3 -1.227 8.895 -3.012 1.00 0.00 O ATOM 0 H GLU A 3 0.284 6.078 -0.835 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.063 4.746 0.248 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.277 6.458 -0.733 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.731 7.231 -0.446 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.135 6.402 -2.895 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.868 6.214 -3.080 1.00 0.00 H new ATOM 61 N ASN A 4 -0.995 3.907 -2.715 1.00 0.00 N ATOM 62 CA ASN A 4 -1.208 2.884 -3.770 1.00 0.00 C ATOM 63 C ASN A 4 -1.219 1.516 -3.082 1.00 0.00 C ATOM 64 O ASN A 4 -2.017 0.653 -3.392 1.00 0.00 O ATOM 65 CB ASN A 4 -0.069 2.957 -4.801 1.00 0.00 C ATOM 66 CG ASN A 4 -0.540 2.374 -6.137 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.517 1.175 -6.333 1.00 0.00 O ATOM 68 ND2 ASN A 4 -0.972 3.181 -7.067 1.00 0.00 N ATOM 0 H ASN A 4 -0.136 4.451 -2.796 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.148 3.052 -4.295 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.246 3.992 -4.936 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.798 2.405 -4.438 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.291 2.806 -7.960 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.991 4.187 -6.901 1.00 0.00 H new ATOM 75 N LEU A 5 -0.346 1.325 -2.127 1.00 0.00 N ATOM 76 CA LEU A 5 -0.311 0.030 -1.392 1.00 0.00 C ATOM 77 C LEU A 5 -1.637 -0.153 -0.652 1.00 0.00 C ATOM 78 O LEU A 5 -2.209 -1.224 -0.639 1.00 0.00 O ATOM 79 CB LEU A 5 0.829 0.038 -0.367 1.00 0.00 C ATOM 80 CG LEU A 5 2.172 0.298 -1.055 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.282 0.245 -0.002 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.430 -0.769 -2.131 1.00 0.00 C ATOM 0 H LEU A 5 0.345 2.013 -1.825 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.153 -0.783 -2.101 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.644 0.806 0.384 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.861 -0.918 0.156 1.00 0.00 H new ATOM 0 HG LEU A 5 2.155 1.278 -1.532 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.245 0.429 -0.479 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.101 1.007 0.756 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.291 -0.739 0.468 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.388 -0.575 -2.614 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.451 -1.755 -1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.635 -0.735 -2.875 1.00 0.00 H new ATOM 94 N LYS A 6 -2.133 0.888 -0.040 1.00 0.00 N ATOM 95 CA LYS A 6 -3.425 0.769 0.691 1.00 0.00 C ATOM 96 C LYS A 6 -4.470 0.182 -0.255 1.00 0.00 C ATOM 97 O LYS A 6 -5.318 -0.595 0.138 1.00 0.00 O ATOM 98 CB LYS A 6 -3.886 2.160 1.160 1.00 0.00 C ATOM 99 CG LYS A 6 -3.132 2.563 2.432 1.00 0.00 C ATOM 100 CD LYS A 6 -3.700 3.880 2.963 1.00 0.00 C ATOM 101 CE LYS A 6 -2.753 4.456 4.017 1.00 0.00 C ATOM 102 NZ LYS A 6 -2.581 3.469 5.118 1.00 0.00 N ATOM 0 H LYS A 6 -1.701 1.812 -0.015 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.299 0.123 1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.709 2.895 0.374 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.959 2.151 1.351 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.227 1.783 3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.069 2.672 2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.826 4.590 2.145 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.686 3.714 3.397 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.788 4.688 3.567 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.154 5.390 4.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.187 3.946 5.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.503 3.054 5.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.932 2.716 4.811 1.00 0.00 H new ATOM 116 N ASP A 7 -4.407 0.548 -1.507 1.00 0.00 N ATOM 117 CA ASP A 7 -5.387 0.013 -2.491 1.00 0.00 C ATOM 118 C ASP A 7 -5.099 -1.466 -2.725 1.00 0.00 C ATOM 119 O ASP A 7 -6.002 -2.267 -2.862 1.00 0.00 O ATOM 120 CB ASP A 7 -5.267 0.779 -3.810 1.00 0.00 C ATOM 121 CG ASP A 7 -5.695 2.232 -3.597 1.00 0.00 C ATOM 122 OD1 ASP A 7 -5.213 2.839 -2.656 1.00 0.00 O ATOM 123 OD2 ASP A 7 -6.498 2.713 -4.379 1.00 0.00 O ATOM 0 H ASP A 7 -3.718 1.195 -1.890 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.399 0.133 -2.104 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.240 0.741 -4.173 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.892 0.313 -4.572 1.00 0.00 H new ATOM 128 N SER A 8 -3.851 -1.845 -2.757 1.00 0.00 N ATOM 129 CA SER A 8 -3.523 -3.281 -2.963 1.00 0.00 C ATOM 130 C SER A 8 -4.094 -4.094 -1.802 1.00 0.00 C ATOM 131 O SER A 8 -4.555 -5.204 -1.978 1.00 0.00 O ATOM 132 CB SER A 8 -2.005 -3.458 -3.016 1.00 0.00 C ATOM 133 OG SER A 8 -1.488 -3.486 -1.692 1.00 0.00 O ATOM 0 H SER A 8 -3.049 -1.225 -2.650 1.00 0.00 H new ATOM 0 HA SER A 8 -3.956 -3.626 -3.902 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.753 -4.382 -3.536 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.552 -2.642 -3.578 1.00 0.00 H new ATOM 0 HG SER A 8 -1.419 -2.571 -1.348 1.00 0.00 H new ATOM 139 N GLY A 9 -4.078 -3.548 -0.615 1.00 0.00 N ATOM 140 CA GLY A 9 -4.636 -4.292 0.554 1.00 0.00 C ATOM 141 C GLY A 9 -3.606 -5.281 1.099 1.00 0.00 C ATOM 142 O GLY A 9 -3.853 -5.975 2.064 1.00 0.00 O ATOM 0 H GLY A 9 -3.704 -2.623 -0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.924 -3.589 1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.539 -4.825 0.256 1.00 0.00 H new ATOM 146 N LEU A 10 -2.444 -5.348 0.503 1.00 0.00 N ATOM 147 CA LEU A 10 -1.400 -6.287 1.012 1.00 0.00 C ATOM 148 C LEU A 10 -0.556 -5.563 2.063 1.00 0.00 C ATOM 149 O LEU A 10 0.519 -6.000 2.425 1.00 0.00 O ATOM 150 CB LEU A 10 -0.502 -6.735 -0.144 1.00 0.00 C ATOM 151 CG LEU A 10 -1.358 -7.294 -1.285 1.00 0.00 C ATOM 152 CD1 LEU A 10 -0.454 -7.622 -2.476 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.080 -8.568 -0.821 1.00 0.00 C ATOM 0 H LEU A 10 -2.173 -4.796 -0.311 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.875 -7.162 1.455 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.091 -5.894 -0.502 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.199 -7.495 0.202 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.100 -6.552 -1.579 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.057 -8.020 -3.292 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.053 -6.716 -2.808 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.287 -8.363 -2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.687 -8.960 -1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.344 -9.316 -0.524 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.722 -8.334 0.028 1.00 0.00 H new ATOM 165 N PHE A 11 -1.036 -4.448 2.548 1.00 0.00 N ATOM 166 CA PHE A 11 -0.278 -3.665 3.572 1.00 0.00 C ATOM 167 C PHE A 11 -1.256 -3.096 4.603 1.00 0.00 C ATOM 168 O PHE A 11 -2.376 -2.791 4.226 1.00 0.00 O ATOM 169 CB PHE A 11 0.448 -2.511 2.874 1.00 0.00 C ATOM 170 CG PHE A 11 1.669 -3.034 2.156 1.00 0.00 C ATOM 171 CD1 PHE A 11 2.897 -3.098 2.821 1.00 0.00 C ATOM 172 CD2 PHE A 11 1.569 -3.449 0.823 1.00 0.00 C ATOM 173 CE1 PHE A 11 4.029 -3.579 2.152 1.00 0.00 C ATOM 174 CE2 PHE A 11 2.700 -3.928 0.155 1.00 0.00 C ATOM 175 CZ PHE A 11 3.931 -3.994 0.819 1.00 0.00 C ATOM 176 OXT PHE A 11 -0.867 -2.973 5.754 1.00 0.00 O ATOM 0 H PHE A 11 -1.931 -4.041 2.276 1.00 0.00 H new ATOM 0 HA PHE A 11 0.443 -4.311 4.073 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.221 -2.024 2.165 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.740 -1.758 3.606 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.972 -2.777 3.849 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.619 -3.399 0.311 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.978 -3.630 2.665 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.624 -4.247 -0.874 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.804 -4.365 0.303 1.00 0.00 H new TER 186 PHE A 11