USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 109 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 168:sc= -0.0665 (180deg=-0.264) USER MOD Single : A 3 ASN : amide:sc= 1.05 K(o=1.1,f=0) USER MOD Single : A 4 THR OG1 : rot -66:sc= 0.818 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.129 1.278 -1.202 1.00 0.00 N ATOM 2 CA MET A 1 4.138 0.644 -2.043 1.00 0.00 C ATOM 3 C MET A 1 4.502 -0.737 -1.507 1.00 0.00 C ATOM 4 O MET A 1 5.575 -1.263 -1.801 1.00 0.00 O ATOM 5 CB MET A 1 5.390 1.520 -2.121 1.00 0.00 C ATOM 6 CG MET A 1 6.338 1.125 -3.242 1.00 0.00 C ATOM 7 SD MET A 1 7.520 2.427 -3.643 1.00 0.00 S ATOM 8 CE MET A 1 8.963 1.863 -2.744 1.00 0.00 C ATOM 0 H1 MET A 1 3.044 2.282 -1.459 1.00 0.00 H new ATOM 0 H2 MET A 1 2.213 0.806 -1.343 1.00 0.00 H new ATOM 0 H3 MET A 1 3.410 1.199 -0.204 1.00 0.00 H new ATOM 0 HA MET A 1 3.721 0.528 -3.044 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.089 2.558 -2.259 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.921 1.466 -1.171 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.880 0.224 -2.954 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.759 0.878 -4.132 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.782 2.566 -2.893 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.728 1.800 -1.681 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.258 0.879 -3.109 1.00 0.00 H new ATOM 18 N GLU A 2 3.602 -1.318 -0.720 1.00 0.00 N ATOM 19 CA GLU A 2 3.830 -2.638 -0.143 1.00 0.00 C ATOM 20 C GLU A 2 5.094 -2.646 0.712 1.00 0.00 C ATOM 21 O GLU A 2 5.753 -3.675 0.853 1.00 0.00 O ATOM 22 CB GLU A 2 3.943 -3.689 -1.249 1.00 0.00 C ATOM 23 CG GLU A 2 2.666 -3.864 -2.054 1.00 0.00 C ATOM 24 CD GLU A 2 1.632 -4.707 -1.333 1.00 0.00 C ATOM 25 OE1 GLU A 2 1.933 -5.195 -0.224 1.00 0.00 O ATOM 26 OE2 GLU A 2 0.522 -4.878 -1.879 1.00 0.00 O ATOM 0 H GLU A 2 2.709 -0.896 -0.467 1.00 0.00 H new ATOM 0 HA GLU A 2 2.979 -2.881 0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.752 -3.409 -1.923 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.216 -4.646 -0.803 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.242 -2.884 -2.273 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.905 -4.329 -3.011 1.00 0.00 H new ATOM 33 N ASN A 3 5.425 -1.491 1.280 1.00 0.00 N ATOM 34 CA ASN A 3 6.610 -1.364 2.120 1.00 0.00 C ATOM 35 C ASN A 3 6.306 -0.541 3.368 1.00 0.00 C ATOM 36 O ASN A 3 5.290 0.150 3.438 1.00 0.00 O ATOM 37 CB ASN A 3 7.752 -0.717 1.334 1.00 0.00 C ATOM 38 CG ASN A 3 8.527 -1.723 0.506 1.00 0.00 C ATOM 39 OD1 ASN A 3 9.530 -2.276 0.958 1.00 0.00 O ATOM 40 ND2 ASN A 3 8.065 -1.966 -0.715 1.00 0.00 N ATOM 0 H ASN A 3 4.889 -0.630 1.174 1.00 0.00 H new ATOM 0 HA ASN A 3 6.913 -2.364 2.430 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.347 0.054 0.678 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.431 -0.221 2.027 1.00 0.00 H new ATOM 0 HD21 ASN A 3 8.545 -2.634 -1.318 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.230 -1.485 -1.049 1.00 0.00 H new ATOM 47 N THR A 4 7.196 -0.619 4.353 1.00 0.00 N ATOM 48 CA THR A 4 7.023 0.117 5.599 1.00 0.00 C ATOM 49 C THR A 4 7.526 1.550 5.465 1.00 0.00 C ATOM 50 O THR A 4 8.412 1.979 6.204 1.00 0.00 O ATOM 51 CB THR A 4 7.764 -0.567 6.764 1.00 0.00 C ATOM 52 OG1 THR A 4 7.653 0.228 7.949 1.00 0.00 O ATOM 53 CG2 THR A 4 9.231 -0.778 6.423 1.00 0.00 C ATOM 0 H THR A 4 8.044 -1.185 4.311 1.00 0.00 H new ATOM 0 HA THR A 4 5.954 0.127 5.814 1.00 0.00 H new ATOM 0 HB THR A 4 7.305 -1.540 6.936 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.137 1.071 7.824 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.733 -1.262 7.260 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.312 -1.409 5.538 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.701 0.186 6.226 1.00 0.00 H new ATOM 61 N SER A 5 6.956 2.286 4.516 1.00 0.00 N ATOM 62 CA SER A 5 7.349 3.671 4.283 1.00 0.00 C ATOM 63 C SER A 5 6.150 4.511 3.855 1.00 0.00 C ATOM 64 O SER A 5 5.843 5.534 4.469 1.00 0.00 O ATOM 65 CB SER A 5 8.442 3.740 3.215 1.00 0.00 C ATOM 66 OG SER A 5 8.351 4.942 2.470 1.00 0.00 O ATOM 0 H SER A 5 6.221 1.946 3.896 1.00 0.00 H new ATOM 0 HA SER A 5 7.738 4.075 5.218 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.422 3.675 3.688 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.354 2.885 2.544 1.00 0.00 H new ATOM 0 HG SER A 5 9.061 4.963 1.795 1.00 0.00 H new ATOM 72 N ILE A 6 5.475 4.073 2.797 1.00 0.00 N ATOM 73 CA ILE A 6 4.309 4.783 2.287 1.00 0.00 C ATOM 74 C ILE A 6 3.056 4.422 3.077 1.00 0.00 C ATOM 75 O ILE A 6 2.317 5.298 3.526 1.00 0.00 O ATOM 76 CB ILE A 6 4.070 4.475 0.797 1.00 0.00 C ATOM 77 CG1 ILE A 6 5.321 4.804 -0.021 1.00 0.00 C ATOM 78 CG2 ILE A 6 2.872 5.258 0.281 1.00 0.00 C ATOM 79 CD1 ILE A 6 5.742 6.253 0.075 1.00 0.00 C ATOM 0 H ILE A 6 5.716 3.230 2.277 1.00 0.00 H new ATOM 0 HA ILE A 6 4.513 5.848 2.401 1.00 0.00 H new ATOM 0 HB ILE A 6 3.858 3.411 0.690 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.143 4.172 0.317 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.137 4.556 -1.066 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.715 5.030 -0.773 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.984 4.980 0.848 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.057 6.326 0.398 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.635 6.413 -0.529 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.937 6.891 -0.290 1.00 0.00 H new ATOM 0 HD13 ILE A 6 5.958 6.501 1.114 1.00 0.00 H new ATOM 91 N THR A 7 2.823 3.124 3.245 1.00 0.00 N ATOM 92 CA THR A 7 1.660 2.645 3.981 1.00 0.00 C ATOM 93 C THR A 7 1.687 3.129 5.426 1.00 0.00 C ATOM 94 O THR A 7 0.640 3.346 6.038 1.00 0.00 O ATOM 95 CB THR A 7 1.580 1.107 3.968 1.00 0.00 C ATOM 96 OG1 THR A 7 0.331 0.676 4.520 1.00 0.00 O ATOM 97 CG2 THR A 7 2.728 0.499 4.762 1.00 0.00 C ATOM 0 H THR A 7 3.425 2.385 2.881 1.00 0.00 H new ATOM 0 HA THR A 7 0.781 3.051 3.481 1.00 0.00 H new ATOM 0 HB THR A 7 1.655 0.770 2.934 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.288 -0.303 4.507 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.651 -0.588 4.739 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.677 0.805 4.322 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.679 0.844 5.795 1.00 0.00 H new ATOM 105 N ILE A 8 2.889 3.297 5.967 1.00 0.00 N ATOM 106 CA ILE A 8 3.051 3.757 7.340 1.00 0.00 C ATOM 107 C ILE A 8 2.985 5.279 7.422 1.00 0.00 C ATOM 108 O ILE A 8 2.493 5.837 8.402 1.00 0.00 O ATOM 109 CB ILE A 8 4.386 3.280 7.940 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.561 3.842 7.138 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.439 1.760 7.973 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.152 5.101 7.732 1.00 0.00 C ATOM 0 H ILE A 8 3.765 3.121 5.475 1.00 0.00 H new ATOM 0 HA ILE A 8 2.230 3.328 7.915 1.00 0.00 H new ATOM 0 HB ILE A 8 4.460 3.649 8.963 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.340 3.082 7.069 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.229 4.051 6.121 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.389 1.438 8.400 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.620 1.381 8.584 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.346 1.371 6.959 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.980 5.442 7.111 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.387 5.877 7.775 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.515 4.893 8.738 1.00 0.00 H new ATOM 124 N GLU A 9 3.482 5.943 6.383 1.00 0.00 N ATOM 125 CA GLU A 9 3.478 7.401 6.337 1.00 0.00 C ATOM 126 C GLU A 9 2.052 7.943 6.377 1.00 0.00 C ATOM 127 O GLU A 9 1.792 8.995 6.962 1.00 0.00 O ATOM 128 CB GLU A 9 4.188 7.895 5.075 1.00 0.00 C ATOM 129 CG GLU A 9 5.634 8.301 5.310 1.00 0.00 C ATOM 130 CD GLU A 9 6.453 8.306 4.033 1.00 0.00 C ATOM 131 OE1 GLU A 9 7.693 8.419 4.124 1.00 0.00 O ATOM 132 OE2 GLU A 9 5.852 8.196 2.944 1.00 0.00 O ATOM 0 H GLU A 9 3.892 5.496 5.563 1.00 0.00 H new ATOM 0 HA GLU A 9 4.012 7.768 7.213 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.158 7.109 4.320 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.641 8.747 4.670 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.660 9.294 5.758 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.088 7.616 6.026 1.00 0.00 H new ATOM 139 N PHE A 10 1.132 7.217 5.750 1.00 0.00 N ATOM 140 CA PHE A 10 -0.268 7.625 5.712 1.00 0.00 C ATOM 141 C PHE A 10 -1.002 7.166 6.968 1.00 0.00 C ATOM 142 O PHE A 10 -1.738 7.936 7.586 1.00 0.00 O ATOM 143 CB PHE A 10 -0.953 7.054 4.469 1.00 0.00 C ATOM 144 CG PHE A 10 -2.330 7.609 4.236 1.00 0.00 C ATOM 145 CD1 PHE A 10 -3.442 6.784 4.291 1.00 0.00 C ATOM 146 CD2 PHE A 10 -2.511 8.955 3.961 1.00 0.00 C ATOM 147 CE1 PHE A 10 -4.709 7.292 4.076 1.00 0.00 C ATOM 148 CE2 PHE A 10 -3.776 9.468 3.746 1.00 0.00 C ATOM 149 CZ PHE A 10 -4.876 8.636 3.804 1.00 0.00 C ATOM 0 H PHE A 10 1.330 6.344 5.262 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.303 8.714 5.670 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.334 7.260 3.596 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.018 5.970 4.565 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.317 5.733 4.504 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.654 9.610 3.914 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.568 6.639 4.121 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.904 10.519 3.533 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.866 9.035 3.637 1.00 0.00 H new ATOM 159 N SER A 11 -0.798 5.906 7.339 1.00 0.00 N ATOM 160 CA SER A 11 -1.444 5.342 8.518 1.00 0.00 C ATOM 161 C SER A 11 -1.025 6.093 9.779 1.00 0.00 C ATOM 162 O SER A 11 -1.776 6.163 10.751 1.00 0.00 O ATOM 163 CB SER A 11 -1.096 3.858 8.656 1.00 0.00 C ATOM 164 OG SER A 11 -1.547 3.342 9.896 1.00 0.00 O ATOM 0 H SER A 11 -0.190 5.256 6.840 1.00 0.00 H new ATOM 0 HA SER A 11 -2.522 5.446 8.395 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.549 3.297 7.839 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.017 3.725 8.574 1.00 0.00 H new ATOM 0 HG SER A 11 -1.314 2.392 9.959 1.00 0.00 H new ATOM 170 N SER A 12 0.181 6.653 9.753 1.00 0.00 N ATOM 171 CA SER A 12 0.703 7.396 10.894 1.00 0.00 C ATOM 172 C SER A 12 0.222 8.843 10.865 1.00 0.00 C ATOM 173 O SER A 12 -0.334 9.345 11.843 1.00 0.00 O ATOM 174 CB SER A 12 2.232 7.354 10.900 1.00 0.00 C ATOM 175 OG SER A 12 2.762 8.205 11.902 1.00 0.00 O ATOM 0 H SER A 12 0.814 6.606 8.955 1.00 0.00 H new ATOM 0 HA SER A 12 0.331 6.926 11.804 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.570 6.332 11.070 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.611 7.656 9.924 1.00 0.00 H new ATOM 0 HG SER A 12 3.741 8.159 11.886 1.00 0.00 H new ATOM 181 N LYS A 13 0.441 9.511 9.737 1.00 0.00 N ATOM 182 CA LYS A 13 0.031 10.900 9.578 1.00 0.00 C ATOM 183 C LYS A 13 -1.440 11.078 9.940 1.00 0.00 C ATOM 184 O LYS A 13 -1.850 12.138 10.413 1.00 0.00 O ATOM 185 CB LYS A 13 0.273 11.364 8.140 1.00 0.00 C ATOM 186 CG LYS A 13 1.659 11.941 7.912 1.00 0.00 C ATOM 187 CD LYS A 13 1.648 13.008 6.830 1.00 0.00 C ATOM 188 CE LYS A 13 1.384 14.388 7.411 1.00 0.00 C ATOM 189 NZ LYS A 13 2.636 15.038 7.888 1.00 0.00 N ATOM 0 H LYS A 13 0.901 9.111 8.919 1.00 0.00 H new ATOM 0 HA LYS A 13 0.630 11.509 10.255 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.124 10.521 7.465 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.472 12.116 7.880 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.034 12.369 8.842 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.345 11.142 7.630 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.605 13.009 6.308 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.883 12.771 6.091 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.914 15.017 6.655 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.680 14.305 8.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.413 15.977 8.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.072 14.451 8.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.298 15.141 7.093 1.00 0.00 H new ATOM 203 N PHE A 14 -2.231 10.034 9.715 1.00 0.00 N ATOM 204 CA PHE A 14 -3.656 10.075 10.018 1.00 0.00 C ATOM 205 C PHE A 14 -4.186 8.679 10.333 1.00 0.00 C ATOM 206 O PHE A 14 -3.816 7.703 9.682 1.00 0.00 O ATOM 207 CB PHE A 14 -4.432 10.673 8.842 1.00 0.00 C ATOM 208 CG PHE A 14 -5.923 10.597 9.007 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.680 9.756 8.208 1.00 0.00 C ATOM 210 CD2 PHE A 14 -6.568 11.367 9.962 1.00 0.00 C ATOM 211 CE1 PHE A 14 -8.052 9.685 8.358 1.00 0.00 C ATOM 212 CE2 PHE A 14 -7.939 11.301 10.116 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.683 10.458 9.314 1.00 0.00 C ATOM 0 H PHE A 14 -1.909 9.149 9.324 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.797 10.705 10.896 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.141 11.716 8.718 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.149 10.152 7.928 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.193 9.149 7.459 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -5.991 12.027 10.594 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.631 9.026 7.728 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.429 11.908 10.863 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.755 10.403 9.434 1.00 0.00 H new TER 223 PHE A 14