USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 84 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 Set 1.1: A 4 THR OG1 : rot -55:sc= 0.256 USER MOD Set 1.2: A 7 TYR OH : rot 26:sc= 0.172 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -168:sc= -0.0285 (180deg=-0.23) USER MOD Single : A 2 ASN : amide:sc= -3.99! K(o=-4!,f=-1.2) USER MOD Single : A 8 THR OG1 : rot -78:sc= 0.248 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 4.136 2.213 11.073 1.00 0.00 N ATOM 8 CA MET A 1 3.655 2.935 9.900 1.00 0.00 C ATOM 9 C MET A 1 4.044 2.211 8.617 1.00 0.00 C ATOM 10 O MET A 1 5.202 2.251 8.202 1.00 0.00 O ATOM 11 CB MET A 1 4.230 4.354 9.871 1.00 0.00 C ATOM 12 CG MET A 1 3.949 5.161 11.126 1.00 0.00 C ATOM 13 SD MET A 1 2.185 5.368 11.441 1.00 0.00 S ATOM 14 CE MET A 1 2.222 6.342 12.943 1.00 0.00 C ATOM 0 H1 MET A 1 3.693 2.605 11.928 1.00 0.00 H new ATOM 0 H2 MET A 1 3.890 1.206 10.986 1.00 0.00 H new ATOM 0 H3 MET A 1 5.169 2.312 11.142 1.00 0.00 H new ATOM 0 HA MET A 1 2.568 2.984 9.964 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.308 4.295 9.724 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.819 4.884 9.011 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.411 4.668 11.981 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.415 6.142 11.034 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.202 6.553 13.265 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.742 5.787 13.724 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.744 7.280 12.755 1.00 0.00 H new ATOM 24 N ASN A 2 3.078 1.546 7.989 1.00 0.00 N ATOM 25 CA ASN A 2 3.349 0.835 6.746 1.00 0.00 C ATOM 26 C ASN A 2 3.040 1.709 5.545 1.00 0.00 C ATOM 27 O ASN A 2 1.904 2.135 5.337 1.00 0.00 O ATOM 28 CB ASN A 2 2.549 -0.465 6.650 1.00 0.00 C ATOM 29 CG ASN A 2 2.483 -1.007 5.225 1.00 0.00 C ATOM 30 OD1 ASN A 2 1.540 -1.710 4.865 1.00 0.00 O ATOM 31 ND2 ASN A 2 3.484 -0.679 4.402 1.00 0.00 N ATOM 0 H ASN A 2 2.114 1.485 8.316 1.00 0.00 H new ATOM 0 HA ASN A 2 4.410 0.586 6.748 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.001 -1.215 7.300 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.537 -0.293 7.017 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.483 -1.014 3.439 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.249 -0.094 4.737 1.00 0.00 H new ATOM 38 N TRP A 3 4.070 1.966 4.762 1.00 0.00 N ATOM 39 CA TRP A 3 3.950 2.763 3.562 1.00 0.00 C ATOM 40 C TRP A 3 5.204 2.624 2.725 1.00 0.00 C ATOM 41 O TRP A 3 5.195 1.926 1.712 1.00 0.00 O ATOM 42 CB TRP A 3 3.662 4.229 3.898 1.00 0.00 C ATOM 43 CG TRP A 3 4.570 4.832 4.924 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.520 4.662 6.273 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.658 5.717 4.674 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.503 5.405 6.880 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.218 6.061 5.914 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.205 6.249 3.513 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.302 6.923 6.024 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.286 7.104 3.617 1.00 0.00 C ATOM 51 CH2 TRP A 3 7.824 7.437 4.867 1.00 0.00 C ATOM 0 H TRP A 3 5.015 1.626 4.943 1.00 0.00 H new ATOM 0 HA TRP A 3 3.104 2.396 2.981 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.732 4.817 2.983 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.634 4.310 4.251 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.810 4.034 6.791 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.672 5.459 7.884 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.793 5.999 2.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.718 7.179 6.987 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.722 7.521 2.722 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.666 8.111 4.919 1.00 0.00 H new ATOM 62 N THR A 4 6.287 3.241 3.189 1.00 0.00 N ATOM 63 CA THR A 4 7.558 3.219 2.497 1.00 0.00 C ATOM 64 C THR A 4 7.368 3.102 0.985 1.00 0.00 C ATOM 65 O THR A 4 8.216 2.555 0.278 1.00 0.00 O ATOM 66 CB THR A 4 8.443 2.068 3.009 1.00 0.00 C ATOM 67 OG1 THR A 4 9.793 2.301 2.617 1.00 0.00 O ATOM 68 CG2 THR A 4 7.971 0.719 2.480 1.00 0.00 C ATOM 0 H THR A 4 6.301 3.771 4.060 1.00 0.00 H new ATOM 0 HA THR A 4 8.058 4.165 2.706 1.00 0.00 H new ATOM 0 HB THR A 4 8.371 2.038 4.096 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.835 2.421 1.645 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.620 -0.069 2.863 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.947 0.538 2.808 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.008 0.722 1.391 1.00 0.00 H new ATOM 76 N GLY A 5 6.257 3.648 0.493 1.00 0.00 N ATOM 77 CA GLY A 5 5.954 3.565 -0.918 1.00 0.00 C ATOM 78 C GLY A 5 4.884 4.548 -1.359 1.00 0.00 C ATOM 79 O GLY A 5 4.107 4.257 -2.265 1.00 0.00 O ATOM 0 H GLY A 5 5.564 4.146 1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.864 3.748 -1.490 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.627 2.552 -1.154 1.00 0.00 H new ATOM 83 N LEU A 6 4.831 5.707 -0.710 1.00 0.00 N ATOM 84 CA LEU A 6 3.844 6.734 -1.053 1.00 0.00 C ATOM 85 C LEU A 6 4.497 7.986 -1.632 1.00 0.00 C ATOM 86 O LEU A 6 3.902 9.064 -1.637 1.00 0.00 O ATOM 87 CB LEU A 6 3.038 7.109 0.179 1.00 0.00 C ATOM 88 CG LEU A 6 3.856 7.260 1.464 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.722 8.511 1.422 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.949 7.285 2.679 1.00 0.00 C ATOM 0 H LEU A 6 5.456 5.961 0.055 1.00 0.00 H new ATOM 0 HA LEU A 6 3.189 6.314 -1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.519 8.047 -0.016 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.273 6.349 0.340 1.00 0.00 H new ATOM 0 HG LEU A 6 4.515 6.395 1.541 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.291 8.591 2.348 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.409 8.450 0.578 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.087 9.390 1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.552 7.393 3.581 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.259 8.125 2.601 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.383 6.355 2.730 1.00 0.00 H new ATOM 102 N TYR A 7 5.713 7.831 -2.121 1.00 0.00 N ATOM 103 CA TYR A 7 6.461 8.939 -2.703 1.00 0.00 C ATOM 104 C TYR A 7 6.946 8.597 -4.107 1.00 0.00 C ATOM 105 O TYR A 7 6.932 9.440 -5.003 1.00 0.00 O ATOM 106 CB TYR A 7 7.652 9.306 -1.815 1.00 0.00 C ATOM 107 CG TYR A 7 8.426 8.106 -1.339 1.00 0.00 C ATOM 108 CD1 TYR A 7 7.793 7.126 -0.603 1.00 0.00 C ATOM 109 CD2 TYR A 7 9.774 7.940 -1.634 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.456 6.017 -0.170 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.460 6.821 -1.197 1.00 0.00 C ATOM 112 CZ TYR A 7 9.794 5.859 -0.464 1.00 0.00 C ATOM 113 OH TYR A 7 10.466 4.740 -0.029 1.00 0.00 O ATOM 0 H TYR A 7 6.211 6.941 -2.128 1.00 0.00 H new ATOM 0 HA TYR A 7 5.790 9.795 -2.770 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.320 9.966 -2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.294 9.866 -0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.746 7.240 -0.364 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.291 8.693 -2.210 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.935 5.264 0.402 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.508 6.701 -1.427 1.00 0.00 H new ATOM 0 HH TYR A 7 9.832 4.002 0.089 1.00 0.00 H new ATOM 123 N THR A 8 7.376 7.352 -4.290 1.00 0.00 N ATOM 124 CA THR A 8 7.867 6.893 -5.584 1.00 0.00 C ATOM 125 C THR A 8 7.427 5.464 -5.864 1.00 0.00 C ATOM 126 O THR A 8 7.902 4.830 -6.805 1.00 0.00 O ATOM 127 CB THR A 8 9.403 6.958 -5.656 1.00 0.00 C ATOM 128 OG1 THR A 8 9.972 6.149 -4.620 1.00 0.00 O ATOM 129 CG2 THR A 8 9.895 8.391 -5.516 1.00 0.00 C ATOM 0 H THR A 8 7.394 6.643 -3.557 1.00 0.00 H new ATOM 0 HA THR A 8 7.442 7.559 -6.335 1.00 0.00 H new ATOM 0 HB THR A 8 9.716 6.580 -6.629 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.930 6.631 -3.768 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.984 8.409 -5.570 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.481 8.998 -6.321 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.573 8.794 -4.556 1.00 0.00 H new ATOM 137 N LEU A 9 6.513 4.965 -5.043 1.00 0.00 N ATOM 138 CA LEU A 9 6.013 3.604 -5.195 1.00 0.00 C ATOM 139 C LEU A 9 4.516 3.534 -4.915 1.00 0.00 C ATOM 140 O LEU A 9 3.963 2.456 -4.710 1.00 0.00 O ATOM 141 CB LEU A 9 6.768 2.658 -4.264 1.00 0.00 C ATOM 142 CG LEU A 9 8.277 2.594 -4.497 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.952 1.819 -3.382 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.585 1.963 -5.847 1.00 0.00 C ATOM 0 H LEU A 9 6.102 5.481 -4.265 1.00 0.00 H new ATOM 0 HA LEU A 9 6.179 3.296 -6.227 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.587 2.964 -3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.355 1.655 -4.376 1.00 0.00 H new ATOM 0 HG LEU A 9 8.668 3.611 -4.498 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.026 1.783 -3.563 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.761 2.312 -2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.555 0.804 -3.352 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.664 1.927 -5.994 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.180 0.951 -5.877 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.131 2.558 -6.639 1.00 0.00 H new ATOM 156 N LEU A 10 3.874 4.697 -4.897 1.00 0.00 N ATOM 157 CA LEU A 10 2.437 4.795 -4.655 1.00 0.00 C ATOM 158 C LEU A 10 1.675 3.708 -5.407 1.00 0.00 C ATOM 159 O LEU A 10 1.160 2.767 -4.803 1.00 0.00 O ATOM 160 CB LEU A 10 1.925 6.175 -5.074 1.00 0.00 C ATOM 161 CG LEU A 10 2.493 7.353 -4.276 1.00 0.00 C ATOM 162 CD1 LEU A 10 3.961 7.581 -4.607 1.00 0.00 C ATOM 163 CD2 LEU A 10 1.685 8.614 -4.542 1.00 0.00 C ATOM 0 H LEU A 10 4.332 5.596 -5.049 1.00 0.00 H new ATOM 0 HA LEU A 10 2.265 4.655 -3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.157 6.326 -6.128 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.839 6.185 -4.982 1.00 0.00 H new ATOM 0 HG LEU A 10 2.420 7.109 -3.216 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.338 8.423 -4.027 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.533 6.686 -4.362 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.065 7.798 -5.670 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.102 9.441 -3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.724 8.854 -5.605 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.649 8.452 -4.245 1.00 0.00 H new