USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 85 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 3 ASN : amide:sc= 0.877 X(o=1.7,f=1.4) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.0857 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.695 USER MOD Single : A 7 CYS SG : rot 73:sc= 0.313 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.884 25.175 27.567 1.00 0.00 N ATOM 23 CA ASN A 3 47.622 24.012 27.071 1.00 0.00 C ATOM 24 C ASN A 3 46.907 23.370 25.871 1.00 0.00 C ATOM 25 O ASN A 3 45.751 22.969 25.984 1.00 0.00 O ATOM 26 CB ASN A 3 47.822 23.005 28.212 1.00 0.00 C ATOM 27 CG ASN A 3 48.494 21.752 27.681 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.455 21.811 26.934 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.981 20.587 27.982 1.00 0.00 N ATOM 0 HA ASN A 3 48.601 24.338 26.719 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.431 23.450 28.999 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.860 22.752 28.658 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.385 19.736 27.592 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.177 20.530 28.607 1.00 0.00 H new ATOM 36 N LEU A 4 47.600 23.264 24.734 1.00 0.00 N ATOM 37 CA LEU A 4 47.107 22.733 23.455 1.00 0.00 C ATOM 38 C LEU A 4 46.280 21.439 23.567 1.00 0.00 C ATOM 39 O LEU A 4 45.119 21.430 23.162 1.00 0.00 O ATOM 40 CB LEU A 4 48.281 22.577 22.465 1.00 0.00 C ATOM 41 CG LEU A 4 49.042 23.878 22.140 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.239 23.563 21.247 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.168 24.905 21.421 1.00 0.00 C ATOM 0 H LEU A 4 48.574 23.562 24.675 1.00 0.00 H new ATOM 0 HA LEU A 4 46.399 23.468 23.073 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.987 21.854 22.874 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.898 22.157 21.535 1.00 0.00 H new ATOM 0 HG LEU A 4 49.359 24.304 23.092 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.775 24.484 21.019 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.907 22.873 21.763 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.891 23.106 20.320 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.753 25.801 21.216 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.809 24.484 20.482 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.317 25.164 22.051 1.00 0.00 H new ATOM 55 N SER A 5 46.844 20.348 24.098 1.00 0.00 N ATOM 56 CA SER A 5 46.110 19.069 24.254 1.00 0.00 C ATOM 57 C SER A 5 44.849 19.224 25.111 1.00 0.00 C ATOM 58 O SER A 5 43.796 18.704 24.749 1.00 0.00 O ATOM 59 CB SER A 5 47.022 17.962 24.784 1.00 0.00 C ATOM 60 OG SER A 5 47.714 18.365 25.952 1.00 0.00 O ATOM 0 H SER A 5 47.808 20.317 24.430 1.00 0.00 H new ATOM 0 HA SER A 5 45.776 18.771 23.260 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.428 17.075 25.002 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.741 17.683 24.014 1.00 0.00 H new ATOM 0 HG SER A 5 48.285 17.632 26.263 1.00 0.00 H new ATOM 66 N THR A 6 44.926 19.972 26.217 1.00 0.00 N ATOM 67 CA THR A 6 43.778 20.243 27.100 1.00 0.00 C ATOM 68 C THR A 6 42.704 21.040 26.344 1.00 0.00 C ATOM 69 O THR A 6 41.517 20.751 26.482 1.00 0.00 O ATOM 70 CB THR A 6 44.210 20.989 28.374 1.00 0.00 C ATOM 71 OG1 THR A 6 45.310 20.330 28.966 1.00 0.00 O ATOM 72 CG2 THR A 6 43.119 21.024 29.442 1.00 0.00 C ATOM 0 H THR A 6 45.792 20.411 26.530 1.00 0.00 H new ATOM 0 HA THR A 6 43.357 19.286 27.407 1.00 0.00 H new ATOM 0 HB THR A 6 44.447 22.005 28.057 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.582 20.810 29.776 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.483 21.563 30.316 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.238 21.528 29.045 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.856 20.005 29.727 1.00 0.00 H new ATOM 80 N CYS A 7 43.102 22.013 25.512 1.00 0.00 N ATOM 81 CA CYS A 7 42.189 22.810 24.682 1.00 0.00 C ATOM 82 C CYS A 7 41.476 21.919 23.646 1.00 0.00 C ATOM 83 O CYS A 7 40.254 22.011 23.514 1.00 0.00 O ATOM 84 CB CYS A 7 42.941 23.967 24.024 1.00 0.00 C ATOM 85 SG CYS A 7 43.584 25.207 25.179 1.00 0.00 S ATOM 0 H CYS A 7 44.082 22.272 25.395 1.00 0.00 H new ATOM 0 HA CYS A 7 41.417 23.241 25.319 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.773 23.561 23.448 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.274 24.460 23.317 1.00 0.00 H new ATOM 0 HG CYS A 7 44.598 24.713 25.825 1.00 0.00 H new ATOM 90 N VAL A 8 42.202 21.018 22.960 1.00 0.00 N ATOM 91 CA VAL A 8 41.632 20.057 21.985 1.00 0.00 C ATOM 92 C VAL A 8 40.591 19.167 22.673 1.00 0.00 C ATOM 93 O VAL A 8 39.460 19.049 22.193 1.00 0.00 O ATOM 94 CB VAL A 8 42.730 19.220 21.299 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.167 18.050 20.477 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.549 20.093 20.342 1.00 0.00 C ATOM 0 H VAL A 8 43.213 20.932 23.065 1.00 0.00 H new ATOM 0 HA VAL A 8 41.135 20.623 21.197 1.00 0.00 H new ATOM 0 HB VAL A 8 43.345 18.823 22.107 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.988 17.499 20.019 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.603 17.384 21.130 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.510 18.436 19.698 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.320 19.487 19.866 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.893 20.510 19.578 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.018 20.903 20.900 1.00 0.00 H new ATOM 106 N LEU A 9 40.952 18.563 23.816 1.00 0.00 N ATOM 107 CA LEU A 9 40.032 17.738 24.599 1.00 0.00 C ATOM 108 C LEU A 9 38.805 18.558 25.024 1.00 0.00 C ATOM 109 O LEU A 9 37.676 18.091 24.889 1.00 0.00 O ATOM 110 CB LEU A 9 40.754 17.137 25.816 1.00 0.00 C ATOM 111 CG LEU A 9 41.756 16.025 25.458 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.613 15.686 26.674 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.056 14.744 25.005 1.00 0.00 C ATOM 0 H LEU A 9 41.887 18.635 24.218 1.00 0.00 H new ATOM 0 HA LEU A 9 39.683 16.914 23.977 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.281 17.932 26.343 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.011 16.736 26.505 1.00 0.00 H new ATOM 0 HG LEU A 9 42.368 16.402 24.639 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.320 14.898 26.413 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.160 16.573 26.992 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.972 15.344 27.487 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.803 13.988 24.763 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.414 14.377 25.806 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.451 14.952 24.122 1.00 0.00 H new ATOM 125 N GLY A 10 39.011 19.812 25.443 1.00 0.00 N ATOM 126 CA GLY A 10 37.933 20.732 25.820 1.00 0.00 C ATOM 127 C GLY A 10 36.966 20.940 24.658 1.00 0.00 C ATOM 128 O GLY A 10 35.758 20.857 24.861 1.00 0.00 O ATOM 0 H GLY A 10 39.942 20.220 25.531 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.394 20.335 26.680 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.356 21.690 26.123 1.00 0.00 H new ATOM 132 N LYS A 11 37.473 21.191 23.441 1.00 0.00 N ATOM 133 CA LYS A 11 36.644 21.354 22.230 1.00 0.00 C ATOM 134 C LYS A 11 35.897 20.060 21.901 1.00 0.00 C ATOM 135 O LYS A 11 34.727 20.125 21.547 1.00 0.00 O ATOM 136 CB LYS A 11 37.459 21.861 21.027 1.00 0.00 C ATOM 137 CG LYS A 11 37.999 23.292 21.182 1.00 0.00 C ATOM 138 CD LYS A 11 36.918 24.350 21.443 1.00 0.00 C ATOM 139 CE LYS A 11 37.531 25.754 21.460 1.00 0.00 C ATOM 140 NZ LYS A 11 36.496 26.775 21.743 1.00 0.00 N ATOM 0 H LYS A 11 38.473 21.288 23.265 1.00 0.00 H new ATOM 0 HA LYS A 11 35.904 22.124 22.447 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.298 21.185 20.862 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.833 21.817 20.135 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.715 23.311 22.004 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.544 23.562 20.278 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.151 24.292 20.671 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.428 24.150 22.396 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.315 25.805 22.216 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.001 25.962 20.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.932 27.719 21.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.762 26.738 21.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.066 26.586 22.671 1.00 0.00 H new ATOM 154 N LEU A 12 36.519 18.891 22.061 1.00 0.00 N ATOM 155 CA LEU A 12 35.859 17.586 21.825 1.00 0.00 C ATOM 156 C LEU A 12 34.696 17.425 22.833 1.00 0.00 C ATOM 157 O LEU A 12 33.583 17.091 22.431 1.00 0.00 O ATOM 158 CB LEU A 12 36.861 16.436 21.886 1.00 0.00 C ATOM 159 CG LEU A 12 37.763 16.348 20.636 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.936 15.402 20.903 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.000 15.816 19.417 1.00 0.00 C ATOM 0 H LEU A 12 37.492 18.812 22.357 1.00 0.00 H new ATOM 0 HA LEU A 12 35.444 17.558 20.817 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.487 16.555 22.770 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.320 15.497 22.002 1.00 0.00 H new ATOM 0 HG LEU A 12 38.114 17.358 20.426 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.567 15.346 20.016 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.522 15.777 21.742 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.555 14.409 21.141 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.671 15.770 18.559 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.619 14.818 19.634 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.167 16.481 19.190 1.00 0.00 H new ATOM 173 N SER A 13 34.920 17.760 24.114 1.00 0.00 N ATOM 174 CA SER A 13 33.872 17.704 25.138 1.00 0.00 C ATOM 175 C SER A 13 32.781 18.743 24.796 1.00 0.00 C ATOM 176 O SER A 13 31.611 18.450 24.985 1.00 0.00 O ATOM 177 CB SER A 13 34.437 18.003 26.534 1.00 0.00 C ATOM 178 OG SER A 13 35.310 16.966 26.951 1.00 0.00 O ATOM 0 H SER A 13 35.825 18.074 24.464 1.00 0.00 H new ATOM 0 HA SER A 13 33.454 16.698 25.150 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.972 18.953 26.520 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.620 18.108 27.248 1.00 0.00 H new ATOM 0 HG SER A 13 35.662 17.173 27.842 1.00 0.00 H new