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= 0.661 X(o=1.3,f=0.91) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.598 USER MOD Single : A 7 CYS SG : rot 68:sc= 0.413 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 78:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.823 24.300 27.043 1.00 0.00 N ATOM 23 CA ASN A 3 48.233 23.002 26.475 1.00 0.00 C ATOM 24 C ASN A 3 47.253 22.591 25.367 1.00 0.00 C ATOM 25 O ASN A 3 46.084 22.326 25.639 1.00 0.00 O ATOM 26 CB ASN A 3 48.339 21.920 27.562 1.00 0.00 C ATOM 27 CG ASN A 3 48.795 20.606 26.936 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.677 20.570 26.088 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.157 19.505 27.248 1.00 0.00 N ATOM 0 HA ASN A 3 49.227 23.109 26.041 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.045 22.232 28.332 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.374 21.786 28.051 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.397 18.628 26.786 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.421 19.525 27.953 1.00 0.00 H new ATOM 36 N LEU A 4 47.698 22.600 24.111 1.00 0.00 N ATOM 37 CA LEU A 4 46.899 22.291 22.918 1.00 0.00 C ATOM 38 C LEU A 4 45.962 21.080 23.023 1.00 0.00 C ATOM 39 O LEU A 4 44.762 21.240 22.804 1.00 0.00 O ATOM 40 CB LEU A 4 47.797 22.208 21.670 1.00 0.00 C ATOM 41 CG LEU A 4 48.371 23.568 21.219 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.424 23.354 20.133 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.290 24.491 20.646 1.00 0.00 C ATOM 0 H LEU A 4 48.665 22.832 23.884 1.00 0.00 H new ATOM 0 HA LEU A 4 46.212 23.132 22.825 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.623 21.526 21.874 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.223 21.777 20.850 1.00 0.00 H new ATOM 0 HG LEU A 4 48.804 24.035 22.103 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.825 24.318 19.820 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.231 22.736 20.526 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.968 22.855 19.278 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.742 25.435 20.342 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.827 24.016 19.781 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.532 24.679 21.406 1.00 0.00 H new ATOM 55 N SER A 5 46.454 19.875 23.339 1.00 0.00 N ATOM 56 CA SER A 5 45.587 18.684 23.477 1.00 0.00 C ATOM 57 C SER A 5 44.479 18.871 24.521 1.00 0.00 C ATOM 58 O SER A 5 43.321 18.549 24.250 1.00 0.00 O ATOM 59 CB SER A 5 46.405 17.405 23.722 1.00 0.00 C ATOM 60 OG SER A 5 47.396 17.591 24.729 1.00 0.00 O ATOM 0 H SER A 5 47.444 19.693 23.505 1.00 0.00 H new ATOM 0 HA SER A 5 45.080 18.562 22.520 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.735 16.597 24.017 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.885 17.098 22.793 1.00 0.00 H new ATOM 0 HG SER A 5 47.893 16.756 24.857 1.00 0.00 H new ATOM 66 N THR A 6 44.783 19.496 25.660 1.00 0.00 N ATOM 67 CA THR A 6 43.782 19.781 26.698 1.00 0.00 C ATOM 68 C THR A 6 42.763 20.794 26.158 1.00 0.00 C ATOM 69 O THR A 6 41.567 20.678 26.420 1.00 0.00 O ATOM 70 CB THR A 6 44.424 20.277 27.998 1.00 0.00 C ATOM 71 OG1 THR A 6 45.514 19.451 28.365 1.00 0.00 O ATOM 72 CG2 THR A 6 43.453 20.267 29.177 1.00 0.00 C ATOM 0 H THR A 6 45.723 19.818 25.891 1.00 0.00 H new ATOM 0 HA THR A 6 43.269 18.852 26.945 1.00 0.00 H new ATOM 0 HB THR A 6 44.743 21.299 27.794 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.912 19.785 29.196 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.962 20.628 30.071 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.605 20.915 28.956 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.098 19.251 29.347 1.00 0.00 H new ATOM 80 N CYS A 7 43.188 21.780 25.356 1.00 0.00 N ATOM 81 CA CYS A 7 42.270 22.744 24.749 1.00 0.00 C ATOM 82 C CYS A 7 41.324 22.013 23.753 1.00 0.00 C ATOM 83 O CYS A 7 40.146 22.384 23.673 1.00 0.00 O ATOM 84 CB CYS A 7 43.061 23.893 24.066 1.00 0.00 C ATOM 85 SG CYS A 7 44.120 24.868 25.212 1.00 0.00 S ATOM 0 H CYS A 7 44.168 21.928 25.114 1.00 0.00 H new ATOM 0 HA CYS A 7 41.653 23.198 25.525 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.688 23.470 23.281 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.354 24.567 23.581 1.00 0.00 H new ATOM 0 HG CYS A 7 45.101 24.126 25.634 1.00 0.00 H new ATOM 90 N VAL A 8 41.838 21.057 22.971 1.00 0.00 N ATOM 91 CA VAL A 8 41.039 20.225 22.041 1.00 0.00 C ATOM 92 C VAL A 8 40.011 19.389 22.823 1.00 0.00 C ATOM 93 O VAL A 8 38.852 19.357 22.402 1.00 0.00 O ATOM 94 CB VAL A 8 41.889 19.332 21.144 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.031 18.448 20.238 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.788 20.142 20.219 1.00 0.00 C ATOM 0 H VAL A 8 42.832 20.830 22.960 1.00 0.00 H new ATOM 0 HA VAL A 8 40.519 20.914 21.376 1.00 0.00 H new ATOM 0 HB VAL A 8 42.482 18.727 21.830 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.677 17.828 19.616 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.395 17.809 20.850 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.408 19.076 19.601 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.375 19.465 19.598 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.175 20.779 19.582 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.458 20.762 20.814 1.00 0.00 H new ATOM 106 N LEU A 9 40.364 18.874 24.021 1.00 0.00 N ATOM 107 CA LEU A 9 39.421 18.116 24.868 1.00 0.00 C ATOM 108 C LEU A 9 38.248 19.060 25.270 1.00 0.00 C ATOM 109 O LEU A 9 37.109 18.617 25.390 1.00 0.00 O ATOM 110 CB LEU A 9 40.130 17.529 26.129 1.00 0.00 C ATOM 111 CG LEU A 9 41.031 16.320 25.825 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.751 15.926 27.102 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.241 15.099 25.335 1.00 0.00 C ATOM 0 H LEU A 9 41.297 18.970 24.422 1.00 0.00 H new ATOM 0 HA LEU A 9 39.033 17.267 24.306 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.731 18.311 26.594 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.373 17.233 26.856 1.00 0.00 H new ATOM 0 HG LEU A 9 41.720 16.616 25.034 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.396 15.069 26.907 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.356 16.763 27.452 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.019 15.663 27.866 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.928 14.277 25.136 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.526 14.797 26.100 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.707 15.355 24.420 1.00 0.00 H new ATOM 125 N GLY A 10 38.523 20.345 25.455 1.00 0.00 N ATOM 126 CA GLY A 10 37.527 21.367 25.798 1.00 0.00 C ATOM 127 C GLY A 10 36.518 21.505 24.661 1.00 0.00 C ATOM 128 O GLY A 10 35.308 21.412 24.846 1.00 0.00 O ATOM 0 H GLY A 10 39.467 20.721 25.370 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.015 21.094 26.720 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.020 22.323 25.978 1.00 0.00 H new ATOM 132 N LYS A 11 37.020 21.625 23.421 1.00 0.00 N ATOM 133 CA LYS A 11 36.185 21.703 22.183 1.00 0.00 C ATOM 134 C LYS A 11 35.362 20.428 22.035 1.00 0.00 C ATOM 135 O LYS A 11 34.149 20.480 21.878 1.00 0.00 O ATOM 136 CB LYS A 11 37.028 21.933 20.908 1.00 0.00 C ATOM 137 CG LYS A 11 37.891 23.200 20.915 1.00 0.00 C ATOM 138 CD LYS A 11 37.109 24.522 20.988 1.00 0.00 C ATOM 139 CE LYS A 11 38.119 25.662 20.828 1.00 0.00 C ATOM 140 NZ LYS A 11 37.503 27.003 20.905 1.00 0.00 N ATOM 0 H LYS A 11 38.022 21.672 23.234 1.00 0.00 H new ATOM 0 HA LYS A 11 35.527 22.565 22.293 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.678 21.071 20.762 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.356 21.975 20.051 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.573 23.152 21.764 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.504 23.208 20.014 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.354 24.565 20.203 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.584 24.605 21.940 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.881 25.575 21.603 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.626 25.557 19.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.238 27.730 20.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.795 27.104 20.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.042 27.121 21.830 1.00 0.00 H new ATOM 154 N LEU A 12 35.997 19.261 22.173 1.00 0.00 N ATOM 155 CA LEU A 12 35.306 17.970 22.127 1.00 0.00 C ATOM 156 C LEU A 12 34.203 17.872 23.192 1.00 0.00 C ATOM 157 O LEU A 12 33.140 17.325 22.916 1.00 0.00 O ATOM 158 CB LEU A 12 36.342 16.810 22.264 1.00 0.00 C ATOM 159 CG LEU A 12 37.248 16.653 21.035 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.410 15.713 21.366 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.512 16.063 19.836 1.00 0.00 C ATOM 0 H LEU A 12 37.004 19.185 22.320 1.00 0.00 H new ATOM 0 HA LEU A 12 34.810 17.881 21.161 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.962 16.988 23.143 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.809 15.875 22.435 1.00 0.00 H new ATOM 0 HG LEU A 12 37.597 17.653 20.778 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.051 15.604 20.491 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.990 16.127 22.191 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.018 14.737 21.652 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.200 15.974 18.995 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.126 15.077 20.095 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.684 16.716 19.560 1.00 0.00 H new ATOM 173 N SER A 13 34.427 18.424 24.392 1.00 0.00 N ATOM 174 CA SER A 13 33.429 18.467 25.469 1.00 0.00 C ATOM 175 C SER A 13 32.226 19.310 25.047 1.00 0.00 C ATOM 176 O SER A 13 31.085 18.922 25.326 1.00 0.00 O ATOM 177 CB SER A 13 34.035 18.946 26.803 1.00 0.00 C ATOM 178 OG SER A 13 35.107 18.112 27.193 1.00 0.00 O ATOM 0 H SER A 13 35.315 18.858 24.645 1.00 0.00 H new ATOM 0 HA SER A 13 33.080 17.449 25.645 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.385 19.973 26.701 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.268 18.946 27.577 1.00 0.00 H new ATOM 0 HG SER A 13 35.907 18.344 26.677 1.00 0.00 H new