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= 0.861 X(o=1.6,f=1.3) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.00151 USER MOD Set 1.3: A 6 THR OG1 : rot 171:sc= 0.753 USER MOD Single : A 7 CYS SG : rot 71:sc= 0.142 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 46.906 25.183 27.016 1.00 0.00 N ATOM 23 CA ASN A 3 47.494 23.921 26.550 1.00 0.00 C ATOM 24 C ASN A 3 46.653 23.256 25.433 1.00 0.00 C ATOM 25 O ASN A 3 45.554 22.737 25.697 1.00 0.00 O ATOM 26 CB ASN A 3 47.645 22.994 27.772 1.00 0.00 C ATOM 27 CG ASN A 3 48.391 21.723 27.377 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.475 21.778 26.815 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.832 20.563 27.621 1.00 0.00 N ATOM 0 HA ASN A 3 48.468 24.118 26.102 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.185 23.510 28.565 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.662 22.740 28.169 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.302 19.702 27.342 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.927 20.521 28.090 1.00 0.00 H new ATOM 36 N LEU A 4 47.175 23.244 24.207 1.00 0.00 N ATOM 37 CA LEU A 4 46.563 22.679 23.009 1.00 0.00 C ATOM 38 C LEU A 4 45.826 21.348 23.180 1.00 0.00 C ATOM 39 O LEU A 4 44.639 21.276 22.847 1.00 0.00 O ATOM 40 CB LEU A 4 47.580 22.608 21.846 1.00 0.00 C ATOM 41 CG LEU A 4 48.229 23.949 21.433 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.253 23.690 20.327 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.215 24.969 20.904 1.00 0.00 C ATOM 0 H LEU A 4 48.090 23.653 24.014 1.00 0.00 H new ATOM 0 HA LEU A 4 45.768 23.384 22.768 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.373 21.914 22.124 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.078 22.186 20.975 1.00 0.00 H new ATOM 0 HG LEU A 4 48.690 24.364 22.329 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.715 24.632 20.031 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.021 23.009 20.694 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.754 23.244 19.466 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.733 25.889 20.631 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.713 24.561 20.027 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.477 25.184 21.677 1.00 0.00 H new ATOM 55 N SER A 5 46.484 20.299 23.688 1.00 0.00 N ATOM 56 CA SER A 5 45.854 18.961 23.872 1.00 0.00 C ATOM 57 C SER A 5 44.623 19.061 24.771 1.00 0.00 C ATOM 58 O SER A 5 43.559 18.562 24.415 1.00 0.00 O ATOM 59 CB SER A 5 46.854 17.924 24.386 1.00 0.00 C ATOM 60 OG SER A 5 47.439 18.302 25.623 1.00 0.00 O ATOM 0 H SER A 5 47.459 20.339 23.984 1.00 0.00 H new ATOM 0 HA SER A 5 45.523 18.613 22.894 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.350 16.965 24.504 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.640 17.782 23.644 1.00 0.00 H new ATOM 0 HG SER A 5 48.069 17.609 25.912 1.00 0.00 H new ATOM 66 N THR A 6 44.734 19.739 25.914 1.00 0.00 N ATOM 67 CA THR A 6 43.614 19.944 26.856 1.00 0.00 C ATOM 68 C THR A 6 42.500 20.752 26.172 1.00 0.00 C ATOM 69 O THR A 6 41.328 20.446 26.361 1.00 0.00 O ATOM 70 CB THR A 6 44.070 20.655 28.134 1.00 0.00 C ATOM 71 OG1 THR A 6 45.203 20.005 28.670 1.00 0.00 O ATOM 72 CG2 THR A 6 43.007 20.629 29.228 1.00 0.00 C ATOM 0 H THR A 6 45.607 20.168 26.222 1.00 0.00 H new ATOM 0 HA THR A 6 43.233 18.964 27.142 1.00 0.00 H new ATOM 0 HB THR A 6 44.280 21.685 27.847 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.575 20.544 29.399 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.381 21.146 30.111 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.105 21.127 28.871 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.774 19.596 29.484 1.00 0.00 H new ATOM 80 N CYS A 7 42.841 21.766 25.367 1.00 0.00 N ATOM 81 CA CYS A 7 41.840 22.547 24.641 1.00 0.00 C ATOM 82 C CYS A 7 41.097 21.671 23.614 1.00 0.00 C ATOM 83 O CYS A 7 39.875 21.772 23.544 1.00 0.00 O ATOM 84 CB CYS A 7 42.465 23.783 23.977 1.00 0.00 C ATOM 85 SG CYS A 7 43.168 24.990 25.134 1.00 0.00 S ATOM 0 H CYS A 7 43.803 22.062 25.204 1.00 0.00 H new ATOM 0 HA CYS A 7 41.108 22.905 25.365 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.249 23.455 23.295 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.704 24.278 23.374 1.00 0.00 H new ATOM 0 HG CYS A 7 44.246 24.500 25.671 1.00 0.00 H new ATOM 90 N VAL A 8 41.787 20.809 22.849 1.00 0.00 N ATOM 91 CA VAL A 8 41.153 19.881 21.888 1.00 0.00 C ATOM 92 C VAL A 8 40.190 18.953 22.635 1.00 0.00 C ATOM 93 O VAL A 8 39.043 18.805 22.207 1.00 0.00 O ATOM 94 CB VAL A 8 42.201 19.092 21.066 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.575 17.974 20.224 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.930 20.029 20.099 1.00 0.00 C ATOM 0 H VAL A 8 42.804 20.733 22.877 1.00 0.00 H new ATOM 0 HA VAL A 8 40.583 20.464 21.164 1.00 0.00 H new ATOM 0 HB VAL A 8 42.883 18.652 21.794 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.357 17.455 19.669 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.065 17.268 20.879 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.858 18.403 19.525 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.664 19.462 19.527 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.209 20.481 19.417 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.436 20.812 20.663 1.00 0.00 H new ATOM 106 N LEU A 9 40.616 18.374 23.766 1.00 0.00 N ATOM 107 CA LEU A 9 39.766 17.522 24.606 1.00 0.00 C ATOM 108 C LEU A 9 38.556 18.342 25.081 1.00 0.00 C ATOM 109 O LEU A 9 37.429 17.860 25.075 1.00 0.00 O ATOM 110 CB LEU A 9 40.596 16.911 25.751 1.00 0.00 C ATOM 111 CG LEU A 9 41.603 15.848 25.269 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.619 15.567 26.372 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.916 14.530 24.905 1.00 0.00 C ATOM 0 H LEU A 9 41.564 18.485 24.125 1.00 0.00 H new ATOM 0 HA LEU A 9 39.376 16.676 24.040 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.135 17.707 26.265 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.922 16.460 26.480 1.00 0.00 H new ATOM 0 HG LEU A 9 42.090 16.245 24.378 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.330 14.815 26.029 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.152 16.485 26.618 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.102 15.199 27.258 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.663 13.810 24.571 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.398 14.136 25.780 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.196 14.704 24.105 1.00 0.00 H new ATOM 125 N GLY A 10 38.765 19.628 25.392 1.00 0.00 N ATOM 126 CA GLY A 10 37.723 20.566 25.820 1.00 0.00 C ATOM 127 C GLY A 10 36.706 20.766 24.692 1.00 0.00 C ATOM 128 O GLY A 10 35.496 20.755 24.953 1.00 0.00 O ATOM 0 H GLY A 10 39.690 20.055 25.351 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.222 20.185 26.710 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.171 21.522 26.091 1.00 0.00 H new ATOM 132 N LYS A 11 37.156 20.913 23.434 1.00 0.00 N ATOM 133 CA LYS A 11 36.281 21.056 22.248 1.00 0.00 C ATOM 134 C LYS A 11 35.456 19.775 22.118 1.00 0.00 C ATOM 135 O LYS A 11 34.252 19.858 21.928 1.00 0.00 O ATOM 136 CB LYS A 11 37.068 21.289 20.941 1.00 0.00 C ATOM 137 CG LYS A 11 37.937 22.551 20.852 1.00 0.00 C ATOM 138 CD LYS A 11 37.186 23.867 20.592 1.00 0.00 C ATOM 139 CE LYS A 11 38.234 24.951 20.290 1.00 0.00 C ATOM 140 NZ LYS A 11 37.646 26.190 19.737 1.00 0.00 N ATOM 0 H LYS A 11 38.150 20.937 23.205 1.00 0.00 H new ATOM 0 HA LYS A 11 35.652 21.934 22.395 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.712 20.425 20.778 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.354 21.314 20.118 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.494 22.651 21.783 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.669 22.409 20.056 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.498 23.756 19.754 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.588 24.144 21.460 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.775 25.190 21.206 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.963 24.555 19.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.401 26.881 19.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.153 25.973 18.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.970 26.588 20.420 1.00 0.00 H new ATOM 154 N LEU A 12 36.073 18.596 22.283 1.00 0.00 N ATOM 155 CA LEU A 12 35.385 17.285 22.240 1.00 0.00 C ATOM 156 C LEU A 12 34.286 17.258 23.322 1.00 0.00 C ATOM 157 O LEU A 12 33.172 16.818 23.028 1.00 0.00 O ATOM 158 CB LEU A 12 36.381 16.147 22.295 1.00 0.00 C ATOM 159 CG LEU A 12 37.220 16.016 21.007 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.466 15.157 21.248 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.422 15.369 19.868 1.00 0.00 C ATOM 0 H LEU A 12 37.076 18.519 22.452 1.00 0.00 H new ATOM 0 HA LEU A 12 34.875 17.141 21.287 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.049 16.297 23.143 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.847 15.213 22.471 1.00 0.00 H new ATOM 0 HG LEU A 12 37.504 17.030 20.725 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.040 15.081 20.324 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.082 15.618 22.020 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.164 14.161 21.571 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.050 15.296 18.980 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.101 14.372 20.169 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.547 15.979 19.644 1.00 0.00 H new ATOM 173 N SER A 13 34.530 17.802 24.531 1.00 0.00 N ATOM 174 CA SER A 13 33.517 17.822 25.601 1.00 0.00 C ATOM 175 C SER A 13 32.357 18.754 25.121 1.00 0.00 C ATOM 176 O SER A 13 31.216 18.474 25.480 1.00 0.00 O ATOM 177 CB SER A 13 34.091 18.371 26.917 1.00 0.00 C ATOM 178 OG SER A 13 35.056 17.466 27.428 1.00 0.00 O ATOM 0 H SER A 13 35.418 18.232 24.789 1.00 0.00 H new ATOM 0 HA SER A 13 33.172 16.806 25.792 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.546 19.347 26.748 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.291 18.514 27.643 1.00 0.00 H new ATOM 0 HG SER A 13 35.423 17.818 28.266 1.00 0.00 H new