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= 0.939 X(o=1.8,f=1.6) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.142 USER MOD Set 1.3: A 6 THR OG1 : rot 176:sc= 0.705 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 62:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.156 25.518 25.193 1.00 0.00 N ATOM 23 CA ASN A 3 47.807 24.205 25.089 1.00 0.00 C ATOM 24 C ASN A 3 46.972 23.280 24.187 1.00 0.00 C ATOM 25 O ASN A 3 45.864 22.910 24.577 1.00 0.00 O ATOM 26 CB ASN A 3 47.992 23.602 26.495 1.00 0.00 C ATOM 27 CG ASN A 3 48.526 22.177 26.416 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.500 21.888 25.742 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.870 21.226 27.039 1.00 0.00 N ATOM 0 HA ASN A 3 48.793 24.318 24.637 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.681 24.220 27.071 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.039 23.608 27.025 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.177 20.257 26.957 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.054 21.456 27.606 1.00 0.00 H new ATOM 36 N LEU A 4 47.493 22.888 23.018 1.00 0.00 N ATOM 37 CA LEU A 4 46.818 22.055 22.007 1.00 0.00 C ATOM 38 C LEU A 4 45.972 20.887 22.543 1.00 0.00 C ATOM 39 O LEU A 4 44.776 20.847 22.258 1.00 0.00 O ATOM 40 CB LEU A 4 47.820 21.587 20.928 1.00 0.00 C ATOM 41 CG LEU A 4 47.629 22.301 19.578 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.764 21.933 18.626 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.310 21.910 18.902 1.00 0.00 C ATOM 0 H LEU A 4 48.437 23.152 22.736 1.00 0.00 H new ATOM 0 HA LEU A 4 46.076 22.717 21.559 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.836 21.761 21.284 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.713 20.512 20.782 1.00 0.00 H new ATOM 0 HG LEU A 4 47.621 23.371 19.787 1.00 0.00 H new ATOM 0 HD11 LEU A 4 48.620 22.443 17.674 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.716 22.237 19.060 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.767 20.855 18.463 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.217 22.438 17.953 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.298 20.835 18.722 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.476 22.179 19.550 1.00 0.00 H new ATOM 55 N SER A 5 46.539 19.963 23.327 1.00 0.00 N ATOM 56 CA SER A 5 45.787 18.831 23.903 1.00 0.00 C ATOM 57 C SER A 5 44.572 19.294 24.717 1.00 0.00 C ATOM 58 O SER A 5 43.460 18.803 24.514 1.00 0.00 O ATOM 59 CB SER A 5 46.709 17.912 24.714 1.00 0.00 C ATOM 60 OG SER A 5 47.459 18.619 25.691 1.00 0.00 O ATOM 0 H SER A 5 47.527 19.974 23.582 1.00 0.00 H new ATOM 0 HA SER A 5 45.391 18.248 23.072 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.111 17.144 25.205 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.392 17.399 24.037 1.00 0.00 H new ATOM 0 HG SER A 5 48.029 17.992 26.182 1.00 0.00 H new ATOM 66 N THR A 6 44.746 20.285 25.595 1.00 0.00 N ATOM 67 CA THR A 6 43.660 20.874 26.401 1.00 0.00 C ATOM 68 C THR A 6 42.651 21.599 25.502 1.00 0.00 C ATOM 69 O THR A 6 41.455 21.561 25.780 1.00 0.00 O ATOM 70 CB THR A 6 44.206 21.824 27.477 1.00 0.00 C ATOM 71 OG1 THR A 6 45.254 21.203 28.192 1.00 0.00 O ATOM 72 CG2 THR A 6 43.158 22.190 28.529 1.00 0.00 C ATOM 0 H THR A 6 45.656 20.711 25.773 1.00 0.00 H new ATOM 0 HA THR A 6 43.148 20.058 26.911 1.00 0.00 H new ATOM 0 HB THR A 6 44.531 22.715 26.940 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.637 21.840 28.830 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.600 22.863 29.264 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.314 22.683 28.046 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.812 21.285 29.028 1.00 0.00 H new ATOM 80 N CYS A 7 43.089 22.266 24.426 1.00 0.00 N ATOM 81 CA CYS A 7 42.210 22.944 23.471 1.00 0.00 C ATOM 82 C CYS A 7 41.283 21.934 22.780 1.00 0.00 C ATOM 83 O CYS A 7 40.080 22.181 22.683 1.00 0.00 O ATOM 84 CB CYS A 7 43.020 23.723 22.426 1.00 0.00 C ATOM 85 SG CYS A 7 43.981 25.109 23.068 1.00 0.00 S ATOM 0 H CYS A 7 44.079 22.349 24.193 1.00 0.00 H new ATOM 0 HA CYS A 7 41.601 23.656 24.027 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.700 23.031 21.928 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.335 24.099 21.666 1.00 0.00 H new ATOM 0 HG CYS A 7 44.620 25.683 22.092 1.00 0.00 H new ATOM 90 N VAL A 8 41.826 20.809 22.295 1.00 0.00 N ATOM 91 CA VAL A 8 41.037 19.734 21.663 1.00 0.00 C ATOM 92 C VAL A 8 40.028 19.198 22.676 1.00 0.00 C ATOM 93 O VAL A 8 38.845 19.123 22.364 1.00 0.00 O ATOM 94 CB VAL A 8 41.932 18.620 21.083 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.108 17.439 20.547 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.767 19.156 19.912 1.00 0.00 C ATOM 0 H VAL A 8 42.827 20.615 22.328 1.00 0.00 H new ATOM 0 HA VAL A 8 40.496 20.145 20.811 1.00 0.00 H new ATOM 0 HB VAL A 8 42.569 18.283 21.901 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.779 16.678 20.148 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.515 17.012 21.356 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.444 17.788 19.756 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.392 18.356 19.515 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.103 19.520 19.128 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.400 19.973 20.260 1.00 0.00 H new ATOM 106 N LEU A 9 40.459 18.892 23.912 1.00 0.00 N ATOM 107 CA LEU A 9 39.592 18.416 25.006 1.00 0.00 C ATOM 108 C LEU A 9 38.441 19.410 25.274 1.00 0.00 C ATOM 109 O LEU A 9 37.283 19.005 25.411 1.00 0.00 O ATOM 110 CB LEU A 9 40.469 18.183 26.244 1.00 0.00 C ATOM 111 CG LEU A 9 39.738 17.640 27.480 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.214 16.220 27.259 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.711 17.617 28.659 1.00 0.00 C ATOM 0 H LEU A 9 41.439 18.970 24.185 1.00 0.00 H new ATOM 0 HA LEU A 9 39.114 17.476 24.731 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.264 17.486 25.978 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.947 19.125 26.511 1.00 0.00 H new ATOM 0 HG LEU A 9 38.887 18.292 27.677 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.704 15.876 28.159 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.516 16.216 26.422 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.049 15.554 27.038 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.202 17.233 29.543 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.558 16.974 28.419 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.068 18.628 28.856 1.00 0.00 H new ATOM 125 N GLY A 10 38.731 20.718 25.281 1.00 0.00 N ATOM 126 CA GLY A 10 37.751 21.795 25.454 1.00 0.00 C ATOM 127 C GLY A 10 36.752 21.839 24.296 1.00 0.00 C ATOM 128 O GLY A 10 35.542 21.818 24.533 1.00 0.00 O ATOM 0 H GLY A 10 39.683 21.065 25.163 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.215 21.653 26.392 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.269 22.751 25.525 1.00 0.00 H new ATOM 132 N LYS A 11 37.227 21.929 23.036 1.00 0.00 N ATOM 133 CA LYS A 11 36.378 21.967 21.834 1.00 0.00 C ATOM 134 C LYS A 11 35.509 20.699 21.769 1.00 0.00 C ATOM 135 O LYS A 11 34.324 20.793 21.454 1.00 0.00 O ATOM 136 CB LYS A 11 37.215 22.129 20.548 1.00 0.00 C ATOM 137 CG LYS A 11 37.929 23.484 20.386 1.00 0.00 C ATOM 138 CD LYS A 11 37.031 24.713 20.152 1.00 0.00 C ATOM 139 CE LYS A 11 36.250 24.744 18.823 1.00 0.00 C ATOM 140 NZ LYS A 11 37.111 24.900 17.616 1.00 0.00 N ATOM 0 H LYS A 11 38.224 21.978 22.826 1.00 0.00 H new ATOM 0 HA LYS A 11 35.729 22.840 21.903 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.965 21.338 20.521 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.561 21.978 19.689 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.526 23.664 21.280 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.623 23.405 19.550 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.315 24.775 20.971 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.653 25.607 20.204 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.675 23.822 18.730 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.533 25.565 18.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.515 24.912 16.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.641 25.792 17.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.778 24.104 17.560 1.00 0.00 H new ATOM 154 N LEU A 12 36.062 19.528 22.129 1.00 0.00 N ATOM 155 CA LEU A 12 35.342 18.246 22.184 1.00 0.00 C ATOM 156 C LEU A 12 34.231 18.330 23.229 1.00 0.00 C ATOM 157 O LEU A 12 33.103 17.961 22.929 1.00 0.00 O ATOM 158 CB LEU A 12 36.345 17.106 22.451 1.00 0.00 C ATOM 159 CG LEU A 12 35.762 15.680 22.374 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.892 14.684 22.104 1.00 0.00 C ATOM 161 CD2 LEU A 12 35.075 15.224 23.665 1.00 0.00 C ATOM 0 H LEU A 12 37.043 19.446 22.395 1.00 0.00 H new ATOM 0 HA LEU A 12 34.862 18.029 21.230 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.160 17.186 21.732 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.778 17.250 23.441 1.00 0.00 H new ATOM 0 HG LEU A 12 35.019 15.707 21.577 1.00 0.00 H new ATOM 0 HD11 LEU A 12 36.483 13.675 22.049 1.00 0.00 H new ATOM 0 HD12 LEU A 12 37.377 14.931 21.159 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.623 14.735 22.911 1.00 0.00 H new ATOM 0 HD21 LEU A 12 34.690 14.213 23.535 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.794 15.236 24.484 1.00 0.00 H new ATOM 0 HD23 LEU A 12 34.251 15.899 23.896 1.00 0.00 H new ATOM 173 N SER A 13 34.523 18.864 24.425 1.00 0.00 N ATOM 174 CA SER A 13 33.530 19.056 25.498 1.00 0.00 C ATOM 175 C SER A 13 32.380 19.961 25.021 1.00 0.00 C ATOM 176 O SER A 13 31.213 19.659 25.270 1.00 0.00 O ATOM 177 CB SER A 13 34.174 19.628 26.749 1.00 0.00 C ATOM 178 OG SER A 13 35.228 18.800 27.220 1.00 0.00 O ATOM 0 H SER A 13 35.460 19.177 24.678 1.00 0.00 H new ATOM 0 HA SER A 13 33.119 18.078 25.749 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.561 20.625 26.537 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.421 19.738 27.529 1.00 0.00 H new ATOM 0 HG SER A 13 35.930 18.744 26.538 1.00 0.00 H new