USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 SER OG : rot 180:sc= 0.0858 USER MOD Set 1.2: A 7 ASN : amide:sc= -0.0224 K(o=0.063,f=1) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 14.435 22.771 12.369 1.00 0.00 N ATOM 15 CA CYS A 2 14.583 21.403 11.981 1.00 0.00 C ATOM 16 C CYS A 2 14.417 20.469 13.130 1.00 0.00 C ATOM 17 O CYS A 2 14.616 20.827 14.290 1.00 0.00 O ATOM 18 CB CYS A 2 15.935 21.096 11.313 1.00 0.00 C ATOM 19 SG CYS A 2 17.320 21.906 12.163 1.00 0.00 S ATOM 0 HA CYS A 2 13.788 21.247 11.252 1.00 0.00 H new ATOM 0 HB2 CYS A 2 16.097 20.018 11.304 1.00 0.00 H new ATOM 0 HB3 CYS A 2 15.907 21.423 10.274 1.00 0.00 H new ATOM 24 N SER A 3 14.029 19.218 12.828 1.00 0.00 N ATOM 25 CA SER A 3 13.777 18.150 13.745 1.00 0.00 C ATOM 26 C SER A 3 14.998 17.766 14.507 1.00 0.00 C ATOM 27 O SER A 3 15.877 17.064 14.009 1.00 0.00 O ATOM 28 CB SER A 3 13.247 16.893 13.036 1.00 0.00 C ATOM 29 OG SER A 3 13.784 16.777 11.726 1.00 0.00 O ATOM 0 H SER A 3 13.879 18.931 11.861 1.00 0.00 H new ATOM 0 HA SER A 3 13.021 18.532 14.431 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.506 16.008 13.617 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.159 16.933 12.984 1.00 0.00 H new ATOM 0 HG SER A 3 13.432 15.968 11.299 1.00 0.00 H new ATOM 35 N CYS A 4 15.092 18.230 15.766 1.00 0.00 N ATOM 36 CA CYS A 4 16.298 18.150 16.531 1.00 0.00 C ATOM 37 C CYS A 4 16.390 16.858 17.268 1.00 0.00 C ATOM 38 O CYS A 4 17.476 16.345 17.535 1.00 0.00 O ATOM 39 CB CYS A 4 16.402 19.312 17.533 1.00 0.00 C ATOM 40 SG CYS A 4 18.126 19.654 17.995 1.00 0.00 S ATOM 0 H CYS A 4 14.316 18.669 16.262 1.00 0.00 H new ATOM 0 HA CYS A 4 17.124 18.214 15.823 1.00 0.00 H new ATOM 0 HB2 CYS A 4 15.958 20.207 17.098 1.00 0.00 H new ATOM 0 HB3 CYS A 4 15.827 19.073 18.427 1.00 0.00 H new ATOM 45 N LYS A 5 15.239 16.244 17.593 1.00 0.00 N ATOM 46 CA LYS A 5 15.161 14.974 18.246 1.00 0.00 C ATOM 47 C LYS A 5 15.763 13.913 17.391 1.00 0.00 C ATOM 48 O LYS A 5 16.457 13.014 17.861 1.00 0.00 O ATOM 49 CB LYS A 5 13.704 14.566 18.520 1.00 0.00 C ATOM 50 CG LYS A 5 13.004 15.309 19.661 1.00 0.00 C ATOM 51 CD LYS A 5 12.746 16.802 19.446 1.00 0.00 C ATOM 52 CE LYS A 5 11.936 17.438 20.577 1.00 0.00 C ATOM 53 NZ LYS A 5 11.692 18.867 20.283 1.00 0.00 N ATOM 0 H LYS A 5 14.325 16.649 17.393 1.00 0.00 H new ATOM 0 HA LYS A 5 15.701 15.073 19.188 1.00 0.00 H new ATOM 0 HB2 LYS A 5 13.127 14.716 17.607 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.681 13.499 18.740 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.048 14.821 19.850 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.605 15.193 20.563 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.700 17.320 19.354 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.216 16.941 18.504 1.00 0.00 H new ATOM 0 HE2 LYS A 5 10.987 16.915 20.694 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.473 17.339 21.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 11.141 19.291 21.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 12.602 19.363 20.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.161 18.953 19.393 1.00 0.00 H new ATOM 67 N ARG A 6 15.549 14.037 16.068 1.00 0.00 N ATOM 68 CA ARG A 6 16.103 13.191 15.057 1.00 0.00 C ATOM 69 C ARG A 6 17.497 13.615 14.741 1.00 0.00 C ATOM 70 O ARG A 6 18.473 13.011 15.186 1.00 0.00 O ATOM 71 CB ARG A 6 15.142 13.320 13.864 1.00 0.00 C ATOM 72 CG ARG A 6 13.825 12.569 14.070 1.00 0.00 C ATOM 73 CD ARG A 6 12.664 13.329 13.425 1.00 0.00 C ATOM 74 NE ARG A 6 11.494 12.421 13.579 1.00 0.00 N ATOM 75 CZ ARG A 6 10.419 12.384 12.739 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.265 13.232 11.679 1.00 0.00 N ATOM 77 NH2 ARG A 6 9.437 11.468 12.978 1.00 0.00 N ATOM 0 H ARG A 6 14.954 14.771 15.683 1.00 0.00 H new ATOM 0 HA ARG A 6 16.187 12.148 15.362 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.928 14.375 13.690 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.633 12.942 12.967 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.898 11.571 13.638 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.636 12.442 15.136 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.492 14.285 13.919 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.864 13.544 12.375 1.00 0.00 H new ATOM 0 HE ARG A 6 11.496 11.779 14.371 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.975 13.938 11.483 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.440 13.159 11.083 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.516 10.830 13.770 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.624 11.421 12.364 1.00 0.00 H new ATOM 91 N ASN A 7 17.640 14.701 13.961 1.00 0.00 N ATOM 92 CA ASN A 7 18.884 15.321 13.625 1.00 0.00 C ATOM 93 C ASN A 7 19.441 16.166 14.718 1.00 0.00 C ATOM 94 O ASN A 7 19.242 17.378 14.781 1.00 0.00 O ATOM 95 CB ASN A 7 18.800 16.167 12.343 1.00 0.00 C ATOM 96 CG ASN A 7 17.874 15.521 11.322 1.00 0.00 C ATOM 97 OD1 ASN A 7 18.251 14.635 10.557 1.00 0.00 O ATOM 98 ND2 ASN A 7 16.587 15.959 11.314 1.00 0.00 N ATOM 0 H ASN A 7 16.840 15.174 13.540 1.00 0.00 H new ATOM 0 HA ASN A 7 19.560 14.482 13.459 1.00 0.00 H new ATOM 0 HB2 ASN A 7 18.439 17.166 12.586 1.00 0.00 H new ATOM 0 HB3 ASN A 7 19.795 16.283 11.914 1.00 0.00 H new ATOM 0 HD21 ASN A 7 15.914 15.552 10.665 1.00 0.00 H new ATOM 0 HD22 ASN A 7 16.295 16.695 11.957 1.00 0.00 H new ATOM 105 N PHE A 8 20.206 15.566 15.648 1.00 0.00 N ATOM 106 CA PHE A 8 20.707 16.182 16.838 1.00 0.00 C ATOM 107 C PHE A 8 21.747 17.231 16.654 1.00 0.00 C ATOM 108 O PHE A 8 21.920 18.109 17.499 1.00 0.00 O ATOM 109 CB PHE A 8 21.175 15.123 17.852 1.00 0.00 C ATOM 110 CG PHE A 8 22.127 14.107 17.323 1.00 0.00 C ATOM 111 CD1 PHE A 8 23.478 14.356 17.264 1.00 0.00 C ATOM 112 CD2 PHE A 8 21.664 12.862 16.968 1.00 0.00 C ATOM 113 CE1 PHE A 8 24.353 13.386 16.837 1.00 0.00 C ATOM 114 CE2 PHE A 8 22.531 11.888 16.533 1.00 0.00 C ATOM 115 CZ PHE A 8 23.880 12.149 16.466 1.00 0.00 C ATOM 0 H PHE A 8 20.492 14.591 15.563 1.00 0.00 H new ATOM 0 HA PHE A 8 19.848 16.727 17.229 1.00 0.00 H new ATOM 0 HB2 PHE A 8 21.645 15.633 18.693 1.00 0.00 H new ATOM 0 HB3 PHE A 8 20.298 14.606 18.242 1.00 0.00 H new ATOM 0 HD1 PHE A 8 23.856 15.325 17.556 1.00 0.00 H new ATOM 0 HD2 PHE A 8 20.608 12.647 17.032 1.00 0.00 H new ATOM 0 HE1 PHE A 8 25.412 13.595 16.793 1.00 0.00 H new ATOM 0 HE2 PHE A 8 22.153 10.918 16.244 1.00 0.00 H new ATOM 0 HZ PHE A 8 24.564 11.387 16.124 1.00 0.00 H new ATOM 125 N LEU A 9 22.455 17.245 15.511 1.00 0.00 N ATOM 126 CA LEU A 9 23.382 18.282 15.179 1.00 0.00 C ATOM 127 C LEU A 9 22.727 19.470 14.561 1.00 0.00 C ATOM 128 O LEU A 9 23.400 20.435 14.203 1.00 0.00 O ATOM 129 CB LEU A 9 24.573 17.872 14.297 1.00 0.00 C ATOM 130 CG LEU A 9 25.289 16.529 14.514 1.00 0.00 C ATOM 131 CD1 LEU A 9 26.247 16.246 13.343 1.00 0.00 C ATOM 132 CD2 LEU A 9 26.138 16.394 15.790 1.00 0.00 C ATOM 0 H LEU A 9 22.381 16.518 14.800 1.00 0.00 H new ATOM 0 HA LEU A 9 23.788 18.535 16.159 1.00 0.00 H new ATOM 0 HB2 LEU A 9 24.226 17.886 13.264 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.326 18.655 14.391 1.00 0.00 H new ATOM 0 HG LEU A 9 24.461 15.825 14.599 1.00 0.00 H new ATOM 0 HD11 LEU A 9 26.749 15.293 13.506 1.00 0.00 H new ATOM 0 HD12 LEU A 9 25.681 16.204 12.412 1.00 0.00 H new ATOM 0 HD13 LEU A 9 26.990 17.041 13.280 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.589 15.402 15.824 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.924 17.149 15.786 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.504 16.535 16.665 1.00 0.00 H new ATOM 144 N CYS A 10 21.391 19.488 14.408 1.00 0.00 N ATOM 145 CA CYS A 10 20.714 20.517 13.681 1.00 0.00 C ATOM 146 C CYS A 10 20.301 21.682 14.513 1.00 0.00 C ATOM 147 O CYS A 10 19.947 22.732 13.980 1.00 0.00 O ATOM 148 CB CYS A 10 19.519 19.959 12.889 1.00 0.00 C ATOM 149 SG CYS A 10 18.997 20.987 11.487 1.00 0.00 S ATOM 0 H CYS A 10 20.771 18.777 14.795 1.00 0.00 H new ATOM 0 HA CYS A 10 21.454 20.900 12.978 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.776 18.967 12.519 1.00 0.00 H new ATOM 0 HB3 CYS A 10 18.675 19.837 13.568 1.00 0.00 H new ATOM 154 N CYS A 11 20.371 21.605 15.854 1.00 0.00 N ATOM 155 CA CYS A 11 20.002 22.684 16.716 1.00 0.00 C ATOM 156 C CYS A 11 21.118 23.713 16.818 1.00 0.00 C ATOM 157 O CYS A 11 20.847 24.852 17.283 1.00 0.00 O ATOM 158 CB CYS A 11 19.721 22.251 18.165 1.00 0.00 C ATOM 159 SG CYS A 11 18.060 21.611 18.525 1.00 0.00 S ATOM 160 OXT CYS A 11 22.295 23.424 16.473 1.00 0.00 O ATOM 0 H CYS A 11 20.691 20.774 16.350 1.00 0.00 H new ATOM 0 HA CYS A 11 19.097 23.087 16.262 1.00 0.00 H new ATOM 0 HB2 CYS A 11 20.446 21.484 18.436 1.00 0.00 H new ATOM 0 HB3 CYS A 11 19.903 23.106 18.816 1.00 0.00 H new