USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 0.849 6.511 9.559 1.00 0.00 N ATOM 36 CA LYS A 3 1.764 5.789 8.681 1.00 0.00 C ATOM 37 C LYS A 3 1.210 4.423 8.309 1.00 0.00 C ATOM 38 O LYS A 3 1.927 3.590 7.754 1.00 0.00 O ATOM 39 CB LYS A 3 3.134 5.638 9.343 1.00 0.00 C ATOM 40 CG LYS A 3 3.093 4.877 10.658 1.00 0.00 C ATOM 41 CD LYS A 3 4.300 5.197 11.525 1.00 0.00 C ATOM 42 CE LYS A 3 5.371 4.124 11.407 1.00 0.00 C ATOM 43 NZ LYS A 3 6.259 4.352 10.234 1.00 0.00 N ATOM 0 HA LYS A 3 1.875 6.371 7.766 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.806 5.124 8.656 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.555 6.628 9.519 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.180 5.129 11.197 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.061 3.806 10.459 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.715 6.161 11.231 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.988 5.288 12.565 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.970 4.107 12.318 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.897 3.146 11.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.975 3.599 10.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.692 4.343 9.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.731 5.274 10.330 1.00 0.00 H new ATOM 57 N VAL A 4 -0.083 4.205 8.559 1.00 0.00 N ATOM 58 CA VAL A 4 -0.710 2.946 8.176 1.00 0.00 C ATOM 59 C VAL A 4 -0.515 2.743 6.679 1.00 0.00 C ATOM 60 O VAL A 4 -0.618 1.633 6.158 1.00 0.00 O ATOM 61 CB VAL A 4 -2.214 2.927 8.509 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.814 1.564 8.202 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.442 3.303 9.965 1.00 0.00 C ATOM 0 H VAL A 4 -0.704 4.873 9.017 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.241 2.141 8.741 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.715 3.666 7.883 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.877 1.571 8.444 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.685 1.340 7.143 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.311 0.803 8.798 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.510 3.284 10.183 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.928 2.590 10.610 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.052 4.304 10.148 1.00 0.00 H new ATOM 73 N SER A 5 -0.197 3.852 6.012 1.00 0.00 N ATOM 74 CA SER A 5 0.067 3.884 4.586 1.00 0.00 C ATOM 75 C SER A 5 0.898 2.688 4.153 1.00 0.00 C ATOM 76 O SER A 5 0.758 2.186 3.040 1.00 0.00 O ATOM 77 CB SER A 5 0.810 5.178 4.258 1.00 0.00 C ATOM 78 OG SER A 5 0.798 5.443 2.866 1.00 0.00 O ATOM 0 H SER A 5 -0.116 4.765 6.460 1.00 0.00 H new ATOM 0 HA SER A 5 -0.880 3.842 4.048 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.349 6.009 4.792 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.840 5.106 4.607 1.00 0.00 H new ATOM 0 HG SER A 5 1.280 6.278 2.688 1.00 0.00 H new ATOM 84 N LYS A 6 1.756 2.240 5.051 1.00 0.00 N ATOM 85 CA LYS A 6 2.616 1.096 4.784 1.00 0.00 C ATOM 86 C LYS A 6 1.771 -0.136 4.507 1.00 0.00 C ATOM 87 O LYS A 6 1.976 -0.830 3.510 1.00 0.00 O ATOM 88 CB LYS A 6 3.555 0.840 5.965 1.00 0.00 C ATOM 89 CG LYS A 6 4.954 0.418 5.549 1.00 0.00 C ATOM 90 CD LYS A 6 5.821 1.620 5.212 1.00 0.00 C ATOM 91 CE LYS A 6 6.883 1.270 4.182 1.00 0.00 C ATOM 92 NZ LYS A 6 7.367 2.474 3.451 1.00 0.00 N ATOM 0 H LYS A 6 1.878 2.651 5.976 1.00 0.00 H new ATOM 0 HA LYS A 6 3.222 1.315 3.905 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.622 1.745 6.568 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.124 0.065 6.600 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.418 -0.152 6.354 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.894 -0.243 4.684 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.194 2.426 4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.300 1.990 6.119 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.723 0.784 4.678 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.475 0.553 3.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.090 2.192 2.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.570 2.924 2.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.780 3.148 4.127 1.00 0.00 H new ATOM 106 N ARG A 7 0.801 -0.392 5.379 1.00 0.00 N ATOM 107 CA ARG A 7 -0.088 -1.529 5.199 1.00 0.00 C ATOM 108 C ARG A 7 -0.869 -1.357 3.905 1.00 0.00 C ATOM 109 O ARG A 7 -1.078 -2.313 3.158 1.00 0.00 O ATOM 110 CB ARG A 7 -1.047 -1.659 6.381 1.00 0.00 C ATOM 111 CG ARG A 7 -0.729 -2.831 7.297 1.00 0.00 C ATOM 112 CD ARG A 7 -0.020 -2.377 8.564 1.00 0.00 C ATOM 113 NE ARG A 7 -0.871 -2.511 9.745 1.00 0.00 N ATOM 114 CZ ARG A 7 -0.409 -2.537 10.993 1.00 0.00 C ATOM 115 NH1 ARG A 7 0.893 -2.436 11.229 1.00 0.00 N ATOM 116 NH2 ARG A 7 -1.252 -2.663 12.009 1.00 0.00 N ATOM 0 H ARG A 7 0.613 0.169 6.210 1.00 0.00 H new ATOM 0 HA ARG A 7 0.508 -2.440 5.146 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.021 -0.737 6.962 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.063 -1.769 6.003 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.652 -3.347 7.561 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.103 -3.548 6.766 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.887 -2.965 8.702 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.288 -1.337 8.455 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.878 -2.589 9.604 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.546 -2.338 10.452 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.241 -2.457 12.188 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.254 -2.740 11.834 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.898 -2.683 12.966 1.00 0.00 H new ATOM 130 N LEU A 8 -1.276 -0.119 3.638 1.00 0.00 N ATOM 131 CA LEU A 8 -2.009 0.194 2.423 1.00 0.00 C ATOM 132 C LEU A 8 -1.116 -0.047 1.217 1.00 0.00 C ATOM 133 O LEU A 8 -1.532 -0.663 0.236 1.00 0.00 O ATOM 134 CB LEU A 8 -2.489 1.646 2.440 1.00 0.00 C ATOM 135 CG LEU A 8 -3.879 1.863 3.040 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.943 3.198 3.767 1.00 0.00 C ATOM 137 CD2 LEU A 8 -4.943 1.794 1.955 1.00 0.00 C ATOM 0 H LEU A 8 -1.109 0.681 4.249 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.884 -0.453 2.363 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.771 2.243 3.002 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.488 2.025 1.418 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.071 1.069 3.762 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.939 3.336 4.188 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.205 3.211 4.569 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.731 4.005 3.066 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.926 1.950 2.399 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.754 2.567 1.210 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.912 0.815 1.477 1.00 0.00 H new ATOM 149 N GLU A 9 0.125 0.428 1.305 1.00 0.00 N ATOM 150 CA GLU A 9 1.080 0.242 0.225 1.00 0.00 C ATOM 151 C GLU A 9 1.349 -1.243 0.015 1.00 0.00 C ATOM 152 O GLU A 9 1.666 -1.676 -1.093 1.00 0.00 O ATOM 153 CB GLU A 9 2.386 0.978 0.531 1.00 0.00 C ATOM 154 CG GLU A 9 3.098 1.492 -0.709 1.00 0.00 C ATOM 155 CD GLU A 9 4.581 1.709 -0.482 1.00 0.00 C ATOM 156 OE1 GLU A 9 4.940 2.338 0.536 1.00 0.00 O ATOM 157 OE2 GLU A 9 5.384 1.251 -1.321 1.00 0.00 O ATOM 0 H GLU A 9 0.487 0.941 2.109 1.00 0.00 H new ATOM 0 HA GLU A 9 0.656 0.657 -0.689 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.174 1.818 1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.054 0.307 1.072 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.959 0.782 -1.524 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.641 2.430 -1.023 1.00 0.00 H new ATOM 164 N LYS A 10 1.207 -2.024 1.085 1.00 0.00 N ATOM 165 CA LYS A 10 1.420 -3.462 1.009 1.00 0.00 C ATOM 166 C LYS A 10 0.302 -4.117 0.206 1.00 0.00 C ATOM 167 O LYS A 10 0.534 -5.057 -0.554 1.00 0.00 O ATOM 168 CB LYS A 10 1.487 -4.068 2.413 1.00 0.00 C ATOM 169 CG LYS A 10 2.604 -5.084 2.584 1.00 0.00 C ATOM 170 CD LYS A 10 2.200 -6.201 3.532 1.00 0.00 C ATOM 171 CE LYS A 10 1.759 -7.443 2.774 1.00 0.00 C ATOM 172 NZ LYS A 10 1.625 -8.623 3.672 1.00 0.00 N ATOM 0 H LYS A 10 0.946 -1.683 2.010 1.00 0.00 H new ATOM 0 HA LYS A 10 2.369 -3.646 0.506 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.622 -3.267 3.140 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.534 -4.546 2.639 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.865 -5.506 1.613 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.495 -4.586 2.966 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.039 -6.449 4.182 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.389 -5.859 4.175 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.805 -7.250 2.284 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.482 -7.665 1.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.323 -9.449 3.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.542 -8.824 4.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.917 -8.422 4.407 1.00 0.00 H new ATOM 186 N LEU A 11 -0.912 -3.603 0.378 1.00 0.00 N ATOM 187 CA LEU A 11 -2.072 -4.125 -0.332 1.00 0.00 C ATOM 188 C LEU A 11 -1.996 -3.780 -1.815 1.00 0.00 C ATOM 189 O LEU A 11 -2.338 -4.596 -2.671 1.00 0.00 O ATOM 190 CB LEU A 11 -3.362 -3.562 0.269 1.00 0.00 C ATOM 191 CG LEU A 11 -3.964 -4.392 1.404 1.00 0.00 C ATOM 192 CD1 LEU A 11 -5.018 -3.589 2.150 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.560 -5.682 0.861 1.00 0.00 C ATOM 0 H LEU A 11 -1.117 -2.824 1.004 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.076 -5.210 -0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.163 -2.557 0.641 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.103 -3.468 -0.524 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.169 -4.648 2.104 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.436 -4.195 2.954 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.562 -2.693 2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.813 -3.303 1.461 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.984 -6.261 1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.343 -5.446 0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.780 -6.265 0.371 1.00 0.00 H new