USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 -170:sc= 0.16 USER MOD Set 1.2: A 7 ASN : amide:sc= 0.136 X(o=0.3,f=0.4) USER MOD Single : A 1 SER N :NH3+ -106:sc= 0.0752 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0046 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.910 24.867 14.148 1.00 0.00 N ATOM 2 CA SER A 1 13.280 24.366 13.897 1.00 0.00 C ATOM 3 C SER A 1 13.304 23.240 12.922 1.00 0.00 C ATOM 4 O SER A 1 12.263 22.762 12.474 1.00 0.00 O ATOM 5 CB SER A 1 13.896 23.885 15.221 1.00 0.00 C ATOM 6 OG SER A 1 13.880 24.914 16.200 1.00 0.00 O ATOM 0 H1 SER A 1 11.782 25.783 13.671 1.00 0.00 H new ATOM 0 H2 SER A 1 11.218 24.185 13.778 1.00 0.00 H new ATOM 0 H3 SER A 1 11.766 24.986 15.171 1.00 0.00 H new ATOM 0 HA SER A 1 13.854 25.190 13.473 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.343 23.021 15.589 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.922 23.558 15.050 1.00 0.00 H new ATOM 0 HG SER A 1 14.276 24.580 17.032 1.00 0.00 H new ATOM 14 N CYS A 2 14.497 22.729 12.570 1.00 0.00 N ATOM 15 CA CYS A 2 14.632 21.402 12.054 1.00 0.00 C ATOM 16 C CYS A 2 14.347 20.412 13.129 1.00 0.00 C ATOM 17 O CYS A 2 14.200 20.759 14.300 1.00 0.00 O ATOM 18 CB CYS A 2 16.017 21.124 11.444 1.00 0.00 C ATOM 19 SG CYS A 2 17.408 21.748 12.430 1.00 0.00 S ATOM 0 H CYS A 2 15.376 23.241 12.644 1.00 0.00 H new ATOM 0 HA CYS A 2 13.908 21.305 11.245 1.00 0.00 H new ATOM 0 HB2 CYS A 2 16.134 20.048 11.313 1.00 0.00 H new ATOM 0 HB3 CYS A 2 16.060 21.573 10.452 1.00 0.00 H new ATOM 24 N SER A 3 14.191 19.121 12.783 1.00 0.00 N ATOM 25 CA SER A 3 13.840 18.092 13.713 1.00 0.00 C ATOM 26 C SER A 3 14.992 17.761 14.597 1.00 0.00 C ATOM 27 O SER A 3 15.900 17.015 14.232 1.00 0.00 O ATOM 28 CB SER A 3 13.372 16.827 12.975 1.00 0.00 C ATOM 29 OG SER A 3 14.185 16.591 11.834 1.00 0.00 O ATOM 0 H SER A 3 14.313 18.783 11.828 1.00 0.00 H new ATOM 0 HA SER A 3 13.021 18.465 14.328 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.417 15.969 13.646 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.331 16.939 12.671 1.00 0.00 H new ATOM 0 HG SER A 3 13.785 15.882 11.288 1.00 0.00 H new ATOM 35 N CYS A 4 14.992 18.322 15.818 1.00 0.00 N ATOM 36 CA CYS A 4 16.113 18.341 16.706 1.00 0.00 C ATOM 37 C CYS A 4 16.271 17.034 17.404 1.00 0.00 C ATOM 38 O CYS A 4 17.352 16.648 17.845 1.00 0.00 O ATOM 39 CB CYS A 4 15.912 19.457 17.745 1.00 0.00 C ATOM 40 SG CYS A 4 17.431 19.909 18.630 1.00 0.00 S ATOM 0 H CYS A 4 14.170 18.785 16.206 1.00 0.00 H new ATOM 0 HA CYS A 4 17.015 18.525 16.122 1.00 0.00 H new ATOM 0 HB2 CYS A 4 15.517 20.341 17.244 1.00 0.00 H new ATOM 0 HB3 CYS A 4 15.162 19.138 18.468 1.00 0.00 H new ATOM 45 N LYS A 5 15.168 16.272 17.513 1.00 0.00 N ATOM 46 CA LYS A 5 15.169 14.969 18.104 1.00 0.00 C ATOM 47 C LYS A 5 15.717 13.951 17.165 1.00 0.00 C ATOM 48 O LYS A 5 16.480 13.071 17.564 1.00 0.00 O ATOM 49 CB LYS A 5 13.751 14.560 18.536 1.00 0.00 C ATOM 50 CG LYS A 5 13.181 15.243 19.780 1.00 0.00 C ATOM 51 CD LYS A 5 12.630 16.658 19.591 1.00 0.00 C ATOM 52 CE LYS A 5 11.260 16.658 18.911 1.00 0.00 C ATOM 53 NZ LYS A 5 10.769 18.036 18.690 1.00 0.00 N ATOM 0 H LYS A 5 14.250 16.570 17.181 1.00 0.00 H new ATOM 0 HA LYS A 5 15.810 15.014 18.985 1.00 0.00 H new ATOM 0 HB2 LYS A 5 13.074 14.753 17.704 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.746 13.484 18.708 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.383 14.616 20.177 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.964 15.280 20.537 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.552 17.148 20.561 1.00 0.00 H new ATOM 0 HD3 LYS A 5 13.330 17.242 18.994 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.325 16.136 17.957 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.546 16.110 19.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.838 18.003 18.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.684 18.525 19.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.439 18.550 18.083 1.00 0.00 H new ATOM 67 N ARG A 6 15.388 14.039 15.865 1.00 0.00 N ATOM 68 CA ARG A 6 15.962 13.212 14.849 1.00 0.00 C ATOM 69 C ARG A 6 17.376 13.566 14.537 1.00 0.00 C ATOM 70 O ARG A 6 18.295 12.766 14.695 1.00 0.00 O ATOM 71 CB ARG A 6 15.119 13.374 13.572 1.00 0.00 C ATOM 72 CG ARG A 6 13.821 12.565 13.533 1.00 0.00 C ATOM 73 CD ARG A 6 12.754 13.322 12.740 1.00 0.00 C ATOM 74 NE ARG A 6 11.710 12.335 12.345 1.00 0.00 N ATOM 75 CZ ARG A 6 10.524 12.134 12.990 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.248 12.678 14.212 1.00 0.00 N ATOM 77 NH2 ARG A 6 9.595 11.316 12.416 1.00 0.00 N ATOM 0 H ARG A 6 14.702 14.705 15.509 1.00 0.00 H new ATOM 0 HA ARG A 6 15.963 12.185 15.216 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.873 14.429 13.451 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.730 13.089 12.716 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.003 11.592 13.076 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.468 12.380 14.548 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.320 14.119 13.344 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.191 13.792 11.859 1.00 0.00 H new ATOM 0 HE ARG A 6 11.897 11.761 11.523 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.942 13.261 14.679 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.348 12.501 14.657 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.793 10.868 11.521 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.702 11.152 12.882 1.00 0.00 H new ATOM 91 N ASN A 7 17.591 14.800 14.044 1.00 0.00 N ATOM 92 CA ASN A 7 18.864 15.363 13.716 1.00 0.00 C ATOM 93 C ASN A 7 19.385 16.213 14.824 1.00 0.00 C ATOM 94 O ASN A 7 19.160 17.421 14.873 1.00 0.00 O ATOM 95 CB ASN A 7 18.852 16.197 12.423 1.00 0.00 C ATOM 96 CG ASN A 7 18.168 15.451 11.288 1.00 0.00 C ATOM 97 OD1 ASN A 7 18.785 14.636 10.603 1.00 0.00 O ATOM 98 ND2 ASN A 7 16.861 15.735 11.036 1.00 0.00 N ATOM 0 H ASN A 7 16.823 15.446 13.863 1.00 0.00 H new ATOM 0 HA ASN A 7 19.518 14.506 13.558 1.00 0.00 H new ATOM 0 HB2 ASN A 7 18.338 17.141 12.602 1.00 0.00 H new ATOM 0 HB3 ASN A 7 19.875 16.441 12.136 1.00 0.00 H new ATOM 0 HD21 ASN A 7 16.377 15.269 10.269 1.00 0.00 H new ATOM 0 HD22 ASN A 7 16.366 16.414 11.615 1.00 0.00 H new ATOM 105 N PHE A 8 20.144 15.643 15.776 1.00 0.00 N ATOM 106 CA PHE A 8 20.580 16.332 16.950 1.00 0.00 C ATOM 107 C PHE A 8 21.643 17.358 16.756 1.00 0.00 C ATOM 108 O PHE A 8 21.727 18.319 17.518 1.00 0.00 O ATOM 109 CB PHE A 8 20.936 15.362 18.090 1.00 0.00 C ATOM 110 CG PHE A 8 22.013 14.370 17.812 1.00 0.00 C ATOM 111 CD1 PHE A 8 23.338 14.661 18.030 1.00 0.00 C ATOM 112 CD2 PHE A 8 21.665 13.088 17.457 1.00 0.00 C ATOM 113 CE1 PHE A 8 24.303 13.690 17.894 1.00 0.00 C ATOM 114 CE2 PHE A 8 22.624 12.115 17.295 1.00 0.00 C ATOM 115 CZ PHE A 8 23.946 12.417 17.518 1.00 0.00 C ATOM 0 H PHE A 8 20.464 14.676 15.728 1.00 0.00 H new ATOM 0 HA PHE A 8 19.704 16.913 17.238 1.00 0.00 H new ATOM 0 HB2 PHE A 8 21.232 15.951 18.958 1.00 0.00 H new ATOM 0 HB3 PHE A 8 20.034 14.816 18.367 1.00 0.00 H new ATOM 0 HD1 PHE A 8 23.625 15.663 18.311 1.00 0.00 H new ATOM 0 HD2 PHE A 8 20.625 12.842 17.303 1.00 0.00 H new ATOM 0 HE1 PHE A 8 25.340 13.928 18.082 1.00 0.00 H new ATOM 0 HE2 PHE A 8 22.339 11.118 16.994 1.00 0.00 H new ATOM 0 HZ PHE A 8 24.703 11.656 17.398 1.00 0.00 H new ATOM 125 N LEU A 9 22.486 17.246 15.713 1.00 0.00 N ATOM 126 CA LEU A 9 23.502 18.198 15.385 1.00 0.00 C ATOM 127 C LEU A 9 22.983 19.314 14.546 1.00 0.00 C ATOM 128 O LEU A 9 23.733 20.137 14.025 1.00 0.00 O ATOM 129 CB LEU A 9 24.750 17.634 14.687 1.00 0.00 C ATOM 130 CG LEU A 9 25.336 16.285 15.138 1.00 0.00 C ATOM 131 CD1 LEU A 9 26.274 15.713 14.062 1.00 0.00 C ATOM 132 CD2 LEU A 9 26.125 16.326 16.458 1.00 0.00 C ATOM 0 H LEU A 9 22.458 16.455 15.069 1.00 0.00 H new ATOM 0 HA LEU A 9 23.810 18.552 16.369 1.00 0.00 H new ATOM 0 HB2 LEU A 9 24.518 17.549 13.625 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.540 18.379 14.782 1.00 0.00 H new ATOM 0 HG LEU A 9 24.459 15.657 15.297 1.00 0.00 H new ATOM 0 HD11 LEU A 9 26.678 14.759 14.401 1.00 0.00 H new ATOM 0 HD12 LEU A 9 25.718 15.563 13.137 1.00 0.00 H new ATOM 0 HD13 LEU A 9 27.092 16.411 13.885 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.497 15.328 16.691 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.966 17.013 16.358 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.472 16.666 17.262 1.00 0.00 H new ATOM 144 N CYS A 10 21.651 19.425 14.398 1.00 0.00 N ATOM 145 CA CYS A 10 21.022 20.383 13.542 1.00 0.00 C ATOM 146 C CYS A 10 20.789 21.696 14.206 1.00 0.00 C ATOM 147 O CYS A 10 20.626 22.716 13.538 1.00 0.00 O ATOM 148 CB CYS A 10 19.707 19.859 12.942 1.00 0.00 C ATOM 149 SG CYS A 10 19.031 20.866 11.589 1.00 0.00 S ATOM 0 H CYS A 10 20.988 18.827 14.891 1.00 0.00 H new ATOM 0 HA CYS A 10 21.732 20.543 12.730 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.870 18.846 12.575 1.00 0.00 H new ATOM 0 HB3 CYS A 10 18.962 19.795 13.735 1.00 0.00 H new ATOM 154 N CYS A 11 20.689 21.737 15.547 1.00 0.00 N ATOM 155 CA CYS A 11 19.913 22.727 16.229 1.00 0.00 C ATOM 156 C CYS A 11 20.783 23.906 16.637 1.00 0.00 C ATOM 157 O CYS A 11 20.692 24.985 15.990 1.00 0.00 O ATOM 158 CB CYS A 11 19.247 22.096 17.463 1.00 0.00 C ATOM 159 SG CYS A 11 18.700 20.399 17.124 1.00 0.00 S ATOM 160 OXT CYS A 11 21.583 23.791 17.604 1.00 0.00 O ATOM 0 H CYS A 11 21.153 21.074 16.167 1.00 0.00 H new ATOM 0 HA CYS A 11 19.141 23.098 15.555 1.00 0.00 H new ATOM 0 HB2 CYS A 11 19.949 22.094 18.296 1.00 0.00 H new ATOM 0 HB3 CYS A 11 18.393 22.701 17.767 1.00 0.00 H new TER 165 CYS A 11