USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 10 ASN : amide:sc= 0.857 K(o=1.8,f=-5.1!) USER MOD Set 1.2: A 11 LYS NZ :NH3+ -161:sc= 0.987 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.622 F(o=-3.3!,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.465 4.463 -2.958 1.00 0.00 N ATOM 11 CA CYS A 2 -3.900 3.161 -3.206 1.00 0.00 C ATOM 12 C CYS A 2 -3.186 2.700 -1.939 1.00 0.00 C ATOM 13 O CYS A 2 -3.157 1.534 -1.605 1.00 0.00 O ATOM 14 CB CYS A 2 -2.929 3.265 -4.362 1.00 0.00 C ATOM 15 SG CYS A 2 -2.885 1.811 -5.479 1.00 0.00 S ATOM 0 HA CYS A 2 -4.674 2.438 -3.463 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.182 4.147 -4.950 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.928 3.426 -3.961 1.00 0.00 H new ATOM 20 N CYS A 3 -2.692 3.654 -1.194 1.00 0.00 N ATOM 21 CA CYS A 3 -2.021 3.391 0.076 1.00 0.00 C ATOM 22 C CYS A 3 -3.083 2.990 1.144 1.00 0.00 C ATOM 23 O CYS A 3 -2.762 2.577 2.260 1.00 0.00 O ATOM 24 CB CYS A 3 -1.195 4.641 0.494 1.00 0.00 C ATOM 25 SG CYS A 3 -0.099 4.455 1.952 1.00 0.00 S ATOM 0 H CYS A 3 -2.738 4.642 -1.442 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.323 2.559 -0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.583 4.944 -0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.890 5.457 0.693 1.00 0.00 H new ATOM 30 N SER A 4 -4.352 3.106 0.769 1.00 0.00 N ATOM 31 CA SER A 4 -5.452 2.697 1.587 1.00 0.00 C ATOM 32 C SER A 4 -5.923 1.294 1.161 1.00 0.00 C ATOM 33 O SER A 4 -6.730 0.659 1.850 1.00 0.00 O ATOM 34 CB SER A 4 -6.592 3.663 1.352 1.00 0.00 C ATOM 35 OG SER A 4 -6.132 5.001 1.335 1.00 0.00 O ATOM 0 H SER A 4 -4.634 3.496 -0.131 1.00 0.00 H new ATOM 0 HA SER A 4 -5.149 2.683 2.634 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.080 3.431 0.405 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.341 3.543 2.134 1.00 0.00 H new ATOM 0 HG SER A 4 -6.888 5.605 1.180 1.00 0.00 H new ATOM 41 N ASP A 5 -5.409 0.813 0.047 1.00 0.00 N ATOM 42 CA ASP A 5 -5.868 -0.440 -0.522 1.00 0.00 C ATOM 43 C ASP A 5 -4.759 -1.489 -0.470 1.00 0.00 C ATOM 44 O ASP A 5 -3.692 -1.292 -1.047 1.00 0.00 O ATOM 45 CB ASP A 5 -6.362 -0.203 -1.956 1.00 0.00 C ATOM 46 CG ASP A 5 -6.876 -1.448 -2.641 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.941 -1.998 -2.228 1.00 0.00 O ATOM 48 OD2 ASP A 5 -6.256 -1.886 -3.615 1.00 0.00 O ATOM 0 H ASP A 5 -4.670 1.273 -0.485 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.702 -0.823 0.066 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.156 0.544 -1.937 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.546 0.214 -2.546 1.00 0.00 H new ATOM 53 N PRO A 6 -5.000 -2.615 0.252 1.00 0.00 N ATOM 54 CA PRO A 6 -4.010 -3.678 0.496 1.00 0.00 C ATOM 55 C PRO A 6 -3.081 -4.075 -0.689 1.00 0.00 C ATOM 56 O PRO A 6 -1.868 -4.055 -0.497 1.00 0.00 O ATOM 57 CB PRO A 6 -4.823 -4.872 1.032 1.00 0.00 C ATOM 58 CG PRO A 6 -6.257 -4.440 1.000 1.00 0.00 C ATOM 59 CD PRO A 6 -6.269 -2.936 0.920 1.00 0.00 C ATOM 0 HA PRO A 6 -3.272 -3.301 1.204 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.668 -5.758 0.416 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.515 -5.131 2.045 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.770 -4.875 0.142 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.781 -4.782 1.892 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.125 -2.572 0.351 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.327 -2.482 1.909 1.00 0.00 H new ATOM 67 N PRO A 7 -3.596 -4.429 -1.921 1.00 0.00 N ATOM 68 CA PRO A 7 -2.738 -4.814 -3.067 1.00 0.00 C ATOM 69 C PRO A 7 -1.592 -3.839 -3.315 1.00 0.00 C ATOM 70 O PRO A 7 -0.442 -4.244 -3.510 1.00 0.00 O ATOM 71 CB PRO A 7 -3.705 -4.774 -4.237 1.00 0.00 C ATOM 72 CG PRO A 7 -4.982 -5.188 -3.640 1.00 0.00 C ATOM 73 CD PRO A 7 -5.026 -4.519 -2.300 1.00 0.00 C ATOM 0 HA PRO A 7 -2.255 -5.777 -2.900 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.769 -3.776 -4.671 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.397 -5.449 -5.035 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.824 -4.882 -4.261 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.037 -6.272 -3.541 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.491 -3.535 -2.356 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.598 -5.101 -1.578 1.00 0.00 H new ATOM 81 N CYS A 8 -1.881 -2.565 -3.244 1.00 0.00 N ATOM 82 CA CYS A 8 -0.877 -1.587 -3.513 1.00 0.00 C ATOM 83 C CYS A 8 -0.340 -0.928 -2.241 1.00 0.00 C ATOM 84 O CYS A 8 0.278 0.140 -2.278 1.00 0.00 O ATOM 85 CB CYS A 8 -1.342 -0.589 -4.563 1.00 0.00 C ATOM 86 SG CYS A 8 -2.948 0.184 -4.269 1.00 0.00 S ATOM 0 H CYS A 8 -2.798 -2.190 -3.003 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.021 -2.109 -3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.592 0.198 -4.644 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.377 -1.097 -5.527 1.00 0.00 H new ATOM 91 N ARG A 9 -0.521 -1.605 -1.132 1.00 0.00 N ATOM 92 CA ARG A 9 0.013 -1.171 0.136 1.00 0.00 C ATOM 93 C ARG A 9 0.922 -2.243 0.718 1.00 0.00 C ATOM 94 O ARG A 9 2.086 -2.011 1.033 1.00 0.00 O ATOM 95 CB ARG A 9 -1.120 -0.967 1.102 1.00 0.00 C ATOM 96 CG ARG A 9 -0.638 -0.533 2.454 1.00 0.00 C ATOM 97 CD ARG A 9 -1.753 -0.383 3.469 1.00 0.00 C ATOM 98 NE ARG A 9 -1.189 -0.123 4.792 1.00 0.00 N ATOM 99 CZ ARG A 9 -1.855 0.221 5.898 1.00 0.00 C ATOM 100 NH1 ARG A 9 -3.168 0.420 5.873 1.00 0.00 N ATOM 101 NH2 ARG A 9 -1.184 0.385 7.030 1.00 0.00 N ATOM 0 H ARG A 9 -1.046 -2.478 -1.084 1.00 0.00 H new ATOM 0 HA ARG A 9 0.572 -0.248 -0.019 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.805 -0.218 0.704 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.684 -1.895 1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.086 -1.259 2.824 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.114 0.418 2.357 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.414 0.434 3.179 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.358 -1.289 3.494 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.177 -0.214 4.881 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.684 0.311 5.000 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.660 0.682 6.727 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.173 0.249 7.048 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.679 0.648 7.883 1.00 0.00 H new ATOM 115 N ASN A 10 0.359 -3.410 0.848 1.00 0.00 N ATOM 116 CA ASN A 10 1.003 -4.575 1.457 1.00 0.00 C ATOM 117 C ASN A 10 2.217 -5.029 0.665 1.00 0.00 C ATOM 118 O ASN A 10 3.161 -5.608 1.206 1.00 0.00 O ATOM 119 CB ASN A 10 -0.033 -5.702 1.622 1.00 0.00 C ATOM 120 CG ASN A 10 0.525 -6.981 2.204 1.00 0.00 C ATOM 121 OD1 ASN A 10 0.919 -7.888 1.467 1.00 0.00 O ATOM 122 ND2 ASN A 10 0.575 -7.062 3.512 1.00 0.00 N ATOM 0 H ASN A 10 -0.591 -3.599 0.528 1.00 0.00 H new ATOM 0 HA ASN A 10 1.375 -4.296 2.443 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.840 -5.347 2.263 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.472 -5.921 0.649 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.951 -7.899 3.957 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.238 -6.288 4.084 1.00 0.00 H new ATOM 129 N LYS A 11 2.202 -4.736 -0.602 1.00 0.00 N ATOM 130 CA LYS A 11 3.286 -5.061 -1.489 1.00 0.00 C ATOM 131 C LYS A 11 4.218 -3.871 -1.663 1.00 0.00 C ATOM 132 O LYS A 11 5.186 -3.934 -2.413 1.00 0.00 O ATOM 133 CB LYS A 11 2.728 -5.493 -2.855 1.00 0.00 C ATOM 134 CG LYS A 11 2.280 -6.967 -2.953 1.00 0.00 C ATOM 135 CD LYS A 11 1.227 -7.369 -1.926 1.00 0.00 C ATOM 136 CE LYS A 11 0.955 -8.868 -1.978 1.00 0.00 C ATOM 137 NZ LYS A 11 0.061 -9.312 -0.888 1.00 0.00 N ATOM 0 H LYS A 11 1.425 -4.257 -1.058 1.00 0.00 H new ATOM 0 HA LYS A 11 3.855 -5.882 -1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.878 -4.856 -3.099 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.490 -5.312 -3.613 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.885 -7.149 -3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.153 -7.609 -2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.564 -7.092 -0.927 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.303 -6.822 -2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.507 -9.121 -2.939 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.899 -9.409 -1.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.155 -10.340 -0.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.322 -8.827 -0.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.924 -9.082 -1.131 1.00 0.00 H new ATOM 151 N HIS A 12 3.933 -2.791 -0.954 1.00 0.00 N ATOM 152 CA HIS A 12 4.679 -1.545 -1.114 1.00 0.00 C ATOM 153 C HIS A 12 4.953 -0.924 0.238 1.00 0.00 C ATOM 154 O HIS A 12 4.276 0.028 0.649 1.00 0.00 O ATOM 155 CB HIS A 12 3.882 -0.559 -1.982 1.00 0.00 C ATOM 156 CG HIS A 12 3.538 -1.095 -3.323 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.425 -1.717 -3.698 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 4.371 -1.102 -4.417 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 2.533 -2.123 -5.014 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 3.729 -1.736 -5.408 1.00 0.00 N flip ATOM 0 H HIS A 12 3.188 -2.748 -0.258 1.00 0.00 H new ATOM 0 HA HIS A 12 5.627 -1.768 -1.604 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.964 -0.289 -1.461 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.461 0.357 -2.103 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.362 -0.675 -4.468 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.792 -2.648 -5.598 1.00 0.00 H new ATOM 0 HE2 HIS A 12 4.113 -1.897 -6.339 1.00 0.00 H new ATOM 168 N PRO A 13 5.917 -1.457 0.979 1.00 0.00 N ATOM 169 CA PRO A 13 6.194 -0.987 2.318 1.00 0.00 C ATOM 170 C PRO A 13 7.006 0.296 2.345 1.00 0.00 C ATOM 171 O PRO A 13 6.927 1.059 3.296 1.00 0.00 O ATOM 172 CB PRO A 13 6.957 -2.147 2.956 1.00 0.00 C ATOM 173 CG PRO A 13 7.637 -2.841 1.820 1.00 0.00 C ATOM 174 CD PRO A 13 6.821 -2.566 0.578 1.00 0.00 C ATOM 0 HA PRO A 13 5.279 -0.727 2.851 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.681 -1.787 3.688 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.281 -2.821 3.481 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.657 -2.475 1.700 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.703 -3.913 2.008 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.455 -2.280 -0.261 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.259 -3.446 0.267 1.00 0.00 H new ATOM 182 N ASP A 14 7.734 0.564 1.289 1.00 0.00 N ATOM 183 CA ASP A 14 8.595 1.727 1.271 1.00 0.00 C ATOM 184 C ASP A 14 7.811 2.994 0.965 1.00 0.00 C ATOM 185 O ASP A 14 7.953 3.994 1.652 1.00 0.00 O ATOM 186 CB ASP A 14 9.754 1.549 0.294 1.00 0.00 C ATOM 187 CG ASP A 14 10.690 2.732 0.280 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.652 2.747 1.075 1.00 0.00 O ATOM 189 OD2 ASP A 14 10.505 3.650 -0.546 1.00 0.00 O ATOM 0 H ASP A 14 7.750 0.002 0.438 1.00 0.00 H new ATOM 0 HA ASP A 14 9.018 1.832 2.270 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.313 0.652 0.559 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.358 1.393 -0.709 1.00 0.00 H new ATOM 194 N LEU A 15 6.928 2.934 -0.015 1.00 0.00 N ATOM 195 CA LEU A 15 6.181 4.112 -0.401 1.00 0.00 C ATOM 196 C LEU A 15 4.885 4.253 0.390 1.00 0.00 C ATOM 197 O LEU A 15 4.284 5.325 0.432 1.00 0.00 O ATOM 198 CB LEU A 15 5.951 4.174 -1.944 1.00 0.00 C ATOM 199 CG LEU A 15 5.160 3.026 -2.623 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.661 3.142 -2.400 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.476 2.951 -4.103 1.00 0.00 C ATOM 0 H LEU A 15 6.714 2.093 -0.551 1.00 0.00 H new ATOM 0 HA LEU A 15 6.792 4.977 -0.144 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.434 5.108 -2.164 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.929 4.231 -2.422 1.00 0.00 H new ATOM 0 HG LEU A 15 5.483 2.099 -2.149 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.154 2.314 -2.896 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.449 3.110 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.304 4.086 -2.813 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.908 2.138 -4.555 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.205 3.892 -4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.542 2.769 -4.239 1.00 0.00 H new ATOM 213 N CYS A 16 4.467 3.184 1.027 1.00 0.00 N ATOM 214 CA CYS A 16 3.252 3.208 1.789 1.00 0.00 C ATOM 215 C CYS A 16 3.470 2.537 3.132 1.00 0.00 C ATOM 216 O CYS A 16 3.616 3.209 4.156 1.00 0.00 O ATOM 217 CB CYS A 16 2.095 2.567 1.005 1.00 0.00 C ATOM 218 SG CYS A 16 0.511 2.525 1.898 1.00 0.00 S ATOM 0 H CYS A 16 4.955 2.288 1.029 1.00 0.00 H new ATOM 0 HA CYS A 16 2.970 4.245 1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.958 3.114 0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.374 1.548 0.738 1.00 0.00 H new