USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00964 USER MOD Single : A 12 ASN : amide:sc= -1.33 K(o=-1.3,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -3.765 5.535 0.319 1.00 0.00 N ATOM 11 CA CYS A 2 -3.093 4.355 0.924 1.00 0.00 C ATOM 12 C CYS A 2 -3.983 3.119 1.122 1.00 0.00 C ATOM 13 O CYS A 2 -5.172 3.129 0.864 1.00 0.00 O ATOM 14 CB CYS A 2 -2.484 4.817 2.267 1.00 0.00 C ATOM 15 SG CYS A 2 -1.092 5.965 2.129 1.00 0.00 S ATOM 0 HA CYS A 2 -2.334 4.012 0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.267 5.291 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.155 3.937 2.820 1.00 0.00 H new ATOM 20 N CYS A 3 -3.321 2.092 1.586 1.00 0.00 N ATOM 21 CA CYS A 3 -3.924 0.753 1.875 1.00 0.00 C ATOM 22 C CYS A 3 -5.224 0.790 2.698 1.00 0.00 C ATOM 23 O CYS A 3 -5.598 1.804 3.256 1.00 0.00 O ATOM 24 CB CYS A 3 -2.853 -0.050 2.604 1.00 0.00 C ATOM 25 SG CYS A 3 -3.172 -1.750 3.127 1.00 0.00 S ATOM 0 H CYS A 3 -2.322 2.132 1.789 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.225 0.301 0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.974 -0.072 1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.580 0.514 3.496 1.00 0.00 H new ATOM 30 N SER A 4 -5.860 -0.354 2.731 1.00 0.00 N ATOM 31 CA SER A 4 -7.131 -0.555 3.461 1.00 0.00 C ATOM 32 C SER A 4 -7.080 -1.929 4.140 1.00 0.00 C ATOM 33 O SER A 4 -7.519 -2.095 5.262 1.00 0.00 O ATOM 34 CB SER A 4 -8.295 -0.491 2.456 1.00 0.00 C ATOM 35 OG SER A 4 -9.461 -0.668 3.248 1.00 0.00 O ATOM 0 H SER A 4 -5.525 -1.192 2.255 1.00 0.00 H new ATOM 0 HA SER A 4 -7.277 0.217 4.217 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.313 0.464 1.931 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.208 -1.270 1.698 1.00 0.00 H new ATOM 0 HG SER A 4 -10.254 -0.638 2.674 1.00 0.00 H new ATOM 41 N TYR A 5 -6.535 -2.868 3.411 1.00 0.00 N ATOM 42 CA TYR A 5 -6.391 -4.270 3.893 1.00 0.00 C ATOM 43 C TYR A 5 -5.218 -4.364 4.893 1.00 0.00 C ATOM 44 O TYR A 5 -4.338 -3.526 4.861 1.00 0.00 O ATOM 45 CB TYR A 5 -6.150 -5.143 2.657 1.00 0.00 C ATOM 46 CG TYR A 5 -7.341 -4.985 1.695 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.468 -5.771 1.843 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.304 -4.056 0.672 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.538 -5.628 0.985 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.374 -3.914 -0.185 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.499 -4.700 -0.035 1.00 0.00 C ATOM 52 OH TYR A 5 -10.571 -4.557 -0.892 1.00 0.00 O ATOM 0 H TYR A 5 -6.173 -2.713 2.470 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.284 -4.608 4.419 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.224 -4.849 2.162 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.037 -6.187 2.949 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.511 -6.503 2.636 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.429 -3.436 0.543 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.413 -6.247 1.113 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.332 -3.183 -0.979 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.373 -3.858 -1.549 1.00 0.00 H new ATOM 62 N PRO A 6 -5.219 -5.358 5.754 1.00 0.00 N ATOM 63 CA PRO A 6 -4.127 -5.543 6.756 1.00 0.00 C ATOM 64 C PRO A 6 -2.692 -5.575 6.163 1.00 0.00 C ATOM 65 O PRO A 6 -1.866 -4.804 6.610 1.00 0.00 O ATOM 66 CB PRO A 6 -4.464 -6.842 7.501 1.00 0.00 C ATOM 67 CG PRO A 6 -5.842 -7.317 7.008 1.00 0.00 C ATOM 68 CD PRO A 6 -6.281 -6.407 5.852 1.00 0.00 C ATOM 0 HA PRO A 6 -4.096 -4.677 7.417 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.706 -7.601 7.309 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.480 -6.673 8.578 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.790 -8.354 6.676 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.569 -7.278 7.819 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.368 -6.967 4.921 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.257 -5.963 6.049 1.00 0.00 H new ATOM 76 N PRO A 7 -2.417 -6.432 5.198 1.00 0.00 N ATOM 77 CA PRO A 7 -1.022 -6.753 4.769 1.00 0.00 C ATOM 78 C PRO A 7 -0.376 -5.657 3.893 1.00 0.00 C ATOM 79 O PRO A 7 -0.284 -5.781 2.686 1.00 0.00 O ATOM 80 CB PRO A 7 -1.147 -8.092 4.049 1.00 0.00 C ATOM 81 CG PRO A 7 -2.573 -8.108 3.490 1.00 0.00 C ATOM 82 CD PRO A 7 -3.419 -7.200 4.396 1.00 0.00 C ATOM 0 HA PRO A 7 -0.345 -6.806 5.622 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.409 -8.182 3.252 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.981 -8.925 4.732 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.588 -7.749 2.461 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.972 -9.122 3.479 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.053 -6.534 3.810 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.078 -7.784 5.039 1.00 0.00 H new ATOM 90 N CYS A 8 0.051 -4.608 4.548 1.00 0.00 N ATOM 91 CA CYS A 8 0.711 -3.452 3.859 1.00 0.00 C ATOM 92 C CYS A 8 1.711 -2.787 4.815 1.00 0.00 C ATOM 93 O CYS A 8 1.771 -3.124 5.983 1.00 0.00 O ATOM 94 CB CYS A 8 -0.314 -2.386 3.448 1.00 0.00 C ATOM 95 SG CYS A 8 -1.642 -2.757 2.278 1.00 0.00 S ATOM 0 H CYS A 8 -0.032 -4.500 5.559 1.00 0.00 H new ATOM 0 HA CYS A 8 1.209 -3.841 2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.788 -2.032 4.364 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.248 -1.548 3.035 1.00 0.00 H new ATOM 100 N PHE A 9 2.466 -1.853 4.287 1.00 0.00 N ATOM 101 CA PHE A 9 3.474 -1.129 5.110 1.00 0.00 C ATOM 102 C PHE A 9 2.751 -0.010 5.897 1.00 0.00 C ATOM 103 O PHE A 9 3.388 0.813 6.522 1.00 0.00 O ATOM 104 CB PHE A 9 4.532 -0.521 4.174 1.00 0.00 C ATOM 105 CG PHE A 9 3.957 0.665 3.373 1.00 0.00 C ATOM 106 CD1 PHE A 9 3.172 0.492 2.247 1.00 0.00 C ATOM 107 CD2 PHE A 9 4.233 1.951 3.806 1.00 0.00 C ATOM 108 CE1 PHE A 9 2.676 1.592 1.570 1.00 0.00 C ATOM 109 CE2 PHE A 9 3.741 3.043 3.132 1.00 0.00 C ATOM 110 CZ PHE A 9 2.961 2.868 2.015 1.00 0.00 C ATOM 0 H PHE A 9 2.423 -1.562 3.310 1.00 0.00 H new ATOM 0 HA PHE A 9 3.963 -1.807 5.810 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.389 -0.186 4.759 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.895 -1.285 3.486 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.946 -0.504 1.896 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.843 2.098 4.685 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.064 1.452 0.691 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.968 4.040 3.481 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.572 3.726 1.486 1.00 0.00 H new ATOM 120 N ALA A 10 1.439 -0.011 5.838 1.00 0.00 N ATOM 121 CA ALA A 10 0.607 1.007 6.546 1.00 0.00 C ATOM 122 C ALA A 10 0.981 1.182 8.027 1.00 0.00 C ATOM 123 O ALA A 10 0.648 2.184 8.630 1.00 0.00 O ATOM 124 CB ALA A 10 -0.863 0.587 6.429 1.00 0.00 C ATOM 0 H ALA A 10 0.898 -0.697 5.312 1.00 0.00 H new ATOM 0 HA ALA A 10 0.788 1.972 6.073 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.492 1.317 6.940 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.145 0.538 5.377 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.999 -0.393 6.887 1.00 0.00 H new ATOM 130 N THR A 11 1.666 0.199 8.560 1.00 0.00 N ATOM 131 CA THR A 11 2.099 0.235 9.992 1.00 0.00 C ATOM 132 C THR A 11 3.413 1.015 10.163 1.00 0.00 C ATOM 133 O THR A 11 4.258 0.684 10.972 1.00 0.00 O ATOM 134 CB THR A 11 2.255 -1.227 10.483 1.00 0.00 C ATOM 135 OG1 THR A 11 3.222 -1.806 9.616 1.00 0.00 O ATOM 136 CG2 THR A 11 0.974 -2.050 10.240 1.00 0.00 C ATOM 0 H THR A 11 1.948 -0.641 8.054 1.00 0.00 H new ATOM 0 HA THR A 11 1.348 0.754 10.588 1.00 0.00 H new ATOM 0 HB THR A 11 2.501 -1.229 11.545 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.373 -2.740 9.872 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.123 -3.069 10.597 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.142 -1.595 10.777 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.750 -2.069 9.173 1.00 0.00 H new ATOM 144 N ASN A 12 3.521 2.044 9.366 1.00 0.00 N ATOM 145 CA ASN A 12 4.697 2.948 9.353 1.00 0.00 C ATOM 146 C ASN A 12 4.222 4.334 9.825 1.00 0.00 C ATOM 147 O ASN A 12 3.041 4.612 9.734 1.00 0.00 O ATOM 148 CB ASN A 12 5.225 2.984 7.920 1.00 0.00 C ATOM 149 CG ASN A 12 5.838 1.630 7.514 1.00 0.00 C ATOM 150 OD1 ASN A 12 5.642 0.608 8.143 1.00 0.00 O ATOM 151 ND2 ASN A 12 6.595 1.585 6.454 1.00 0.00 N ATOM 0 H ASN A 12 2.801 2.302 8.691 1.00 0.00 H new ATOM 0 HA ASN A 12 5.498 2.615 10.013 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.414 3.237 7.238 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.976 3.768 7.827 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.013 0.701 6.163 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.769 2.433 5.915 1.00 0.00 H new ATOM 158 N PRO A 13 5.125 5.162 10.311 1.00 0.00 N ATOM 159 CA PRO A 13 4.777 6.491 10.902 1.00 0.00 C ATOM 160 C PRO A 13 3.724 7.262 10.099 1.00 0.00 C ATOM 161 O PRO A 13 2.829 7.853 10.673 1.00 0.00 O ATOM 162 CB PRO A 13 6.098 7.252 10.997 1.00 0.00 C ATOM 163 CG PRO A 13 7.222 6.214 10.857 1.00 0.00 C ATOM 164 CD PRO A 13 6.598 4.904 10.346 1.00 0.00 C ATOM 0 HA PRO A 13 4.310 6.363 11.878 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.167 8.005 10.212 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.174 7.777 11.949 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.984 6.569 10.163 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.714 6.053 11.816 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.977 4.646 9.357 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.837 4.070 11.006 1.00 0.00 H new ATOM 172 N ASP A 14 3.864 7.229 8.798 1.00 0.00 N ATOM 173 CA ASP A 14 2.892 7.944 7.922 1.00 0.00 C ATOM 174 C ASP A 14 3.005 7.505 6.457 1.00 0.00 C ATOM 175 O ASP A 14 3.922 7.896 5.761 1.00 0.00 O ATOM 176 CB ASP A 14 3.143 9.469 8.025 1.00 0.00 C ATOM 177 CG ASP A 14 2.127 10.216 7.138 1.00 0.00 C ATOM 178 OD1 ASP A 14 1.041 10.453 7.640 1.00 0.00 O ATOM 179 OD2 ASP A 14 2.491 10.505 6.009 1.00 0.00 O ATOM 0 H ASP A 14 4.610 6.737 8.306 1.00 0.00 H new ATOM 0 HA ASP A 14 1.887 7.696 8.263 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.047 9.795 9.061 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.160 9.704 7.709 1.00 0.00 H new ATOM 184 N CYS A 15 2.063 6.696 6.042 1.00 0.00 N ATOM 185 CA CYS A 15 2.040 6.197 4.637 1.00 0.00 C ATOM 186 C CYS A 15 2.020 7.353 3.623 1.00 0.00 C ATOM 187 O CYS A 15 2.488 7.236 2.509 1.00 0.00 O ATOM 188 CB CYS A 15 0.795 5.318 4.422 1.00 0.00 C ATOM 189 SG CYS A 15 0.488 4.841 2.702 1.00 0.00 S ATOM 0 H CYS A 15 1.299 6.357 6.627 1.00 0.00 H new ATOM 0 HA CYS A 15 2.948 5.617 4.476 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.898 4.414 5.022 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.078 5.852 4.797 1.00 0.00 H new