USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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 -44:sc= 0.914 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -31:sc= 0.648 USER MOD Single : A 12 ASN : amide:sc= -0.588 K(o=-0.59,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 -2.783 3.058 0.321 1.00 0.00 N ATOM 21 CA CYS A 3 -1.986 2.984 1.593 1.00 0.00 C ATOM 22 C CYS A 3 -2.930 2.818 2.801 1.00 0.00 C ATOM 23 O CYS A 3 -2.560 2.247 3.808 1.00 0.00 O ATOM 24 CB CYS A 3 -1.189 4.279 1.720 1.00 0.00 C ATOM 25 SG CYS A 3 -0.226 4.627 3.214 1.00 0.00 S ATOM 0 HA CYS A 3 -1.313 2.127 1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.499 4.315 0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.892 5.102 1.592 1.00 0.00 H new ATOM 30 N SER A 4 -4.124 3.330 2.636 1.00 0.00 N ATOM 31 CA SER A 4 -5.173 3.264 3.700 1.00 0.00 C ATOM 32 C SER A 4 -6.136 2.101 3.377 1.00 0.00 C ATOM 33 O SER A 4 -7.305 2.135 3.713 1.00 0.00 O ATOM 34 CB SER A 4 -5.895 4.630 3.712 1.00 0.00 C ATOM 35 OG SER A 4 -6.841 4.544 4.768 1.00 0.00 O ATOM 0 H SER A 4 -4.423 3.804 1.784 1.00 0.00 H new ATOM 0 HA SER A 4 -4.752 3.075 4.687 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.191 5.445 3.880 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.386 4.824 2.758 1.00 0.00 H new ATOM 0 HG SER A 4 -7.298 3.678 4.728 1.00 0.00 H new ATOM 41 N TYR A 5 -5.594 1.101 2.727 1.00 0.00 N ATOM 42 CA TYR A 5 -6.391 -0.107 2.336 1.00 0.00 C ATOM 43 C TYR A 5 -5.516 -1.331 2.694 1.00 0.00 C ATOM 44 O TYR A 5 -4.446 -1.466 2.135 1.00 0.00 O ATOM 45 CB TYR A 5 -6.669 -0.050 0.811 1.00 0.00 C ATOM 46 CG TYR A 5 -7.655 -1.147 0.365 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.857 -1.334 1.027 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.359 -1.958 -0.712 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.741 -2.309 0.620 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.246 -2.934 -1.118 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.442 -3.116 -0.456 1.00 0.00 C ATOM 52 OH TYR A 5 -10.324 -4.096 -0.867 1.00 0.00 O ATOM 0 H TYR A 5 -4.614 1.069 2.445 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.351 -0.160 2.849 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.073 0.929 0.552 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.731 -0.162 0.267 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.104 -0.708 1.872 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.426 -1.828 -1.241 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.674 -2.442 1.148 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.001 -3.561 -1.962 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.951 -4.568 -1.641 1.00 0.00 H new ATOM 62 N PRO A 6 -5.962 -2.184 3.595 1.00 0.00 N ATOM 63 CA PRO A 6 -5.093 -3.247 4.189 1.00 0.00 C ATOM 64 C PRO A 6 -4.308 -4.125 3.182 1.00 0.00 C ATOM 65 O PRO A 6 -3.116 -4.270 3.370 1.00 0.00 O ATOM 66 CB PRO A 6 -6.018 -4.099 5.071 1.00 0.00 C ATOM 67 CG PRO A 6 -7.399 -3.425 5.083 1.00 0.00 C ATOM 68 CD PRO A 6 -7.356 -2.215 4.136 1.00 0.00 C ATOM 0 HA PRO A 6 -4.293 -2.761 4.748 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.091 -5.114 4.681 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.620 -4.174 6.083 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.168 -4.129 4.764 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.657 -3.107 6.093 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.087 -2.318 3.334 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.592 -1.292 4.666 1.00 0.00 H new ATOM 76 N PRO A 7 -4.934 -4.685 2.164 1.00 0.00 N ATOM 77 CA PRO A 7 -4.228 -5.593 1.205 1.00 0.00 C ATOM 78 C PRO A 7 -3.142 -4.825 0.437 1.00 0.00 C ATOM 79 O PRO A 7 -2.142 -5.393 0.044 1.00 0.00 O ATOM 80 CB PRO A 7 -5.307 -6.147 0.297 1.00 0.00 C ATOM 81 CG PRO A 7 -6.516 -5.238 0.457 1.00 0.00 C ATOM 82 CD PRO A 7 -6.376 -4.517 1.808 1.00 0.00 C ATOM 0 HA PRO A 7 -3.705 -6.406 1.709 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.970 -6.165 -0.739 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.554 -7.173 0.570 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.564 -4.517 -0.359 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.439 -5.818 0.425 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.647 -3.464 1.728 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.027 -4.957 2.564 1.00 0.00 H new ATOM 90 N CYS A 8 -3.375 -3.550 0.245 1.00 0.00 N ATOM 91 CA CYS A 8 -2.378 -2.708 -0.483 1.00 0.00 C ATOM 92 C CYS A 8 -1.203 -2.461 0.468 1.00 0.00 C ATOM 93 O CYS A 8 -0.048 -2.642 0.134 1.00 0.00 O ATOM 94 CB CYS A 8 -2.976 -1.366 -0.855 1.00 0.00 C ATOM 95 SG CYS A 8 -1.823 -0.192 -1.614 1.00 0.00 S ATOM 0 H CYS A 8 -4.211 -3.058 0.560 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.067 -3.219 -1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.805 -1.534 -1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.394 -0.911 0.043 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.448 0.914 -1.889 1.00 0.00 H new ATOM 100 N PHE A 9 -1.569 -2.046 1.652 1.00 0.00 N ATOM 101 CA PHE A 9 -0.570 -1.749 2.711 1.00 0.00 C ATOM 102 C PHE A 9 0.188 -3.037 3.082 1.00 0.00 C ATOM 103 O PHE A 9 1.284 -2.980 3.605 1.00 0.00 O ATOM 104 CB PHE A 9 -1.323 -1.184 3.926 1.00 0.00 C ATOM 105 CG PHE A 9 -0.291 -0.622 4.913 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.157 0.671 4.732 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.205 -1.368 5.967 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.086 1.211 5.585 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.141 -0.822 6.825 1.00 0.00 C ATOM 110 CZ PHE A 9 1.581 0.471 6.631 1.00 0.00 C ATOM 0 H PHE A 9 -2.539 -1.899 1.931 1.00 0.00 H new ATOM 0 HA PHE A 9 0.161 -1.019 2.363 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.015 -0.402 3.614 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.917 -1.965 4.401 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.226 1.262 3.913 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.140 -2.380 6.120 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.430 2.223 5.433 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.528 -1.407 7.646 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.313 0.900 7.300 1.00 0.00 H new ATOM 120 N ALA A 10 -0.425 -4.161 2.795 1.00 0.00 N ATOM 121 CA ALA A 10 0.208 -5.480 3.103 1.00 0.00 C ATOM 122 C ALA A 10 1.487 -5.621 2.272 1.00 0.00 C ATOM 123 O ALA A 10 2.491 -6.089 2.774 1.00 0.00 O ATOM 124 CB ALA A 10 -0.772 -6.610 2.756 1.00 0.00 C ATOM 0 H ALA A 10 -1.344 -4.220 2.357 1.00 0.00 H new ATOM 0 HA ALA A 10 0.455 -5.539 4.163 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.312 -7.572 2.980 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.682 -6.497 3.346 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.019 -6.564 1.695 1.00 0.00 H new ATOM 130 N THR A 11 1.414 -5.208 1.028 1.00 0.00 N ATOM 131 CA THR A 11 2.616 -5.302 0.142 1.00 0.00 C ATOM 132 C THR A 11 3.437 -4.002 0.262 1.00 0.00 C ATOM 133 O THR A 11 4.507 -3.897 -0.307 1.00 0.00 O ATOM 134 CB THR A 11 2.143 -5.550 -1.330 1.00 0.00 C ATOM 135 OG1 THR A 11 3.331 -5.589 -2.109 1.00 0.00 O ATOM 136 CG2 THR A 11 1.304 -4.413 -1.927 1.00 0.00 C ATOM 0 H THR A 11 0.581 -4.813 0.592 1.00 0.00 H new ATOM 0 HA THR A 11 3.254 -6.133 0.442 1.00 0.00 H new ATOM 0 HB THR A 11 1.532 -6.452 -1.333 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.005 -5.001 -1.708 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.019 -4.668 -2.948 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.407 -4.269 -1.325 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.889 -3.493 -1.932 1.00 0.00 H new ATOM 144 N ASN A 12 2.910 -3.052 1.002 1.00 0.00 N ATOM 145 CA ASN A 12 3.605 -1.747 1.206 1.00 0.00 C ATOM 146 C ASN A 12 3.464 -1.324 2.692 1.00 0.00 C ATOM 147 O ASN A 12 2.863 -0.313 3.009 1.00 0.00 O ATOM 148 CB ASN A 12 2.959 -0.716 0.257 1.00 0.00 C ATOM 149 CG ASN A 12 3.630 0.665 0.399 1.00 0.00 C ATOM 150 OD1 ASN A 12 4.679 0.824 0.994 1.00 0.00 O ATOM 151 ND2 ASN A 12 3.048 1.700 -0.141 1.00 0.00 N ATOM 0 H ASN A 12 2.012 -3.132 1.479 1.00 0.00 H new ATOM 0 HA ASN A 12 4.669 -1.820 0.981 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.045 -1.061 -0.773 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.895 -0.631 0.477 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.473 2.624 -0.061 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.168 1.586 -0.644 1.00 0.00 H new ATOM 158 N PRO A 13 4.035 -2.118 3.575 1.00 0.00 N ATOM 159 CA PRO A 13 3.926 -1.894 5.046 1.00 0.00 C ATOM 160 C PRO A 13 4.762 -0.668 5.443 1.00 0.00 C ATOM 161 O PRO A 13 4.655 -0.157 6.541 1.00 0.00 O ATOM 162 CB PRO A 13 4.427 -3.182 5.692 1.00 0.00 C ATOM 163 CG PRO A 13 5.213 -3.942 4.610 1.00 0.00 C ATOM 164 CD PRO A 13 4.862 -3.320 3.249 1.00 0.00 C ATOM 0 HA PRO A 13 2.908 -1.683 5.373 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.063 -2.963 6.550 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.593 -3.781 6.058 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.285 -3.872 4.797 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.955 -5.001 4.624 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.761 -3.043 2.698 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.309 -4.022 2.625 1.00 0.00 H new ATOM 172 N ASP A 14 5.571 -0.248 4.507 1.00 0.00 N ATOM 173 CA ASP A 14 6.466 0.925 4.698 1.00 0.00 C ATOM 174 C ASP A 14 5.735 2.257 4.485 1.00 0.00 C ATOM 175 O ASP A 14 6.370 3.292 4.562 1.00 0.00 O ATOM 176 CB ASP A 14 7.631 0.799 3.704 1.00 0.00 C ATOM 177 CG ASP A 14 8.368 -0.530 3.954 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.887 -1.524 3.431 1.00 0.00 O ATOM 179 OD2 ASP A 14 9.366 -0.480 4.653 1.00 0.00 O ATOM 0 H ASP A 14 5.649 -0.686 3.589 1.00 0.00 H new ATOM 0 HA ASP A 14 6.826 0.928 5.727 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.257 0.835 2.681 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.318 1.637 3.822 1.00 0.00 H new ATOM 184 N CYS A 15 4.445 2.221 4.227 1.00 0.00 N ATOM 185 CA CYS A 15 3.726 3.519 4.015 1.00 0.00 C ATOM 186 C CYS A 15 3.178 4.031 5.358 1.00 0.00 C ATOM 187 O CYS A 15 3.295 3.390 6.384 1.00 0.00 O ATOM 188 CB CYS A 15 2.568 3.310 3.003 1.00 0.00 C ATOM 189 SG CYS A 15 1.680 4.830 2.579 1.00 0.00 S ATOM 0 H CYS A 15 3.876 1.378 4.156 1.00 0.00 H new ATOM 0 HA CYS A 15 4.417 4.260 3.613 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.971 2.870 2.091 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.861 2.592 3.418 1.00 0.00 H new