USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 1 GLY N :NH3+ 148:sc= 0.0362 (180deg=0) USER MOD Single : A 4 SER OG : rot -120:sc= -1.06 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.134 0.772 -3.711 1.00 0.00 N ATOM 2 CA GLY A 1 -6.741 1.108 -3.333 1.00 0.00 C ATOM 3 C GLY A 1 -5.744 0.404 -4.223 1.00 0.00 C ATOM 4 O GLY A 1 -6.022 -0.687 -4.711 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.736 0.780 -2.863 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.487 1.473 -4.393 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.158 -0.174 -4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.594 2.186 -3.401 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.566 0.827 -2.294 1.00 0.00 H new ATOM 10 N CYS A 2 -4.597 1.026 -4.440 1.00 0.00 N ATOM 11 CA CYS A 2 -3.557 0.447 -5.279 1.00 0.00 C ATOM 12 C CYS A 2 -2.639 -0.428 -4.437 1.00 0.00 C ATOM 13 O CYS A 2 -2.863 -1.629 -4.303 1.00 0.00 O ATOM 14 CB CYS A 2 -2.768 1.558 -5.974 1.00 0.00 C ATOM 15 SG CYS A 2 -3.142 3.225 -5.333 1.00 0.00 S ATOM 0 H CYS A 2 -4.360 1.936 -4.045 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.017 -0.177 -6.046 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.702 1.363 -5.858 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.982 1.531 -7.042 1.00 0.00 H new ATOM 20 N CYS A 3 -1.622 0.183 -3.845 1.00 0.00 N ATOM 21 CA CYS A 3 -0.684 -0.540 -2.990 1.00 0.00 C ATOM 22 C CYS A 3 -1.260 -0.755 -1.599 1.00 0.00 C ATOM 23 O CYS A 3 -0.609 -0.491 -0.592 1.00 0.00 O ATOM 24 CB CYS A 3 0.649 0.202 -2.896 1.00 0.00 C ATOM 25 SG CYS A 3 1.929 -0.391 -4.043 1.00 0.00 S ATOM 0 H CYS A 3 -1.423 1.179 -3.940 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.511 -1.516 -3.444 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.474 1.261 -3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.026 0.117 -1.877 1.00 0.00 H new ATOM 30 N SER A 4 -2.477 -1.252 -1.564 1.00 0.00 N ATOM 31 CA SER A 4 -3.164 -1.530 -0.315 1.00 0.00 C ATOM 32 C SER A 4 -2.669 -2.845 0.278 1.00 0.00 C ATOM 33 O SER A 4 -2.903 -3.150 1.446 1.00 0.00 O ATOM 34 CB SER A 4 -4.668 -1.581 -0.561 1.00 0.00 C ATOM 35 OG SER A 4 -5.140 -0.334 -1.049 1.00 0.00 O ATOM 0 H SER A 4 -3.020 -1.476 -2.398 1.00 0.00 H new ATOM 0 HA SER A 4 -2.951 -0.735 0.399 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.897 -2.368 -1.279 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.184 -1.834 0.365 1.00 0.00 H new ATOM 0 HG SER A 4 -5.810 0.027 -0.431 1.00 0.00 H new ATOM 41 N THR A 5 -1.980 -3.614 -0.546 1.00 0.00 N ATOM 42 CA THR A 5 -1.442 -4.893 -0.134 1.00 0.00 C ATOM 43 C THR A 5 0.067 -4.790 0.103 1.00 0.00 C ATOM 44 O THR A 5 0.809 -4.298 -0.750 1.00 0.00 O ATOM 45 CB THR A 5 -1.734 -5.963 -1.206 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.143 -6.009 -1.461 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.249 -7.338 -0.769 1.00 0.00 C ATOM 0 H THR A 5 -1.780 -3.369 -1.516 1.00 0.00 H new ATOM 0 HA THR A 5 -1.923 -5.184 0.800 1.00 0.00 H new ATOM 0 HB THR A 5 -1.197 -5.690 -2.114 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.330 -6.687 -2.143 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.471 -8.067 -1.548 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.173 -7.307 -0.598 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.755 -7.626 0.152 1.00 0.00 H new ATOM 55 N PRO A 6 0.535 -5.247 1.275 1.00 0.00 N ATOM 56 CA PRO A 6 1.955 -5.216 1.632 1.00 0.00 C ATOM 57 C PRO A 6 2.774 -6.202 0.798 1.00 0.00 C ATOM 58 O PRO A 6 2.220 -7.121 0.196 1.00 0.00 O ATOM 59 CB PRO A 6 1.962 -5.623 3.110 1.00 0.00 C ATOM 60 CG PRO A 6 0.721 -6.426 3.287 1.00 0.00 C ATOM 61 CD PRO A 6 -0.291 -5.836 2.347 1.00 0.00 C ATOM 0 HA PRO A 6 2.405 -4.240 1.449 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.849 -6.206 3.356 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.964 -4.749 3.761 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.900 -7.477 3.058 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.370 -6.380 4.318 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.969 -6.596 1.959 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.905 -5.083 2.840 1.00 0.00 H new ATOM 69 N PRO A 7 4.104 -6.024 0.734 1.00 0.00 N ATOM 70 CA PRO A 7 4.830 -4.966 1.414 1.00 0.00 C ATOM 71 C PRO A 7 5.198 -3.798 0.498 1.00 0.00 C ATOM 72 O PRO A 7 6.354 -3.642 0.110 1.00 0.00 O ATOM 73 CB PRO A 7 6.085 -5.711 1.868 1.00 0.00 C ATOM 74 CG PRO A 7 6.287 -6.810 0.856 1.00 0.00 C ATOM 75 CD PRO A 7 5.041 -6.869 -0.003 1.00 0.00 C ATOM 0 HA PRO A 7 4.250 -4.499 2.210 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.947 -5.045 1.901 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.958 -6.119 2.871 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.166 -6.611 0.244 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.455 -7.765 1.354 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.224 -6.490 -1.008 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.670 -7.888 -0.109 1.00 0.00 H new ATOM 83 N CYS A 8 4.221 -2.973 0.166 1.00 0.00 N ATOM 84 CA CYS A 8 4.473 -1.822 -0.688 1.00 0.00 C ATOM 85 C CYS A 8 4.874 -0.632 0.153 1.00 0.00 C ATOM 86 O CYS A 8 4.639 -0.591 1.361 1.00 0.00 O ATOM 87 CB CYS A 8 3.257 -1.464 -1.534 1.00 0.00 C ATOM 88 SG CYS A 8 3.616 -0.324 -2.915 1.00 0.00 S ATOM 0 H CYS A 8 3.253 -3.075 0.471 1.00 0.00 H new ATOM 0 HA CYS A 8 5.285 -2.088 -1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.826 -2.381 -1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.501 -1.012 -0.891 1.00 0.00 H new ATOM 93 N ALA A 9 5.480 0.329 -0.506 1.00 0.00 N ATOM 94 CA ALA A 9 5.936 1.546 0.145 1.00 0.00 C ATOM 95 C ALA A 9 4.762 2.461 0.448 1.00 0.00 C ATOM 96 O ALA A 9 4.729 3.140 1.471 1.00 0.00 O ATOM 97 CB ALA A 9 6.958 2.262 -0.728 1.00 0.00 C ATOM 0 H ALA A 9 5.673 0.294 -1.507 1.00 0.00 H new ATOM 0 HA ALA A 9 6.413 1.276 1.087 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.290 3.172 -0.228 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.813 1.608 -0.898 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.503 2.520 -1.684 1.00 0.00 H new ATOM 103 N VAL A 10 3.792 2.469 -0.451 1.00 0.00 N ATOM 104 CA VAL A 10 2.612 3.302 -0.278 1.00 0.00 C ATOM 105 C VAL A 10 1.424 2.453 0.140 1.00 0.00 C ATOM 106 O VAL A 10 0.474 2.286 -0.621 1.00 0.00 O ATOM 107 CB VAL A 10 2.238 4.076 -1.558 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.400 5.301 -1.216 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.478 4.469 -2.350 1.00 0.00 C ATOM 0 H VAL A 10 3.797 1.911 -1.305 1.00 0.00 H new ATOM 0 HA VAL A 10 2.858 4.027 0.498 1.00 0.00 H new ATOM 0 HB VAL A 10 1.641 3.416 -2.188 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.145 5.835 -2.132 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.485 4.987 -0.713 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.969 5.959 -0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.180 5.013 -3.246 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.116 5.104 -1.735 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.027 3.572 -2.636 1.00 0.00 H new ATOM 119 N LEU A 11 1.494 1.906 1.346 1.00 0.00 N ATOM 120 CA LEU A 11 0.429 1.060 1.871 1.00 0.00 C ATOM 121 C LEU A 11 -0.908 1.803 1.866 1.00 0.00 C ATOM 122 O LEU A 11 -1.970 1.204 1.696 1.00 0.00 O ATOM 123 CB LEU A 11 0.773 0.598 3.290 1.00 0.00 C ATOM 124 CG LEU A 11 -0.170 -0.452 3.881 1.00 0.00 C ATOM 125 CD1 LEU A 11 -0.122 -1.736 3.066 1.00 0.00 C ATOM 126 CD2 LEU A 11 0.187 -0.728 5.333 1.00 0.00 C ATOM 0 H LEU A 11 2.281 2.033 1.982 1.00 0.00 H new ATOM 0 HA LEU A 11 0.336 0.186 1.227 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.785 0.194 3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.779 1.468 3.947 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.187 -0.061 3.843 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.799 -2.470 3.503 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.426 -1.527 2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.893 -2.132 3.070 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.493 -1.477 5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.211 -1.097 5.392 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.100 0.192 5.910 1.00 0.00 H new ATOM 138 N TYR A 12 -0.846 3.119 2.028 1.00 0.00 N ATOM 139 CA TYR A 12 -2.046 3.944 2.028 1.00 0.00 C ATOM 140 C TYR A 12 -2.245 4.569 0.652 1.00 0.00 C ATOM 141 O TYR A 12 -2.411 5.779 0.506 1.00 0.00 O ATOM 142 CB TYR A 12 -1.959 5.021 3.117 1.00 0.00 C ATOM 143 CG TYR A 12 -3.267 5.735 3.386 1.00 0.00 C ATOM 144 CD1 TYR A 12 -4.455 5.026 3.519 1.00 0.00 C ATOM 145 CD2 TYR A 12 -3.313 7.118 3.508 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.650 5.674 3.766 1.00 0.00 C ATOM 147 CE2 TYR A 12 -4.504 7.775 3.755 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.670 7.048 3.882 1.00 0.00 C ATOM 149 OH TYR A 12 -6.857 7.700 4.127 1.00 0.00 O ATOM 0 H TYR A 12 0.023 3.637 2.161 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.909 3.316 2.250 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.612 4.560 4.042 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.209 5.757 2.826 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.444 3.950 3.428 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.402 7.690 3.408 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.564 5.107 3.868 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.522 8.851 3.848 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.695 8.665 4.181 1.00 0.00 H new ATOM 159 N CYS A 13 -2.213 3.720 -0.353 1.00 0.00 N ATOM 160 CA CYS A 13 -2.377 4.151 -1.731 1.00 0.00 C ATOM 161 C CYS A 13 -3.857 4.242 -2.086 1.00 0.00 C ATOM 162 O CYS A 13 -4.492 3.236 -2.425 1.00 0.00 O ATOM 163 CB CYS A 13 -1.659 3.182 -2.671 1.00 0.00 C ATOM 164 SG CYS A 13 -1.442 3.788 -4.378 1.00 0.00 S ATOM 0 H CYS A 13 -2.073 2.716 -0.242 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.936 5.141 -1.846 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.678 2.954 -2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.218 2.247 -2.701 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.414 5.440 -1.994 1.00 0.00 N TER 172 NH2 A 14