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 -49:sc= 0.986 USER MOD Single : A 12 ASN : amide:sc= -0.528 X(o=-0.53,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.139 4.757 2.619 1.00 0.00 N ATOM 11 CA CYS A 2 -3.829 4.372 1.210 1.00 0.00 C ATOM 12 C CYS A 2 -4.204 2.906 0.939 1.00 0.00 C ATOM 13 O CYS A 2 -5.087 2.621 0.152 1.00 0.00 O ATOM 14 CB CYS A 2 -2.325 4.593 0.969 1.00 0.00 C ATOM 15 SG CYS A 2 -1.688 4.273 -0.696 1.00 0.00 S ATOM 0 HA CYS A 2 -4.416 4.988 0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.092 5.626 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.776 3.960 1.666 1.00 0.00 H new ATOM 20 N CYS A 3 -3.507 2.027 1.614 1.00 0.00 N ATOM 21 CA CYS A 3 -3.738 0.560 1.476 1.00 0.00 C ATOM 22 C CYS A 3 -4.769 0.106 2.519 1.00 0.00 C ATOM 23 O CYS A 3 -4.459 -0.069 3.683 1.00 0.00 O ATOM 24 CB CYS A 3 -2.384 -0.126 1.670 1.00 0.00 C ATOM 25 SG CYS A 3 -2.324 -1.933 1.626 1.00 0.00 S ATOM 0 H CYS A 3 -2.768 2.274 2.272 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.139 0.299 0.497 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.709 0.248 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.982 0.197 2.631 1.00 0.00 H new ATOM 30 N SER A 4 -5.978 -0.066 2.048 1.00 0.00 N ATOM 31 CA SER A 4 -7.122 -0.501 2.895 1.00 0.00 C ATOM 32 C SER A 4 -6.882 -1.843 3.599 1.00 0.00 C ATOM 33 O SER A 4 -7.432 -2.099 4.654 1.00 0.00 O ATOM 34 CB SER A 4 -8.360 -0.597 2.000 1.00 0.00 C ATOM 35 OG SER A 4 -8.540 0.722 1.503 1.00 0.00 O ATOM 0 H SER A 4 -6.224 0.085 1.070 1.00 0.00 H new ATOM 0 HA SER A 4 -7.255 0.235 3.688 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.210 -1.310 1.189 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.232 -0.932 2.562 1.00 0.00 H new ATOM 0 HG SER A 4 -9.322 0.745 0.913 1.00 0.00 H new ATOM 41 N TYR A 5 -6.062 -2.655 2.984 1.00 0.00 N ATOM 42 CA TYR A 5 -5.727 -3.998 3.540 1.00 0.00 C ATOM 43 C TYR A 5 -4.979 -3.882 4.888 1.00 0.00 C ATOM 44 O TYR A 5 -4.256 -2.926 5.088 1.00 0.00 O ATOM 45 CB TYR A 5 -4.861 -4.722 2.508 1.00 0.00 C ATOM 46 CG TYR A 5 -5.643 -4.872 1.193 1.00 0.00 C ATOM 47 CD1 TYR A 5 -6.451 -5.971 0.982 1.00 0.00 C ATOM 48 CD2 TYR A 5 -5.548 -3.910 0.204 1.00 0.00 C ATOM 49 CE1 TYR A 5 -7.153 -6.108 -0.198 1.00 0.00 C ATOM 50 CE2 TYR A 5 -6.250 -4.047 -0.975 1.00 0.00 C ATOM 51 CZ TYR A 5 -7.056 -5.147 -1.184 1.00 0.00 C ATOM 52 OH TYR A 5 -7.758 -5.285 -2.364 1.00 0.00 O ATOM 0 H TYR A 5 -5.601 -2.438 2.100 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.643 -4.555 3.735 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.941 -4.164 2.334 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.572 -5.703 2.885 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.534 -6.729 1.746 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.919 -3.045 0.356 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.782 -6.972 -0.351 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.168 -3.289 -1.739 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.575 -4.518 -2.945 1.00 0.00 H new ATOM 62 N PRO A 6 -5.163 -4.832 5.781 1.00 0.00 N ATOM 63 CA PRO A 6 -4.270 -4.983 6.968 1.00 0.00 C ATOM 64 C PRO A 6 -2.789 -5.263 6.592 1.00 0.00 C ATOM 65 O PRO A 6 -1.945 -4.483 6.990 1.00 0.00 O ATOM 66 CB PRO A 6 -4.898 -6.113 7.812 1.00 0.00 C ATOM 67 CG PRO A 6 -6.140 -6.629 7.055 1.00 0.00 C ATOM 68 CD PRO A 6 -6.267 -5.842 5.741 1.00 0.00 C ATOM 0 HA PRO A 6 -4.211 -4.052 7.531 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.181 -6.920 7.965 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.178 -5.743 8.799 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.044 -7.695 6.851 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.036 -6.500 7.663 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.168 -6.499 4.877 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.241 -5.358 5.664 1.00 0.00 H new ATOM 76 N PRO A 7 -2.477 -6.317 5.860 1.00 0.00 N ATOM 77 CA PRO A 7 -1.074 -6.622 5.450 1.00 0.00 C ATOM 78 C PRO A 7 -0.689 -5.733 4.256 1.00 0.00 C ATOM 79 O PRO A 7 -1.043 -6.020 3.128 1.00 0.00 O ATOM 80 CB PRO A 7 -1.076 -8.101 5.110 1.00 0.00 C ATOM 81 CG PRO A 7 -2.502 -8.377 4.628 1.00 0.00 C ATOM 82 CD PRO A 7 -3.415 -7.353 5.328 1.00 0.00 C ATOM 0 HA PRO A 7 -0.336 -6.417 6.226 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.343 -8.332 4.337 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.825 -8.709 5.979 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.570 -8.278 3.545 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.803 -9.395 4.875 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.132 -6.919 4.631 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.990 -7.817 6.129 1.00 0.00 H new ATOM 90 N CYS A 8 0.023 -4.678 4.557 1.00 0.00 N ATOM 91 CA CYS A 8 0.476 -3.715 3.503 1.00 0.00 C ATOM 92 C CYS A 8 1.993 -3.500 3.508 1.00 0.00 C ATOM 93 O CYS A 8 2.654 -3.662 4.515 1.00 0.00 O ATOM 94 CB CYS A 8 -0.231 -2.381 3.728 1.00 0.00 C ATOM 95 SG CYS A 8 -2.031 -2.394 3.569 1.00 0.00 S ATOM 0 H CYS A 8 0.316 -4.437 5.504 1.00 0.00 H new ATOM 0 HA CYS A 8 0.221 -4.137 2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.022 -2.023 4.726 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.170 -1.657 3.019 1.00 0.00 H new ATOM 100 N PHE A 9 2.472 -3.135 2.348 1.00 0.00 N ATOM 101 CA PHE A 9 3.916 -2.868 2.112 1.00 0.00 C ATOM 102 C PHE A 9 4.189 -1.372 2.384 1.00 0.00 C ATOM 103 O PHE A 9 4.821 -0.683 1.607 1.00 0.00 O ATOM 104 CB PHE A 9 4.210 -3.281 0.642 1.00 0.00 C ATOM 105 CG PHE A 9 3.430 -2.419 -0.380 1.00 0.00 C ATOM 106 CD1 PHE A 9 2.075 -2.587 -0.616 1.00 0.00 C ATOM 107 CD2 PHE A 9 4.105 -1.440 -1.081 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.420 -1.784 -1.531 1.00 0.00 C ATOM 109 CE2 PHE A 9 3.455 -0.640 -1.991 1.00 0.00 C ATOM 110 CZ PHE A 9 2.111 -0.809 -2.218 1.00 0.00 C ATOM 0 H PHE A 9 1.891 -3.007 1.520 1.00 0.00 H new ATOM 0 HA PHE A 9 4.571 -3.435 2.773 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.279 -3.190 0.449 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.949 -4.330 0.503 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.527 -3.350 -0.082 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.162 -1.300 -0.912 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.363 -1.921 -1.708 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.001 0.122 -2.527 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.598 -0.181 -2.931 1.00 0.00 H new ATOM 120 N ALA A 10 3.690 -0.925 3.510 1.00 0.00 N ATOM 121 CA ALA A 10 3.839 0.495 3.955 1.00 0.00 C ATOM 122 C ALA A 10 5.273 1.053 3.903 1.00 0.00 C ATOM 123 O ALA A 10 5.455 2.256 3.914 1.00 0.00 O ATOM 124 CB ALA A 10 3.305 0.600 5.388 1.00 0.00 C ATOM 0 H ALA A 10 3.166 -1.509 4.162 1.00 0.00 H new ATOM 0 HA ALA A 10 3.273 1.102 3.248 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.402 1.628 5.738 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.255 0.308 5.407 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.878 -0.061 6.039 1.00 0.00 H new ATOM 130 N THR A 11 6.245 0.176 3.848 1.00 0.00 N ATOM 131 CA THR A 11 7.678 0.611 3.796 1.00 0.00 C ATOM 132 C THR A 11 8.123 0.945 2.359 1.00 0.00 C ATOM 133 O THR A 11 9.246 0.709 1.956 1.00 0.00 O ATOM 134 CB THR A 11 8.516 -0.545 4.431 1.00 0.00 C ATOM 135 OG1 THR A 11 9.873 -0.119 4.396 1.00 0.00 O ATOM 136 CG2 THR A 11 8.470 -1.844 3.592 1.00 0.00 C ATOM 0 H THR A 11 6.106 -0.834 3.837 1.00 0.00 H new ATOM 0 HA THR A 11 7.827 1.535 4.354 1.00 0.00 H new ATOM 0 HB THR A 11 8.120 -0.749 5.426 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.089 0.211 3.499 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.069 -2.613 4.079 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.439 -2.186 3.508 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.870 -1.649 2.597 1.00 0.00 H new ATOM 144 N ASN A 12 7.192 1.498 1.628 1.00 0.00 N ATOM 145 CA ASN A 12 7.407 1.900 0.220 1.00 0.00 C ATOM 146 C ASN A 12 6.801 3.296 -0.041 1.00 0.00 C ATOM 147 O ASN A 12 5.870 3.683 0.641 1.00 0.00 O ATOM 148 CB ASN A 12 6.747 0.853 -0.627 1.00 0.00 C ATOM 149 CG ASN A 12 7.487 -0.485 -0.479 1.00 0.00 C ATOM 150 OD1 ASN A 12 7.280 -1.232 0.457 1.00 0.00 O ATOM 151 ND2 ASN A 12 8.361 -0.822 -1.387 1.00 0.00 N ATOM 0 H ASN A 12 6.252 1.693 1.972 1.00 0.00 H new ATOM 0 HA ASN A 12 8.469 1.971 -0.016 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.705 0.737 -0.330 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.747 1.165 -1.671 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.864 -1.706 -1.308 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.542 -0.202 -2.176 1.00 0.00 H new ATOM 158 N PRO A 13 7.330 4.015 -1.011 1.00 0.00 N ATOM 159 CA PRO A 13 6.822 5.368 -1.382 1.00 0.00 C ATOM 160 C PRO A 13 5.434 5.259 -2.029 1.00 0.00 C ATOM 161 O PRO A 13 4.460 5.761 -1.502 1.00 0.00 O ATOM 162 CB PRO A 13 7.868 5.956 -2.331 1.00 0.00 C ATOM 163 CG PRO A 13 8.748 4.784 -2.798 1.00 0.00 C ATOM 164 CD PRO A 13 8.488 3.595 -1.860 1.00 0.00 C ATOM 0 HA PRO A 13 6.691 6.016 -0.516 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.390 6.443 -3.180 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.468 6.713 -1.825 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.512 4.516 -3.828 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.801 5.065 -2.775 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.256 2.691 -2.424 1.00 0.00 H new ATOM 0 HD3 PRO A 13 9.364 3.375 -1.250 1.00 0.00 H new ATOM 172 N ASP A 14 5.403 4.596 -3.158 1.00 0.00 N ATOM 173 CA ASP A 14 4.125 4.405 -3.908 1.00 0.00 C ATOM 174 C ASP A 14 3.316 3.260 -3.276 1.00 0.00 C ATOM 175 O ASP A 14 3.374 2.124 -3.707 1.00 0.00 O ATOM 176 CB ASP A 14 4.474 4.097 -5.384 1.00 0.00 C ATOM 177 CG ASP A 14 3.177 3.915 -6.200 1.00 0.00 C ATOM 178 OD1 ASP A 14 2.605 4.936 -6.545 1.00 0.00 O ATOM 179 OD2 ASP A 14 2.830 2.768 -6.432 1.00 0.00 O ATOM 0 H ASP A 14 6.221 4.173 -3.597 1.00 0.00 H new ATOM 0 HA ASP A 14 3.513 5.306 -3.863 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.068 4.909 -5.804 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.082 3.194 -5.443 1.00 0.00 H new ATOM 184 N CYS A 15 2.583 3.618 -2.255 1.00 0.00 N ATOM 185 CA CYS A 15 1.728 2.659 -1.510 1.00 0.00 C ATOM 186 C CYS A 15 0.560 2.115 -2.355 1.00 0.00 C ATOM 187 O CYS A 15 -0.255 1.343 -1.892 1.00 0.00 O ATOM 188 CB CYS A 15 1.205 3.384 -0.281 1.00 0.00 C ATOM 189 SG CYS A 15 0.238 4.880 -0.611 1.00 0.00 S ATOM 0 H CYS A 15 2.544 4.573 -1.898 1.00 0.00 H new ATOM 0 HA CYS A 15 2.324 1.788 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.588 2.692 0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.053 3.652 0.350 1.00 0.00 H new