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= 0.342 USER MOD Single : A 12 ASN : amide:sc= -2.29! K(o=-2.3!,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.860 4.207 0.848 1.00 0.00 N ATOM 11 CA CYS A 2 -3.513 3.584 0.718 1.00 0.00 C ATOM 12 C CYS A 2 -3.521 2.135 1.237 1.00 0.00 C ATOM 13 O CYS A 2 -3.593 1.205 0.458 1.00 0.00 O ATOM 14 CB CYS A 2 -2.501 4.425 1.516 1.00 0.00 C ATOM 15 SG CYS A 2 -0.778 3.870 1.493 1.00 0.00 S ATOM 0 HA CYS A 2 -3.232 3.558 -0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.534 5.446 1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.832 4.460 2.554 1.00 0.00 H new ATOM 20 N CYS A 3 -3.447 1.997 2.538 1.00 0.00 N ATOM 21 CA CYS A 3 -3.445 0.651 3.178 1.00 0.00 C ATOM 22 C CYS A 3 -4.869 0.224 3.569 1.00 0.00 C ATOM 23 O CYS A 3 -5.173 0.012 4.728 1.00 0.00 O ATOM 24 CB CYS A 3 -2.524 0.723 4.407 1.00 0.00 C ATOM 25 SG CYS A 3 -2.359 -0.811 5.354 1.00 0.00 S ATOM 0 H CYS A 3 -3.387 2.777 3.193 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.077 -0.101 2.480 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.532 1.034 4.078 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.897 1.501 5.073 1.00 0.00 H new ATOM 30 N SER A 4 -5.706 0.115 2.566 1.00 0.00 N ATOM 31 CA SER A 4 -7.119 -0.293 2.774 1.00 0.00 C ATOM 32 C SER A 4 -7.174 -1.655 3.482 1.00 0.00 C ATOM 33 O SER A 4 -7.946 -1.856 4.398 1.00 0.00 O ATOM 34 CB SER A 4 -7.800 -0.369 1.405 1.00 0.00 C ATOM 35 OG SER A 4 -7.698 0.949 0.880 1.00 0.00 O ATOM 0 H SER A 4 -5.458 0.297 1.594 1.00 0.00 H new ATOM 0 HA SER A 4 -7.635 0.433 3.403 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.307 -1.093 0.757 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.841 -0.680 1.497 1.00 0.00 H new ATOM 0 HG SER A 4 -8.115 0.981 -0.006 1.00 0.00 H new ATOM 41 N TYR A 5 -6.330 -2.539 3.014 1.00 0.00 N ATOM 42 CA TYR A 5 -6.228 -3.917 3.570 1.00 0.00 C ATOM 43 C TYR A 5 -5.179 -3.907 4.704 1.00 0.00 C ATOM 44 O TYR A 5 -4.327 -3.042 4.708 1.00 0.00 O ATOM 45 CB TYR A 5 -5.802 -4.839 2.432 1.00 0.00 C ATOM 46 CG TYR A 5 -6.847 -4.781 1.307 1.00 0.00 C ATOM 47 CD1 TYR A 5 -7.946 -5.616 1.331 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.703 -3.890 0.258 1.00 0.00 C ATOM 49 CE1 TYR A 5 -8.887 -5.564 0.325 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.645 -3.838 -0.747 1.00 0.00 C ATOM 51 CZ TYR A 5 -8.743 -4.675 -0.720 1.00 0.00 C ATOM 52 OH TYR A 5 -9.685 -4.623 -1.727 1.00 0.00 O ATOM 0 H TYR A 5 -5.688 -2.353 2.244 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.176 -4.265 3.980 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.826 -4.538 2.052 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.701 -5.861 2.796 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.070 -6.316 2.144 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.848 -3.232 0.227 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.742 -6.223 0.355 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.524 -3.138 -1.561 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.427 -3.940 -2.381 1.00 0.00 H new ATOM 62 N PRO A 6 -5.248 -4.841 5.630 1.00 0.00 N ATOM 63 CA PRO A 6 -4.230 -4.954 6.719 1.00 0.00 C ATOM 64 C PRO A 6 -2.765 -5.147 6.231 1.00 0.00 C ATOM 65 O PRO A 6 -1.925 -4.350 6.601 1.00 0.00 O ATOM 66 CB PRO A 6 -4.703 -6.122 7.604 1.00 0.00 C ATOM 67 CG PRO A 6 -6.044 -6.626 7.037 1.00 0.00 C ATOM 68 CD PRO A 6 -6.326 -5.873 5.726 1.00 0.00 C ATOM 0 HA PRO A 6 -4.175 -4.012 7.265 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.964 -6.923 7.607 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.823 -5.795 8.637 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.000 -7.700 6.856 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.848 -6.456 7.753 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.303 -6.548 4.871 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.313 -5.412 5.741 1.00 0.00 H new ATOM 76 N PRO A 7 -2.472 -6.158 5.434 1.00 0.00 N ATOM 77 CA PRO A 7 -1.068 -6.519 5.058 1.00 0.00 C ATOM 78 C PRO A 7 -0.530 -5.560 3.978 1.00 0.00 C ATOM 79 O PRO A 7 -0.643 -5.815 2.794 1.00 0.00 O ATOM 80 CB PRO A 7 -1.158 -7.960 4.588 1.00 0.00 C ATOM 81 CG PRO A 7 -2.579 -8.096 4.030 1.00 0.00 C ATOM 82 CD PRO A 7 -3.454 -7.083 4.790 1.00 0.00 C ATOM 0 HA PRO A 7 -0.363 -6.426 5.884 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.410 -8.176 3.825 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.986 -8.656 5.409 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.595 -7.894 2.959 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.953 -9.110 4.168 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.121 -6.548 4.114 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.081 -7.577 5.532 1.00 0.00 H new ATOM 90 N CYS A 8 0.040 -4.478 4.440 1.00 0.00 N ATOM 91 CA CYS A 8 0.616 -3.438 3.547 1.00 0.00 C ATOM 92 C CYS A 8 2.139 -3.368 3.572 1.00 0.00 C ATOM 93 O CYS A 8 2.795 -4.005 4.374 1.00 0.00 O ATOM 94 CB CYS A 8 0.007 -2.157 3.974 1.00 0.00 C ATOM 95 SG CYS A 8 -1.798 -2.109 3.914 1.00 0.00 S ATOM 0 H CYS A 8 0.131 -4.269 5.434 1.00 0.00 H new ATOM 0 HA CYS A 8 0.386 -3.680 2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.327 -1.943 4.994 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.397 -1.359 3.343 1.00 0.00 H new ATOM 100 N PHE A 9 2.631 -2.572 2.660 1.00 0.00 N ATOM 101 CA PHE A 9 4.089 -2.341 2.493 1.00 0.00 C ATOM 102 C PHE A 9 4.666 -1.549 3.682 1.00 0.00 C ATOM 103 O PHE A 9 4.535 -1.950 4.823 1.00 0.00 O ATOM 104 CB PHE A 9 4.261 -1.595 1.131 1.00 0.00 C ATOM 105 CG PHE A 9 3.540 -0.217 1.028 1.00 0.00 C ATOM 106 CD1 PHE A 9 2.773 0.341 2.047 1.00 0.00 C ATOM 107 CD2 PHE A 9 3.674 0.494 -0.153 1.00 0.00 C ATOM 108 CE1 PHE A 9 2.165 1.569 1.881 1.00 0.00 C ATOM 109 CE2 PHE A 9 3.065 1.722 -0.317 1.00 0.00 C ATOM 110 CZ PHE A 9 2.310 2.259 0.700 1.00 0.00 C ATOM 0 H PHE A 9 2.053 -2.053 1.999 1.00 0.00 H new ATOM 0 HA PHE A 9 4.646 -3.278 2.479 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.325 -1.443 0.951 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.891 -2.240 0.334 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.652 -0.193 2.978 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.264 0.081 -0.958 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.574 1.989 2.681 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.181 2.262 -1.245 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.833 3.219 0.571 1.00 0.00 H new ATOM 120 N ALA A 10 5.290 -0.445 3.369 1.00 0.00 N ATOM 121 CA ALA A 10 5.899 0.432 4.385 1.00 0.00 C ATOM 122 C ALA A 10 4.805 1.290 5.039 1.00 0.00 C ATOM 123 O ALA A 10 4.229 0.873 6.024 1.00 0.00 O ATOM 124 CB ALA A 10 6.970 1.293 3.678 1.00 0.00 C ATOM 0 H ALA A 10 5.401 -0.112 2.411 1.00 0.00 H new ATOM 0 HA ALA A 10 6.375 -0.142 5.180 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.442 1.955 4.404 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.725 0.643 3.235 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.500 1.888 2.895 1.00 0.00 H new ATOM 130 N THR A 11 4.562 2.443 4.460 1.00 0.00 N ATOM 131 CA THR A 11 3.539 3.433 4.936 1.00 0.00 C ATOM 132 C THR A 11 3.823 4.772 4.224 1.00 0.00 C ATOM 133 O THR A 11 4.119 5.784 4.832 1.00 0.00 O ATOM 134 CB THR A 11 3.632 3.587 6.514 1.00 0.00 C ATOM 135 OG1 THR A 11 2.723 4.627 6.849 1.00 0.00 O ATOM 136 CG2 THR A 11 5.018 4.033 7.038 1.00 0.00 C ATOM 0 H THR A 11 5.062 2.754 3.627 1.00 0.00 H new ATOM 0 HA THR A 11 2.528 3.099 4.701 1.00 0.00 H new ATOM 0 HB THR A 11 3.423 2.613 6.956 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.884 5.401 6.270 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.988 4.112 8.125 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.770 3.299 6.748 1.00 0.00 H new ATOM 0 HG23 THR A 11 5.274 5.003 6.611 1.00 0.00 H new ATOM 144 N ASN A 12 3.718 4.734 2.920 1.00 0.00 N ATOM 145 CA ASN A 12 3.967 5.947 2.091 1.00 0.00 C ATOM 146 C ASN A 12 2.914 7.041 2.378 1.00 0.00 C ATOM 147 O ASN A 12 1.795 6.717 2.725 1.00 0.00 O ATOM 148 CB ASN A 12 3.911 5.538 0.618 1.00 0.00 C ATOM 149 CG ASN A 12 4.971 4.480 0.252 1.00 0.00 C ATOM 150 OD1 ASN A 12 5.169 4.181 -0.909 1.00 0.00 O ATOM 151 ND2 ASN A 12 5.672 3.883 1.180 1.00 0.00 N ATOM 0 H ASN A 12 3.466 3.900 2.389 1.00 0.00 H new ATOM 0 HA ASN A 12 4.946 6.360 2.335 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.919 5.146 0.392 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.055 6.421 -0.005 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.368 3.183 0.923 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.523 4.117 2.162 1.00 0.00 H new ATOM 158 N PRO A 13 3.283 8.296 2.233 1.00 0.00 N ATOM 159 CA PRO A 13 2.301 9.417 2.154 1.00 0.00 C ATOM 160 C PRO A 13 1.621 9.361 0.779 1.00 0.00 C ATOM 161 O PRO A 13 0.428 9.147 0.680 1.00 0.00 O ATOM 162 CB PRO A 13 3.116 10.691 2.370 1.00 0.00 C ATOM 163 CG PRO A 13 4.593 10.313 2.146 1.00 0.00 C ATOM 164 CD PRO A 13 4.697 8.775 2.138 1.00 0.00 C ATOM 0 HA PRO A 13 1.506 9.368 2.899 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.806 11.471 1.675 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.965 11.082 3.376 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.952 10.724 1.202 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.217 10.733 2.935 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.176 8.416 1.227 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.294 8.414 2.976 1.00 0.00 H new ATOM 172 N ASP A 14 2.426 9.556 -0.236 1.00 0.00 N ATOM 173 CA ASP A 14 1.932 9.532 -1.646 1.00 0.00 C ATOM 174 C ASP A 14 2.125 8.093 -2.153 1.00 0.00 C ATOM 175 O ASP A 14 2.953 7.805 -2.997 1.00 0.00 O ATOM 176 CB ASP A 14 2.760 10.555 -2.463 1.00 0.00 C ATOM 177 CG ASP A 14 2.261 10.591 -3.922 1.00 0.00 C ATOM 178 OD1 ASP A 14 1.183 11.130 -4.114 1.00 0.00 O ATOM 179 OD2 ASP A 14 2.985 10.079 -4.762 1.00 0.00 O ATOM 0 H ASP A 14 3.426 9.735 -0.143 1.00 0.00 H new ATOM 0 HA ASP A 14 0.881 9.807 -1.738 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.674 11.545 -2.016 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.816 10.284 -2.437 1.00 0.00 H new ATOM 184 N CYS A 15 1.320 7.233 -1.584 1.00 0.00 N ATOM 185 CA CYS A 15 1.320 5.780 -1.907 1.00 0.00 C ATOM 186 C CYS A 15 1.173 5.513 -3.413 1.00 0.00 C ATOM 187 O CYS A 15 0.329 6.074 -4.083 1.00 0.00 O ATOM 188 CB CYS A 15 0.169 5.157 -1.119 1.00 0.00 C ATOM 189 SG CYS A 15 0.200 5.431 0.669 1.00 0.00 S ATOM 0 H CYS A 15 0.633 7.495 -0.877 1.00 0.00 H new ATOM 0 HA CYS A 15 2.276 5.336 -1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.769 5.549 -1.511 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.167 4.083 -1.303 1.00 0.00 H new