USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 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 14 SER OG : rot -27:sc= 0.179 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 0.012 2.211 -2.296 1.00 0.00 N ATOM 2 CA GLY A 11 0.803 1.479 -3.301 1.00 0.00 C ATOM 3 C GLY A 11 2.064 0.901 -2.709 1.00 0.00 C ATOM 4 O GLY A 11 2.323 1.062 -1.512 1.00 0.00 O ATOM 0 HA2 GLY A 11 0.199 0.676 -3.724 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.061 2.150 -4.120 1.00 0.00 H new ATOM 10 N PHE A 12 2.854 0.229 -3.536 1.00 0.00 N ATOM 11 CA PHE A 12 4.107 -0.374 -3.070 1.00 0.00 C ATOM 12 C PHE A 12 5.197 0.684 -2.941 1.00 0.00 C ATOM 13 O PHE A 12 4.967 1.856 -3.228 1.00 0.00 O ATOM 14 CB PHE A 12 4.567 -1.496 -4.013 1.00 0.00 C ATOM 15 CG PHE A 12 3.593 -2.644 -4.116 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.528 -2.605 -5.009 1.00 0.00 C ATOM 17 CD2 PHE A 12 3.747 -3.765 -3.319 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.644 -3.662 -5.097 1.00 0.00 C ATOM 19 CE2 PHE A 12 2.863 -4.822 -3.408 1.00 0.00 C ATOM 20 CZ PHE A 12 1.812 -4.770 -4.298 1.00 0.00 C ATOM 0 H PHE A 12 2.656 0.085 -4.526 1.00 0.00 H new ATOM 0 HA PHE A 12 3.921 -0.809 -2.088 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.729 -1.079 -5.007 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.528 -1.877 -3.667 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.391 -1.739 -5.640 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.568 -3.814 -2.619 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.820 -3.619 -5.794 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.995 -5.690 -2.780 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.121 -5.597 -4.368 1.00 0.00 H new ATOM 30 N ARG A 13 6.376 0.273 -2.506 1.00 0.00 N ATOM 31 CA ARG A 13 7.490 1.199 -2.342 1.00 0.00 C ATOM 32 C ARG A 13 7.976 1.722 -3.694 1.00 0.00 C ATOM 33 O ARG A 13 8.225 0.947 -4.624 1.00 0.00 O ATOM 34 CB ARG A 13 8.655 0.534 -1.586 1.00 0.00 C ATOM 35 CG ARG A 13 9.206 -0.712 -2.270 1.00 0.00 C ATOM 36 CD ARG A 13 10.515 -1.184 -1.647 1.00 0.00 C ATOM 37 NE ARG A 13 10.371 -1.576 -0.240 1.00 0.00 N ATOM 38 CZ ARG A 13 10.117 -2.822 0.175 1.00 0.00 C ATOM 39 NH1 ARG A 13 9.917 -3.798 -0.711 1.00 0.00 N ATOM 40 NH2 ARG A 13 10.063 -3.088 1.473 1.00 0.00 N ATOM 0 H ARG A 13 6.589 -0.694 -2.260 1.00 0.00 H new ATOM 0 HA ARG A 13 7.129 2.042 -1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.461 1.259 -1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.319 0.268 -0.584 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.469 -1.512 -2.210 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.365 -0.503 -3.328 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.898 -2.030 -2.217 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.255 -0.388 -1.723 1.00 0.00 H new ATOM 0 HE ARG A 13 10.471 -0.850 0.469 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.957 -3.596 -1.710 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.724 -4.747 -0.390 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.215 -2.343 2.153 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.869 -4.038 1.791 1.00 0.00 H new ATOM 54 N SER A 14 8.097 3.031 -3.802 1.00 0.00 N ATOM 55 CA SER A 14 8.589 3.646 -5.016 1.00 0.00 C ATOM 56 C SER A 14 10.111 3.521 -5.090 1.00 0.00 C ATOM 57 O SER A 14 10.801 3.608 -4.067 1.00 0.00 O ATOM 58 CB SER A 14 8.162 5.115 -5.080 1.00 0.00 C ATOM 59 OG SER A 14 6.746 5.228 -5.158 1.00 0.00 O ATOM 0 H SER A 14 7.860 3.690 -3.060 1.00 0.00 H new ATOM 0 HA SER A 14 8.158 3.128 -5.873 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.525 5.642 -4.198 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.618 5.593 -5.947 1.00 0.00 H new ATOM 0 HG SER A 14 6.376 4.423 -5.577 1.00 0.00 H new ATOM 65 N PRO A 15 10.664 3.301 -6.292 1.00 0.00 N ATOM 66 CA PRO A 15 9.882 3.188 -7.525 1.00 0.00 C ATOM 67 C PRO A 15 9.196 1.826 -7.664 1.00 0.00 C ATOM 68 O PRO A 15 9.823 0.774 -7.481 1.00 0.00 O ATOM 69 CB PRO A 15 10.935 3.357 -8.615 1.00 0.00 C ATOM 70 CG PRO A 15 12.190 2.838 -8.009 1.00 0.00 C ATOM 71 CD PRO A 15 12.105 3.143 -6.538 1.00 0.00 C ATOM 0 HA PRO A 15 9.074 3.918 -7.563 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.669 2.800 -9.513 1.00 0.00 H new ATOM 0 HB3 PRO A 15 11.039 4.402 -8.907 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.290 1.766 -8.179 1.00 0.00 H new ATOM 0 HG3 PRO A 15 13.063 3.314 -8.455 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.527 2.337 -5.938 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.655 4.049 -6.286 1.00 0.00 H new ATOM 79 N CYS A 16 7.919 1.846 -7.981 1.00 0.00 N ATOM 80 CA CYS A 16 7.167 0.629 -8.161 1.00 0.00 C ATOM 81 C CYS A 16 6.619 0.559 -9.608 1.00 0.00 C ATOM 82 O CYS A 16 5.803 1.400 -10.001 1.00 0.00 O ATOM 83 CB CYS A 16 6.020 0.612 -7.143 1.00 0.00 C ATOM 84 SG CYS A 16 5.428 2.286 -6.682 1.00 0.00 S ATOM 0 H CYS A 16 7.379 2.700 -8.120 1.00 0.00 H new ATOM 0 HA CYS A 16 7.806 -0.239 -8.001 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.188 0.041 -7.555 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.350 0.091 -6.244 1.00 0.00 H new ATOM 89 N ALA A 17 7.067 -0.430 -10.404 1.00 0.00 N ATOM 90 CA ALA A 17 6.618 -0.556 -11.774 1.00 0.00 C ATOM 91 C ALA A 17 6.226 -1.998 -12.091 1.00 0.00 C ATOM 92 O ALA A 17 6.845 -2.935 -11.594 1.00 0.00 O ATOM 93 CB ALA A 17 7.703 -0.074 -12.730 1.00 0.00 C ATOM 0 H ALA A 17 7.735 -1.142 -10.110 1.00 0.00 H new ATOM 0 HA ALA A 17 5.734 0.068 -11.903 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.353 -0.174 -13.757 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.931 0.972 -12.524 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.602 -0.675 -12.593 1.00 0.00 H new ATOM 99 N PRO A 18 5.191 -2.194 -12.921 1.00 0.00 N ATOM 100 CA PRO A 18 4.413 -1.105 -13.476 1.00 0.00 C ATOM 101 C PRO A 18 3.259 -0.683 -12.558 1.00 0.00 C ATOM 102 O PRO A 18 2.956 0.505 -12.438 1.00 0.00 O ATOM 103 CB PRO A 18 3.889 -1.676 -14.792 1.00 0.00 C ATOM 104 CG PRO A 18 3.888 -3.168 -14.621 1.00 0.00 C ATOM 105 CD PRO A 18 4.743 -3.502 -13.413 1.00 0.00 C ATOM 0 HA PRO A 18 5.007 -0.200 -13.604 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.886 -1.307 -15.006 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.523 -1.379 -15.627 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.871 -3.535 -14.481 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.283 -3.654 -15.513 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.171 -4.039 -12.656 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.587 -4.136 -13.685 1.00 0.00 H new ATOM 113 N PHE A 19 2.634 -1.657 -11.898 1.00 0.00 N ATOM 114 CA PHE A 19 1.527 -1.369 -10.995 1.00 0.00 C ATOM 115 C PHE A 19 2.056 -1.078 -9.602 1.00 0.00 C ATOM 116 O PHE A 19 2.980 -1.746 -9.122 1.00 0.00 O ATOM 117 CB PHE A 19 0.529 -2.539 -10.931 1.00 0.00 C ATOM 118 CG PHE A 19 0.221 -3.182 -12.256 1.00 0.00 C ATOM 119 CD1 PHE A 19 0.383 -4.547 -12.426 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.229 -2.425 -13.326 1.00 0.00 C ATOM 121 CE1 PHE A 19 0.105 -5.146 -13.638 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.509 -3.018 -14.541 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.340 -4.381 -14.697 1.00 0.00 C ATOM 0 H PHE A 19 2.875 -2.645 -11.972 1.00 0.00 H new ATOM 0 HA PHE A 19 1.003 -0.495 -11.382 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.926 -3.299 -10.258 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.402 -2.180 -10.493 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.731 -5.150 -11.600 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.362 -1.360 -13.208 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.235 -6.211 -13.757 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.859 -2.418 -15.368 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.556 -4.847 -15.647 1.00 0.00 H new ATOM 133 N CYS A 20 1.485 -0.088 -8.959 1.00 0.00 N ATOM 134 CA CYS A 20 1.896 0.282 -7.641 1.00 0.00 C ATOM 135 C CYS A 20 0.683 0.403 -6.733 1.00 0.00 C ATOM 136 O CYS A 20 0.227 1.505 -6.426 1.00 0.00 O ATOM 137 CB CYS A 20 2.669 1.595 -7.684 1.00 0.00 C ATOM 138 SG CYS A 20 3.499 2.014 -6.127 1.00 0.00 S ATOM 0 H CYS A 20 0.726 0.477 -9.339 1.00 0.00 H new ATOM 0 HA CYS A 20 2.552 -0.491 -7.241 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.414 1.540 -8.478 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.983 2.400 -7.946 1.00 0.00 H new HETATM 143 N NH2 A 21 0.154 -0.726 -6.309 1.00 0.00 N TER 146 NH2 A 21