USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 2.490 0.635 -3.593 1.00 0.00 N ATOM 11 CA PHE A 12 3.730 0.086 -3.035 1.00 0.00 C ATOM 12 C PHE A 12 4.750 1.193 -2.808 1.00 0.00 C ATOM 13 O PHE A 12 4.475 2.364 -3.078 1.00 0.00 O ATOM 14 CB PHE A 12 4.330 -0.997 -3.954 1.00 0.00 C ATOM 15 CG PHE A 12 3.469 -2.228 -4.103 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.401 -2.253 -4.986 1.00 0.00 C ATOM 17 CD2 PHE A 12 3.741 -3.365 -3.361 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.623 -3.385 -5.124 1.00 0.00 C ATOM 19 CE2 PHE A 12 2.965 -4.498 -3.494 1.00 0.00 C ATOM 20 CZ PHE A 12 1.905 -4.507 -4.377 1.00 0.00 C ATOM 0 HA PHE A 12 3.483 -0.375 -2.079 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.502 -0.566 -4.940 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.303 -1.293 -3.561 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.175 -1.376 -5.574 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.571 -3.365 -2.670 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.794 -3.391 -5.817 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.187 -5.377 -2.907 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.297 -5.393 -4.482 1.00 0.00 H new ATOM 30 N ARG A 13 5.911 0.827 -2.297 1.00 0.00 N ATOM 31 CA ARG A 13 6.978 1.788 -2.064 1.00 0.00 C ATOM 32 C ARG A 13 7.684 2.128 -3.377 1.00 0.00 C ATOM 33 O ARG A 13 7.814 1.275 -4.264 1.00 0.00 O ATOM 34 CB ARG A 13 7.982 1.249 -1.031 1.00 0.00 C ATOM 35 CG ARG A 13 8.715 -0.017 -1.476 1.00 0.00 C ATOM 36 CD ARG A 13 9.589 -0.602 -0.365 1.00 0.00 C ATOM 37 NE ARG A 13 10.807 0.186 -0.112 1.00 0.00 N ATOM 38 CZ ARG A 13 11.762 -0.162 0.758 1.00 0.00 C ATOM 39 NH1 ARG A 13 11.646 -1.278 1.466 1.00 0.00 N ATOM 40 NH2 ARG A 13 12.829 0.611 0.918 1.00 0.00 N ATOM 0 H ARG A 13 6.141 -0.131 -2.034 1.00 0.00 H new ATOM 0 HA ARG A 13 6.537 2.700 -1.662 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.717 2.025 -0.815 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.454 1.042 -0.100 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.987 -0.763 -1.793 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.336 0.211 -2.342 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.006 -0.663 0.554 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.871 -1.621 -0.631 1.00 0.00 H new ATOM 0 HE ARG A 13 10.931 1.054 -0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.827 -1.874 1.348 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.376 -1.540 2.128 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.921 1.471 0.378 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.557 0.345 1.581 1.00 0.00 H new ATOM 54 N SER A 14 8.126 3.367 -3.497 1.00 0.00 N ATOM 55 CA SER A 14 8.798 3.834 -4.698 1.00 0.00 C ATOM 56 C SER A 14 10.252 3.347 -4.735 1.00 0.00 C ATOM 57 O SER A 14 10.927 3.316 -3.703 1.00 0.00 O ATOM 58 CB SER A 14 8.764 5.359 -4.748 1.00 0.00 C ATOM 59 OG SER A 14 7.441 5.846 -4.594 1.00 0.00 O ATOM 0 H SER A 14 8.030 4.075 -2.769 1.00 0.00 H new ATOM 0 HA SER A 14 8.276 3.428 -5.565 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.398 5.766 -3.961 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.173 5.704 -5.697 1.00 0.00 H new ATOM 0 HG SER A 14 7.447 6.825 -4.628 1.00 0.00 H new ATOM 65 N PRO A 15 10.755 2.965 -5.920 1.00 0.00 N ATOM 66 CA PRO A 15 9.993 2.978 -7.163 1.00 0.00 C ATOM 67 C PRO A 15 9.207 1.681 -7.356 1.00 0.00 C ATOM 68 O PRO A 15 9.674 0.598 -6.986 1.00 0.00 O ATOM 69 CB PRO A 15 11.081 3.101 -8.249 1.00 0.00 C ATOM 70 CG PRO A 15 12.402 3.015 -7.528 1.00 0.00 C ATOM 71 CD PRO A 15 12.112 2.500 -6.147 1.00 0.00 C ATOM 0 HA PRO A 15 9.256 3.781 -7.186 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.987 2.304 -8.987 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.991 4.045 -8.786 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.086 2.348 -8.053 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.882 3.993 -7.483 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.183 1.414 -6.095 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.808 2.901 -5.410 1.00 0.00 H new ATOM 79 N CYS A 16 8.024 1.787 -7.926 1.00 0.00 N ATOM 80 CA CYS A 16 7.198 0.625 -8.159 1.00 0.00 C ATOM 81 C CYS A 16 6.693 0.598 -9.623 1.00 0.00 C ATOM 82 O CYS A 16 5.964 1.499 -10.042 1.00 0.00 O ATOM 83 CB CYS A 16 6.013 0.656 -7.187 1.00 0.00 C ATOM 84 SG CYS A 16 5.423 2.344 -6.795 1.00 0.00 S ATOM 0 H CYS A 16 7.615 2.668 -8.236 1.00 0.00 H new ATOM 0 HA CYS A 16 7.787 -0.277 -7.992 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.190 0.083 -7.614 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.301 0.158 -6.261 1.00 0.00 H new ATOM 89 N ALA A 17 7.095 -0.419 -10.409 1.00 0.00 N ATOM 90 CA ALA A 17 6.657 -0.528 -11.787 1.00 0.00 C ATOM 91 C ALA A 17 6.221 -1.957 -12.112 1.00 0.00 C ATOM 92 O ALA A 17 6.831 -2.914 -11.633 1.00 0.00 O ATOM 93 CB ALA A 17 7.764 -0.081 -12.729 1.00 0.00 C ATOM 0 H ALA A 17 7.719 -1.166 -10.103 1.00 0.00 H new ATOM 0 HA ALA A 17 5.796 0.126 -11.924 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.422 -0.168 -13.760 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.023 0.957 -12.519 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.642 -0.711 -12.584 1.00 0.00 H new ATOM 99 N PRO A 18 5.160 -2.127 -12.921 1.00 0.00 N ATOM 100 CA PRO A 18 4.371 -1.027 -13.437 1.00 0.00 C ATOM 101 C PRO A 18 3.175 -0.699 -12.529 1.00 0.00 C ATOM 102 O PRO A 18 2.751 0.453 -12.436 1.00 0.00 O ATOM 103 CB PRO A 18 3.895 -1.548 -14.794 1.00 0.00 C ATOM 104 CG PRO A 18 3.910 -3.047 -14.685 1.00 0.00 C ATOM 105 CD PRO A 18 4.696 -3.417 -13.440 1.00 0.00 C ATOM 0 HA PRO A 18 4.941 -0.100 -13.499 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.894 -1.183 -15.024 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.551 -1.208 -15.595 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.893 -3.435 -14.624 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.367 -3.489 -15.570 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.073 -3.939 -12.714 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.531 -4.077 -13.676 1.00 0.00 H new ATOM 113 N PHE A 19 2.646 -1.713 -11.853 1.00 0.00 N ATOM 114 CA PHE A 19 1.523 -1.518 -10.951 1.00 0.00 C ATOM 115 C PHE A 19 2.032 -1.151 -9.575 1.00 0.00 C ATOM 116 O PHE A 19 2.945 -1.790 -9.052 1.00 0.00 O ATOM 117 CB PHE A 19 0.644 -2.776 -10.853 1.00 0.00 C ATOM 118 CG PHE A 19 0.383 -3.472 -12.161 1.00 0.00 C ATOM 119 CD1 PHE A 19 0.747 -4.799 -12.337 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.226 -2.802 -13.212 1.00 0.00 C ATOM 121 CE1 PHE A 19 0.508 -5.445 -13.534 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.466 -3.442 -14.414 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.097 -4.765 -14.575 1.00 0.00 C ATOM 0 H PHE A 19 2.978 -2.676 -11.914 1.00 0.00 H new ATOM 0 HA PHE A 19 0.911 -0.710 -11.353 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.120 -3.481 -10.172 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.312 -2.499 -10.409 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.223 -5.333 -11.528 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.516 -1.769 -13.090 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.793 -6.479 -13.657 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.941 -2.910 -15.225 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.281 -5.267 -15.513 1.00 0.00 H new ATOM 133 N CYS A 20 1.466 -0.126 -8.999 1.00 0.00 N ATOM 134 CA CYS A 20 1.863 0.309 -7.699 1.00 0.00 C ATOM 135 C CYS A 20 0.635 0.510 -6.822 1.00 0.00 C ATOM 136 O CYS A 20 0.228 1.636 -6.554 1.00 0.00 O ATOM 137 CB CYS A 20 2.673 1.597 -7.800 1.00 0.00 C ATOM 138 SG CYS A 20 3.490 2.080 -6.251 1.00 0.00 S ATOM 0 H CYS A 20 0.719 0.426 -9.421 1.00 0.00 H new ATOM 0 HA CYS A 20 2.493 -0.455 -7.243 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.429 1.478 -8.576 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.014 2.405 -8.118 1.00 0.00 H new