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 -26:sc= 0.325 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 2.366 -0.908 -3.764 1.00 0.00 N ATOM 11 CA PHE A 12 3.803 -1.149 -3.749 1.00 0.00 C ATOM 12 C PHE A 12 4.574 0.087 -3.296 1.00 0.00 C ATOM 13 O PHE A 12 4.017 1.186 -3.205 1.00 0.00 O ATOM 14 CB PHE A 12 4.305 -1.612 -5.124 1.00 0.00 C ATOM 15 CG PHE A 12 3.816 -2.980 -5.530 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.520 -3.169 -5.991 1.00 0.00 C ATOM 17 CD2 PHE A 12 4.660 -4.074 -5.455 1.00 0.00 C ATOM 18 CE1 PHE A 12 2.082 -4.422 -6.368 1.00 0.00 C ATOM 19 CE2 PHE A 12 4.225 -5.329 -5.828 1.00 0.00 C ATOM 20 CZ PHE A 12 2.935 -5.502 -6.285 1.00 0.00 C ATOM 0 HA PHE A 12 3.985 -1.946 -3.029 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.991 -0.888 -5.876 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.395 -1.614 -5.119 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.848 -2.326 -6.055 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.672 -3.944 -5.100 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.073 -4.557 -6.728 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.893 -6.175 -5.762 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.593 -6.484 -6.578 1.00 0.00 H new ATOM 30 N ARG A 13 5.851 -0.101 -3.011 1.00 0.00 N ATOM 31 CA ARG A 13 6.716 0.987 -2.573 1.00 0.00 C ATOM 32 C ARG A 13 7.513 1.528 -3.751 1.00 0.00 C ATOM 33 O ARG A 13 8.037 0.759 -4.559 1.00 0.00 O ATOM 34 CB ARG A 13 7.672 0.507 -1.462 1.00 0.00 C ATOM 35 CG ARG A 13 8.726 1.525 -1.064 1.00 0.00 C ATOM 36 CD ARG A 13 9.683 0.941 -0.045 1.00 0.00 C ATOM 37 NE ARG A 13 10.843 1.808 0.187 1.00 0.00 N ATOM 38 CZ ARG A 13 11.533 1.865 1.332 1.00 0.00 C ATOM 39 NH1 ARG A 13 11.149 1.148 2.387 1.00 0.00 N ATOM 40 NH2 ARG A 13 12.600 2.652 1.420 1.00 0.00 N ATOM 0 H ARG A 13 6.318 -1.006 -3.075 1.00 0.00 H new ATOM 0 HA ARG A 13 6.091 1.785 -2.171 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.085 0.245 -0.582 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.170 -0.403 -1.795 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.279 1.846 -1.947 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.244 2.411 -0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.156 0.782 0.896 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.024 -0.036 -0.388 1.00 0.00 H new ATOM 0 HE ARG A 13 11.145 2.410 -0.579 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.324 0.551 2.325 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.680 1.196 3.257 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.890 3.210 0.617 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.129 2.699 2.291 1.00 0.00 H new ATOM 54 N SER A 14 7.599 2.842 -3.848 1.00 0.00 N ATOM 55 CA SER A 14 8.346 3.476 -4.914 1.00 0.00 C ATOM 56 C SER A 14 9.852 3.283 -4.707 1.00 0.00 C ATOM 57 O SER A 14 10.339 3.328 -3.575 1.00 0.00 O ATOM 58 CB SER A 14 8.002 4.962 -4.987 1.00 0.00 C ATOM 59 OG SER A 14 6.613 5.148 -5.220 1.00 0.00 O ATOM 0 H SER A 14 7.158 3.492 -3.197 1.00 0.00 H new ATOM 0 HA SER A 14 8.069 3.007 -5.858 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.288 5.452 -4.056 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.575 5.434 -5.785 1.00 0.00 H new ATOM 0 HG SER A 14 6.250 4.362 -5.679 1.00 0.00 H new ATOM 65 N PRO A 15 10.604 3.045 -5.793 1.00 0.00 N ATOM 66 CA PRO A 15 10.048 2.955 -7.149 1.00 0.00 C ATOM 67 C PRO A 15 9.284 1.644 -7.376 1.00 0.00 C ATOM 68 O PRO A 15 9.772 0.561 -7.043 1.00 0.00 O ATOM 69 CB PRO A 15 11.286 3.011 -8.038 1.00 0.00 C ATOM 70 CG PRO A 15 12.376 2.450 -7.197 1.00 0.00 C ATOM 71 CD PRO A 15 12.064 2.849 -5.781 1.00 0.00 C ATOM 0 HA PRO A 15 9.325 3.745 -7.350 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.147 2.428 -8.948 1.00 0.00 H new ATOM 0 HB3 PRO A 15 11.508 4.033 -8.345 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.423 1.365 -7.294 1.00 0.00 H new ATOM 0 HG3 PRO A 15 13.346 2.840 -7.506 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.359 2.076 -5.072 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.589 3.761 -5.496 1.00 0.00 H new ATOM 79 N CYS A 16 8.091 1.746 -7.929 1.00 0.00 N ATOM 80 CA CYS A 16 7.269 0.582 -8.169 1.00 0.00 C ATOM 81 C CYS A 16 6.747 0.581 -9.623 1.00 0.00 C ATOM 82 O CYS A 16 6.004 1.487 -10.011 1.00 0.00 O ATOM 83 CB CYS A 16 6.092 0.607 -7.191 1.00 0.00 C ATOM 84 SG CYS A 16 5.461 2.290 -6.842 1.00 0.00 S ATOM 0 H CYS A 16 7.670 2.628 -8.221 1.00 0.00 H new ATOM 0 HA CYS A 16 7.861 -0.321 -8.019 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.281 0.001 -7.596 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.399 0.142 -6.254 1.00 0.00 H new ATOM 89 N ALA A 17 7.141 -0.415 -10.433 1.00 0.00 N ATOM 90 CA ALA A 17 6.688 -0.487 -11.805 1.00 0.00 C ATOM 91 C ALA A 17 6.239 -1.906 -12.164 1.00 0.00 C ATOM 92 O ALA A 17 6.855 -2.880 -11.731 1.00 0.00 O ATOM 93 CB ALA A 17 7.789 -0.020 -12.745 1.00 0.00 C ATOM 0 H ALA A 17 7.767 -1.169 -10.152 1.00 0.00 H new ATOM 0 HA ALA A 17 5.827 0.173 -11.916 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.437 -0.078 -13.775 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.055 1.011 -12.510 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.665 -0.657 -12.624 1.00 0.00 H new ATOM 99 N PRO A 18 5.151 -2.048 -12.945 1.00 0.00 N ATOM 100 CA PRO A 18 4.338 -0.935 -13.394 1.00 0.00 C ATOM 101 C PRO A 18 3.109 -0.709 -12.493 1.00 0.00 C ATOM 102 O PRO A 18 2.563 0.393 -12.439 1.00 0.00 O ATOM 103 CB PRO A 18 3.906 -1.377 -14.796 1.00 0.00 C ATOM 104 CG PRO A 18 4.004 -2.882 -14.805 1.00 0.00 C ATOM 105 CD PRO A 18 4.683 -3.312 -13.516 1.00 0.00 C ATOM 0 HA PRO A 18 4.878 0.012 -13.373 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.889 -1.051 -15.012 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.550 -0.939 -15.559 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.013 -3.329 -14.882 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.575 -3.222 -15.669 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.990 -3.824 -12.848 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.509 -3.998 -13.705 1.00 0.00 H new ATOM 113 N PHE A 19 2.693 -1.755 -11.777 1.00 0.00 N ATOM 114 CA PHE A 19 1.538 -1.667 -10.893 1.00 0.00 C ATOM 115 C PHE A 19 1.980 -1.255 -9.502 1.00 0.00 C ATOM 116 O PHE A 19 2.811 -1.919 -8.887 1.00 0.00 O ATOM 117 CB PHE A 19 0.794 -3.011 -10.811 1.00 0.00 C ATOM 118 CG PHE A 19 0.647 -3.736 -12.120 1.00 0.00 C ATOM 119 CD1 PHE A 19 1.269 -4.960 -12.318 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.114 -3.201 -13.148 1.00 0.00 C ATOM 121 CE1 PHE A 19 1.137 -5.636 -13.514 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.248 -3.872 -14.349 1.00 0.00 C ATOM 123 CZ PHE A 19 0.379 -5.091 -14.532 1.00 0.00 C ATOM 0 H PHE A 19 3.141 -2.671 -11.795 1.00 0.00 H new ATOM 0 HA PHE A 19 0.860 -0.919 -11.304 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.321 -3.659 -10.111 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.199 -2.835 -10.397 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.864 -5.390 -11.526 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.607 -2.250 -13.009 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.625 -6.589 -13.654 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.842 -3.445 -15.144 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.276 -5.616 -15.470 1.00 0.00 H new ATOM 133 N CYS A 20 1.452 -0.160 -9.020 1.00 0.00 N ATOM 134 CA CYS A 20 1.794 0.322 -7.716 1.00 0.00 C ATOM 135 C CYS A 20 0.530 0.669 -6.941 1.00 0.00 C ATOM 136 O CYS A 20 0.150 1.835 -6.843 1.00 0.00 O ATOM 137 CB CYS A 20 2.708 1.536 -7.831 1.00 0.00 C ATOM 138 SG CYS A 20 3.535 1.998 -6.281 1.00 0.00 S ATOM 0 H CYS A 20 0.776 0.417 -9.521 1.00 0.00 H new ATOM 0 HA CYS A 20 2.327 -0.459 -7.174 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.466 1.335 -8.588 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.122 2.385 -8.184 1.00 0.00 H new