USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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= 0.0153 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.791 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 1.417 2.435 -4.985 1.00 0.00 N ATOM 11 CA PHE A 12 0.891 1.998 -6.270 1.00 0.00 C ATOM 12 C PHE A 12 1.865 1.056 -6.939 1.00 0.00 C ATOM 13 O PHE A 12 3.069 1.315 -6.968 1.00 0.00 O ATOM 14 CB PHE A 12 0.588 3.208 -7.167 1.00 0.00 C ATOM 15 CG PHE A 12 -0.676 3.929 -6.781 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.803 4.523 -5.536 1.00 0.00 C ATOM 17 CD2 PHE A 12 -1.747 3.990 -7.656 1.00 0.00 C ATOM 18 CE1 PHE A 12 -1.970 5.160 -5.171 1.00 0.00 C ATOM 19 CE2 PHE A 12 -2.916 4.629 -7.297 1.00 0.00 C ATOM 20 CZ PHE A 12 -3.026 5.212 -6.051 1.00 0.00 C ATOM 0 HA PHE A 12 -0.043 1.462 -6.104 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.425 3.905 -7.121 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.507 2.874 -8.202 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.023 4.487 -4.842 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.667 3.532 -8.631 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.055 5.617 -4.196 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.743 4.673 -7.990 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.942 5.709 -5.767 1.00 0.00 H new ATOM 30 N ARG A 13 1.345 -0.028 -7.492 1.00 0.00 N ATOM 31 CA ARG A 13 2.189 -1.073 -8.064 1.00 0.00 C ATOM 32 C ARG A 13 1.331 -2.093 -8.813 1.00 0.00 C ATOM 33 O ARG A 13 0.108 -2.019 -8.770 1.00 0.00 O ATOM 34 CB ARG A 13 3.078 -1.782 -6.995 1.00 0.00 C ATOM 35 CG ARG A 13 2.355 -2.770 -6.043 1.00 0.00 C ATOM 36 CD ARG A 13 1.983 -2.148 -4.675 1.00 0.00 C ATOM 37 NE ARG A 13 1.301 -3.113 -3.794 1.00 0.00 N ATOM 38 CZ ARG A 13 0.582 -2.774 -2.720 1.00 0.00 C ATOM 39 NH1 ARG A 13 0.410 -1.497 -2.404 1.00 0.00 N ATOM 40 NH2 ARG A 13 0.024 -3.717 -1.972 1.00 0.00 N ATOM 0 H ARG A 13 0.344 -0.210 -7.559 1.00 0.00 H new ATOM 0 HA ARG A 13 2.869 -0.589 -8.765 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.869 -2.324 -7.513 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.561 -1.015 -6.389 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.448 -3.131 -6.528 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.995 -3.637 -5.877 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.886 -1.786 -4.184 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.338 -1.284 -4.834 1.00 0.00 H new ATOM 0 HE ARG A 13 1.383 -4.104 -4.019 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.828 -0.768 -2.982 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.140 -1.244 -1.583 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.144 -4.700 -2.217 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.525 -3.459 -1.152 1.00 0.00 H new ATOM 54 N SER A 14 1.959 -3.042 -9.495 1.00 0.00 N ATOM 55 CA SER A 14 1.216 -4.024 -10.238 1.00 0.00 C ATOM 56 C SER A 14 1.086 -5.316 -9.426 1.00 0.00 C ATOM 57 O SER A 14 1.999 -5.690 -8.683 1.00 0.00 O ATOM 58 CB SER A 14 1.894 -4.281 -11.587 1.00 0.00 C ATOM 59 OG SER A 14 3.299 -4.434 -11.436 1.00 0.00 O ATOM 0 H SER A 14 2.973 -3.144 -9.543 1.00 0.00 H new ATOM 0 HA SER A 14 0.211 -3.646 -10.429 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.475 -5.178 -12.042 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.687 -3.453 -12.265 1.00 0.00 H new ATOM 0 HG SER A 14 3.706 -4.599 -12.312 1.00 0.00 H new ATOM 65 N PRO A 15 -0.061 -6.006 -9.537 1.00 0.00 N ATOM 66 CA PRO A 15 -1.166 -5.586 -10.399 1.00 0.00 C ATOM 67 C PRO A 15 -2.108 -4.582 -9.729 1.00 0.00 C ATOM 68 O PRO A 15 -2.899 -3.930 -10.398 1.00 0.00 O ATOM 69 CB PRO A 15 -1.905 -6.896 -10.655 1.00 0.00 C ATOM 70 CG PRO A 15 -1.686 -7.705 -9.418 1.00 0.00 C ATOM 71 CD PRO A 15 -0.359 -7.267 -8.835 1.00 0.00 C ATOM 0 HA PRO A 15 -0.808 -5.076 -11.293 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.967 -6.723 -10.832 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.514 -7.406 -11.536 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.493 -7.544 -8.704 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.673 -8.770 -9.650 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.426 -7.118 -7.757 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.418 -8.012 -9.006 1.00 0.00 H new ATOM 79 N CYS A 16 -2.002 -4.443 -8.417 1.00 0.00 N ATOM 80 CA CYS A 16 -2.916 -3.563 -7.674 1.00 0.00 C ATOM 81 C CYS A 16 -2.172 -2.847 -6.555 1.00 0.00 C ATOM 82 O CYS A 16 -1.248 -3.413 -5.958 1.00 0.00 O ATOM 83 CB CYS A 16 -4.097 -4.374 -7.067 1.00 0.00 C ATOM 84 SG CYS A 16 -4.572 -5.868 -8.016 1.00 0.00 S ATOM 0 H CYS A 16 -1.305 -4.917 -7.843 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.313 -2.829 -8.375 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.830 -4.674 -6.054 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.965 -3.720 -6.988 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.561 -6.465 -7.420 1.00 0.00 H new ATOM 89 N PRO A 17 -2.540 -1.586 -6.252 1.00 0.00 N ATOM 90 CA PRO A 17 -3.582 -0.832 -6.979 1.00 0.00 C ATOM 91 C PRO A 17 -2.988 -0.029 -8.160 1.00 0.00 C ATOM 92 O PRO A 17 -1.772 -0.024 -8.356 1.00 0.00 O ATOM 93 CB PRO A 17 -4.067 0.123 -5.889 1.00 0.00 C ATOM 94 CG PRO A 17 -2.823 0.469 -5.157 1.00 0.00 C ATOM 95 CD PRO A 17 -1.996 -0.794 -5.127 1.00 0.00 C ATOM 0 HA PRO A 17 -4.352 -1.465 -7.420 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.543 1.007 -6.312 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.799 -0.351 -5.236 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.287 1.275 -5.657 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.047 0.814 -4.147 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.935 -0.583 -5.260 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.100 -1.320 -4.178 1.00 0.00 H new ATOM 103 N PRO A 18 -3.831 0.680 -8.953 1.00 0.00 N ATOM 104 CA PRO A 18 -5.278 0.705 -8.793 1.00 0.00 C ATOM 105 C PRO A 18 -6.025 -0.178 -9.810 1.00 0.00 C ATOM 106 O PRO A 18 -7.204 -0.476 -9.629 1.00 0.00 O ATOM 107 CB PRO A 18 -5.581 2.176 -9.051 1.00 0.00 C ATOM 108 CG PRO A 18 -4.547 2.614 -10.062 1.00 0.00 C ATOM 109 CD PRO A 18 -3.415 1.597 -10.019 1.00 0.00 C ATOM 0 HA PRO A 18 -5.597 0.319 -7.825 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.592 2.310 -9.436 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.510 2.761 -8.134 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.982 2.663 -11.060 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.177 3.612 -9.826 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.300 1.081 -10.972 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.458 2.068 -9.795 1.00 0.00 H new ATOM 117 N PHE A 19 -5.337 -0.597 -10.868 1.00 0.00 N ATOM 118 CA PHE A 19 -5.962 -1.401 -11.910 1.00 0.00 C ATOM 119 C PHE A 19 -6.025 -2.856 -11.475 1.00 0.00 C ATOM 120 O PHE A 19 -5.170 -3.660 -11.836 1.00 0.00 O ATOM 121 CB PHE A 19 -5.184 -1.288 -13.229 1.00 0.00 C ATOM 122 CG PHE A 19 -4.814 0.117 -13.617 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.495 0.539 -13.546 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.776 1.014 -14.053 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.142 1.825 -13.901 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.428 2.304 -14.410 1.00 0.00 C ATOM 127 CZ PHE A 19 -4.109 2.709 -14.334 1.00 0.00 C ATOM 0 H PHE A 19 -4.350 -0.393 -11.025 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.973 -1.026 -12.071 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.273 -1.882 -13.151 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.782 -1.726 -14.028 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.733 -0.148 -13.208 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.808 0.702 -14.115 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.110 2.139 -13.840 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.187 2.994 -14.748 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.835 3.716 -14.613 1.00 0.00 H new