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= 0.0179 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.0167 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 2.066 2.689 -5.323 1.00 0.00 N ATOM 11 CA PHE A 12 1.329 2.123 -6.431 1.00 0.00 C ATOM 12 C PHE A 12 2.187 1.125 -7.162 1.00 0.00 C ATOM 13 O PHE A 12 3.415 1.246 -7.168 1.00 0.00 O ATOM 14 CB PHE A 12 0.832 3.222 -7.373 1.00 0.00 C ATOM 15 CG PHE A 12 -0.397 3.920 -6.868 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.393 4.568 -5.642 1.00 0.00 C ATOM 17 CD2 PHE A 12 -1.566 3.908 -7.608 1.00 0.00 C ATOM 18 CE1 PHE A 12 -1.528 5.187 -5.167 1.00 0.00 C ATOM 19 CE2 PHE A 12 -2.704 4.527 -7.140 1.00 0.00 C ATOM 20 CZ PHE A 12 -2.684 5.165 -5.915 1.00 0.00 C ATOM 0 HA PHE A 12 0.453 1.604 -6.042 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.626 3.955 -7.517 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.620 2.787 -8.349 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.512 4.588 -5.052 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.586 3.407 -8.565 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.511 5.688 -4.211 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.609 4.514 -7.729 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.576 5.647 -5.543 1.00 0.00 H new ATOM 30 N ARG A 13 1.555 0.152 -7.782 1.00 0.00 N ATOM 31 CA ARG A 13 2.278 -0.915 -8.449 1.00 0.00 C ATOM 32 C ARG A 13 1.312 -1.782 -9.254 1.00 0.00 C ATOM 33 O ARG A 13 0.107 -1.632 -9.130 1.00 0.00 O ATOM 34 CB ARG A 13 3.136 -1.781 -7.461 1.00 0.00 C ATOM 35 CG ARG A 13 2.367 -2.619 -6.401 1.00 0.00 C ATOM 36 CD ARG A 13 2.188 -1.893 -5.033 1.00 0.00 C ATOM 37 NE ARG A 13 1.510 -2.752 -4.038 1.00 0.00 N ATOM 38 CZ ARG A 13 0.755 -2.305 -3.023 1.00 0.00 C ATOM 39 NH1 ARG A 13 0.587 -1.007 -2.825 1.00 0.00 N ATOM 40 NH2 ARG A 13 0.164 -3.169 -2.203 1.00 0.00 N ATOM 0 H ARG A 13 0.539 0.076 -7.839 1.00 0.00 H new ATOM 0 HA ARG A 13 2.987 -0.448 -9.132 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.747 -2.463 -8.052 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.820 -1.115 -6.934 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.384 -2.875 -6.797 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.899 -3.556 -6.237 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.164 -1.594 -4.650 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.610 -0.981 -5.179 1.00 0.00 H new ATOM 0 HE ARG A 13 1.625 -3.761 -4.131 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.034 -0.334 -3.448 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.011 -0.680 -2.050 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.285 -4.172 -2.346 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.410 -2.829 -1.431 1.00 0.00 H new ATOM 54 N SER A 14 1.828 -2.690 -10.064 1.00 0.00 N ATOM 55 CA SER A 14 0.976 -3.499 -10.891 1.00 0.00 C ATOM 56 C SER A 14 0.753 -4.877 -10.274 1.00 0.00 C ATOM 57 O SER A 14 1.670 -5.465 -9.700 1.00 0.00 O ATOM 58 CB SER A 14 1.578 -3.617 -12.292 1.00 0.00 C ATOM 59 OG SER A 14 2.983 -3.851 -12.226 1.00 0.00 O ATOM 0 H SER A 14 2.826 -2.878 -10.160 1.00 0.00 H new ATOM 0 HA SER A 14 0.002 -3.016 -10.965 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.095 -4.431 -12.832 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.384 -2.703 -12.853 1.00 0.00 H new ATOM 0 HG SER A 14 3.345 -3.925 -13.134 1.00 0.00 H new ATOM 65 N PRO A 15 -0.480 -5.404 -10.365 1.00 0.00 N ATOM 66 CA PRO A 15 -1.604 -4.718 -10.983 1.00 0.00 C ATOM 67 C PRO A 15 -2.461 -3.950 -9.966 1.00 0.00 C ATOM 68 O PRO A 15 -3.308 -3.145 -10.343 1.00 0.00 O ATOM 69 CB PRO A 15 -2.423 -5.879 -11.584 1.00 0.00 C ATOM 70 CG PRO A 15 -1.860 -7.147 -10.978 1.00 0.00 C ATOM 71 CD PRO A 15 -0.864 -6.733 -9.925 1.00 0.00 C ATOM 0 HA PRO A 15 -1.277 -3.969 -11.704 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.482 -5.772 -11.349 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.337 -5.895 -12.671 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.655 -7.750 -10.540 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.380 -7.759 -11.742 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.307 -6.719 -8.929 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.011 -7.410 -9.884 1.00 0.00 H new ATOM 79 N CYS A 16 -2.221 -4.179 -8.686 1.00 0.00 N ATOM 80 CA CYS A 16 -3.061 -3.562 -7.649 1.00 0.00 C ATOM 81 C CYS A 16 -2.214 -2.875 -6.576 1.00 0.00 C ATOM 82 O CYS A 16 -1.294 -3.484 -6.022 1.00 0.00 O ATOM 83 CB CYS A 16 -3.985 -4.615 -6.982 1.00 0.00 C ATOM 84 SG CYS A 16 -4.459 -6.012 -8.069 1.00 0.00 S ATOM 0 H CYS A 16 -1.470 -4.773 -8.335 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.675 -2.809 -8.143 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.483 -5.012 -6.100 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.891 -4.117 -6.636 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.227 -6.831 -7.413 1.00 0.00 H new ATOM 89 N PRO A 17 -2.506 -1.589 -6.264 1.00 0.00 N ATOM 90 CA PRO A 17 -3.551 -0.797 -6.929 1.00 0.00 C ATOM 91 C PRO A 17 -2.987 0.010 -8.117 1.00 0.00 C ATOM 92 O PRO A 17 -1.776 0.085 -8.299 1.00 0.00 O ATOM 93 CB PRO A 17 -3.962 0.153 -5.808 1.00 0.00 C ATOM 94 CG PRO A 17 -2.677 0.461 -5.121 1.00 0.00 C ATOM 95 CD PRO A 17 -1.853 -0.810 -5.186 1.00 0.00 C ATOM 0 HA PRO A 17 -4.356 -1.403 -7.345 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.434 1.054 -6.199 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.677 -0.313 -5.130 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.161 1.286 -5.611 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.849 0.762 -4.088 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.809 -0.600 -5.418 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.867 -1.347 -4.237 1.00 0.00 H new ATOM 103 N PRO A 18 -3.856 0.657 -8.920 1.00 0.00 N ATOM 104 CA PRO A 18 -5.300 0.615 -8.762 1.00 0.00 C ATOM 105 C PRO A 18 -6.015 -0.238 -9.834 1.00 0.00 C ATOM 106 O PRO A 18 -7.222 -0.464 -9.747 1.00 0.00 O ATOM 107 CB PRO A 18 -5.644 2.081 -8.968 1.00 0.00 C ATOM 108 CG PRO A 18 -4.661 2.554 -10.017 1.00 0.00 C ATOM 109 CD PRO A 18 -3.487 1.583 -9.993 1.00 0.00 C ATOM 0 HA PRO A 18 -5.607 0.170 -7.816 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.674 2.204 -9.304 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.541 2.647 -8.042 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.127 2.572 -11.002 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.327 3.569 -9.803 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.367 1.070 -10.947 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.546 2.091 -9.783 1.00 0.00 H new ATOM 117 N PHE A 19 -5.270 -0.719 -10.824 1.00 0.00 N ATOM 118 CA PHE A 19 -5.863 -1.465 -11.938 1.00 0.00 C ATOM 119 C PHE A 19 -6.045 -2.936 -11.582 1.00 0.00 C ATOM 120 O PHE A 19 -5.468 -3.822 -12.217 1.00 0.00 O ATOM 121 CB PHE A 19 -5.000 -1.327 -13.200 1.00 0.00 C ATOM 122 CG PHE A 19 -4.737 0.100 -13.601 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.466 0.640 -13.488 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.760 0.900 -14.083 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.220 1.951 -13.849 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.520 2.211 -14.446 1.00 0.00 C ATOM 127 CZ PHE A 19 -4.249 2.738 -14.328 1.00 0.00 C ATOM 0 H PHE A 19 -4.258 -0.608 -10.881 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.847 -1.040 -12.137 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.047 -1.830 -13.035 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.493 -1.842 -14.025 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.658 0.029 -13.113 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.757 0.494 -14.176 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.225 2.360 -13.757 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.326 2.824 -14.822 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.060 3.763 -14.610 1.00 0.00 H new