USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 125 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 1 CYS N :NH3+ -171:sc= 0 (180deg=-0.0853) USER MOD Single : A 5 GLN : amide:sc= -4.36! C(o=-4.4!,f=-10!) USER MOD Single : A 8 MET CE :methyl -168:sc= -1.51 (180deg=-1.69) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 168:sc= -0.0157 (180deg=-0.168) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.685 4.753 2.813 1.00 0.00 N ATOM 2 CA CYS A 1 1.396 3.820 3.726 1.00 0.00 C ATOM 3 C CYS A 1 2.863 3.685 3.329 1.00 0.00 C ATOM 4 O CYS A 1 3.743 3.622 4.188 1.00 0.00 O ATOM 5 CB CYS A 1 0.696 2.462 3.670 1.00 0.00 C ATOM 6 SG CYS A 1 1.232 1.277 4.948 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.265 4.949 3.188 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.219 5.643 2.741 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.603 4.321 1.870 1.00 0.00 H new ATOM 0 HA CYS A 1 1.368 4.210 4.743 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.379 2.618 3.766 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.868 2.020 2.689 1.00 0.00 H new ATOM 13 N ARG A 2 3.124 3.648 2.022 1.00 0.00 N ATOM 14 CA ARG A 2 4.492 3.530 1.524 1.00 0.00 C ATOM 15 C ARG A 2 4.589 3.917 0.051 1.00 0.00 C ATOM 16 O ARG A 2 5.281 4.874 -0.298 1.00 0.00 O ATOM 17 CB ARG A 2 5.008 2.103 1.717 1.00 0.00 C ATOM 18 CG ARG A 2 6.440 1.901 1.244 1.00 0.00 C ATOM 19 CD ARG A 2 6.877 0.452 1.392 1.00 0.00 C ATOM 20 NE ARG A 2 8.252 0.241 0.941 1.00 0.00 N ATOM 21 CZ ARG A 2 9.314 0.798 1.519 1.00 0.00 C ATOM 22 NH1 ARG A 2 9.165 1.587 2.574 1.00 0.00 N ATOM 23 NH2 ARG A 2 10.530 0.560 1.042 1.00 0.00 N ATOM 0 H ARG A 2 2.411 3.698 1.295 1.00 0.00 H new ATOM 0 HA ARG A 2 5.110 4.220 2.098 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.944 1.843 2.773 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.356 1.415 1.179 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.525 2.203 0.200 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.108 2.544 1.818 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.789 0.153 2.436 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.206 -0.188 0.819 1.00 0.00 H new ATOM 0 HE ARG A 2 8.406 -0.368 0.137 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.233 1.770 2.947 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.982 2.011 3.013 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.650 -0.049 0.233 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.344 0.987 1.485 1.00 0.00 H new ATOM 37 N ARG A 3 3.904 3.167 -0.812 1.00 0.00 N ATOM 38 CA ARG A 3 3.937 3.443 -2.248 1.00 0.00 C ATOM 39 C ARG A 3 2.995 2.521 -3.017 1.00 0.00 C ATOM 40 O ARG A 3 3.255 2.179 -4.172 1.00 0.00 O ATOM 41 CB ARG A 3 5.364 3.264 -2.769 1.00 0.00 C ATOM 42 CG ARG A 3 5.943 1.900 -2.441 1.00 0.00 C ATOM 43 CD ARG A 3 7.402 1.792 -2.850 1.00 0.00 C ATOM 44 NE ARG A 3 7.976 0.502 -2.474 1.00 0.00 N ATOM 45 CZ ARG A 3 9.242 0.163 -2.699 1.00 0.00 C ATOM 46 NH1 ARG A 3 10.062 1.013 -3.301 1.00 0.00 N ATOM 47 NH2 ARG A 3 9.686 -1.028 -2.321 1.00 0.00 N ATOM 0 H ARG A 3 3.325 2.371 -0.545 1.00 0.00 H new ATOM 0 HA ARG A 3 3.606 4.470 -2.403 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.372 3.407 -3.850 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.002 4.037 -2.341 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.851 1.714 -1.371 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.365 1.128 -2.949 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.488 1.928 -3.928 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.972 2.594 -2.381 1.00 0.00 H new ATOM 0 HE ARG A 3 7.371 -0.177 -2.013 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.722 1.929 -3.593 1.00 0.00 H new ATOM 0 HH12 ARG A 3 11.033 0.751 -3.472 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.057 -1.684 -1.858 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.657 -1.289 -2.493 1.00 0.00 H new ATOM 61 N TRP A 4 1.904 2.120 -2.373 1.00 0.00 N ATOM 62 CA TRP A 4 0.925 1.234 -2.996 1.00 0.00 C ATOM 63 C TRP A 4 -0.287 1.015 -2.099 1.00 0.00 C ATOM 64 O TRP A 4 -1.421 1.267 -2.505 1.00 0.00 O ATOM 65 CB TRP A 4 1.545 -0.121 -3.375 1.00 0.00 C ATOM 66 CG TRP A 4 2.539 -0.676 -2.388 1.00 0.00 C ATOM 67 CD1 TRP A 4 2.984 -0.100 -1.232 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.204 -1.938 -2.482 1.00 0.00 C ATOM 69 NE1 TRP A 4 3.899 -0.913 -0.620 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.048 -2.053 -1.363 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.167 -2.981 -3.408 1.00 0.00 C ATOM 72 CZ2 TRP A 4 4.851 -3.168 -1.147 1.00 0.00 C ATOM 73 CZ3 TRP A 4 3.963 -4.090 -3.194 1.00 0.00 C ATOM 74 CH2 TRP A 4 4.797 -4.175 -2.071 1.00 0.00 C ATOM 0 H TRP A 4 1.674 2.395 -1.418 1.00 0.00 H new ATOM 0 HA TRP A 4 0.595 1.730 -3.909 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.741 -0.846 -3.502 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.037 -0.018 -4.342 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.660 0.859 -0.855 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.390 -0.703 0.249 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.528 -2.923 -4.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.493 -3.236 -0.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 3.942 -4.904 -3.903 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.410 -5.054 -1.932 1.00 0.00 H new ATOM 85 N GLN A 5 -0.051 0.549 -0.882 1.00 0.00 N ATOM 86 CA GLN A 5 -1.134 0.307 0.052 1.00 0.00 C ATOM 87 C GLN A 5 -1.494 1.571 0.821 1.00 0.00 C ATOM 88 O GLN A 5 -1.519 1.575 2.048 1.00 0.00 O ATOM 89 CB GLN A 5 -0.779 -0.820 1.020 1.00 0.00 C ATOM 90 CG GLN A 5 -0.917 -2.212 0.418 1.00 0.00 C ATOM 91 CD GLN A 5 0.167 -2.552 -0.577 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.349 -2.574 -0.245 1.00 0.00 O ATOM 93 NE2 GLN A 5 -0.239 -2.834 -1.808 1.00 0.00 N ATOM 0 H GLN A 5 0.878 0.332 -0.521 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.005 0.003 -0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.246 -0.682 1.363 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.421 -0.748 1.898 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.905 -2.949 1.221 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.887 -2.292 -0.073 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.232 -2.803 -2.037 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.442 -3.082 -2.525 1.00 0.00 H new ATOM 102 N TRP A 6 -1.791 2.639 0.091 1.00 0.00 N ATOM 103 CA TRP A 6 -2.176 3.898 0.717 1.00 0.00 C ATOM 104 C TRP A 6 -3.680 3.911 0.936 1.00 0.00 C ATOM 105 O TRP A 6 -4.174 4.391 1.957 1.00 0.00 O ATOM 106 CB TRP A 6 -1.732 5.101 -0.124 1.00 0.00 C ATOM 107 CG TRP A 6 -1.168 4.743 -1.470 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.134 4.865 -1.867 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.884 4.226 -2.603 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.272 4.454 -3.170 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.950 4.058 -3.644 1.00 0.00 C ATOM 112 CE3 TRP A 6 -3.220 3.885 -2.838 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -1.311 3.568 -4.897 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.575 3.399 -4.083 1.00 0.00 C ATOM 115 CH2 TRP A 6 -2.625 3.245 -5.098 1.00 0.00 C ATOM 0 H TRP A 6 -1.773 2.659 -0.929 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.672 3.980 1.680 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.585 5.764 -0.266 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.982 5.662 0.433 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.938 5.232 -1.246 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.144 4.445 -3.699 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.961 3.999 -2.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.579 3.447 -5.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.604 3.134 -4.275 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.935 2.863 -6.060 1.00 0.00 H new ATOM 126 N ARG A 7 -4.391 3.340 -0.024 1.00 0.00 N ATOM 127 CA ARG A 7 -5.836 3.227 0.041 1.00 0.00 C ATOM 128 C ARG A 7 -6.205 1.754 -0.059 1.00 0.00 C ATOM 129 O ARG A 7 -7.061 1.256 0.673 1.00 0.00 O ATOM 130 CB ARG A 7 -6.492 4.025 -1.087 1.00 0.00 C ATOM 131 CG ARG A 7 -6.059 5.485 -1.140 1.00 0.00 C ATOM 132 CD ARG A 7 -6.212 6.169 0.211 1.00 0.00 C ATOM 133 NE ARG A 7 -7.524 5.931 0.806 1.00 0.00 N ATOM 134 CZ ARG A 7 -8.669 6.354 0.278 1.00 0.00 C ATOM 135 NH1 ARG A 7 -8.668 7.056 -0.848 1.00 0.00 N ATOM 136 NH2 ARG A 7 -9.817 6.079 0.881 1.00 0.00 N ATOM 0 H ARG A 7 -3.981 2.943 -0.869 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.197 3.637 0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.256 3.551 -2.040 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.575 3.981 -0.969 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.019 5.544 -1.462 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.654 6.014 -1.885 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.437 5.809 0.888 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.058 7.242 0.092 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.565 5.408 1.681 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.786 7.273 -1.313 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.549 7.378 -1.249 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.822 5.543 1.749 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.696 6.403 0.477 1.00 0.00 H new ATOM 150 N MET A 8 -5.510 1.062 -0.956 1.00 0.00 N ATOM 151 CA MET A 8 -5.702 -0.366 -1.158 1.00 0.00 C ATOM 152 C MET A 8 -4.767 -1.145 -0.234 1.00 0.00 C ATOM 153 O MET A 8 -3.966 -1.961 -0.686 1.00 0.00 O ATOM 154 CB MET A 8 -5.440 -0.737 -2.621 1.00 0.00 C ATOM 155 CG MET A 8 -4.069 -0.318 -3.128 1.00 0.00 C ATOM 156 SD MET A 8 -3.782 -0.824 -4.836 1.00 0.00 S ATOM 157 CE MET A 8 -2.096 -0.270 -5.080 1.00 0.00 C ATOM 0 H MET A 8 -4.800 1.476 -1.561 1.00 0.00 H new ATOM 0 HA MET A 8 -6.734 -0.625 -0.920 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.545 -1.816 -2.736 1.00 0.00 H new ATOM 0 HB3 MET A 8 -6.204 -0.274 -3.245 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.972 0.765 -3.052 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.300 -0.753 -2.489 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.848 -0.316 -6.140 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.996 0.757 -4.728 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.417 -0.913 -4.520 1.00 0.00 H new ATOM 167 N LYS A 9 -4.862 -0.848 1.061 1.00 0.00 N ATOM 168 CA LYS A 9 -4.023 -1.472 2.087 1.00 0.00 C ATOM 169 C LYS A 9 -4.306 -2.964 2.254 1.00 0.00 C ATOM 170 O LYS A 9 -4.726 -3.408 3.322 1.00 0.00 O ATOM 171 CB LYS A 9 -4.228 -0.757 3.423 1.00 0.00 C ATOM 172 CG LYS A 9 -3.860 0.716 3.387 1.00 0.00 C ATOM 173 CD LYS A 9 -4.393 1.461 4.600 1.00 0.00 C ATOM 174 CE LYS A 9 -3.765 0.957 5.891 1.00 0.00 C ATOM 175 NZ LYS A 9 -4.303 1.666 7.084 1.00 0.00 N ATOM 0 H LYS A 9 -5.524 -0.166 1.431 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.988 -1.376 1.759 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.272 -0.855 3.722 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.630 -1.254 4.187 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.776 0.819 3.345 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.259 1.168 2.479 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.192 2.527 4.490 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.475 1.344 4.652 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.949 -0.113 5.991 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.684 1.091 5.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.850 1.294 7.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.105 2.684 7.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.331 1.517 7.142 1.00 0.00 H new ATOM 189 N LYS A 10 -4.049 -3.738 1.206 1.00 0.00 N ATOM 190 CA LYS A 10 -4.251 -5.178 1.258 1.00 0.00 C ATOM 191 C LYS A 10 -2.998 -5.860 1.800 1.00 0.00 C ATOM 192 O LYS A 10 -3.074 -6.745 2.652 1.00 0.00 O ATOM 193 CB LYS A 10 -4.595 -5.722 -0.129 1.00 0.00 C ATOM 194 CG LYS A 10 -3.538 -5.428 -1.177 1.00 0.00 C ATOM 195 CD LYS A 10 -3.926 -5.981 -2.535 1.00 0.00 C ATOM 196 CE LYS A 10 -2.889 -5.632 -3.585 1.00 0.00 C ATOM 197 NZ LYS A 10 -1.563 -6.233 -3.278 1.00 0.00 N ATOM 0 H LYS A 10 -3.701 -3.392 0.312 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.086 -5.390 1.926 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.738 -6.801 -0.062 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.544 -5.294 -0.453 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.389 -4.351 -1.252 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.587 -5.860 -0.866 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.034 -7.064 -2.472 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.896 -5.580 -2.830 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.228 -5.981 -4.560 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.790 -4.549 -3.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.942 -6.146 -4.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.135 -5.736 -2.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.684 -7.238 -3.040 1.00 0.00 H new ATOM 211 N LEU A 11 -1.845 -5.426 1.298 1.00 0.00 N ATOM 212 CA LEU A 11 -0.561 -5.968 1.721 1.00 0.00 C ATOM 213 C LEU A 11 -0.018 -5.199 2.919 1.00 0.00 C ATOM 214 O LEU A 11 0.895 -5.655 3.608 1.00 0.00 O ATOM 215 CB LEU A 11 0.445 -5.920 0.568 1.00 0.00 C ATOM 216 CG LEU A 11 1.824 -6.501 0.883 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.718 -7.983 1.212 1.00 0.00 C ATOM 218 CD2 LEU A 11 2.775 -6.279 -0.282 1.00 0.00 C ATOM 0 H LEU A 11 -1.776 -4.694 0.591 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.712 -7.007 2.015 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.026 -6.460 -0.281 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.568 -4.883 0.257 1.00 0.00 H new ATOM 0 HG LEU A 11 2.223 -5.984 1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.709 -8.378 1.433 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.072 -8.118 2.079 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.297 -8.516 0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.751 -6.699 -0.040 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.380 -6.768 -1.172 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.876 -5.210 -0.470 1.00 0.00 H new ATOM 230 N GLY A 12 -0.581 -4.020 3.147 1.00 0.00 N ATOM 231 CA GLY A 12 -0.141 -3.181 4.248 1.00 0.00 C ATOM 232 C GLY A 12 1.166 -2.482 3.933 1.00 0.00 C ATOM 233 O GLY A 12 1.996 -2.265 4.817 1.00 0.00 O ATOM 0 H GLY A 12 -1.338 -3.627 2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.907 -2.438 4.468 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.021 -3.790 5.144 1.00 0.00 H new ATOM 237 N CYS A 13 1.335 -2.137 2.659 1.00 0.00 N ATOM 238 CA CYS A 13 2.529 -1.459 2.169 1.00 0.00 C ATOM 239 C CYS A 13 3.794 -2.081 2.745 1.00 0.00 C ATOM 240 O CYS A 13 4.892 -1.730 2.267 1.00 0.00 O ATOM 241 CB CYS A 13 2.474 0.037 2.482 1.00 0.00 C ATOM 242 SG CYS A 13 2.932 0.477 4.189 1.00 0.00 S ATOM 0 H CYS A 13 0.642 -2.322 1.934 1.00 0.00 H new ATOM 0 HA CYS A 13 2.558 -1.582 1.086 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.138 0.562 1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.464 0.398 2.287 1.00 0.00 H new