USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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 GLY N :NH3+ -116:sc= 0.0999 (180deg=0) USER MOD Single : A 4 SER OG : rot -43:sc= 0.278 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.596 6.840 -3.376 1.00 0.00 N ATOM 2 CA GLY A 1 -3.691 6.765 -2.195 1.00 0.00 C ATOM 3 C GLY A 1 -3.295 5.308 -1.946 1.00 0.00 C ATOM 4 O GLY A 1 -3.892 4.395 -2.478 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.134 7.383 -4.133 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.803 5.879 -3.716 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.483 7.310 -3.104 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.801 7.370 -2.367 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.189 7.173 -1.315 1.00 0.00 H new ATOM 8 N CYS A 2 -2.293 5.081 -1.142 1.00 0.00 N ATOM 9 CA CYS A 2 -1.866 3.679 -0.863 1.00 0.00 C ATOM 10 C CYS A 2 -2.416 3.196 0.483 1.00 0.00 C ATOM 11 O CYS A 2 -2.918 2.095 0.598 1.00 0.00 O ATOM 12 CB CYS A 2 -0.339 3.727 -0.820 1.00 0.00 C ATOM 13 SG CYS A 2 0.325 3.366 -2.462 1.00 0.00 S ATOM 0 H CYS A 2 -1.752 5.803 -0.667 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.238 2.989 -1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.005 4.711 -0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.038 3.003 -0.097 1.00 0.00 H new ATOM 18 N CYS A 3 -2.318 4.005 1.500 1.00 0.00 N ATOM 19 CA CYS A 3 -2.825 3.591 2.839 1.00 0.00 C ATOM 20 C CYS A 3 -4.275 3.108 2.732 1.00 0.00 C ATOM 21 O CYS A 3 -4.763 2.381 3.576 1.00 0.00 O ATOM 22 CB CYS A 3 -2.732 4.852 3.697 1.00 0.00 C ATOM 23 SG CYS A 3 -1.072 4.971 4.409 1.00 0.00 S ATOM 0 H CYS A 3 -1.908 4.938 1.462 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.254 2.766 3.265 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.945 5.734 3.092 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.479 4.822 4.490 1.00 0.00 H new ATOM 28 N SER A 4 -4.963 3.501 1.696 1.00 0.00 N ATOM 29 CA SER A 4 -6.377 3.061 1.525 1.00 0.00 C ATOM 30 C SER A 4 -6.472 2.068 0.365 1.00 0.00 C ATOM 31 O SER A 4 -7.546 1.659 -0.032 1.00 0.00 O ATOM 32 CB SER A 4 -7.153 4.336 1.203 1.00 0.00 C ATOM 33 OG SER A 4 -8.546 4.059 1.234 1.00 0.00 O ATOM 0 H SER A 4 -4.607 4.109 0.959 1.00 0.00 H new ATOM 0 HA SER A 4 -6.769 2.562 2.411 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.910 5.116 1.925 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.867 4.711 0.220 1.00 0.00 H new ATOM 0 HG SER A 4 -8.719 3.203 0.789 1.00 0.00 H new ATOM 39 N ASP A 5 -5.353 1.679 -0.183 1.00 0.00 N ATOM 40 CA ASP A 5 -5.370 0.713 -1.318 1.00 0.00 C ATOM 41 C ASP A 5 -4.912 -0.667 -0.838 1.00 0.00 C ATOM 42 O ASP A 5 -4.178 -0.777 0.125 1.00 0.00 O ATOM 43 CB ASP A 5 -4.379 1.286 -2.333 1.00 0.00 C ATOM 44 CG ASP A 5 -4.809 0.899 -3.750 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.879 1.319 -4.157 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.059 0.191 -4.403 1.00 0.00 O ATOM 0 H ASP A 5 -4.426 1.989 0.107 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.365 0.587 -1.745 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.335 2.371 -2.240 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.377 0.908 -2.131 1.00 0.00 H new ATOM 51 N PRO A 6 -5.364 -1.678 -1.525 1.00 0.00 N ATOM 52 CA PRO A 6 -5.000 -3.064 -1.171 1.00 0.00 C ATOM 53 C PRO A 6 -3.641 -3.405 -1.779 1.00 0.00 C ATOM 54 O PRO A 6 -2.896 -4.213 -1.261 1.00 0.00 O ATOM 55 CB PRO A 6 -6.112 -3.894 -1.802 1.00 0.00 C ATOM 56 CG PRO A 6 -6.644 -3.064 -2.933 1.00 0.00 C ATOM 57 CD PRO A 6 -6.244 -1.627 -2.692 1.00 0.00 C ATOM 0 HA PRO A 6 -4.912 -3.239 -0.099 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.731 -4.850 -2.163 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.895 -4.116 -1.077 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.244 -3.416 -3.884 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.729 -3.152 -2.992 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.730 -1.208 -3.557 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.115 -0.999 -2.504 1.00 0.00 H new ATOM 65 N ARG A 7 -3.311 -2.780 -2.874 1.00 0.00 N ATOM 66 CA ARG A 7 -1.996 -3.045 -3.521 1.00 0.00 C ATOM 67 C ARG A 7 -0.880 -2.455 -2.661 1.00 0.00 C ATOM 68 O ARG A 7 0.237 -2.935 -2.649 1.00 0.00 O ATOM 69 CB ARG A 7 -2.075 -2.331 -4.869 1.00 0.00 C ATOM 70 CG ARG A 7 -3.412 -2.657 -5.535 1.00 0.00 C ATOM 71 CD ARG A 7 -3.278 -2.528 -7.056 1.00 0.00 C ATOM 72 NE ARG A 7 -4.219 -1.436 -7.432 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.202 -0.939 -8.640 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.359 -1.395 -9.526 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.031 0.019 -8.962 1.00 0.00 N ATOM 0 H ARG A 7 -3.897 -2.095 -3.350 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.786 -4.108 -3.639 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.978 -1.254 -4.730 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.250 -2.645 -5.509 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.723 -3.668 -5.272 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.185 -1.981 -5.170 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.255 -2.285 -7.343 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.536 -3.462 -7.556 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.879 -1.075 -6.743 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.711 -2.142 -9.276 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.349 -1.005 -10.468 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.690 0.377 -8.271 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.019 0.408 -9.905 1.00 0.00 H new ATOM 89 N CYS A 8 -1.186 -1.421 -1.930 1.00 0.00 N ATOM 90 CA CYS A 8 -0.162 -0.786 -1.050 1.00 0.00 C ATOM 91 C CYS A 8 -0.404 -1.209 0.402 1.00 0.00 C ATOM 92 O CYS A 8 -0.233 -0.441 1.326 1.00 0.00 O ATOM 93 CB CYS A 8 -0.390 0.714 -1.205 1.00 0.00 C ATOM 94 SG CYS A 8 0.833 1.413 -2.344 1.00 0.00 S ATOM 0 H CYS A 8 -2.107 -0.984 -1.903 1.00 0.00 H new ATOM 0 HA CYS A 8 0.856 -1.075 -1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.396 0.900 -1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.316 1.204 -0.234 1.00 0.00 H new ATOM 99 N ARG A 9 -0.823 -2.425 0.587 1.00 0.00 N ATOM 100 CA ARG A 9 -1.117 -2.946 1.958 1.00 0.00 C ATOM 101 C ARG A 9 -0.170 -2.363 3.017 1.00 0.00 C ATOM 102 O ARG A 9 -0.607 -1.861 4.033 1.00 0.00 O ATOM 103 CB ARG A 9 -0.937 -4.463 1.845 1.00 0.00 C ATOM 104 CG ARG A 9 0.432 -4.778 1.238 1.00 0.00 C ATOM 105 CD ARG A 9 0.344 -6.066 0.414 1.00 0.00 C ATOM 106 NE ARG A 9 1.366 -6.976 1.011 1.00 0.00 N ATOM 107 CZ ARG A 9 1.035 -7.851 1.931 1.00 0.00 C ATOM 108 NH1 ARG A 9 -0.197 -7.941 2.364 1.00 0.00 N ATOM 109 NH2 ARG A 9 1.951 -8.636 2.430 1.00 0.00 N ATOM 0 H ARG A 9 -0.979 -3.097 -0.164 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.119 -2.664 2.282 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.023 -4.923 2.829 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.727 -4.887 1.225 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.760 -3.952 0.607 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.175 -4.890 2.028 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.653 -6.502 0.469 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.551 -5.876 -0.639 1.00 0.00 H new ATOM 0 HE ARG A 9 2.335 -6.917 0.699 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.917 -7.325 1.986 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.437 -8.627 3.080 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.915 -8.566 2.104 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.703 -9.319 3.146 1.00 0.00 H new ATOM 123 N TYR A 10 1.115 -2.428 2.806 1.00 0.00 N ATOM 124 CA TYR A 10 2.054 -1.882 3.830 1.00 0.00 C ATOM 125 C TYR A 10 2.990 -0.850 3.204 1.00 0.00 C ATOM 126 O TYR A 10 3.610 -0.063 3.890 1.00 0.00 O ATOM 127 CB TYR A 10 2.850 -3.090 4.318 1.00 0.00 C ATOM 128 CG TYR A 10 2.059 -3.817 5.374 1.00 0.00 C ATOM 129 CD1 TYR A 10 2.044 -3.335 6.687 1.00 0.00 C ATOM 130 CD2 TYR A 10 1.343 -4.971 5.043 1.00 0.00 C ATOM 131 CE1 TYR A 10 1.310 -4.008 7.671 1.00 0.00 C ATOM 132 CE2 TYR A 10 0.609 -5.645 6.027 1.00 0.00 C ATOM 133 CZ TYR A 10 0.594 -5.164 7.342 1.00 0.00 C ATOM 134 OH TYR A 10 -0.128 -5.827 8.312 1.00 0.00 O ATOM 0 H TYR A 10 1.554 -2.831 1.978 1.00 0.00 H new ATOM 0 HA TYR A 10 1.526 -1.379 4.641 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.065 -3.759 3.484 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.809 -2.768 4.724 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.599 -2.444 6.942 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.356 -5.343 4.029 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.296 -3.635 8.684 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.054 -6.536 5.772 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.567 -6.609 7.916 1.00 0.00 H new ATOM 144 N ARG A 11 3.103 -0.853 1.910 1.00 0.00 N ATOM 145 CA ARG A 11 4.008 0.127 1.248 1.00 0.00 C ATOM 146 C ARG A 11 3.253 1.428 0.955 1.00 0.00 C ATOM 147 O ARG A 11 3.033 1.787 -0.185 1.00 0.00 O ATOM 148 CB ARG A 11 4.449 -0.564 -0.042 1.00 0.00 C ATOM 149 CG ARG A 11 3.243 -0.764 -0.964 1.00 0.00 C ATOM 150 CD ARG A 11 3.031 -2.261 -1.224 1.00 0.00 C ATOM 151 NE ARG A 11 3.396 -2.469 -2.658 1.00 0.00 N ATOM 152 CZ ARG A 11 4.643 -2.677 -3.008 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.587 -2.715 -2.109 1.00 0.00 N ATOM 154 NH2 ARG A 11 4.942 -2.856 -4.266 1.00 0.00 N ATOM 0 H ARG A 11 2.611 -1.488 1.281 1.00 0.00 H new ATOM 0 HA ARG A 11 4.861 0.401 1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.207 0.036 -0.545 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.905 -1.527 0.188 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.350 -0.334 -0.509 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.403 -0.241 -1.907 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.656 -2.866 -0.567 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.997 -2.550 -1.036 1.00 0.00 H new ATOM 0 HE ARG A 11 2.668 -2.449 -3.372 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.359 -2.582 -1.124 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.554 -2.877 -2.391 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.207 -2.834 -4.973 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.911 -3.018 -4.542 1.00 0.00 H new ATOM 168 N CYS A 12 2.857 2.135 1.980 1.00 0.00 N ATOM 169 CA CYS A 12 2.117 3.414 1.768 1.00 0.00 C ATOM 170 C CYS A 12 3.096 4.585 1.678 1.00 0.00 C ATOM 171 O CYS A 12 2.705 5.726 1.545 1.00 0.00 O ATOM 172 CB CYS A 12 1.217 3.564 3.000 1.00 0.00 C ATOM 173 SG CYS A 12 0.157 5.021 2.804 1.00 0.00 S ATOM 0 H CYS A 12 3.014 1.882 2.956 1.00 0.00 H new ATOM 0 HA CYS A 12 1.543 3.407 0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.605 2.671 3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.826 3.663 3.898 1.00 0.00 H new ATOM 178 N ARG A 13 4.368 4.311 1.750 1.00 0.00 N ATOM 179 CA ARG A 13 5.371 5.411 1.668 1.00 0.00 C ATOM 180 C ARG A 13 6.624 4.931 0.932 1.00 0.00 C ATOM 181 O ARG A 13 6.591 3.966 0.195 1.00 0.00 O ATOM 182 CB ARG A 13 5.695 5.754 3.119 1.00 0.00 C ATOM 183 CG ARG A 13 4.500 6.461 3.760 1.00 0.00 C ATOM 184 CD ARG A 13 4.850 6.854 5.196 1.00 0.00 C ATOM 185 NE ARG A 13 3.860 6.136 6.046 1.00 0.00 N ATOM 186 CZ ARG A 13 2.593 6.447 5.987 1.00 0.00 C ATOM 187 NH1 ARG A 13 2.187 7.393 5.183 1.00 0.00 N ATOM 188 NH2 ARG A 13 1.729 5.811 6.730 1.00 0.00 N ATOM 0 H ARG A 13 4.757 3.375 1.862 1.00 0.00 H new ATOM 0 HA ARG A 13 4.996 6.275 1.119 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.933 4.846 3.673 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.576 6.395 3.164 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.236 7.347 3.183 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.629 5.805 3.753 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.870 6.563 5.447 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.782 7.933 5.337 1.00 0.00 H new ATOM 0 HE ARG A 13 4.173 5.398 6.677 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.860 7.890 4.600 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.197 7.634 5.138 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.043 5.071 7.357 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.740 6.054 6.683 1.00 0.00 H new TER 202 ARG A 13