USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.463 6.888 -3.209 1.00 0.00 N ATOM 2 CA GLY A 1 -3.558 6.602 -1.749 1.00 0.00 C ATOM 3 C GLY A 1 -3.161 5.149 -1.484 1.00 0.00 C ATOM 4 O GLY A 1 -3.948 4.241 -1.660 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.733 7.876 -3.387 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.486 6.733 -3.530 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.103 6.255 -3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.905 7.275 -1.193 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.574 6.782 -1.398 1.00 0.00 H new ATOM 8 N CYS A 2 -1.945 4.922 -1.068 1.00 0.00 N ATOM 9 CA CYS A 2 -1.494 3.527 -0.793 1.00 0.00 C ATOM 10 C CYS A 2 -1.895 3.090 0.617 1.00 0.00 C ATOM 11 O CYS A 2 -2.022 1.915 0.901 1.00 0.00 O ATOM 12 CB CYS A 2 0.028 3.572 -0.917 1.00 0.00 C ATOM 13 SG CYS A 2 0.514 3.162 -2.610 1.00 0.00 S ATOM 0 H CYS A 2 -1.243 5.644 -0.906 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.947 2.814 -1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.395 4.564 -0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.480 2.869 -0.218 1.00 0.00 H new ATOM 18 N CYS A 3 -2.088 4.022 1.507 1.00 0.00 N ATOM 19 CA CYS A 3 -2.470 3.653 2.898 1.00 0.00 C ATOM 20 C CYS A 3 -3.916 3.152 2.937 1.00 0.00 C ATOM 21 O CYS A 3 -4.411 2.733 3.965 1.00 0.00 O ATOM 22 CB CYS A 3 -2.311 4.947 3.693 1.00 0.00 C ATOM 23 SG CYS A 3 -0.686 5.666 3.339 1.00 0.00 S ATOM 0 H CYS A 3 -1.998 5.023 1.332 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.858 2.848 3.305 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.099 5.651 3.427 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.409 4.747 4.760 1.00 0.00 H new ATOM 28 N SER A 4 -4.592 3.180 1.822 1.00 0.00 N ATOM 29 CA SER A 4 -6.002 2.692 1.785 1.00 0.00 C ATOM 30 C SER A 4 -6.208 1.792 0.561 1.00 0.00 C ATOM 31 O SER A 4 -7.301 1.340 0.285 1.00 0.00 O ATOM 32 CB SER A 4 -6.860 3.951 1.679 1.00 0.00 C ATOM 33 OG SER A 4 -7.891 3.900 2.657 1.00 0.00 O ATOM 0 H SER A 4 -4.229 3.520 0.932 1.00 0.00 H new ATOM 0 HA SER A 4 -6.261 2.103 2.665 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.245 4.838 1.828 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.293 4.027 0.681 1.00 0.00 H new ATOM 0 HG SER A 4 -8.443 4.707 2.593 1.00 0.00 H new ATOM 39 N ASP A 5 -5.159 1.532 -0.173 1.00 0.00 N ATOM 40 CA ASP A 5 -5.279 0.664 -1.379 1.00 0.00 C ATOM 41 C ASP A 5 -5.038 -0.800 -0.987 1.00 0.00 C ATOM 42 O ASP A 5 -4.467 -1.071 0.050 1.00 0.00 O ATOM 43 CB ASP A 5 -4.179 1.163 -2.319 1.00 0.00 C ATOM 44 CG ASP A 5 -4.610 0.977 -3.773 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.800 1.055 -4.032 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.745 0.761 -4.605 1.00 0.00 O ATOM 0 H ASP A 5 -4.220 1.885 0.012 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.264 0.711 -1.843 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.972 2.215 -2.124 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.254 0.617 -2.132 1.00 0.00 H new ATOM 51 N PRO A 6 -5.484 -1.697 -1.826 1.00 0.00 N ATOM 52 CA PRO A 6 -5.312 -3.138 -1.554 1.00 0.00 C ATOM 53 C PRO A 6 -3.947 -3.607 -2.059 1.00 0.00 C ATOM 54 O PRO A 6 -3.456 -4.653 -1.684 1.00 0.00 O ATOM 55 CB PRO A 6 -6.441 -3.780 -2.351 1.00 0.00 C ATOM 56 CG PRO A 6 -6.760 -2.813 -3.456 1.00 0.00 C ATOM 57 CD PRO A 6 -6.178 -1.467 -3.092 1.00 0.00 C ATOM 0 HA PRO A 6 -5.348 -3.391 -0.494 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.136 -4.747 -2.752 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.313 -3.957 -1.722 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.343 -3.164 -4.400 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.839 -2.736 -3.593 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.493 -1.110 -3.861 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.958 -0.713 -2.985 1.00 0.00 H new ATOM 65 N ARG A 7 -3.331 -2.833 -2.910 1.00 0.00 N ATOM 66 CA ARG A 7 -1.994 -3.221 -3.447 1.00 0.00 C ATOM 67 C ARG A 7 -0.888 -2.595 -2.594 1.00 0.00 C ATOM 68 O ARG A 7 0.240 -3.045 -2.587 1.00 0.00 O ATOM 69 CB ARG A 7 -1.961 -2.658 -4.869 1.00 0.00 C ATOM 70 CG ARG A 7 -3.298 -2.935 -5.562 1.00 0.00 C ATOM 71 CD ARG A 7 -3.076 -3.074 -7.070 1.00 0.00 C ATOM 72 NE ARG A 7 -4.262 -2.421 -7.690 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.276 -2.165 -8.972 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.251 -2.480 -9.717 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.318 -1.590 -9.509 1.00 0.00 N ATOM 0 H ARG A 7 -3.696 -1.946 -3.258 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.836 -4.299 -3.434 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.769 -1.585 -4.842 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.147 -3.113 -5.432 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.743 -3.847 -5.164 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.998 -2.124 -5.361 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.150 -2.589 -7.380 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.002 -4.121 -7.364 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.066 -2.173 -7.113 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.435 -2.928 -9.299 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.266 -2.279 -10.717 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.119 -1.341 -8.929 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.331 -1.389 -10.509 1.00 0.00 H new ATOM 89 N CYS A 8 -1.210 -1.554 -1.875 1.00 0.00 N ATOM 90 CA CYS A 8 -0.189 -0.884 -1.017 1.00 0.00 C ATOM 91 C CYS A 8 -0.464 -1.190 0.457 1.00 0.00 C ATOM 92 O CYS A 8 -0.121 -0.429 1.339 1.00 0.00 O ATOM 93 CB CYS A 8 -0.379 0.604 -1.286 1.00 0.00 C ATOM 94 SG CYS A 8 0.798 1.163 -2.545 1.00 0.00 S ATOM 0 H CYS A 8 -2.140 -1.136 -1.844 1.00 0.00 H new ATOM 0 HA CYS A 8 0.825 -1.220 -1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.399 0.794 -1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.235 1.169 -0.365 1.00 0.00 H new ATOM 99 N ARG A 9 -1.094 -2.295 0.717 1.00 0.00 N ATOM 100 CA ARG A 9 -1.424 -2.677 2.123 1.00 0.00 C ATOM 101 C ARG A 9 -0.293 -2.298 3.087 1.00 0.00 C ATOM 102 O ARG A 9 -0.523 -2.062 4.256 1.00 0.00 O ATOM 103 CB ARG A 9 -1.606 -4.195 2.083 1.00 0.00 C ATOM 104 CG ARG A 9 -0.432 -4.832 1.335 1.00 0.00 C ATOM 105 CD ARG A 9 -0.860 -5.176 -0.095 1.00 0.00 C ATOM 106 NE ARG A 9 -0.584 -6.633 -0.242 1.00 0.00 N ATOM 107 CZ ARG A 9 -1.453 -7.516 0.175 1.00 0.00 C ATOM 108 NH1 ARG A 9 -2.561 -7.136 0.749 1.00 0.00 N ATOM 109 NH2 ARG A 9 -1.206 -8.789 0.020 1.00 0.00 N ATOM 0 H ARG A 9 -1.401 -2.963 0.009 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.313 -2.158 2.482 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.663 -4.592 3.097 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.545 -4.446 1.589 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.416 -4.147 1.317 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.103 -5.733 1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.916 -4.957 -0.254 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.299 -4.593 -0.826 1.00 0.00 H new ATOM 0 HE ARG A 9 0.288 -6.943 -0.671 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.755 -6.143 0.876 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.233 -7.832 1.071 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.339 -9.090 -0.424 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.880 -9.482 0.343 1.00 0.00 H new ATOM 123 N TYR A 10 0.925 -2.241 2.621 1.00 0.00 N ATOM 124 CA TYR A 10 2.048 -1.883 3.537 1.00 0.00 C ATOM 125 C TYR A 10 2.851 -0.702 2.987 1.00 0.00 C ATOM 126 O TYR A 10 3.600 -0.065 3.701 1.00 0.00 O ATOM 127 CB TYR A 10 2.922 -3.133 3.601 1.00 0.00 C ATOM 128 CG TYR A 10 2.458 -4.008 4.737 1.00 0.00 C ATOM 129 CD1 TYR A 10 1.317 -4.802 4.584 1.00 0.00 C ATOM 130 CD2 TYR A 10 3.166 -4.021 5.944 1.00 0.00 C ATOM 131 CE1 TYR A 10 0.884 -5.614 5.640 1.00 0.00 C ATOM 132 CE2 TYR A 10 2.732 -4.832 7.000 1.00 0.00 C ATOM 133 CZ TYR A 10 1.591 -5.628 6.849 1.00 0.00 C ATOM 134 OH TYR A 10 1.165 -6.426 7.891 1.00 0.00 O ATOM 0 H TYR A 10 1.191 -2.425 1.654 1.00 0.00 H new ATOM 0 HA TYR A 10 1.684 -1.580 4.519 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.865 -3.679 2.659 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.966 -2.854 3.745 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.770 -4.789 3.653 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.046 -3.406 6.061 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.005 -6.230 5.522 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.278 -4.843 7.932 1.00 0.00 H new ATOM 0 HH TYR A 10 1.769 -6.317 8.655 1.00 0.00 H new ATOM 144 N ARG A 11 2.710 -0.408 1.728 1.00 0.00 N ATOM 145 CA ARG A 11 3.477 0.730 1.144 1.00 0.00 C ATOM 146 C ARG A 11 2.733 2.050 1.359 1.00 0.00 C ATOM 147 O ARG A 11 2.433 2.764 0.424 1.00 0.00 O ATOM 148 CB ARG A 11 3.594 0.405 -0.345 1.00 0.00 C ATOM 149 CG ARG A 11 4.208 -0.987 -0.515 1.00 0.00 C ATOM 150 CD ARG A 11 3.665 -1.639 -1.788 1.00 0.00 C ATOM 151 NE ARG A 11 4.400 -2.930 -1.904 1.00 0.00 N ATOM 152 CZ ARG A 11 4.048 -3.955 -1.175 1.00 0.00 C ATOM 153 NH1 ARG A 11 3.051 -3.855 -0.335 1.00 0.00 N ATOM 154 NH2 ARG A 11 4.694 -5.082 -1.284 1.00 0.00 N ATOM 0 H ARG A 11 2.100 -0.903 1.077 1.00 0.00 H new ATOM 0 HA ARG A 11 4.454 0.850 1.612 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.611 0.441 -0.815 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.213 1.151 -0.844 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.294 -0.912 -0.568 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.974 -1.606 0.351 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.589 -1.802 -1.720 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.837 -1.007 -2.659 1.00 0.00 H new ATOM 0 HE ARG A 11 5.181 -3.014 -2.555 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.545 -2.974 -0.247 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.780 -4.658 0.232 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.473 -5.162 -1.938 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.421 -5.884 -0.716 1.00 0.00 H new ATOM 168 N CYS A 12 2.439 2.379 2.587 1.00 0.00 N ATOM 169 CA CYS A 12 1.716 3.654 2.872 1.00 0.00 C ATOM 170 C CYS A 12 2.669 4.847 2.757 1.00 0.00 C ATOM 171 O CYS A 12 2.296 5.978 2.996 1.00 0.00 O ATOM 172 CB CYS A 12 1.216 3.500 4.307 1.00 0.00 C ATOM 173 SG CYS A 12 0.478 5.055 4.876 1.00 0.00 S ATOM 0 H CYS A 12 2.668 1.819 3.408 1.00 0.00 H new ATOM 0 HA CYS A 12 0.903 3.837 2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.480 2.698 4.360 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.042 3.219 4.961 1.00 0.00 H new ATOM 178 N ARG A 13 3.894 4.603 2.389 1.00 0.00 N ATOM 179 CA ARG A 13 4.872 5.722 2.255 1.00 0.00 C ATOM 180 C ARG A 13 6.073 5.280 1.414 1.00 0.00 C ATOM 181 O ARG A 13 6.137 4.161 0.946 1.00 0.00 O ATOM 182 CB ARG A 13 5.311 6.041 3.684 1.00 0.00 C ATOM 183 CG ARG A 13 5.796 4.760 4.366 1.00 0.00 C ATOM 184 CD ARG A 13 6.929 5.098 5.335 1.00 0.00 C ATOM 185 NE ARG A 13 6.995 3.936 6.265 1.00 0.00 N ATOM 186 CZ ARG A 13 7.909 3.892 7.197 1.00 0.00 C ATOM 187 NH1 ARG A 13 8.769 4.868 7.320 1.00 0.00 N ATOM 188 NH2 ARG A 13 7.964 2.871 8.007 1.00 0.00 N ATOM 0 H ARG A 13 4.263 3.677 2.174 1.00 0.00 H new ATOM 0 HA ARG A 13 4.437 6.589 1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.108 6.784 3.674 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.481 6.472 4.243 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.973 4.287 4.902 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.143 4.046 3.619 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.873 5.236 4.807 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.726 6.024 5.873 1.00 0.00 H new ATOM 0 HE ARG A 13 6.325 3.173 6.174 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.728 5.667 6.687 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.482 4.831 8.049 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.294 2.108 7.912 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.677 2.836 8.735 1.00 0.00 H new TER 202 ARG A 13