USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 3.734 4.824 -5.148 1.00 0.00 N ATOM 2 CA GLY A 1 2.312 5.116 -4.808 1.00 0.00 C ATOM 3 C GLY A 1 1.474 3.849 -4.980 1.00 0.00 C ATOM 4 O GLY A 1 0.720 3.716 -5.924 1.00 0.00 O ATOM 0 H1 GLY A 1 4.303 5.686 -5.031 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.096 4.081 -4.517 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.796 4.500 -6.134 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.239 5.476 -3.782 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.929 5.908 -5.451 1.00 0.00 H new ATOM 8 N CYS A 2 1.596 2.916 -4.075 1.00 0.00 N ATOM 9 CA CYS A 2 0.803 1.661 -4.187 1.00 0.00 C ATOM 10 C CYS A 2 0.169 1.314 -2.838 1.00 0.00 C ATOM 11 O CYS A 2 -0.499 0.310 -2.695 1.00 0.00 O ATOM 12 CB CYS A 2 1.810 0.586 -4.595 1.00 0.00 C ATOM 13 SG CYS A 2 1.370 -0.064 -6.226 1.00 0.00 S ATOM 0 H CYS A 2 2.211 2.970 -3.263 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.009 1.752 -4.908 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.816 1.005 -4.618 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.816 -0.219 -3.860 1.00 0.00 H new ATOM 18 N CYS A 3 0.372 2.137 -1.845 1.00 0.00 N ATOM 19 CA CYS A 3 -0.222 1.849 -0.509 1.00 0.00 C ATOM 20 C CYS A 3 -1.681 2.312 -0.464 1.00 0.00 C ATOM 21 O CYS A 3 -2.297 2.349 0.582 1.00 0.00 O ATOM 22 CB CYS A 3 0.630 2.639 0.484 1.00 0.00 C ATOM 23 SG CYS A 3 1.403 1.490 1.647 1.00 0.00 S ATOM 0 H CYS A 3 0.922 2.994 -1.901 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.225 0.783 -0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.394 3.208 -0.046 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.012 3.358 1.021 1.00 0.00 H new ATOM 28 N SER A 4 -2.239 2.657 -1.593 1.00 0.00 N ATOM 29 CA SER A 4 -3.661 3.106 -1.612 1.00 0.00 C ATOM 30 C SER A 4 -4.587 1.897 -1.466 1.00 0.00 C ATOM 31 O SER A 4 -5.611 1.961 -0.815 1.00 0.00 O ATOM 32 CB SER A 4 -3.850 3.765 -2.978 1.00 0.00 C ATOM 33 OG SER A 4 -5.075 4.487 -2.986 1.00 0.00 O ATOM 0 H SER A 4 -1.773 2.648 -2.500 1.00 0.00 H new ATOM 0 HA SER A 4 -3.894 3.791 -0.797 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.018 4.436 -3.189 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.856 3.008 -3.762 1.00 0.00 H new ATOM 0 HG SER A 4 -5.198 4.912 -3.860 1.00 0.00 H new ATOM 39 N GLU A 5 -4.229 0.796 -2.065 1.00 0.00 N ATOM 40 CA GLU A 5 -5.080 -0.425 -1.962 1.00 0.00 C ATOM 41 C GLU A 5 -4.374 -1.485 -1.113 1.00 0.00 C ATOM 42 O GLU A 5 -3.188 -1.396 -0.868 1.00 0.00 O ATOM 43 CB GLU A 5 -5.246 -0.914 -3.401 1.00 0.00 C ATOM 44 CG GLU A 5 -6.613 -0.482 -3.935 1.00 0.00 C ATOM 45 CD GLU A 5 -6.499 -0.145 -5.424 1.00 0.00 C ATOM 46 OE1 GLU A 5 -5.536 -0.575 -6.035 1.00 0.00 O ATOM 47 OE2 GLU A 5 -7.378 0.537 -5.926 1.00 0.00 O ATOM 0 H GLU A 5 -3.382 0.687 -2.623 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.041 -0.223 -1.488 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.454 -0.506 -4.028 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.156 -2.000 -3.440 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -7.341 -1.279 -3.787 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.973 0.385 -3.382 1.00 0.00 H new ATOM 54 N PRO A 6 -5.135 -2.457 -0.690 1.00 0.00 N ATOM 55 CA PRO A 6 -4.580 -3.551 0.144 1.00 0.00 C ATOM 56 C PRO A 6 -3.724 -4.497 -0.704 1.00 0.00 C ATOM 57 O PRO A 6 -2.860 -5.187 -0.200 1.00 0.00 O ATOM 58 CB PRO A 6 -5.824 -4.263 0.668 1.00 0.00 C ATOM 59 CG PRO A 6 -6.895 -3.963 -0.332 1.00 0.00 C ATOM 60 CD PRO A 6 -6.569 -2.626 -0.948 1.00 0.00 C ATOM 0 HA PRO A 6 -3.929 -3.193 0.942 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.656 -5.336 0.756 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.097 -3.901 1.659 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.936 -4.739 -1.096 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.873 -3.937 0.148 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.786 -2.615 -2.016 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.153 -1.825 -0.495 1.00 0.00 H new ATOM 68 N ARG A 7 -3.962 -4.541 -1.986 1.00 0.00 N ATOM 69 CA ARG A 7 -3.165 -5.447 -2.863 1.00 0.00 C ATOM 70 C ARG A 7 -1.722 -4.950 -2.983 1.00 0.00 C ATOM 71 O ARG A 7 -0.797 -5.562 -2.485 1.00 0.00 O ATOM 72 CB ARG A 7 -3.859 -5.391 -4.223 1.00 0.00 C ATOM 73 CG ARG A 7 -5.213 -6.095 -4.137 1.00 0.00 C ATOM 74 CD ARG A 7 -5.089 -7.506 -4.716 1.00 0.00 C ATOM 75 NE ARG A 7 -6.328 -8.209 -4.285 1.00 0.00 N ATOM 76 CZ ARG A 7 -6.458 -8.612 -3.050 1.00 0.00 C ATOM 77 NH1 ARG A 7 -5.503 -8.398 -2.186 1.00 0.00 N ATOM 78 NH2 ARG A 7 -7.546 -9.227 -2.678 1.00 0.00 N ATOM 0 H ARG A 7 -4.674 -3.989 -2.465 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.117 -6.461 -2.465 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.996 -4.354 -4.530 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.237 -5.869 -4.980 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.545 -6.143 -3.100 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.965 -5.529 -4.687 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.007 -7.481 -5.803 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.198 -8.010 -4.341 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.078 -8.376 -4.956 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.653 -7.915 -2.475 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.607 -8.714 -1.222 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.294 -9.393 -3.352 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.649 -9.543 -1.714 1.00 0.00 H new ATOM 92 N CYS A 8 -1.523 -3.851 -3.655 1.00 0.00 N ATOM 93 CA CYS A 8 -0.141 -3.314 -3.828 1.00 0.00 C ATOM 94 C CYS A 8 0.453 -2.883 -2.481 1.00 0.00 C ATOM 95 O CYS A 8 0.767 -1.727 -2.278 1.00 0.00 O ATOM 96 CB CYS A 8 -0.305 -2.107 -4.752 1.00 0.00 C ATOM 97 SG CYS A 8 1.084 -2.038 -5.910 1.00 0.00 S ATOM 0 H CYS A 8 -2.259 -3.298 -4.094 1.00 0.00 H new ATOM 0 HA CYS A 8 0.538 -4.061 -4.238 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.245 -2.180 -5.299 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.348 -1.190 -4.165 1.00 0.00 H new ATOM 102 N ARG A 9 0.621 -3.798 -1.563 1.00 0.00 N ATOM 103 CA ARG A 9 1.205 -3.418 -0.242 1.00 0.00 C ATOM 104 C ARG A 9 2.695 -3.779 -0.194 1.00 0.00 C ATOM 105 O ARG A 9 3.463 -3.193 0.543 1.00 0.00 O ATOM 106 CB ARG A 9 0.386 -4.200 0.807 1.00 0.00 C ATOM 107 CG ARG A 9 0.995 -5.586 1.097 1.00 0.00 C ATOM 108 CD ARG A 9 0.242 -6.656 0.306 1.00 0.00 C ATOM 109 NE ARG A 9 0.116 -7.804 1.246 1.00 0.00 N ATOM 110 CZ ARG A 9 -0.759 -8.747 1.020 1.00 0.00 C ATOM 111 NH1 ARG A 9 -1.511 -8.703 -0.046 1.00 0.00 N ATOM 112 NH2 ARG A 9 -0.876 -9.739 1.859 1.00 0.00 N ATOM 0 H ARG A 9 0.382 -4.784 -1.668 1.00 0.00 H new ATOM 0 HA ARG A 9 1.151 -2.345 -0.055 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.337 -3.625 1.731 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.637 -4.321 0.452 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.050 -5.594 0.825 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.939 -5.802 2.164 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.736 -6.297 -0.014 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.787 -6.940 -0.594 1.00 0.00 H new ATOM 0 HE ARG A 9 0.715 -7.854 2.070 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.416 -7.931 -0.705 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.193 -9.441 -0.220 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.285 -9.777 2.689 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.559 -10.477 1.685 1.00 0.00 H new ATOM 126 N TYR A 10 3.107 -4.744 -0.972 1.00 0.00 N ATOM 127 CA TYR A 10 4.545 -5.143 -0.966 1.00 0.00 C ATOM 128 C TYR A 10 5.425 -3.946 -1.327 1.00 0.00 C ATOM 129 O TYR A 10 6.346 -3.600 -0.613 1.00 0.00 O ATOM 130 CB TYR A 10 4.661 -6.230 -2.036 1.00 0.00 C ATOM 131 CG TYR A 10 3.981 -7.487 -1.560 1.00 0.00 C ATOM 132 CD1 TYR A 10 4.453 -8.145 -0.419 1.00 0.00 C ATOM 133 CD2 TYR A 10 2.887 -8.000 -2.263 1.00 0.00 C ATOM 134 CE1 TYR A 10 3.830 -9.315 0.020 1.00 0.00 C ATOM 135 CE2 TYR A 10 2.263 -9.171 -1.824 1.00 0.00 C ATOM 136 CZ TYR A 10 2.733 -9.830 -0.683 1.00 0.00 C ATOM 137 OH TYR A 10 2.118 -10.987 -0.251 1.00 0.00 O ATOM 0 H TYR A 10 2.512 -5.272 -1.610 1.00 0.00 H new ATOM 0 HA TYR A 10 4.870 -5.497 0.012 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.206 -5.889 -2.966 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.710 -6.432 -2.251 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.299 -7.748 0.122 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.524 -7.492 -3.144 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.194 -9.823 0.901 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.417 -9.567 -2.366 1.00 0.00 H new ATOM 0 HH TYR A 10 1.374 -11.205 -0.850 1.00 0.00 H new ATOM 147 N ARG A 11 5.151 -3.314 -2.433 1.00 0.00 N ATOM 148 CA ARG A 11 5.971 -2.141 -2.848 1.00 0.00 C ATOM 149 C ARG A 11 5.939 -1.061 -1.763 1.00 0.00 C ATOM 150 O ARG A 11 6.862 -0.925 -0.985 1.00 0.00 O ATOM 151 CB ARG A 11 5.320 -1.643 -4.138 1.00 0.00 C ATOM 152 CG ARG A 11 5.766 -2.529 -5.303 1.00 0.00 C ATOM 153 CD ARG A 11 4.568 -2.828 -6.209 1.00 0.00 C ATOM 154 NE ARG A 11 4.217 -4.248 -5.928 1.00 0.00 N ATOM 155 CZ ARG A 11 3.483 -4.925 -6.772 1.00 0.00 C ATOM 156 NH1 ARG A 11 3.056 -4.360 -7.870 1.00 0.00 N ATOM 157 NH2 ARG A 11 3.176 -6.167 -6.518 1.00 0.00 N ATOM 0 H ARG A 11 4.393 -3.559 -3.070 1.00 0.00 H new ATOM 0 HA ARG A 11 7.020 -2.398 -2.998 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.234 -1.666 -4.044 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.602 -0.607 -4.325 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.550 -2.030 -5.873 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.189 -3.459 -4.924 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.732 -2.164 -5.990 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.822 -2.685 -7.259 1.00 0.00 H new ATOM 0 HE ARG A 11 4.551 -4.694 -5.074 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.295 -3.389 -8.070 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.484 -4.890 -8.527 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.509 -6.610 -5.661 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.603 -6.696 -7.176 1.00 0.00 H new ATOM 171 N CYS A 12 4.888 -0.292 -1.705 1.00 0.00 N ATOM 172 CA CYS A 12 4.811 0.777 -0.666 1.00 0.00 C ATOM 173 C CYS A 12 5.247 0.215 0.693 1.00 0.00 C ATOM 174 O CYS A 12 5.037 -0.943 0.991 1.00 0.00 O ATOM 175 CB CYS A 12 3.336 1.220 -0.654 1.00 0.00 C ATOM 176 SG CYS A 12 2.354 0.168 0.453 1.00 0.00 S ATOM 0 H CYS A 12 4.082 -0.355 -2.327 1.00 0.00 H new ATOM 0 HA CYS A 12 5.470 1.619 -0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.267 2.259 -0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.929 1.172 -1.664 1.00 0.00 H new ATOM 181 N ARG A 13 5.851 1.023 1.519 1.00 0.00 N ATOM 182 CA ARG A 13 6.294 0.525 2.853 1.00 0.00 C ATOM 183 C ARG A 13 7.088 -0.774 2.693 1.00 0.00 C ATOM 184 O ARG A 13 7.659 -1.041 1.655 1.00 0.00 O ATOM 185 CB ARG A 13 5.003 0.270 3.632 1.00 0.00 C ATOM 186 CG ARG A 13 5.161 0.789 5.062 1.00 0.00 C ATOM 187 CD ARG A 13 5.128 2.318 5.056 1.00 0.00 C ATOM 188 NE ARG A 13 3.680 2.669 5.051 1.00 0.00 N ATOM 189 CZ ARG A 13 2.958 2.488 6.125 1.00 0.00 C ATOM 190 NH1 ARG A 13 3.505 2.014 7.213 1.00 0.00 N ATOM 191 NH2 ARG A 13 1.688 2.783 6.111 1.00 0.00 N ATOM 0 H ARG A 13 6.057 2.004 1.330 1.00 0.00 H new ATOM 0 HA ARG A 13 6.944 1.236 3.364 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.166 0.768 3.143 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.777 -0.796 3.643 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.361 0.400 5.692 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.101 0.437 5.486 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.631 2.728 5.932 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.635 2.721 4.179 1.00 0.00 H new ATOM 0 HE ARG A 13 3.252 3.051 4.208 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.499 1.784 7.226 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.938 1.874 8.049 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.260 3.154 5.263 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.123 2.642 6.948 1.00 0.00 H new TER 205 ARG A 13