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 -0.764 8.930 -2.841 1.00 0.00 N ATOM 2 CA GLY A 1 -1.946 8.606 -1.996 1.00 0.00 C ATOM 3 C GLY A 1 -2.238 7.107 -2.076 1.00 0.00 C ATOM 4 O GLY A 1 -3.277 6.692 -2.550 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.567 9.950 -2.786 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.062 8.398 -2.500 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.961 8.669 -3.828 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.757 8.895 -0.962 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.813 9.174 -2.333 1.00 0.00 H new ATOM 8 N CYS A 2 -1.330 6.290 -1.617 1.00 0.00 N ATOM 9 CA CYS A 2 -1.558 4.817 -1.668 1.00 0.00 C ATOM 10 C CYS A 2 -1.597 4.238 -0.251 1.00 0.00 C ATOM 11 O CYS A 2 -1.797 3.055 -0.058 1.00 0.00 O ATOM 12 CB CYS A 2 -0.368 4.256 -2.447 1.00 0.00 C ATOM 13 SG CYS A 2 -0.929 3.689 -4.072 1.00 0.00 S ATOM 0 H CYS A 2 -0.441 6.578 -1.209 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.507 4.563 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.400 5.021 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.084 3.430 -1.897 1.00 0.00 H new ATOM 18 N CYS A 3 -1.412 5.064 0.742 1.00 0.00 N ATOM 19 CA CYS A 3 -1.441 4.560 2.146 1.00 0.00 C ATOM 20 C CYS A 3 -2.885 4.330 2.592 1.00 0.00 C ATOM 21 O CYS A 3 -3.222 3.296 3.134 1.00 0.00 O ATOM 22 CB CYS A 3 -0.795 5.666 2.980 1.00 0.00 C ATOM 23 SG CYS A 3 0.936 5.249 3.296 1.00 0.00 S ATOM 0 H CYS A 3 -1.242 6.065 0.643 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.917 3.610 2.254 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.861 6.618 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.330 5.785 3.922 1.00 0.00 H new ATOM 28 N SER A 4 -3.736 5.287 2.366 1.00 0.00 N ATOM 29 CA SER A 4 -5.160 5.134 2.772 1.00 0.00 C ATOM 30 C SER A 4 -5.673 3.738 2.405 1.00 0.00 C ATOM 31 O SER A 4 -6.153 3.002 3.244 1.00 0.00 O ATOM 32 CB SER A 4 -5.900 6.205 1.983 1.00 0.00 C ATOM 33 OG SER A 4 -6.758 6.927 2.858 1.00 0.00 O ATOM 0 H SER A 4 -3.507 6.173 1.916 1.00 0.00 H new ATOM 0 HA SER A 4 -5.301 5.243 3.847 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.188 6.883 1.512 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.481 5.747 1.182 1.00 0.00 H new ATOM 0 HG SER A 4 -7.234 7.618 2.352 1.00 0.00 H new ATOM 39 N ASP A 5 -5.572 3.367 1.157 1.00 0.00 N ATOM 40 CA ASP A 5 -6.054 2.017 0.740 1.00 0.00 C ATOM 41 C ASP A 5 -5.423 0.934 1.620 1.00 0.00 C ATOM 42 O ASP A 5 -4.675 1.221 2.533 1.00 0.00 O ATOM 43 CB ASP A 5 -5.594 1.865 -0.710 1.00 0.00 C ATOM 44 CG ASP A 5 -6.347 2.862 -1.591 1.00 0.00 C ATOM 45 OD1 ASP A 5 -7.564 2.893 -1.510 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.694 3.580 -2.330 1.00 0.00 O ATOM 0 H ASP A 5 -5.178 3.938 0.409 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.135 1.915 0.839 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.520 2.038 -0.782 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.777 0.848 -1.056 1.00 0.00 H new ATOM 51 N VAL A 6 -5.721 -0.309 1.352 1.00 0.00 N ATOM 52 CA VAL A 6 -5.138 -1.411 2.171 1.00 0.00 C ATOM 53 C VAL A 6 -4.333 -2.363 1.282 1.00 0.00 C ATOM 54 O VAL A 6 -3.888 -3.407 1.717 1.00 0.00 O ATOM 55 CB VAL A 6 -6.342 -2.136 2.774 1.00 0.00 C ATOM 56 CG1 VAL A 6 -5.868 -3.092 3.871 1.00 0.00 C ATOM 57 CG2 VAL A 6 -7.308 -1.112 3.376 1.00 0.00 C ATOM 0 H VAL A 6 -6.343 -0.609 0.601 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.458 -1.039 2.937 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.851 -2.701 1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.727 -3.608 4.300 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.181 -3.823 3.445 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.358 -2.527 4.651 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.166 -1.630 3.805 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.798 -0.546 4.155 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.649 -0.431 2.596 1.00 0.00 H new ATOM 67 N ARG A 7 -4.145 -2.014 0.038 1.00 0.00 N ATOM 68 CA ARG A 7 -3.374 -2.902 -0.879 1.00 0.00 C ATOM 69 C ARG A 7 -2.189 -2.145 -1.489 1.00 0.00 C ATOM 70 O ARG A 7 -1.229 -2.738 -1.939 1.00 0.00 O ATOM 71 CB ARG A 7 -4.372 -3.312 -1.962 1.00 0.00 C ATOM 72 CG ARG A 7 -5.476 -4.165 -1.333 1.00 0.00 C ATOM 73 CD ARG A 7 -6.643 -4.303 -2.314 1.00 0.00 C ATOM 74 NE ARG A 7 -6.069 -5.002 -3.497 1.00 0.00 N ATOM 75 CZ ARG A 7 -6.851 -5.643 -4.326 1.00 0.00 C ATOM 76 NH1 ARG A 7 -8.140 -5.672 -4.123 1.00 0.00 N ATOM 77 NH2 ARG A 7 -6.341 -6.254 -5.361 1.00 0.00 N ATOM 0 H ARG A 7 -4.492 -1.152 -0.383 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.957 -3.766 -0.362 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.802 -2.427 -2.430 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.865 -3.873 -2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.086 -5.150 -1.076 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.820 -3.706 -0.406 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.462 -4.874 -1.876 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.046 -3.328 -2.588 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.063 -4.981 -3.661 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.540 -5.194 -3.316 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.747 -6.173 -4.772 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.334 -6.231 -5.522 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.950 -6.755 -6.009 1.00 0.00 H new ATOM 91 N CYS A 8 -2.246 -0.840 -1.504 1.00 0.00 N ATOM 92 CA CYS A 8 -1.115 -0.054 -2.083 1.00 0.00 C ATOM 93 C CYS A 8 -0.319 0.626 -0.965 1.00 0.00 C ATOM 94 O CYS A 8 0.501 1.488 -1.209 1.00 0.00 O ATOM 95 CB CYS A 8 -1.771 0.990 -2.986 1.00 0.00 C ATOM 96 SG CYS A 8 -0.520 1.710 -4.078 1.00 0.00 S ATOM 0 H CYS A 8 -3.022 -0.285 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.417 -0.684 -2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.564 0.530 -3.576 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.235 1.770 -2.382 1.00 0.00 H new ATOM 101 N ARG A 9 -0.559 0.245 0.259 1.00 0.00 N ATOM 102 CA ARG A 9 0.178 0.869 1.398 1.00 0.00 C ATOM 103 C ARG A 9 1.590 0.286 1.512 1.00 0.00 C ATOM 104 O ARG A 9 2.498 0.927 2.005 1.00 0.00 O ATOM 105 CB ARG A 9 -0.646 0.511 2.636 1.00 0.00 C ATOM 106 CG ARG A 9 -0.714 -1.012 2.780 1.00 0.00 C ATOM 107 CD ARG A 9 0.281 -1.469 3.849 1.00 0.00 C ATOM 108 NE ARG A 9 -0.071 -0.680 5.061 1.00 0.00 N ATOM 109 CZ ARG A 9 0.713 -0.698 6.106 1.00 0.00 C ATOM 110 NH1 ARG A 9 1.817 -1.395 6.086 1.00 0.00 N ATOM 111 NH2 ARG A 9 0.394 -0.013 7.169 1.00 0.00 N ATOM 0 H ARG A 9 -1.235 -0.473 0.522 1.00 0.00 H new ATOM 0 HA ARG A 9 0.293 1.946 1.272 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.196 0.952 3.526 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.651 0.924 2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.724 -1.317 3.054 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.484 -1.489 1.827 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.196 -2.540 4.036 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.309 -1.280 3.539 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.926 -0.124 5.076 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.069 -1.927 5.253 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.427 -1.407 6.903 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.466 0.535 7.183 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.005 -0.026 7.986 1.00 0.00 H new ATOM 125 N TYR A 10 1.781 -0.926 1.069 1.00 0.00 N ATOM 126 CA TYR A 10 3.131 -1.551 1.162 1.00 0.00 C ATOM 127 C TYR A 10 4.198 -0.630 0.562 1.00 0.00 C ATOM 128 O TYR A 10 5.157 -0.267 1.215 1.00 0.00 O ATOM 129 CB TYR A 10 3.022 -2.845 0.356 1.00 0.00 C ATOM 130 CG TYR A 10 2.496 -3.943 1.240 1.00 0.00 C ATOM 131 CD1 TYR A 10 3.012 -4.108 2.530 1.00 0.00 C ATOM 132 CD2 TYR A 10 1.496 -4.799 0.771 1.00 0.00 C ATOM 133 CE1 TYR A 10 2.528 -5.129 3.350 1.00 0.00 C ATOM 134 CE2 TYR A 10 1.011 -5.821 1.591 1.00 0.00 C ATOM 135 CZ TYR A 10 1.526 -5.987 2.882 1.00 0.00 C ATOM 136 OH TYR A 10 1.046 -6.996 3.693 1.00 0.00 O ATOM 0 H TYR A 10 1.060 -1.511 0.646 1.00 0.00 H new ATOM 0 HA TYR A 10 3.426 -1.734 2.195 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.358 -2.700 -0.496 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.998 -3.121 -0.043 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.785 -3.446 2.891 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.098 -4.671 -0.225 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.927 -5.257 4.346 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.239 -6.483 1.229 1.00 0.00 H new ATOM 0 HH TYR A 10 0.353 -7.498 3.215 1.00 0.00 H new ATOM 146 N ARG A 11 4.042 -0.253 -0.676 1.00 0.00 N ATOM 147 CA ARG A 11 5.054 0.640 -1.316 1.00 0.00 C ATOM 148 C ARG A 11 4.755 2.110 -1.002 1.00 0.00 C ATOM 149 O ARG A 11 5.180 3.002 -1.708 1.00 0.00 O ATOM 150 CB ARG A 11 4.920 0.379 -2.815 1.00 0.00 C ATOM 151 CG ARG A 11 3.543 0.841 -3.293 1.00 0.00 C ATOM 152 CD ARG A 11 3.135 0.043 -4.533 1.00 0.00 C ATOM 153 NE ARG A 11 3.286 -1.386 -4.137 1.00 0.00 N ATOM 154 CZ ARG A 11 3.422 -2.310 -5.052 1.00 0.00 C ATOM 155 NH1 ARG A 11 3.420 -1.988 -6.318 1.00 0.00 N ATOM 156 NH2 ARG A 11 3.559 -3.558 -4.700 1.00 0.00 N ATOM 0 H ARG A 11 3.260 -0.523 -1.273 1.00 0.00 H new ATOM 0 HA ARG A 11 6.061 0.440 -0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.702 0.909 -3.358 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.051 -0.683 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.807 0.703 -2.501 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.566 1.906 -3.525 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.109 0.265 -4.826 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.769 0.286 -5.385 1.00 0.00 H new ATOM 0 HE ARG A 11 3.283 -1.644 -3.150 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.312 -1.013 -6.596 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.526 -2.712 -7.029 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.560 -3.812 -3.712 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.665 -4.280 -5.412 1.00 0.00 H new ATOM 170 N CYS A 12 4.028 2.373 0.050 1.00 0.00 N ATOM 171 CA CYS A 12 3.712 3.788 0.397 1.00 0.00 C ATOM 172 C CYS A 12 4.775 4.360 1.340 1.00 0.00 C ATOM 173 O CYS A 12 4.497 5.217 2.155 1.00 0.00 O ATOM 174 CB CYS A 12 2.354 3.734 1.095 1.00 0.00 C ATOM 175 SG CYS A 12 1.818 5.416 1.486 1.00 0.00 S ATOM 0 H CYS A 12 3.641 1.672 0.682 1.00 0.00 H new ATOM 0 HA CYS A 12 3.694 4.429 -0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.621 3.246 0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.424 3.141 2.007 1.00 0.00 H new ATOM 180 N ARG A 13 5.989 3.894 1.237 1.00 0.00 N ATOM 181 CA ARG A 13 7.063 4.418 2.130 1.00 0.00 C ATOM 182 C ARG A 13 6.554 4.507 3.573 1.00 0.00 C ATOM 183 O ARG A 13 7.017 5.310 4.357 1.00 0.00 O ATOM 184 CB ARG A 13 7.384 5.811 1.588 1.00 0.00 C ATOM 185 CG ARG A 13 8.300 5.684 0.370 1.00 0.00 C ATOM 186 CD ARG A 13 7.668 6.406 -0.823 1.00 0.00 C ATOM 187 NE ARG A 13 7.562 7.830 -0.401 1.00 0.00 N ATOM 188 CZ ARG A 13 6.824 8.664 -1.086 1.00 0.00 C ATOM 189 NH1 ARG A 13 6.171 8.250 -2.139 1.00 0.00 N ATOM 190 NH2 ARG A 13 6.740 9.913 -0.717 1.00 0.00 N ATOM 0 H ARG A 13 6.284 3.176 0.576 1.00 0.00 H new ATOM 0 HA ARG A 13 7.942 3.773 2.142 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.464 6.327 1.313 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.867 6.411 2.359 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.278 6.112 0.591 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.459 4.633 0.130 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.283 6.304 -1.717 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.689 5.991 -1.061 1.00 0.00 H new ATOM 0 HE ARG A 13 8.066 8.155 0.424 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.236 7.274 -2.428 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.596 8.903 -2.672 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.250 10.237 0.105 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.165 10.565 -1.250 1.00 0.00 H new TER 204 ARG A 13