USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 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+ -120:sc= 0.0783 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0177 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.669 3.939 -3.751 1.00 0.00 N ATOM 2 CA GLY A 1 3.256 4.389 -3.906 1.00 0.00 C ATOM 3 C GLY A 1 2.334 3.172 -3.960 1.00 0.00 C ATOM 4 O GLY A 1 2.699 2.089 -3.550 1.00 0.00 O ATOM 0 H1 GLY A 1 5.062 4.328 -2.870 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.701 2.900 -3.716 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.231 4.275 -4.559 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.976 5.034 -3.073 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.149 4.979 -4.816 1.00 0.00 H new ATOM 8 N CYS A 2 1.139 3.346 -4.464 1.00 0.00 N ATOM 9 CA CYS A 2 0.175 2.211 -4.557 1.00 0.00 C ATOM 10 C CYS A 2 -0.249 1.736 -3.158 1.00 0.00 C ATOM 11 O CYS A 2 -1.016 0.806 -3.018 1.00 0.00 O ATOM 12 CB CYS A 2 0.944 1.124 -5.299 1.00 0.00 C ATOM 13 SG CYS A 2 -0.198 -0.162 -5.864 1.00 0.00 S ATOM 0 H CYS A 2 0.788 4.236 -4.818 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.747 2.487 -5.069 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.470 1.555 -6.151 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.700 0.690 -4.644 1.00 0.00 H new ATOM 18 N CYS A 3 0.228 2.372 -2.122 1.00 0.00 N ATOM 19 CA CYS A 3 -0.165 1.954 -0.746 1.00 0.00 C ATOM 20 C CYS A 3 -1.659 2.202 -0.536 1.00 0.00 C ATOM 21 O CYS A 3 -2.255 1.723 0.408 1.00 0.00 O ATOM 22 CB CYS A 3 0.662 2.844 0.182 1.00 0.00 C ATOM 23 SG CYS A 3 0.498 2.261 1.888 1.00 0.00 S ATOM 0 H CYS A 3 0.872 3.162 -2.169 1.00 0.00 H new ATOM 0 HA CYS A 3 0.013 0.895 -0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.709 2.827 -0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.325 3.878 0.106 1.00 0.00 H new ATOM 28 N SER A 4 -2.265 2.957 -1.412 1.00 0.00 N ATOM 29 CA SER A 4 -3.719 3.251 -1.274 1.00 0.00 C ATOM 30 C SER A 4 -4.538 1.957 -1.268 1.00 0.00 C ATOM 31 O SER A 4 -5.685 1.942 -0.871 1.00 0.00 O ATOM 32 CB SER A 4 -4.061 4.093 -2.501 1.00 0.00 C ATOM 33 OG SER A 4 -3.160 5.187 -2.585 1.00 0.00 O ATOM 0 H SER A 4 -1.813 3.384 -2.220 1.00 0.00 H new ATOM 0 HA SER A 4 -3.946 3.765 -0.340 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.997 3.485 -3.403 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.087 4.456 -2.433 1.00 0.00 H new ATOM 0 HG SER A 4 -3.376 5.729 -3.373 1.00 0.00 H new ATOM 39 N GLU A 5 -3.964 0.871 -1.710 1.00 0.00 N ATOM 40 CA GLU A 5 -4.725 -0.412 -1.729 1.00 0.00 C ATOM 41 C GLU A 5 -3.906 -1.531 -1.080 1.00 0.00 C ATOM 42 O GLU A 5 -2.693 -1.541 -1.158 1.00 0.00 O ATOM 43 CB GLU A 5 -4.963 -0.711 -3.209 1.00 0.00 C ATOM 44 CG GLU A 5 -5.860 0.371 -3.813 1.00 0.00 C ATOM 45 CD GLU A 5 -6.081 0.078 -5.298 1.00 0.00 C ATOM 46 OE1 GLU A 5 -6.001 -1.080 -5.670 1.00 0.00 O ATOM 47 OE2 GLU A 5 -6.324 1.018 -6.037 1.00 0.00 O ATOM 0 H GLU A 5 -3.006 0.816 -2.057 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.659 -0.342 -1.171 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.012 -0.748 -3.741 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.430 -1.690 -3.322 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.816 0.399 -3.291 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.400 1.351 -3.689 1.00 0.00 H new ATOM 54 N PRO A 6 -4.610 -2.438 -0.460 1.00 0.00 N ATOM 55 CA PRO A 6 -3.960 -3.586 0.219 1.00 0.00 C ATOM 56 C PRO A 6 -3.483 -4.623 -0.806 1.00 0.00 C ATOM 57 O PRO A 6 -2.954 -5.657 -0.454 1.00 0.00 O ATOM 58 CB PRO A 6 -5.075 -4.164 1.086 1.00 0.00 C ATOM 59 CG PRO A 6 -6.347 -3.755 0.412 1.00 0.00 C ATOM 60 CD PRO A 6 -6.070 -2.474 -0.331 1.00 0.00 C ATOM 0 HA PRO A 6 -3.079 -3.297 0.792 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.997 -5.249 1.156 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.025 -3.775 2.103 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.685 -4.532 -0.274 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.141 -3.610 1.145 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.556 -2.467 -1.307 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.442 -1.608 0.217 1.00 0.00 H new ATOM 68 N ARG A 7 -3.671 -4.355 -2.068 1.00 0.00 N ATOM 69 CA ARG A 7 -3.231 -5.325 -3.113 1.00 0.00 C ATOM 70 C ARG A 7 -1.707 -5.292 -3.257 1.00 0.00 C ATOM 71 O ARG A 7 -1.017 -6.237 -2.928 1.00 0.00 O ATOM 72 CB ARG A 7 -3.895 -4.835 -4.397 1.00 0.00 C ATOM 73 CG ARG A 7 -4.645 -5.986 -5.065 1.00 0.00 C ATOM 74 CD ARG A 7 -5.775 -6.466 -4.151 1.00 0.00 C ATOM 75 NE ARG A 7 -5.500 -7.913 -3.929 1.00 0.00 N ATOM 76 CZ ARG A 7 -6.469 -8.728 -3.606 1.00 0.00 C ATOM 77 NH1 ARG A 7 -7.683 -8.276 -3.440 1.00 0.00 N ATOM 78 NH2 ARG A 7 -6.223 -9.999 -3.439 1.00 0.00 N ATOM 0 H ARG A 7 -4.111 -3.506 -2.423 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.505 -6.352 -2.870 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.585 -4.021 -4.173 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.142 -4.436 -5.077 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.052 -5.660 -6.022 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.959 -6.807 -5.273 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.782 -5.916 -3.210 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.750 -6.316 -4.615 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.550 -8.270 -4.030 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.878 -7.282 -3.562 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.436 -8.917 -3.188 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.275 -10.355 -3.561 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.979 -10.636 -3.187 1.00 0.00 H new ATOM 92 N CYS A 8 -1.183 -4.204 -3.749 1.00 0.00 N ATOM 93 CA CYS A 8 0.297 -4.088 -3.923 1.00 0.00 C ATOM 94 C CYS A 8 0.962 -3.690 -2.602 1.00 0.00 C ATOM 95 O CYS A 8 2.118 -3.319 -2.570 1.00 0.00 O ATOM 96 CB CYS A 8 0.478 -2.976 -4.956 1.00 0.00 C ATOM 97 SG CYS A 8 -0.278 -1.460 -4.321 1.00 0.00 S ATOM 0 H CYS A 8 -1.717 -3.385 -4.040 1.00 0.00 H new ATOM 0 HA CYS A 8 0.749 -5.029 -4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.538 -2.815 -5.155 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.016 -3.261 -5.901 1.00 0.00 H new ATOM 102 N ARG A 9 0.231 -3.743 -1.518 1.00 0.00 N ATOM 103 CA ARG A 9 0.807 -3.347 -0.193 1.00 0.00 C ATOM 104 C ARG A 9 2.282 -3.760 -0.066 1.00 0.00 C ATOM 105 O ARG A 9 3.039 -3.141 0.655 1.00 0.00 O ATOM 106 CB ARG A 9 -0.043 -4.055 0.874 1.00 0.00 C ATOM 107 CG ARG A 9 -0.423 -5.479 0.435 1.00 0.00 C ATOM 108 CD ARG A 9 0.819 -6.372 0.397 1.00 0.00 C ATOM 109 NE ARG A 9 0.417 -7.623 1.099 1.00 0.00 N ATOM 110 CZ ARG A 9 0.296 -7.641 2.399 1.00 0.00 C ATOM 111 NH1 ARG A 9 0.537 -6.564 3.095 1.00 0.00 N ATOM 112 NH2 ARG A 9 -0.066 -8.738 3.005 1.00 0.00 N ATOM 0 H ARG A 9 -0.743 -4.044 -1.491 1.00 0.00 H new ATOM 0 HA ARG A 9 0.783 -2.264 -0.076 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.510 -4.097 1.812 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.948 -3.477 1.063 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.158 -5.895 1.124 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.889 -5.451 -0.550 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.127 -6.576 -0.628 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.664 -5.895 0.894 1.00 0.00 H new ATOM 0 HE ARG A 9 0.235 -8.470 0.561 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.821 -5.705 2.624 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.442 -6.581 4.110 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.254 -9.581 2.463 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.161 -8.752 4.021 1.00 0.00 H new ATOM 126 N TYR A 10 2.702 -4.786 -0.752 1.00 0.00 N ATOM 127 CA TYR A 10 4.130 -5.207 -0.650 1.00 0.00 C ATOM 128 C TYR A 10 5.052 -4.053 -1.047 1.00 0.00 C ATOM 129 O TYR A 10 6.200 -3.996 -0.650 1.00 0.00 O ATOM 130 CB TYR A 10 4.274 -6.375 -1.625 1.00 0.00 C ATOM 131 CG TYR A 10 3.992 -7.664 -0.900 1.00 0.00 C ATOM 132 CD1 TYR A 10 4.982 -8.241 -0.100 1.00 0.00 C ATOM 133 CD2 TYR A 10 2.741 -8.276 -1.020 1.00 0.00 C ATOM 134 CE1 TYR A 10 4.723 -9.434 0.581 1.00 0.00 C ATOM 135 CE2 TYR A 10 2.479 -9.469 -0.337 1.00 0.00 C ATOM 136 CZ TYR A 10 3.470 -10.048 0.464 1.00 0.00 C ATOM 137 OH TYR A 10 3.212 -11.224 1.141 1.00 0.00 O ATOM 0 H TYR A 10 2.124 -5.349 -1.376 1.00 0.00 H new ATOM 0 HA TYR A 10 4.403 -5.493 0.366 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.583 -6.255 -2.459 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.280 -6.392 -2.044 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.947 -7.765 -0.008 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.977 -7.829 -1.639 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.489 -9.882 1.197 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.513 -9.943 -0.428 1.00 0.00 H new ATOM 0 HH TYR A 10 2.296 -11.516 0.952 1.00 0.00 H new ATOM 147 N ARG A 11 4.563 -3.129 -1.826 1.00 0.00 N ATOM 148 CA ARG A 11 5.416 -1.981 -2.244 1.00 0.00 C ATOM 149 C ARG A 11 5.314 -0.846 -1.222 1.00 0.00 C ATOM 150 O ARG A 11 6.256 -0.110 -1.002 1.00 0.00 O ATOM 151 CB ARG A 11 4.855 -1.549 -3.601 1.00 0.00 C ATOM 152 CG ARG A 11 5.665 -2.204 -4.726 1.00 0.00 C ATOM 153 CD ARG A 11 5.822 -3.703 -4.450 1.00 0.00 C ATOM 154 NE ARG A 11 4.494 -4.298 -4.793 1.00 0.00 N ATOM 155 CZ ARG A 11 4.334 -5.032 -5.870 1.00 0.00 C ATOM 156 NH1 ARG A 11 5.306 -5.197 -6.730 1.00 0.00 N ATOM 157 NH2 ARG A 11 3.175 -5.585 -6.098 1.00 0.00 N ATOM 0 H ARG A 11 3.611 -3.119 -2.191 1.00 0.00 H new ATOM 0 HA ARG A 11 6.471 -2.247 -2.309 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.806 -1.836 -3.680 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.897 -0.464 -3.694 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.165 -2.052 -5.682 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.646 -1.734 -4.801 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.617 -4.135 -5.057 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.080 -3.888 -3.407 1.00 0.00 H new ATOM 0 HE ARG A 11 3.697 -4.131 -4.179 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.209 -4.751 -6.570 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.160 -5.771 -7.560 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.406 -5.445 -5.443 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.038 -6.157 -6.931 1.00 0.00 H new ATOM 171 N CYS A 12 4.181 -0.700 -0.593 1.00 0.00 N ATOM 172 CA CYS A 12 4.022 0.385 0.419 1.00 0.00 C ATOM 173 C CYS A 12 4.945 0.125 1.615 1.00 0.00 C ATOM 174 O CYS A 12 4.497 -0.144 2.711 1.00 0.00 O ATOM 175 CB CYS A 12 2.555 0.318 0.843 1.00 0.00 C ATOM 176 SG CYS A 12 2.279 1.393 2.272 1.00 0.00 S ATOM 0 H CYS A 12 3.357 -1.285 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 12 4.284 1.366 0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.914 0.625 0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.285 -0.709 1.091 1.00 0.00 H new ATOM 181 N ARG A 13 6.231 0.201 1.409 1.00 0.00 N ATOM 182 CA ARG A 13 7.180 -0.044 2.532 1.00 0.00 C ATOM 183 C ARG A 13 6.936 -1.429 3.138 1.00 0.00 C ATOM 184 O ARG A 13 7.850 -2.213 3.302 1.00 0.00 O ATOM 185 CB ARG A 13 6.873 1.049 3.557 1.00 0.00 C ATOM 186 CG ARG A 13 8.058 2.010 3.653 1.00 0.00 C ATOM 187 CD ARG A 13 7.556 3.398 4.058 1.00 0.00 C ATOM 188 NE ARG A 13 6.810 3.180 5.329 1.00 0.00 N ATOM 189 CZ ARG A 13 7.457 2.960 6.442 1.00 0.00 C ATOM 190 NH1 ARG A 13 8.763 2.945 6.450 1.00 0.00 N ATOM 191 NH2 ARG A 13 6.795 2.760 7.549 1.00 0.00 N ATOM 0 H ARG A 13 6.665 0.422 0.513 1.00 0.00 H new ATOM 0 HA ARG A 13 8.220 -0.017 2.206 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.974 1.592 3.266 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.674 0.602 4.531 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.779 1.644 4.384 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.575 2.064 2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.385 4.092 4.200 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.911 3.825 3.290 1.00 0.00 H new ATOM 0 HE ARG A 13 5.790 3.203 5.330 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.280 3.105 5.586 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.266 2.773 7.321 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.775 2.776 7.543 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.298 2.588 8.420 1.00 0.00 H new TER 205 ARG A 13