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+ -129:sc= 0.0176 (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 -3.373 6.803 -3.555 1.00 0.00 N ATOM 2 CA GLY A 1 -2.508 6.741 -2.344 1.00 0.00 C ATOM 3 C GLY A 1 -2.030 5.303 -2.131 1.00 0.00 C ATOM 4 O GLY A 1 -1.751 4.586 -3.071 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.039 7.563 -4.181 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.330 5.895 -4.060 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.355 6.995 -3.271 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.653 7.406 -2.461 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.062 7.084 -1.470 1.00 0.00 H new ATOM 8 N CYS A 2 -1.929 4.879 -0.901 1.00 0.00 N ATOM 9 CA CYS A 2 -1.467 3.488 -0.628 1.00 0.00 C ATOM 10 C CYS A 2 -2.070 2.967 0.680 1.00 0.00 C ATOM 11 O CYS A 2 -2.435 1.814 0.792 1.00 0.00 O ATOM 12 CB CYS A 2 0.054 3.594 -0.505 1.00 0.00 C ATOM 13 SG CYS A 2 0.817 3.328 -2.126 1.00 0.00 S ATOM 0 H CYS A 2 -2.146 5.435 -0.074 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.771 2.796 -1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.330 4.575 -0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.423 2.856 0.207 1.00 0.00 H new ATOM 18 N CYS A 3 -2.170 3.809 1.671 1.00 0.00 N ATOM 19 CA CYS A 3 -2.742 3.361 2.975 1.00 0.00 C ATOM 20 C CYS A 3 -4.167 2.834 2.783 1.00 0.00 C ATOM 21 O CYS A 3 -4.642 2.007 3.539 1.00 0.00 O ATOM 22 CB CYS A 3 -2.741 4.609 3.855 1.00 0.00 C ATOM 23 SG CYS A 3 -1.164 4.722 4.737 1.00 0.00 S ATOM 0 H CYS A 3 -1.881 4.787 1.636 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.167 2.548 3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.893 5.499 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.566 4.566 4.566 1.00 0.00 H new ATOM 28 N SER A 4 -4.857 3.303 1.779 1.00 0.00 N ATOM 29 CA SER A 4 -6.252 2.825 1.543 1.00 0.00 C ATOM 30 C SER A 4 -6.274 1.804 0.404 1.00 0.00 C ATOM 31 O SER A 4 -7.210 1.044 0.256 1.00 0.00 O ATOM 32 CB SER A 4 -7.038 4.076 1.157 1.00 0.00 C ATOM 33 OG SER A 4 -6.734 4.422 -0.188 1.00 0.00 O ATOM 0 H SER A 4 -4.517 3.996 1.112 1.00 0.00 H new ATOM 0 HA SER A 4 -6.675 2.333 2.419 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.108 3.896 1.266 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.784 4.900 1.824 1.00 0.00 H new ATOM 0 HG SER A 4 -7.237 5.224 -0.441 1.00 0.00 H new ATOM 39 N ASP A 5 -5.250 1.781 -0.404 1.00 0.00 N ATOM 40 CA ASP A 5 -5.213 0.808 -1.532 1.00 0.00 C ATOM 41 C ASP A 5 -4.947 -0.604 -1.002 1.00 0.00 C ATOM 42 O ASP A 5 -4.308 -0.773 0.017 1.00 0.00 O ATOM 43 CB ASP A 5 -4.055 1.278 -2.416 1.00 0.00 C ATOM 44 CG ASP A 5 -4.257 0.765 -3.842 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.018 1.381 -4.570 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.650 -0.238 -4.181 1.00 0.00 O ATOM 0 H ASP A 5 -4.438 2.394 -0.332 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.155 0.768 -2.079 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.002 2.367 -2.415 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.109 0.912 -2.018 1.00 0.00 H new ATOM 51 N PRO A 6 -5.446 -1.575 -1.718 1.00 0.00 N ATOM 52 CA PRO A 6 -5.258 -2.982 -1.322 1.00 0.00 C ATOM 53 C PRO A 6 -3.898 -3.471 -1.818 1.00 0.00 C ATOM 54 O PRO A 6 -3.324 -4.399 -1.286 1.00 0.00 O ATOM 55 CB PRO A 6 -6.395 -3.706 -2.032 1.00 0.00 C ATOM 56 CG PRO A 6 -6.745 -2.850 -3.212 1.00 0.00 C ATOM 57 CD PRO A 6 -6.223 -1.455 -2.953 1.00 0.00 C ATOM 0 HA PRO A 6 -5.274 -3.144 -0.244 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.088 -4.703 -2.348 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.253 -3.832 -1.371 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.305 -3.258 -4.122 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.825 -2.831 -3.361 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.604 -1.104 -3.778 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.039 -0.741 -2.840 1.00 0.00 H new ATOM 65 N ARG A 7 -3.379 -2.839 -2.834 1.00 0.00 N ATOM 66 CA ARG A 7 -2.050 -3.248 -3.368 1.00 0.00 C ATOM 67 C ARG A 7 -0.945 -2.635 -2.505 1.00 0.00 C ATOM 68 O ARG A 7 0.122 -3.193 -2.344 1.00 0.00 O ATOM 69 CB ARG A 7 -1.991 -2.686 -4.790 1.00 0.00 C ATOM 70 CG ARG A 7 -3.291 -2.996 -5.535 1.00 0.00 C ATOM 71 CD ARG A 7 -3.049 -4.124 -6.535 1.00 0.00 C ATOM 72 NE ARG A 7 -4.261 -4.979 -6.430 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.379 -6.048 -7.168 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.433 -6.375 -8.008 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.447 -6.793 -7.070 1.00 0.00 N ATOM 0 H ARG A 7 -3.819 -2.056 -3.318 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.914 -4.329 -3.361 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.831 -1.608 -4.757 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.145 -3.118 -5.325 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.068 -3.284 -4.827 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.646 -2.106 -6.054 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.922 -3.738 -7.546 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.146 -4.684 -6.292 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.004 -4.728 -5.778 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.599 -5.794 -8.088 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.529 -7.212 -8.583 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.188 -6.539 -6.417 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.540 -7.629 -7.647 1.00 0.00 H new ATOM 89 N CYS A 8 -1.208 -1.485 -1.943 1.00 0.00 N ATOM 90 CA CYS A 8 -0.191 -0.819 -1.078 1.00 0.00 C ATOM 91 C CYS A 8 -0.482 -1.132 0.391 1.00 0.00 C ATOM 92 O CYS A 8 -0.285 -0.314 1.268 1.00 0.00 O ATOM 93 CB CYS A 8 -0.376 0.672 -1.342 1.00 0.00 C ATOM 94 SG CYS A 8 1.069 1.326 -2.214 1.00 0.00 S ATOM 0 H CYS A 8 -2.086 -0.977 -2.046 1.00 0.00 H new ATOM 0 HA CYS A 8 0.825 -1.153 -1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.275 0.836 -1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.514 1.203 -0.400 1.00 0.00 H new ATOM 99 N ARG A 9 -0.964 -2.313 0.652 1.00 0.00 N ATOM 100 CA ARG A 9 -1.298 -2.717 2.051 1.00 0.00 C ATOM 101 C ARG A 9 -0.293 -2.144 3.057 1.00 0.00 C ATOM 102 O ARG A 9 -0.666 -1.686 4.120 1.00 0.00 O ATOM 103 CB ARG A 9 -1.224 -4.243 2.042 1.00 0.00 C ATOM 104 CG ARG A 9 0.084 -4.683 1.384 1.00 0.00 C ATOM 105 CD ARG A 9 0.058 -6.194 1.143 1.00 0.00 C ATOM 106 NE ARG A 9 1.486 -6.578 0.961 1.00 0.00 N ATOM 107 CZ ARG A 9 1.846 -7.829 1.058 1.00 0.00 C ATOM 108 NH1 ARG A 9 0.958 -8.750 1.322 1.00 0.00 N ATOM 109 NH2 ARG A 9 3.098 -8.160 0.893 1.00 0.00 N ATOM 0 H ARG A 9 -1.144 -3.028 -0.053 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.276 -2.343 2.353 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.279 -4.627 3.061 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.074 -4.656 1.499 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.222 -4.157 0.439 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.929 -4.421 2.021 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.388 -6.721 1.986 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.534 -6.443 0.262 1.00 0.00 H new ATOM 0 HE ARG A 9 2.184 -5.862 0.760 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.020 -8.493 1.453 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.243 -9.727 1.397 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.793 -7.442 0.689 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.381 -9.137 0.968 1.00 0.00 H new ATOM 123 N TYR A 10 0.973 -2.179 2.746 1.00 0.00 N ATOM 124 CA TYR A 10 1.981 -1.648 3.710 1.00 0.00 C ATOM 125 C TYR A 10 2.895 -0.619 3.041 1.00 0.00 C ATOM 126 O TYR A 10 3.560 0.155 3.703 1.00 0.00 O ATOM 127 CB TYR A 10 2.787 -2.873 4.144 1.00 0.00 C ATOM 128 CG TYR A 10 1.935 -3.743 5.035 1.00 0.00 C ATOM 129 CD1 TYR A 10 1.559 -3.288 6.304 1.00 0.00 C ATOM 130 CD2 TYR A 10 1.519 -5.005 4.592 1.00 0.00 C ATOM 131 CE1 TYR A 10 0.766 -4.095 7.130 1.00 0.00 C ATOM 132 CE2 TYR A 10 0.727 -5.811 5.417 1.00 0.00 C ATOM 133 CZ TYR A 10 0.350 -5.356 6.686 1.00 0.00 C ATOM 134 OH TYR A 10 -0.431 -6.150 7.500 1.00 0.00 O ATOM 0 H TYR A 10 1.352 -2.549 1.874 1.00 0.00 H new ATOM 0 HA TYR A 10 1.509 -1.139 4.550 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.112 -3.437 3.270 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.687 -2.561 4.674 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.880 -2.315 6.646 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.810 -5.356 3.613 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.476 -3.744 8.109 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.407 -6.784 5.075 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.632 -6.992 7.040 1.00 0.00 H new ATOM 144 N ARG A 11 2.943 -0.603 1.741 1.00 0.00 N ATOM 145 CA ARG A 11 3.827 0.380 1.047 1.00 0.00 C ATOM 146 C ARG A 11 3.162 1.759 0.987 1.00 0.00 C ATOM 147 O ARG A 11 2.929 2.300 -0.075 1.00 0.00 O ATOM 148 CB ARG A 11 4.018 -0.185 -0.362 1.00 0.00 C ATOM 149 CG ARG A 11 5.195 -1.163 -0.364 1.00 0.00 C ATOM 150 CD ARG A 11 4.673 -2.588 -0.567 1.00 0.00 C ATOM 151 NE ARG A 11 5.824 -3.342 -1.135 1.00 0.00 N ATOM 152 CZ ARG A 11 6.267 -3.062 -2.330 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.709 -2.112 -3.033 1.00 0.00 N ATOM 154 NH2 ARG A 11 7.270 -3.733 -2.826 1.00 0.00 N ATOM 0 H ARG A 11 2.413 -1.223 1.128 1.00 0.00 H new ATOM 0 HA ARG A 11 4.775 0.514 1.568 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.110 -0.692 -0.688 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.203 0.625 -1.068 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.896 -0.904 -1.158 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.740 -1.095 0.577 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.341 -3.025 0.375 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.819 -2.603 -1.244 1.00 0.00 H new ATOM 0 HE ARG A 11 6.268 -4.080 -0.588 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.924 -1.586 -2.648 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.058 -1.896 -3.967 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.707 -4.475 -2.280 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.617 -3.515 -3.760 1.00 0.00 H new ATOM 168 N CYS A 12 2.857 2.333 2.120 1.00 0.00 N ATOM 169 CA CYS A 12 2.212 3.681 2.121 1.00 0.00 C ATOM 170 C CYS A 12 3.276 4.779 2.168 1.00 0.00 C ATOM 171 O CYS A 12 2.999 5.910 2.511 1.00 0.00 O ATOM 172 CB CYS A 12 1.352 3.709 3.385 1.00 0.00 C ATOM 173 SG CYS A 12 0.188 5.096 3.285 1.00 0.00 S ATOM 0 H CYS A 12 3.025 1.930 3.042 1.00 0.00 H new ATOM 0 HA CYS A 12 1.620 3.855 1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.809 2.770 3.490 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.984 3.812 4.267 1.00 0.00 H new ATOM 178 N ARG A 13 4.490 4.453 1.825 1.00 0.00 N ATOM 179 CA ARG A 13 5.571 5.480 1.848 1.00 0.00 C ATOM 180 C ARG A 13 5.556 6.233 3.181 1.00 0.00 C ATOM 181 O ARG A 13 6.580 6.433 3.804 1.00 0.00 O ATOM 182 CB ARG A 13 5.245 6.427 0.693 1.00 0.00 C ATOM 183 CG ARG A 13 6.111 6.075 -0.518 1.00 0.00 C ATOM 184 CD ARG A 13 5.280 6.208 -1.798 1.00 0.00 C ATOM 185 NE ARG A 13 5.096 7.674 -1.991 1.00 0.00 N ATOM 186 CZ ARG A 13 4.265 8.117 -2.899 1.00 0.00 C ATOM 187 NH1 ARG A 13 3.586 7.276 -3.631 1.00 0.00 N ATOM 188 NH2 ARG A 13 4.115 9.401 -3.073 1.00 0.00 N ATOM 0 H ARG A 13 4.782 3.521 1.530 1.00 0.00 H new ATOM 0 HA ARG A 13 6.562 5.038 1.744 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.189 6.350 0.433 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.425 7.459 0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.977 6.736 -0.564 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.491 5.058 -0.423 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.793 5.760 -2.649 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.321 5.700 -1.700 1.00 0.00 H new ATOM 0 HE ARG A 13 5.619 8.333 -1.414 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.703 6.272 -3.495 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.938 7.623 -4.339 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.645 10.059 -2.501 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.467 9.748 -3.781 1.00 0.00 H new TER 202 ARG A 13