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+ -112:sc= 0.125 (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 -4.510 7.047 -2.311 1.00 0.00 N ATOM 2 CA GLY A 1 -3.314 6.865 -1.442 1.00 0.00 C ATOM 3 C GLY A 1 -3.015 5.373 -1.286 1.00 0.00 C ATOM 4 O GLY A 1 -3.813 4.529 -1.646 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.223 7.485 -3.210 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.946 6.122 -2.500 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.198 7.662 -1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.455 7.375 -1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.490 7.315 -0.465 1.00 0.00 H new ATOM 8 N CYS A 2 -1.871 5.041 -0.753 1.00 0.00 N ATOM 9 CA CYS A 2 -1.517 3.603 -0.572 1.00 0.00 C ATOM 10 C CYS A 2 -2.256 3.018 0.633 1.00 0.00 C ATOM 11 O CYS A 2 -2.822 1.944 0.567 1.00 0.00 O ATOM 12 CB CYS A 2 -0.010 3.597 -0.322 1.00 0.00 C ATOM 13 SG CYS A 2 0.867 3.429 -1.896 1.00 0.00 S ATOM 0 H CYS A 2 -1.165 5.704 -0.434 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.794 3.001 -1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.290 4.519 0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.255 2.775 0.343 1.00 0.00 H new ATOM 18 N CYS A 3 -2.250 3.713 1.735 1.00 0.00 N ATOM 19 CA CYS A 3 -2.944 3.198 2.950 1.00 0.00 C ATOM 20 C CYS A 3 -4.386 2.805 2.617 1.00 0.00 C ATOM 21 O CYS A 3 -4.937 1.890 3.195 1.00 0.00 O ATOM 22 CB CYS A 3 -2.914 4.362 3.938 1.00 0.00 C ATOM 23 SG CYS A 3 -1.399 4.274 4.926 1.00 0.00 S ATOM 0 H CYS A 3 -1.794 4.618 1.848 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.465 2.306 3.354 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.957 5.310 3.402 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.788 4.324 4.588 1.00 0.00 H new ATOM 28 N SER A 4 -5.002 3.486 1.690 1.00 0.00 N ATOM 29 CA SER A 4 -6.409 3.143 1.326 1.00 0.00 C ATOM 30 C SER A 4 -6.425 2.148 0.163 1.00 0.00 C ATOM 31 O SER A 4 -7.470 1.761 -0.323 1.00 0.00 O ATOM 32 CB SER A 4 -7.047 4.466 0.910 1.00 0.00 C ATOM 33 OG SER A 4 -8.392 4.502 1.368 1.00 0.00 O ATOM 0 H SER A 4 -4.595 4.263 1.169 1.00 0.00 H new ATOM 0 HA SER A 4 -6.947 2.676 2.151 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.486 5.301 1.328 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.017 4.573 -0.174 1.00 0.00 H new ATOM 0 HG SER A 4 -8.805 5.351 1.104 1.00 0.00 H new ATOM 39 N ASP A 5 -5.274 1.735 -0.290 1.00 0.00 N ATOM 40 CA ASP A 5 -5.220 0.768 -1.424 1.00 0.00 C ATOM 41 C ASP A 5 -4.950 -0.647 -0.900 1.00 0.00 C ATOM 42 O ASP A 5 -4.359 -0.817 0.148 1.00 0.00 O ATOM 43 CB ASP A 5 -4.053 1.251 -2.289 1.00 0.00 C ATOM 44 CG ASP A 5 -4.317 0.898 -3.754 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.460 0.986 -4.169 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.369 0.546 -4.437 1.00 0.00 O ATOM 0 H ASP A 5 -4.367 2.025 0.076 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.156 0.726 -1.981 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.929 2.329 -2.181 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.124 0.788 -1.955 1.00 0.00 H new ATOM 51 N PRO A 6 -5.393 -1.618 -1.655 1.00 0.00 N ATOM 52 CA PRO A 6 -5.195 -3.031 -1.267 1.00 0.00 C ATOM 53 C PRO A 6 -3.799 -3.480 -1.693 1.00 0.00 C ATOM 54 O PRO A 6 -3.176 -4.305 -1.056 1.00 0.00 O ATOM 55 CB PRO A 6 -6.269 -3.768 -2.058 1.00 0.00 C ATOM 56 CG PRO A 6 -6.562 -2.901 -3.245 1.00 0.00 C ATOM 57 CD PRO A 6 -6.110 -1.495 -2.924 1.00 0.00 C ATOM 0 HA PRO A 6 -5.271 -3.211 -0.195 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.920 -4.753 -2.369 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.164 -3.922 -1.455 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.043 -3.275 -4.127 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.628 -2.915 -3.473 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.464 -1.098 -3.707 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.958 -0.816 -2.836 1.00 0.00 H new ATOM 65 N ARG A 7 -3.304 -2.933 -2.769 1.00 0.00 N ATOM 66 CA ARG A 7 -1.944 -3.314 -3.247 1.00 0.00 C ATOM 67 C ARG A 7 -0.883 -2.650 -2.365 1.00 0.00 C ATOM 68 O ARG A 7 0.153 -3.220 -2.086 1.00 0.00 O ATOM 69 CB ARG A 7 -1.865 -2.784 -4.680 1.00 0.00 C ATOM 70 CG ARG A 7 -3.160 -3.122 -5.422 1.00 0.00 C ATOM 71 CD ARG A 7 -2.875 -3.237 -6.923 1.00 0.00 C ATOM 72 NE ARG A 7 -4.220 -3.303 -7.562 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.341 -3.157 -8.854 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.284 -2.954 -9.594 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.521 -3.214 -9.407 1.00 0.00 N ATOM 0 H ARG A 7 -3.784 -2.237 -3.340 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.770 -4.389 -3.205 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.709 -1.705 -4.672 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.012 -3.225 -5.196 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.573 -4.059 -5.047 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.907 -2.349 -5.241 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.307 -2.380 -7.285 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.287 -4.127 -7.147 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.048 -3.463 -6.988 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.361 -2.909 -9.163 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.382 -2.840 -10.603 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.347 -3.372 -8.830 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.617 -3.100 -10.416 1.00 0.00 H new ATOM 89 N CYS A 8 -1.142 -1.452 -1.918 1.00 0.00 N ATOM 90 CA CYS A 8 -0.158 -0.748 -1.047 1.00 0.00 C ATOM 91 C CYS A 8 -0.460 -1.057 0.422 1.00 0.00 C ATOM 92 O CYS A 8 -0.225 -0.250 1.301 1.00 0.00 O ATOM 93 CB CYS A 8 -0.375 0.735 -1.332 1.00 0.00 C ATOM 94 SG CYS A 8 1.106 1.435 -2.101 1.00 0.00 S ATOM 0 H CYS A 8 -1.994 -0.929 -2.119 1.00 0.00 H new ATOM 0 HA CYS A 8 0.870 -1.054 -1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.234 0.866 -1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.599 1.264 -0.406 1.00 0.00 H new ATOM 99 N ARG A 9 -0.993 -2.215 0.686 1.00 0.00 N ATOM 100 CA ARG A 9 -1.333 -2.589 2.089 1.00 0.00 C ATOM 101 C ARG A 9 -0.200 -2.218 3.052 1.00 0.00 C ATOM 102 O ARG A 9 -0.437 -1.885 4.195 1.00 0.00 O ATOM 103 CB ARG A 9 -1.535 -4.106 2.060 1.00 0.00 C ATOM 104 CG ARG A 9 -0.427 -4.760 1.230 1.00 0.00 C ATOM 105 CD ARG A 9 -1.043 -5.456 0.013 1.00 0.00 C ATOM 106 NE ARG A 9 -0.322 -6.754 -0.095 1.00 0.00 N ATOM 107 CZ ARG A 9 0.916 -6.784 -0.512 1.00 0.00 C ATOM 108 NH1 ARG A 9 1.530 -5.676 -0.829 1.00 0.00 N ATOM 109 NH2 ARG A 9 1.542 -7.925 -0.609 1.00 0.00 N ATOM 0 H ARG A 9 -1.210 -2.925 -0.013 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.219 -2.061 2.441 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.524 -4.503 3.075 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.510 -4.344 1.635 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.292 -4.007 0.906 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.119 -5.482 1.837 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.114 -5.609 0.146 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.917 -4.858 -0.890 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.795 -7.622 0.157 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.043 -4.783 -0.751 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.496 -5.704 -1.154 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.065 -8.791 -0.360 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.508 -7.950 -0.934 1.00 0.00 H new ATOM 123 N TYR A 10 1.026 -2.281 2.610 1.00 0.00 N ATOM 124 CA TYR A 10 2.155 -1.937 3.525 1.00 0.00 C ATOM 125 C TYR A 10 3.032 -0.839 2.921 1.00 0.00 C ATOM 126 O TYR A 10 3.713 -0.119 3.623 1.00 0.00 O ATOM 127 CB TYR A 10 2.954 -3.231 3.672 1.00 0.00 C ATOM 128 CG TYR A 10 2.269 -4.132 4.668 1.00 0.00 C ATOM 129 CD1 TYR A 10 2.099 -3.709 5.991 1.00 0.00 C ATOM 130 CD2 TYR A 10 1.808 -5.391 4.270 1.00 0.00 C ATOM 131 CE1 TYR A 10 1.463 -4.546 6.916 1.00 0.00 C ATOM 132 CE2 TYR A 10 1.174 -6.230 5.194 1.00 0.00 C ATOM 133 CZ TYR A 10 1.001 -5.807 6.519 1.00 0.00 C ATOM 134 OH TYR A 10 0.376 -6.634 7.430 1.00 0.00 O ATOM 0 H TYR A 10 1.295 -2.553 1.664 1.00 0.00 H new ATOM 0 HA TYR A 10 1.797 -1.559 4.483 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.036 -3.732 2.708 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.969 -3.009 4.003 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.458 -2.738 6.298 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.941 -5.716 3.249 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.329 -4.219 7.936 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.819 -7.202 4.886 1.00 0.00 H new ATOM 0 HH TYR A 10 0.117 -7.470 6.989 1.00 0.00 H new ATOM 144 N ARG A 11 3.031 -0.713 1.627 1.00 0.00 N ATOM 145 CA ARG A 11 3.876 0.333 0.981 1.00 0.00 C ATOM 146 C ARG A 11 3.217 1.711 1.078 1.00 0.00 C ATOM 147 O ARG A 11 3.149 2.445 0.113 1.00 0.00 O ATOM 148 CB ARG A 11 3.992 -0.106 -0.478 1.00 0.00 C ATOM 149 CG ARG A 11 5.287 -0.897 -0.669 1.00 0.00 C ATOM 150 CD ARG A 11 4.955 -2.352 -1.009 1.00 0.00 C ATOM 151 NE ARG A 11 5.919 -3.161 -0.211 1.00 0.00 N ATOM 152 CZ ARG A 11 5.998 -4.453 -0.389 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.236 -5.044 -1.269 1.00 0.00 N ATOM 154 NH2 ARG A 11 6.843 -5.155 0.316 1.00 0.00 N ATOM 0 H ARG A 11 2.483 -1.287 0.986 1.00 0.00 H new ATOM 0 HA ARG A 11 4.848 0.426 1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.134 -0.719 -0.754 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.985 0.765 -1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.882 -0.453 -1.467 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.889 -0.853 0.239 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.925 -2.594 -0.748 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.066 -2.544 -2.076 1.00 0.00 H new ATOM 0 HE ARG A 11 6.519 -2.705 0.476 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.575 -4.497 -1.821 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.301 -6.053 -1.405 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.439 -4.695 1.004 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.907 -6.164 0.179 1.00 0.00 H new ATOM 168 N CYS A 12 2.742 2.075 2.238 1.00 0.00 N ATOM 169 CA CYS A 12 2.103 3.411 2.390 1.00 0.00 C ATOM 170 C CYS A 12 3.139 4.448 2.818 1.00 0.00 C ATOM 171 O CYS A 12 3.664 4.408 3.913 1.00 0.00 O ATOM 172 CB CYS A 12 1.044 3.228 3.470 1.00 0.00 C ATOM 173 SG CYS A 12 0.074 4.750 3.627 1.00 0.00 S ATOM 0 H CYS A 12 2.769 1.506 3.084 1.00 0.00 H new ATOM 0 HA CYS A 12 1.669 3.767 1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.391 2.392 3.217 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.517 2.986 4.421 1.00 0.00 H new ATOM 178 N ARG A 13 3.430 5.377 1.958 1.00 0.00 N ATOM 179 CA ARG A 13 4.430 6.426 2.301 1.00 0.00 C ATOM 180 C ARG A 13 3.777 7.525 3.144 1.00 0.00 C ATOM 181 O ARG A 13 4.026 7.642 4.327 1.00 0.00 O ATOM 182 CB ARG A 13 4.889 6.986 0.955 1.00 0.00 C ATOM 183 CG ARG A 13 6.350 6.605 0.719 1.00 0.00 C ATOM 184 CD ARG A 13 6.534 6.153 -0.732 1.00 0.00 C ATOM 185 NE ARG A 13 7.883 6.652 -1.118 1.00 0.00 N ATOM 186 CZ ARG A 13 8.268 6.603 -2.365 1.00 0.00 C ATOM 187 NH1 ARG A 13 7.472 6.120 -3.281 1.00 0.00 N ATOM 188 NH2 ARG A 13 9.453 7.037 -2.698 1.00 0.00 N ATOM 0 H ARG A 13 3.019 5.458 1.028 1.00 0.00 H new ATOM 0 HA ARG A 13 5.261 6.030 2.885 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.265 6.592 0.153 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.778 8.070 0.943 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.997 7.456 0.930 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.643 5.805 1.400 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.474 5.068 -0.819 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.759 6.568 -1.377 1.00 0.00 H new ATOM 0 HE ARG A 13 8.507 7.033 -0.407 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.546 5.779 -3.024 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.777 6.084 -4.254 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.077 7.414 -1.985 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.755 6.999 -3.672 1.00 0.00 H new TER 202 ARG A 13