USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 7 SER OG : rot -164:sc= -1.66! USER MOD Set 1.2: A 9 TYR OH : rot -104:sc= 0.843 USER MOD Set 2.1: A 3 THR OG1 : rot -65:sc= -3.25! USER MOD Set 2.2: A 10 HIS : no HD1:sc= -5.55! C(o=-8.8!,f=-14!) USER MOD Single : A 1 CYS N :NH3+ 163:sc= 0.788 (180deg=0.205) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.021 -3.634 -5.252 1.00 0.00 N ATOM 2 CA CYS A 1 2.880 -2.753 -4.058 1.00 0.00 C ATOM 3 C CYS A 1 4.191 -2.753 -3.283 1.00 0.00 C ATOM 4 O CYS A 1 5.264 -2.883 -3.870 1.00 0.00 O ATOM 5 CB CYS A 1 1.731 -3.270 -3.187 1.00 0.00 C ATOM 6 SG CYS A 1 0.971 -4.678 -4.036 1.00 0.00 S ATOM 0 H1 CYS A 1 2.078 -3.872 -5.621 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.566 -3.139 -5.986 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.517 -4.507 -4.982 1.00 0.00 H new ATOM 0 HA CYS A 1 2.654 -1.731 -4.362 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.102 -3.571 -2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.995 -2.483 -3.021 1.00 0.00 H new ATOM 13 N CYS A 2 4.107 -2.593 -1.969 1.00 0.00 N ATOM 14 CA CYS A 2 5.304 -2.565 -1.147 1.00 0.00 C ATOM 15 C CYS A 2 5.395 -3.798 -0.255 1.00 0.00 C ATOM 16 O CYS A 2 6.433 -4.457 -0.199 1.00 0.00 O ATOM 17 CB CYS A 2 5.296 -1.309 -0.283 1.00 0.00 C ATOM 18 SG CYS A 2 5.975 0.085 -1.220 1.00 0.00 S ATOM 0 H CYS A 2 3.232 -2.482 -1.456 1.00 0.00 H new ATOM 0 HA CYS A 2 6.171 -2.560 -1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.279 -1.083 0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.885 -1.474 0.619 1.00 0.00 H new ATOM 23 N THR A 3 4.312 -4.101 0.453 1.00 0.00 N ATOM 24 CA THR A 3 4.307 -5.255 1.349 1.00 0.00 C ATOM 25 C THR A 3 2.923 -5.873 1.477 1.00 0.00 C ATOM 26 O THR A 3 2.577 -6.820 0.771 1.00 0.00 O ATOM 27 CB THR A 3 4.761 -4.832 2.743 1.00 0.00 C ATOM 28 OG1 THR A 3 3.816 -3.914 3.287 1.00 0.00 O ATOM 29 CG2 THR A 3 6.139 -4.173 2.664 1.00 0.00 C ATOM 0 H THR A 3 3.439 -3.574 0.427 1.00 0.00 H new ATOM 0 HA THR A 3 4.986 -5.992 0.920 1.00 0.00 H new ATOM 0 HB THR A 3 4.827 -5.710 3.385 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.809 -3.095 2.750 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.457 -3.874 3.663 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.858 -4.881 2.251 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.086 -3.294 2.021 1.00 0.00 H new ATOM 37 N ALA A 4 2.147 -5.331 2.407 1.00 0.00 N ATOM 38 CA ALA A 4 0.806 -5.825 2.666 1.00 0.00 C ATOM 39 C ALA A 4 -0.118 -4.658 2.987 1.00 0.00 C ATOM 40 O ALA A 4 -1.279 -4.625 2.572 1.00 0.00 O ATOM 41 CB ALA A 4 0.837 -6.794 3.850 1.00 0.00 C ATOM 0 H ALA A 4 2.427 -4.546 2.995 1.00 0.00 H new ATOM 0 HA ALA A 4 0.437 -6.344 1.782 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.170 -7.164 4.044 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.493 -7.632 3.617 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.210 -6.277 4.734 1.00 0.00 H new ATOM 47 N LEU A 5 0.413 -3.694 3.728 1.00 0.00 N ATOM 48 CA LEU A 5 -0.369 -2.525 4.100 1.00 0.00 C ATOM 49 C LEU A 5 -1.015 -1.903 2.868 1.00 0.00 C ATOM 50 O LEU A 5 -0.371 -1.148 2.140 1.00 0.00 O ATOM 51 CB LEU A 5 0.528 -1.493 4.786 1.00 0.00 C ATOM 52 CG LEU A 5 1.438 -2.196 5.794 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.114 -1.155 6.690 1.00 0.00 C ATOM 54 CD2 LEU A 5 0.604 -3.146 6.656 1.00 0.00 C ATOM 0 H LEU A 5 1.371 -3.698 4.079 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.153 -2.838 4.790 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.128 -0.967 4.044 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.082 -0.744 5.291 1.00 0.00 H new ATOM 0 HG LEU A 5 2.201 -2.762 5.260 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.762 -1.658 7.408 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.709 -0.478 6.077 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.353 -0.586 7.225 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.251 -3.648 7.375 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.159 -2.579 7.189 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.125 -3.889 6.019 1.00 0.00 H new ATOM 66 N CYS A 6 -2.291 -2.217 2.643 1.00 0.00 N ATOM 67 CA CYS A 6 -3.011 -1.666 1.497 1.00 0.00 C ATOM 68 C CYS A 6 -3.190 -0.169 1.689 1.00 0.00 C ATOM 69 O CYS A 6 -4.300 0.356 1.600 1.00 0.00 O ATOM 70 CB CYS A 6 -4.386 -2.330 1.366 1.00 0.00 C ATOM 71 SG CYS A 6 -4.184 -4.077 0.939 1.00 0.00 S ATOM 0 H CYS A 6 -2.841 -2.842 3.232 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.437 -1.858 0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.936 -2.236 2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.973 -1.824 0.599 1.00 0.00 H new ATOM 76 N SER A 7 -2.087 0.509 1.975 1.00 0.00 N ATOM 77 CA SER A 7 -2.123 1.947 2.206 1.00 0.00 C ATOM 78 C SER A 7 -1.835 2.727 0.934 1.00 0.00 C ATOM 79 O SER A 7 -1.760 2.165 -0.158 1.00 0.00 O ATOM 80 CB SER A 7 -1.104 2.324 3.280 1.00 0.00 C ATOM 81 OG SER A 7 -1.793 2.656 4.478 1.00 0.00 O ATOM 0 H SER A 7 -1.161 0.089 2.052 1.00 0.00 H new ATOM 0 HA SER A 7 -3.128 2.206 2.540 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.420 1.494 3.457 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.501 3.169 2.946 1.00 0.00 H new ATOM 0 HG SER A 7 -1.188 3.137 5.081 1.00 0.00 H new ATOM 87 N ARG A 8 -1.650 4.032 1.101 1.00 0.00 N ATOM 88 CA ARG A 8 -1.338 4.904 -0.018 1.00 0.00 C ATOM 89 C ARG A 8 0.140 5.268 0.029 1.00 0.00 C ATOM 90 O ARG A 8 0.628 6.059 -0.778 1.00 0.00 O ATOM 91 CB ARG A 8 -2.188 6.174 0.045 1.00 0.00 C ATOM 92 CG ARG A 8 -3.649 5.823 -0.236 1.00 0.00 C ATOM 93 CD ARG A 8 -4.008 6.234 -1.663 1.00 0.00 C ATOM 94 NE ARG A 8 -5.382 5.848 -1.964 1.00 0.00 N ATOM 95 CZ ARG A 8 -6.376 6.732 -1.925 1.00 0.00 C ATOM 96 NH1 ARG A 8 -7.595 6.354 -2.199 1.00 0.00 N ATOM 97 NH2 ARG A 8 -6.137 7.975 -1.606 1.00 0.00 N ATOM 0 H ARG A 8 -1.711 4.506 2.002 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.559 4.385 -0.950 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.097 6.637 1.027 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.830 6.900 -0.685 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.809 4.753 -0.104 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.299 6.333 0.475 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.891 7.311 -1.780 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.326 5.760 -2.369 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.585 4.879 -2.210 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.785 5.382 -2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.358 7.031 -2.169 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.186 8.271 -1.386 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.901 8.650 -1.577 1.00 0.00 H new ATOM 111 N TYR A 9 0.853 4.658 0.978 1.00 0.00 N ATOM 112 CA TYR A 9 2.282 4.895 1.123 1.00 0.00 C ATOM 113 C TYR A 9 3.036 3.639 0.722 1.00 0.00 C ATOM 114 O TYR A 9 3.971 3.693 -0.076 1.00 0.00 O ATOM 115 CB TYR A 9 2.638 5.291 2.562 1.00 0.00 C ATOM 116 CG TYR A 9 1.872 4.446 3.553 1.00 0.00 C ATOM 117 CD1 TYR A 9 2.320 3.157 3.870 1.00 0.00 C ATOM 118 CD2 TYR A 9 0.722 4.957 4.168 1.00 0.00 C ATOM 119 CE1 TYR A 9 1.617 2.380 4.799 1.00 0.00 C ATOM 120 CE2 TYR A 9 0.018 4.179 5.095 1.00 0.00 C ATOM 121 CZ TYR A 9 0.467 2.891 5.411 1.00 0.00 C ATOM 122 OH TYR A 9 -0.225 2.124 6.327 1.00 0.00 O ATOM 0 H TYR A 9 0.462 4.000 1.652 1.00 0.00 H new ATOM 0 HA TYR A 9 2.568 5.722 0.474 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.709 5.169 2.724 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.409 6.345 2.722 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.208 2.763 3.398 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.378 5.952 3.927 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.962 1.386 5.043 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.871 4.572 5.566 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.042 1.777 5.912 1.00 0.00 H new ATOM 132 N HIS A 10 2.595 2.501 1.246 1.00 0.00 N ATOM 133 CA HIS A 10 3.215 1.236 0.891 1.00 0.00 C ATOM 134 C HIS A 10 3.025 1.032 -0.603 1.00 0.00 C ATOM 135 O HIS A 10 2.155 0.275 -1.029 1.00 0.00 O ATOM 136 CB HIS A 10 2.574 0.077 1.669 1.00 0.00 C ATOM 137 CG HIS A 10 3.500 -0.359 2.770 1.00 0.00 C ATOM 138 ND1 HIS A 10 3.429 -1.621 3.339 1.00 0.00 N ATOM 139 CD2 HIS A 10 4.520 0.289 3.424 1.00 0.00 C ATOM 140 CE1 HIS A 10 4.380 -1.692 4.289 1.00 0.00 C ATOM 141 NE2 HIS A 10 5.073 -0.555 4.381 1.00 0.00 N ATOM 0 H HIS A 10 1.822 2.431 1.908 1.00 0.00 H new ATOM 0 HA HIS A 10 4.275 1.256 1.145 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.617 0.390 2.087 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.371 -0.758 0.998 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.843 1.300 3.225 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.560 -2.563 4.902 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.843 -0.349 5.017 1.00 0.00 H new ATOM 149 N CYS A 11 3.819 1.761 -1.385 1.00 0.00 N ATOM 150 CA CYS A 11 3.726 1.713 -2.839 1.00 0.00 C ATOM 151 C CYS A 11 2.414 2.352 -3.293 1.00 0.00 C ATOM 152 O CYS A 11 2.420 3.396 -3.944 1.00 0.00 O ATOM 153 CB CYS A 11 3.822 0.271 -3.347 1.00 0.00 C ATOM 154 SG CYS A 11 5.519 -0.333 -3.143 1.00 0.00 S ATOM 0 H CYS A 11 4.537 2.394 -1.032 1.00 0.00 H new ATOM 0 HA CYS A 11 4.561 2.273 -3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.130 -0.366 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.532 0.224 -4.397 1.00 0.00 H new ATOM 159 N LEU A 12 1.300 1.735 -2.907 1.00 0.00 N ATOM 160 CA LEU A 12 -0.031 2.251 -3.238 1.00 0.00 C ATOM 161 C LEU A 12 -1.056 1.122 -3.328 1.00 0.00 C ATOM 162 O LEU A 12 -2.074 1.158 -2.636 1.00 0.00 O ATOM 163 CB LEU A 12 -0.021 3.066 -4.542 1.00 0.00 C ATOM 164 CG LEU A 12 -1.346 2.881 -5.304 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.547 3.072 -4.370 1.00 0.00 C ATOM 166 CD2 LEU A 12 -1.419 3.907 -6.434 1.00 0.00 C ATOM 0 H LEU A 12 1.290 0.873 -2.362 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.321 2.919 -2.427 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.131 4.122 -4.317 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.813 2.750 -5.169 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.379 1.869 -5.707 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.471 2.936 -4.933 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.502 2.339 -3.564 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.524 4.077 -3.948 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.355 3.782 -6.979 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.374 4.913 -6.016 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.581 3.759 -7.115 1.00 0.00 H new ATOM 178 N PRO A 13 -0.834 0.130 -4.156 1.00 0.00 N ATOM 179 CA PRO A 13 -1.801 -0.986 -4.302 1.00 0.00 C ATOM 180 C PRO A 13 -2.244 -1.524 -2.950 1.00 0.00 C ATOM 181 O PRO A 13 -1.900 -0.966 -1.901 1.00 0.00 O ATOM 182 CB PRO A 13 -1.046 -2.056 -5.085 1.00 0.00 C ATOM 183 CG PRO A 13 0.082 -1.360 -5.768 1.00 0.00 C ATOM 184 CD PRO A 13 0.343 -0.044 -5.025 1.00 0.00 C ATOM 0 HA PRO A 13 -2.712 -0.663 -4.807 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.675 -2.836 -4.419 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.700 -2.540 -5.810 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.975 -1.985 -5.763 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.165 -1.166 -6.812 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.263 -0.093 -4.442 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.450 0.789 -5.720 1.00 0.00 H new ATOM 192 N CYS A 14 -3.008 -2.609 -2.987 1.00 0.00 N ATOM 193 CA CYS A 14 -3.501 -3.225 -1.761 1.00 0.00 C ATOM 194 C CYS A 14 -2.469 -4.192 -1.185 1.00 0.00 C ATOM 195 O CYS A 14 -2.714 -5.394 -1.092 1.00 0.00 O ATOM 196 CB CYS A 14 -4.811 -3.965 -2.030 1.00 0.00 C ATOM 197 SG CYS A 14 -5.602 -4.413 -0.461 1.00 0.00 S ATOM 0 H CYS A 14 -3.298 -3.078 -3.845 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.680 -2.434 -1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.480 -3.336 -2.618 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.618 -4.862 -2.619 1.00 0.00 H new ATOM 202 N CYS A 15 -1.319 -3.653 -0.791 1.00 0.00 N ATOM 203 CA CYS A 15 -0.257 -4.462 -0.216 1.00 0.00 C ATOM 204 C CYS A 15 0.893 -3.570 0.246 1.00 0.00 C ATOM 205 O CYS A 15 2.027 -4.010 0.185 1.00 0.00 O ATOM 206 CB CYS A 15 0.258 -5.497 -1.222 1.00 0.00 C ATOM 207 SG CYS A 15 -0.539 -5.241 -2.823 1.00 0.00 S ATOM 208 OXT CYS A 15 0.619 -2.453 0.653 1.00 0.00 O ATOM 0 H CYS A 15 -1.102 -2.659 -0.861 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.667 -4.995 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.340 -5.410 -1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.052 -6.504 -0.860 1.00 0.00 H new