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 -152:sc= 0.783! USER MOD Set 1.2: A 9 TYR OH : rot -101:sc= 0.955 USER MOD Single : A 1 CYS N :NH3+ 156:sc= -1.19! (180deg=-2.23!) USER MOD Single : A 3 THR OG1 : rot 107:sc= -0.648! USER MOD Single : A 10 HIS : no HD1:sc= -4.26 K(o=-4.3,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.950 -3.753 -5.036 1.00 0.00 N ATOM 2 CA CYS A 1 2.054 -3.079 -3.710 1.00 0.00 C ATOM 3 C CYS A 1 3.437 -3.334 -3.119 1.00 0.00 C ATOM 4 O CYS A 1 4.233 -4.085 -3.682 1.00 0.00 O ATOM 5 CB CYS A 1 0.972 -3.631 -2.778 1.00 0.00 C ATOM 6 SG CYS A 1 0.156 -5.038 -3.577 1.00 0.00 S ATOM 0 H1 CYS A 1 0.950 -3.938 -5.254 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.357 -3.139 -5.770 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.471 -4.653 -5.010 1.00 0.00 H new ATOM 0 HA CYS A 1 1.911 -2.005 -3.827 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.415 -3.942 -1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.242 -2.854 -2.549 1.00 0.00 H new ATOM 13 N CYS A 2 3.718 -2.699 -1.986 1.00 0.00 N ATOM 14 CA CYS A 2 5.011 -2.862 -1.333 1.00 0.00 C ATOM 15 C CYS A 2 5.051 -4.162 -0.535 1.00 0.00 C ATOM 16 O CYS A 2 5.580 -5.172 -0.995 1.00 0.00 O ATOM 17 CB CYS A 2 5.272 -1.684 -0.393 1.00 0.00 C ATOM 18 SG CYS A 2 6.052 -0.328 -1.305 1.00 0.00 S ATOM 0 H CYS A 2 3.074 -2.072 -1.504 1.00 0.00 H new ATOM 0 HA CYS A 2 5.782 -2.896 -2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.335 -1.345 0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.916 -1.999 0.428 1.00 0.00 H new ATOM 23 N THR A 3 4.490 -4.118 0.668 1.00 0.00 N ATOM 24 CA THR A 3 4.464 -5.289 1.537 1.00 0.00 C ATOM 25 C THR A 3 3.069 -5.890 1.586 1.00 0.00 C ATOM 26 O THR A 3 2.807 -6.942 1.003 1.00 0.00 O ATOM 27 CB THR A 3 4.876 -4.886 2.953 1.00 0.00 C ATOM 28 OG1 THR A 3 3.776 -4.245 3.596 1.00 0.00 O ATOM 29 CG2 THR A 3 6.066 -3.930 2.884 1.00 0.00 C ATOM 0 H THR A 3 4.049 -3.288 1.063 1.00 0.00 H new ATOM 0 HA THR A 3 5.159 -6.028 1.138 1.00 0.00 H new ATOM 0 HB THR A 3 5.162 -5.771 3.521 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.394 -4.847 4.268 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.360 -3.642 3.893 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.902 -4.425 2.389 1.00 0.00 H new ATOM 0 HG23 THR A 3 5.786 -3.040 2.320 1.00 0.00 H new ATOM 37 N ALA A 4 2.182 -5.207 2.295 1.00 0.00 N ATOM 38 CA ALA A 4 0.809 -5.660 2.437 1.00 0.00 C ATOM 39 C ALA A 4 -0.084 -4.476 2.748 1.00 0.00 C ATOM 40 O ALA A 4 -1.202 -4.372 2.237 1.00 0.00 O ATOM 41 CB ALA A 4 0.711 -6.693 3.562 1.00 0.00 C ATOM 0 H ALA A 4 2.391 -4.335 2.781 1.00 0.00 H new ATOM 0 HA ALA A 4 0.486 -6.123 1.504 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.322 -7.027 3.661 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.347 -7.547 3.329 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.038 -6.242 4.499 1.00 0.00 H new ATOM 47 N LEU A 5 0.428 -3.577 3.581 1.00 0.00 N ATOM 48 CA LEU A 5 -0.320 -2.387 3.956 1.00 0.00 C ATOM 49 C LEU A 5 -0.954 -1.755 2.723 1.00 0.00 C ATOM 50 O LEU A 5 -0.307 -0.991 2.007 1.00 0.00 O ATOM 51 CB LEU A 5 0.607 -1.372 4.632 1.00 0.00 C ATOM 52 CG LEU A 5 1.558 -2.094 5.587 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.302 -1.066 6.443 1.00 0.00 C ATOM 54 CD2 LEU A 5 0.755 -3.029 6.495 1.00 0.00 C ATOM 0 H LEU A 5 1.352 -3.650 4.006 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.105 -2.677 4.655 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.177 -0.828 3.879 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.018 -0.636 5.179 1.00 0.00 H new ATOM 0 HG LEU A 5 2.278 -2.675 5.011 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.980 -1.581 7.124 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.874 -0.400 5.797 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.583 -0.484 7.019 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.432 -3.544 7.176 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.035 -2.447 7.070 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.226 -3.762 5.886 1.00 0.00 H new ATOM 66 N CYS A 6 -2.221 -2.074 2.481 1.00 0.00 N ATOM 67 CA CYS A 6 -2.926 -1.521 1.332 1.00 0.00 C ATOM 68 C CYS A 6 -3.152 -0.031 1.542 1.00 0.00 C ATOM 69 O CYS A 6 -4.237 0.491 1.283 1.00 0.00 O ATOM 70 CB CYS A 6 -4.273 -2.224 1.145 1.00 0.00 C ATOM 71 SG CYS A 6 -4.026 -4.017 1.095 1.00 0.00 S ATOM 0 H CYS A 6 -2.775 -2.706 3.059 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.321 -1.677 0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.946 -1.963 1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.745 -1.887 0.222 1.00 0.00 H new ATOM 76 N SER A 7 -2.117 0.643 2.025 1.00 0.00 N ATOM 77 CA SER A 7 -2.197 2.073 2.287 1.00 0.00 C ATOM 78 C SER A 7 -1.773 2.880 1.069 1.00 0.00 C ATOM 79 O SER A 7 -1.517 2.328 -0.002 1.00 0.00 O ATOM 80 CB SER A 7 -1.304 2.426 3.473 1.00 0.00 C ATOM 81 OG SER A 7 -2.117 2.685 4.610 1.00 0.00 O ATOM 0 H SER A 7 -1.213 0.223 2.243 1.00 0.00 H new ATOM 0 HA SER A 7 -3.233 2.322 2.516 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.616 1.607 3.682 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.697 3.300 3.239 1.00 0.00 H new ATOM 0 HG SER A 7 -1.652 3.305 5.210 1.00 0.00 H new ATOM 87 N ARG A 8 -1.697 4.194 1.248 1.00 0.00 N ATOM 88 CA ARG A 8 -1.298 5.083 0.167 1.00 0.00 C ATOM 89 C ARG A 8 0.130 5.564 0.387 1.00 0.00 C ATOM 90 O ARG A 8 0.546 6.581 -0.171 1.00 0.00 O ATOM 91 CB ARG A 8 -2.240 6.284 0.098 1.00 0.00 C ATOM 92 CG ARG A 8 -3.623 5.825 -0.374 1.00 0.00 C ATOM 93 CD ARG A 8 -3.832 6.248 -1.828 1.00 0.00 C ATOM 94 NE ARG A 8 -4.333 7.617 -1.891 1.00 0.00 N ATOM 95 CZ ARG A 8 -4.537 8.220 -3.056 1.00 0.00 C ATOM 96 NH1 ARG A 8 -4.987 9.445 -3.088 1.00 0.00 N ATOM 97 NH2 ARG A 8 -4.288 7.588 -4.170 1.00 0.00 N ATOM 0 H ARG A 8 -1.906 4.664 2.129 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.351 4.535 -0.773 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.317 6.756 1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.841 7.033 -0.586 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.709 4.742 -0.283 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.397 6.260 0.257 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.892 6.172 -2.374 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.538 5.573 -2.312 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.530 8.119 -1.025 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.182 9.940 -2.218 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.143 9.908 -3.983 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.937 6.631 -4.146 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.445 8.051 -5.065 1.00 0.00 H new ATOM 111 N TYR A 9 0.882 4.817 1.189 1.00 0.00 N ATOM 112 CA TYR A 9 2.269 5.170 1.459 1.00 0.00 C ATOM 113 C TYR A 9 3.174 4.002 1.098 1.00 0.00 C ATOM 114 O TYR A 9 4.296 4.194 0.629 1.00 0.00 O ATOM 115 CB TYR A 9 2.471 5.570 2.927 1.00 0.00 C ATOM 116 CG TYR A 9 1.681 4.667 3.846 1.00 0.00 C ATOM 117 CD1 TYR A 9 2.087 3.342 4.050 1.00 0.00 C ATOM 118 CD2 TYR A 9 0.552 5.162 4.512 1.00 0.00 C ATOM 119 CE1 TYR A 9 1.365 2.514 4.918 1.00 0.00 C ATOM 120 CE2 TYR A 9 -0.171 4.334 5.378 1.00 0.00 C ATOM 121 CZ TYR A 9 0.236 3.010 5.583 1.00 0.00 C ATOM 122 OH TYR A 9 -0.476 2.192 6.438 1.00 0.00 O ATOM 0 H TYR A 9 0.557 3.972 1.659 1.00 0.00 H new ATOM 0 HA TYR A 9 2.529 6.032 0.845 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.530 5.517 3.180 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.160 6.605 3.072 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.957 2.959 3.538 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.239 6.184 4.357 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.679 1.493 5.075 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.043 4.716 5.888 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.278 1.862 5.982 1.00 0.00 H new ATOM 132 N HIS A 10 2.666 2.788 1.284 1.00 0.00 N ATOM 133 CA HIS A 10 3.430 1.599 0.932 1.00 0.00 C ATOM 134 C HIS A 10 3.112 1.231 -0.511 1.00 0.00 C ATOM 135 O HIS A 10 2.152 0.510 -0.779 1.00 0.00 O ATOM 136 CB HIS A 10 3.084 0.434 1.869 1.00 0.00 C ATOM 137 CG HIS A 10 4.273 0.125 2.737 1.00 0.00 C ATOM 138 ND1 HIS A 10 5.347 -0.625 2.283 1.00 0.00 N ATOM 139 CD2 HIS A 10 4.580 0.473 4.030 1.00 0.00 C ATOM 140 CE1 HIS A 10 6.241 -0.703 3.286 1.00 0.00 C ATOM 141 NE2 HIS A 10 5.823 -0.051 4.375 1.00 0.00 N ATOM 0 H HIS A 10 1.741 2.604 1.671 1.00 0.00 H new ATOM 0 HA HIS A 10 4.495 1.804 1.038 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.225 0.693 2.488 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.805 -0.445 1.288 1.00 0.00 H new ATOM 0 HD2 HIS A 10 3.952 1.064 4.681 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.182 -1.229 3.219 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.310 0.043 5.267 1.00 0.00 H new ATOM 149 N CYS A 11 3.903 1.771 -1.438 1.00 0.00 N ATOM 150 CA CYS A 11 3.680 1.536 -2.859 1.00 0.00 C ATOM 151 C CYS A 11 2.343 2.157 -3.268 1.00 0.00 C ATOM 152 O CYS A 11 2.313 3.186 -3.943 1.00 0.00 O ATOM 153 CB CYS A 11 3.696 0.034 -3.173 1.00 0.00 C ATOM 154 SG CYS A 11 5.405 -0.564 -3.203 1.00 0.00 S ATOM 0 H CYS A 11 4.700 2.372 -1.229 1.00 0.00 H new ATOM 0 HA CYS A 11 4.484 2.002 -3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.123 -0.511 -2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.219 -0.151 -4.135 1.00 0.00 H new ATOM 159 N LEU A 12 1.253 1.546 -2.808 1.00 0.00 N ATOM 160 CA LEU A 12 -0.105 2.038 -3.074 1.00 0.00 C ATOM 161 C LEU A 12 -1.098 0.882 -3.200 1.00 0.00 C ATOM 162 O LEU A 12 -2.057 0.811 -2.433 1.00 0.00 O ATOM 163 CB LEU A 12 -0.170 2.932 -4.324 1.00 0.00 C ATOM 164 CG LEU A 12 -1.549 2.812 -5.003 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.685 2.897 -3.974 1.00 0.00 C ATOM 166 CD2 LEU A 12 -1.705 3.945 -6.018 1.00 0.00 C ATOM 0 H LEU A 12 1.282 0.698 -2.242 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.385 2.650 -2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.016 3.969 -4.046 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.613 2.644 -5.025 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.607 1.843 -5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.645 2.809 -4.483 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.582 2.088 -3.251 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.636 3.855 -3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.678 3.868 -6.503 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.630 4.905 -5.507 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.918 3.872 -6.769 1.00 0.00 H new ATOM 178 N PRO A 13 -0.910 -0.020 -4.135 1.00 0.00 N ATOM 179 CA PRO A 13 -1.848 -1.155 -4.309 1.00 0.00 C ATOM 180 C PRO A 13 -2.189 -1.813 -2.983 1.00 0.00 C ATOM 181 O PRO A 13 -1.765 -1.352 -1.916 1.00 0.00 O ATOM 182 CB PRO A 13 -1.103 -2.141 -5.206 1.00 0.00 C ATOM 183 CG PRO A 13 -0.030 -1.366 -5.891 1.00 0.00 C ATOM 184 CD PRO A 13 0.198 -0.072 -5.105 1.00 0.00 C ATOM 0 HA PRO A 13 -2.795 -0.824 -4.735 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.678 -2.955 -4.618 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.779 -2.592 -5.932 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.890 -1.949 -5.939 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.319 -1.142 -6.918 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.165 -0.080 -4.601 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.189 0.797 -5.763 1.00 0.00 H new ATOM 192 N CYS A 14 -2.947 -2.897 -3.068 1.00 0.00 N ATOM 193 CA CYS A 14 -3.343 -3.639 -1.878 1.00 0.00 C ATOM 194 C CYS A 14 -2.743 -5.041 -1.900 1.00 0.00 C ATOM 195 O CYS A 14 -3.081 -5.854 -2.761 1.00 0.00 O ATOM 196 CB CYS A 14 -4.867 -3.730 -1.797 1.00 0.00 C ATOM 197 SG CYS A 14 -5.331 -4.653 -0.311 1.00 0.00 S ATOM 0 H CYS A 14 -3.299 -3.282 -3.945 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.969 -3.110 -1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.302 -2.731 -1.769 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.261 -4.225 -2.685 1.00 0.00 H new ATOM 202 N CYS A 15 -1.848 -5.318 -0.954 1.00 0.00 N ATOM 203 CA CYS A 15 -1.209 -6.630 -0.890 1.00 0.00 C ATOM 204 C CYS A 15 -1.615 -7.368 0.382 1.00 0.00 C ATOM 205 O CYS A 15 -2.075 -6.715 1.303 1.00 0.00 O ATOM 206 CB CYS A 15 0.314 -6.474 -0.927 1.00 0.00 C ATOM 207 SG CYS A 15 0.902 -6.655 -2.627 1.00 0.00 S ATOM 208 OXT CYS A 15 -1.459 -8.578 0.415 1.00 0.00 O ATOM 0 H CYS A 15 -1.552 -4.662 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.536 -7.211 -1.752 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.599 -5.498 -0.535 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.782 -7.223 -0.288 1.00 0.00 H new