USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 87 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 5 HIS :FLIP no HD1:sc= -0.244 F(o=-1.2,f=-0.24) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -120:sc=-0.00185 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.527 2.336 -0.588 1.00 0.00 N ATOM 11 CA ARG A 2 -4.049 2.796 -1.859 1.00 0.00 C ATOM 12 C ARG A 2 -2.808 3.527 -1.482 1.00 0.00 C ATOM 13 O ARG A 2 -2.876 4.571 -0.839 1.00 0.00 O ATOM 14 CB ARG A 2 -5.023 3.754 -2.575 1.00 0.00 C ATOM 15 CG ARG A 2 -6.289 3.019 -3.049 1.00 0.00 C ATOM 16 CD ARG A 2 -7.312 3.915 -3.756 1.00 0.00 C ATOM 17 NE ARG A 2 -6.707 4.452 -5.021 1.00 0.00 N ATOM 18 CZ ARG A 2 -7.385 5.295 -5.858 1.00 0.00 C ATOM 19 NH1 ARG A 2 -8.645 5.719 -5.554 1.00 0.00 N ATOM 20 NH2 ARG A 2 -6.791 5.715 -7.014 1.00 0.00 N ATOM 0 HA ARG A 2 -3.912 1.974 -2.561 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.302 4.563 -1.900 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.524 4.210 -3.430 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.997 2.217 -3.727 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.767 2.551 -2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.215 3.348 -3.983 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.607 4.736 -3.103 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.755 4.178 -5.265 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.094 5.407 -4.693 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.138 6.348 -6.188 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.849 5.400 -7.247 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.289 6.344 -7.644 1.00 0.00 H new ATOM 34 N CYS A 3 -1.637 2.957 -1.816 1.00 0.00 N ATOM 35 CA CYS A 3 -0.369 3.538 -1.499 1.00 0.00 C ATOM 36 C CYS A 3 0.477 2.645 -2.340 1.00 0.00 C ATOM 37 O CYS A 3 0.015 1.558 -2.690 1.00 0.00 O ATOM 38 CB CYS A 3 -0.006 3.430 0.008 1.00 0.00 C ATOM 39 SG CYS A 3 1.644 4.055 0.447 1.00 0.00 S ATOM 0 H CYS A 3 -1.569 2.072 -2.318 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.284 4.609 -1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.751 3.977 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.074 2.385 0.309 1.00 0.00 H new ATOM 44 N CYS A 4 1.700 3.061 -2.721 1.00 0.00 N ATOM 45 CA CYS A 4 2.497 2.271 -3.619 1.00 0.00 C ATOM 46 C CYS A 4 3.918 2.643 -3.338 1.00 0.00 C ATOM 47 O CYS A 4 4.653 3.049 -4.234 1.00 0.00 O ATOM 48 CB CYS A 4 2.154 2.546 -5.111 1.00 0.00 C ATOM 49 SG CYS A 4 2.905 1.406 -6.327 1.00 0.00 S ATOM 0 H CYS A 4 2.135 3.931 -2.414 1.00 0.00 H new ATOM 0 HA CYS A 4 2.306 1.210 -3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.071 2.508 -5.227 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.466 3.562 -5.354 1.00 0.00 H new ATOM 54 N HIS A 5 4.362 2.516 -2.073 1.00 0.00 N ATOM 55 CA HIS A 5 5.755 2.621 -1.764 1.00 0.00 C ATOM 56 C HIS A 5 5.777 2.023 -0.388 1.00 0.00 C ATOM 57 O HIS A 5 4.729 2.083 0.259 1.00 0.00 O ATOM 58 CB HIS A 5 6.316 4.067 -1.728 1.00 0.00 C ATOM 59 CG HIS A 5 5.326 5.097 -1.251 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.923 5.410 0.001 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 4.634 5.912 -2.110 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 4.005 6.420 -0.109 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 3.843 6.699 -1.394 1.00 0.00 N flip ATOM 0 H HIS A 5 3.760 2.342 -1.269 1.00 0.00 H new ATOM 0 HA HIS A 5 6.378 2.141 -2.519 1.00 0.00 H new ATOM 0 HB2 HIS A 5 7.191 4.090 -1.078 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.655 4.339 -2.728 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.719 5.913 -3.187 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.499 6.906 0.712 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.211 7.405 -1.772 1.00 0.00 H new ATOM 71 N PRO A 6 6.882 1.464 0.119 1.00 0.00 N ATOM 72 CA PRO A 6 6.915 0.796 1.417 1.00 0.00 C ATOM 73 C PRO A 6 6.810 1.708 2.610 1.00 0.00 C ATOM 74 O PRO A 6 6.915 1.216 3.731 1.00 0.00 O ATOM 75 CB PRO A 6 8.286 0.105 1.464 1.00 0.00 C ATOM 76 CG PRO A 6 8.601 -0.184 -0.002 1.00 0.00 C ATOM 77 CD PRO A 6 8.014 1.036 -0.715 1.00 0.00 C ATOM 0 HA PRO A 6 6.052 0.134 1.488 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.042 0.747 1.916 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.252 -0.811 2.054 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.673 -0.278 -0.176 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.140 -1.112 -0.340 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.755 1.830 -0.811 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.686 0.783 -1.723 1.00 0.00 H new ATOM 85 N ALA A 7 6.580 3.029 2.440 1.00 0.00 N ATOM 86 CA ALA A 7 6.453 3.941 3.561 1.00 0.00 C ATOM 87 C ALA A 7 5.117 3.745 4.230 1.00 0.00 C ATOM 88 O ALA A 7 4.871 4.260 5.316 1.00 0.00 O ATOM 89 CB ALA A 7 6.592 5.428 3.174 1.00 0.00 C ATOM 0 H ALA A 7 6.481 3.473 1.527 1.00 0.00 H new ATOM 0 HA ALA A 7 7.276 3.703 4.234 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.486 6.047 4.065 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.572 5.598 2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.816 5.691 2.455 1.00 0.00 H new ATOM 95 N CYS A 8 4.235 2.955 3.589 1.00 0.00 N ATOM 96 CA CYS A 8 2.973 2.550 4.145 1.00 0.00 C ATOM 97 C CYS A 8 3.110 1.163 4.716 1.00 0.00 C ATOM 98 O CYS A 8 2.115 0.506 5.015 1.00 0.00 O ATOM 99 CB CYS A 8 1.881 2.535 3.061 1.00 0.00 C ATOM 100 SG CYS A 8 1.541 4.218 2.461 1.00 0.00 S ATOM 0 H CYS A 8 4.403 2.585 2.654 1.00 0.00 H new ATOM 0 HA CYS A 8 2.690 3.259 4.923 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.197 1.905 2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.968 2.097 3.464 1.00 0.00 H new ATOM 105 N GLY A 9 4.348 0.658 4.900 1.00 0.00 N ATOM 106 CA GLY A 9 4.585 -0.560 5.635 1.00 0.00 C ATOM 107 C GLY A 9 4.250 -1.722 4.760 1.00 0.00 C ATOM 108 O GLY A 9 4.944 -1.984 3.783 1.00 0.00 O ATOM 0 H GLY A 9 5.195 1.096 4.537 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.627 -0.613 5.951 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.976 -0.580 6.539 1.00 0.00 H new ATOM 112 N LYS A 10 3.148 -2.431 5.077 1.00 0.00 N ATOM 113 CA LYS A 10 2.671 -3.540 4.287 1.00 0.00 C ATOM 114 C LYS A 10 1.270 -3.219 3.877 1.00 0.00 C ATOM 115 O LYS A 10 0.499 -4.091 3.486 1.00 0.00 O ATOM 116 CB LYS A 10 2.684 -4.872 5.077 1.00 0.00 C ATOM 117 CG LYS A 10 2.029 -4.780 6.468 1.00 0.00 C ATOM 118 CD LYS A 10 1.885 -6.130 7.190 1.00 0.00 C ATOM 119 CE LYS A 10 3.225 -6.780 7.560 1.00 0.00 C ATOM 120 NZ LYS A 10 3.016 -8.035 8.321 1.00 0.00 N ATOM 0 H LYS A 10 2.574 -2.234 5.897 1.00 0.00 H new ATOM 0 HA LYS A 10 3.328 -3.675 3.427 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.168 -5.634 4.493 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.716 -5.204 5.193 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.620 -4.109 7.091 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.042 -4.330 6.363 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.299 -5.985 8.098 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.323 -6.814 6.554 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.793 -6.991 6.654 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.818 -6.085 8.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.938 -8.454 8.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.494 -7.827 9.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.470 -8.705 7.743 1.00 0.00 H new ATOM 134 N TYR A 11 0.912 -1.925 3.951 1.00 0.00 N ATOM 135 CA TYR A 11 -0.422 -1.462 3.663 1.00 0.00 C ATOM 136 C TYR A 11 -0.298 -0.604 2.444 1.00 0.00 C ATOM 137 O TYR A 11 -0.944 0.438 2.335 1.00 0.00 O ATOM 138 CB TYR A 11 -1.040 -0.615 4.806 1.00 0.00 C ATOM 139 CG TYR A 11 -0.996 -1.391 6.097 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.717 -2.590 6.240 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.202 -0.944 7.168 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.634 -3.333 7.422 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.118 -1.684 8.353 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.835 -2.882 8.480 1.00 0.00 C ATOM 145 OH TYR A 11 -0.756 -3.650 9.662 1.00 0.00 O ATOM 0 H TYR A 11 1.557 -1.181 4.216 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.079 -2.322 3.532 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.492 0.321 4.915 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.070 -0.355 4.562 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.340 -2.940 5.430 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.349 -0.020 7.075 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.187 -4.256 7.519 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.498 -1.333 9.168 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.161 -3.206 10.302 1.00 0.00 H new ATOM 155 N TYR A 12 0.542 -1.042 1.483 1.00 0.00 N ATOM 156 CA TYR A 12 0.655 -0.419 0.199 1.00 0.00 C ATOM 157 C TYR A 12 0.293 -1.520 -0.718 1.00 0.00 C ATOM 158 O TYR A 12 0.406 -2.690 -0.358 1.00 0.00 O ATOM 159 CB TYR A 12 2.030 0.205 -0.182 1.00 0.00 C ATOM 160 CG TYR A 12 3.191 -0.743 -0.323 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.751 -1.420 0.772 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.771 -0.903 -1.588 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.848 -2.273 0.584 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.874 -1.736 -1.778 1.00 0.00 C ATOM 165 CZ TYR A 12 5.403 -2.445 -0.693 1.00 0.00 C ATOM 166 OH TYR A 12 6.488 -3.328 -0.887 1.00 0.00 O ATOM 0 H TYR A 12 1.156 -1.848 1.603 1.00 0.00 H new ATOM 0 HA TYR A 12 0.020 0.466 0.163 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.911 0.739 -1.125 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.287 0.947 0.574 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.337 -1.284 1.760 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.357 -0.372 -2.432 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.268 -2.801 1.427 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.318 -1.833 -2.758 1.00 0.00 H new ATOM 0 HH TYR A 12 6.746 -3.326 -1.832 1.00 0.00 H new ATOM 176 N SER A 13 -0.182 -1.153 -1.916 1.00 0.00 N ATOM 177 CA SER A 13 -0.957 -2.031 -2.747 1.00 0.00 C ATOM 178 C SER A 13 -0.100 -2.599 -3.826 1.00 0.00 C ATOM 179 O SER A 13 -0.572 -3.303 -4.712 1.00 0.00 O ATOM 180 CB SER A 13 -2.139 -1.242 -3.371 1.00 0.00 C ATOM 181 OG SER A 13 -2.434 -0.081 -2.590 1.00 0.00 O ATOM 0 H SER A 13 -0.028 -0.230 -2.321 1.00 0.00 H new ATOM 0 HA SER A 13 -1.348 -2.849 -2.141 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.890 -0.948 -4.391 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.020 -1.881 -3.430 1.00 0.00 H new ATOM 0 HG SER A 13 -3.358 -0.130 -2.267 1.00 0.00 H new ATOM 187 N CYS A 14 1.201 -2.305 -3.753 1.00 0.00 N ATOM 188 CA CYS A 14 2.158 -2.689 -4.764 1.00 0.00 C ATOM 189 C CYS A 14 3.118 -3.716 -4.145 1.00 0.00 C ATOM 190 O CYS A 14 4.342 -3.586 -4.246 1.00 0.00 O ATOM 191 CB CYS A 14 2.952 -1.482 -5.314 1.00 0.00 C ATOM 192 SG CYS A 14 1.833 -0.305 -6.137 1.00 0.00 S ATOM 0 H CYS A 14 1.612 -1.787 -2.976 1.00 0.00 H new ATOM 0 HA CYS A 14 1.619 -3.117 -5.610 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.478 -0.984 -4.500 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.708 -1.827 -6.019 1.00 0.00 H new