USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=5 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= -0.336 F(o=-0.91,f=-0.34) USER MOD Single : A 10 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00238) 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 -86:sc= 2.25 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.824 2.737 -2.335 1.00 0.00 N ATOM 11 CA ARG A 2 -3.890 1.706 -1.999 1.00 0.00 C ATOM 12 C ARG A 2 -2.798 2.574 -1.484 1.00 0.00 C ATOM 13 O ARG A 2 -2.822 3.778 -1.745 1.00 0.00 O ATOM 14 CB ARG A 2 -3.349 0.890 -3.198 1.00 0.00 C ATOM 15 CG ARG A 2 -4.403 -0.029 -3.842 1.00 0.00 C ATOM 16 CD ARG A 2 -3.841 -0.925 -4.955 1.00 0.00 C ATOM 17 NE ARG A 2 -3.361 -0.064 -6.084 1.00 0.00 N ATOM 18 CZ ARG A 2 -2.769 -0.586 -7.202 1.00 0.00 C ATOM 19 NH1 ARG A 2 -2.573 -1.931 -7.329 1.00 0.00 N ATOM 20 NH2 ARG A 2 -2.362 0.253 -8.199 1.00 0.00 N ATOM 0 HA ARG A 2 -4.314 0.942 -1.347 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.968 1.578 -3.953 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.506 0.285 -2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.845 -0.658 -3.069 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.206 0.584 -4.252 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.021 -1.532 -4.571 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.609 -1.613 -5.308 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.480 0.947 -6.017 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.869 -2.562 -6.584 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.130 -2.305 -8.168 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.500 1.259 -8.107 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.920 -0.127 -9.036 1.00 0.00 H new ATOM 34 N CYS A 3 -1.841 1.995 -0.740 1.00 0.00 N ATOM 35 CA CYS A 3 -0.716 2.691 -0.182 1.00 0.00 C ATOM 36 C CYS A 3 0.422 2.074 -0.933 1.00 0.00 C ATOM 37 O CYS A 3 0.591 0.854 -0.902 1.00 0.00 O ATOM 38 CB CYS A 3 -0.575 2.437 1.343 1.00 0.00 C ATOM 39 SG CYS A 3 0.619 3.503 2.214 1.00 0.00 S ATOM 0 H CYS A 3 -1.848 1.000 -0.515 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.785 3.775 -0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.553 2.565 1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.284 1.398 1.494 1.00 0.00 H new ATOM 44 N CYS A 4 1.202 2.893 -1.668 1.00 0.00 N ATOM 45 CA CYS A 4 2.190 2.392 -2.583 1.00 0.00 C ATOM 46 C CYS A 4 3.273 3.429 -2.600 1.00 0.00 C ATOM 47 O CYS A 4 3.363 4.243 -3.514 1.00 0.00 O ATOM 48 CB CYS A 4 1.668 2.193 -4.031 1.00 0.00 C ATOM 49 SG CYS A 4 0.208 1.108 -4.104 1.00 0.00 S ATOM 0 H CYS A 4 1.148 3.911 -1.628 1.00 0.00 H new ATOM 0 HA CYS A 4 2.516 1.406 -2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.417 3.163 -4.460 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.463 1.769 -4.645 1.00 0.00 H new ATOM 54 N HIS A 5 4.114 3.434 -1.556 1.00 0.00 N ATOM 55 CA HIS A 5 5.304 4.217 -1.472 1.00 0.00 C ATOM 56 C HIS A 5 5.976 3.421 -0.392 1.00 0.00 C ATOM 57 O HIS A 5 5.249 2.681 0.278 1.00 0.00 O ATOM 58 CB HIS A 5 5.075 5.700 -1.076 1.00 0.00 C ATOM 59 CG HIS A 5 4.063 5.927 0.017 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.143 5.682 1.344 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 2.862 6.547 -0.204 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 2.999 6.168 1.917 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 2.241 6.682 0.959 1.00 0.00 N flip ATOM 0 H HIS A 5 3.956 2.862 -0.726 1.00 0.00 H new ATOM 0 HA HIS A 5 5.849 4.343 -2.407 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.028 6.126 -0.760 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.758 6.250 -1.962 1.00 0.00 H new ATOM 0 HD2 HIS A 5 2.485 6.871 -1.163 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.756 6.138 2.969 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.326 7.112 1.095 1.00 0.00 H new ATOM 71 N PRO A 6 7.286 3.442 -0.163 1.00 0.00 N ATOM 72 CA PRO A 6 7.947 2.363 0.563 1.00 0.00 C ATOM 73 C PRO A 6 7.736 2.490 2.048 1.00 0.00 C ATOM 74 O PRO A 6 8.179 1.618 2.790 1.00 0.00 O ATOM 75 CB PRO A 6 9.438 2.509 0.210 1.00 0.00 C ATOM 76 CG PRO A 6 9.589 3.953 -0.284 1.00 0.00 C ATOM 77 CD PRO A 6 8.241 4.224 -0.950 1.00 0.00 C ATOM 0 HA PRO A 6 7.548 1.387 0.287 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.069 2.321 1.078 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.733 1.796 -0.559 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.781 4.644 0.537 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.416 4.056 -0.987 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.995 5.286 -0.933 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.244 3.914 -1.995 1.00 0.00 H new ATOM 85 N ALA A 7 7.058 3.561 2.503 1.00 0.00 N ATOM 86 CA ALA A 7 6.813 3.814 3.899 1.00 0.00 C ATOM 87 C ALA A 7 5.582 3.078 4.348 1.00 0.00 C ATOM 88 O ALA A 7 5.261 3.073 5.532 1.00 0.00 O ATOM 89 CB ALA A 7 6.596 5.312 4.193 1.00 0.00 C ATOM 0 H ALA A 7 6.668 4.273 1.886 1.00 0.00 H new ATOM 0 HA ALA A 7 7.697 3.471 4.437 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.415 5.451 5.259 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.483 5.873 3.899 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.736 5.673 3.629 1.00 0.00 H new ATOM 95 N CYS A 8 4.854 2.435 3.409 1.00 0.00 N ATOM 96 CA CYS A 8 3.619 1.758 3.729 1.00 0.00 C ATOM 97 C CYS A 8 3.888 0.468 4.452 1.00 0.00 C ATOM 98 O CYS A 8 3.046 -0.015 5.208 1.00 0.00 O ATOM 99 CB CYS A 8 2.807 1.416 2.469 1.00 0.00 C ATOM 100 SG CYS A 8 2.413 2.895 1.507 1.00 0.00 S ATOM 0 H CYS A 8 5.118 2.382 2.425 1.00 0.00 H new ATOM 0 HA CYS A 8 3.051 2.444 4.357 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.372 0.719 1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.884 0.912 2.756 1.00 0.00 H new ATOM 105 N GLY A 9 5.073 -0.139 4.227 1.00 0.00 N ATOM 106 CA GLY A 9 5.497 -1.311 4.959 1.00 0.00 C ATOM 107 C GLY A 9 4.644 -2.486 4.594 1.00 0.00 C ATOM 108 O GLY A 9 4.664 -2.942 3.454 1.00 0.00 O ATOM 0 H GLY A 9 5.747 0.182 3.532 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.542 -1.528 4.738 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.430 -1.123 6.031 1.00 0.00 H new ATOM 112 N LYS A 10 3.826 -2.982 5.554 1.00 0.00 N ATOM 113 CA LYS A 10 3.015 -4.166 5.377 1.00 0.00 C ATOM 114 C LYS A 10 1.677 -3.819 4.811 1.00 0.00 C ATOM 115 O LYS A 10 0.841 -4.680 4.547 1.00 0.00 O ATOM 116 CB LYS A 10 2.812 -4.955 6.697 1.00 0.00 C ATOM 117 CG LYS A 10 2.179 -4.144 7.847 1.00 0.00 C ATOM 118 CD LYS A 10 1.911 -4.999 9.098 1.00 0.00 C ATOM 119 CE LYS A 10 1.187 -4.246 10.226 1.00 0.00 C ATOM 120 NZ LYS A 10 2.009 -3.131 10.756 1.00 0.00 N ATOM 0 H LYS A 10 3.725 -2.553 6.474 1.00 0.00 H new ATOM 0 HA LYS A 10 3.561 -4.802 4.680 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.182 -5.821 6.493 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.778 -5.335 7.029 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.840 -3.318 8.111 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.242 -3.705 7.504 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.315 -5.866 8.812 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.860 -5.376 9.478 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.240 -3.855 9.853 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.950 -4.939 11.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.496 -2.657 11.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.909 -3.505 11.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.199 -2.448 9.995 1.00 0.00 H new ATOM 134 N TYR A 11 1.477 -2.518 4.596 1.00 0.00 N ATOM 135 CA TYR A 11 0.262 -1.970 4.043 1.00 0.00 C ATOM 136 C TYR A 11 0.539 -1.606 2.619 1.00 0.00 C ATOM 137 O TYR A 11 -0.308 -1.003 1.961 1.00 0.00 O ATOM 138 CB TYR A 11 -0.242 -0.703 4.779 1.00 0.00 C ATOM 139 CG TYR A 11 -0.733 -1.071 6.153 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.980 -1.702 6.304 1.00 0.00 C ATOM 141 CD2 TYR A 11 0.024 -0.782 7.301 1.00 0.00 C ATOM 142 CE1 TYR A 11 -2.467 -2.032 7.576 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.461 -1.105 8.576 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.710 -1.728 8.718 1.00 0.00 C ATOM 145 OH TYR A 11 -2.188 -2.033 10.014 1.00 0.00 O ATOM 0 H TYR A 11 2.178 -1.809 4.810 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.517 -2.726 4.147 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.562 0.029 4.855 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.045 -0.236 4.209 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.570 -1.935 5.430 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.988 -0.307 7.200 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.425 -2.520 7.677 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.128 -0.874 9.451 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.528 -1.751 10.681 1.00 0.00 H new ATOM 155 N TYR A 12 1.732 -1.987 2.098 1.00 0.00 N ATOM 156 CA TYR A 12 2.153 -1.743 0.739 1.00 0.00 C ATOM 157 C TYR A 12 1.279 -2.584 -0.145 1.00 0.00 C ATOM 158 O TYR A 12 1.406 -3.807 -0.181 1.00 0.00 O ATOM 159 CB TYR A 12 3.640 -2.123 0.519 1.00 0.00 C ATOM 160 CG TYR A 12 4.172 -1.572 -0.772 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.004 -2.263 -1.985 1.00 0.00 C ATOM 162 CD2 TYR A 12 4.859 -0.349 -0.772 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.503 -1.730 -3.180 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.362 0.181 -1.962 1.00 0.00 C ATOM 165 CZ TYR A 12 5.178 -0.502 -3.166 1.00 0.00 C ATOM 166 OH TYR A 12 5.692 0.072 -4.343 1.00 0.00 O ATOM 0 H TYR A 12 2.432 -2.486 2.647 1.00 0.00 H new ATOM 0 HA TYR A 12 2.060 -0.681 0.510 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.238 -1.746 1.349 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.742 -3.208 0.520 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.487 -3.211 -1.995 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.000 0.187 0.155 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.368 -2.264 -4.109 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.894 1.121 -1.951 1.00 0.00 H new ATOM 0 HH TYR A 12 6.125 0.925 -4.129 1.00 0.00 H new ATOM 176 N SER A 13 0.316 -1.932 -0.826 1.00 0.00 N ATOM 177 CA SER A 13 -0.876 -2.619 -1.268 1.00 0.00 C ATOM 178 C SER A 13 -0.880 -2.745 -2.752 1.00 0.00 C ATOM 179 O SER A 13 -1.757 -3.367 -3.351 1.00 0.00 O ATOM 180 CB SER A 13 -2.166 -1.946 -0.728 1.00 0.00 C ATOM 181 OG SER A 13 -1.872 -0.696 -0.102 1.00 0.00 O ATOM 0 H SER A 13 0.354 -0.943 -1.071 1.00 0.00 H new ATOM 0 HA SER A 13 -0.865 -3.626 -0.850 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.868 -1.790 -1.547 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.653 -2.609 -0.013 1.00 0.00 H new ATOM 0 HG SER A 13 -1.631 -0.848 0.836 1.00 0.00 H new ATOM 187 N CYS A 14 0.192 -2.232 -3.365 1.00 0.00 N ATOM 188 CA CYS A 14 0.497 -2.461 -4.758 1.00 0.00 C ATOM 189 C CYS A 14 1.315 -3.765 -4.793 1.00 0.00 C ATOM 190 O CYS A 14 2.502 -3.747 -5.131 1.00 0.00 O ATOM 191 CB CYS A 14 1.350 -1.359 -5.441 1.00 0.00 C ATOM 192 SG CYS A 14 0.402 0.134 -5.860 1.00 0.00 S ATOM 0 H CYS A 14 0.874 -1.640 -2.890 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.447 -2.485 -5.302 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.172 -1.085 -4.780 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.794 -1.765 -6.350 1.00 0.00 H new