USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 94 hydrogens (2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS :FLIP no HE2:sc= -0.0501 F(o=-1.1,f=-0.05) 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 -82:sc= 1.52 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.955 1.363 2.224 1.00 0.00 N ATOM 2 CA GLY A 1 -6.223 1.843 0.854 1.00 0.00 C ATOM 3 C GLY A 1 -5.413 1.014 -0.079 1.00 0.00 C ATOM 4 O GLY A 1 -5.544 -0.208 -0.118 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.508 1.924 2.903 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.226 0.362 2.300 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.942 1.465 2.435 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.284 1.758 0.619 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.959 2.896 0.759 1.00 0.00 H new ATOM 10 N ARG A 2 -4.520 1.668 -0.841 1.00 0.00 N ATOM 11 CA ARG A 2 -3.513 1.013 -1.607 1.00 0.00 C ATOM 12 C ARG A 2 -2.463 2.064 -1.461 1.00 0.00 C ATOM 13 O ARG A 2 -2.816 3.209 -1.162 1.00 0.00 O ATOM 14 CB ARG A 2 -3.860 0.770 -3.101 1.00 0.00 C ATOM 15 CG ARG A 2 -4.459 1.994 -3.826 1.00 0.00 C ATOM 16 CD ARG A 2 -4.719 1.795 -5.329 1.00 0.00 C ATOM 17 NE ARG A 2 -3.412 1.542 -6.029 1.00 0.00 N ATOM 18 CZ ARG A 2 -3.184 1.867 -7.340 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.152 2.451 -8.100 1.00 0.00 N ATOM 20 NH2 ARG A 2 -1.967 1.605 -7.901 1.00 0.00 N ATOM 0 H ARG A 2 -4.500 2.684 -0.925 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.285 -0.001 -1.278 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.956 0.460 -3.625 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.567 -0.057 -3.167 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.399 2.260 -3.342 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.784 2.840 -3.698 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.397 0.956 -5.485 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.204 2.678 -5.746 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.657 1.106 -5.500 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.066 2.654 -7.695 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.963 2.686 -9.075 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.232 1.169 -7.344 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.793 1.845 -8.877 1.00 0.00 H new ATOM 34 N CYS A 3 -1.176 1.718 -1.634 1.00 0.00 N ATOM 35 CA CYS A 3 -0.117 2.682 -1.480 1.00 0.00 C ATOM 36 C CYS A 3 1.044 2.055 -2.164 1.00 0.00 C ATOM 37 O CYS A 3 1.197 0.835 -2.127 1.00 0.00 O ATOM 38 CB CYS A 3 0.271 2.950 -0.010 1.00 0.00 C ATOM 39 SG CYS A 3 1.591 4.191 0.202 1.00 0.00 S ATOM 0 H CYS A 3 -0.863 0.779 -1.879 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.429 3.645 -1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.614 3.282 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.592 2.013 0.446 1.00 0.00 H new ATOM 44 N CYS A 4 1.869 2.883 -2.831 1.00 0.00 N ATOM 45 CA CYS A 4 2.823 2.404 -3.792 1.00 0.00 C ATOM 46 C CYS A 4 4.203 2.866 -3.406 1.00 0.00 C ATOM 47 O CYS A 4 5.053 3.018 -4.278 1.00 0.00 O ATOM 48 CB CYS A 4 2.546 2.931 -5.229 1.00 0.00 C ATOM 49 SG CYS A 4 0.841 2.737 -5.865 1.00 0.00 S ATOM 0 H CYS A 4 1.877 3.895 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 4 2.741 1.317 -3.794 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.801 3.990 -5.257 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.224 2.422 -5.914 1.00 0.00 H new ATOM 54 N HIS A 5 4.507 3.080 -2.105 1.00 0.00 N ATOM 55 CA HIS A 5 5.872 3.313 -1.696 1.00 0.00 C ATOM 56 C HIS A 5 5.944 2.572 -0.394 1.00 0.00 C ATOM 57 O HIS A 5 4.885 2.428 0.215 1.00 0.00 O ATOM 58 CB HIS A 5 6.268 4.814 -1.585 1.00 0.00 C ATOM 59 CG HIS A 5 5.478 5.670 -0.625 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.924 5.391 0.578 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 5.347 7.022 -0.822 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 4.452 6.570 1.090 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 4.717 7.537 0.224 1.00 0.00 N flip ATOM 0 H HIS A 5 3.824 3.092 -1.347 1.00 0.00 H new ATOM 0 HA HIS A 5 6.595 2.965 -2.434 1.00 0.00 H new ATOM 0 HB2 HIS A 5 7.318 4.865 -1.297 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.188 5.258 -2.577 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.868 4.474 1.021 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.698 7.572 -1.683 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.949 6.691 2.038 1.00 0.00 H new ATOM 71 N PRO A 6 7.073 2.041 0.076 1.00 0.00 N ATOM 72 CA PRO A 6 7.074 0.977 1.071 1.00 0.00 C ATOM 73 C PRO A 6 6.977 1.540 2.454 1.00 0.00 C ATOM 74 O PRO A 6 6.834 0.777 3.407 1.00 0.00 O ATOM 75 CB PRO A 6 8.418 0.260 0.880 1.00 0.00 C ATOM 76 CG PRO A 6 9.322 1.322 0.254 1.00 0.00 C ATOM 77 CD PRO A 6 8.347 2.086 -0.642 1.00 0.00 C ATOM 0 HA PRO A 6 6.224 0.306 0.948 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.819 -0.095 1.829 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.317 -0.610 0.231 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.774 1.967 1.007 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.137 0.878 -0.317 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.676 3.113 -0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.265 1.622 -1.625 1.00 0.00 H new ATOM 85 N ALA A 7 7.007 2.882 2.592 1.00 0.00 N ATOM 86 CA ALA A 7 6.915 3.562 3.867 1.00 0.00 C ATOM 87 C ALA A 7 5.505 3.481 4.397 1.00 0.00 C ATOM 88 O ALA A 7 5.221 3.865 5.527 1.00 0.00 O ATOM 89 CB ALA A 7 7.314 5.049 3.778 1.00 0.00 C ATOM 0 H ALA A 7 7.098 3.518 1.800 1.00 0.00 H new ATOM 0 HA ALA A 7 7.613 3.059 4.536 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.226 5.509 4.762 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.344 5.129 3.431 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.654 5.562 3.078 1.00 0.00 H new ATOM 95 N CYS A 8 4.602 2.947 3.560 1.00 0.00 N ATOM 96 CA CYS A 8 3.241 2.641 3.875 1.00 0.00 C ATOM 97 C CYS A 8 3.125 1.309 4.555 1.00 0.00 C ATOM 98 O CYS A 8 2.034 0.947 4.991 1.00 0.00 O ATOM 99 CB CYS A 8 2.418 2.597 2.575 1.00 0.00 C ATOM 100 SG CYS A 8 1.757 4.247 2.204 1.00 0.00 S ATOM 0 H CYS A 8 4.838 2.712 2.596 1.00 0.00 H new ATOM 0 HA CYS A 8 2.868 3.413 4.547 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.042 2.252 1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.601 1.883 2.676 1.00 0.00 H new ATOM 105 N GLY A 9 4.222 0.532 4.679 1.00 0.00 N ATOM 106 CA GLY A 9 4.241 -0.650 5.514 1.00 0.00 C ATOM 107 C GLY A 9 3.302 -1.708 5.004 1.00 0.00 C ATOM 108 O GLY A 9 3.469 -2.215 3.899 1.00 0.00 O ATOM 0 H GLY A 9 5.103 0.719 4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.254 -1.051 5.554 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.965 -0.380 6.533 1.00 0.00 H new ATOM 112 N LYS A 10 2.243 -2.041 5.781 1.00 0.00 N ATOM 113 CA LYS A 10 1.350 -3.141 5.483 1.00 0.00 C ATOM 114 C LYS A 10 0.219 -2.699 4.610 1.00 0.00 C ATOM 115 O LYS A 10 -0.676 -3.475 4.286 1.00 0.00 O ATOM 116 CB LYS A 10 0.775 -3.812 6.756 1.00 0.00 C ATOM 117 CG LYS A 10 0.298 -2.829 7.844 1.00 0.00 C ATOM 118 CD LYS A 10 -0.618 -3.500 8.883 1.00 0.00 C ATOM 119 CE LYS A 10 -0.854 -2.634 10.125 1.00 0.00 C ATOM 120 NZ LYS A 10 -1.837 -3.272 11.030 1.00 0.00 N ATOM 0 H LYS A 10 1.999 -1.538 6.634 1.00 0.00 H new ATOM 0 HA LYS A 10 1.955 -3.879 4.957 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.062 -4.448 6.468 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.538 -4.463 7.183 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.165 -2.403 8.350 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.235 -2.003 7.374 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.578 -3.728 8.419 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.177 -4.449 9.188 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.088 -2.482 10.652 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.214 -1.650 9.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.982 -2.669 11.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.741 -3.395 10.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.479 -4.201 11.332 1.00 0.00 H new ATOM 134 N TYR A 11 0.277 -1.431 4.189 1.00 0.00 N ATOM 135 CA TYR A 11 -0.628 -0.874 3.212 1.00 0.00 C ATOM 136 C TYR A 11 0.119 -0.750 1.920 1.00 0.00 C ATOM 137 O TYR A 11 -0.462 -0.374 0.900 1.00 0.00 O ATOM 138 CB TYR A 11 -1.196 0.525 3.580 1.00 0.00 C ATOM 139 CG TYR A 11 -2.244 0.421 4.657 1.00 0.00 C ATOM 140 CD1 TYR A 11 -3.382 -0.390 4.487 1.00 0.00 C ATOM 141 CD2 TYR A 11 -2.118 1.171 5.837 1.00 0.00 C ATOM 142 CE1 TYR A 11 -4.358 -0.476 5.489 1.00 0.00 C ATOM 143 CE2 TYR A 11 -3.099 1.104 6.831 1.00 0.00 C ATOM 144 CZ TYR A 11 -4.214 0.274 6.665 1.00 0.00 C ATOM 145 OH TYR A 11 -5.187 0.219 7.689 1.00 0.00 O ATOM 0 H TYR A 11 0.969 -0.764 4.530 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.484 -1.546 3.155 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.386 1.172 3.918 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.627 0.990 2.693 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.504 -0.953 3.573 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.256 1.805 5.978 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.217 -1.117 5.356 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.996 1.694 7.730 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.918 0.804 8.428 1.00 0.00 H new ATOM 155 N TYR A 12 1.430 -1.094 1.898 1.00 0.00 N ATOM 156 CA TYR A 12 2.215 -1.055 0.691 1.00 0.00 C ATOM 157 C TYR A 12 1.737 -2.180 -0.179 1.00 0.00 C ATOM 158 O TYR A 12 1.689 -3.338 0.227 1.00 0.00 O ATOM 159 CB TYR A 12 3.739 -1.178 0.945 1.00 0.00 C ATOM 160 CG TYR A 12 4.553 -1.273 -0.323 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.406 -0.347 -1.368 1.00 0.00 C ATOM 162 CD2 TYR A 12 5.450 -2.338 -0.475 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.149 -0.488 -2.548 1.00 0.00 C ATOM 164 CE2 TYR A 12 6.187 -2.489 -1.653 1.00 0.00 C ATOM 165 CZ TYR A 12 6.045 -1.557 -2.688 1.00 0.00 C ATOM 166 OH TYR A 12 6.810 -1.703 -3.864 1.00 0.00 O ATOM 0 H TYR A 12 1.947 -1.401 2.722 1.00 0.00 H new ATOM 0 HA TYR A 12 2.079 -0.085 0.213 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.075 -0.315 1.520 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.928 -2.061 1.556 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.717 0.478 -1.262 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.574 -3.051 0.327 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.031 0.227 -3.349 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.864 -3.323 -1.765 1.00 0.00 H new ATOM 0 HH TYR A 12 7.378 -2.498 -3.788 1.00 0.00 H new ATOM 176 N SER A 13 1.307 -1.805 -1.388 1.00 0.00 N ATOM 177 CA SER A 13 0.566 -2.643 -2.254 1.00 0.00 C ATOM 178 C SER A 13 1.040 -2.178 -3.595 1.00 0.00 C ATOM 179 O SER A 13 2.231 -1.936 -3.786 1.00 0.00 O ATOM 180 CB SER A 13 -0.944 -2.453 -1.948 1.00 0.00 C ATOM 181 OG SER A 13 -1.213 -1.112 -1.560 1.00 0.00 O ATOM 0 H SER A 13 1.485 -0.878 -1.775 1.00 0.00 H new ATOM 0 HA SER A 13 0.705 -3.720 -2.163 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.533 -2.707 -2.829 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.248 -3.135 -1.154 1.00 0.00 H new ATOM 0 HG SER A 13 -0.997 -0.997 -0.611 1.00 0.00 H new ATOM 187 N CYS A 14 0.117 -2.077 -4.563 1.00 0.00 N ATOM 188 CA CYS A 14 0.330 -1.686 -5.940 1.00 0.00 C ATOM 189 C CYS A 14 1.098 -2.755 -6.740 1.00 0.00 C ATOM 190 O CYS A 14 0.629 -3.181 -7.800 1.00 0.00 O ATOM 191 CB CYS A 14 0.975 -0.295 -6.145 1.00 0.00 C ATOM 192 SG CYS A 14 0.120 0.973 -5.168 1.00 0.00 S ATOM 0 H CYS A 14 -0.864 -2.284 -4.377 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.682 -1.600 -6.335 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.026 -0.332 -5.858 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.942 -0.028 -7.201 1.00 0.00 H new HETATM 197 N NH2 A 15 2.282 -3.178 -6.216 1.00 0.00 N TER 200 NH2 A 15