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 : no HD1:sc= -0.368 X(o=-0.37,f=-0.00073) USER MOD Single : A 10 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0237) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 108:sc= 1.22 USER MOD Single : A 13 SER OG : rot -160:sc= 0.571 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -5.098 3.684 -2.188 1.00 0.00 N ATOM 11 CA ARG A 2 -4.186 2.587 -2.269 1.00 0.00 C ATOM 12 C ARG A 2 -3.006 3.254 -1.652 1.00 0.00 C ATOM 13 O ARG A 2 -3.004 4.487 -1.578 1.00 0.00 O ATOM 14 CB ARG A 2 -3.798 2.170 -3.711 1.00 0.00 C ATOM 15 CG ARG A 2 -4.922 1.449 -4.474 1.00 0.00 C ATOM 16 CD ARG A 2 -4.508 1.067 -5.902 1.00 0.00 C ATOM 17 NE ARG A 2 -5.651 0.356 -6.568 1.00 0.00 N ATOM 18 CZ ARG A 2 -5.682 0.107 -7.914 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.659 0.505 -8.726 1.00 0.00 N ATOM 20 NH2 ARG A 2 -6.754 -0.547 -8.450 1.00 0.00 N ATOM 0 HA ARG A 2 -4.577 1.672 -1.825 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.505 3.059 -4.270 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.925 1.519 -3.668 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.209 0.550 -3.929 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.801 2.092 -4.513 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.239 1.959 -6.467 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.627 0.426 -5.880 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.436 0.046 -5.995 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.856 0.996 -8.332 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.697 0.312 -9.727 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.522 -0.845 -7.849 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.787 -0.737 -9.452 1.00 0.00 H new ATOM 34 N CYS A 3 -1.996 2.473 -1.213 1.00 0.00 N ATOM 35 CA CYS A 3 -0.761 3.009 -0.704 1.00 0.00 C ATOM 36 C CYS A 3 0.279 2.185 -1.400 1.00 0.00 C ATOM 37 O CYS A 3 0.294 0.964 -1.242 1.00 0.00 O ATOM 38 CB CYS A 3 -0.611 2.844 0.835 1.00 0.00 C ATOM 39 SG CYS A 3 0.747 3.831 1.546 1.00 0.00 S ATOM 0 H CYS A 3 -2.036 1.454 -1.211 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.691 4.082 -0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.547 3.130 1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.443 1.792 1.065 1.00 0.00 H new ATOM 44 N CYS A 4 1.161 2.822 -2.200 1.00 0.00 N ATOM 45 CA CYS A 4 2.193 2.121 -2.913 1.00 0.00 C ATOM 46 C CYS A 4 3.396 3.005 -2.905 1.00 0.00 C ATOM 47 O CYS A 4 3.542 3.872 -3.763 1.00 0.00 O ATOM 48 CB CYS A 4 1.871 1.776 -4.391 1.00 0.00 C ATOM 49 SG CYS A 4 0.561 0.525 -4.534 1.00 0.00 S ATOM 0 H CYS A 4 1.159 3.830 -2.354 1.00 0.00 H new ATOM 0 HA CYS A 4 2.327 1.164 -2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.565 2.681 -4.915 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.773 1.412 -4.882 1.00 0.00 H new ATOM 54 N HIS A 5 4.285 2.790 -1.922 1.00 0.00 N ATOM 55 CA HIS A 5 5.604 3.335 -1.851 1.00 0.00 C ATOM 56 C HIS A 5 6.060 2.610 -0.616 1.00 0.00 C ATOM 57 O HIS A 5 5.206 1.940 -0.033 1.00 0.00 O ATOM 58 CB HIS A 5 5.676 4.880 -1.688 1.00 0.00 C ATOM 59 CG HIS A 5 4.587 5.465 -0.829 1.00 0.00 C ATOM 60 ND1 HIS A 5 3.556 6.215 -1.334 1.00 0.00 N ATOM 61 CD2 HIS A 5 4.410 5.402 0.508 1.00 0.00 C ATOM 62 CE1 HIS A 5 2.786 6.599 -0.326 1.00 0.00 C ATOM 63 NE2 HIS A 5 3.284 6.119 0.803 1.00 0.00 N ATOM 0 H HIS A 5 4.067 2.195 -1.123 1.00 0.00 H new ATOM 0 HA HIS A 5 6.196 3.201 -2.756 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.642 5.143 -1.258 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.630 5.340 -2.675 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.041 4.882 1.214 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.896 7.205 -0.412 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.894 6.260 1.735 1.00 0.00 H new ATOM 71 N PRO A 6 7.313 2.637 -0.162 1.00 0.00 N ATOM 72 CA PRO A 6 7.715 1.819 0.975 1.00 0.00 C ATOM 73 C PRO A 6 7.178 2.365 2.272 1.00 0.00 C ATOM 74 O PRO A 6 7.046 1.616 3.237 1.00 0.00 O ATOM 75 CB PRO A 6 9.249 1.887 0.975 1.00 0.00 C ATOM 76 CG PRO A 6 9.612 2.104 -0.497 1.00 0.00 C ATOM 77 CD PRO A 6 8.464 2.978 -1.010 1.00 0.00 C ATOM 0 HA PRO A 6 7.330 0.803 0.890 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.612 2.703 1.600 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.689 0.968 1.363 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.577 2.600 -0.606 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.675 1.161 -1.040 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.710 4.037 -0.933 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.253 2.775 -2.060 1.00 0.00 H new ATOM 85 N ALA A 7 6.880 3.680 2.321 1.00 0.00 N ATOM 86 CA ALA A 7 6.450 4.359 3.522 1.00 0.00 C ATOM 87 C ALA A 7 4.962 4.191 3.666 1.00 0.00 C ATOM 88 O ALA A 7 4.210 5.163 3.696 1.00 0.00 O ATOM 89 CB ALA A 7 6.773 5.868 3.499 1.00 0.00 C ATOM 0 H ALA A 7 6.938 4.292 1.507 1.00 0.00 H new ATOM 0 HA ALA A 7 6.989 3.916 4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.428 6.328 4.425 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.850 6.008 3.403 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.269 6.335 2.653 1.00 0.00 H new ATOM 95 N CYS A 8 4.517 2.927 3.734 1.00 0.00 N ATOM 96 CA CYS A 8 3.138 2.564 3.903 1.00 0.00 C ATOM 97 C CYS A 8 3.120 1.746 5.151 1.00 0.00 C ATOM 98 O CYS A 8 2.670 2.199 6.200 1.00 0.00 O ATOM 99 CB CYS A 8 2.582 1.725 2.724 1.00 0.00 C ATOM 100 SG CYS A 8 2.407 2.718 1.215 1.00 0.00 S ATOM 0 H CYS A 8 5.139 2.121 3.669 1.00 0.00 H new ATOM 0 HA CYS A 8 2.511 3.454 3.948 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.248 0.884 2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.613 1.308 2.999 1.00 0.00 H new ATOM 105 N GLY A 9 3.632 0.507 5.071 1.00 0.00 N ATOM 106 CA GLY A 9 3.604 -0.424 6.146 1.00 0.00 C ATOM 107 C GLY A 9 4.167 -1.587 5.416 1.00 0.00 C ATOM 108 O GLY A 9 4.605 -1.416 4.274 1.00 0.00 O ATOM 0 H GLY A 9 4.079 0.144 4.229 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.216 -0.115 6.994 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.599 -0.605 6.527 1.00 0.00 H new ATOM 112 N LYS A 10 4.144 -2.789 6.027 1.00 0.00 N ATOM 113 CA LYS A 10 4.732 -3.981 5.457 1.00 0.00 C ATOM 114 C LYS A 10 3.664 -4.789 4.773 1.00 0.00 C ATOM 115 O LYS A 10 3.786 -5.998 4.598 1.00 0.00 O ATOM 116 CB LYS A 10 5.415 -4.866 6.526 1.00 0.00 C ATOM 117 CG LYS A 10 6.530 -4.126 7.289 1.00 0.00 C ATOM 118 CD LYS A 10 7.315 -5.018 8.272 1.00 0.00 C ATOM 119 CE LYS A 10 6.487 -5.583 9.439 1.00 0.00 C ATOM 120 NZ LYS A 10 5.915 -4.502 10.276 1.00 0.00 N ATOM 0 H LYS A 10 3.709 -2.943 6.937 1.00 0.00 H new ATOM 0 HA LYS A 10 5.493 -3.659 4.746 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.665 -5.215 7.236 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.835 -5.750 6.046 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.226 -3.697 6.568 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.089 -3.295 7.840 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.749 -5.850 7.717 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.144 -4.441 8.681 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.682 -6.205 9.047 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.116 -6.226 10.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.450 -4.917 11.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.675 -3.864 10.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.218 -3.965 9.721 1.00 0.00 H new ATOM 134 N TYR A 11 2.598 -4.104 4.332 1.00 0.00 N ATOM 135 CA TYR A 11 1.567 -4.576 3.485 1.00 0.00 C ATOM 136 C TYR A 11 1.446 -3.244 2.848 1.00 0.00 C ATOM 137 O TYR A 11 1.501 -2.231 3.550 1.00 0.00 O ATOM 138 CB TYR A 11 0.217 -4.923 4.158 1.00 0.00 C ATOM 139 CG TYR A 11 0.374 -6.124 5.047 1.00 0.00 C ATOM 140 CD1 TYR A 11 0.494 -7.411 4.493 1.00 0.00 C ATOM 141 CD2 TYR A 11 0.410 -5.980 6.445 1.00 0.00 C ATOM 142 CE1 TYR A 11 0.642 -8.532 5.320 1.00 0.00 C ATOM 143 CE2 TYR A 11 0.560 -7.098 7.273 1.00 0.00 C ATOM 144 CZ TYR A 11 0.672 -8.376 6.714 1.00 0.00 C ATOM 145 OH TYR A 11 0.812 -9.493 7.568 1.00 0.00 O ATOM 0 H TYR A 11 2.452 -3.130 4.598 1.00 0.00 H new ATOM 0 HA TYR A 11 1.772 -5.495 2.935 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.136 -4.073 4.742 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.537 -5.121 3.396 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.472 -7.536 3.421 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.321 -4.997 6.884 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.733 -9.516 4.885 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.589 -6.974 8.345 1.00 0.00 H new ATOM 0 HH TYR A 11 0.814 -9.193 8.501 1.00 0.00 H new ATOM 155 N TYR A 12 1.373 -3.210 1.525 1.00 0.00 N ATOM 156 CA TYR A 12 1.230 -2.020 0.753 1.00 0.00 C ATOM 157 C TYR A 12 0.572 -2.632 -0.440 1.00 0.00 C ATOM 158 O TYR A 12 0.583 -3.861 -0.569 1.00 0.00 O ATOM 159 CB TYR A 12 2.551 -1.243 0.440 1.00 0.00 C ATOM 160 CG TYR A 12 3.530 -1.960 -0.458 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.202 -3.128 -0.055 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.769 -1.457 -1.746 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.024 -3.822 -0.955 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.608 -2.129 -2.635 1.00 0.00 C ATOM 165 CZ TYR A 12 5.190 -3.343 -2.260 1.00 0.00 C ATOM 166 OH TYR A 12 5.827 -4.125 -3.244 1.00 0.00 O ATOM 0 H TYR A 12 1.415 -4.054 0.953 1.00 0.00 H new ATOM 0 HA TYR A 12 0.686 -1.214 1.246 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.291 -0.291 -0.022 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.049 -1.014 1.382 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.084 -3.493 0.955 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.296 -0.536 -2.054 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.528 -4.724 -0.642 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.807 -1.712 -3.611 1.00 0.00 H new ATOM 0 HH TYR A 12 5.161 -4.450 -3.885 1.00 0.00 H new ATOM 176 N SER A 13 -0.047 -1.812 -1.310 1.00 0.00 N ATOM 177 CA SER A 13 -1.064 -2.288 -2.222 1.00 0.00 C ATOM 178 C SER A 13 -0.499 -2.697 -3.544 1.00 0.00 C ATOM 179 O SER A 13 -1.237 -2.986 -4.483 1.00 0.00 O ATOM 180 CB SER A 13 -2.139 -1.203 -2.489 1.00 0.00 C ATOM 181 OG SER A 13 -2.438 -0.463 -1.302 1.00 0.00 O ATOM 0 H SER A 13 0.152 -0.815 -1.388 1.00 0.00 H new ATOM 0 HA SER A 13 -1.509 -3.155 -1.733 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.787 -0.523 -3.265 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.048 -1.673 -2.865 1.00 0.00 H new ATOM 0 HG SER A 13 -3.308 -0.023 -1.401 1.00 0.00 H new ATOM 187 N CYS A 14 0.834 -2.726 -3.628 1.00 0.00 N ATOM 188 CA CYS A 14 1.545 -3.073 -4.837 1.00 0.00 C ATOM 189 C CYS A 14 2.611 -4.119 -4.454 1.00 0.00 C ATOM 190 O CYS A 14 3.758 -4.073 -4.920 1.00 0.00 O ATOM 191 CB CYS A 14 2.240 -1.862 -5.519 1.00 0.00 C ATOM 192 SG CYS A 14 1.083 -0.597 -6.151 1.00 0.00 S ATOM 0 H CYS A 14 1.446 -2.505 -2.843 1.00 0.00 H new ATOM 0 HA CYS A 14 0.823 -3.454 -5.559 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.917 -1.395 -4.804 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.851 -2.225 -6.345 1.00 0.00 H new