USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 hydrogens (10 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 NoAdj-H: A 3 ABA HN2 : A 3 ABA N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 3 ABA HG2 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA HG1 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 12 ABA HN2 : A 12 ABA N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 ABA HG1 : A 12 ABA CG : A 3 ABA CG :(H bumps) USER MOD NoAdj-H: A 12 ABA H : A 12 ABA N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -168:sc= -0.0752 (180deg=-0.26) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.406 4.672 5.479 1.00 0.00 N1+ ATOM 2 CA GLY A 1 1.021 4.253 5.577 1.00 0.00 C ATOM 3 C GLY A 1 1.213 2.927 4.851 1.00 0.00 C ATOM 4 O GLY A 1 2.334 2.555 4.505 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.500 5.660 5.791 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.725 4.588 4.493 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.990 4.061 6.085 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.666 5.016 5.140 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.310 4.152 6.623 1.00 0.00 H new ATOM 10 N CYS A 2 0.114 2.218 4.622 1.00 0.00 N ATOM 11 CA CYS A 2 0.178 0.932 3.937 1.00 0.00 C ATOM 12 C CYS A 2 0.656 1.125 2.508 1.00 0.00 C ATOM 13 O CYS A 2 1.342 0.272 1.947 1.00 0.00 O ATOM 14 CB CYS A 2 -1.208 0.281 3.917 1.00 0.00 C ATOM 15 SG CYS A 2 -2.211 1.028 2.603 1.00 0.00 S ATOM 0 H CYS A 2 -0.824 2.508 4.898 1.00 0.00 H new ATOM 0 HA CYS A 2 0.877 0.288 4.471 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.115 -0.792 3.752 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.697 0.413 4.882 1.00 0.00 H new HETATM 20 N ABA A 3 0.284 2.259 1.924 1.00 0.00 N HETATM 21 CA ABA A 3 0.670 2.561 0.553 1.00 0.00 C HETATM 22 C ABA A 3 2.175 2.418 0.371 1.00 0.00 C HETATM 23 O ABA A 3 2.650 2.059 -0.707 1.00 0.00 O HETATM 24 CB ABA A 3 0.247 3.987 0.188 1.00 0.00 C HETATM 25 CG ABA A 3 -1.192 4.002 -0.133 1.00 0.00 C HETATM 0 HG3 ABA A 3 -1.761 3.663 0.733 1.00 0.00 H new HETATM 0 HB3 ABA A 3 0.825 4.343 -0.665 1.00 0.00 H new HETATM 0 HB2 ABA A 3 0.453 4.663 1.018 1.00 0.00 H new HETATM 0 HA ABA A 3 0.167 1.852 -0.104 1.00 0.00 H new ATOM 31 N SER A 4 2.918 2.701 1.432 1.00 0.00 N ATOM 32 CA SER A 4 4.370 2.602 1.379 1.00 0.00 C ATOM 33 C SER A 4 4.798 1.170 1.077 1.00 0.00 C ATOM 34 O SER A 4 5.743 0.941 0.322 1.00 0.00 O ATOM 35 CB SER A 4 4.973 3.045 2.712 1.00 0.00 C ATOM 36 OG SER A 4 4.718 4.430 2.905 1.00 0.00 O ATOM 0 H SER A 4 2.543 2.999 2.333 1.00 0.00 H new ATOM 0 HA SER A 4 4.731 3.253 0.583 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.542 2.467 3.529 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.047 2.857 2.719 1.00 0.00 H new ATOM 0 HG SER A 4 5.102 4.717 3.760 1.00 0.00 H new ATOM 42 N ASP A 5 4.097 0.209 1.673 1.00 0.00 N ATOM 43 CA ASP A 5 4.413 -1.199 1.462 1.00 0.00 C ATOM 44 C ASP A 5 3.346 -1.887 0.590 1.00 0.00 C ATOM 45 O ASP A 5 2.164 -1.543 0.659 1.00 0.00 O ATOM 46 CB ASP A 5 4.512 -1.913 2.812 1.00 0.00 C ATOM 47 CG ASP A 5 5.716 -1.395 3.591 1.00 0.00 C ATOM 48 OD1 ASP A 5 6.523 -0.697 2.998 1.00 0.00 O ATOM 49 OD2 ASP A 5 5.815 -1.705 4.766 1.00 0.00 O ATOM 0 H ASP A 5 3.312 0.379 2.302 1.00 0.00 H new ATOM 0 HA ASP A 5 5.369 -1.258 0.941 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.600 -1.750 3.386 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.604 -2.988 2.658 1.00 0.00 H new ATOM 54 N PRO A 6 3.744 -2.855 -0.221 1.00 0.00 N ATOM 55 CA PRO A 6 2.813 -3.606 -1.118 1.00 0.00 C ATOM 56 C PRO A 6 1.855 -4.493 -0.331 1.00 0.00 C ATOM 57 O PRO A 6 0.894 -5.028 -0.883 1.00 0.00 O ATOM 58 CB PRO A 6 3.739 -4.449 -2.000 1.00 0.00 C ATOM 59 CG PRO A 6 5.012 -4.582 -1.233 1.00 0.00 C ATOM 60 CD PRO A 6 5.131 -3.333 -0.371 1.00 0.00 C ATOM 0 HA PRO A 6 2.175 -2.935 -1.694 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.302 -5.426 -2.206 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.910 -3.967 -2.962 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.000 -5.480 -0.615 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.864 -4.670 -1.908 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.580 -3.559 0.596 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.761 -2.581 -0.846 1.00 0.00 H new ATOM 68 N ARG A 7 2.127 -4.642 0.960 1.00 0.00 N ATOM 69 CA ARG A 7 1.286 -5.467 1.813 1.00 0.00 C ATOM 70 C ARG A 7 -0.119 -4.879 1.908 1.00 0.00 C ATOM 71 O ARG A 7 -1.079 -5.592 2.201 1.00 0.00 O ATOM 72 CB ARG A 7 1.899 -5.563 3.214 1.00 0.00 C ATOM 73 CG ARG A 7 3.161 -6.430 3.167 1.00 0.00 C ATOM 74 CD ARG A 7 2.784 -7.899 3.382 1.00 0.00 C ATOM 75 NE ARG A 7 2.254 -8.088 4.726 1.00 0.00 N ATOM 76 CZ ARG A 7 1.715 -9.246 5.095 1.00 0.00 C ATOM 77 NH1 ARG A 7 1.653 -10.236 4.247 1.00 0.00 N ATOM 78 NH2 ARG A 7 1.248 -9.392 6.304 1.00 0.00 N ATOM 0 H ARG A 7 2.917 -4.205 1.435 1.00 0.00 H new ATOM 0 HA ARG A 7 1.222 -6.464 1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.144 -4.567 3.583 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.177 -5.992 3.909 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.662 -6.309 2.206 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.864 -6.108 3.935 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.042 -8.204 2.644 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.659 -8.532 3.235 1.00 0.00 H new ATOM 0 HE ARG A 7 2.297 -7.319 5.395 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.018 -10.121 3.301 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.240 -11.125 4.530 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.296 -8.618 6.966 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.834 -10.280 6.587 1.00 0.00 H new ATOM 92 N CYS A 8 -0.232 -3.576 1.657 1.00 0.00 N ATOM 93 CA CYS A 8 -1.527 -2.904 1.719 1.00 0.00 C ATOM 94 C CYS A 8 -2.580 -3.700 0.952 1.00 0.00 C ATOM 95 O CYS A 8 -2.267 -4.402 -0.008 1.00 0.00 O ATOM 96 CB CYS A 8 -1.419 -1.500 1.123 1.00 0.00 C ATOM 97 SG CYS A 8 -2.905 -0.551 1.541 1.00 0.00 S ATOM 0 H CYS A 8 0.550 -2.970 1.411 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.826 -2.833 2.765 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.533 -0.997 1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.306 -1.560 0.041 1.00 0.00 H new ATOM 102 N ARG A 9 -3.831 -3.582 1.384 1.00 0.00 N ATOM 103 CA ARG A 9 -4.927 -4.293 0.733 1.00 0.00 C ATOM 104 C ARG A 9 -5.051 -3.867 -0.728 1.00 0.00 C ATOM 105 O ARG A 9 -5.362 -4.682 -1.596 1.00 0.00 O ATOM 106 CB ARG A 9 -6.241 -4.010 1.463 1.00 0.00 C ATOM 107 CG ARG A 9 -6.222 -4.687 2.835 1.00 0.00 C ATOM 108 CD ARG A 9 -7.479 -4.300 3.614 1.00 0.00 C ATOM 109 NE ARG A 9 -8.671 -4.747 2.903 1.00 0.00 N ATOM 110 CZ ARG A 9 -9.105 -5.999 3.006 1.00 0.00 C ATOM 111 NH1 ARG A 9 -8.462 -6.853 3.755 1.00 0.00 N ATOM 112 NH2 ARG A 9 -10.175 -6.374 2.359 1.00 0.00 N ATOM 0 H ARG A 9 -4.111 -3.005 2.177 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.714 -5.361 0.771 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.380 -2.935 1.579 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.082 -4.379 0.876 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.174 -5.770 2.717 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.332 -4.386 3.388 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.451 -4.746 4.608 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.512 -3.219 3.751 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.181 -4.087 2.316 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.627 -6.559 4.261 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.795 -7.814 3.834 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.678 -5.706 1.775 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.508 -7.335 2.438 1.00 0.00 H new ATOM 126 N TYR A 10 -4.807 -2.586 -0.992 1.00 0.00 N ATOM 127 CA TYR A 10 -4.896 -2.063 -2.354 1.00 0.00 C ATOM 128 C TYR A 10 -3.625 -1.305 -2.722 1.00 0.00 C ATOM 129 O TYR A 10 -2.921 -0.796 -1.850 1.00 0.00 O ATOM 130 CB TYR A 10 -6.100 -1.130 -2.473 1.00 0.00 C ATOM 131 CG TYR A 10 -5.874 0.097 -1.622 1.00 0.00 C ATOM 132 CD1 TYR A 10 -6.148 0.056 -0.250 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.390 1.274 -2.205 1.00 0.00 C ATOM 134 CE1 TYR A 10 -5.939 1.193 0.539 1.00 0.00 C ATOM 135 CE2 TYR A 10 -5.182 2.411 -1.415 1.00 0.00 C ATOM 136 CZ TYR A 10 -5.456 2.371 -0.044 1.00 0.00 C ATOM 137 OH TYR A 10 -5.250 3.491 0.734 1.00 0.00 O ATOM 0 H TYR A 10 -4.548 -1.895 -0.288 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.015 -2.902 -3.039 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.248 -0.841 -3.514 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.006 -1.645 -2.153 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.521 -0.853 0.200 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.177 1.305 -3.263 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.150 1.162 1.598 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.810 3.320 -1.865 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.912 4.221 0.174 1.00 0.00 H new ATOM 147 N ARG A 11 -3.339 -1.234 -4.020 1.00 0.00 N ATOM 148 CA ARG A 11 -2.150 -0.538 -4.495 1.00 0.00 C ATOM 149 C ARG A 11 -2.345 0.973 -4.412 1.00 0.00 C ATOM 150 O ARG A 11 -3.387 1.498 -4.805 1.00 0.00 O ATOM 151 CB ARG A 11 -1.850 -0.935 -5.942 1.00 0.00 C ATOM 152 CG ARG A 11 -0.559 -0.255 -6.401 1.00 0.00 C ATOM 153 CD ARG A 11 -0.202 -0.735 -7.809 1.00 0.00 C ATOM 154 NE ARG A 11 1.006 -0.066 -8.279 1.00 0.00 N ATOM 155 CZ ARG A 11 1.548 -0.370 -9.453 1.00 0.00 C ATOM 156 NH1 ARG A 11 0.999 -1.283 -10.208 1.00 0.00 N ATOM 157 NH2 ARG A 11 2.629 0.242 -9.852 1.00 0.00 N ATOM 0 H ARG A 11 -3.911 -1.648 -4.756 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.311 -0.822 -3.860 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.751 -2.018 -6.020 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.677 -0.643 -6.589 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.684 0.828 -6.395 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.252 -0.486 -5.710 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.051 -1.814 -7.805 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.028 -0.531 -8.491 1.00 0.00 H new ATOM 0 HE ARG A 11 1.442 0.648 -7.696 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.154 -1.762 -9.896 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.415 -1.517 -11.110 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.059 0.955 -9.262 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.044 0.008 -10.754 1.00 0.00 H new HETATM 171 N ABA A 12 -1.337 1.665 -3.898 1.00 0.00 N HETATM 172 CA ABA A 12 -1.409 3.115 -3.769 1.00 0.00 C HETATM 173 C ABA A 12 -0.790 3.793 -4.987 1.00 0.00 C HETATM 174 O ABA A 12 -0.367 3.127 -5.932 1.00 0.00 O HETATM 175 CB ABA A 12 -0.673 3.561 -2.505 1.00 0.00 C HETATM 176 CG ABA A 12 -1.627 3.800 -1.410 1.00 0.00 C HETATM 0 HG3 ABA A 12 -2.173 2.881 -1.196 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -2.330 4.579 -1.704 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -0.108 4.471 -2.708 1.00 0.00 H new HETATM 0 HB2 ABA A 12 0.047 2.798 -2.208 1.00 0.00 H new HETATM 0 HA ABA A 12 -2.458 3.405 -3.701 1.00 0.00 H new ATOM 182 N ARG A 13 -0.742 5.121 -4.958 1.00 0.00 N ATOM 183 CA ARG A 13 -0.174 5.880 -6.066 1.00 0.00 C ATOM 184 C ARG A 13 1.329 6.056 -5.877 1.00 0.00 C ATOM 185 O ARG A 13 1.722 6.551 -4.833 1.00 0.00 O ATOM 186 CB ARG A 13 -0.847 7.253 -6.158 1.00 0.00 C ATOM 187 CG ARG A 13 -2.334 7.127 -5.797 1.00 0.00 C ATOM 188 CD ARG A 13 -2.999 6.092 -6.710 1.00 0.00 C ATOM 189 NE ARG A 13 -2.718 6.401 -8.108 1.00 0.00 N ATOM 190 CZ ARG A 13 -3.044 5.553 -9.077 1.00 0.00 C ATOM 191 NH1 ARG A 13 -3.628 4.423 -8.786 1.00 0.00 N ATOM 192 NH2 ARG A 13 -2.782 5.851 -10.321 1.00 0.00 N ATOM 193 OXT ARG A 13 2.067 5.696 -6.780 1.00 0.00 O ATOM 0 H ARG A 13 -1.087 5.690 -4.185 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.350 5.329 -6.990 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.357 7.954 -5.483 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.740 7.654 -7.166 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.441 6.829 -4.754 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.828 8.093 -5.905 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.632 5.094 -6.469 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.076 6.085 -6.541 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.264 7.283 -8.345 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.834 4.191 -7.814 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.878 3.772 -9.530 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.327 6.735 -10.549 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.032 5.200 -11.065 1.00 0.00 H new TER 207 ARG A 13