USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 86 hydrogens (9 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 12 HYP HD1 : A 12 HYP OD1 : A 12 HYP CG :(short bond) USER MOD NoAdj-H: A 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -106:sc= 0.0502 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.677 -0.502 0.434 1.00 71.43 N ATOM 2 CA CYS A 1 2.367 -0.439 -0.849 1.00 75.42 C ATOM 3 C CYS A 1 2.532 1.007 -1.308 1.00 32.34 C ATOM 4 O CYS A 1 1.717 1.870 -0.981 1.00 51.21 O ATOM 5 CB CYS A 1 1.597 -1.236 -1.905 1.00 2.10 C ATOM 6 SG CYS A 1 0.044 -0.451 -2.443 1.00 11.21 S ATOM 0 H1 CYS A 1 2.358 -0.739 1.183 1.00 71.43 H new ATOM 0 H2 CYS A 1 1.242 0.420 0.640 1.00 71.43 H new ATOM 0 H3 CYS A 1 0.937 -1.232 0.395 1.00 71.43 H new ATOM 0 HA CYS A 1 3.357 -0.877 -0.723 1.00 75.42 H new ATOM 0 HB2 CYS A 1 2.238 -1.381 -2.774 1.00 2.10 H new ATOM 0 HB3 CYS A 1 1.372 -2.225 -1.506 1.00 2.10 H new ATOM 11 N CYS A 2 3.592 1.263 -2.066 1.00 40.44 N ATOM 12 CA CYS A 2 3.866 2.604 -2.570 1.00 71.33 C ATOM 13 C CYS A 2 3.751 2.647 -4.091 1.00 54.13 C ATOM 14 O CYS A 2 4.013 1.656 -4.772 1.00 73.44 O ATOM 15 CB CYS A 2 5.262 3.057 -2.141 1.00 4.34 C ATOM 16 SG CYS A 2 5.737 2.518 -0.467 1.00 22.24 S ATOM 0 H CYS A 2 4.276 0.560 -2.345 1.00 40.44 H new ATOM 0 HA CYS A 2 3.125 3.283 -2.147 1.00 71.33 H new ATOM 0 HB2 CYS A 2 5.992 2.675 -2.855 1.00 4.34 H new ATOM 0 HB3 CYS A 2 5.310 4.145 -2.188 1.00 4.34 H new ATOM 21 N ARG A 3 3.357 3.803 -4.617 1.00 31.44 N ATOM 22 CA ARG A 3 3.206 3.975 -6.056 1.00 51.43 C ATOM 23 C ARG A 3 4.486 4.529 -6.675 1.00 3.23 C ATOM 24 O ARG A 3 5.124 3.874 -7.500 1.00 20.32 O ATOM 25 CB ARG A 3 2.034 4.911 -6.359 1.00 44.50 C ATOM 26 CG ARG A 3 0.673 4.284 -6.108 1.00 50.01 C ATOM 27 CD ARG A 3 -0.282 4.544 -7.263 1.00 3.21 C ATOM 28 NE ARG A 3 -0.508 5.971 -7.475 1.00 15.33 N ATOM 29 CZ ARG A 3 -1.475 6.455 -8.247 1.00 10.23 C ATOM 30 NH1 ARG A 3 -2.300 5.631 -8.877 1.00 34.54 N ATOM 31 NH2 ARG A 3 -1.618 7.767 -8.390 1.00 22.44 N ATOM 0 H ARG A 3 3.137 4.634 -4.067 1.00 31.44 H new ATOM 0 HA ARG A 3 3.005 2.997 -6.494 1.00 51.43 H new ATOM 0 HB2 ARG A 3 2.129 5.808 -5.748 1.00 44.50 H new ATOM 0 HB3 ARG A 3 2.092 5.227 -7.401 1.00 44.50 H new ATOM 0 HG2 ARG A 3 0.787 3.210 -5.964 1.00 50.01 H new ATOM 0 HG3 ARG A 3 0.250 4.686 -5.187 1.00 50.01 H new ATOM 0 HD2 ARG A 3 0.122 4.102 -8.174 1.00 3.21 H new ATOM 0 HD3 ARG A 3 -1.234 4.052 -7.064 1.00 3.21 H new ATOM 0 HE ARG A 3 0.110 6.632 -7.005 1.00 15.33 H new ATOM 0 HH11 ARG A 3 -2.194 4.622 -8.770 1.00 34.54 H new ATOM 0 HH12 ARG A 3 -3.041 6.006 -9.469 1.00 34.54 H new ATOM 0 HH21 ARG A 3 -0.985 8.405 -7.907 1.00 22.44 H new ATOM 0 HH22 ARG A 3 -2.361 8.137 -8.983 1.00 22.44 H new ATOM 45 N LEU A 4 4.857 5.739 -6.271 1.00 55.40 N ATOM 46 CA LEU A 4 6.061 6.382 -6.785 1.00 53.45 C ATOM 47 C LEU A 4 7.261 6.085 -5.892 1.00 71.13 C ATOM 48 O LEU A 4 8.374 5.884 -6.378 1.00 13.44 O ATOM 49 CB LEU A 4 5.851 7.894 -6.890 1.00 34.00 C ATOM 50 CG LEU A 4 5.284 8.403 -8.216 1.00 30.21 C ATOM 51 CD1 LEU A 4 6.299 8.223 -9.334 1.00 74.53 C ATOM 52 CD2 LEU A 4 3.985 7.685 -8.551 1.00 72.12 C ATOM 0 H LEU A 4 4.341 6.295 -5.589 1.00 55.40 H new ATOM 0 HA LEU A 4 6.262 5.979 -7.778 1.00 53.45 H new ATOM 0 HB2 LEU A 4 5.181 8.204 -6.088 1.00 34.00 H new ATOM 0 HB3 LEU A 4 6.807 8.386 -6.714 1.00 34.00 H new ATOM 0 HG LEU A 4 5.071 9.467 -8.114 1.00 30.21 H new ATOM 0 HD11 LEU A 4 5.878 8.591 -10.270 1.00 74.53 H new ATOM 0 HD12 LEU A 4 7.204 8.783 -9.098 1.00 74.53 H new ATOM 0 HD13 LEU A 4 6.544 7.166 -9.437 1.00 74.53 H new ATOM 0 HD21 LEU A 4 3.596 8.060 -9.498 1.00 72.12 H new ATOM 0 HD22 LEU A 4 4.172 6.614 -8.634 1.00 72.12 H new ATOM 0 HD23 LEU A 4 3.255 7.866 -7.762 1.00 72.12 H new ATOM 64 N ALA A 5 7.026 6.056 -4.585 1.00 31.15 N ATOM 65 CA ALA A 5 8.086 5.778 -3.624 1.00 4.42 C ATOM 66 C ALA A 5 8.390 4.286 -3.557 1.00 61.43 C ATOM 67 O ALA A 5 9.241 3.849 -2.782 1.00 31.53 O ATOM 68 CB ALA A 5 7.703 6.303 -2.248 1.00 74.30 C ATOM 0 H ALA A 5 6.111 6.222 -4.167 1.00 31.15 H new ATOM 0 HA ALA A 5 8.988 6.291 -3.958 1.00 4.42 H new ATOM 0 HB1 ALA A 5 8.504 6.088 -1.541 1.00 74.30 H new ATOM 0 HB2 ALA A 5 7.545 7.380 -2.301 1.00 74.30 H new ATOM 0 HB3 ALA A 5 6.786 5.817 -1.916 1.00 74.30 H new ATOM 74 N CYS A 6 7.689 3.507 -4.375 1.00 21.14 N ATOM 75 CA CYS A 6 7.882 2.062 -4.408 1.00 44.33 C ATOM 76 C CYS A 6 9.339 1.715 -4.705 1.00 15.13 C ATOM 77 O CYS A 6 9.803 0.620 -4.390 1.00 41.33 O ATOM 78 CB CYS A 6 6.971 1.429 -5.462 1.00 1.25 C ATOM 79 SG CYS A 6 7.742 1.253 -7.103 1.00 11.13 S ATOM 0 H CYS A 6 6.982 3.853 -5.024 1.00 21.14 H new ATOM 0 HA CYS A 6 7.624 1.663 -3.427 1.00 44.33 H new ATOM 0 HB2 CYS A 6 6.658 0.445 -5.112 1.00 1.25 H new ATOM 0 HB3 CYS A 6 6.070 2.035 -5.559 1.00 1.25 H new ATOM 84 N GLY A 7 10.054 2.657 -5.312 1.00 71.14 N ATOM 85 CA GLY A 7 11.449 2.432 -5.641 1.00 44.11 C ATOM 86 C GLY A 7 12.362 2.605 -4.444 1.00 3.15 C ATOM 87 O GLY A 7 13.530 2.215 -4.482 1.00 42.20 O ATOM 0 H GLY A 7 9.692 3.572 -5.582 1.00 71.14 H new ATOM 0 HA2 GLY A 7 11.567 1.425 -6.041 1.00 44.11 H new ATOM 0 HA3 GLY A 7 11.750 3.125 -6.427 1.00 44.11 H new ATOM 91 N LEU A 8 11.831 3.193 -3.377 1.00 23.51 N ATOM 92 CA LEU A 8 12.607 3.418 -2.162 1.00 51.32 C ATOM 93 C LEU A 8 12.478 2.237 -1.206 1.00 73.21 C ATOM 94 O LEU A 8 12.029 2.390 -0.071 1.00 4.02 O ATOM 95 CB LEU A 8 12.145 4.702 -1.470 1.00 64.00 C ATOM 96 CG LEU A 8 12.668 6.010 -2.065 1.00 13.32 C ATOM 97 CD1 LEU A 8 11.785 6.463 -3.218 1.00 31.54 C ATOM 98 CD2 LEU A 8 12.745 7.089 -0.995 1.00 11.35 C ATOM 0 H LEU A 8 10.867 3.522 -3.329 1.00 23.51 H new ATOM 0 HA LEU A 8 13.655 3.520 -2.443 1.00 51.32 H new ATOM 0 HB2 LEU A 8 11.055 4.728 -1.487 1.00 64.00 H new ATOM 0 HB3 LEU A 8 12.447 4.656 -0.424 1.00 64.00 H new ATOM 0 HG LEU A 8 13.673 5.835 -2.450 1.00 13.32 H new ATOM 0 HD11 LEU A 8 12.173 7.395 -3.629 1.00 31.54 H new ATOM 0 HD12 LEU A 8 11.780 5.698 -3.995 1.00 31.54 H new ATOM 0 HD13 LEU A 8 10.768 6.620 -2.858 1.00 31.54 H new ATOM 0 HD21 LEU A 8 13.119 8.013 -1.436 1.00 11.35 H new ATOM 0 HD22 LEU A 8 11.752 7.261 -0.580 1.00 11.35 H new ATOM 0 HD23 LEU A 8 13.419 6.767 -0.201 1.00 11.35 H new ATOM 110 N GLY A 9 12.876 1.057 -1.673 1.00 40.44 N ATOM 111 CA GLY A 9 12.799 -0.133 -0.847 1.00 13.35 C ATOM 112 C GLY A 9 11.372 -0.500 -0.491 1.00 14.21 C ATOM 113 O GLY A 9 11.115 -1.070 0.570 1.00 62.11 O ATOM 0 H GLY A 9 13.251 0.905 -2.609 1.00 40.44 H new ATOM 0 HA2 GLY A 9 13.265 -0.967 -1.372 1.00 13.35 H new ATOM 0 HA3 GLY A 9 13.369 0.026 0.068 1.00 13.35 H new ATOM 117 N CYS A 10 10.439 -0.171 -1.379 1.00 21.14 N ATOM 118 CA CYS A 10 9.030 -0.467 -1.153 1.00 34.40 C ATOM 119 C CYS A 10 8.421 -1.169 -2.363 1.00 72.35 C ATOM 120 O CYS A 10 7.852 -0.527 -3.247 1.00 11.55 O ATOM 121 CB CYS A 10 8.258 0.819 -0.854 1.00 52.53 C ATOM 122 SG CYS A 10 6.454 0.594 -0.734 1.00 61.13 S ATOM 0 H CYS A 10 10.634 0.301 -2.262 1.00 21.14 H new ATOM 0 HA CYS A 10 8.958 -1.134 -0.294 1.00 34.40 H new ATOM 0 HB2 CYS A 10 8.624 1.240 0.083 1.00 52.53 H new ATOM 0 HB3 CYS A 10 8.471 1.548 -1.636 1.00 52.53 H new ATOM 127 N HIS A 11 8.544 -2.492 -2.397 1.00 62.44 N ATOM 128 CA HIS A 11 8.005 -3.283 -3.499 1.00 5.52 C ATOM 129 C HIS A 11 7.322 -4.544 -2.979 1.00 54.52 C ATOM 130 O HIS A 11 7.539 -4.975 -1.847 1.00 64.50 O ATOM 131 CB HIS A 11 9.119 -3.658 -4.477 1.00 31.30 C ATOM 132 CG HIS A 11 10.477 -3.712 -3.847 1.00 53.32 C ATOM 133 ND1 HIS A 11 11.400 -2.694 -3.962 1.00 62.22 N ATOM 134 CD2 HIS A 11 11.065 -4.668 -3.091 1.00 51.01 C ATOM 135 CE1 HIS A 11 12.498 -3.023 -3.306 1.00 24.03 C ATOM 136 NE2 HIS A 11 12.321 -4.216 -2.767 1.00 74.15 N ATOM 0 H HIS A 11 9.012 -3.039 -1.675 1.00 62.44 H new ATOM 0 HA HIS A 11 7.263 -2.678 -4.020 1.00 5.52 H new ATOM 0 HB2 HIS A 11 8.893 -4.629 -4.917 1.00 31.30 H new ATOM 0 HB3 HIS A 11 9.134 -2.934 -5.292 1.00 31.30 H new ATOM 0 HD2 HIS A 11 10.628 -5.611 -2.797 1.00 51.01 H new ATOM 0 HE1 HIS A 11 13.390 -2.419 -3.224 1.00 24.03 H new ATOM 0 HE2 HIS A 11 13.005 -4.719 -2.202 1.00 74.15 H new HETATM 144 N HYP A 12 6.474 -5.149 -3.824 1.00 53.42 N HETATM 145 CA HYP A 12 6.206 -4.643 -5.174 1.00 61.30 C HETATM 146 C HYP A 12 5.415 -3.340 -5.159 1.00 10.23 C HETATM 147 O HYP A 12 4.883 -2.937 -4.124 1.00 51.40 O HETATM 148 CB HYP A 12 5.381 -5.762 -5.815 1.00 31.25 C HETATM 149 CG HYP A 12 4.735 -6.461 -4.668 1.00 2.51 C HETATM 150 CD HYP A 12 5.711 -6.372 -3.527 1.00 33.41 C HETATM 151 OD1 HYP A 12 4.551 -7.493 -4.924 1.00 63.52 O HETATM 0 HD23 HYP A 12 6.358 -7.248 -3.483 1.00 33.41 H new HETATM 0 HD22 HYP A 12 5.201 -6.304 -2.566 1.00 33.41 H new HETATM 0 HG HYP A 12 3.777 -6.011 -4.407 1.00 2.51 H new HETATM 0 HB3 HYP A 12 4.637 -5.361 -6.504 1.00 31.25 H new HETATM 0 HB2 HYP A 12 6.013 -6.441 -6.388 1.00 31.25 H new HETATM 0 HA HYP A 12 7.125 -4.411 -5.712 1.00 61.30 H new ATOM 159 N CYS A 13 5.341 -2.685 -6.312 1.00 52.53 N ATOM 160 CA CYS A 13 4.615 -1.426 -6.432 1.00 75.13 C ATOM 161 C CYS A 13 3.155 -1.674 -6.804 1.00 3.43 C ATOM 162 O CYS A 13 2.844 -2.676 -7.459 1.00 31.53 O ATOM 163 CB CYS A 13 5.275 -0.530 -7.482 1.00 74.22 C ATOM 164 SG CYS A 13 7.085 -0.708 -7.579 1.00 60.13 S ATOM 0 H CYS A 13 5.775 -3.005 -7.178 1.00 52.53 H new ATOM 0 HA CYS A 13 4.646 -0.924 -5.465 1.00 75.13 H new ATOM 0 HB2 CYS A 13 4.846 -0.755 -8.458 1.00 74.22 H new ATOM 0 HB3 CYS A 13 5.034 0.510 -7.260 1.00 74.22 H new ATOM 169 N CYS A 14 2.283 -0.765 -6.386 1.00 14.12 N ATOM 170 CA CYS A 14 0.850 -0.899 -6.655 1.00 20.40 C ATOM 171 C CYS A 14 0.517 -0.154 -7.956 1.00 11.42 C ATOM 172 O CYS A 14 0.895 1.005 -8.147 1.00 1.12 O ATOM 173 CB CYS A 14 0.060 -0.301 -5.485 1.00 53.42 C ATOM 174 SG CYS A 14 -0.363 -1.504 -4.168 1.00 22.21 S ATOM 0 H CYS A 14 2.538 0.071 -5.861 1.00 14.12 H new ATOM 0 HA CYS A 14 0.582 -1.950 -6.763 1.00 20.40 H new ATOM 0 HB2 CYS A 14 0.641 0.511 -5.047 1.00 53.42 H new ATOM 0 HB3 CYS A 14 -0.861 0.138 -5.870 1.00 53.42 H new HETATM 179 N NH2 A 15 -0.212 -0.845 -8.826 1.00 42.11 N TER 182 NH2 A 15