USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 101 hydrogens (4 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 13 DCY H : A 13 DCY N : A 12 TYR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -155:sc= -2.59! (180deg=-4!) USER MOD Single : A 3 TYR OH : rot 165:sc= -1.01 USER MOD Single : A 4 TYR OH : rot -52:sc= 0.614 USER MOD Single : A 5 LYS NZ :NH3+ -156:sc= -0.0212 (180deg=-0.263) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.848 -4.425 -6.780 1.00 0.00 N ATOM 2 CA CYS A 1 4.472 -5.348 -5.847 1.00 0.00 C ATOM 3 C CYS A 1 3.399 -5.849 -4.877 1.00 0.00 C ATOM 4 O CYS A 1 2.588 -6.703 -5.231 1.00 0.00 O ATOM 5 CB CYS A 1 5.647 -4.701 -5.112 1.00 0.00 C ATOM 6 SG CYS A 1 5.498 -2.894 -4.867 1.00 0.00 S ATOM 0 H1 CYS A 1 4.397 -4.400 -7.663 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.878 -4.740 -6.984 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.822 -3.473 -6.362 1.00 0.00 H new ATOM 0 HA CYS A 1 4.891 -6.193 -6.393 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.755 -5.178 -4.138 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.562 -4.904 -5.669 1.00 0.00 H new ATOM 11 N ILE A 2 3.431 -5.298 -3.674 1.00 0.00 N ATOM 12 CA ILE A 2 2.472 -5.678 -2.650 1.00 0.00 C ATOM 13 C ILE A 2 1.908 -4.418 -1.991 1.00 0.00 C ATOM 14 O ILE A 2 2.425 -3.320 -2.198 1.00 0.00 O ATOM 15 CB ILE A 2 3.104 -6.660 -1.662 1.00 0.00 C ATOM 16 CG1 ILE A 2 3.793 -7.811 -2.396 1.00 0.00 C ATOM 17 CG2 ILE A 2 2.071 -7.161 -0.650 1.00 0.00 C ATOM 18 CD1 ILE A 2 2.781 -8.635 -3.196 1.00 0.00 C ATOM 0 H ILE A 2 4.106 -4.591 -3.384 1.00 0.00 H new ATOM 0 HA ILE A 2 1.630 -6.208 -3.095 1.00 0.00 H new ATOM 0 HB ILE A 2 3.874 -6.131 -1.101 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.556 -7.415 -3.066 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.302 -8.453 -1.677 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.546 -7.858 0.041 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.668 -6.315 -0.093 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.262 -7.667 -1.176 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.297 -9.447 -3.708 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.034 -9.050 -2.520 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.291 -7.996 -3.930 1.00 0.00 H new ATOM 30 N TYR A 3 0.857 -4.616 -1.210 1.00 0.00 N ATOM 31 CA TYR A 3 0.218 -3.510 -0.519 1.00 0.00 C ATOM 32 C TYR A 3 1.213 -2.375 -0.263 1.00 0.00 C ATOM 33 O TYR A 3 1.874 -2.347 0.774 1.00 0.00 O ATOM 34 CB TYR A 3 -0.256 -4.068 0.824 1.00 0.00 C ATOM 35 CG TYR A 3 -1.061 -3.073 1.662 1.00 0.00 C ATOM 36 CD1 TYR A 3 -2.130 -2.403 1.100 1.00 0.00 C ATOM 37 CD2 TYR A 3 -0.721 -2.846 2.980 1.00 0.00 C ATOM 38 CE1 TYR A 3 -2.888 -1.467 1.889 1.00 0.00 C ATOM 39 CE2 TYR A 3 -1.479 -1.910 3.769 1.00 0.00 C ATOM 40 CZ TYR A 3 -2.525 -1.266 3.184 1.00 0.00 C ATOM 41 OH TYR A 3 -3.241 -0.383 3.930 1.00 0.00 O ATOM 0 H TYR A 3 0.431 -5.527 -1.040 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.600 -3.106 -1.116 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.867 -4.953 0.643 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.612 -4.392 1.398 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.397 -2.581 0.069 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.114 -3.371 3.420 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.726 -0.936 1.462 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.223 -1.723 4.802 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.034 -0.513 4.879 1.00 0.00 H new ATOM 51 N TYR A 4 1.289 -1.469 -1.227 1.00 0.00 N ATOM 52 CA TYR A 4 2.192 -0.336 -1.119 1.00 0.00 C ATOM 53 C TYR A 4 1.716 0.644 -0.044 1.00 0.00 C ATOM 54 O TYR A 4 0.522 0.734 0.235 1.00 0.00 O ATOM 55 CB TYR A 4 2.156 0.363 -2.480 1.00 0.00 C ATOM 56 CG TYR A 4 1.561 1.772 -2.440 1.00 0.00 C ATOM 57 CD1 TYR A 4 2.367 2.853 -2.145 1.00 0.00 C ATOM 58 CD2 TYR A 4 0.219 1.962 -2.699 1.00 0.00 C ATOM 59 CE1 TYR A 4 1.807 4.179 -2.108 1.00 0.00 C ATOM 60 CE2 TYR A 4 -0.340 3.288 -2.662 1.00 0.00 C ATOM 61 CZ TYR A 4 0.482 4.332 -2.369 1.00 0.00 C ATOM 62 OH TYR A 4 -0.048 5.585 -2.334 1.00 0.00 O ATOM 0 H TYR A 4 0.740 -1.497 -2.086 1.00 0.00 H new ATOM 0 HA TYR A 4 3.193 -0.668 -0.845 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.170 0.419 -2.875 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.577 -0.245 -3.174 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.417 2.704 -1.942 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.412 1.116 -2.929 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.426 5.033 -1.878 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -1.389 3.451 -2.862 1.00 0.00 H new ATOM 0 HH TYR A 4 0.182 6.014 -1.483 1.00 0.00 H new ATOM 72 N LYS A 5 2.677 1.353 0.532 1.00 0.00 N ATOM 73 CA LYS A 5 2.372 2.322 1.571 1.00 0.00 C ATOM 74 C LYS A 5 3.132 3.620 1.290 1.00 0.00 C ATOM 75 O LYS A 5 4.361 3.644 1.331 1.00 0.00 O ATOM 76 CB LYS A 5 2.652 1.731 2.953 1.00 0.00 C ATOM 77 CG LYS A 5 2.373 2.756 4.055 1.00 0.00 C ATOM 78 CD LYS A 5 3.671 3.392 4.556 1.00 0.00 C ATOM 79 CE LYS A 5 4.184 2.676 5.807 1.00 0.00 C ATOM 80 NZ LYS A 5 3.313 2.971 6.966 1.00 0.00 N ATOM 0 H LYS A 5 3.667 1.275 0.299 1.00 0.00 H new ATOM 0 HA LYS A 5 1.310 2.567 1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.032 0.848 3.107 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.691 1.405 3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.707 3.531 3.675 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.858 2.272 4.885 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.427 3.350 3.772 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.502 4.445 4.779 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.214 1.601 5.631 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.205 2.992 6.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.852 2.843 7.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.976 3.953 6.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.498 2.325 6.961 1.00 0.00 H new ATOM 94 N ASP A 6 2.369 4.666 1.012 1.00 0.00 N ATOM 95 CA ASP A 6 2.955 5.965 0.725 1.00 0.00 C ATOM 96 C ASP A 6 1.879 6.890 0.153 1.00 0.00 C ATOM 97 O ASP A 6 0.718 6.503 0.044 1.00 0.00 O ATOM 98 CB ASP A 6 4.076 5.846 -0.310 1.00 0.00 C ATOM 99 CG ASP A 6 5.437 6.374 0.147 1.00 0.00 C ATOM 100 OD1 ASP A 6 5.461 7.044 1.202 1.00 0.00 O ATOM 101 OD2 ASP A 6 6.423 6.096 -0.569 1.00 0.00 O ATOM 0 H ASP A 6 1.350 4.641 0.979 1.00 0.00 H new ATOM 0 HA ASP A 6 3.362 6.364 1.654 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.184 4.797 -0.587 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.778 6.384 -1.210 1.00 0.00 H new ATOM 106 N GLY A 7 2.305 8.095 -0.197 1.00 0.00 N ATOM 107 CA GLY A 7 1.394 9.078 -0.755 1.00 0.00 C ATOM 108 C GLY A 7 0.036 9.028 -0.052 1.00 0.00 C ATOM 109 O GLY A 7 -1.005 8.974 -0.705 1.00 0.00 O ATOM 0 H GLY A 7 3.270 8.412 -0.105 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.823 10.075 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.263 8.893 -1.821 1.00 0.00 H new ATOM 113 N GLU A 8 0.090 9.049 1.273 1.00 0.00 N ATOM 114 CA GLU A 8 -1.122 9.006 2.072 1.00 0.00 C ATOM 115 C GLU A 8 -2.142 8.056 1.440 1.00 0.00 C ATOM 116 O GLU A 8 -3.331 8.366 1.382 1.00 0.00 O ATOM 117 CB GLU A 8 -1.713 10.407 2.247 1.00 0.00 C ATOM 118 CG GLU A 8 -1.195 11.063 3.528 1.00 0.00 C ATOM 119 CD GLU A 8 -0.137 12.123 3.213 1.00 0.00 C ATOM 120 OE1 GLU A 8 -0.405 12.937 2.303 1.00 0.00 O ATOM 121 OE2 GLU A 8 0.914 12.095 3.888 1.00 0.00 O ATOM 0 H GLU A 8 0.955 9.095 1.812 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.868 8.628 3.062 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.454 11.025 1.387 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.801 10.346 2.280 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.024 11.521 4.067 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.770 10.303 4.183 1.00 0.00 H new ATOM 128 N ALA A 9 -1.639 6.919 0.982 1.00 0.00 N ATOM 129 CA ALA A 9 -2.491 5.922 0.357 1.00 0.00 C ATOM 130 C ALA A 9 -1.755 4.581 0.317 1.00 0.00 C ATOM 131 O ALA A 9 -0.540 4.530 0.500 1.00 0.00 O ATOM 132 CB ALA A 9 -2.904 6.404 -1.035 1.00 0.00 C ATOM 0 H ALA A 9 -0.652 6.666 1.031 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.404 5.779 0.936 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.543 5.656 -1.504 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.449 7.344 -0.948 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.014 6.556 -1.646 1.00 0.00 H new ATOM 138 N LEU A 10 -2.523 3.529 0.075 1.00 0.00 N ATOM 139 CA LEU A 10 -1.959 2.191 0.007 1.00 0.00 C ATOM 140 C LEU A 10 -2.718 1.374 -1.040 1.00 0.00 C ATOM 141 O LEU A 10 -3.865 1.681 -1.359 1.00 0.00 O ATOM 142 CB LEU A 10 -1.940 1.547 1.395 1.00 0.00 C ATOM 143 CG LEU A 10 -1.337 2.392 2.519 1.00 0.00 C ATOM 144 CD1 LEU A 10 -2.382 3.338 3.116 1.00 0.00 C ATOM 145 CD2 LEU A 10 -0.691 1.506 3.586 1.00 0.00 C ATOM 0 H LEU A 10 -3.531 3.576 -0.076 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.918 2.232 -0.315 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.964 1.291 1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.384 0.612 1.332 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.547 3.011 2.093 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.927 3.927 3.913 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.755 4.005 2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.210 2.756 3.522 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.270 2.132 4.373 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.444 0.843 4.013 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.102 0.911 3.133 1.00 0.00 H new ATOM 157 N LYS A 11 -2.047 0.349 -1.544 1.00 0.00 N ATOM 158 CA LYS A 11 -2.645 -0.515 -2.548 1.00 0.00 C ATOM 159 C LYS A 11 -1.586 -1.487 -3.074 1.00 0.00 C ATOM 160 O LYS A 11 -0.438 -1.103 -3.289 1.00 0.00 O ATOM 161 CB LYS A 11 -3.312 0.319 -3.644 1.00 0.00 C ATOM 162 CG LYS A 11 -3.555 -0.519 -4.900 1.00 0.00 C ATOM 163 CD LYS A 11 -2.611 -0.102 -6.030 1.00 0.00 C ATOM 164 CE LYS A 11 -2.776 -1.013 -7.249 1.00 0.00 C ATOM 165 NZ LYS A 11 -3.169 -0.221 -8.437 1.00 0.00 N ATOM 0 H LYS A 11 -1.096 0.097 -1.276 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.441 -1.116 -2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.259 0.716 -3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.682 1.174 -3.889 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.409 -1.575 -4.671 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.589 -0.403 -5.224 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.812 0.931 -6.314 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.580 -0.141 -5.680 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.842 -1.538 -7.447 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.531 -1.772 -7.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.277 -0.853 -9.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.072 0.261 -8.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.435 0.487 -8.641 1.00 0.00 H new ATOM 179 N TYR A 12 -2.011 -2.727 -3.265 1.00 0.00 N ATOM 180 CA TYR A 12 -1.114 -3.756 -3.762 1.00 0.00 C ATOM 181 C TYR A 12 -0.487 -3.342 -5.093 1.00 0.00 C ATOM 182 O TYR A 12 -1.125 -3.434 -6.140 1.00 0.00 O ATOM 183 CB TYR A 12 -1.979 -4.998 -3.984 1.00 0.00 C ATOM 184 CG TYR A 12 -1.897 -6.026 -2.854 1.00 0.00 C ATOM 185 CD1 TYR A 12 -2.627 -5.839 -1.697 1.00 0.00 C ATOM 186 CD2 TYR A 12 -1.092 -7.139 -2.990 1.00 0.00 C ATOM 187 CE1 TYR A 12 -2.549 -6.807 -0.633 1.00 0.00 C ATOM 188 CE2 TYR A 12 -1.014 -8.105 -1.926 1.00 0.00 C ATOM 189 CZ TYR A 12 -1.746 -7.892 -0.800 1.00 0.00 C ATOM 190 OH TYR A 12 -1.672 -8.806 0.206 1.00 0.00 O ATOM 0 H TYR A 12 -2.964 -3.042 -3.085 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.303 -3.932 -3.055 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -3.017 -4.688 -4.104 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.679 -5.475 -4.917 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.256 -4.968 -1.590 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.521 -7.285 -3.895 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.115 -6.674 0.277 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.388 -8.980 -2.020 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.062 -9.528 -0.052 1.00 0.00 H new HETATM 200 N DCY A 13 0.758 -2.894 -5.010 1.00 0.00 N HETATM 201 CA DCY A 13 1.479 -2.465 -6.197 1.00 0.00 C HETATM 202 C DCY A 13 0.519 -1.666 -7.080 1.00 0.00 C HETATM 203 O DCY A 13 0.835 -1.360 -8.229 1.00 0.00 O HETATM 204 CB DCY A 13 2.729 -1.659 -5.838 1.00 0.00 C HETATM 205 SG DCY A 13 3.711 -2.341 -4.452 1.00 0.00 S HETATM 0 HB3 DCY A 13 3.367 -1.593 -6.719 1.00 0.00 H new HETATM 0 HB2 DCY A 13 2.428 -0.642 -5.586 1.00 0.00 H new HETATM 0 HA DCY A 13 1.834 -3.338 -6.745 1.00 0.00 H new HETATM 0 H2 DCY A 13 1.234 -3.444 -4.295 1.00 0.00 H new TER 210 DCY A 13