USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 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+ 141:sc= 0.125 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 3.697 -9.857 -2.650 1.00 0.00 N ATOM 2 CA CYS A 1 2.494 -9.159 -3.072 1.00 0.00 C ATOM 3 C CYS A 1 2.622 -7.691 -2.662 1.00 0.00 C ATOM 4 O CYS A 1 3.408 -7.356 -1.776 1.00 0.00 O ATOM 5 CB CYS A 1 1.233 -9.805 -2.494 1.00 0.00 C ATOM 6 SG CYS A 1 0.213 -10.717 -3.709 1.00 0.00 S ATOM 0 H1 CYS A 1 3.444 -10.801 -2.295 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.344 -9.953 -3.458 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.165 -9.317 -1.894 1.00 0.00 H new ATOM 0 HA CYS A 1 2.393 -9.225 -4.155 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.525 -10.490 -1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.620 -9.028 -2.037 1.00 0.00 H new ATOM 11 N ILE A 2 1.838 -6.854 -3.325 1.00 0.00 N ATOM 12 CA ILE A 2 1.853 -5.429 -3.041 1.00 0.00 C ATOM 13 C ILE A 2 1.124 -5.168 -1.722 1.00 0.00 C ATOM 14 O ILE A 2 0.358 -6.010 -1.255 1.00 0.00 O ATOM 15 CB ILE A 2 1.286 -4.640 -4.223 1.00 0.00 C ATOM 16 CG1 ILE A 2 2.181 -4.781 -5.456 1.00 0.00 C ATOM 17 CG2 ILE A 2 1.055 -3.176 -3.845 1.00 0.00 C ATOM 18 CD1 ILE A 2 2.184 -6.220 -5.972 1.00 0.00 C ATOM 0 H ILE A 2 1.188 -7.136 -4.059 1.00 0.00 H new ATOM 0 HA ILE A 2 2.877 -5.077 -2.915 1.00 0.00 H new ATOM 0 HB ILE A 2 0.315 -5.062 -4.481 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.832 -4.111 -6.241 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.198 -4.478 -5.207 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.652 -2.638 -4.703 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.348 -3.121 -3.017 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.000 -2.724 -3.545 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.828 -6.291 -6.848 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.557 -6.885 -5.193 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.169 -6.511 -6.243 1.00 0.00 H new ATOM 30 N TYR A 3 1.388 -3.999 -1.157 1.00 0.00 N ATOM 31 CA TYR A 3 0.767 -3.617 0.100 1.00 0.00 C ATOM 32 C TYR A 3 1.080 -2.161 0.446 1.00 0.00 C ATOM 33 O TYR A 3 1.185 -1.807 1.619 1.00 0.00 O ATOM 34 CB TYR A 3 1.380 -4.526 1.166 1.00 0.00 C ATOM 35 CG TYR A 3 2.709 -4.016 1.729 1.00 0.00 C ATOM 36 CD1 TYR A 3 3.548 -3.260 0.938 1.00 0.00 C ATOM 37 CD2 TYR A 3 3.067 -4.314 3.028 1.00 0.00 C ATOM 38 CE1 TYR A 3 4.799 -2.779 1.468 1.00 0.00 C ATOM 39 CE2 TYR A 3 4.317 -3.833 3.559 1.00 0.00 C ATOM 40 CZ TYR A 3 5.121 -3.090 2.752 1.00 0.00 C ATOM 41 OH TYR A 3 6.302 -2.637 3.252 1.00 0.00 O ATOM 0 H TYR A 3 2.024 -3.303 -1.547 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.317 -3.717 0.039 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.670 -4.639 1.985 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.534 -5.517 0.739 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.268 -3.028 -0.079 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.410 -4.908 3.647 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.465 -2.185 0.860 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.609 -4.057 4.574 1.00 0.00 H new ATOM 0 HH TYR A 3 6.400 -2.934 4.181 1.00 0.00 H new ATOM 51 N TYR A 4 1.222 -1.355 -0.596 1.00 0.00 N ATOM 52 CA TYR A 4 1.521 0.055 -0.418 1.00 0.00 C ATOM 53 C TYR A 4 0.791 0.621 0.803 1.00 0.00 C ATOM 54 O TYR A 4 -0.235 0.085 1.220 1.00 0.00 O ATOM 55 CB TYR A 4 1.006 0.759 -1.675 1.00 0.00 C ATOM 56 CG TYR A 4 2.044 1.654 -2.355 1.00 0.00 C ATOM 57 CD1 TYR A 4 2.924 1.118 -3.272 1.00 0.00 C ATOM 58 CD2 TYR A 4 2.098 3.000 -2.051 1.00 0.00 C ATOM 59 CE1 TYR A 4 3.900 1.962 -3.912 1.00 0.00 C ATOM 60 CE2 TYR A 4 3.075 3.844 -2.691 1.00 0.00 C ATOM 61 CZ TYR A 4 3.927 3.282 -3.590 1.00 0.00 C ATOM 62 OH TYR A 4 4.849 4.080 -4.195 1.00 0.00 O ATOM 0 H TYR A 4 1.135 -1.653 -1.568 1.00 0.00 H new ATOM 0 HA TYR A 4 2.590 0.203 -0.264 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.667 0.007 -2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.138 1.363 -1.411 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.881 0.065 -3.510 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.408 3.420 -1.334 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.595 1.555 -4.632 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.129 4.898 -2.462 1.00 0.00 H new ATOM 0 HH TYR A 4 4.751 4.999 -3.869 1.00 0.00 H new ATOM 72 N LYS A 5 1.349 1.695 1.341 1.00 0.00 N ATOM 73 CA LYS A 5 0.765 2.338 2.506 1.00 0.00 C ATOM 74 C LYS A 5 1.560 3.602 2.839 1.00 0.00 C ATOM 75 O LYS A 5 1.896 3.840 3.997 1.00 0.00 O ATOM 76 CB LYS A 5 0.664 1.350 3.670 1.00 0.00 C ATOM 77 CG LYS A 5 -0.083 1.970 4.852 1.00 0.00 C ATOM 78 CD LYS A 5 0.463 1.445 6.182 1.00 0.00 C ATOM 79 CE LYS A 5 1.684 2.251 6.629 1.00 0.00 C ATOM 80 NZ LYS A 5 1.264 3.436 7.411 1.00 0.00 N ATOM 0 H LYS A 5 2.200 2.136 0.992 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.257 2.651 2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.148 0.448 3.342 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.663 1.049 3.984 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.013 3.055 4.818 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.146 1.741 4.775 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.313 1.500 6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.734 0.394 6.079 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.340 1.624 7.232 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.257 2.567 5.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.104 3.972 7.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.656 4.042 6.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.736 3.127 8.252 1.00 0.00 H new ATOM 94 N ASP A 6 1.837 4.377 1.801 1.00 0.00 N ATOM 95 CA ASP A 6 2.587 5.611 1.968 1.00 0.00 C ATOM 96 C ASP A 6 2.165 6.610 0.888 1.00 0.00 C ATOM 97 O ASP A 6 1.318 6.303 0.051 1.00 0.00 O ATOM 98 CB ASP A 6 4.090 5.366 1.825 1.00 0.00 C ATOM 99 CG ASP A 6 4.471 4.204 0.906 1.00 0.00 C ATOM 100 OD1 ASP A 6 4.070 3.066 1.235 1.00 0.00 O ATOM 101 OD2 ASP A 6 5.153 4.479 -0.104 1.00 0.00 O ATOM 0 H ASP A 6 1.556 4.175 0.842 1.00 0.00 H new ATOM 0 HA ASP A 6 2.379 6.000 2.965 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.557 6.276 1.448 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.508 5.179 2.814 1.00 0.00 H new ATOM 106 N GLY A 7 2.776 7.784 0.943 1.00 0.00 N ATOM 107 CA GLY A 7 2.475 8.830 -0.020 1.00 0.00 C ATOM 108 C GLY A 7 0.972 9.106 -0.076 1.00 0.00 C ATOM 109 O GLY A 7 0.360 9.019 -1.140 1.00 0.00 O ATOM 0 H GLY A 7 3.478 8.034 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.006 9.742 0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.831 8.534 -1.007 1.00 0.00 H new ATOM 113 N GLU A 8 0.420 9.436 1.082 1.00 0.00 N ATOM 114 CA GLU A 8 -1.001 9.727 1.178 1.00 0.00 C ATOM 115 C GLU A 8 -1.799 8.778 0.282 1.00 0.00 C ATOM 116 O GLU A 8 -2.781 9.184 -0.338 1.00 0.00 O ATOM 117 CB GLU A 8 -1.287 11.187 0.823 1.00 0.00 C ATOM 118 CG GLU A 8 -1.758 11.968 2.052 1.00 0.00 C ATOM 119 CD GLU A 8 -0.569 12.432 2.896 1.00 0.00 C ATOM 120 OE1 GLU A 8 -0.144 11.635 3.762 1.00 0.00 O ATOM 121 OE2 GLU A 8 -0.112 13.570 2.658 1.00 0.00 O ATOM 0 H GLU A 8 0.931 9.508 1.962 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.315 9.571 2.210 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.387 11.649 0.417 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.048 11.233 0.044 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.343 12.832 1.736 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.415 11.342 2.656 1.00 0.00 H new ATOM 128 N ALA A 9 -1.347 7.534 0.241 1.00 0.00 N ATOM 129 CA ALA A 9 -2.006 6.524 -0.570 1.00 0.00 C ATOM 130 C ALA A 9 -1.546 5.136 -0.122 1.00 0.00 C ATOM 131 O ALA A 9 -0.600 5.012 0.654 1.00 0.00 O ATOM 132 CB ALA A 9 -1.715 6.786 -2.049 1.00 0.00 C ATOM 0 H ALA A 9 -0.532 7.202 0.756 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.087 6.571 -0.438 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.209 6.028 -2.657 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.088 7.772 -2.324 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.639 6.744 -2.221 1.00 0.00 H new ATOM 138 N LEU A 10 -2.236 4.125 -0.632 1.00 0.00 N ATOM 139 CA LEU A 10 -1.909 2.750 -0.294 1.00 0.00 C ATOM 140 C LEU A 10 -2.449 1.821 -1.382 1.00 0.00 C ATOM 141 O LEU A 10 -3.207 2.249 -2.251 1.00 0.00 O ATOM 142 CB LEU A 10 -2.411 2.410 1.111 1.00 0.00 C ATOM 143 CG LEU A 10 -3.894 2.050 1.223 1.00 0.00 C ATOM 144 CD1 LEU A 10 -4.759 3.031 0.430 1.00 0.00 C ATOM 145 CD2 LEU A 10 -4.138 0.598 0.802 1.00 0.00 C ATOM 0 H LEU A 10 -3.020 4.231 -1.276 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.828 2.611 -0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.825 1.574 1.493 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.214 3.262 1.762 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.189 2.136 2.269 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.808 2.752 0.527 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.615 4.039 0.818 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.472 3.002 -0.621 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.200 0.367 0.891 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.822 0.461 -0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.566 -0.069 1.447 1.00 0.00 H new ATOM 157 N LYS A 11 -2.038 0.564 -1.300 1.00 0.00 N ATOM 158 CA LYS A 11 -2.471 -0.431 -2.267 1.00 0.00 C ATOM 159 C LYS A 11 -2.023 -1.818 -1.801 1.00 0.00 C ATOM 160 O LYS A 11 -1.130 -1.937 -0.964 1.00 0.00 O ATOM 161 CB LYS A 11 -1.978 -0.064 -3.668 1.00 0.00 C ATOM 162 CG LYS A 11 -2.567 -1.008 -4.720 1.00 0.00 C ATOM 163 CD LYS A 11 -2.215 -0.541 -6.134 1.00 0.00 C ATOM 164 CE LYS A 11 -3.465 -0.082 -6.886 1.00 0.00 C ATOM 165 NZ LYS A 11 -4.238 -1.249 -7.368 1.00 0.00 N ATOM 0 H LYS A 11 -1.409 0.211 -0.578 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.559 -0.453 -2.331 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.258 0.964 -3.899 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.890 -0.112 -3.699 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.187 -2.017 -4.561 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.650 -1.054 -4.607 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.496 0.277 -6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.735 -1.353 -6.680 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.087 0.528 -6.231 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.179 0.546 -7.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.083 -0.919 -7.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.647 -1.816 -8.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.527 -1.833 -6.557 1.00 0.00 H new ATOM 179 N TYR A 12 -2.666 -2.831 -2.363 1.00 0.00 N ATOM 180 CA TYR A 12 -2.346 -4.205 -2.014 1.00 0.00 C ATOM 181 C TYR A 12 -2.923 -5.179 -3.043 1.00 0.00 C ATOM 182 O TYR A 12 -3.963 -4.910 -3.644 1.00 0.00 O ATOM 183 CB TYR A 12 -3.008 -4.462 -0.659 1.00 0.00 C ATOM 184 CG TYR A 12 -2.646 -5.812 -0.037 1.00 0.00 C ATOM 185 CD1 TYR A 12 -3.281 -6.961 -0.463 1.00 0.00 C ATOM 186 CD2 TYR A 12 -1.684 -5.881 0.951 1.00 0.00 C ATOM 187 CE1 TYR A 12 -2.940 -8.232 0.123 1.00 0.00 C ATOM 188 CE2 TYR A 12 -1.345 -7.151 1.538 1.00 0.00 C ATOM 189 CZ TYR A 12 -1.989 -8.264 1.094 1.00 0.00 C ATOM 190 OH TYR A 12 -1.667 -9.463 1.648 1.00 0.00 O ATOM 0 H TYR A 12 -3.406 -2.728 -3.057 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.266 -4.353 -1.986 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.722 -3.667 0.030 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -4.090 -4.407 -0.778 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.034 -6.907 -1.236 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.186 -4.982 1.283 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.429 -9.139 -0.202 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.596 -7.219 2.313 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.972 -9.334 2.327 1.00 0.00 H new HETATM 200 N DCY A 13 -2.223 -6.292 -3.215 1.00 0.00 N HETATM 201 CA DCY A 13 -2.654 -7.307 -4.161 1.00 0.00 C HETATM 202 C DCY A 13 -3.106 -6.608 -5.444 1.00 0.00 C HETATM 203 O DCY A 13 -4.281 -6.276 -5.593 1.00 0.00 O HETATM 204 CB DCY A 13 -1.551 -8.334 -4.429 1.00 0.00 C HETATM 205 SG DCY A 13 -1.707 -9.893 -3.484 1.00 0.00 S HETATM 0 HB3 DCY A 13 -1.545 -8.570 -5.493 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -0.587 -7.880 -4.197 1.00 0.00 H new HETATM 0 HA DCY A 13 -3.489 -7.868 -3.741 1.00 0.00 H new HETATM 0 H2 DCY A 13 -1.884 -6.566 -2.293 1.00 0.00 H new TER 210 DCY A 13