USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 84 hydrogens (13 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 4 PBF H2 : A 4 PBF N : A 3 CYS C :(H bumps) USER MOD Set 1.1: A 3 CYS SG : rot 85:sc= -11! USER MOD Set 1.2: A 13 CYS SG : rot 162:sc= -11.6! USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.653 6.076 1.893 1.00 0.00 N ATOM 2 CA GLU A 1 -2.240 6.402 1.979 1.00 0.00 C ATOM 3 C GLU A 1 -1.391 5.156 1.718 1.00 0.00 C ATOM 4 O GLU A 1 -1.635 4.101 2.302 1.00 0.00 O ATOM 5 CB GLU A 1 -1.902 7.022 3.336 1.00 0.00 C ATOM 6 CG GLU A 1 -0.731 8.000 3.215 1.00 0.00 C ATOM 7 CD GLU A 1 -0.183 8.372 4.594 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.009 7.489 5.444 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.046 9.629 4.769 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.218 6.931 2.072 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.868 5.712 0.943 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.886 5.352 2.602 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.010 7.141 1.212 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.775 7.542 3.730 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -1.651 6.235 4.047 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.060 7.553 2.614 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.057 8.900 2.694 1.00 0.00 H new ATOM 17 N CYS A 2 -0.412 5.319 0.841 1.00 0.00 N ATOM 18 CA CYS A 2 0.475 4.220 0.496 1.00 0.00 C ATOM 19 C CYS A 2 1.159 4.554 -0.831 1.00 0.00 C ATOM 20 O CYS A 2 0.547 4.447 -1.893 1.00 0.00 O ATOM 21 CB CYS A 2 -0.274 2.888 0.433 1.00 0.00 C ATOM 22 SG CYS A 2 0.033 1.768 1.847 1.00 0.00 S ATOM 0 H CYS A 2 -0.213 6.195 0.359 1.00 0.00 H new ATOM 0 HA CYS A 2 1.230 4.100 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.343 3.091 0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.004 2.374 -0.487 1.00 0.00 H new ATOM 27 N CYS A 3 2.419 4.950 -0.728 1.00 0.00 N ATOM 28 CA CYS A 3 3.192 5.300 -1.907 1.00 0.00 C ATOM 29 C CYS A 3 4.515 4.532 -1.859 1.00 0.00 C ATOM 30 O CYS A 3 5.583 5.134 -1.762 1.00 0.00 O ATOM 31 CB CYS A 3 3.413 6.810 -2.011 1.00 0.00 C ATOM 32 SG CYS A 3 4.243 7.360 -3.547 1.00 0.00 S ATOM 0 H CYS A 3 2.924 5.036 0.154 1.00 0.00 H new ATOM 0 HA CYS A 3 2.640 5.017 -2.804 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.447 7.310 -1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.007 7.136 -1.157 1.00 0.00 H new ATOM 0 HG CYS A 3 3.359 7.508 -4.489 1.00 0.00 H new HETATM 37 N PBF A 4 4.449 3.188 -1.926 1.00 0.00 N HETATM 38 C PBF A 4 5.226 0.828 -2.604 1.00 0.00 C HETATM 39 O PBF A 4 4.133 0.360 -2.272 1.00 0.00 O HETATM 40 CA PBF A 4 5.620 2.304 -2.241 1.00 0.00 C HETATM 41 CB PBF A 4 6.803 2.408 -1.214 1.00 0.00 C HETATM 42 CG PBF A 4 6.737 1.519 0.053 1.00 0.00 C HETATM 43 CD1 PBF A 4 7.862 1.338 0.861 1.00 0.00 C HETATM 44 CD2 PBF A 4 5.505 1.013 0.473 1.00 0.00 C HETATM 45 CE1 PBF A 4 7.737 0.737 2.110 1.00 0.00 C HETATM 46 CE2 PBF A 4 5.387 0.390 1.712 1.00 0.00 C HETATM 47 CZ PBF A 4 6.494 0.272 2.569 1.00 0.00 C HETATM 48 CN1 PBF A 4 6.380 -0.258 3.989 1.00 0.00 C HETATM 49 ON2 PBF A 4 7.393 -0.156 4.699 1.00 0.00 O HETATM 50 CT PBF A 4 5.135 -0.869 4.619 1.00 0.00 C HETATM 51 CI1 PBF A 4 3.900 -0.210 4.471 1.00 0.00 C HETATM 52 CI2 PBF A 4 5.161 -2.055 5.372 1.00 0.00 C HETATM 53 CK1 PBF A 4 2.737 -0.730 5.031 1.00 0.00 C HETATM 54 CK2 PBF A 4 3.997 -2.576 5.932 1.00 0.00 C HETATM 55 CL PBF A 4 2.789 -1.913 5.758 1.00 0.00 C HETATM 0 HK2 PBF A 4 4.034 -3.502 6.506 1.00 0.00 H new HETATM 0 HK1 PBF A 4 1.788 -0.211 4.900 1.00 0.00 H new HETATM 0 HI2 PBF A 4 6.107 -2.576 5.520 1.00 0.00 H new HETATM 0 HI1 PBF A 4 3.854 0.723 3.909 1.00 0.00 H new HETATM 0 HE2 PBF A 4 4.422 -0.012 2.022 1.00 0.00 H new HETATM 0 HE1 PBF A 4 8.618 0.625 2.742 1.00 0.00 H new HETATM 0 HD2 PBF A 4 4.632 1.106 -0.173 1.00 0.00 H new HETATM 0 HD1 PBF A 4 8.840 1.668 0.512 1.00 0.00 H new HETATM 0 HCL PBF A 4 1.878 -2.323 6.194 1.00 0.00 H new HETATM 0 HCA PBF A 4 6.025 2.719 -3.164 1.00 0.00 H new HETATM 0 HB3 PBF A 4 7.727 2.172 -1.742 1.00 0.00 H new HETATM 0 HB2 PBF A 4 6.877 3.447 -0.891 1.00 0.00 H new HETATM 0 H PBF A 4 3.502 2.811 -1.960 1.00 0.00 H new ATOM 69 N PRO A 5 6.164 0.152 -3.314 1.00 0.00 N ATOM 70 CA PRO A 5 5.937 -1.216 -3.748 1.00 0.00 C ATOM 71 C PRO A 5 6.074 -2.192 -2.577 1.00 0.00 C ATOM 72 O PRO A 5 5.926 -3.401 -2.751 1.00 0.00 O ATOM 73 CB PRO A 5 6.962 -1.457 -4.844 1.00 0.00 C ATOM 74 CG PRO A 5 8.024 -0.383 -4.665 1.00 0.00 C ATOM 75 CD PRO A 5 7.465 0.672 -3.724 1.00 0.00 C ATOM 0 HA PRO A 5 4.927 -1.375 -4.124 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.396 -2.453 -4.761 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.502 -1.391 -5.830 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.938 -0.814 -4.256 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.284 0.061 -5.626 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.119 0.823 -2.865 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.367 1.636 -4.223 1.00 0.00 H new ATOM 83 N ALA A 6 6.355 -1.631 -1.410 1.00 0.00 N ATOM 84 CA ALA A 6 6.513 -2.436 -0.211 1.00 0.00 C ATOM 85 C ALA A 6 5.214 -2.400 0.597 1.00 0.00 C ATOM 86 O ALA A 6 5.159 -2.914 1.713 1.00 0.00 O ATOM 87 CB ALA A 6 7.713 -1.928 0.591 1.00 0.00 C ATOM 0 H ALA A 6 6.477 -0.628 -1.269 1.00 0.00 H new ATOM 0 HA ALA A 6 6.711 -3.476 -0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.831 -2.532 1.491 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.615 -2.002 -0.017 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.549 -0.888 0.872 1.00 0.00 H new ATOM 93 N CYS A 7 4.201 -1.788 0.002 1.00 0.00 N ATOM 94 CA CYS A 7 2.906 -1.679 0.652 1.00 0.00 C ATOM 95 C CYS A 7 2.101 -2.941 0.336 1.00 0.00 C ATOM 96 O CYS A 7 1.120 -3.241 1.014 1.00 0.00 O ATOM 97 CB CYS A 7 2.166 -0.408 0.228 1.00 0.00 C ATOM 98 SG CYS A 7 1.965 0.841 1.550 1.00 0.00 S ATOM 0 H CYS A 7 4.251 -1.362 -0.924 1.00 0.00 H new ATOM 0 HA CYS A 7 3.043 -1.598 1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.703 0.048 -0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.179 -0.686 -0.143 1.00 0.00 H new ATOM 103 N GLY A 8 2.547 -3.646 -0.693 1.00 0.00 N ATOM 104 CA GLY A 8 1.880 -4.869 -1.107 1.00 0.00 C ATOM 105 C GLY A 8 1.259 -4.711 -2.497 1.00 0.00 C ATOM 106 O GLY A 8 1.960 -4.419 -3.465 1.00 0.00 O ATOM 0 H GLY A 8 3.362 -3.394 -1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.594 -5.692 -1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.105 -5.127 -0.385 1.00 0.00 H new ATOM 110 N ARG A 9 -0.050 -4.911 -2.551 1.00 0.00 N ATOM 111 CA ARG A 9 -0.773 -4.795 -3.806 1.00 0.00 C ATOM 112 C ARG A 9 -1.825 -3.688 -3.711 1.00 0.00 C ATOM 113 O ARG A 9 -2.630 -3.512 -4.625 1.00 0.00 O ATOM 114 CB ARG A 9 -1.461 -6.113 -4.169 1.00 0.00 C ATOM 115 CG ARG A 9 -2.625 -6.404 -3.219 1.00 0.00 C ATOM 116 CD ARG A 9 -3.227 -7.782 -3.497 1.00 0.00 C ATOM 117 NE ARG A 9 -3.896 -8.297 -2.281 1.00 0.00 N ATOM 118 CZ ARG A 9 -3.254 -8.585 -1.129 1.00 0.00 C ATOM 119 NH1 ARG A 9 -1.919 -8.412 -1.026 1.00 0.00 N ATOM 120 NH2 ARG A 9 -3.951 -9.040 -0.104 1.00 0.00 N ATOM 0 H ARG A 9 -0.628 -5.153 -1.746 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.050 -4.549 -4.584 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.827 -6.066 -5.195 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.739 -6.928 -4.126 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.278 -6.356 -2.187 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.392 -5.638 -3.333 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.943 -7.717 -4.316 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.445 -8.473 -3.812 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.905 -8.443 -2.316 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.387 -8.061 -1.823 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.442 -8.632 -0.152 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.959 -9.169 -0.190 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.481 -9.262 0.774 1.00 0.00 H new ATOM 133 N HIS A 10 -1.784 -2.970 -2.599 1.00 0.00 N ATOM 134 CA HIS A 10 -2.723 -1.884 -2.373 1.00 0.00 C ATOM 135 C HIS A 10 -1.998 -0.543 -2.501 1.00 0.00 C ATOM 136 O HIS A 10 -2.490 0.480 -2.029 1.00 0.00 O ATOM 137 CB HIS A 10 -3.432 -2.050 -1.027 1.00 0.00 C ATOM 138 CG HIS A 10 -4.931 -1.881 -1.098 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.628 -1.020 -0.268 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.857 -2.470 -1.907 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.915 -1.097 -0.572 1.00 0.00 C ATOM 142 NE2 HIS A 10 -7.055 -1.996 -1.588 1.00 0.00 N ATOM 0 H HIS A 10 -1.115 -3.119 -1.844 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.503 -1.909 -3.134 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.207 -3.039 -0.629 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.028 -1.323 -0.323 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.651 -3.199 -2.677 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.713 -0.545 -0.098 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.935 -2.261 -2.030 1.00 0.00 H new ATOM 150 N TYR A 11 -0.839 -0.592 -3.141 1.00 0.00 N ATOM 151 CA TYR A 11 -0.041 0.606 -3.337 1.00 0.00 C ATOM 152 C TYR A 11 -0.804 1.645 -4.161 1.00 0.00 C ATOM 153 O TYR A 11 -0.844 1.561 -5.388 1.00 0.00 O ATOM 154 CB TYR A 11 1.199 0.164 -4.116 1.00 0.00 C ATOM 155 CG TYR A 11 1.855 1.283 -4.928 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.149 2.491 -4.328 1.00 0.00 C ATOM 157 CD2 TYR A 11 2.153 1.085 -6.261 1.00 0.00 C ATOM 158 CE1 TYR A 11 2.766 3.543 -5.092 1.00 0.00 C ATOM 159 CE2 TYR A 11 2.770 2.138 -7.025 1.00 0.00 C ATOM 160 CZ TYR A 11 3.046 3.315 -6.403 1.00 0.00 C ATOM 161 OH TYR A 11 3.629 4.310 -7.124 1.00 0.00 O ATOM 0 H TYR A 11 -0.433 -1.443 -3.531 1.00 0.00 H new ATOM 0 HA TYR A 11 0.208 1.062 -2.379 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.930 -0.240 -3.416 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.922 -0.646 -4.791 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.916 2.647 -3.285 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.923 0.140 -6.731 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.001 4.492 -4.634 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.008 1.996 -8.069 1.00 0.00 H new ATOM 0 HH TYR A 11 3.772 4.006 -8.045 1.00 0.00 H new ATOM 171 N SER A 12 -1.391 2.599 -3.455 1.00 0.00 N ATOM 172 CA SER A 12 -2.151 3.653 -4.106 1.00 0.00 C ATOM 173 C SER A 12 -1.489 5.009 -3.852 1.00 0.00 C ATOM 174 O SER A 12 -1.523 5.520 -2.734 1.00 0.00 O ATOM 175 CB SER A 12 -3.601 3.669 -3.617 1.00 0.00 C ATOM 176 OG SER A 12 -4.513 3.278 -4.639 1.00 0.00 O ATOM 0 H SER A 12 -1.356 2.665 -2.438 1.00 0.00 H new ATOM 0 HA SER A 12 -2.160 3.456 -5.178 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.703 2.998 -2.764 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.855 4.670 -3.268 1.00 0.00 H new ATOM 0 HG SER A 12 -5.427 3.299 -4.287 1.00 0.00 H new ATOM 182 N CYS A 13 -0.903 5.552 -4.908 1.00 0.00 N ATOM 183 CA CYS A 13 -0.234 6.839 -4.814 1.00 0.00 C ATOM 184 C CYS A 13 -0.792 7.752 -5.907 1.00 0.00 C ATOM 185 O CYS A 13 -2.007 7.876 -6.057 1.00 0.00 O ATOM 186 CB CYS A 13 1.286 6.695 -4.910 1.00 0.00 C ATOM 187 SG CYS A 13 2.229 8.199 -4.466 1.00 0.00 S ATOM 0 H CYS A 13 -0.877 5.125 -5.834 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.429 7.283 -3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.601 5.880 -4.259 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.546 6.408 -5.929 1.00 0.00 H new ATOM 0 HG CYS A 13 3.461 7.877 -4.203 1.00 0.00 H new TER 192 CYS A 13