USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.167 X(o=-0.17,f=-0.045) USER MOD Single : A 11 TYR OH : rot 142:sc= -0.254 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.407 5.769 2.496 1.00 0.00 N ATOM 2 CA GLU A 1 -3.356 5.327 3.396 1.00 0.00 C ATOM 3 C GLU A 1 -2.560 4.184 2.763 1.00 0.00 C ATOM 4 O GLU A 1 -2.799 3.015 3.064 1.00 0.00 O ATOM 5 CB GLU A 1 -3.933 4.909 4.750 1.00 0.00 C ATOM 6 CG GLU A 1 -3.679 5.983 5.810 1.00 0.00 C ATOM 7 CD GLU A 1 -4.938 6.244 6.639 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.026 5.796 7.792 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.847 6.941 6.045 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.939 6.545 2.939 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.985 6.102 1.606 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.051 4.976 2.298 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.678 6.163 3.569 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.005 4.734 4.654 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.483 3.968 5.066 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.867 5.668 6.465 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.359 6.907 5.328 1.00 0.00 H new ATOM 17 N CYS A 2 -1.630 4.561 1.898 1.00 0.00 N ATOM 18 CA CYS A 2 -0.798 3.582 1.220 1.00 0.00 C ATOM 19 C CYS A 2 -0.214 4.235 -0.035 1.00 0.00 C ATOM 20 O CYS A 2 -0.938 4.514 -0.989 1.00 0.00 O ATOM 21 CB CYS A 2 -1.578 2.308 0.889 1.00 0.00 C ATOM 22 SG CYS A 2 -1.249 0.896 2.005 1.00 0.00 S ATOM 0 H CYS A 2 -1.434 5.531 1.651 1.00 0.00 H new ATOM 0 HA CYS A 2 0.013 3.272 1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.644 2.534 0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.342 2.009 -0.132 1.00 0.00 H new ATOM 27 N CYS A 3 1.091 4.459 0.007 1.00 0.00 N ATOM 28 CA CYS A 3 1.781 5.074 -1.114 1.00 0.00 C ATOM 29 C CYS A 3 3.251 4.653 -1.063 1.00 0.00 C ATOM 30 O CYS A 3 4.140 5.454 -1.349 1.00 0.00 O ATOM 31 CB CYS A 3 1.623 6.596 -1.111 1.00 0.00 C ATOM 32 SG CYS A 3 2.401 7.452 -2.528 1.00 0.00 S ATOM 0 H CYS A 3 1.689 4.226 0.800 1.00 0.00 H new ATOM 0 HA CYS A 3 1.338 4.731 -2.049 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.560 6.837 -1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.050 6.989 -0.188 1.00 0.00 H new HETATM 37 N PBF A 4 3.517 3.384 -0.696 1.00 0.00 N HETATM 38 C PBF A 4 4.709 1.263 -1.537 1.00 0.00 C HETATM 39 O PBF A 4 3.656 0.624 -1.457 1.00 0.00 O HETATM 40 CA PBF A 4 4.834 2.702 -0.921 1.00 0.00 C HETATM 41 CB PBF A 4 5.820 2.785 0.297 1.00 0.00 C HETATM 42 CG PBF A 4 5.692 1.707 1.403 1.00 0.00 C HETATM 43 CD1 PBF A 4 6.746 1.454 2.284 1.00 0.00 C HETATM 44 CD2 PBF A 4 4.460 1.087 1.616 1.00 0.00 C HETATM 45 CE1 PBF A 4 6.544 0.661 3.409 1.00 0.00 C HETATM 46 CE2 PBF A 4 4.265 0.274 2.730 1.00 0.00 C HETATM 47 CZ PBF A 4 5.294 0.075 3.666 1.00 0.00 C HETATM 48 CN1 PBF A 4 5.081 -0.674 4.971 1.00 0.00 C HETATM 49 ON2 PBF A 4 4.930 0.021 5.988 1.00 0.00 O HETATM 50 CT PBF A 4 5.008 -2.187 5.133 1.00 0.00 C HETATM 51 CI1 PBF A 4 6.172 -2.894 5.489 1.00 0.00 C HETATM 52 CI2 PBF A 4 3.831 -2.925 4.916 1.00 0.00 C HETATM 53 CK1 PBF A 4 6.152 -4.277 5.647 1.00 0.00 C HETATM 54 CK2 PBF A 4 3.811 -4.308 5.074 1.00 0.00 C HETATM 55 CL PBF A 4 4.971 -4.979 5.441 1.00 0.00 C HETATM 0 HK2 PBF A 4 2.887 -4.863 4.910 1.00 0.00 H new HETATM 0 HK1 PBF A 4 7.061 -4.808 5.932 1.00 0.00 H new HETATM 0 HI2 PBF A 4 2.920 -2.406 4.619 1.00 0.00 H new HETATM 0 HI1 PBF A 4 7.104 -2.350 5.643 1.00 0.00 H new HETATM 0 HE2 PBF A 4 3.302 -0.214 2.878 1.00 0.00 H new HETATM 0 HE1 PBF A 4 7.369 0.492 4.102 1.00 0.00 H new HETATM 0 HD2 PBF A 4 3.646 1.240 0.907 1.00 0.00 H new HETATM 0 HD1 PBF A 4 7.730 1.880 2.089 1.00 0.00 H new HETATM 0 HCL PBF A 4 4.954 -6.061 5.568 1.00 0.00 H new HETATM 0 HCA PBF A 4 5.313 3.297 -1.698 1.00 0.00 H new HETATM 0 HB3 PBF A 4 6.837 2.747 -0.092 1.00 0.00 H new HETATM 0 HB2 PBF A 4 5.694 3.762 0.764 1.00 0.00 H new HETATM 0 H PBF A 4 2.648 2.908 -0.940 1.00 0.00 H new ATOM 69 N PRO A 5 5.828 0.820 -2.166 1.00 0.00 N ATOM 70 CA PRO A 5 5.863 -0.482 -2.809 1.00 0.00 C ATOM 71 C PRO A 5 5.962 -1.603 -1.772 1.00 0.00 C ATOM 72 O PRO A 5 6.011 -2.780 -2.128 1.00 0.00 O ATOM 73 CB PRO A 5 7.062 -0.428 -3.741 1.00 0.00 C ATOM 74 CG PRO A 5 7.923 0.723 -3.247 1.00 0.00 C ATOM 75 CD PRO A 5 7.089 1.547 -2.280 1.00 0.00 C ATOM 0 HA PRO A 5 4.952 -0.701 -3.366 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.616 -1.367 -3.720 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.748 -0.266 -4.772 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.818 0.345 -2.753 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.256 1.337 -4.084 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.581 1.640 -1.312 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.931 2.558 -2.655 1.00 0.00 H new ATOM 83 N ALA A 6 5.988 -1.199 -0.511 1.00 0.00 N ATOM 84 CA ALA A 6 6.080 -2.155 0.580 1.00 0.00 C ATOM 85 C ALA A 6 4.693 -2.360 1.191 1.00 0.00 C ATOM 86 O ALA A 6 4.556 -3.011 2.225 1.00 0.00 O ATOM 87 CB ALA A 6 7.102 -1.662 1.606 1.00 0.00 C ATOM 0 H ALA A 6 5.947 -0.222 -0.220 1.00 0.00 H new ATOM 0 HA ALA A 6 6.425 -3.122 0.215 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.171 -2.379 2.424 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.077 -1.561 1.129 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.787 -0.694 1.997 1.00 0.00 H new ATOM 93 N CYS A 7 3.698 -1.791 0.525 1.00 0.00 N ATOM 94 CA CYS A 7 2.326 -1.903 0.990 1.00 0.00 C ATOM 95 C CYS A 7 1.743 -3.213 0.456 1.00 0.00 C ATOM 96 O CYS A 7 0.744 -3.709 0.974 1.00 0.00 O ATOM 97 CB CYS A 7 1.487 -0.694 0.573 1.00 0.00 C ATOM 98 SG CYS A 7 0.882 0.335 1.961 1.00 0.00 S ATOM 0 H CYS A 7 3.815 -1.251 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 7 2.309 -1.916 2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.082 -0.068 -0.092 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.630 -1.045 -0.001 1.00 0.00 H new ATOM 103 N GLY A 8 2.393 -3.736 -0.574 1.00 0.00 N ATOM 104 CA GLY A 8 1.952 -4.979 -1.184 1.00 0.00 C ATOM 105 C GLY A 8 1.344 -4.726 -2.565 1.00 0.00 C ATOM 106 O GLY A 8 2.039 -4.294 -3.483 1.00 0.00 O ATOM 0 H GLY A 8 3.221 -3.322 -1.001 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.795 -5.664 -1.274 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.216 -5.463 -0.542 1.00 0.00 H new ATOM 110 N ARG A 9 0.053 -5.006 -2.668 1.00 0.00 N ATOM 111 CA ARG A 9 -0.656 -4.815 -3.922 1.00 0.00 C ATOM 112 C ARG A 9 -1.747 -3.755 -3.758 1.00 0.00 C ATOM 113 O ARG A 9 -2.549 -3.539 -4.665 1.00 0.00 O ATOM 114 CB ARG A 9 -1.292 -6.122 -4.400 1.00 0.00 C ATOM 115 CG ARG A 9 -2.436 -6.545 -3.476 1.00 0.00 C ATOM 116 CD ARG A 9 -3.258 -7.673 -4.102 1.00 0.00 C ATOM 117 NE ARG A 9 -2.778 -8.983 -3.607 1.00 0.00 N ATOM 118 CZ ARG A 9 -2.788 -9.352 -2.309 1.00 0.00 C ATOM 119 NH1 ARG A 9 -3.253 -8.510 -1.361 1.00 0.00 N ATOM 120 NH2 ARG A 9 -2.335 -10.547 -1.979 1.00 0.00 N ATOM 0 H ARG A 9 -0.520 -5.364 -1.904 1.00 0.00 H new ATOM 0 HA ARG A 9 0.069 -4.484 -4.666 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.667 -5.998 -5.416 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.537 -6.907 -4.433 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.032 -6.873 -2.518 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.080 -5.689 -3.274 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.312 -7.546 -3.856 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.177 -7.633 -5.188 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.417 -9.649 -4.290 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.600 -7.588 -1.624 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.257 -8.796 -0.382 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.984 -11.177 -2.701 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.336 -10.841 -1.002 1.00 0.00 H new ATOM 133 N HIS A 10 -1.741 -3.120 -2.595 1.00 0.00 N ATOM 134 CA HIS A 10 -2.719 -2.087 -2.301 1.00 0.00 C ATOM 135 C HIS A 10 -2.034 -0.720 -2.287 1.00 0.00 C ATOM 136 O HIS A 10 -2.432 0.171 -1.537 1.00 0.00 O ATOM 137 CB HIS A 10 -3.457 -2.394 -0.996 1.00 0.00 C ATOM 138 CG HIS A 10 -4.761 -1.649 -0.838 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.256 -1.258 0.394 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.665 -1.227 -1.768 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.407 -0.630 0.202 1.00 0.00 C ATOM 142 NE2 HIS A 10 -6.659 -0.612 -1.138 1.00 0.00 N ATOM 0 H HIS A 10 -1.074 -3.301 -1.845 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.477 -2.066 -3.084 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.654 -3.465 -0.945 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.806 -2.149 -0.156 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.586 -1.369 -2.836 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.035 -0.207 0.972 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.476 -0.195 -1.583 1.00 0.00 H new ATOM 150 N TYR A 11 -1.016 -0.595 -3.125 1.00 0.00 N ATOM 151 CA TYR A 11 -0.271 0.649 -3.219 1.00 0.00 C ATOM 152 C TYR A 11 -1.065 1.706 -3.988 1.00 0.00 C ATOM 153 O TYR A 11 -1.390 1.514 -5.159 1.00 0.00 O ATOM 154 CB TYR A 11 1.004 0.320 -3.997 1.00 0.00 C ATOM 155 CG TYR A 11 1.633 1.525 -4.699 1.00 0.00 C ATOM 156 CD1 TYR A 11 1.189 1.905 -5.949 1.00 0.00 C ATOM 157 CD2 TYR A 11 2.645 2.232 -4.082 1.00 0.00 C ATOM 158 CE1 TYR A 11 1.781 3.039 -6.610 1.00 0.00 C ATOM 159 CE2 TYR A 11 3.237 3.366 -4.743 1.00 0.00 C ATOM 160 CZ TYR A 11 2.776 3.714 -5.974 1.00 0.00 C ATOM 161 OH TYR A 11 3.335 4.785 -6.598 1.00 0.00 O ATOM 0 H TYR A 11 -0.689 -1.335 -3.746 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.063 1.048 -2.226 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.734 -0.111 -3.312 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.777 -0.443 -4.741 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.397 1.352 -6.432 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.993 1.935 -3.104 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.443 3.347 -7.588 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.030 3.928 -4.271 1.00 0.00 H new ATOM 0 HH TYR A 11 3.527 5.484 -5.939 1.00 0.00 H new ATOM 171 N SER A 12 -1.355 2.801 -3.299 1.00 0.00 N ATOM 172 CA SER A 12 -2.105 3.889 -3.903 1.00 0.00 C ATOM 173 C SER A 12 -1.292 5.183 -3.840 1.00 0.00 C ATOM 174 O SER A 12 -1.023 5.699 -2.756 1.00 0.00 O ATOM 175 CB SER A 12 -3.457 4.077 -3.211 1.00 0.00 C ATOM 176 OG SER A 12 -4.196 5.160 -3.769 1.00 0.00 O ATOM 0 H SER A 12 -1.084 2.957 -2.328 1.00 0.00 H new ATOM 0 HA SER A 12 -2.294 3.636 -4.946 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.039 3.159 -3.296 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.298 4.256 -2.148 1.00 0.00 H new ATOM 0 HG SER A 12 -5.053 5.246 -3.302 1.00 0.00 H new ATOM 182 N CYS A 13 -0.923 5.671 -5.015 1.00 0.00 N ATOM 183 CA CYS A 13 -0.145 6.895 -5.107 1.00 0.00 C ATOM 184 C CYS A 13 -0.785 7.792 -6.169 1.00 0.00 C ATOM 185 O CYS A 13 -1.809 8.425 -5.917 1.00 0.00 O ATOM 186 CB CYS A 13 1.326 6.609 -5.412 1.00 0.00 C ATOM 187 SG CYS A 13 2.315 6.055 -3.975 1.00 0.00 S ATOM 0 H CYS A 13 -1.148 5.241 -5.912 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.155 7.408 -4.145 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.380 5.845 -6.188 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.780 7.512 -5.821 1.00 0.00 H new TER 192 CYS A 13