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 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 118:sc= 0.229 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.026 6.194 1.511 1.00 0.00 N ATOM 2 CA GLU A 1 -3.214 5.896 2.678 1.00 0.00 C ATOM 3 C GLU A 1 -2.318 4.686 2.407 1.00 0.00 C ATOM 4 O GLU A 1 -2.525 3.615 2.977 1.00 0.00 O ATOM 5 CB GLU A 1 -4.090 5.664 3.911 1.00 0.00 C ATOM 6 CG GLU A 1 -4.444 6.989 4.589 1.00 0.00 C ATOM 7 CD GLU A 1 -5.911 7.010 5.020 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.690 7.841 4.530 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.235 6.121 5.897 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.629 7.018 1.709 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.407 6.405 0.702 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.624 5.373 1.285 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.577 6.757 2.882 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.003 5.145 3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.567 5.018 4.617 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.804 7.139 5.458 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.251 7.815 3.904 1.00 0.00 H new ATOM 17 N CYS A 2 -1.342 4.895 1.536 1.00 0.00 N ATOM 18 CA CYS A 2 -0.414 3.835 1.182 1.00 0.00 C ATOM 19 C CYS A 2 0.338 4.256 -0.083 1.00 0.00 C ATOM 20 O CYS A 2 -0.196 4.162 -1.187 1.00 0.00 O ATOM 21 CB CYS A 2 -1.130 2.495 1.000 1.00 0.00 C ATOM 22 SG CYS A 2 -0.708 1.224 2.248 1.00 0.00 S ATOM 0 H CYS A 2 -1.174 5.784 1.065 1.00 0.00 H new ATOM 0 HA CYS A 2 0.298 3.686 1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.206 2.667 1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.894 2.104 0.010 1.00 0.00 H new ATOM 27 N CYS A 3 1.565 4.712 0.122 1.00 0.00 N ATOM 28 CA CYS A 3 2.395 5.149 -0.988 1.00 0.00 C ATOM 29 C CYS A 3 3.766 4.484 -0.852 1.00 0.00 C ATOM 30 O CYS A 3 4.760 5.153 -0.575 1.00 0.00 O ATOM 31 CB CYS A 3 2.504 6.674 -1.048 1.00 0.00 C ATOM 32 SG CYS A 3 2.972 7.346 -2.684 1.00 0.00 S ATOM 0 H CYS A 3 2.004 4.788 1.039 1.00 0.00 H new ATOM 0 HA CYS A 3 1.936 4.847 -1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.547 7.104 -0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.239 7.001 -0.313 1.00 0.00 H new HETATM 37 N PBF A 4 3.828 3.152 -1.049 1.00 0.00 N HETATM 38 C PBF A 4 4.879 0.927 -1.806 1.00 0.00 C HETATM 39 O PBF A 4 3.797 0.354 -1.647 1.00 0.00 O HETATM 40 CA PBF A 4 5.099 2.397 -1.301 1.00 0.00 C HETATM 41 CB PBF A 4 6.160 2.518 -0.150 1.00 0.00 C HETATM 42 CG PBF A 4 6.040 1.539 1.046 1.00 0.00 C HETATM 43 CD1 PBF A 4 7.050 1.455 2.007 1.00 0.00 C HETATM 44 CD2 PBF A 4 4.847 0.844 1.246 1.00 0.00 C HETATM 45 CE1 PBF A 4 6.834 0.756 3.190 1.00 0.00 C HETATM 46 CE2 PBF A 4 4.640 0.125 2.420 1.00 0.00 C HETATM 47 CZ PBF A 4 5.617 0.096 3.429 1.00 0.00 C HETATM 48 CN1 PBF A 4 5.376 -0.544 4.786 1.00 0.00 C HETATM 49 ON2 PBF A 4 5.548 0.182 5.778 1.00 0.00 O HETATM 50 CT PBF A 4 4.915 -1.975 5.032 1.00 0.00 C HETATM 51 CI1 PBF A 4 3.581 -2.208 5.416 1.00 0.00 C HETATM 52 CI2 PBF A 4 5.771 -3.085 4.920 1.00 0.00 C HETATM 53 CK1 PBF A 4 3.117 -3.499 5.652 1.00 0.00 C HETATM 54 CK2 PBF A 4 5.306 -4.376 5.156 1.00 0.00 C HETATM 55 CL PBF A 4 3.980 -4.579 5.519 1.00 0.00 C HETATM 0 HK2 PBF A 4 5.981 -5.226 5.056 1.00 0.00 H new HETATM 0 HK1 PBF A 4 2.079 -3.662 5.941 1.00 0.00 H new HETATM 0 HI2 PBF A 4 6.814 -2.932 4.644 1.00 0.00 H new HETATM 0 HI1 PBF A 4 2.901 -1.364 5.530 1.00 0.00 H new HETATM 0 HE2 PBF A 4 3.708 -0.423 2.558 1.00 0.00 H new HETATM 0 HE1 PBF A 4 7.621 0.720 3.943 1.00 0.00 H new HETATM 0 HD2 PBF A 4 4.073 0.864 0.479 1.00 0.00 H new HETATM 0 HD1 PBF A 4 8.011 1.939 1.829 1.00 0.00 H new HETATM 0 HCL PBF A 4 3.616 -5.590 5.700 1.00 0.00 H new HETATM 0 HCA PBF A 4 5.553 2.916 -2.145 1.00 0.00 H new HETATM 0 HB3 PBF A 4 7.149 2.390 -0.590 1.00 0.00 H new HETATM 0 HB2 PBF A 4 6.115 3.534 0.242 1.00 0.00 H new HETATM 0 H PBF A 4 2.927 2.701 -1.208 1.00 0.00 H new ATOM 69 N PRO A 5 5.951 0.380 -2.435 1.00 0.00 N ATOM 70 CA PRO A 5 5.895 -0.965 -2.982 1.00 0.00 C ATOM 71 C PRO A 5 5.971 -2.013 -1.870 1.00 0.00 C ATOM 72 O PRO A 5 5.953 -3.213 -2.141 1.00 0.00 O ATOM 73 CB PRO A 5 7.063 -1.043 -3.952 1.00 0.00 C ATOM 74 CG PRO A 5 7.999 0.092 -3.570 1.00 0.00 C ATOM 75 CD PRO A 5 7.243 1.027 -2.641 1.00 0.00 C ATOM 0 HA PRO A 5 4.955 -1.173 -3.493 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.567 -2.006 -3.879 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.723 -0.939 -4.982 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.890 -0.297 -3.077 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.334 0.626 -4.459 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.773 1.162 -1.698 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.125 2.016 -3.085 1.00 0.00 H new ATOM 83 N ALA A 6 6.054 -1.522 -0.642 1.00 0.00 N ATOM 84 CA ALA A 6 6.132 -2.401 0.512 1.00 0.00 C ATOM 85 C ALA A 6 4.746 -2.525 1.148 1.00 0.00 C ATOM 86 O ALA A 6 4.597 -3.137 2.205 1.00 0.00 O ATOM 87 CB ALA A 6 7.178 -1.865 1.492 1.00 0.00 C ATOM 0 H ALA A 6 6.069 -0.526 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 6 6.448 -3.400 0.213 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.237 -2.524 2.358 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.150 -1.824 1.000 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.893 -0.864 1.817 1.00 0.00 H new ATOM 93 N CYS A 7 3.768 -1.935 0.478 1.00 0.00 N ATOM 94 CA CYS A 7 2.399 -1.971 0.965 1.00 0.00 C ATOM 95 C CYS A 7 1.727 -3.230 0.413 1.00 0.00 C ATOM 96 O CYS A 7 0.641 -3.603 0.856 1.00 0.00 O ATOM 97 CB CYS A 7 1.631 -0.702 0.590 1.00 0.00 C ATOM 98 SG CYS A 7 1.278 0.423 1.989 1.00 0.00 S ATOM 0 H CYS A 7 3.896 -1.429 -0.398 1.00 0.00 H new ATOM 0 HA CYS A 7 2.398 -2.007 2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.203 -0.157 -0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.687 -0.989 0.126 1.00 0.00 H new ATOM 103 N GLY A 8 2.399 -3.849 -0.546 1.00 0.00 N ATOM 104 CA GLY A 8 1.880 -5.058 -1.163 1.00 0.00 C ATOM 105 C GLY A 8 1.288 -4.759 -2.542 1.00 0.00 C ATOM 106 O GLY A 8 1.996 -4.307 -3.441 1.00 0.00 O ATOM 0 H GLY A 8 3.299 -3.536 -0.911 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.679 -5.794 -1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.116 -5.498 -0.523 1.00 0.00 H new ATOM 110 N ARG A 9 -0.004 -5.023 -2.666 1.00 0.00 N ATOM 111 CA ARG A 9 -0.699 -4.788 -3.921 1.00 0.00 C ATOM 112 C ARG A 9 -1.754 -3.694 -3.746 1.00 0.00 C ATOM 113 O ARG A 9 -2.531 -3.424 -4.661 1.00 0.00 O ATOM 114 CB ARG A 9 -1.376 -6.065 -4.423 1.00 0.00 C ATOM 115 CG ARG A 9 -2.542 -6.460 -3.515 1.00 0.00 C ATOM 116 CD ARG A 9 -3.393 -7.557 -4.160 1.00 0.00 C ATOM 117 NE ARG A 9 -2.964 -8.885 -3.669 1.00 0.00 N ATOM 118 CZ ARG A 9 -3.002 -9.261 -2.373 1.00 0.00 C ATOM 119 NH1 ARG A 9 -3.451 -8.410 -1.426 1.00 0.00 N ATOM 120 NH2 ARG A 9 -2.594 -10.473 -2.046 1.00 0.00 N ATOM 0 H ARG A 9 -0.588 -5.397 -1.918 1.00 0.00 H new ATOM 0 HA ARG A 9 0.041 -4.470 -4.656 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.737 -5.914 -5.440 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.649 -6.876 -4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.159 -6.809 -2.556 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.161 -5.586 -3.312 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.446 -7.397 -3.927 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.297 -7.513 -5.245 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.618 -9.559 -4.352 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.765 -7.475 -1.688 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.477 -8.702 -0.449 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.257 -11.110 -2.768 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.616 -10.773 -1.071 1.00 0.00 H new ATOM 133 N HIS A 10 -1.748 -3.094 -2.565 1.00 0.00 N ATOM 134 CA HIS A 10 -2.695 -2.035 -2.259 1.00 0.00 C ATOM 135 C HIS A 10 -1.979 -0.683 -2.282 1.00 0.00 C ATOM 136 O HIS A 10 -2.378 0.247 -1.583 1.00 0.00 O ATOM 137 CB HIS A 10 -3.404 -2.307 -0.930 1.00 0.00 C ATOM 138 CG HIS A 10 -4.910 -2.250 -1.015 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.682 -3.332 -1.401 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.779 -1.230 -0.758 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.955 -2.968 -1.375 1.00 0.00 C ATOM 142 NE2 HIS A 10 -7.013 -1.665 -0.977 1.00 0.00 N ATOM 0 H HIS A 10 -1.103 -3.321 -1.808 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.474 -2.008 -3.021 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.108 -3.291 -0.567 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.064 -1.579 -0.193 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.508 -0.237 -0.432 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.799 -3.593 -1.625 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.865 -1.115 -0.866 1.00 0.00 H new ATOM 150 N TYR A 11 -0.934 -0.617 -3.095 1.00 0.00 N ATOM 151 CA TYR A 11 -0.159 0.605 -3.219 1.00 0.00 C ATOM 152 C TYR A 11 -0.917 1.655 -4.034 1.00 0.00 C ATOM 153 O TYR A 11 -1.152 1.468 -5.227 1.00 0.00 O ATOM 154 CB TYR A 11 1.119 0.220 -3.967 1.00 0.00 C ATOM 155 CG TYR A 11 1.782 1.384 -4.706 1.00 0.00 C ATOM 156 CD1 TYR A 11 1.397 1.693 -5.994 1.00 0.00 C ATOM 157 CD2 TYR A 11 2.767 2.125 -4.083 1.00 0.00 C ATOM 158 CE1 TYR A 11 2.021 2.789 -6.689 1.00 0.00 C ATOM 159 CE2 TYR A 11 3.391 3.221 -4.778 1.00 0.00 C ATOM 160 CZ TYR A 11 2.988 3.499 -6.047 1.00 0.00 C ATOM 161 OH TYR A 11 3.578 4.533 -6.703 1.00 0.00 O ATOM 0 H TYR A 11 -0.607 -1.390 -3.674 1.00 0.00 H new ATOM 0 HA TYR A 11 0.044 1.032 -2.237 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.832 -0.199 -3.256 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.885 -0.566 -4.685 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.627 1.113 -6.481 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.069 1.883 -3.075 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.728 3.042 -7.697 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.162 3.809 -4.302 1.00 0.00 H new ATOM 0 HH TYR A 11 3.402 5.368 -6.222 1.00 0.00 H new ATOM 171 N SER A 12 -1.277 2.736 -3.359 1.00 0.00 N ATOM 172 CA SER A 12 -2.004 3.815 -4.006 1.00 0.00 C ATOM 173 C SER A 12 -1.212 5.120 -3.893 1.00 0.00 C ATOM 174 O SER A 12 -0.793 5.503 -2.802 1.00 0.00 O ATOM 175 CB SER A 12 -3.396 3.985 -3.395 1.00 0.00 C ATOM 176 OG SER A 12 -3.932 5.283 -3.641 1.00 0.00 O ATOM 0 H SER A 12 -1.079 2.888 -2.370 1.00 0.00 H new ATOM 0 HA SER A 12 -2.127 3.562 -5.059 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.067 3.231 -3.807 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.344 3.812 -2.320 1.00 0.00 H new ATOM 0 HG SER A 12 -4.822 5.351 -3.236 1.00 0.00 H new ATOM 182 N CYS A 13 -1.031 5.765 -5.036 1.00 0.00 N ATOM 183 CA CYS A 13 -0.297 7.018 -5.080 1.00 0.00 C ATOM 184 C CYS A 13 -0.968 7.932 -6.108 1.00 0.00 C ATOM 185 O CYS A 13 -0.318 8.799 -6.690 1.00 0.00 O ATOM 186 CB CYS A 13 1.184 6.796 -5.394 1.00 0.00 C ATOM 187 SG CYS A 13 2.121 5.919 -4.090 1.00 0.00 S ATOM 0 H CYS A 13 -1.380 5.443 -5.939 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.325 7.493 -4.099 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.263 6.230 -6.322 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.653 7.764 -5.570 1.00 0.00 H new TER 192 CYS A 13