USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 127 hydrogens (0 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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.611 K(o=-0.61,f=-0.0078) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 61:sc= 0.724 USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 7.059 7.981 3.984 1.00 1.13 N ATOM 73 CA GLY A 5 8.234 8.788 3.684 1.00 34.05 C ATOM 74 C GLY A 5 8.640 9.722 4.812 1.00 43.50 C ATOM 75 O GLY A 5 9.747 9.621 5.340 1.00 22.14 O ATOM 0 HA2 GLY A 5 9.069 8.126 3.454 1.00 34.05 H new ATOM 0 HA3 GLY A 5 8.039 9.378 2.788 1.00 34.05 H new ATOM 79 N LEU A 6 7.732 10.597 5.214 1.00 33.23 N ATOM 80 CA LEU A 6 8.023 11.578 6.249 1.00 45.51 C ATOM 81 C LEU A 6 7.746 11.009 7.633 1.00 0.42 C ATOM 82 O LEU A 6 7.964 11.675 8.638 1.00 23.14 O ATOM 83 CB LEU A 6 7.215 12.865 6.035 1.00 1.30 C ATOM 84 CG LEU A 6 7.586 13.692 4.794 1.00 3.34 C ATOM 85 CD1 LEU A 6 9.090 13.904 4.716 1.00 44.13 C ATOM 86 CD2 LEU A 6 7.064 13.041 3.519 1.00 2.42 C ATOM 0 H LEU A 6 6.785 10.648 4.839 1.00 33.23 H new ATOM 0 HA LEU A 6 9.083 11.822 6.180 1.00 45.51 H new ATOM 0 HB2 LEU A 6 6.159 12.602 5.970 1.00 1.30 H new ATOM 0 HB3 LEU A 6 7.332 13.496 6.916 1.00 1.30 H new ATOM 0 HG LEU A 6 7.108 14.667 4.889 1.00 3.34 H new ATOM 0 HD11 LEU A 6 9.329 14.492 3.830 1.00 44.13 H new ATOM 0 HD12 LEU A 6 9.429 14.435 5.606 1.00 44.13 H new ATOM 0 HD13 LEU A 6 9.591 12.938 4.657 1.00 44.13 H new ATOM 0 HD21 LEU A 6 7.343 13.650 2.659 1.00 2.42 H new ATOM 0 HD22 LEU A 6 7.497 12.046 3.415 1.00 2.42 H new ATOM 0 HD23 LEU A 6 5.978 12.960 3.570 1.00 2.42 H new ATOM 98 N GLY A 7 7.273 9.769 7.672 1.00 55.24 N ATOM 99 CA GLY A 7 7.030 9.104 8.937 1.00 2.01 C ATOM 100 C GLY A 7 5.999 9.822 9.787 1.00 62.12 C ATOM 101 O GLY A 7 6.178 9.964 10.992 1.00 55.53 O ATOM 0 H GLY A 7 7.053 9.211 6.847 1.00 55.24 H new ATOM 0 HA2 GLY A 7 6.693 8.085 8.748 1.00 2.01 H new ATOM 0 HA3 GLY A 7 7.966 9.033 9.491 1.00 2.01 H new ATOM 105 N ARG A 8 4.915 10.267 9.159 1.00 23.42 N ATOM 106 CA ARG A 8 3.861 11.000 9.863 1.00 33.15 C ATOM 107 C ARG A 8 3.294 10.175 11.017 1.00 12.02 C ATOM 108 O ARG A 8 3.325 10.595 12.172 1.00 35.03 O ATOM 109 CB ARG A 8 2.746 11.376 8.887 1.00 72.23 C ATOM 110 CG ARG A 8 3.222 12.258 7.746 1.00 50.23 C ATOM 111 CD ARG A 8 2.094 12.594 6.786 1.00 72.23 C ATOM 112 NE ARG A 8 2.563 13.414 5.674 1.00 24.33 N ATOM 113 CZ ARG A 8 1.820 13.751 4.624 1.00 23.14 C ATOM 114 NH1 ARG A 8 0.562 13.330 4.524 1.00 62.33 N ATOM 115 NH2 ARG A 8 2.340 14.514 3.670 1.00 12.33 N ATOM 0 H ARG A 8 4.741 10.134 8.163 1.00 23.42 H new ATOM 0 HA ARG A 8 4.296 11.909 10.279 1.00 33.15 H new ATOM 0 HB2 ARG A 8 2.309 10.466 8.476 1.00 72.23 H new ATOM 0 HB3 ARG A 8 1.955 11.892 9.431 1.00 72.23 H new ATOM 0 HG2 ARG A 8 3.643 13.179 8.149 1.00 50.23 H new ATOM 0 HG3 ARG A 8 4.022 11.752 7.205 1.00 50.23 H new ATOM 0 HD2 ARG A 8 1.657 11.673 6.401 1.00 72.23 H new ATOM 0 HD3 ARG A 8 1.305 13.122 7.321 1.00 72.23 H new ATOM 0 HE ARG A 8 3.525 13.751 5.704 1.00 24.33 H new ATOM 0 HH11 ARG A 8 0.161 12.744 5.256 1.00 62.33 H new ATOM 0 HH12 ARG A 8 -0.001 13.593 3.715 1.00 62.33 H new ATOM 0 HH21 ARG A 8 3.304 14.838 3.745 1.00 12.33 H new ATOM 0 HH22 ARG A 8 1.775 14.776 2.862 1.00 12.33 H new ATOM 129 N LYS A 9 2.790 8.993 10.694 1.00 22.24 N ATOM 130 CA LYS A 9 2.245 8.086 11.698 1.00 42.13 C ATOM 131 C LYS A 9 3.370 7.229 12.287 1.00 62.34 C ATOM 132 O LYS A 9 3.212 6.565 13.313 1.00 73.24 O ATOM 133 CB LYS A 9 1.175 7.210 11.043 1.00 13.45 C ATOM 134 CG LYS A 9 0.230 6.525 12.013 1.00 74.15 C ATOM 135 CD LYS A 9 -0.929 5.889 11.263 1.00 54.02 C ATOM 136 CE LYS A 9 -1.947 5.259 12.198 1.00 25.04 C ATOM 137 NZ LYS A 9 -3.119 4.732 11.450 1.00 73.12 N ATOM 0 H LYS A 9 2.746 8.637 9.739 1.00 22.24 H new ATOM 0 HA LYS A 9 1.791 8.653 12.511 1.00 42.13 H new ATOM 0 HB2 LYS A 9 0.589 7.826 10.361 1.00 13.45 H new ATOM 0 HB3 LYS A 9 1.669 6.448 10.440 1.00 13.45 H new ATOM 0 HG2 LYS A 9 0.768 5.763 12.578 1.00 74.15 H new ATOM 0 HG3 LYS A 9 -0.149 7.249 12.734 1.00 74.15 H new ATOM 0 HD2 LYS A 9 -1.421 6.645 10.651 1.00 54.02 H new ATOM 0 HD3 LYS A 9 -0.545 5.129 10.583 1.00 54.02 H new ATOM 0 HE2 LYS A 9 -1.477 4.450 12.758 1.00 25.04 H new ATOM 0 HE3 LYS A 9 -2.281 5.998 12.926 1.00 25.04 H new ATOM 0 HZ1 LYS A 9 -3.795 4.309 12.117 1.00 73.12 H new ATOM 0 HZ2 LYS A 9 -3.581 5.509 10.936 1.00 73.12 H new ATOM 0 HZ3 LYS A 9 -2.802 4.009 10.773 1.00 73.12 H new ATOM 151 N ILE A 10 4.511 7.274 11.610 1.00 31.23 N ATOM 152 CA ILE A 10 5.714 6.537 11.997 1.00 12.12 C ATOM 153 C ILE A 10 6.608 7.414 12.889 1.00 24.31 C ATOM 154 O ILE A 10 7.830 7.274 12.886 1.00 33.34 O ATOM 155 CB ILE A 10 6.502 6.075 10.743 1.00 65.01 C ATOM 156 CG1 ILE A 10 5.544 5.546 9.669 1.00 41.25 C ATOM 157 CG2 ILE A 10 7.517 4.997 11.106 1.00 63.53 C ATOM 158 CD1 ILE A 10 4.745 4.333 10.098 1.00 54.23 C ATOM 0 H ILE A 10 4.631 7.831 10.764 1.00 31.23 H new ATOM 0 HA ILE A 10 5.410 5.653 12.558 1.00 12.12 H new ATOM 0 HB ILE A 10 7.036 6.938 10.347 1.00 65.01 H new ATOM 0 HG12 ILE A 10 4.854 6.342 9.389 1.00 41.25 H new ATOM 0 HG13 ILE A 10 6.118 5.293 8.778 1.00 41.25 H new ATOM 0 HG21 ILE A 10 8.057 4.689 10.211 1.00 63.53 H new ATOM 0 HG22 ILE A 10 8.222 5.393 11.837 1.00 63.53 H new ATOM 0 HG23 ILE A 10 6.999 4.137 11.530 1.00 63.53 H new ATOM 0 HD11 ILE A 10 4.092 4.021 9.283 1.00 54.23 H new ATOM 0 HD12 ILE A 10 5.425 3.520 10.350 1.00 54.23 H new ATOM 0 HD13 ILE A 10 4.142 4.585 10.970 1.00 54.23 H new ATOM 170 N ALA A 11 5.970 8.325 13.628 1.00 54.02 N ATOM 171 CA ALA A 11 6.645 9.368 14.424 1.00 25.11 C ATOM 172 C ALA A 11 7.916 8.898 15.142 1.00 33.41 C ATOM 173 O ALA A 11 8.883 9.654 15.239 1.00 63.12 O ATOM 174 CB ALA A 11 5.671 9.951 15.437 1.00 43.41 C ATOM 0 H ALA A 11 4.953 8.364 13.695 1.00 54.02 H new ATOM 0 HA ALA A 11 6.968 10.125 13.710 1.00 25.11 H new ATOM 0 HB1 ALA A 11 6.173 10.721 16.023 1.00 43.41 H new ATOM 0 HB2 ALA A 11 4.821 10.389 14.914 1.00 43.41 H new ATOM 0 HB3 ALA A 11 5.320 9.161 16.101 1.00 43.41 H new ATOM 180 N LEU A 12 7.912 7.671 15.651 1.00 71.34 N ATOM 181 CA LEU A 12 9.084 7.118 16.337 1.00 54.34 C ATOM 182 C LEU A 12 10.332 7.185 15.453 1.00 65.44 C ATOM 183 O LEU A 12 11.428 7.484 15.923 1.00 31.43 O ATOM 184 CB LEU A 12 8.822 5.668 16.750 1.00 33.35 C ATOM 185 CG LEU A 12 7.654 5.465 17.718 1.00 23.42 C ATOM 186 CD1 LEU A 12 7.442 3.988 17.991 1.00 71.02 C ATOM 187 CD2 LEU A 12 7.896 6.211 19.022 1.00 61.43 C ATOM 0 H LEU A 12 7.114 7.038 15.604 1.00 71.34 H new ATOM 0 HA LEU A 12 9.262 7.722 17.227 1.00 54.34 H new ATOM 0 HB2 LEU A 12 8.634 5.080 15.852 1.00 33.35 H new ATOM 0 HB3 LEU A 12 9.727 5.269 17.209 1.00 33.35 H new ATOM 0 HG LEU A 12 6.754 5.868 17.253 1.00 23.42 H new ATOM 0 HD11 LEU A 12 6.608 3.862 18.681 1.00 71.02 H new ATOM 0 HD12 LEU A 12 7.221 3.473 17.056 1.00 71.02 H new ATOM 0 HD13 LEU A 12 8.345 3.566 18.432 1.00 71.02 H new ATOM 0 HD21 LEU A 12 7.053 6.052 19.694 1.00 61.43 H new ATOM 0 HD22 LEU A 12 8.808 5.840 19.490 1.00 61.43 H new ATOM 0 HD23 LEU A 12 8.001 7.276 18.818 1.00 61.43 H new ATOM 199 N ILE A 13 10.150 6.903 14.173 1.00 43.43 N ATOM 200 CA ILE A 13 11.240 6.941 13.209 1.00 70.41 C ATOM 201 C ILE A 13 11.338 8.332 12.574 1.00 61.14 C ATOM 202 O ILE A 13 12.395 8.739 12.090 1.00 30.53 O ATOM 203 CB ILE A 13 11.034 5.869 12.111 1.00 52.15 C ATOM 204 CG1 ILE A 13 10.886 4.478 12.743 1.00 74.11 C ATOM 205 CG2 ILE A 13 12.182 5.876 11.110 1.00 44.53 C ATOM 206 CD1 ILE A 13 12.073 4.057 13.585 1.00 30.24 C ATOM 0 H ILE A 13 9.248 6.643 13.774 1.00 43.43 H new ATOM 0 HA ILE A 13 12.171 6.726 13.734 1.00 70.41 H new ATOM 0 HB ILE A 13 10.117 6.112 11.573 1.00 52.15 H new ATOM 0 HG12 ILE A 13 9.990 4.465 13.364 1.00 74.11 H new ATOM 0 HG13 ILE A 13 10.736 3.744 11.951 1.00 74.11 H new ATOM 0 HG21 ILE A 13 12.008 5.112 10.352 1.00 44.53 H new ATOM 0 HG22 ILE A 13 12.243 6.854 10.633 1.00 44.53 H new ATOM 0 HG23 ILE A 13 13.118 5.666 11.628 1.00 44.53 H new ATOM 0 HD11 ILE A 13 11.893 3.064 13.997 1.00 30.24 H new ATOM 0 HD12 ILE A 13 12.969 4.036 12.965 1.00 30.24 H new ATOM 0 HD13 ILE A 13 12.212 4.768 14.399 1.00 30.24 H new ATOM 218 N HIS A 14 10.226 9.062 12.599 1.00 55.34 N ATOM 219 CA HIS A 14 10.154 10.406 12.024 1.00 64.50 C ATOM 220 C HIS A 14 11.220 11.320 12.626 1.00 43.15 C ATOM 221 O HIS A 14 11.928 12.019 11.901 1.00 63.11 O ATOM 222 CB HIS A 14 8.756 10.993 12.265 1.00 40.21 C ATOM 223 CG HIS A 14 8.512 12.350 11.665 1.00 42.53 C ATOM 224 ND1 HIS A 14 7.325 13.032 11.830 1.00 1.32 N ATOM 225 CD2 HIS A 14 9.295 13.153 10.904 1.00 42.13 C ATOM 226 CE1 HIS A 14 7.390 14.187 11.199 1.00 52.32 C ATOM 227 NE2 HIS A 14 8.573 14.288 10.628 1.00 1.24 N ATOM 0 H HIS A 14 9.352 8.742 13.016 1.00 55.34 H new ATOM 0 HA HIS A 14 10.340 10.335 10.952 1.00 64.50 H new ATOM 0 HB2 HIS A 14 8.016 10.300 11.865 1.00 40.21 H new ATOM 0 HB3 HIS A 14 8.587 11.055 13.340 1.00 40.21 H new ATOM 0 HD2 HIS A 14 10.301 12.940 10.575 1.00 42.13 H new ATOM 0 HE1 HIS A 14 6.605 14.927 11.157 1.00 52.32 H new ATOM 0 HE2 HIS A 14 8.899 15.079 10.072 1.00 1.24 H new ATOM 236 N LYS A 15 11.352 11.281 13.948 1.00 14.22 N ATOM 237 CA LYS A 15 12.256 12.184 14.660 1.00 54.13 C ATOM 238 C LYS A 15 13.723 11.947 14.290 1.00 12.42 C ATOM 239 O LYS A 15 14.598 12.729 14.663 1.00 24.44 O ATOM 240 CB LYS A 15 12.069 12.048 16.172 1.00 55.42 C ATOM 241 CG LYS A 15 12.352 10.659 16.713 1.00 31.10 C ATOM 242 CD LYS A 15 12.295 10.641 18.235 1.00 35.33 C ATOM 243 CE LYS A 15 13.346 11.563 18.838 1.00 52.01 C ATOM 244 NZ LYS A 15 13.246 11.644 20.319 1.00 42.44 N ATOM 0 H LYS A 15 10.844 10.633 14.551 1.00 14.22 H new ATOM 0 HA LYS A 15 12.000 13.198 14.354 1.00 54.13 H new ATOM 0 HB2 LYS A 15 12.724 12.761 16.673 1.00 55.42 H new ATOM 0 HB3 LYS A 15 11.045 12.323 16.426 1.00 55.42 H new ATOM 0 HG2 LYS A 15 11.625 9.954 16.310 1.00 31.10 H new ATOM 0 HG3 LYS A 15 13.336 10.329 16.379 1.00 31.10 H new ATOM 0 HD2 LYS A 15 11.304 10.949 18.568 1.00 35.33 H new ATOM 0 HD3 LYS A 15 12.450 9.624 18.595 1.00 35.33 H new ATOM 0 HE2 LYS A 15 14.339 11.207 18.563 1.00 52.01 H new ATOM 0 HE3 LYS A 15 13.236 12.561 18.414 1.00 52.01 H new ATOM 0 HZ1 LYS A 15 13.982 12.283 20.682 1.00 42.44 H new ATOM 0 HZ2 LYS A 15 12.309 12.009 20.584 1.00 42.44 H new ATOM 0 HZ3 LYS A 15 13.377 10.697 20.728 1.00 42.44 H new ATOM 258 N LYS A 16 13.983 10.880 13.548 1.00 33.01 N ATOM 259 CA LYS A 16 15.326 10.582 13.073 1.00 20.14 C ATOM 260 C LYS A 16 15.752 11.599 12.015 1.00 52.51 C ATOM 261 O LYS A 16 16.935 11.918 11.882 1.00 53.04 O ATOM 262 CB LYS A 16 15.370 9.165 12.497 1.00 21.10 C ATOM 263 CG LYS A 16 16.688 8.797 11.834 1.00 32.13 C ATOM 264 CD LYS A 16 16.655 7.381 11.287 1.00 60.12 C ATOM 265 CE LYS A 16 15.551 7.201 10.255 1.00 72.15 C ATOM 266 NZ LYS A 16 15.482 5.801 9.762 1.00 33.12 N ATOM 0 H LYS A 16 13.277 10.203 13.261 1.00 33.01 H new ATOM 0 HA LYS A 16 16.020 10.645 13.911 1.00 20.14 H new ATOM 0 HB2 LYS A 16 15.169 8.454 13.298 1.00 21.10 H new ATOM 0 HB3 LYS A 16 14.568 9.058 11.767 1.00 21.10 H new ATOM 0 HG2 LYS A 16 16.898 9.497 11.025 1.00 32.13 H new ATOM 0 HG3 LYS A 16 17.499 8.891 12.556 1.00 32.13 H new ATOM 0 HD2 LYS A 16 17.618 7.143 10.835 1.00 60.12 H new ATOM 0 HD3 LYS A 16 16.505 6.678 12.106 1.00 60.12 H new ATOM 0 HE2 LYS A 16 14.593 7.480 10.694 1.00 72.15 H new ATOM 0 HE3 LYS A 16 15.724 7.874 9.415 1.00 72.15 H new ATOM 0 HZ1 LYS A 16 14.719 5.717 9.061 1.00 33.12 H new ATOM 0 HZ2 LYS A 16 16.388 5.543 9.320 1.00 33.12 H new ATOM 0 HZ3 LYS A 16 15.291 5.161 10.559 1.00 33.12 H new ATOM 280 N TYR A 17 14.778 12.114 11.273 1.00 51.44 N ATOM 281 CA TYR A 17 15.053 13.076 10.210 1.00 51.41 C ATOM 282 C TYR A 17 14.119 14.281 10.292 1.00 4.21 C ATOM 283 O TYR A 17 14.014 15.068 9.349 1.00 34.23 O ATOM 284 CB TYR A 17 14.942 12.400 8.838 1.00 10.23 C ATOM 285 CG TYR A 17 13.704 11.546 8.662 1.00 43.45 C ATOM 286 CD1 TYR A 17 12.486 12.110 8.304 1.00 0.33 C ATOM 287 CD2 TYR A 17 13.762 10.170 8.848 1.00 1.11 C ATOM 288 CE1 TYR A 17 11.360 11.326 8.133 1.00 1.33 C ATOM 289 CE2 TYR A 17 12.641 9.381 8.682 1.00 12.11 C ATOM 290 CZ TYR A 17 11.443 9.962 8.326 1.00 34.00 C ATOM 291 OH TYR A 17 10.327 9.177 8.146 1.00 73.44 O ATOM 0 H TYR A 17 13.791 11.882 11.387 1.00 51.44 H new ATOM 0 HA TYR A 17 16.072 13.439 10.342 1.00 51.41 H new ATOM 0 HB2 TYR A 17 14.951 13.169 8.065 1.00 10.23 H new ATOM 0 HB3 TYR A 17 15.823 11.778 8.680 1.00 10.23 H new ATOM 0 HD1 TYR A 17 12.418 13.178 8.157 1.00 0.33 H new ATOM 0 HD2 TYR A 17 14.699 9.710 9.127 1.00 1.11 H new ATOM 0 HE1 TYR A 17 10.421 11.778 7.850 1.00 1.33 H new ATOM 0 HE2 TYR A 17 12.703 8.313 8.831 1.00 12.11 H new ATOM 0 HH TYR A 17 10.017 9.257 7.220 1.00 73.44 H new ATOM 301 N GLY A 18 13.458 14.429 11.430 1.00 71.13 N ATOM 302 CA GLY A 18 12.561 15.546 11.626 1.00 75.32 C ATOM 303 C GLY A 18 11.861 15.483 12.966 1.00 22.52 C ATOM 304 O GLY A 18 12.420 15.993 13.958 1.00 21.31 O ATOM 305 OXT GLY A 18 10.751 14.924 13.035 1.00 0.00 O ATOM 0 H GLY A 18 13.528 13.792 12.224 1.00 71.13 H new ATOM 0 HA2 GLY A 18 13.121 16.478 11.553 1.00 75.32 H new ATOM 0 HA3 GLY A 18 11.818 15.558 10.829 1.00 75.32 H new