USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 1 GLU N :NH3+ 168:sc= 0 (180deg=-0.213) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.0793 X(o=-0.079,f=-0.35) USER MOD Single : A 16 THR OG1 : rot -160:sc= -0.627 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.165 -2.445 -5.210 1.00 53.43 N ATOM 2 CA GLU A 1 0.625 -1.460 -4.238 1.00 53.33 C ATOM 3 C GLU A 1 1.538 -2.105 -3.200 1.00 61.23 C ATOM 4 O GLU A 1 1.302 -1.999 -1.997 1.00 1.14 O ATOM 5 CB GLU A 1 -0.569 -0.800 -3.544 1.00 5.11 C ATOM 6 CG GLU A 1 -1.615 -1.790 -3.060 1.00 4.24 C ATOM 7 CD GLU A 1 -2.567 -1.183 -2.048 1.00 34.42 C ATOM 8 OE1 GLU A 1 -3.414 -0.359 -2.451 1.00 52.24 O ATOM 9 OE2 GLU A 1 -2.466 -1.533 -0.853 1.00 54.33 O ATOM 0 H1 GLU A 1 -0.605 -2.038 -5.778 1.00 53.43 H new ATOM 0 H2 GLU A 1 0.953 -2.711 -5.834 1.00 53.43 H new ATOM 0 H3 GLU A 1 -0.182 -3.289 -4.711 1.00 53.43 H new ATOM 0 HA GLU A 1 1.193 -0.698 -4.772 1.00 53.33 H new ATOM 0 HB2 GLU A 1 -0.209 -0.220 -2.694 1.00 5.11 H new ATOM 0 HB3 GLU A 1 -1.037 -0.098 -4.234 1.00 5.11 H new ATOM 0 HG2 GLU A 1 -2.184 -2.158 -3.914 1.00 4.24 H new ATOM 0 HG3 GLU A 1 -1.117 -2.651 -2.614 1.00 4.24 H new ATOM 16 N LYS A 2 2.582 -2.776 -3.675 1.00 43.31 N ATOM 17 CA LYS A 2 3.533 -3.439 -2.790 1.00 40.25 C ATOM 18 C LYS A 2 4.871 -3.652 -3.491 1.00 72.34 C ATOM 19 O LYS A 2 4.918 -3.921 -4.692 1.00 50.41 O ATOM 20 CB LYS A 2 2.972 -4.782 -2.320 1.00 34.42 C ATOM 21 CG LYS A 2 3.473 -5.205 -0.950 1.00 1.22 C ATOM 22 CD LYS A 2 2.669 -4.554 0.163 1.00 32.53 C ATOM 23 CE LYS A 2 3.403 -4.621 1.494 1.00 71.42 C ATOM 24 NZ LYS A 2 2.995 -3.519 2.408 1.00 31.45 N ATOM 0 H LYS A 2 2.791 -2.875 -4.668 1.00 43.31 H new ATOM 0 HA LYS A 2 3.695 -2.797 -1.924 1.00 40.25 H new ATOM 0 HB2 LYS A 2 1.884 -4.724 -2.297 1.00 34.42 H new ATOM 0 HB3 LYS A 2 3.235 -5.550 -3.047 1.00 34.42 H new ATOM 0 HG2 LYS A 2 3.412 -6.289 -0.858 1.00 1.22 H new ATOM 0 HG3 LYS A 2 4.524 -4.935 -0.847 1.00 1.22 H new ATOM 0 HD2 LYS A 2 2.470 -3.513 -0.092 1.00 32.53 H new ATOM 0 HD3 LYS A 2 1.703 -5.051 0.254 1.00 32.53 H new ATOM 0 HE2 LYS A 2 3.204 -5.581 1.971 1.00 71.42 H new ATOM 0 HE3 LYS A 2 4.478 -4.569 1.319 1.00 71.42 H new ATOM 0 HZ1 LYS A 2 3.517 -3.600 3.304 1.00 31.45 H new ATOM 0 HZ2 LYS A 2 3.208 -2.603 1.964 1.00 31.45 H new ATOM 0 HZ3 LYS A 2 1.974 -3.584 2.595 1.00 31.45 H new ATOM 38 N PHE A 3 5.956 -3.533 -2.734 1.00 42.00 N ATOM 39 CA PHE A 3 7.295 -3.714 -3.283 1.00 1.41 C ATOM 40 C PHE A 3 7.526 -5.167 -3.685 1.00 64.13 C ATOM 41 O PHE A 3 8.215 -5.449 -4.666 1.00 52.34 O ATOM 42 CB PHE A 3 8.350 -3.281 -2.263 1.00 2.13 C ATOM 43 CG PHE A 3 9.701 -3.028 -2.868 1.00 41.53 C ATOM 44 CD1 PHE A 3 9.907 -1.945 -3.708 1.00 14.31 C ATOM 45 CD2 PHE A 3 10.766 -3.873 -2.598 1.00 55.42 C ATOM 46 CE1 PHE A 3 11.149 -1.708 -4.267 1.00 33.45 C ATOM 47 CE2 PHE A 3 12.010 -3.641 -3.154 1.00 32.15 C ATOM 48 CZ PHE A 3 12.201 -2.559 -3.990 1.00 3.53 C ATOM 0 H PHE A 3 5.935 -3.312 -1.738 1.00 42.00 H new ATOM 0 HA PHE A 3 7.383 -3.091 -4.173 1.00 1.41 H new ATOM 0 HB2 PHE A 3 8.009 -2.374 -1.763 1.00 2.13 H new ATOM 0 HB3 PHE A 3 8.442 -4.052 -1.498 1.00 2.13 H new ATOM 0 HD1 PHE A 3 9.087 -1.278 -3.929 1.00 14.31 H new ATOM 0 HD2 PHE A 3 10.622 -4.722 -1.946 1.00 55.42 H new ATOM 0 HE1 PHE A 3 11.296 -0.859 -4.919 1.00 33.45 H new ATOM 0 HE2 PHE A 3 12.832 -4.306 -2.935 1.00 32.15 H new ATOM 0 HZ PHE A 3 13.172 -2.378 -4.427 1.00 3.53 H new ATOM 58 N ARG A 4 6.947 -6.086 -2.920 1.00 72.10 N ATOM 59 CA ARG A 4 7.091 -7.511 -3.195 1.00 13.41 C ATOM 60 C ARG A 4 6.525 -7.859 -4.569 1.00 22.14 C ATOM 61 O ARG A 4 6.968 -8.812 -5.209 1.00 60.45 O ATOM 62 CB ARG A 4 6.383 -8.334 -2.117 1.00 5.24 C ATOM 63 CG ARG A 4 7.191 -8.483 -0.837 1.00 74.44 C ATOM 64 CD ARG A 4 6.745 -9.696 -0.036 1.00 73.51 C ATOM 65 NE ARG A 4 6.957 -9.514 1.397 1.00 12.33 N ATOM 66 CZ ARG A 4 8.148 -9.591 1.980 1.00 62.23 C ATOM 67 NH1 ARG A 4 9.229 -9.846 1.255 1.00 73.21 N ATOM 68 NH2 ARG A 4 8.260 -9.413 3.290 1.00 45.13 N ATOM 0 H ARG A 4 6.374 -5.870 -2.105 1.00 72.10 H new ATOM 0 HA ARG A 4 8.154 -7.752 -3.187 1.00 13.41 H new ATOM 0 HB2 ARG A 4 5.428 -7.864 -1.882 1.00 5.24 H new ATOM 0 HB3 ARG A 4 6.162 -9.324 -2.515 1.00 5.24 H new ATOM 0 HG2 ARG A 4 8.249 -8.576 -1.082 1.00 74.44 H new ATOM 0 HG3 ARG A 4 7.082 -7.584 -0.230 1.00 74.44 H new ATOM 0 HD2 ARG A 4 5.688 -9.886 -0.225 1.00 73.51 H new ATOM 0 HD3 ARG A 4 7.293 -10.575 -0.375 1.00 73.51 H new ATOM 0 HE ARG A 4 6.146 -9.317 1.983 1.00 12.33 H new ATOM 0 HH11 ARG A 4 9.147 -9.983 0.248 1.00 73.21 H new ATOM 0 HH12 ARG A 4 10.143 -9.905 1.705 1.00 73.21 H new ATOM 0 HH21 ARG A 4 7.431 -9.217 3.851 1.00 45.13 H new ATOM 0 HH22 ARG A 4 9.175 -9.472 3.736 1.00 45.13 H new ATOM 82 N ARG A 5 5.544 -7.081 -5.014 1.00 3.32 N ATOM 83 CA ARG A 5 4.917 -7.308 -6.310 1.00 62.12 C ATOM 84 C ARG A 5 5.884 -6.984 -7.446 1.00 35.41 C ATOM 85 O ARG A 5 6.073 -7.786 -8.361 1.00 22.43 O ATOM 86 CB ARG A 5 3.652 -6.458 -6.445 1.00 23.23 C ATOM 87 CG ARG A 5 2.865 -6.735 -7.715 1.00 32.11 C ATOM 88 CD ARG A 5 1.910 -7.905 -7.535 1.00 13.45 C ATOM 89 NE ARG A 5 0.802 -7.574 -6.641 1.00 64.34 N ATOM 90 CZ ARG A 5 -0.052 -8.474 -6.166 1.00 51.45 C ATOM 91 NH1 ARG A 5 0.073 -9.751 -6.497 1.00 62.42 N ATOM 92 NH2 ARG A 5 -1.034 -8.095 -5.358 1.00 72.44 N ATOM 0 H ARG A 5 5.166 -6.288 -4.496 1.00 3.32 H new ATOM 0 HA ARG A 5 4.647 -8.362 -6.375 1.00 62.12 H new ATOM 0 HB2 ARG A 5 3.010 -6.638 -5.583 1.00 23.23 H new ATOM 0 HB3 ARG A 5 3.929 -5.404 -6.422 1.00 23.23 H new ATOM 0 HG2 ARG A 5 2.303 -5.845 -7.997 1.00 32.11 H new ATOM 0 HG3 ARG A 5 3.554 -6.949 -8.532 1.00 32.11 H new ATOM 0 HD2 ARG A 5 1.516 -8.204 -8.506 1.00 13.45 H new ATOM 0 HD3 ARG A 5 2.455 -8.760 -7.136 1.00 13.45 H new ATOM 0 HE ARG A 5 0.678 -6.599 -6.367 1.00 64.34 H new ATOM 0 HH11 ARG A 5 0.827 -10.045 -7.118 1.00 62.42 H new ATOM 0 HH12 ARG A 5 -0.584 -10.440 -6.131 1.00 62.42 H new ATOM 0 HH21 ARG A 5 -1.133 -7.113 -5.102 1.00 72.44 H new ATOM 0 HH22 ARG A 5 -1.690 -8.786 -4.993 1.00 72.44 H new ATOM 106 N TYR A 6 6.491 -5.805 -7.381 1.00 11.04 N ATOM 107 CA TYR A 6 7.435 -5.374 -8.405 1.00 2.24 C ATOM 108 C TYR A 6 8.589 -6.364 -8.533 1.00 51.31 C ATOM 109 O TYR A 6 9.206 -6.482 -9.593 1.00 21.24 O ATOM 110 CB TYR A 6 7.977 -3.982 -8.075 1.00 1.02 C ATOM 111 CG TYR A 6 6.951 -2.881 -8.225 1.00 63.45 C ATOM 112 CD1 TYR A 6 6.268 -2.701 -9.422 1.00 1.00 C ATOM 113 CD2 TYR A 6 6.666 -2.022 -7.172 1.00 52.42 C ATOM 114 CE1 TYR A 6 5.331 -1.696 -9.565 1.00 35.43 C ATOM 115 CE2 TYR A 6 5.729 -1.015 -7.305 1.00 72.44 C ATOM 116 CZ TYR A 6 5.064 -0.857 -8.503 1.00 40.45 C ATOM 117 OH TYR A 6 4.131 0.145 -8.641 1.00 10.44 O ATOM 0 H TYR A 6 6.346 -5.130 -6.630 1.00 11.04 H new ATOM 0 HA TYR A 6 6.906 -5.335 -9.357 1.00 2.24 H new ATOM 0 HB2 TYR A 6 8.352 -3.981 -7.052 1.00 1.02 H new ATOM 0 HB3 TYR A 6 8.825 -3.768 -8.725 1.00 1.02 H new ATOM 0 HD1 TYR A 6 6.473 -3.358 -10.254 1.00 1.00 H new ATOM 0 HD2 TYR A 6 7.186 -2.143 -6.233 1.00 52.42 H new ATOM 0 HE1 TYR A 6 4.811 -1.568 -10.503 1.00 35.43 H new ATOM 0 HE2 TYR A 6 5.519 -0.356 -6.476 1.00 72.44 H new ATOM 0 HH TYR A 6 4.061 0.645 -7.801 1.00 10.44 H new ATOM 127 N LEU A 7 8.874 -7.073 -7.447 1.00 64.41 N ATOM 128 CA LEU A 7 9.954 -8.055 -7.436 1.00 54.04 C ATOM 129 C LEU A 7 9.487 -9.383 -8.024 1.00 25.33 C ATOM 130 O LEU A 7 10.287 -10.152 -8.557 1.00 60.22 O ATOM 131 CB LEU A 7 10.463 -8.266 -6.010 1.00 24.03 C ATOM 132 CG LEU A 7 11.192 -7.081 -5.375 1.00 40.11 C ATOM 133 CD1 LEU A 7 11.473 -7.352 -3.905 1.00 64.24 C ATOM 134 CD2 LEU A 7 12.485 -6.788 -6.122 1.00 51.42 C ATOM 0 H LEU A 7 8.373 -6.987 -6.563 1.00 64.41 H new ATOM 0 HA LEU A 7 10.768 -7.672 -8.052 1.00 54.04 H new ATOM 0 HB2 LEU A 7 9.614 -8.526 -5.377 1.00 24.03 H new ATOM 0 HB3 LEU A 7 11.136 -9.124 -6.009 1.00 24.03 H new ATOM 0 HG LEU A 7 10.549 -6.204 -5.445 1.00 40.11 H new ATOM 0 HD11 LEU A 7 11.992 -6.498 -3.470 1.00 64.24 H new ATOM 0 HD12 LEU A 7 10.532 -7.511 -3.378 1.00 64.24 H new ATOM 0 HD13 LEU A 7 12.096 -8.241 -3.812 1.00 64.24 H new ATOM 0 HD21 LEU A 7 12.990 -5.942 -5.656 1.00 51.42 H new ATOM 0 HD22 LEU A 7 13.133 -7.663 -6.084 1.00 51.42 H new ATOM 0 HD23 LEU A 7 12.259 -6.548 -7.161 1.00 51.42 H new ATOM 146 N SER A 8 8.188 -9.645 -7.923 1.00 62.35 N ATOM 147 CA SER A 8 7.615 -10.881 -8.443 1.00 64.44 C ATOM 148 C SER A 8 7.287 -10.746 -9.927 1.00 54.10 C ATOM 149 O SER A 8 7.399 -11.705 -10.690 1.00 24.40 O ATOM 150 CB SER A 8 6.354 -11.252 -7.662 1.00 14.05 C ATOM 151 OG SER A 8 5.511 -12.098 -8.425 1.00 13.52 O ATOM 0 H SER A 8 7.512 -9.018 -7.486 1.00 62.35 H new ATOM 0 HA SER A 8 8.354 -11.673 -8.323 1.00 64.44 H new ATOM 0 HB2 SER A 8 6.631 -11.751 -6.734 1.00 14.05 H new ATOM 0 HB3 SER A 8 5.813 -10.346 -7.387 1.00 14.05 H new ATOM 0 HG SER A 8 4.713 -12.322 -7.902 1.00 13.52 H new ATOM 157 N VAL A 9 6.879 -9.546 -10.329 1.00 71.32 N ATOM 158 CA VAL A 9 6.534 -9.283 -11.721 1.00 42.02 C ATOM 159 C VAL A 9 7.781 -9.243 -12.598 1.00 12.01 C ATOM 160 O VAL A 9 7.723 -9.538 -13.792 1.00 10.21 O ATOM 161 CB VAL A 9 5.773 -7.952 -11.869 1.00 2.01 C ATOM 162 CG1 VAL A 9 4.513 -7.960 -11.017 1.00 72.05 C ATOM 163 CG2 VAL A 9 6.671 -6.782 -11.496 1.00 53.55 C ATOM 0 H VAL A 9 6.779 -8.741 -9.710 1.00 71.32 H new ATOM 0 HA VAL A 9 5.890 -10.099 -12.047 1.00 42.02 H new ATOM 0 HB VAL A 9 5.477 -7.836 -12.912 1.00 2.01 H new ATOM 0 HG11 VAL A 9 3.988 -7.012 -11.134 1.00 72.05 H new ATOM 0 HG12 VAL A 9 3.864 -8.776 -11.335 1.00 72.05 H new ATOM 0 HG13 VAL A 9 4.783 -8.098 -9.970 1.00 72.05 H new ATOM 0 HG21 VAL A 9 6.118 -5.849 -11.606 1.00 53.55 H new ATOM 0 HG22 VAL A 9 6.998 -6.890 -10.462 1.00 53.55 H new ATOM 0 HG23 VAL A 9 7.541 -6.767 -12.152 1.00 53.55 H new ATOM 173 N PHE A 10 8.908 -8.877 -11.997 1.00 43.24 N ATOM 174 CA PHE A 10 10.170 -8.798 -12.724 1.00 4.45 C ATOM 175 C PHE A 10 10.538 -10.151 -13.324 1.00 60.24 C ATOM 176 O PHE A 10 11.250 -10.226 -14.326 1.00 55.44 O ATOM 177 CB PHE A 10 11.288 -8.319 -11.795 1.00 3.30 C ATOM 178 CG PHE A 10 12.436 -7.676 -12.520 1.00 71.02 C ATOM 179 CD1 PHE A 10 13.342 -8.446 -13.232 1.00 34.34 C ATOM 180 CD2 PHE A 10 12.609 -6.302 -12.490 1.00 42.30 C ATOM 181 CE1 PHE A 10 14.399 -7.858 -13.900 1.00 74.15 C ATOM 182 CE2 PHE A 10 13.664 -5.708 -13.157 1.00 51.12 C ATOM 183 CZ PHE A 10 14.560 -6.487 -13.862 1.00 64.12 C ATOM 0 H PHE A 10 8.974 -8.631 -11.009 1.00 43.24 H new ATOM 0 HA PHE A 10 10.048 -8.081 -13.536 1.00 4.45 H new ATOM 0 HB2 PHE A 10 10.875 -7.607 -11.080 1.00 3.30 H new ATOM 0 HB3 PHE A 10 11.661 -9.167 -11.221 1.00 3.30 H new ATOM 0 HD1 PHE A 10 13.220 -9.519 -13.265 1.00 34.34 H new ATOM 0 HD2 PHE A 10 11.912 -5.688 -11.939 1.00 42.30 H new ATOM 0 HE1 PHE A 10 15.098 -8.470 -14.451 1.00 74.15 H new ATOM 0 HE2 PHE A 10 13.787 -4.635 -13.127 1.00 51.12 H new ATOM 0 HZ PHE A 10 15.385 -6.025 -14.383 1.00 64.12 H new ATOM 193 N PHE A 11 10.048 -11.220 -12.704 1.00 42.33 N ATOM 194 CA PHE A 11 10.326 -12.571 -13.176 1.00 32.41 C ATOM 195 C PHE A 11 9.336 -12.982 -14.262 1.00 61.42 C ATOM 196 O PHE A 11 9.695 -13.677 -15.213 1.00 51.12 O ATOM 197 CB PHE A 11 10.264 -13.563 -12.012 1.00 61.03 C ATOM 198 CG PHE A 11 11.490 -13.546 -11.145 1.00 20.22 C ATOM 199 CD1 PHE A 11 11.742 -12.478 -10.299 1.00 13.10 C ATOM 200 CD2 PHE A 11 12.390 -14.599 -11.175 1.00 5.25 C ATOM 201 CE1 PHE A 11 12.869 -12.460 -9.500 1.00 45.33 C ATOM 202 CE2 PHE A 11 13.520 -14.586 -10.378 1.00 31.43 C ATOM 203 CZ PHE A 11 13.759 -13.516 -9.539 1.00 10.32 C ATOM 0 H PHE A 11 9.457 -11.176 -11.874 1.00 42.33 H new ATOM 0 HA PHE A 11 11.330 -12.582 -13.601 1.00 32.41 H new ATOM 0 HB2 PHE A 11 9.392 -13.337 -11.399 1.00 61.03 H new ATOM 0 HB3 PHE A 11 10.123 -14.568 -12.409 1.00 61.03 H new ATOM 0 HD1 PHE A 11 11.049 -11.650 -10.264 1.00 13.10 H new ATOM 0 HD2 PHE A 11 12.207 -15.439 -11.828 1.00 5.25 H new ATOM 0 HE1 PHE A 11 13.054 -11.621 -8.845 1.00 45.33 H new ATOM 0 HE2 PHE A 11 14.215 -15.412 -10.412 1.00 31.43 H new ATOM 0 HZ PHE A 11 14.640 -13.504 -8.914 1.00 10.32 H new ATOM 213 N ARG A 12 8.089 -12.549 -14.113 1.00 12.44 N ATOM 214 CA ARG A 12 7.046 -12.872 -15.079 1.00 22.30 C ATOM 215 C ARG A 12 7.208 -12.045 -16.351 1.00 12.33 C ATOM 216 O ARG A 12 6.783 -12.456 -17.431 1.00 31.14 O ATOM 217 CB ARG A 12 5.664 -12.628 -14.471 1.00 31.11 C ATOM 218 CG ARG A 12 5.418 -13.403 -13.187 1.00 32.12 C ATOM 219 CD ARG A 12 4.498 -14.592 -13.421 1.00 4.51 C ATOM 220 NE ARG A 12 3.091 -14.233 -13.269 1.00 12.21 N ATOM 221 CZ ARG A 12 2.094 -15.104 -13.380 1.00 23.24 C ATOM 222 NH1 ARG A 12 2.350 -16.379 -13.641 1.00 54.44 N ATOM 223 NH2 ARG A 12 0.839 -14.701 -13.228 1.00 22.31 N ATOM 0 H ARG A 12 7.776 -11.973 -13.332 1.00 12.44 H new ATOM 0 HA ARG A 12 7.140 -13.927 -15.338 1.00 22.30 H new ATOM 0 HB2 ARG A 12 5.548 -11.563 -14.270 1.00 31.11 H new ATOM 0 HB3 ARG A 12 4.902 -12.900 -15.201 1.00 31.11 H new ATOM 0 HG2 ARG A 12 6.369 -13.751 -12.783 1.00 32.12 H new ATOM 0 HG3 ARG A 12 4.977 -12.742 -12.441 1.00 32.12 H new ATOM 0 HD2 ARG A 12 4.665 -14.988 -14.423 1.00 4.51 H new ATOM 0 HD3 ARG A 12 4.747 -15.387 -12.718 1.00 4.51 H new ATOM 0 HE ARG A 12 2.861 -13.260 -13.066 1.00 12.21 H new ATOM 0 HH11 ARG A 12 3.314 -16.692 -13.757 1.00 54.44 H new ATOM 0 HH12 ARG A 12 1.583 -17.046 -13.726 1.00 54.44 H new ATOM 0 HH21 ARG A 12 0.639 -13.722 -13.026 1.00 22.31 H new ATOM 0 HH22 ARG A 12 0.074 -15.371 -13.313 1.00 22.31 H new ATOM 237 N LYS A 13 7.824 -10.875 -16.215 1.00 63.51 N ATOM 238 CA LYS A 13 8.043 -9.989 -17.352 1.00 23.11 C ATOM 239 C LYS A 13 9.089 -10.568 -18.300 1.00 31.13 C ATOM 240 O LYS A 13 9.094 -10.267 -19.494 1.00 11.53 O ATOM 241 CB LYS A 13 8.487 -8.607 -16.869 1.00 4.42 C ATOM 242 CG LYS A 13 8.218 -7.497 -17.871 1.00 5.15 C ATOM 243 CD LYS A 13 6.735 -7.184 -17.971 1.00 10.10 C ATOM 244 CE LYS A 13 6.319 -6.126 -16.960 1.00 71.31 C ATOM 245 NZ LYS A 13 5.139 -5.347 -17.427 1.00 12.03 N ATOM 0 H LYS A 13 8.180 -10.519 -15.328 1.00 63.51 H new ATOM 0 HA LYS A 13 7.101 -9.893 -17.893 1.00 23.11 H new ATOM 0 HB2 LYS A 13 7.973 -8.375 -15.936 1.00 4.42 H new ATOM 0 HB3 LYS A 13 9.554 -8.634 -16.647 1.00 4.42 H new ATOM 0 HG2 LYS A 13 8.761 -6.599 -17.576 1.00 5.15 H new ATOM 0 HG3 LYS A 13 8.596 -7.790 -18.850 1.00 5.15 H new ATOM 0 HD2 LYS A 13 6.502 -6.838 -18.978 1.00 10.10 H new ATOM 0 HD3 LYS A 13 6.158 -8.094 -17.805 1.00 10.10 H new ATOM 0 HE2 LYS A 13 6.085 -6.604 -16.009 1.00 71.31 H new ATOM 0 HE3 LYS A 13 7.153 -5.448 -16.779 1.00 71.31 H new ATOM 0 HZ1 LYS A 13 4.887 -4.636 -16.711 1.00 12.03 H new ATOM 0 HZ2 LYS A 13 5.370 -4.870 -18.322 1.00 12.03 H new ATOM 0 HZ3 LYS A 13 4.335 -5.990 -17.575 1.00 12.03 H new ATOM 259 N HIS A 14 9.973 -11.402 -17.761 1.00 35.23 N ATOM 260 CA HIS A 14 11.022 -12.025 -18.560 1.00 31.35 C ATOM 261 C HIS A 14 10.760 -13.519 -18.730 1.00 45.30 C ATOM 262 O HIS A 14 10.468 -13.985 -19.831 1.00 74.43 O ATOM 263 CB HIS A 14 12.387 -11.806 -17.907 1.00 41.20 C ATOM 264 CG HIS A 14 12.943 -10.433 -18.129 1.00 23.01 C ATOM 265 ND1 HIS A 14 12.817 -9.754 -19.322 1.00 52.41 N ATOM 266 CD2 HIS A 14 13.630 -9.612 -17.301 1.00 2.31 C ATOM 267 CE1 HIS A 14 13.403 -8.574 -19.219 1.00 65.41 C ATOM 268 NE2 HIS A 14 13.905 -8.463 -18.002 1.00 74.31 N ATOM 0 H HIS A 14 9.984 -11.662 -16.775 1.00 35.23 H new ATOM 0 HA HIS A 14 11.020 -11.559 -19.545 1.00 31.35 H new ATOM 0 HB2 HIS A 14 12.301 -11.985 -16.835 1.00 41.20 H new ATOM 0 HB3 HIS A 14 13.090 -12.542 -18.298 1.00 41.20 H new ATOM 0 HD2 HIS A 14 13.910 -9.821 -16.279 1.00 2.31 H new ATOM 0 HE1 HIS A 14 13.462 -7.827 -19.997 1.00 65.41 H new ATOM 0 HE2 HIS A 14 14.414 -7.656 -17.642 1.00 74.31 H new ATOM 276 N ILE A 15 10.869 -14.262 -17.634 1.00 61.33 N ATOM 277 CA ILE A 15 10.644 -15.702 -17.663 1.00 61.13 C ATOM 278 C ILE A 15 9.246 -16.030 -18.176 1.00 51.20 C ATOM 279 O ILE A 15 9.082 -16.544 -19.283 1.00 64.11 O ATOM 280 CB ILE A 15 10.827 -16.329 -16.268 1.00 42.24 C ATOM 281 CG1 ILE A 15 12.200 -15.966 -15.698 1.00 51.15 C ATOM 282 CG2 ILE A 15 10.660 -17.839 -16.340 1.00 72.23 C ATOM 283 CD1 ILE A 15 12.131 -15.090 -14.468 1.00 13.55 C ATOM 0 H ILE A 15 11.112 -13.891 -16.715 1.00 61.33 H new ATOM 0 HA ILE A 15 11.386 -16.123 -18.342 1.00 61.13 H new ATOM 0 HB ILE A 15 10.061 -15.930 -15.603 1.00 42.24 H new ATOM 0 HG12 ILE A 15 12.736 -16.883 -15.452 1.00 51.15 H new ATOM 0 HG13 ILE A 15 12.780 -15.454 -16.466 1.00 51.15 H new ATOM 0 HG21 ILE A 15 10.792 -18.267 -15.347 1.00 72.23 H new ATOM 0 HG22 ILE A 15 9.662 -18.078 -16.708 1.00 72.23 H new ATOM 0 HG23 ILE A 15 11.406 -18.256 -17.017 1.00 72.23 H new ATOM 0 HD11 ILE A 15 13.140 -14.873 -14.119 1.00 13.55 H new ATOM 0 HD12 ILE A 15 11.623 -14.157 -14.714 1.00 13.55 H new ATOM 0 HD13 ILE A 15 11.579 -15.607 -13.683 1.00 13.55 H new ATOM 295 N THR A 16 8.238 -15.727 -17.364 1.00 74.00 N ATOM 296 CA THR A 16 6.853 -15.988 -17.735 1.00 34.31 C ATOM 297 C THR A 16 6.327 -14.919 -18.686 1.00 11.03 C ATOM 298 O THR A 16 5.135 -14.878 -18.992 1.00 61.15 O ATOM 299 CB THR A 16 5.941 -16.050 -16.495 1.00 10.31 C ATOM 300 OG1 THR A 16 6.734 -16.182 -15.310 1.00 31.21 O ATOM 301 CG2 THR A 16 4.970 -17.216 -16.594 1.00 72.44 C ATOM 0 H THR A 16 8.355 -15.300 -16.445 1.00 74.00 H new ATOM 0 HA THR A 16 6.838 -16.956 -18.237 1.00 34.31 H new ATOM 0 HB THR A 16 5.368 -15.124 -16.447 1.00 10.31 H new ATOM 0 HG1 THR A 16 6.179 -16.533 -14.583 1.00 31.21 H new ATOM 0 HG21 THR A 16 4.337 -17.239 -15.707 1.00 72.44 H new ATOM 0 HG22 THR A 16 4.348 -17.097 -17.481 1.00 72.44 H new ATOM 0 HG23 THR A 16 5.528 -18.149 -16.665 1.00 72.44 H new TER 309 THR A 16