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+ -133:sc= -0.0581 (180deg=-0.728) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 72:sc= 0.105 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 X(o=0,f=-0.00078) USER MOD Single : A 16 THR OG1 : rot -130:sc= -1.36 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.595 -0.921 -2.594 1.00 72.11 N ATOM 2 CA GLU A 1 0.542 -1.456 -3.333 1.00 4.00 C ATOM 3 C GLU A 1 1.580 -2.045 -2.382 1.00 62.40 C ATOM 4 O GLU A 1 1.469 -1.913 -1.163 1.00 53.21 O ATOM 5 CB GLU A 1 1.183 -0.362 -4.189 1.00 52.44 C ATOM 6 CG GLU A 1 0.236 0.243 -5.212 1.00 71.04 C ATOM 7 CD GLU A 1 0.019 -0.660 -6.411 1.00 54.32 C ATOM 8 OE1 GLU A 1 -0.727 -1.653 -6.278 1.00 23.03 O ATOM 9 OE2 GLU A 1 0.593 -0.374 -7.482 1.00 44.51 O ATOM 0 H1 GLU A 1 -1.479 -1.249 -3.033 1.00 72.11 H new ATOM 0 H2 GLU A 1 -0.555 -1.250 -1.608 1.00 72.11 H new ATOM 0 H3 GLU A 1 -0.563 0.118 -2.613 1.00 72.11 H new ATOM 0 HA GLU A 1 0.178 -2.251 -3.984 1.00 4.00 H new ATOM 0 HB2 GLU A 1 1.553 0.429 -3.536 1.00 52.44 H new ATOM 0 HB3 GLU A 1 2.047 -0.777 -4.707 1.00 52.44 H new ATOM 0 HG2 GLU A 1 -0.724 0.447 -4.737 1.00 71.04 H new ATOM 0 HG3 GLU A 1 0.635 1.200 -5.550 1.00 71.04 H new ATOM 16 N LYS A 2 2.590 -2.698 -2.948 1.00 53.23 N ATOM 17 CA LYS A 2 3.649 -3.308 -2.153 1.00 51.04 C ATOM 18 C LYS A 2 4.887 -3.569 -3.005 1.00 51.04 C ATOM 19 O LYS A 2 4.788 -3.774 -4.215 1.00 61.24 O ATOM 20 CB LYS A 2 3.159 -4.618 -1.533 1.00 33.04 C ATOM 21 CG LYS A 2 3.921 -5.021 -0.282 1.00 73.11 C ATOM 22 CD LYS A 2 3.427 -4.264 0.940 1.00 64.32 C ATOM 23 CE LYS A 2 2.090 -4.801 1.425 1.00 14.02 C ATOM 24 NZ LYS A 2 1.619 -4.093 2.648 1.00 72.31 N ATOM 0 H LYS A 2 2.697 -2.818 -3.955 1.00 53.23 H new ATOM 0 HA LYS A 2 3.917 -2.614 -1.357 1.00 51.04 H new ATOM 0 HB2 LYS A 2 2.101 -4.521 -1.289 1.00 33.04 H new ATOM 0 HB3 LYS A 2 3.244 -5.414 -2.272 1.00 33.04 H new ATOM 0 HG2 LYS A 2 3.810 -6.093 -0.117 1.00 73.11 H new ATOM 0 HG3 LYS A 2 4.984 -4.829 -0.425 1.00 73.11 H new ATOM 0 HD2 LYS A 2 4.163 -4.342 1.740 1.00 64.32 H new ATOM 0 HD3 LYS A 2 3.329 -3.206 0.699 1.00 64.32 H new ATOM 0 HE2 LYS A 2 1.347 -4.694 0.635 1.00 14.02 H new ATOM 0 HE3 LYS A 2 2.181 -5.867 1.635 1.00 14.02 H new ATOM 0 HZ1 LYS A 2 0.705 -4.488 2.947 1.00 72.31 H new ATOM 0 HZ2 LYS A 2 2.316 -4.216 3.410 1.00 72.31 H new ATOM 0 HZ3 LYS A 2 1.508 -3.080 2.441 1.00 72.31 H new ATOM 38 N PHE A 3 6.052 -3.561 -2.366 1.00 70.02 N ATOM 39 CA PHE A 3 7.309 -3.798 -3.066 1.00 4.52 C ATOM 40 C PHE A 3 7.416 -5.252 -3.516 1.00 42.51 C ATOM 41 O PHE A 3 8.026 -5.551 -4.542 1.00 63.45 O ATOM 42 CB PHE A 3 8.494 -3.443 -2.164 1.00 53.21 C ATOM 43 CG PHE A 3 9.783 -3.260 -2.912 1.00 62.43 C ATOM 44 CD1 PHE A 3 9.834 -2.469 -4.049 1.00 22.32 C ATOM 45 CD2 PHE A 3 10.944 -3.880 -2.479 1.00 45.40 C ATOM 46 CE1 PHE A 3 11.019 -2.301 -4.739 1.00 43.35 C ATOM 47 CE2 PHE A 3 12.133 -3.714 -3.165 1.00 72.24 C ATOM 48 CZ PHE A 3 12.170 -2.923 -4.297 1.00 3.24 C ATOM 0 H PHE A 3 6.152 -3.393 -1.365 1.00 70.02 H new ATOM 0 HA PHE A 3 7.329 -3.160 -3.950 1.00 4.52 H new ATOM 0 HB2 PHE A 3 8.265 -2.526 -1.621 1.00 53.21 H new ATOM 0 HB3 PHE A 3 8.623 -4.230 -1.421 1.00 53.21 H new ATOM 0 HD1 PHE A 3 8.938 -1.979 -4.399 1.00 22.32 H new ATOM 0 HD2 PHE A 3 10.920 -4.500 -1.595 1.00 45.40 H new ATOM 0 HE1 PHE A 3 11.045 -1.683 -5.624 1.00 43.35 H new ATOM 0 HE2 PHE A 3 13.031 -4.202 -2.816 1.00 72.24 H new ATOM 0 HZ PHE A 3 13.097 -2.791 -4.835 1.00 3.24 H new ATOM 58 N ARG A 4 6.819 -6.150 -2.740 1.00 71.34 N ATOM 59 CA ARG A 4 6.848 -7.573 -3.058 1.00 11.05 C ATOM 60 C ARG A 4 6.371 -7.822 -4.486 1.00 1.55 C ATOM 61 O ARG A 4 6.959 -8.619 -5.217 1.00 10.51 O ATOM 62 CB ARG A 4 5.975 -8.354 -2.074 1.00 21.42 C ATOM 63 CG ARG A 4 6.477 -9.763 -1.800 1.00 3.44 C ATOM 64 CD ARG A 4 5.869 -10.769 -2.764 1.00 51.40 C ATOM 65 NE ARG A 4 6.746 -11.915 -2.985 1.00 24.14 N ATOM 66 CZ ARG A 4 6.483 -12.886 -3.852 1.00 41.24 C ATOM 67 NH1 ARG A 4 5.374 -12.849 -4.577 1.00 54.53 N ATOM 68 NH2 ARG A 4 7.331 -13.896 -3.997 1.00 31.34 N ATOM 0 H ARG A 4 6.310 -5.918 -1.887 1.00 71.34 H new ATOM 0 HA ARG A 4 7.879 -7.918 -2.973 1.00 11.05 H new ATOM 0 HB2 ARG A 4 5.924 -7.806 -1.133 1.00 21.42 H new ATOM 0 HB3 ARG A 4 4.960 -8.409 -2.467 1.00 21.42 H new ATOM 0 HG2 ARG A 4 7.563 -9.786 -1.886 1.00 3.44 H new ATOM 0 HG3 ARG A 4 6.232 -10.045 -0.776 1.00 3.44 H new ATOM 0 HD2 ARG A 4 4.913 -11.115 -2.371 1.00 51.40 H new ATOM 0 HD3 ARG A 4 5.664 -10.280 -3.717 1.00 51.40 H new ATOM 0 HE ARG A 4 7.608 -11.973 -2.444 1.00 24.14 H new ATOM 0 HH11 ARG A 4 4.720 -12.073 -4.470 1.00 54.53 H new ATOM 0 HH12 ARG A 4 5.174 -13.596 -5.242 1.00 54.53 H new ATOM 0 HH21 ARG A 4 8.186 -13.927 -3.442 1.00 31.34 H new ATOM 0 HH22 ARG A 4 7.128 -14.641 -4.663 1.00 31.34 H new ATOM 82 N ARG A 5 5.302 -7.134 -4.875 1.00 63.40 N ATOM 83 CA ARG A 5 4.746 -7.282 -6.214 1.00 54.24 C ATOM 84 C ARG A 5 5.737 -6.803 -7.271 1.00 21.50 C ATOM 85 O ARG A 5 5.939 -7.463 -8.291 1.00 52.52 O ATOM 86 CB ARG A 5 3.437 -6.498 -6.335 1.00 45.02 C ATOM 87 CG ARG A 5 2.778 -6.620 -7.699 1.00 43.33 C ATOM 88 CD ARG A 5 2.329 -8.046 -7.975 1.00 53.15 C ATOM 89 NE ARG A 5 1.492 -8.574 -6.901 1.00 52.33 N ATOM 90 CZ ARG A 5 0.219 -8.235 -6.727 1.00 62.23 C ATOM 91 NH1 ARG A 5 -0.360 -7.374 -7.553 1.00 31.43 N ATOM 92 NH2 ARG A 5 -0.477 -8.758 -5.726 1.00 61.41 N ATOM 0 H ARG A 5 4.805 -6.470 -4.282 1.00 63.40 H new ATOM 0 HA ARG A 5 4.546 -8.340 -6.382 1.00 54.24 H new ATOM 0 HB2 ARG A 5 2.742 -6.848 -5.572 1.00 45.02 H new ATOM 0 HB3 ARG A 5 3.633 -5.446 -6.128 1.00 45.02 H new ATOM 0 HG2 ARG A 5 1.919 -5.951 -7.751 1.00 43.33 H new ATOM 0 HG3 ARG A 5 3.477 -6.302 -8.472 1.00 43.33 H new ATOM 0 HD2 ARG A 5 1.776 -8.077 -8.914 1.00 53.15 H new ATOM 0 HD3 ARG A 5 3.204 -8.684 -8.100 1.00 53.15 H new ATOM 0 HE ARG A 5 1.907 -9.239 -6.249 1.00 52.33 H new ATOM 0 HH11 ARG A 5 0.172 -6.970 -8.324 1.00 31.43 H new ATOM 0 HH12 ARG A 5 -1.337 -7.115 -7.417 1.00 31.43 H new ATOM 0 HH21 ARG A 5 -0.035 -9.421 -5.089 1.00 61.41 H new ATOM 0 HH22 ARG A 5 -1.454 -8.497 -5.593 1.00 61.41 H new ATOM 106 N TYR A 6 6.352 -5.653 -7.020 1.00 25.55 N ATOM 107 CA TYR A 6 7.321 -5.085 -7.950 1.00 74.21 C ATOM 108 C TYR A 6 8.527 -6.005 -8.110 1.00 3.11 C ATOM 109 O TYR A 6 9.202 -5.991 -9.141 1.00 12.35 O ATOM 110 CB TYR A 6 7.776 -3.707 -7.467 1.00 31.22 C ATOM 111 CG TYR A 6 6.686 -2.660 -7.508 1.00 34.54 C ATOM 112 CD1 TYR A 6 5.868 -2.525 -8.623 1.00 14.44 C ATOM 113 CD2 TYR A 6 6.474 -1.807 -6.432 1.00 51.11 C ATOM 114 CE1 TYR A 6 4.871 -1.569 -8.665 1.00 35.21 C ATOM 115 CE2 TYR A 6 5.478 -0.850 -6.465 1.00 4.30 C ATOM 116 CZ TYR A 6 4.680 -0.735 -7.584 1.00 14.45 C ATOM 117 OH TYR A 6 3.688 0.219 -7.621 1.00 33.53 O ATOM 0 H TYR A 6 6.197 -5.095 -6.180 1.00 25.55 H new ATOM 0 HA TYR A 6 6.836 -4.980 -8.921 1.00 74.21 H new ATOM 0 HB2 TYR A 6 8.147 -3.794 -6.446 1.00 31.22 H new ATOM 0 HB3 TYR A 6 8.612 -3.373 -8.082 1.00 31.22 H new ATOM 0 HD1 TYR A 6 6.014 -3.178 -9.471 1.00 14.44 H new ATOM 0 HD2 TYR A 6 7.098 -1.893 -5.555 1.00 51.11 H new ATOM 0 HE1 TYR A 6 4.245 -1.476 -9.540 1.00 35.21 H new ATOM 0 HE2 TYR A 6 5.325 -0.196 -5.619 1.00 4.30 H new ATOM 0 HH TYR A 6 2.813 -0.216 -7.548 1.00 33.53 H new ATOM 127 N LEU A 7 8.793 -6.804 -7.083 1.00 24.41 N ATOM 128 CA LEU A 7 9.918 -7.733 -7.108 1.00 4.25 C ATOM 129 C LEU A 7 9.550 -9.016 -7.845 1.00 54.25 C ATOM 130 O LEU A 7 10.415 -9.700 -8.392 1.00 32.13 O ATOM 131 CB LEU A 7 10.365 -8.061 -5.682 1.00 22.31 C ATOM 132 CG LEU A 7 11.094 -6.945 -4.933 1.00 21.21 C ATOM 133 CD1 LEU A 7 11.158 -7.254 -3.445 1.00 54.31 C ATOM 134 CD2 LEU A 7 12.493 -6.748 -5.499 1.00 31.32 C ATOM 0 H LEU A 7 8.246 -6.828 -6.223 1.00 24.41 H new ATOM 0 HA LEU A 7 10.740 -7.254 -7.640 1.00 4.25 H new ATOM 0 HB2 LEU A 7 9.486 -8.345 -5.104 1.00 22.31 H new ATOM 0 HB3 LEU A 7 11.018 -8.933 -5.719 1.00 22.31 H new ATOM 0 HG LEU A 7 10.535 -6.019 -5.067 1.00 21.21 H new ATOM 0 HD11 LEU A 7 11.680 -6.449 -2.928 1.00 54.31 H new ATOM 0 HD12 LEU A 7 10.147 -7.344 -3.048 1.00 54.31 H new ATOM 0 HD13 LEU A 7 11.693 -8.191 -3.291 1.00 54.31 H new ATOM 0 HD21 LEU A 7 12.997 -5.950 -4.954 1.00 31.32 H new ATOM 0 HD22 LEU A 7 13.061 -7.673 -5.396 1.00 31.32 H new ATOM 0 HD23 LEU A 7 12.425 -6.480 -6.553 1.00 31.32 H new ATOM 146 N SER A 8 8.259 -9.335 -7.859 1.00 43.40 N ATOM 147 CA SER A 8 7.776 -10.536 -8.529 1.00 32.32 C ATOM 148 C SER A 8 7.520 -10.268 -10.009 1.00 10.23 C ATOM 149 O SER A 8 7.903 -11.059 -10.870 1.00 61.14 O ATOM 150 CB SER A 8 6.494 -11.037 -7.861 1.00 30.33 C ATOM 151 OG SER A 8 5.805 -11.949 -8.699 1.00 14.42 O ATOM 0 H SER A 8 7.530 -8.778 -7.414 1.00 43.40 H new ATOM 0 HA SER A 8 8.546 -11.303 -8.445 1.00 32.32 H new ATOM 0 HB2 SER A 8 6.738 -11.521 -6.915 1.00 30.33 H new ATOM 0 HB3 SER A 8 5.847 -10.191 -7.629 1.00 30.33 H new ATOM 0 HG SER A 8 4.990 -12.256 -8.249 1.00 14.42 H new ATOM 157 N VAL A 9 6.869 -9.145 -10.296 1.00 41.10 N ATOM 158 CA VAL A 9 6.562 -8.770 -11.671 1.00 41.31 C ATOM 159 C VAL A 9 7.822 -8.748 -12.529 1.00 40.41 C ATOM 160 O VAL A 9 7.772 -9.005 -13.732 1.00 54.21 O ATOM 161 CB VAL A 9 5.884 -7.388 -11.738 1.00 23.20 C ATOM 162 CG1 VAL A 9 4.570 -7.401 -10.973 1.00 11.54 C ATOM 163 CG2 VAL A 9 6.815 -6.312 -11.199 1.00 33.22 C ATOM 0 H VAL A 9 6.544 -8.479 -9.595 1.00 41.10 H new ATOM 0 HA VAL A 9 5.875 -9.523 -12.059 1.00 41.31 H new ATOM 0 HB VAL A 9 5.667 -7.158 -12.781 1.00 23.20 H new ATOM 0 HG11 VAL A 9 4.105 -6.417 -11.031 1.00 11.54 H new ATOM 0 HG12 VAL A 9 3.902 -8.144 -11.409 1.00 11.54 H new ATOM 0 HG13 VAL A 9 4.759 -7.652 -9.929 1.00 11.54 H new ATOM 0 HG21 VAL A 9 6.320 -5.342 -11.254 1.00 33.22 H new ATOM 0 HG22 VAL A 9 7.065 -6.534 -10.162 1.00 33.22 H new ATOM 0 HG23 VAL A 9 7.727 -6.288 -11.795 1.00 33.22 H new ATOM 173 N PHE A 10 8.953 -8.439 -11.902 1.00 54.05 N ATOM 174 CA PHE A 10 10.227 -8.383 -12.609 1.00 2.44 C ATOM 175 C PHE A 10 10.631 -9.765 -13.113 1.00 2.01 C ATOM 176 O PHE A 10 11.359 -9.891 -14.098 1.00 5.44 O ATOM 177 CB PHE A 10 11.318 -7.823 -11.693 1.00 15.23 C ATOM 178 CG PHE A 10 11.467 -6.331 -11.781 1.00 14.23 C ATOM 179 CD1 PHE A 10 10.352 -5.507 -11.758 1.00 65.53 C ATOM 180 CD2 PHE A 10 12.721 -5.752 -11.886 1.00 51.33 C ATOM 181 CE1 PHE A 10 10.486 -4.134 -11.839 1.00 21.13 C ATOM 182 CE2 PHE A 10 12.861 -4.379 -11.967 1.00 32.14 C ATOM 183 CZ PHE A 10 11.742 -3.569 -11.944 1.00 70.30 C ATOM 0 H PHE A 10 9.013 -8.224 -10.907 1.00 54.05 H new ATOM 0 HA PHE A 10 10.108 -7.723 -13.468 1.00 2.44 H new ATOM 0 HB2 PHE A 10 11.092 -8.097 -10.663 1.00 15.23 H new ATOM 0 HB3 PHE A 10 12.269 -8.291 -11.946 1.00 15.23 H new ATOM 0 HD1 PHE A 10 9.367 -5.943 -11.676 1.00 65.53 H new ATOM 0 HD2 PHE A 10 13.599 -6.380 -11.905 1.00 51.33 H new ATOM 0 HE1 PHE A 10 9.609 -3.503 -11.820 1.00 21.13 H new ATOM 0 HE2 PHE A 10 13.844 -3.940 -12.048 1.00 32.14 H new ATOM 0 HZ PHE A 10 11.849 -2.496 -12.008 1.00 70.30 H new ATOM 193 N PHE A 11 10.153 -10.800 -12.430 1.00 64.21 N ATOM 194 CA PHE A 11 10.465 -12.174 -12.807 1.00 3.02 C ATOM 195 C PHE A 11 9.477 -12.690 -13.849 1.00 1.12 C ATOM 196 O PHE A 11 9.869 -13.306 -14.840 1.00 41.21 O ATOM 197 CB PHE A 11 10.444 -13.081 -11.574 1.00 51.54 C ATOM 198 CG PHE A 11 11.728 -13.064 -10.796 1.00 23.12 C ATOM 199 CD1 PHE A 11 12.167 -11.902 -10.181 1.00 73.25 C ATOM 200 CD2 PHE A 11 12.497 -14.211 -10.679 1.00 5.32 C ATOM 201 CE1 PHE A 11 13.348 -11.884 -9.464 1.00 10.20 C ATOM 202 CE2 PHE A 11 13.679 -14.198 -9.962 1.00 62.43 C ATOM 203 CZ PHE A 11 14.106 -13.033 -9.355 1.00 73.32 C ATOM 0 H PHE A 11 9.548 -10.714 -11.613 1.00 64.21 H new ATOM 0 HA PHE A 11 11.464 -12.187 -13.242 1.00 3.02 H new ATOM 0 HB2 PHE A 11 9.628 -12.773 -10.920 1.00 51.54 H new ATOM 0 HB3 PHE A 11 10.232 -14.103 -11.888 1.00 51.54 H new ATOM 0 HD1 PHE A 11 11.579 -11.000 -10.263 1.00 73.25 H new ATOM 0 HD2 PHE A 11 12.169 -15.125 -11.153 1.00 5.32 H new ATOM 0 HE1 PHE A 11 13.678 -10.972 -8.989 1.00 10.20 H new ATOM 0 HE2 PHE A 11 14.269 -15.099 -9.876 1.00 62.43 H new ATOM 0 HZ PHE A 11 15.030 -13.021 -8.797 1.00 73.32 H new ATOM 213 N ARG A 12 8.194 -12.434 -13.616 1.00 71.22 N ATOM 214 CA ARG A 12 7.149 -12.874 -14.533 1.00 11.22 C ATOM 215 C ARG A 12 7.338 -12.250 -15.913 1.00 25.44 C ATOM 216 O ARG A 12 7.021 -12.864 -16.932 1.00 45.31 O ATOM 217 CB ARG A 12 5.770 -12.508 -13.981 1.00 52.21 C ATOM 218 CG ARG A 12 5.515 -13.036 -12.579 1.00 1.33 C ATOM 219 CD ARG A 12 5.190 -14.521 -12.593 1.00 70.22 C ATOM 220 NE ARG A 12 6.391 -15.345 -12.492 1.00 63.42 N ATOM 221 CZ ARG A 12 6.371 -16.643 -12.207 1.00 53.34 C ATOM 222 NH1 ARG A 12 5.216 -17.260 -11.997 1.00 25.30 N ATOM 223 NH2 ARG A 12 7.506 -17.325 -12.133 1.00 63.10 N ATOM 0 H ARG A 12 7.853 -11.925 -12.801 1.00 71.22 H new ATOM 0 HA ARG A 12 7.219 -13.957 -14.631 1.00 11.22 H new ATOM 0 HB2 ARG A 12 5.667 -11.423 -13.976 1.00 52.21 H new ATOM 0 HB3 ARG A 12 5.004 -12.898 -14.652 1.00 52.21 H new ATOM 0 HG2 ARG A 12 6.393 -12.861 -11.958 1.00 1.33 H new ATOM 0 HG3 ARG A 12 4.690 -12.486 -12.127 1.00 1.33 H new ATOM 0 HD2 ARG A 12 4.520 -14.753 -11.765 1.00 70.22 H new ATOM 0 HD3 ARG A 12 4.658 -14.767 -13.512 1.00 70.22 H new ATOM 0 HE ARG A 12 7.295 -14.900 -12.649 1.00 63.42 H new ATOM 0 HH11 ARG A 12 4.341 -16.738 -12.054 1.00 25.30 H new ATOM 0 HH12 ARG A 12 5.202 -18.256 -11.778 1.00 25.30 H new ATOM 0 HH21 ARG A 12 8.396 -16.853 -12.295 1.00 63.10 H new ATOM 0 HH22 ARG A 12 7.489 -18.321 -11.914 1.00 63.10 H new ATOM 237 N LYS A 13 7.857 -11.027 -15.937 1.00 60.33 N ATOM 238 CA LYS A 13 8.090 -10.320 -17.191 1.00 1.33 C ATOM 239 C LYS A 13 8.974 -11.141 -18.123 1.00 64.51 C ATOM 240 O LYS A 13 8.696 -11.257 -19.317 1.00 73.50 O ATOM 241 CB LYS A 13 8.740 -8.961 -16.920 1.00 23.11 C ATOM 242 CG LYS A 13 8.400 -7.906 -17.958 1.00 75.00 C ATOM 243 CD LYS A 13 6.921 -7.557 -17.934 1.00 73.53 C ATOM 244 CE LYS A 13 6.677 -6.131 -18.402 1.00 53.02 C ATOM 245 NZ LYS A 13 5.252 -5.905 -18.773 1.00 43.11 N ATOM 0 H LYS A 13 8.124 -10.505 -15.103 1.00 60.33 H new ATOM 0 HA LYS A 13 7.126 -10.165 -17.676 1.00 1.33 H new ATOM 0 HB2 LYS A 13 8.426 -8.607 -15.938 1.00 23.11 H new ATOM 0 HB3 LYS A 13 9.822 -9.086 -16.883 1.00 23.11 H new ATOM 0 HG2 LYS A 13 8.990 -7.008 -17.772 1.00 75.00 H new ATOM 0 HG3 LYS A 13 8.673 -8.268 -18.949 1.00 75.00 H new ATOM 0 HD2 LYS A 13 6.372 -8.249 -18.572 1.00 73.53 H new ATOM 0 HD3 LYS A 13 6.533 -7.680 -16.923 1.00 73.53 H new ATOM 0 HE2 LYS A 13 6.961 -5.436 -17.612 1.00 53.02 H new ATOM 0 HE3 LYS A 13 7.314 -5.916 -19.260 1.00 53.02 H new ATOM 0 HZ1 LYS A 13 5.127 -4.921 -19.087 1.00 43.11 H new ATOM 0 HZ2 LYS A 13 4.987 -6.551 -19.544 1.00 43.11 H new ATOM 0 HZ3 LYS A 13 4.646 -6.085 -17.947 1.00 43.11 H new ATOM 259 N HIS A 14 10.041 -11.711 -17.570 1.00 74.45 N ATOM 260 CA HIS A 14 10.965 -12.525 -18.353 1.00 54.30 C ATOM 261 C HIS A 14 10.543 -13.991 -18.340 1.00 1.14 C ATOM 262 O HIS A 14 10.187 -14.554 -19.375 1.00 52.54 O ATOM 263 CB HIS A 14 12.386 -12.386 -17.808 1.00 45.33 C ATOM 264 CG HIS A 14 13.026 -11.071 -18.133 1.00 4.01 C ATOM 265 ND1 HIS A 14 14.034 -10.934 -19.064 1.00 53.14 N ATOM 266 CD2 HIS A 14 12.796 -9.830 -17.645 1.00 13.30 C ATOM 267 CE1 HIS A 14 14.396 -9.665 -19.134 1.00 62.52 C ATOM 268 NE2 HIS A 14 13.660 -8.974 -18.283 1.00 72.21 N ATOM 0 H HIS A 14 10.287 -11.624 -16.584 1.00 74.45 H new ATOM 0 HA HIS A 14 10.942 -12.168 -19.383 1.00 54.30 H new ATOM 0 HB2 HIS A 14 12.365 -12.513 -16.726 1.00 45.33 H new ATOM 0 HB3 HIS A 14 13.001 -13.190 -18.212 1.00 45.33 H new ATOM 0 HD2 HIS A 14 12.068 -9.562 -16.893 1.00 13.30 H new ATOM 0 HE1 HIS A 14 15.163 -9.262 -19.778 1.00 62.52 H new ATOM 0 HE2 HIS A 14 13.723 -7.968 -18.125 1.00 72.21 H new ATOM 276 N ILE A 15 10.587 -14.603 -17.161 1.00 61.43 N ATOM 277 CA ILE A 15 10.210 -16.004 -17.014 1.00 55.52 C ATOM 278 C ILE A 15 8.811 -16.257 -17.567 1.00 11.35 C ATOM 279 O ILE A 15 8.647 -16.900 -18.604 1.00 3.20 O ATOM 280 CB ILE A 15 10.255 -16.447 -15.540 1.00 1.10 C ATOM 281 CG1 ILE A 15 11.657 -16.236 -14.964 1.00 70.14 C ATOM 282 CG2 ILE A 15 9.838 -17.904 -15.412 1.00 72.41 C ATOM 283 CD1 ILE A 15 11.697 -16.245 -13.452 1.00 60.13 C ATOM 0 H ILE A 15 10.880 -14.151 -16.295 1.00 61.43 H new ATOM 0 HA ILE A 15 10.934 -16.588 -17.582 1.00 55.52 H new ATOM 0 HB ILE A 15 9.553 -15.837 -14.971 1.00 1.10 H new ATOM 0 HG12 ILE A 15 12.317 -17.017 -15.341 1.00 70.14 H new ATOM 0 HG13 ILE A 15 12.050 -15.285 -15.324 1.00 70.14 H new ATOM 0 HG21 ILE A 15 9.875 -18.202 -14.364 1.00 72.41 H new ATOM 0 HG22 ILE A 15 8.822 -18.026 -15.789 1.00 72.41 H new ATOM 0 HG23 ILE A 15 10.517 -18.529 -15.991 1.00 72.41 H new ATOM 0 HD11 ILE A 15 12.722 -16.090 -13.114 1.00 60.13 H new ATOM 0 HD12 ILE A 15 11.063 -15.446 -13.066 1.00 60.13 H new ATOM 0 HD13 ILE A 15 11.335 -17.205 -13.084 1.00 60.13 H new ATOM 295 N THR A 16 7.803 -15.745 -16.867 1.00 54.11 N ATOM 296 CA THR A 16 6.417 -15.914 -17.287 1.00 64.41 C ATOM 297 C THR A 16 6.127 -15.122 -18.556 1.00 53.33 C ATOM 298 O THR A 16 7.021 -14.500 -19.131 1.00 0.03 O ATOM 299 CB THR A 16 5.438 -15.472 -16.184 1.00 33.43 C ATOM 300 OG1 THR A 16 5.657 -16.242 -14.996 1.00 63.34 O ATOM 301 CG2 THR A 16 3.997 -15.637 -16.642 1.00 35.32 C ATOM 0 H THR A 16 7.921 -15.210 -16.007 1.00 54.11 H new ATOM 0 HA THR A 16 6.274 -16.976 -17.485 1.00 64.41 H new ATOM 0 HB THR A 16 5.617 -14.418 -15.971 1.00 33.43 H new ATOM 0 HG1 THR A 16 4.802 -16.598 -14.675 1.00 63.34 H new ATOM 0 HG21 THR A 16 3.324 -15.318 -15.846 1.00 35.32 H new ATOM 0 HG22 THR A 16 3.825 -15.027 -17.529 1.00 35.32 H new ATOM 0 HG23 THR A 16 3.808 -16.684 -16.880 1.00 35.32 H new TER 309 THR A 16