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+ -173:sc= 0 (180deg=-0.114) 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 69:sc= 0.0406 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) USER MOD Single : A 16 THR OG1 : rot -120:sc= -1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.565 0.275 -1.946 1.00 44.14 N ATOM 2 CA GLU A 1 3.193 -0.602 -0.843 1.00 32.30 C ATOM 3 C GLU A 1 3.483 -2.061 -1.186 1.00 1.33 C ATOM 4 O GLU A 1 4.009 -2.811 -0.363 1.00 63.05 O ATOM 5 CB GLU A 1 1.710 -0.432 -0.505 1.00 3.23 C ATOM 6 CG GLU A 1 1.346 0.974 -0.059 1.00 14.22 C ATOM 7 CD GLU A 1 2.245 1.486 1.050 1.00 55.32 C ATOM 8 OE1 GLU A 1 2.221 0.900 2.152 1.00 61.01 O ATOM 9 OE2 GLU A 1 2.972 2.474 0.814 1.00 31.13 O ATOM 0 H1 GLU A 1 3.471 1.267 -1.648 1.00 44.14 H new ATOM 0 H2 GLU A 1 4.550 0.088 -2.221 1.00 44.14 H new ATOM 0 H3 GLU A 1 2.939 0.097 -2.757 1.00 44.14 H new ATOM 0 HA GLU A 1 3.791 -0.325 0.025 1.00 32.30 H new ATOM 0 HB2 GLU A 1 1.114 -0.693 -1.380 1.00 3.23 H new ATOM 0 HB3 GLU A 1 1.443 -1.135 0.284 1.00 3.23 H new ATOM 0 HG2 GLU A 1 1.408 1.649 -0.912 1.00 14.22 H new ATOM 0 HG3 GLU A 1 0.311 0.986 0.283 1.00 14.22 H new ATOM 16 N LYS A 2 3.136 -2.456 -2.406 1.00 13.03 N ATOM 17 CA LYS A 2 3.359 -3.824 -2.860 1.00 15.51 C ATOM 18 C LYS A 2 4.755 -3.979 -3.454 1.00 12.10 C ATOM 19 O LYS A 2 4.906 -4.273 -4.640 1.00 5.11 O ATOM 20 CB LYS A 2 2.305 -4.216 -3.898 1.00 35.23 C ATOM 21 CG LYS A 2 1.002 -4.704 -3.287 1.00 61.12 C ATOM 22 CD LYS A 2 -0.177 -4.449 -4.211 1.00 41.32 C ATOM 23 CE LYS A 2 -1.348 -5.363 -3.886 1.00 61.32 C ATOM 24 NZ LYS A 2 -2.570 -4.994 -4.653 1.00 42.40 N ATOM 0 H LYS A 2 2.699 -1.848 -3.099 1.00 13.03 H new ATOM 0 HA LYS A 2 3.275 -4.485 -1.998 1.00 15.51 H new ATOM 0 HB2 LYS A 2 2.098 -3.357 -4.536 1.00 35.23 H new ATOM 0 HB3 LYS A 2 2.712 -4.998 -4.539 1.00 35.23 H new ATOM 0 HG2 LYS A 2 1.075 -5.771 -3.075 1.00 61.12 H new ATOM 0 HG3 LYS A 2 0.835 -4.201 -2.335 1.00 61.12 H new ATOM 0 HD2 LYS A 2 -0.491 -3.409 -4.123 1.00 41.32 H new ATOM 0 HD3 LYS A 2 0.130 -4.603 -5.245 1.00 41.32 H new ATOM 0 HE2 LYS A 2 -1.076 -6.395 -4.110 1.00 61.32 H new ATOM 0 HE3 LYS A 2 -1.561 -5.314 -2.818 1.00 61.32 H new ATOM 0 HZ1 LYS A 2 -3.345 -5.641 -4.403 1.00 42.40 H new ATOM 0 HZ2 LYS A 2 -2.844 -4.018 -4.420 1.00 42.40 H new ATOM 0 HZ3 LYS A 2 -2.375 -5.065 -5.672 1.00 42.40 H new ATOM 38 N PHE A 3 5.772 -3.781 -2.622 1.00 41.12 N ATOM 39 CA PHE A 3 7.156 -3.900 -3.066 1.00 3.34 C ATOM 40 C PHE A 3 7.453 -5.316 -3.550 1.00 33.02 C ATOM 41 O PHE A 3 7.976 -5.512 -4.647 1.00 12.40 O ATOM 42 CB PHE A 3 8.112 -3.526 -1.930 1.00 74.41 C ATOM 43 CG PHE A 3 9.456 -3.058 -2.408 1.00 24.03 C ATOM 44 CD1 PHE A 3 9.559 -2.036 -3.338 1.00 75.41 C ATOM 45 CD2 PHE A 3 10.618 -3.639 -1.926 1.00 3.11 C ATOM 46 CE1 PHE A 3 10.795 -1.604 -3.780 1.00 33.22 C ATOM 47 CE2 PHE A 3 11.857 -3.211 -2.364 1.00 5.55 C ATOM 48 CZ PHE A 3 11.946 -2.191 -3.291 1.00 34.00 C ATOM 0 H PHE A 3 5.664 -3.538 -1.637 1.00 41.12 H new ATOM 0 HA PHE A 3 7.304 -3.212 -3.899 1.00 3.34 H new ATOM 0 HB2 PHE A 3 7.657 -2.741 -1.326 1.00 74.41 H new ATOM 0 HB3 PHE A 3 8.247 -4.391 -1.280 1.00 74.41 H new ATOM 0 HD1 PHE A 3 8.663 -1.572 -3.722 1.00 75.41 H new ATOM 0 HD2 PHE A 3 10.555 -4.436 -1.200 1.00 3.11 H new ATOM 0 HE1 PHE A 3 10.861 -0.808 -4.507 1.00 33.22 H new ATOM 0 HE2 PHE A 3 12.755 -3.674 -1.982 1.00 5.55 H new ATOM 0 HZ PHE A 3 12.913 -1.853 -3.633 1.00 34.00 H new ATOM 58 N ARG A 4 7.115 -6.300 -2.723 1.00 70.32 N ATOM 59 CA ARG A 4 7.346 -7.699 -3.065 1.00 41.53 C ATOM 60 C ARG A 4 6.760 -8.027 -4.435 1.00 61.04 C ATOM 61 O ARG A 4 7.315 -8.834 -5.181 1.00 74.33 O ATOM 62 CB ARG A 4 6.733 -8.614 -2.004 1.00 10.42 C ATOM 63 CG ARG A 4 7.733 -9.567 -1.370 1.00 50.03 C ATOM 64 CD ARG A 4 8.805 -8.816 -0.595 1.00 74.24 C ATOM 65 NE ARG A 4 8.231 -7.839 0.325 1.00 14.35 N ATOM 66 CZ ARG A 4 8.930 -6.859 0.887 1.00 21.11 C ATOM 67 NH1 ARG A 4 10.223 -6.727 0.623 1.00 54.03 N ATOM 68 NH2 ARG A 4 8.337 -6.009 1.715 1.00 54.41 N ATOM 0 H ARG A 4 6.680 -6.155 -1.812 1.00 70.32 H new ATOM 0 HA ARG A 4 8.423 -7.865 -3.100 1.00 41.53 H new ATOM 0 HB2 ARG A 4 6.283 -8.001 -1.223 1.00 10.42 H new ATOM 0 HB3 ARG A 4 5.929 -9.193 -2.457 1.00 10.42 H new ATOM 0 HG2 ARG A 4 7.211 -10.251 -0.701 1.00 50.03 H new ATOM 0 HG3 ARG A 4 8.201 -10.174 -2.145 1.00 50.03 H new ATOM 0 HD2 ARG A 4 9.413 -9.527 -0.036 1.00 74.24 H new ATOM 0 HD3 ARG A 4 9.470 -8.309 -1.294 1.00 74.24 H new ATOM 0 HE ARG A 4 7.239 -7.913 0.549 1.00 14.35 H new ATOM 0 HH11 ARG A 4 10.683 -7.379 -0.013 1.00 54.03 H new ATOM 0 HH12 ARG A 4 10.758 -5.974 1.056 1.00 54.03 H new ATOM 0 HH21 ARG A 4 7.343 -6.107 1.921 1.00 54.41 H new ATOM 0 HH22 ARG A 4 8.875 -5.257 2.146 1.00 54.41 H new ATOM 82 N ARG A 5 5.636 -7.396 -4.759 1.00 71.30 N ATOM 83 CA ARG A 5 4.974 -7.623 -6.038 1.00 52.10 C ATOM 84 C ARG A 5 5.894 -7.256 -7.199 1.00 14.31 C ATOM 85 O ARG A 5 6.088 -8.045 -8.124 1.00 54.30 O ATOM 86 CB ARG A 5 3.682 -6.807 -6.119 1.00 61.43 C ATOM 87 CG ARG A 5 2.780 -7.210 -7.274 1.00 54.53 C ATOM 88 CD ARG A 5 2.116 -8.554 -7.021 1.00 22.31 C ATOM 89 NE ARG A 5 1.152 -8.491 -5.926 1.00 73.11 N ATOM 90 CZ ARG A 5 0.723 -9.559 -5.262 1.00 1.43 C ATOM 91 NH1 ARG A 5 1.172 -10.765 -5.579 1.00 72.20 N ATOM 92 NH2 ARG A 5 -0.156 -9.420 -4.277 1.00 63.23 N ATOM 0 H ARG A 5 5.165 -6.724 -4.154 1.00 71.30 H new ATOM 0 HA ARG A 5 4.731 -8.683 -6.111 1.00 52.10 H new ATOM 0 HB2 ARG A 5 3.133 -6.918 -5.184 1.00 61.43 H new ATOM 0 HB3 ARG A 5 3.934 -5.751 -6.217 1.00 61.43 H new ATOM 0 HG2 ARG A 5 2.015 -6.448 -7.423 1.00 54.53 H new ATOM 0 HG3 ARG A 5 3.364 -7.259 -8.193 1.00 54.53 H new ATOM 0 HD2 ARG A 5 1.612 -8.886 -7.929 1.00 22.31 H new ATOM 0 HD3 ARG A 5 2.879 -9.297 -6.790 1.00 22.31 H new ATOM 0 HE ARG A 5 0.788 -7.577 -5.656 1.00 73.11 H new ATOM 0 HH11 ARG A 5 1.849 -10.875 -6.334 1.00 72.20 H new ATOM 0 HH12 ARG A 5 0.841 -11.583 -5.068 1.00 72.20 H new ATOM 0 HH21 ARG A 5 -0.502 -8.493 -4.030 1.00 63.23 H new ATOM 0 HH22 ARG A 5 -0.485 -10.240 -3.768 1.00 63.23 H new ATOM 106 N TYR A 6 6.457 -6.054 -7.143 1.00 54.13 N ATOM 107 CA TYR A 6 7.353 -5.581 -8.191 1.00 44.12 C ATOM 108 C TYR A 6 8.496 -6.567 -8.417 1.00 13.34 C ATOM 109 O TYR A 6 9.039 -6.665 -9.518 1.00 35.31 O ATOM 110 CB TYR A 6 7.916 -4.206 -7.828 1.00 11.34 C ATOM 111 CG TYR A 6 6.860 -3.129 -7.720 1.00 1.25 C ATOM 112 CD1 TYR A 6 5.846 -3.026 -8.664 1.00 12.03 C ATOM 113 CD2 TYR A 6 6.877 -2.214 -6.674 1.00 42.23 C ATOM 114 CE1 TYR A 6 4.879 -2.043 -8.570 1.00 23.35 C ATOM 115 CE2 TYR A 6 5.914 -1.229 -6.571 1.00 50.13 C ATOM 116 CZ TYR A 6 4.917 -1.148 -7.521 1.00 44.44 C ATOM 117 OH TYR A 6 3.957 -0.167 -7.423 1.00 71.12 O ATOM 0 H TYR A 6 6.309 -5.390 -6.383 1.00 54.13 H new ATOM 0 HA TYR A 6 6.779 -5.499 -9.114 1.00 44.12 H new ATOM 0 HB2 TYR A 6 8.447 -4.279 -6.879 1.00 11.34 H new ATOM 0 HB3 TYR A 6 8.647 -3.912 -8.581 1.00 11.34 H new ATOM 0 HD1 TYR A 6 5.813 -3.726 -9.486 1.00 12.03 H new ATOM 0 HD2 TYR A 6 7.657 -2.274 -5.929 1.00 42.23 H new ATOM 0 HE1 TYR A 6 4.098 -1.976 -9.313 1.00 23.35 H new ATOM 0 HE2 TYR A 6 5.941 -0.526 -5.751 1.00 50.13 H new ATOM 0 HH TYR A 6 4.127 0.379 -6.627 1.00 71.12 H new ATOM 127 N LEU A 7 8.855 -7.295 -7.366 1.00 24.33 N ATOM 128 CA LEU A 7 9.933 -8.275 -7.447 1.00 31.41 C ATOM 129 C LEU A 7 9.467 -9.539 -8.162 1.00 74.42 C ATOM 130 O LEU A 7 10.196 -10.111 -8.973 1.00 11.15 O ATOM 131 CB LEU A 7 10.437 -8.625 -6.046 1.00 24.22 C ATOM 132 CG LEU A 7 11.543 -7.728 -5.487 1.00 73.41 C ATOM 133 CD1 LEU A 7 12.782 -7.798 -6.366 1.00 20.33 C ATOM 134 CD2 LEU A 7 11.054 -6.293 -5.365 1.00 13.51 C ATOM 0 H LEU A 7 8.416 -7.226 -6.448 1.00 24.33 H new ATOM 0 HA LEU A 7 10.749 -7.835 -8.021 1.00 31.41 H new ATOM 0 HB2 LEU A 7 9.591 -8.595 -5.359 1.00 24.22 H new ATOM 0 HB3 LEU A 7 10.801 -9.652 -6.059 1.00 24.22 H new ATOM 0 HG LEU A 7 11.808 -8.087 -4.492 1.00 73.41 H new ATOM 0 HD11 LEU A 7 13.558 -7.154 -5.953 1.00 20.33 H new ATOM 0 HD12 LEU A 7 13.145 -8.825 -6.402 1.00 20.33 H new ATOM 0 HD13 LEU A 7 12.533 -7.465 -7.374 1.00 20.33 H new ATOM 0 HD21 LEU A 7 11.853 -5.669 -4.966 1.00 13.51 H new ATOM 0 HD22 LEU A 7 10.762 -5.923 -6.348 1.00 13.51 H new ATOM 0 HD23 LEU A 7 10.196 -6.257 -4.694 1.00 13.51 H new ATOM 146 N SER A 8 8.246 -9.969 -7.858 1.00 61.11 N ATOM 147 CA SER A 8 7.683 -11.166 -8.471 1.00 34.43 C ATOM 148 C SER A 8 7.374 -10.928 -9.946 1.00 25.31 C ATOM 149 O SER A 8 7.687 -11.759 -10.799 1.00 42.43 O ATOM 150 CB SER A 8 6.411 -11.591 -7.734 1.00 74.35 C ATOM 151 OG SER A 8 6.668 -11.813 -6.359 1.00 33.13 O ATOM 0 H SER A 8 7.628 -9.506 -7.191 1.00 61.11 H new ATOM 0 HA SER A 8 8.422 -11.964 -8.397 1.00 34.43 H new ATOM 0 HB2 SER A 8 5.648 -10.820 -7.845 1.00 74.35 H new ATOM 0 HB3 SER A 8 6.013 -12.500 -8.184 1.00 74.35 H new ATOM 0 HG SER A 8 6.860 -10.958 -5.920 1.00 33.13 H new ATOM 157 N VAL A 9 6.758 -9.787 -10.239 1.00 25.24 N ATOM 158 CA VAL A 9 6.408 -9.437 -11.610 1.00 21.51 C ATOM 159 C VAL A 9 7.653 -9.314 -12.481 1.00 4.32 C ATOM 160 O VAL A 9 7.610 -9.567 -13.685 1.00 13.41 O ATOM 161 CB VAL A 9 5.621 -8.115 -11.668 1.00 52.02 C ATOM 162 CG1 VAL A 9 4.380 -8.193 -10.792 1.00 74.35 C ATOM 163 CG2 VAL A 9 6.505 -6.950 -11.251 1.00 4.03 C ATOM 0 H VAL A 9 6.491 -9.089 -9.545 1.00 25.24 H new ATOM 0 HA VAL A 9 5.780 -10.242 -11.992 1.00 21.51 H new ATOM 0 HB VAL A 9 5.301 -7.948 -12.696 1.00 52.02 H new ATOM 0 HG11 VAL A 9 3.837 -7.250 -10.846 1.00 74.35 H new ATOM 0 HG12 VAL A 9 3.738 -9.002 -11.141 1.00 74.35 H new ATOM 0 HG13 VAL A 9 4.675 -8.384 -9.760 1.00 74.35 H new ATOM 0 HG21 VAL A 9 5.932 -6.024 -11.298 1.00 4.03 H new ATOM 0 HG22 VAL A 9 6.858 -7.107 -10.232 1.00 4.03 H new ATOM 0 HG23 VAL A 9 7.360 -6.883 -11.924 1.00 4.03 H new ATOM 173 N PHE A 10 8.764 -8.923 -11.864 1.00 33.33 N ATOM 174 CA PHE A 10 10.023 -8.765 -12.583 1.00 34.34 C ATOM 175 C PHE A 10 10.445 -10.078 -13.236 1.00 34.35 C ATOM 176 O PHE A 10 11.122 -10.084 -14.264 1.00 1.25 O ATOM 177 CB PHE A 10 11.119 -8.279 -11.633 1.00 23.43 C ATOM 178 CG PHE A 10 12.217 -7.521 -12.322 1.00 51.24 C ATOM 179 CD1 PHE A 10 13.142 -8.181 -13.114 1.00 70.44 C ATOM 180 CD2 PHE A 10 12.324 -6.147 -12.178 1.00 52.21 C ATOM 181 CE1 PHE A 10 14.153 -7.486 -13.751 1.00 21.32 C ATOM 182 CE2 PHE A 10 13.332 -5.446 -12.812 1.00 64.43 C ATOM 183 CZ PHE A 10 14.249 -6.117 -13.599 1.00 11.04 C ATOM 0 H PHE A 10 8.818 -8.710 -10.868 1.00 33.33 H new ATOM 0 HA PHE A 10 9.875 -8.022 -13.366 1.00 34.34 H new ATOM 0 HB2 PHE A 10 10.671 -7.641 -10.871 1.00 23.43 H new ATOM 0 HB3 PHE A 10 11.549 -9.138 -11.118 1.00 23.43 H new ATOM 0 HD1 PHE A 10 13.073 -9.252 -13.235 1.00 70.44 H new ATOM 0 HD2 PHE A 10 11.611 -5.618 -11.563 1.00 52.21 H new ATOM 0 HE1 PHE A 10 14.867 -8.013 -14.367 1.00 21.32 H new ATOM 0 HE2 PHE A 10 13.403 -4.375 -12.693 1.00 64.43 H new ATOM 0 HZ PHE A 10 15.039 -5.572 -14.094 1.00 11.04 H new ATOM 193 N PHE A 11 10.039 -11.190 -12.631 1.00 5.04 N ATOM 194 CA PHE A 11 10.376 -12.510 -13.151 1.00 43.11 C ATOM 195 C PHE A 11 9.338 -12.974 -14.169 1.00 25.11 C ATOM 196 O PHE A 11 9.679 -13.575 -15.188 1.00 34.30 O ATOM 197 CB PHE A 11 10.475 -13.522 -12.008 1.00 73.32 C ATOM 198 CG PHE A 11 11.799 -13.500 -11.300 1.00 0.01 C ATOM 199 CD1 PHE A 11 12.256 -12.341 -10.694 1.00 41.53 C ATOM 200 CD2 PHE A 11 12.587 -14.638 -11.239 1.00 75.32 C ATOM 201 CE1 PHE A 11 13.475 -12.317 -10.043 1.00 33.23 C ATOM 202 CE2 PHE A 11 13.806 -14.621 -10.589 1.00 31.04 C ATOM 203 CZ PHE A 11 14.250 -13.459 -9.989 1.00 20.03 C ATOM 0 H PHE A 11 9.476 -11.203 -11.780 1.00 5.04 H new ATOM 0 HA PHE A 11 11.343 -12.441 -13.650 1.00 43.11 H new ATOM 0 HB2 PHE A 11 9.683 -13.321 -11.286 1.00 73.32 H new ATOM 0 HB3 PHE A 11 10.300 -14.523 -12.403 1.00 73.32 H new ATOM 0 HD1 PHE A 11 11.653 -11.446 -10.731 1.00 41.53 H new ATOM 0 HD2 PHE A 11 12.244 -15.550 -11.705 1.00 75.32 H new ATOM 0 HE1 PHE A 11 13.821 -11.406 -9.577 1.00 33.23 H new ATOM 0 HE2 PHE A 11 14.411 -15.515 -10.550 1.00 31.04 H new ATOM 0 HZ PHE A 11 15.202 -13.443 -9.478 1.00 20.03 H new ATOM 213 N ARG A 12 8.072 -12.691 -13.884 1.00 75.22 N ATOM 214 CA ARG A 12 6.983 -13.081 -14.773 1.00 4.21 C ATOM 215 C ARG A 12 7.029 -12.281 -16.071 1.00 50.34 C ATOM 216 O ARG A 12 6.583 -12.750 -17.119 1.00 1.13 O ATOM 217 CB ARG A 12 5.634 -12.876 -14.082 1.00 40.30 C ATOM 218 CG ARG A 12 5.499 -13.633 -12.771 1.00 65.32 C ATOM 219 CD ARG A 12 4.915 -15.020 -12.987 1.00 34.30 C ATOM 220 NE ARG A 12 4.086 -15.446 -11.862 1.00 61.02 N ATOM 221 CZ ARG A 12 3.263 -16.488 -11.909 1.00 10.45 C ATOM 222 NH1 ARG A 12 3.159 -17.206 -13.018 1.00 25.10 N ATOM 223 NH2 ARG A 12 2.542 -16.813 -10.843 1.00 54.43 N ATOM 0 H ARG A 12 7.774 -12.193 -13.045 1.00 75.22 H new ATOM 0 HA ARG A 12 7.103 -14.137 -15.013 1.00 4.21 H new ATOM 0 HB2 ARG A 12 5.490 -11.812 -13.894 1.00 40.30 H new ATOM 0 HB3 ARG A 12 4.838 -13.191 -14.757 1.00 40.30 H new ATOM 0 HG2 ARG A 12 6.477 -13.718 -12.296 1.00 65.32 H new ATOM 0 HG3 ARG A 12 4.861 -13.071 -12.089 1.00 65.32 H new ATOM 0 HD2 ARG A 12 4.318 -15.024 -13.899 1.00 34.30 H new ATOM 0 HD3 ARG A 12 5.724 -15.736 -13.132 1.00 34.30 H new ATOM 0 HE ARG A 12 4.142 -14.915 -10.993 1.00 61.02 H new ATOM 0 HH11 ARG A 12 3.712 -16.959 -13.839 1.00 25.10 H new ATOM 0 HH12 ARG A 12 2.526 -18.005 -13.051 1.00 25.10 H new ATOM 0 HH21 ARG A 12 2.620 -16.263 -9.988 1.00 54.43 H new ATOM 0 HH22 ARG A 12 1.910 -17.613 -10.879 1.00 54.43 H new ATOM 237 N LYS A 13 7.570 -11.070 -15.995 1.00 44.33 N ATOM 238 CA LYS A 13 7.676 -10.203 -17.163 1.00 74.44 C ATOM 239 C LYS A 13 8.583 -10.824 -18.221 1.00 1.31 C ATOM 240 O LYS A 13 8.298 -10.753 -19.417 1.00 20.01 O ATOM 241 CB LYS A 13 8.213 -8.829 -16.758 1.00 13.11 C ATOM 242 CG LYS A 13 8.204 -7.815 -17.889 1.00 2.24 C ATOM 243 CD LYS A 13 6.835 -7.177 -18.056 1.00 20.43 C ATOM 244 CE LYS A 13 6.652 -5.995 -17.116 1.00 62.23 C ATOM 245 NZ LYS A 13 5.702 -4.990 -17.668 1.00 33.31 N ATOM 0 H LYS A 13 7.942 -10.666 -15.136 1.00 44.33 H new ATOM 0 HA LYS A 13 6.679 -10.085 -17.588 1.00 74.44 H new ATOM 0 HB2 LYS A 13 7.616 -8.444 -15.931 1.00 13.11 H new ATOM 0 HB3 LYS A 13 9.233 -8.941 -16.390 1.00 13.11 H new ATOM 0 HG2 LYS A 13 8.945 -7.041 -17.691 1.00 2.24 H new ATOM 0 HG3 LYS A 13 8.494 -8.304 -18.819 1.00 2.24 H new ATOM 0 HD2 LYS A 13 6.710 -6.846 -19.087 1.00 20.43 H new ATOM 0 HD3 LYS A 13 6.061 -7.919 -17.864 1.00 20.43 H new ATOM 0 HE2 LYS A 13 6.286 -6.350 -16.153 1.00 62.23 H new ATOM 0 HE3 LYS A 13 7.617 -5.522 -16.935 1.00 62.23 H new ATOM 0 HZ1 LYS A 13 5.604 -4.200 -16.998 1.00 33.31 H new ATOM 0 HZ2 LYS A 13 6.064 -4.632 -18.575 1.00 33.31 H new ATOM 0 HZ3 LYS A 13 4.774 -5.435 -17.817 1.00 33.31 H new ATOM 259 N HIS A 14 9.676 -11.433 -17.773 1.00 3.33 N ATOM 260 CA HIS A 14 10.625 -12.068 -18.681 1.00 54.31 C ATOM 261 C HIS A 14 10.333 -13.559 -18.816 1.00 33.25 C ATOM 262 O HIS A 14 9.954 -14.033 -19.887 1.00 53.11 O ATOM 263 CB HIS A 14 12.056 -11.859 -18.186 1.00 11.14 C ATOM 264 CG HIS A 14 12.579 -10.477 -18.430 1.00 13.20 C ATOM 265 ND1 HIS A 14 12.981 -10.033 -19.672 1.00 55.11 N ATOM 266 CD2 HIS A 14 12.763 -9.437 -17.583 1.00 32.31 C ATOM 267 CE1 HIS A 14 13.391 -8.781 -19.578 1.00 52.31 C ATOM 268 NE2 HIS A 14 13.268 -8.395 -18.321 1.00 25.33 N ATOM 0 H HIS A 14 9.927 -11.500 -16.787 1.00 3.33 H new ATOM 0 HA HIS A 14 10.517 -11.604 -19.662 1.00 54.31 H new ATOM 0 HB2 HIS A 14 12.096 -12.070 -17.117 1.00 11.14 H new ATOM 0 HB3 HIS A 14 12.711 -12.578 -18.678 1.00 11.14 H new ATOM 0 HD2 HIS A 14 12.552 -9.429 -16.524 1.00 32.31 H new ATOM 0 HE1 HIS A 14 13.764 -8.176 -20.391 1.00 52.31 H new ATOM 0 HE2 HIS A 14 13.509 -7.473 -17.958 1.00 25.33 H new ATOM 276 N ILE A 15 10.513 -14.293 -17.723 1.00 34.23 N ATOM 277 CA ILE A 15 10.268 -15.730 -17.719 1.00 61.14 C ATOM 278 C ILE A 15 8.850 -16.048 -18.182 1.00 1.42 C ATOM 279 O ILE A 15 8.646 -16.589 -19.269 1.00 14.10 O ATOM 280 CB ILE A 15 10.487 -16.335 -16.320 1.00 64.32 C ATOM 281 CG1 ILE A 15 11.915 -16.065 -15.842 1.00 2.55 C ATOM 282 CG2 ILE A 15 10.204 -17.830 -16.339 1.00 53.12 C ATOM 283 CD1 ILE A 15 11.990 -15.569 -14.414 1.00 63.42 C ATOM 0 H ILE A 15 10.828 -13.916 -16.829 1.00 34.23 H new ATOM 0 HA ILE A 15 10.982 -16.173 -18.413 1.00 61.14 H new ATOM 0 HB ILE A 15 9.794 -15.862 -15.624 1.00 64.32 H new ATOM 0 HG12 ILE A 15 12.499 -16.981 -15.931 1.00 2.55 H new ATOM 0 HG13 ILE A 15 12.376 -15.328 -16.499 1.00 2.55 H new ATOM 0 HG21 ILE A 15 10.363 -18.243 -15.343 1.00 53.12 H new ATOM 0 HG22 ILE A 15 9.171 -18.001 -16.642 1.00 53.12 H new ATOM 0 HG23 ILE A 15 10.875 -18.318 -17.046 1.00 53.12 H new ATOM 0 HD11 ILE A 15 13.032 -15.399 -14.142 1.00 63.42 H new ATOM 0 HD12 ILE A 15 11.434 -14.636 -14.323 1.00 63.42 H new ATOM 0 HD13 ILE A 15 11.558 -16.315 -13.747 1.00 63.42 H new ATOM 295 N THR A 16 7.871 -15.706 -17.349 1.00 45.45 N ATOM 296 CA THR A 16 6.472 -15.953 -17.672 1.00 60.14 C ATOM 297 C THR A 16 6.011 -15.075 -18.830 1.00 64.35 C ATOM 298 O THR A 16 6.767 -14.240 -19.328 1.00 53.13 O ATOM 299 CB THR A 16 5.561 -15.699 -16.456 1.00 44.45 C ATOM 300 OG1 THR A 16 6.093 -16.356 -15.300 1.00 54.24 O ATOM 301 CG2 THR A 16 4.149 -16.196 -16.725 1.00 30.04 C ATOM 0 H THR A 16 8.022 -15.257 -16.446 1.00 45.45 H new ATOM 0 HA THR A 16 6.395 -17.001 -17.962 1.00 60.14 H new ATOM 0 HB THR A 16 5.522 -14.625 -16.276 1.00 44.45 H new ATOM 0 HG1 THR A 16 5.439 -17.003 -14.961 1.00 54.24 H new ATOM 0 HG21 THR A 16 3.524 -16.006 -15.852 1.00 30.04 H new ATOM 0 HG22 THR A 16 3.737 -15.672 -17.588 1.00 30.04 H new ATOM 0 HG23 THR A 16 4.173 -17.267 -16.928 1.00 30.04 H new TER 309 THR A 16