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+ 180:sc= 0 (180deg=0) 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+ 173:sc= 0 (180deg=-0.0137) USER MOD Single : A 14 HIS : no HD1:sc= -0.027 X(o=-0.027,f=0) USER MOD Single : A 16 THR OG1 : rot -110:sc= -0.71 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.290 0.310 -1.437 1.00 21.51 N ATOM 2 CA GLU A 1 2.674 -0.006 -1.102 1.00 73.42 C ATOM 3 C GLU A 1 2.950 -1.497 -1.281 1.00 10.45 C ATOM 4 O GLU A 1 3.070 -2.239 -0.306 1.00 4.34 O ATOM 5 CB GLU A 1 2.982 0.412 0.337 1.00 30.10 C ATOM 6 CG GLU A 1 3.165 1.910 0.509 1.00 11.44 C ATOM 7 CD GLU A 1 3.737 2.276 1.865 1.00 5.10 C ATOM 8 OE1 GLU A 1 3.002 2.166 2.868 1.00 32.33 O ATOM 9 OE2 GLU A 1 4.920 2.673 1.923 1.00 60.31 O ATOM 0 H1 GLU A 1 1.125 1.329 -1.308 1.00 21.51 H new ATOM 0 H2 GLU A 1 1.105 0.052 -2.427 1.00 21.51 H new ATOM 0 H3 GLU A 1 0.651 -0.225 -0.815 1.00 21.51 H new ATOM 0 HA GLU A 1 3.321 0.550 -1.780 1.00 73.42 H new ATOM 0 HB2 GLU A 1 2.172 0.077 0.985 1.00 30.10 H new ATOM 0 HB3 GLU A 1 3.887 -0.097 0.668 1.00 30.10 H new ATOM 0 HG2 GLU A 1 3.826 2.284 -0.273 1.00 11.44 H new ATOM 0 HG3 GLU A 1 2.204 2.407 0.378 1.00 11.44 H new ATOM 16 N LYS A 2 3.049 -1.928 -2.533 1.00 74.13 N ATOM 17 CA LYS A 2 3.311 -3.329 -2.842 1.00 42.32 C ATOM 18 C LYS A 2 4.601 -3.477 -3.643 1.00 53.34 C ATOM 19 O LYS A 2 4.570 -3.751 -4.843 1.00 53.13 O ATOM 20 CB LYS A 2 2.140 -3.928 -3.625 1.00 4.13 C ATOM 21 CG LYS A 2 1.068 -4.540 -2.741 1.00 14.24 C ATOM 22 CD LYS A 2 0.033 -3.508 -2.323 1.00 43.24 C ATOM 23 CE LYS A 2 -0.968 -4.089 -1.337 1.00 71.43 C ATOM 24 NZ LYS A 2 -2.047 -4.850 -2.026 1.00 52.02 N ATOM 0 H LYS A 2 2.952 -1.327 -3.351 1.00 74.13 H new ATOM 0 HA LYS A 2 3.424 -3.868 -1.901 1.00 42.32 H new ATOM 0 HB2 LYS A 2 1.690 -3.150 -4.242 1.00 4.13 H new ATOM 0 HB3 LYS A 2 2.520 -4.692 -4.303 1.00 4.13 H new ATOM 0 HG2 LYS A 2 0.577 -5.354 -3.274 1.00 14.24 H new ATOM 0 HG3 LYS A 2 1.530 -4.973 -1.854 1.00 14.24 H new ATOM 0 HD2 LYS A 2 0.534 -2.651 -1.872 1.00 43.24 H new ATOM 0 HD3 LYS A 2 -0.494 -3.142 -3.204 1.00 43.24 H new ATOM 0 HE2 LYS A 2 -0.450 -4.746 -0.638 1.00 71.43 H new ATOM 0 HE3 LYS A 2 -1.409 -3.283 -0.750 1.00 71.43 H new ATOM 0 HZ1 LYS A 2 -2.709 -5.230 -1.320 1.00 52.02 H new ATOM 0 HZ2 LYS A 2 -2.558 -4.218 -2.675 1.00 52.02 H new ATOM 0 HZ3 LYS A 2 -1.628 -5.634 -2.566 1.00 52.02 H new ATOM 38 N PHE A 3 5.733 -3.295 -2.972 1.00 41.02 N ATOM 39 CA PHE A 3 7.034 -3.409 -3.622 1.00 54.10 C ATOM 40 C PHE A 3 7.398 -4.872 -3.858 1.00 14.14 C ATOM 41 O PHE A 3 8.140 -5.196 -4.784 1.00 60.45 O ATOM 42 CB PHE A 3 8.113 -2.734 -2.773 1.00 14.41 C ATOM 43 CG PHE A 3 8.473 -3.506 -1.536 1.00 63.25 C ATOM 44 CD1 PHE A 3 7.744 -3.351 -0.369 1.00 15.00 C ATOM 45 CD2 PHE A 3 9.542 -4.388 -1.542 1.00 5.55 C ATOM 46 CE1 PHE A 3 8.072 -4.061 0.771 1.00 45.34 C ATOM 47 CE2 PHE A 3 9.876 -5.100 -0.405 1.00 71.23 C ATOM 48 CZ PHE A 3 9.141 -4.936 0.752 1.00 12.25 C ATOM 0 H PHE A 3 5.776 -3.068 -1.979 1.00 41.02 H new ATOM 0 HA PHE A 3 6.975 -2.907 -4.588 1.00 54.10 H new ATOM 0 HB2 PHE A 3 9.008 -2.597 -3.379 1.00 14.41 H new ATOM 0 HB3 PHE A 3 7.769 -1.741 -2.484 1.00 14.41 H new ATOM 0 HD1 PHE A 3 6.909 -2.667 -0.349 1.00 15.00 H new ATOM 0 HD2 PHE A 3 10.120 -4.521 -2.444 1.00 5.55 H new ATOM 0 HE1 PHE A 3 7.494 -3.932 1.674 1.00 45.34 H new ATOM 0 HE2 PHE A 3 10.711 -5.784 -0.422 1.00 71.23 H new ATOM 0 HZ PHE A 3 9.401 -5.491 1.641 1.00 12.25 H new ATOM 58 N ARG A 4 6.870 -5.750 -3.011 1.00 73.45 N ATOM 59 CA ARG A 4 7.140 -7.178 -3.126 1.00 32.54 C ATOM 60 C ARG A 4 6.541 -7.744 -4.410 1.00 70.11 C ATOM 61 O ARG A 4 7.025 -8.741 -4.946 1.00 23.00 O ATOM 62 CB ARG A 4 6.575 -7.924 -1.915 1.00 70.43 C ATOM 63 CG ARG A 4 7.348 -7.675 -0.631 1.00 24.01 C ATOM 64 CD ARG A 4 8.693 -8.385 -0.644 1.00 2.24 C ATOM 65 NE ARG A 4 9.155 -8.707 0.704 1.00 74.51 N ATOM 66 CZ ARG A 4 10.381 -9.137 0.977 1.00 23.53 C ATOM 67 NH1 ARG A 4 11.265 -9.295 0.002 1.00 61.04 N ATOM 68 NH2 ARG A 4 10.726 -9.410 2.229 1.00 24.32 N ATOM 0 H ARG A 4 6.254 -5.498 -2.239 1.00 73.45 H new ATOM 0 HA ARG A 4 8.221 -7.316 -3.159 1.00 32.54 H new ATOM 0 HB2 ARG A 4 5.537 -7.626 -1.768 1.00 70.43 H new ATOM 0 HB3 ARG A 4 6.573 -8.993 -2.126 1.00 70.43 H new ATOM 0 HG2 ARG A 4 7.502 -6.604 -0.500 1.00 24.01 H new ATOM 0 HG3 ARG A 4 6.762 -8.020 0.221 1.00 24.01 H new ATOM 0 HD2 ARG A 4 8.613 -9.302 -1.229 1.00 2.24 H new ATOM 0 HD3 ARG A 4 9.431 -7.754 -1.139 1.00 2.24 H new ATOM 0 HE ARG A 4 8.500 -8.595 1.478 1.00 74.51 H new ATOM 0 HH11 ARG A 4 11.004 -9.086 -0.962 1.00 61.04 H new ATOM 0 HH12 ARG A 4 12.206 -9.626 0.215 1.00 61.04 H new ATOM 0 HH21 ARG A 4 10.049 -9.290 2.982 1.00 24.32 H new ATOM 0 HH22 ARG A 4 11.668 -9.740 2.438 1.00 24.32 H new ATOM 82 N ARG A 5 5.485 -7.101 -4.898 1.00 21.12 N ATOM 83 CA ARG A 5 4.819 -7.541 -6.118 1.00 2.11 C ATOM 84 C ARG A 5 5.631 -7.153 -7.350 1.00 71.04 C ATOM 85 O ARG A 5 5.808 -7.955 -8.268 1.00 35.24 O ATOM 86 CB ARG A 5 3.417 -6.935 -6.206 1.00 3.01 C ATOM 87 CG ARG A 5 2.657 -7.339 -7.459 1.00 12.45 C ATOM 88 CD ARG A 5 2.133 -8.763 -7.357 1.00 51.45 C ATOM 89 NE ARG A 5 1.081 -8.889 -6.352 1.00 3.11 N ATOM 90 CZ ARG A 5 0.431 -10.021 -6.107 1.00 23.15 C ATOM 91 NH1 ARG A 5 0.724 -11.119 -6.790 1.00 11.10 N ATOM 92 NH2 ARG A 5 -0.513 -10.057 -5.175 1.00 53.34 N ATOM 0 H ARG A 5 5.072 -6.274 -4.467 1.00 21.12 H new ATOM 0 HA ARG A 5 4.736 -8.627 -6.086 1.00 2.11 H new ATOM 0 HB2 ARG A 5 2.844 -7.238 -5.330 1.00 3.01 H new ATOM 0 HB3 ARG A 5 3.497 -5.848 -6.174 1.00 3.01 H new ATOM 0 HG2 ARG A 5 1.824 -6.654 -7.618 1.00 12.45 H new ATOM 0 HG3 ARG A 5 3.311 -7.252 -8.327 1.00 12.45 H new ATOM 0 HD2 ARG A 5 1.747 -9.078 -8.327 1.00 51.45 H new ATOM 0 HD3 ARG A 5 2.955 -9.434 -7.108 1.00 51.45 H new ATOM 0 HE ARG A 5 0.832 -8.063 -5.809 1.00 3.11 H new ATOM 0 HH11 ARG A 5 1.450 -11.096 -7.506 1.00 11.10 H new ATOM 0 HH12 ARG A 5 0.223 -11.987 -6.600 1.00 11.10 H new ATOM 0 HH21 ARG A 5 -0.740 -9.215 -4.646 1.00 53.34 H new ATOM 0 HH22 ARG A 5 -1.012 -10.927 -4.988 1.00 53.34 H new ATOM 106 N TYR A 6 6.122 -5.919 -7.365 1.00 15.24 N ATOM 107 CA TYR A 6 6.912 -5.423 -8.485 1.00 72.33 C ATOM 108 C TYR A 6 8.137 -6.302 -8.719 1.00 32.31 C ATOM 109 O TYR A 6 8.653 -6.384 -9.834 1.00 64.50 O ATOM 110 CB TYR A 6 7.347 -3.979 -8.231 1.00 25.44 C ATOM 111 CG TYR A 6 6.222 -2.977 -8.351 1.00 33.14 C ATOM 112 CD1 TYR A 6 5.474 -2.879 -9.517 1.00 73.12 C ATOM 113 CD2 TYR A 6 5.906 -2.129 -7.296 1.00 54.25 C ATOM 114 CE1 TYR A 6 4.445 -1.964 -9.631 1.00 70.34 C ATOM 115 CE2 TYR A 6 4.877 -1.212 -7.401 1.00 45.12 C ATOM 116 CZ TYR A 6 4.151 -1.133 -8.571 1.00 35.13 C ATOM 117 OH TYR A 6 3.126 -0.222 -8.680 1.00 15.50 O ATOM 0 H TYR A 6 5.987 -5.243 -6.613 1.00 15.24 H new ATOM 0 HA TYR A 6 6.288 -5.455 -9.378 1.00 72.33 H new ATOM 0 HB2 TYR A 6 7.779 -3.909 -7.233 1.00 25.44 H new ATOM 0 HB3 TYR A 6 8.134 -3.716 -8.938 1.00 25.44 H new ATOM 0 HD1 TYR A 6 5.701 -3.529 -10.349 1.00 73.12 H new ATOM 0 HD2 TYR A 6 6.474 -2.188 -6.379 1.00 54.25 H new ATOM 0 HE1 TYR A 6 3.874 -1.900 -10.546 1.00 70.34 H new ATOM 0 HE2 TYR A 6 4.643 -0.561 -6.572 1.00 45.12 H new ATOM 0 HH TYR A 6 3.049 0.285 -7.845 1.00 15.50 H new ATOM 127 N LEU A 7 8.596 -6.958 -7.659 1.00 64.42 N ATOM 128 CA LEU A 7 9.761 -7.833 -7.747 1.00 34.13 C ATOM 129 C LEU A 7 9.387 -9.177 -8.364 1.00 31.15 C ATOM 130 O LEU A 7 10.220 -9.842 -8.979 1.00 21.10 O ATOM 131 CB LEU A 7 10.368 -8.047 -6.359 1.00 73.10 C ATOM 132 CG LEU A 7 11.005 -6.819 -5.708 1.00 54.33 C ATOM 133 CD1 LEU A 7 11.231 -7.058 -4.224 1.00 22.23 C ATOM 134 CD2 LEU A 7 12.314 -6.468 -6.400 1.00 10.54 C ATOM 0 H LEU A 7 8.180 -6.901 -6.729 1.00 64.42 H new ATOM 0 HA LEU A 7 10.499 -7.352 -8.389 1.00 34.13 H new ATOM 0 HB2 LEU A 7 9.587 -8.420 -5.697 1.00 73.10 H new ATOM 0 HB3 LEU A 7 11.125 -8.828 -6.432 1.00 73.10 H new ATOM 0 HG LEU A 7 10.322 -5.977 -5.818 1.00 54.33 H new ATOM 0 HD11 LEU A 7 11.685 -6.173 -3.778 1.00 22.23 H new ATOM 0 HD12 LEU A 7 10.276 -7.260 -3.738 1.00 22.23 H new ATOM 0 HD13 LEU A 7 11.894 -7.913 -4.090 1.00 22.23 H new ATOM 0 HD21 LEU A 7 12.754 -5.592 -5.924 1.00 10.54 H new ATOM 0 HD22 LEU A 7 13.004 -7.308 -6.321 1.00 10.54 H new ATOM 0 HD23 LEU A 7 12.123 -6.252 -7.451 1.00 10.54 H new ATOM 146 N SER A 8 8.128 -9.570 -8.196 1.00 1.20 N ATOM 147 CA SER A 8 7.644 -10.835 -8.735 1.00 31.30 C ATOM 148 C SER A 8 7.270 -10.691 -10.207 1.00 34.10 C ATOM 149 O SER A 8 7.561 -11.566 -11.022 1.00 63.23 O ATOM 150 CB SER A 8 6.435 -11.325 -7.935 1.00 63.33 C ATOM 151 OG SER A 8 6.842 -12.093 -6.816 1.00 33.31 O ATOM 0 H SER A 8 7.425 -9.030 -7.691 1.00 1.20 H new ATOM 0 HA SER A 8 8.447 -11.568 -8.652 1.00 31.30 H new ATOM 0 HB2 SER A 8 5.847 -10.471 -7.599 1.00 63.33 H new ATOM 0 HB3 SER A 8 5.789 -11.925 -8.576 1.00 63.33 H new ATOM 0 HG SER A 8 6.052 -12.393 -6.320 1.00 33.31 H new ATOM 157 N VAL A 9 6.621 -9.580 -10.540 1.00 41.41 N ATOM 158 CA VAL A 9 6.207 -9.319 -11.913 1.00 51.54 C ATOM 159 C VAL A 9 7.414 -9.168 -12.832 1.00 61.13 C ATOM 160 O VAL A 9 7.360 -9.525 -14.009 1.00 42.14 O ATOM 161 CB VAL A 9 5.343 -8.047 -12.007 1.00 13.01 C ATOM 162 CG1 VAL A 9 4.081 -8.196 -11.171 1.00 31.12 C ATOM 163 CG2 VAL A 9 6.141 -6.828 -11.570 1.00 54.31 C ATOM 0 H VAL A 9 6.371 -8.846 -9.877 1.00 41.41 H new ATOM 0 HA VAL A 9 5.615 -10.176 -12.233 1.00 51.54 H new ATOM 0 HB VAL A 9 5.047 -7.906 -13.046 1.00 13.01 H new ATOM 0 HG11 VAL A 9 3.483 -7.288 -11.250 1.00 31.12 H new ATOM 0 HG12 VAL A 9 3.502 -9.045 -11.535 1.00 31.12 H new ATOM 0 HG13 VAL A 9 4.353 -8.362 -10.129 1.00 31.12 H new ATOM 0 HG21 VAL A 9 5.515 -5.938 -11.643 1.00 54.31 H new ATOM 0 HG22 VAL A 9 6.468 -6.958 -10.539 1.00 54.31 H new ATOM 0 HG23 VAL A 9 7.012 -6.713 -12.215 1.00 54.31 H new ATOM 173 N PHE A 10 8.504 -8.638 -12.287 1.00 14.33 N ATOM 174 CA PHE A 10 9.725 -8.439 -13.057 1.00 64.25 C ATOM 175 C PHE A 10 10.238 -9.764 -13.615 1.00 53.25 C ATOM 176 O PHE A 10 10.918 -9.797 -14.641 1.00 51.32 O ATOM 177 CB PHE A 10 10.803 -7.789 -12.187 1.00 53.21 C ATOM 178 CG PHE A 10 11.990 -7.302 -12.967 1.00 44.11 C ATOM 179 CD1 PHE A 10 11.819 -6.542 -14.113 1.00 2.55 C ATOM 180 CD2 PHE A 10 13.278 -7.605 -12.555 1.00 21.20 C ATOM 181 CE1 PHE A 10 12.910 -6.092 -14.832 1.00 40.45 C ATOM 182 CE2 PHE A 10 14.373 -7.158 -13.270 1.00 55.35 C ATOM 183 CZ PHE A 10 14.188 -6.401 -14.411 1.00 63.13 C ATOM 0 H PHE A 10 8.566 -8.338 -11.314 1.00 14.33 H new ATOM 0 HA PHE A 10 9.494 -7.777 -13.892 1.00 64.25 H new ATOM 0 HB2 PHE A 10 10.365 -6.950 -11.646 1.00 53.21 H new ATOM 0 HB3 PHE A 10 11.139 -8.509 -11.441 1.00 53.21 H new ATOM 0 HD1 PHE A 10 10.822 -6.299 -14.448 1.00 2.55 H new ATOM 0 HD2 PHE A 10 13.428 -8.198 -11.665 1.00 21.20 H new ATOM 0 HE1 PHE A 10 12.763 -5.499 -15.723 1.00 40.45 H new ATOM 0 HE2 PHE A 10 15.372 -7.400 -12.937 1.00 55.35 H new ATOM 0 HZ PHE A 10 15.042 -6.052 -14.973 1.00 63.13 H new ATOM 193 N PHE A 11 9.906 -10.854 -12.932 1.00 64.42 N ATOM 194 CA PHE A 11 10.334 -12.182 -13.358 1.00 34.24 C ATOM 195 C PHE A 11 9.345 -12.778 -14.355 1.00 53.04 C ATOM 196 O PHE A 11 9.740 -13.376 -15.356 1.00 25.10 O ATOM 197 CB PHE A 11 10.475 -13.108 -12.147 1.00 54.15 C ATOM 198 CG PHE A 11 11.827 -13.042 -11.497 1.00 14.14 C ATOM 199 CD1 PHE A 11 12.333 -11.835 -11.042 1.00 31.04 C ATOM 200 CD2 PHE A 11 12.591 -14.187 -11.339 1.00 40.33 C ATOM 201 CE1 PHE A 11 13.577 -11.772 -10.443 1.00 40.41 C ATOM 202 CE2 PHE A 11 13.836 -14.130 -10.741 1.00 52.52 C ATOM 203 CZ PHE A 11 14.329 -12.920 -10.292 1.00 31.34 C ATOM 0 H PHE A 11 9.342 -10.845 -12.082 1.00 64.42 H new ATOM 0 HA PHE A 11 11.303 -12.085 -13.848 1.00 34.24 H new ATOM 0 HB2 PHE A 11 9.714 -12.849 -11.411 1.00 54.15 H new ATOM 0 HB3 PHE A 11 10.280 -14.134 -12.459 1.00 54.15 H new ATOM 0 HD1 PHE A 11 11.749 -10.934 -11.157 1.00 31.04 H new ATOM 0 HD2 PHE A 11 12.209 -15.135 -11.687 1.00 40.33 H new ATOM 0 HE1 PHE A 11 13.961 -10.825 -10.093 1.00 40.41 H new ATOM 0 HE2 PHE A 11 14.422 -15.030 -10.625 1.00 52.52 H new ATOM 0 HZ PHE A 11 15.301 -12.872 -9.824 1.00 31.34 H new ATOM 213 N ARG A 12 8.057 -12.610 -14.075 1.00 34.34 N ATOM 214 CA ARG A 12 7.010 -13.133 -14.946 1.00 5.55 C ATOM 215 C ARG A 12 7.061 -12.465 -16.317 1.00 11.34 C ATOM 216 O ARG A 12 6.648 -13.048 -17.319 1.00 54.21 O ATOM 217 CB ARG A 12 5.635 -12.917 -14.312 1.00 31.13 C ATOM 218 CG ARG A 12 5.496 -13.538 -12.931 1.00 63.14 C ATOM 219 CD ARG A 12 5.326 -15.047 -13.014 1.00 53.00 C ATOM 220 NE ARG A 12 5.007 -15.634 -11.715 1.00 41.31 N ATOM 221 CZ ARG A 12 5.152 -16.924 -11.436 1.00 75.55 C ATOM 222 NH1 ARG A 12 5.607 -17.759 -12.361 1.00 3.43 N ATOM 223 NH2 ARG A 12 4.840 -17.383 -10.231 1.00 22.01 N ATOM 0 H ARG A 12 7.713 -12.116 -13.252 1.00 34.34 H new ATOM 0 HA ARG A 12 7.179 -14.202 -15.075 1.00 5.55 H new ATOM 0 HB2 ARG A 12 5.441 -11.847 -14.241 1.00 31.13 H new ATOM 0 HB3 ARG A 12 4.872 -13.336 -14.968 1.00 31.13 H new ATOM 0 HG2 ARG A 12 6.377 -13.302 -12.334 1.00 63.14 H new ATOM 0 HG3 ARG A 12 4.638 -13.102 -12.419 1.00 63.14 H new ATOM 0 HD2 ARG A 12 4.533 -15.284 -13.723 1.00 53.00 H new ATOM 0 HD3 ARG A 12 6.242 -15.494 -13.399 1.00 53.00 H new ATOM 0 HE ARG A 12 4.653 -15.019 -10.982 1.00 41.31 H new ATOM 0 HH11 ARG A 12 5.846 -17.410 -13.289 1.00 3.43 H new ATOM 0 HH12 ARG A 12 5.717 -18.750 -12.144 1.00 3.43 H new ATOM 0 HH21 ARG A 12 4.488 -16.745 -9.517 1.00 22.01 H new ATOM 0 HH22 ARG A 12 4.952 -18.374 -10.018 1.00 22.01 H new ATOM 237 N LYS A 13 7.570 -11.238 -16.353 1.00 13.20 N ATOM 238 CA LYS A 13 7.675 -10.490 -17.600 1.00 5.51 C ATOM 239 C LYS A 13 8.538 -11.237 -18.611 1.00 64.05 C ATOM 240 O LYS A 13 8.133 -11.444 -19.756 1.00 34.45 O ATOM 241 CB LYS A 13 8.265 -9.102 -17.337 1.00 41.15 C ATOM 242 CG LYS A 13 8.110 -8.144 -18.506 1.00 60.21 C ATOM 243 CD LYS A 13 6.802 -7.376 -18.427 1.00 53.54 C ATOM 244 CE LYS A 13 6.946 -6.113 -17.592 1.00 5.21 C ATOM 245 NZ LYS A 13 7.637 -5.028 -18.342 1.00 2.41 N ATOM 0 H LYS A 13 7.916 -10.741 -15.533 1.00 13.20 H new ATOM 0 HA LYS A 13 6.673 -10.380 -18.015 1.00 5.51 H new ATOM 0 HB2 LYS A 13 7.783 -8.672 -16.459 1.00 41.15 H new ATOM 0 HB3 LYS A 13 9.324 -9.205 -17.101 1.00 41.15 H new ATOM 0 HG2 LYS A 13 8.945 -7.443 -18.516 1.00 60.21 H new ATOM 0 HG3 LYS A 13 8.150 -8.701 -19.442 1.00 60.21 H new ATOM 0 HD2 LYS A 13 6.472 -7.113 -19.432 1.00 53.54 H new ATOM 0 HD3 LYS A 13 6.030 -8.013 -17.995 1.00 53.54 H new ATOM 0 HE2 LYS A 13 5.960 -5.769 -17.282 1.00 5.21 H new ATOM 0 HE3 LYS A 13 7.505 -6.340 -16.684 1.00 5.21 H new ATOM 0 HZ1 LYS A 13 7.611 -4.150 -17.785 1.00 2.41 H new ATOM 0 HZ2 LYS A 13 8.626 -5.300 -18.513 1.00 2.41 H new ATOM 0 HZ3 LYS A 13 7.157 -4.875 -19.252 1.00 2.41 H new ATOM 259 N HIS A 14 9.730 -11.641 -18.182 1.00 51.13 N ATOM 260 CA HIS A 14 10.649 -12.368 -19.051 1.00 2.33 C ATOM 261 C HIS A 14 10.365 -13.866 -19.009 1.00 65.32 C ATOM 262 O HIS A 14 10.040 -14.474 -20.029 1.00 73.33 O ATOM 263 CB HIS A 14 12.096 -12.099 -18.636 1.00 21.12 C ATOM 264 CG HIS A 14 12.593 -10.744 -19.037 1.00 35.20 C ATOM 265 ND1 HIS A 14 13.827 -10.536 -19.616 1.00 15.11 N ATOM 266 CD2 HIS A 14 12.013 -9.525 -18.941 1.00 52.23 C ATOM 267 CE1 HIS A 14 13.985 -9.247 -19.857 1.00 41.24 C ATOM 268 NE2 HIS A 14 12.898 -8.611 -19.458 1.00 24.23 N ATOM 0 H HIS A 14 10.082 -11.477 -17.239 1.00 51.13 H new ATOM 0 HA HIS A 14 10.500 -12.017 -20.072 1.00 2.33 H new ATOM 0 HB2 HIS A 14 12.180 -12.202 -17.554 1.00 21.12 H new ATOM 0 HB3 HIS A 14 12.740 -12.859 -19.079 1.00 21.12 H new ATOM 0 HD2 HIS A 14 11.036 -9.311 -18.534 1.00 52.23 H new ATOM 0 HE1 HIS A 14 14.855 -8.790 -20.304 1.00 41.24 H new ATOM 0 HE2 HIS A 14 12.742 -7.605 -19.523 1.00 24.23 H new ATOM 276 N ILE A 15 10.492 -14.455 -17.825 1.00 2.12 N ATOM 277 CA ILE A 15 10.249 -15.882 -17.651 1.00 41.45 C ATOM 278 C ILE A 15 8.853 -16.264 -18.133 1.00 4.14 C ATOM 279 O ILE A 15 8.697 -16.912 -19.168 1.00 53.42 O ATOM 280 CB ILE A 15 10.406 -16.305 -16.179 1.00 10.41 C ATOM 281 CG1 ILE A 15 11.802 -15.943 -15.668 1.00 10.13 C ATOM 282 CG2 ILE A 15 10.150 -17.797 -16.026 1.00 42.43 C ATOM 283 CD1 ILE A 15 11.921 -15.977 -14.160 1.00 60.21 C ATOM 0 H ILE A 15 10.762 -13.966 -16.971 1.00 2.12 H new ATOM 0 HA ILE A 15 10.994 -16.405 -18.251 1.00 41.45 H new ATOM 0 HB ILE A 15 9.670 -15.767 -15.581 1.00 10.41 H new ATOM 0 HG12 ILE A 15 12.528 -16.634 -16.097 1.00 10.13 H new ATOM 0 HG13 ILE A 15 12.063 -14.946 -16.023 1.00 10.13 H new ATOM 0 HG21 ILE A 15 10.265 -18.080 -14.980 1.00 42.43 H new ATOM 0 HG22 ILE A 15 9.137 -18.028 -16.355 1.00 42.43 H new ATOM 0 HG23 ILE A 15 10.865 -18.353 -16.633 1.00 42.43 H new ATOM 0 HD11 ILE A 15 12.937 -15.710 -13.869 1.00 60.21 H new ATOM 0 HD12 ILE A 15 11.220 -15.266 -13.724 1.00 60.21 H new ATOM 0 HD13 ILE A 15 11.692 -16.980 -13.799 1.00 60.21 H new ATOM 295 N THR A 16 7.840 -15.857 -17.374 1.00 51.05 N ATOM 296 CA THR A 16 6.457 -16.156 -17.723 1.00 53.30 C ATOM 297 C THR A 16 6.009 -15.350 -18.937 1.00 2.51 C ATOM 298 O THR A 16 5.774 -15.904 -20.011 1.00 34.02 O ATOM 299 CB THR A 16 5.505 -15.863 -16.547 1.00 63.05 C ATOM 300 OG1 THR A 16 5.896 -16.625 -15.400 1.00 11.03 O ATOM 301 CG2 THR A 16 4.068 -16.196 -16.919 1.00 21.25 C ATOM 0 H THR A 16 7.952 -15.320 -16.514 1.00 51.05 H new ATOM 0 HA THR A 16 6.414 -17.219 -17.960 1.00 53.30 H new ATOM 0 HB THR A 16 5.566 -14.800 -16.314 1.00 63.05 H new ATOM 0 HG1 THR A 16 5.230 -17.323 -15.228 1.00 11.03 H new ATOM 0 HG21 THR A 16 3.414 -15.981 -16.074 1.00 21.25 H new ATOM 0 HG22 THR A 16 3.765 -15.593 -17.775 1.00 21.25 H new ATOM 0 HG23 THR A 16 3.994 -17.253 -17.175 1.00 21.25 H new TER 309 THR A 16