USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 SER N :NH3+ 133:sc= 0.0864 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0322) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00116) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.879 0.780 -14.313 1.00 0.00 N ATOM 2 CA SER A 1 11.983 0.973 -13.187 1.00 0.00 C ATOM 3 C SER A 1 12.653 1.852 -12.129 1.00 0.00 C ATOM 4 O SER A 1 13.846 2.140 -12.221 1.00 0.00 O ATOM 5 CB SER A 1 11.567 -0.368 -12.578 1.00 0.00 C ATOM 6 OG SER A 1 10.197 -0.668 -12.832 1.00 0.00 O ATOM 0 H1 SER A 1 12.901 -0.227 -14.570 1.00 0.00 H new ATOM 0 H2 SER A 1 12.542 1.337 -15.124 1.00 0.00 H new ATOM 0 H3 SER A 1 13.836 1.092 -14.052 1.00 0.00 H new ATOM 0 HA SER A 1 11.084 1.472 -13.547 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.193 -1.161 -12.986 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.740 -0.347 -11.502 1.00 0.00 H new ATOM 0 HG SER A 1 9.971 -1.532 -12.429 1.00 0.00 H new ATOM 12 N LEU A 2 11.858 2.251 -11.148 1.00 0.00 N ATOM 13 CA LEU A 2 12.360 3.092 -10.073 1.00 0.00 C ATOM 14 C LEU A 2 13.731 2.579 -9.630 1.00 0.00 C ATOM 15 O LEU A 2 14.097 1.442 -9.921 1.00 0.00 O ATOM 16 CB LEU A 2 11.338 3.176 -8.937 1.00 0.00 C ATOM 17 CG LEU A 2 10.580 4.498 -8.813 1.00 0.00 C ATOM 18 CD1 LEU A 2 9.078 4.257 -8.647 1.00 0.00 C ATOM 19 CD2 LEU A 2 11.151 5.354 -7.680 1.00 0.00 C ATOM 0 H LEU A 2 10.870 2.008 -11.074 1.00 0.00 H new ATOM 0 HA LEU A 2 12.499 4.115 -10.422 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.611 2.374 -9.069 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.854 2.986 -7.996 1.00 0.00 H new ATOM 0 HG LEU A 2 10.716 5.056 -9.739 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.563 5.214 -8.561 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.698 3.717 -9.514 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.901 3.668 -7.747 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.594 6.288 -7.614 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.066 4.813 -6.737 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.200 5.571 -7.881 1.00 0.00 H new ATOM 31 N LYS A 3 14.453 3.444 -8.932 1.00 0.00 N ATOM 32 CA LYS A 3 15.776 3.094 -8.445 1.00 0.00 C ATOM 33 C LYS A 3 15.680 2.663 -6.980 1.00 0.00 C ATOM 34 O LYS A 3 16.403 3.178 -6.129 1.00 0.00 O ATOM 35 CB LYS A 3 16.757 4.244 -8.684 1.00 0.00 C ATOM 36 CG LYS A 3 18.202 3.784 -8.480 1.00 0.00 C ATOM 37 CD LYS A 3 19.022 3.968 -9.759 1.00 0.00 C ATOM 38 CE LYS A 3 19.961 2.781 -9.983 1.00 0.00 C ATOM 39 NZ LYS A 3 20.962 2.699 -8.895 1.00 0.00 N ATOM 0 H LYS A 3 14.146 4.387 -8.692 1.00 0.00 H new ATOM 0 HA LYS A 3 16.173 2.245 -9.002 1.00 0.00 H new ATOM 0 HB2 LYS A 3 16.633 4.628 -9.697 1.00 0.00 H new ATOM 0 HB3 LYS A 3 16.533 5.065 -8.003 1.00 0.00 H new ATOM 0 HG2 LYS A 3 18.657 4.351 -7.668 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.215 2.735 -8.183 1.00 0.00 H new ATOM 0 HD2 LYS A 3 18.352 4.073 -10.613 1.00 0.00 H new ATOM 0 HD3 LYS A 3 19.602 4.888 -9.694 1.00 0.00 H new ATOM 0 HE2 LYS A 3 19.385 1.857 -10.025 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.466 2.886 -10.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 21.642 1.941 -9.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.466 3.605 -8.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 20.482 2.493 -7.996 1.00 0.00 H new ATOM 53 N GLY A 4 14.779 1.724 -6.731 1.00 0.00 N ATOM 54 CA GLY A 4 14.577 1.219 -5.384 1.00 0.00 C ATOM 55 C GLY A 4 14.707 -0.306 -5.345 1.00 0.00 C ATOM 56 O GLY A 4 15.803 -0.835 -5.167 1.00 0.00 O ATOM 0 H GLY A 4 14.181 1.300 -7.440 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.307 1.667 -4.710 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.590 1.513 -5.026 1.00 0.00 H new ATOM 60 N PHE A 5 13.572 -0.968 -5.515 1.00 0.00 N ATOM 61 CA PHE A 5 13.545 -2.420 -5.501 1.00 0.00 C ATOM 62 C PHE A 5 12.119 -2.944 -5.682 1.00 0.00 C ATOM 63 O PHE A 5 11.875 -3.822 -6.510 1.00 0.00 O ATOM 64 CB PHE A 5 14.069 -2.865 -4.135 1.00 0.00 C ATOM 65 CG PHE A 5 15.008 -4.072 -4.191 1.00 0.00 C ATOM 66 CD1 PHE A 5 16.314 -3.902 -4.532 1.00 0.00 C ATOM 67 CD2 PHE A 5 14.538 -5.315 -3.899 1.00 0.00 C ATOM 68 CE1 PHE A 5 17.185 -5.023 -4.585 1.00 0.00 C ATOM 69 CE2 PHE A 5 15.409 -6.434 -3.951 1.00 0.00 C ATOM 70 CZ PHE A 5 16.714 -6.265 -4.293 1.00 0.00 C ATOM 0 H PHE A 5 12.665 -0.526 -5.663 1.00 0.00 H new ATOM 0 HA PHE A 5 14.153 -2.810 -6.317 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.594 -2.031 -3.669 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.222 -3.106 -3.493 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.688 -2.915 -4.762 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.501 -5.450 -3.627 1.00 0.00 H new ATOM 0 HE1 PHE A 5 18.221 -4.889 -4.857 1.00 0.00 H new ATOM 0 HE2 PHE A 5 15.035 -7.420 -3.719 1.00 0.00 H new ATOM 0 HZ PHE A 5 17.377 -7.117 -4.333 1.00 0.00 H new ATOM 80 N ARG A 6 11.212 -2.383 -4.895 1.00 0.00 N ATOM 81 CA ARG A 6 9.817 -2.782 -4.959 1.00 0.00 C ATOM 82 C ARG A 6 9.096 -2.397 -3.665 1.00 0.00 C ATOM 83 O ARG A 6 7.883 -2.192 -3.663 1.00 0.00 O ATOM 84 CB ARG A 6 9.684 -4.291 -5.178 1.00 0.00 C ATOM 85 CG ARG A 6 9.257 -4.600 -6.615 1.00 0.00 C ATOM 86 CD ARG A 6 7.771 -4.956 -6.681 1.00 0.00 C ATOM 87 NE ARG A 6 7.573 -6.147 -7.537 1.00 0.00 N ATOM 88 CZ ARG A 6 7.854 -6.185 -8.856 1.00 0.00 C ATOM 89 NH1 ARG A 6 8.348 -5.096 -9.484 1.00 0.00 N ATOM 90 NH2 ARG A 6 7.638 -7.303 -9.525 1.00 0.00 N ATOM 0 H ARG A 6 11.417 -1.656 -4.210 1.00 0.00 H new ATOM 0 HA ARG A 6 9.362 -2.263 -5.802 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.635 -4.779 -4.964 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.953 -4.700 -4.481 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.456 -3.737 -7.251 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.850 -5.427 -7.005 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.391 -5.151 -5.678 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.204 -4.114 -7.079 1.00 0.00 H new ATOM 0 HE ARG A 6 7.201 -6.992 -7.103 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.511 -4.236 -8.961 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.558 -5.134 -10.482 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.264 -8.121 -9.044 1.00 0.00 H new ATOM 0 HH22 ARG A 6 7.845 -7.348 -10.523 1.00 0.00 H new ATOM 103 N LEU A 7 9.873 -2.311 -2.595 1.00 0.00 N ATOM 104 CA LEU A 7 9.324 -1.954 -1.297 1.00 0.00 C ATOM 105 C LEU A 7 8.634 -0.593 -1.398 1.00 0.00 C ATOM 106 O LEU A 7 7.527 -0.415 -0.890 1.00 0.00 O ATOM 107 CB LEU A 7 10.409 -2.017 -0.221 1.00 0.00 C ATOM 108 CG LEU A 7 9.919 -1.977 1.228 1.00 0.00 C ATOM 109 CD1 LEU A 7 9.821 -3.388 1.812 1.00 0.00 C ATOM 110 CD2 LEU A 7 10.803 -1.065 2.081 1.00 0.00 C ATOM 0 H LEU A 7 10.878 -2.482 -2.600 1.00 0.00 H new ATOM 0 HA LEU A 7 8.565 -2.674 -0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.983 -2.933 -0.365 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.095 -1.184 -0.375 1.00 0.00 H new ATOM 0 HG LEU A 7 8.915 -1.553 1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.471 -3.332 2.843 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.120 -3.978 1.222 1.00 0.00 H new ATOM 0 HD13 LEU A 7 10.803 -3.861 1.788 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.433 -1.055 3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 7 11.828 -1.437 2.069 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.779 -0.053 1.676 1.00 0.00 H new ATOM 122 N VAL A 8 9.316 0.334 -2.055 1.00 0.00 N ATOM 123 CA VAL A 8 8.782 1.674 -2.228 1.00 0.00 C ATOM 124 C VAL A 8 7.395 1.588 -2.868 1.00 0.00 C ATOM 125 O VAL A 8 6.519 2.399 -2.572 1.00 0.00 O ATOM 126 CB VAL A 8 9.761 2.527 -3.037 1.00 0.00 C ATOM 127 CG1 VAL A 8 9.134 3.869 -3.418 1.00 0.00 C ATOM 128 CG2 VAL A 8 11.072 2.730 -2.273 1.00 0.00 C ATOM 0 H VAL A 8 10.234 0.183 -2.474 1.00 0.00 H new ATOM 0 HA VAL A 8 8.664 2.165 -1.262 1.00 0.00 H new ATOM 0 HB VAL A 8 9.990 1.992 -3.958 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.851 4.456 -3.992 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.242 3.696 -4.020 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.862 4.413 -2.514 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.750 3.340 -2.870 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.868 3.233 -1.328 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.532 1.762 -2.076 1.00 0.00 H new ATOM 138 N LEU A 9 7.238 0.596 -3.733 1.00 0.00 N ATOM 139 CA LEU A 9 5.973 0.393 -4.417 1.00 0.00 C ATOM 140 C LEU A 9 4.966 -0.226 -3.446 1.00 0.00 C ATOM 141 O LEU A 9 3.757 -0.090 -3.629 1.00 0.00 O ATOM 142 CB LEU A 9 6.179 -0.426 -5.694 1.00 0.00 C ATOM 143 CG LEU A 9 6.282 0.374 -6.994 1.00 0.00 C ATOM 144 CD1 LEU A 9 6.976 -0.443 -8.085 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.907 0.874 -7.441 1.00 0.00 C ATOM 0 H LEU A 9 7.966 -0.076 -3.975 1.00 0.00 H new ATOM 0 HA LEU A 9 5.559 1.348 -4.741 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.088 -1.016 -5.581 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.352 -1.130 -5.788 1.00 0.00 H new ATOM 0 HG LEU A 9 6.899 1.253 -6.807 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.037 0.148 -8.999 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.981 -0.708 -7.757 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.405 -1.352 -8.278 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.009 1.439 -8.367 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.246 0.023 -7.606 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.485 1.516 -6.668 1.00 0.00 H new ATOM 157 N PHE A 10 5.502 -0.893 -2.434 1.00 0.00 N ATOM 158 CA PHE A 10 4.665 -1.533 -1.432 1.00 0.00 C ATOM 159 C PHE A 10 4.153 -0.514 -0.413 1.00 0.00 C ATOM 160 O PHE A 10 3.133 -0.739 0.238 1.00 0.00 O ATOM 161 CB PHE A 10 5.538 -2.562 -0.712 1.00 0.00 C ATOM 162 CG PHE A 10 4.777 -3.801 -0.237 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.489 -4.800 -1.114 1.00 0.00 C ATOM 164 CD2 PHE A 10 4.386 -3.902 1.062 1.00 0.00 C ATOM 165 CE1 PHE A 10 3.782 -5.949 -0.672 1.00 0.00 C ATOM 166 CE2 PHE A 10 3.678 -5.051 1.502 1.00 0.00 C ATOM 167 CZ PHE A 10 3.391 -6.051 0.626 1.00 0.00 C ATOM 0 H PHE A 10 6.505 -1.004 -2.286 1.00 0.00 H new ATOM 0 HA PHE A 10 3.801 -1.995 -1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.339 -2.875 -1.381 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.009 -2.086 0.148 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.798 -4.719 -2.146 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.614 -3.108 1.758 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.554 -6.743 -1.368 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.367 -5.131 2.533 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.853 -6.925 0.961 1.00 0.00 H new ATOM 177 N VAL A 11 4.884 0.587 -0.305 1.00 0.00 N ATOM 178 CA VAL A 11 4.516 1.641 0.624 1.00 0.00 C ATOM 179 C VAL A 11 3.341 2.435 0.049 1.00 0.00 C ATOM 180 O VAL A 11 2.383 2.735 0.760 1.00 0.00 O ATOM 181 CB VAL A 11 5.734 2.515 0.933 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.337 3.732 1.771 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.828 1.703 1.629 1.00 0.00 C ATOM 0 H VAL A 11 5.729 0.771 -0.846 1.00 0.00 H new ATOM 0 HA VAL A 11 4.188 1.216 1.573 1.00 0.00 H new ATOM 0 HB VAL A 11 6.136 2.877 -0.013 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.221 4.336 1.977 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.609 4.329 1.223 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.899 3.399 2.712 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.682 2.347 1.838 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.442 1.299 2.565 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.141 0.884 0.981 1.00 0.00 H new ATOM 193 N LYS A 12 3.453 2.752 -1.233 1.00 0.00 N ATOM 194 CA LYS A 12 2.412 3.505 -1.911 1.00 0.00 C ATOM 195 C LYS A 12 1.175 2.621 -2.076 1.00 0.00 C ATOM 196 O LYS A 12 0.120 3.095 -2.498 1.00 0.00 O ATOM 197 CB LYS A 12 2.938 4.079 -3.228 1.00 0.00 C ATOM 198 CG LYS A 12 2.709 5.590 -3.298 1.00 0.00 C ATOM 199 CD LYS A 12 1.247 5.908 -3.620 1.00 0.00 C ATOM 200 CE LYS A 12 1.074 6.250 -5.101 1.00 0.00 C ATOM 201 NZ LYS A 12 0.071 7.324 -5.272 1.00 0.00 N ATOM 0 H LYS A 12 4.249 2.501 -1.820 1.00 0.00 H new ATOM 0 HA LYS A 12 2.112 4.365 -1.312 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.002 3.864 -3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.439 3.593 -4.066 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.984 6.048 -2.348 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.356 6.025 -4.060 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.620 5.053 -3.365 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.910 6.745 -3.008 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.029 6.566 -5.521 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.762 5.362 -5.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.034 7.543 -6.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.843 7.009 -4.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.384 8.176 -4.764 1.00 0.00 H new ATOM 215 N ARG A 13 1.344 1.352 -1.735 1.00 0.00 N ATOM 216 CA ARG A 13 0.253 0.398 -1.840 1.00 0.00 C ATOM 217 C ARG A 13 -0.419 0.207 -0.479 1.00 0.00 C ATOM 218 O ARG A 13 -1.579 -0.196 -0.406 1.00 0.00 O ATOM 219 CB ARG A 13 0.753 -0.956 -2.349 1.00 0.00 C ATOM 220 CG ARG A 13 0.374 -1.165 -3.816 1.00 0.00 C ATOM 221 CD ARG A 13 1.113 -0.177 -4.720 1.00 0.00 C ATOM 222 NE ARG A 13 0.160 0.476 -5.645 1.00 0.00 N ATOM 223 CZ ARG A 13 -0.614 -0.190 -6.528 1.00 0.00 C ATOM 224 NH1 ARG A 13 -0.553 -1.536 -6.614 1.00 0.00 N ATOM 225 NH2 ARG A 13 -1.431 0.494 -7.307 1.00 0.00 N ATOM 0 H ARG A 13 2.220 0.962 -1.386 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.469 0.797 -2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.836 -1.013 -2.238 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.328 -1.756 -1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.613 -2.186 -4.115 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.702 -1.041 -3.938 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.617 0.576 -4.114 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.884 -0.698 -5.288 1.00 0.00 H new ATOM 0 HE ARG A 13 0.083 1.493 -5.613 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.081 -2.057 -6.009 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.141 -2.031 -7.284 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.471 1.511 -7.237 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.022 0.006 -7.979 1.00 0.00 H new ATOM 238 N TYR A 14 0.339 0.505 0.565 1.00 0.00 N ATOM 239 CA TYR A 14 -0.168 0.372 1.921 1.00 0.00 C ATOM 240 C TYR A 14 -1.043 1.570 2.300 1.00 0.00 C ATOM 241 O TYR A 14 -1.958 1.443 3.111 1.00 0.00 O ATOM 242 CB TYR A 14 1.061 0.345 2.831 1.00 0.00 C ATOM 243 CG TYR A 14 1.207 1.584 3.716 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.260 1.857 4.682 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.286 2.428 3.550 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.397 3.023 5.516 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.424 3.594 4.384 1.00 0.00 C ATOM 248 CZ TYR A 14 1.472 3.834 5.325 1.00 0.00 C ATOM 249 OH TYR A 14 1.602 4.935 6.113 1.00 0.00 O ATOM 0 H TYR A 14 1.301 0.838 0.500 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.778 -0.527 2.016 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.010 -0.539 3.467 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.954 0.244 2.215 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.584 1.196 4.813 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.027 2.214 2.794 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.337 3.248 6.276 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.264 4.262 4.265 1.00 0.00 H new ATOM 0 HH TYR A 14 2.417 5.420 5.865 1.00 0.00 H new ATOM 259 N VAL A 15 -0.728 2.705 1.695 1.00 0.00 N ATOM 260 CA VAL A 15 -1.473 3.924 1.958 1.00 0.00 C ATOM 261 C VAL A 15 -2.817 3.864 1.228 1.00 0.00 C ATOM 262 O VAL A 15 -3.764 4.552 1.606 1.00 0.00 O ATOM 263 CB VAL A 15 -0.636 5.145 1.567 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.091 6.389 2.331 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.854 4.879 1.787 1.00 0.00 C ATOM 0 H VAL A 15 0.033 2.806 1.023 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.685 4.018 3.023 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.790 5.332 0.504 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.480 7.242 2.035 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.137 6.595 2.102 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.981 6.219 3.402 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.427 5.761 1.502 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.032 4.655 2.839 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.166 4.031 1.177 1.00 0.00 H new ATOM 275 N ARG A 16 -2.858 3.033 0.198 1.00 0.00 N ATOM 276 CA ARG A 16 -4.070 2.873 -0.587 1.00 0.00 C ATOM 277 C ARG A 16 -4.894 1.697 -0.058 1.00 0.00 C ATOM 278 O ARG A 16 -6.096 1.618 -0.300 1.00 0.00 O ATOM 279 CB ARG A 16 -3.744 2.635 -2.062 1.00 0.00 C ATOM 280 CG ARG A 16 -3.844 3.935 -2.863 1.00 0.00 C ATOM 281 CD ARG A 16 -4.632 3.721 -4.158 1.00 0.00 C ATOM 282 NE ARG A 16 -3.830 4.171 -5.317 1.00 0.00 N ATOM 283 CZ ARG A 16 -4.355 4.510 -6.514 1.00 0.00 C ATOM 284 NH1 ARG A 16 -5.687 4.451 -6.720 1.00 0.00 N ATOM 285 NH2 ARG A 16 -3.544 4.899 -7.481 1.00 0.00 N ATOM 0 H ARG A 16 -2.071 2.463 -0.112 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.646 3.794 -0.498 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.739 2.223 -2.154 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.430 1.896 -2.475 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.330 4.702 -2.260 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.844 4.300 -3.097 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.887 2.667 -4.269 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.571 4.274 -4.118 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.818 4.229 -5.205 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.306 4.148 -5.968 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.075 4.709 -7.628 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.538 4.940 -7.317 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.924 5.159 -8.391 1.00 0.00 H new ATOM 298 N LYS A 17 -4.212 0.812 0.655 1.00 0.00 N ATOM 299 CA LYS A 17 -4.866 -0.356 1.220 1.00 0.00 C ATOM 300 C LYS A 17 -5.510 0.021 2.555 1.00 0.00 C ATOM 301 O LYS A 17 -6.432 -0.651 3.017 1.00 0.00 O ATOM 302 CB LYS A 17 -3.883 -1.525 1.320 1.00 0.00 C ATOM 303 CG LYS A 17 -3.202 -1.554 2.689 1.00 0.00 C ATOM 304 CD LYS A 17 -1.996 -2.496 2.683 1.00 0.00 C ATOM 305 CE LYS A 17 -2.364 -3.860 3.270 1.00 0.00 C ATOM 306 NZ LYS A 17 -1.417 -4.234 4.344 1.00 0.00 N ATOM 0 H LYS A 17 -3.214 0.880 0.854 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.667 -0.698 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.411 -2.464 1.153 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.130 -1.439 0.537 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.881 -0.548 2.961 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.916 -1.876 3.447 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.633 -2.621 1.663 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.183 -2.055 3.259 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.379 -3.830 3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.350 -4.616 2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.681 -5.162 4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.453 -4.282 3.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.450 -3.521 5.100 1.00 0.00 H new ATOM 320 N MET A 18 -4.999 1.094 3.141 1.00 0.00 N ATOM 321 CA MET A 18 -5.512 1.569 4.414 1.00 0.00 C ATOM 322 C MET A 18 -6.870 2.252 4.237 1.00 0.00 C ATOM 323 O MET A 18 -7.831 1.921 4.929 1.00 0.00 O ATOM 324 CB MET A 18 -4.518 2.556 5.029 1.00 0.00 C ATOM 325 CG MET A 18 -4.282 2.247 6.509 1.00 0.00 C ATOM 326 SD MET A 18 -2.611 1.668 6.751 1.00 0.00 S ATOM 327 CE MET A 18 -2.558 1.615 8.534 1.00 0.00 C ATOM 0 H MET A 18 -4.234 1.648 2.757 1.00 0.00 H new ATOM 0 HA MET A 18 -5.642 0.712 5.075 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.572 2.509 4.489 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.896 3.573 4.922 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.457 3.141 7.108 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.991 1.492 6.849 1.00 0.00 H new ATOM 0 HE1 MET A 18 -1.576 1.271 8.859 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.744 2.612 8.933 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.322 0.929 8.900 1.00 0.00 H new ATOM 337 N ARG A 19 -6.905 3.194 3.306 1.00 0.00 N ATOM 338 CA ARG A 19 -8.128 3.928 3.030 1.00 0.00 C ATOM 339 C ARG A 19 -9.245 2.964 2.624 1.00 0.00 C ATOM 340 O ARG A 19 -10.305 2.938 3.249 1.00 0.00 O ATOM 341 CB ARG A 19 -7.917 4.951 1.911 1.00 0.00 C ATOM 342 CG ARG A 19 -7.511 6.312 2.482 1.00 0.00 C ATOM 343 CD ARG A 19 -6.044 6.618 2.178 1.00 0.00 C ATOM 344 NE ARG A 19 -5.907 8.014 1.706 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.728 9.075 2.521 1.00 0.00 C ATOM 346 NH1 ARG A 19 -5.662 8.908 3.859 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.617 10.279 1.990 1.00 0.00 N ATOM 0 H ARG A 19 -6.106 3.466 2.733 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.410 4.456 3.941 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.146 4.594 1.228 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.834 5.055 1.331 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.144 7.092 2.058 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.672 6.321 3.560 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.439 6.466 3.072 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.670 5.930 1.420 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.951 8.185 0.701 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.748 7.975 4.261 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.527 9.715 4.468 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.667 10.397 0.978 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.481 11.091 2.592 1.00 0.00 H new ATOM 360 N LYS A 20 -8.969 2.193 1.582 1.00 0.00 N ATOM 361 CA LYS A 20 -9.938 1.230 1.087 1.00 0.00 C ATOM 362 C LYS A 20 -11.088 1.974 0.406 1.00 0.00 C ATOM 363 O LYS A 20 -12.148 2.164 1.002 1.00 0.00 O ATOM 364 CB LYS A 20 -10.389 0.297 2.212 1.00 0.00 C ATOM 365 CG LYS A 20 -10.559 -1.135 1.702 1.00 0.00 C ATOM 366 CD LYS A 20 -12.028 -1.440 1.401 1.00 0.00 C ATOM 367 CE LYS A 20 -12.163 -2.307 0.148 1.00 0.00 C ATOM 368 NZ LYS A 20 -13.472 -2.999 0.134 1.00 0.00 N ATOM 0 H LYS A 20 -8.089 2.216 1.067 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.484 0.586 0.333 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.657 0.315 3.019 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.331 0.653 2.628 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.963 -1.277 0.801 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.183 -1.837 2.447 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.478 -1.952 2.252 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.576 -0.508 1.263 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.063 -1.687 -0.743 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.357 -3.040 0.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.547 -3.583 -0.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.553 -3.606 0.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.237 -2.295 0.141 1.00 0.00 H new ATOM 382 N LEU A 21 -10.841 2.375 -0.833 1.00 0.00 N ATOM 383 CA LEU A 21 -11.843 3.093 -1.600 1.00 0.00 C ATOM 384 C LEU A 21 -11.820 2.599 -3.048 1.00 0.00 C ATOM 385 O LEU A 21 -10.772 2.208 -3.559 1.00 0.00 O ATOM 386 CB LEU A 21 -11.643 4.604 -1.463 1.00 0.00 C ATOM 387 CG LEU A 21 -10.583 5.226 -2.375 1.00 0.00 C ATOM 388 CD1 LEU A 21 -9.240 4.509 -2.223 1.00 0.00 C ATOM 389 CD2 LEU A 21 -11.058 5.251 -3.828 1.00 0.00 C ATOM 0 H LEU A 21 -9.961 2.216 -1.324 1.00 0.00 H new ATOM 0 HA LEU A 21 -12.840 2.890 -1.208 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -12.596 5.096 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -11.378 4.823 -0.429 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.432 6.261 -2.068 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.505 4.971 -2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.901 4.587 -1.190 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.356 3.458 -2.489 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -10.287 5.698 -4.455 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -11.255 4.233 -4.164 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -11.972 5.840 -3.902 1.00 0.00 H new ATOM 401 N LYS A 22 -12.990 2.634 -3.670 1.00 0.00 N ATOM 402 CA LYS A 22 -13.118 2.194 -5.049 1.00 0.00 C ATOM 403 C LYS A 22 -13.691 3.336 -5.893 1.00 0.00 C ATOM 404 O LYS A 22 -14.770 3.847 -5.600 1.00 0.00 O ATOM 405 CB LYS A 22 -13.934 0.903 -5.127 1.00 0.00 C ATOM 406 CG LYS A 22 -13.321 -0.074 -6.132 1.00 0.00 C ATOM 407 CD LYS A 22 -12.604 -1.220 -5.414 1.00 0.00 C ATOM 408 CE LYS A 22 -11.200 -1.433 -5.985 1.00 0.00 C ATOM 409 NZ LYS A 22 -11.277 -1.923 -7.380 1.00 0.00 N ATOM 0 H LYS A 22 -13.858 2.960 -3.244 1.00 0.00 H new ATOM 0 HA LYS A 22 -12.140 1.950 -5.463 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -13.979 0.437 -4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -14.959 1.134 -5.418 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -14.102 -0.476 -6.777 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -12.617 0.454 -6.775 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.538 -1.001 -4.348 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -13.184 -2.137 -5.515 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.642 -0.497 -5.952 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.656 -2.150 -5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.316 -2.079 -7.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.806 -2.818 -7.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.763 -1.217 -7.970 1.00 0.00 H new ATOM 423 N LEU A 23 -12.942 3.701 -6.923 1.00 0.00 N ATOM 424 CA LEU A 23 -13.362 4.772 -7.811 1.00 0.00 C ATOM 425 C LEU A 23 -13.037 4.387 -9.256 1.00 0.00 C ATOM 426 O LEU A 23 -13.868 3.798 -9.946 1.00 0.00 O ATOM 427 CB LEU A 23 -12.744 6.102 -7.375 1.00 0.00 C ATOM 428 CG LEU A 23 -13.559 6.925 -6.375 1.00 0.00 C ATOM 429 CD1 LEU A 23 -12.723 8.065 -5.791 1.00 0.00 C ATOM 430 CD2 LEU A 23 -14.855 7.433 -7.012 1.00 0.00 C ATOM 0 H LEU A 23 -12.047 3.274 -7.163 1.00 0.00 H new ATOM 0 HA LEU A 23 -14.441 4.914 -7.753 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -11.767 5.899 -6.937 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -12.575 6.710 -8.264 1.00 0.00 H new ATOM 0 HG LEU A 23 -13.839 6.275 -5.546 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -13.327 8.634 -5.084 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -11.854 7.653 -5.278 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -12.391 8.722 -6.595 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -15.416 8.015 -6.281 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -14.617 8.061 -7.870 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -15.456 6.585 -7.339 1.00 0.00 H new TER 442 LEU A 23