USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 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 Set 1.1: A 10 CYS SG : rot 154:sc= 0.0257 USER MOD Set 1.2: A 13 CYS SG : rot -50:sc= 1.35 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.331 K(o=0.67,f=-4.9) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.04 K(o=0.67,f=-5.1) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N TYR A 8 -6.750 -1.901 -1.611 1.00 0.00 N ATOM 69 CA TYR A 8 -5.391 -2.289 -2.019 1.00 0.00 C ATOM 70 C TYR A 8 -4.646 -2.903 -0.827 1.00 0.00 C ATOM 71 O TYR A 8 -4.840 -2.449 0.297 1.00 0.00 O ATOM 72 CB TYR A 8 -4.641 -1.064 -2.561 1.00 0.00 C ATOM 73 CG TYR A 8 -5.293 -0.412 -3.768 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.327 0.530 -3.593 1.00 0.00 C ATOM 75 CD2 TYR A 8 -4.875 -0.760 -5.066 1.00 0.00 C ATOM 76 CE1 TYR A 8 -6.941 1.126 -4.713 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.483 -0.166 -6.189 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.518 0.779 -6.016 1.00 0.00 C ATOM 79 OH TYR A 8 -7.104 1.346 -7.107 1.00 0.00 O ATOM 0 HA TYR A 8 -5.448 -3.036 -2.811 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.556 -0.324 -1.765 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.627 -1.363 -2.828 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.650 0.796 -2.597 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.086 -1.485 -5.201 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.734 1.847 -4.576 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.157 -0.433 -7.183 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.689 0.993 -7.922 1.00 0.00 H new ATOM 89 N VAL A 9 -3.796 -3.915 -1.033 1.00 0.00 N ATOM 90 CA VAL A 9 -3.143 -4.651 0.069 1.00 0.00 C ATOM 91 C VAL A 9 -1.619 -4.686 -0.069 1.00 0.00 C ATOM 92 O VAL A 9 -1.081 -4.919 -1.154 1.00 0.00 O ATOM 93 CB VAL A 9 -3.729 -6.069 0.240 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.134 -6.759 1.474 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.253 -6.047 0.424 1.00 0.00 C ATOM 0 H VAL A 9 -3.539 -4.250 -1.961 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.362 -4.094 0.980 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.477 -6.610 -0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.561 -7.757 1.575 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.053 -6.837 1.361 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.364 -6.174 2.364 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.620 -7.067 0.540 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.504 -5.467 1.312 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.718 -5.591 -0.450 1.00 0.00 H new ATOM 105 N CYS A 10 -0.938 -4.486 1.059 1.00 0.00 N ATOM 106 CA CYS A 10 0.510 -4.511 1.216 1.00 0.00 C ATOM 107 C CYS A 10 1.088 -5.905 0.939 1.00 0.00 C ATOM 108 O CYS A 10 0.872 -6.833 1.710 1.00 0.00 O ATOM 109 CB CYS A 10 0.785 -4.040 2.652 1.00 0.00 C ATOM 110 SG CYS A 10 2.474 -3.412 2.839 1.00 0.00 S ATOM 0 H CYS A 10 -1.415 -4.291 1.939 1.00 0.00 H new ATOM 0 HA CYS A 10 1.000 -3.858 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.074 -3.259 2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.626 -4.868 3.343 1.00 0.00 H new ATOM 0 HG CYS A 10 2.513 -2.555 3.816 1.00 0.00 H new ATOM 115 N ALA A 11 1.881 -6.054 -0.121 1.00 0.00 N ATOM 116 CA ALA A 11 2.596 -7.298 -0.430 1.00 0.00 C ATOM 117 C ALA A 11 3.676 -7.665 0.622 1.00 0.00 C ATOM 118 O ALA A 11 4.246 -8.758 0.585 1.00 0.00 O ATOM 119 CB ALA A 11 3.188 -7.149 -1.837 1.00 0.00 C ATOM 0 H ALA A 11 2.049 -5.309 -0.798 1.00 0.00 H new ATOM 0 HA ALA A 11 1.895 -8.132 -0.396 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.729 -8.057 -2.102 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.384 -6.983 -2.554 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.872 -6.301 -1.856 1.00 0.00 H new ATOM 125 N LEU A 12 3.954 -6.745 1.554 1.00 0.00 N ATOM 126 CA LEU A 12 4.986 -6.827 2.586 1.00 0.00 C ATOM 127 C LEU A 12 4.424 -7.438 3.884 1.00 0.00 C ATOM 128 O LEU A 12 4.982 -8.390 4.432 1.00 0.00 O ATOM 129 CB LEU A 12 5.503 -5.406 2.871 1.00 0.00 C ATOM 130 CG LEU A 12 6.096 -4.562 1.731 1.00 0.00 C ATOM 131 CD1 LEU A 12 7.368 -5.186 1.218 1.00 0.00 C ATOM 132 CD2 LEU A 12 5.228 -4.260 0.507 1.00 0.00 C ATOM 0 H LEU A 12 3.430 -5.871 1.608 1.00 0.00 H new ATOM 0 HA LEU A 12 5.794 -7.468 2.232 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.675 -4.839 3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.266 -5.488 3.645 1.00 0.00 H new ATOM 0 HG LEU A 12 6.232 -3.603 2.230 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.773 -4.575 0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.095 -5.248 2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.157 -6.187 0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.795 -3.656 -0.201 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.932 -5.195 0.031 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.338 -3.714 0.818 1.00 0.00 H new ATOM 144 N CYS A 13 3.310 -6.856 4.351 1.00 0.00 N ATOM 145 CA CYS A 13 2.643 -7.144 5.642 1.00 0.00 C ATOM 146 C CYS A 13 1.154 -7.581 5.580 1.00 0.00 C ATOM 147 O CYS A 13 0.557 -7.899 6.613 1.00 0.00 O ATOM 148 CB CYS A 13 2.868 -5.984 6.625 1.00 0.00 C ATOM 149 SG CYS A 13 1.936 -4.486 6.187 1.00 0.00 S ATOM 0 H CYS A 13 2.821 -6.136 3.818 1.00 0.00 H new ATOM 0 HA CYS A 13 3.132 -8.046 6.009 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.580 -6.304 7.627 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.931 -5.746 6.659 1.00 0.00 H new ATOM 0 HG CYS A 13 2.140 -4.199 4.936 1.00 0.00 H new ATOM 154 N LEU A 14 0.558 -7.642 4.383 1.00 0.00 N ATOM 155 CA LEU A 14 -0.836 -8.039 4.104 1.00 0.00 C ATOM 156 C LEU A 14 -1.929 -7.158 4.755 1.00 0.00 C ATOM 157 O LEU A 14 -3.056 -7.606 4.985 1.00 0.00 O ATOM 158 CB LEU A 14 -1.030 -9.561 4.285 1.00 0.00 C ATOM 159 CG LEU A 14 -0.033 -10.442 3.503 1.00 0.00 C ATOM 160 CD1 LEU A 14 -0.362 -11.917 3.739 1.00 0.00 C ATOM 161 CD2 LEU A 14 -0.064 -10.184 1.993 1.00 0.00 C ATOM 0 H LEU A 14 1.062 -7.402 3.529 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.000 -7.826 3.048 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.948 -9.799 5.346 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.042 -9.822 3.977 1.00 0.00 H new ATOM 0 HG LEU A 14 0.962 -10.188 3.869 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.342 -12.540 3.187 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.287 -12.141 4.803 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.376 -12.123 3.395 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.658 -10.833 1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.062 -10.393 1.609 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.190 -9.142 1.797 1.00 0.00 H new ATOM 173 N LYS A 15 -1.613 -5.882 5.008 1.00 0.00 N ATOM 174 CA LYS A 15 -2.534 -4.833 5.486 1.00 0.00 C ATOM 175 C LYS A 15 -3.275 -4.134 4.336 1.00 0.00 C ATOM 176 O LYS A 15 -2.663 -3.843 3.308 1.00 0.00 O ATOM 177 CB LYS A 15 -1.698 -3.828 6.281 1.00 0.00 C ATOM 178 CG LYS A 15 -2.541 -2.734 6.962 1.00 0.00 C ATOM 179 CD LYS A 15 -1.737 -1.872 7.947 1.00 0.00 C ATOM 180 CE LYS A 15 -1.322 -2.669 9.192 1.00 0.00 C ATOM 181 NZ LYS A 15 -0.693 -1.799 10.222 1.00 0.00 N ATOM 0 H LYS A 15 -0.664 -5.532 4.880 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.308 -5.284 6.108 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.127 -4.362 7.041 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.977 -3.357 5.613 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.975 -2.090 6.197 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.370 -3.202 7.493 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.848 -1.485 7.450 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.334 -1.011 8.248 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.197 -3.161 9.617 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.623 -3.455 8.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.427 -2.374 11.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.156 -1.349 9.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.368 -1.065 10.516 1.00 0.00 H new ATOM 195 N LYS A 16 -4.567 -3.831 4.514 1.00 0.00 N ATOM 196 CA LYS A 16 -5.440 -3.199 3.500 1.00 0.00 C ATOM 197 C LYS A 16 -5.523 -1.666 3.638 1.00 0.00 C ATOM 198 O LYS A 16 -5.518 -1.134 4.749 1.00 0.00 O ATOM 199 CB LYS A 16 -6.817 -3.886 3.529 1.00 0.00 C ATOM 200 CG LYS A 16 -7.735 -3.460 2.367 1.00 0.00 C ATOM 201 CD LYS A 16 -9.050 -4.253 2.332 1.00 0.00 C ATOM 202 CE LYS A 16 -8.839 -5.694 1.847 1.00 0.00 C ATOM 203 NZ LYS A 16 -10.107 -6.468 1.894 1.00 0.00 N ATOM 0 H LYS A 16 -5.054 -4.022 5.390 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.995 -3.349 2.516 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.677 -4.966 3.495 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.309 -3.658 4.474 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.958 -2.397 2.456 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.207 -3.597 1.423 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.492 -4.267 3.328 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.760 -3.750 1.675 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.453 -5.685 0.828 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.088 -6.183 2.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.934 -7.438 1.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.461 -6.496 2.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.814 -6.013 1.283 1.00 0.00 H new ATOM 217 N PHE A 17 -5.639 -0.978 2.500 1.00 0.00 N ATOM 218 CA PHE A 17 -5.652 0.481 2.336 1.00 0.00 C ATOM 219 C PHE A 17 -6.750 0.962 1.372 1.00 0.00 C ATOM 220 O PHE A 17 -7.158 0.255 0.446 1.00 0.00 O ATOM 221 CB PHE A 17 -4.277 0.950 1.829 1.00 0.00 C ATOM 222 CG PHE A 17 -3.168 0.763 2.840 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.433 -0.438 2.871 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.912 1.768 3.793 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.467 -0.642 3.868 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.943 1.562 4.788 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.233 0.351 4.834 1.00 0.00 C ATOM 0 H PHE A 17 -5.733 -1.458 1.605 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.870 0.916 3.312 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.027 0.402 0.921 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.338 2.004 1.559 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.613 -1.201 2.128 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.461 2.697 3.758 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.903 -1.563 3.893 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.744 2.334 5.517 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.505 0.183 5.614 1.00 0.00 H new ATOM 237 N VAL A 18 -7.183 2.212 1.570 1.00 0.00 N ATOM 238 CA VAL A 18 -8.238 2.897 0.796 1.00 0.00 C ATOM 239 C VAL A 18 -7.828 3.241 -0.649 1.00 0.00 C ATOM 240 O VAL A 18 -8.685 3.351 -1.527 1.00 0.00 O ATOM 241 CB VAL A 18 -8.689 4.150 1.585 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.588 5.208 1.737 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.913 4.848 0.988 1.00 0.00 C ATOM 0 H VAL A 18 -6.795 2.804 2.304 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.074 2.207 0.680 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.944 3.740 2.562 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.975 6.057 2.300 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.740 4.777 2.268 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.266 5.543 0.751 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.169 5.716 1.595 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.688 5.170 -0.029 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.755 4.156 0.972 1.00 0.00 H new ATOM 253 N SER A 19 -6.526 3.395 -0.913 1.00 0.00 N ATOM 254 CA SER A 19 -5.964 3.799 -2.212 1.00 0.00 C ATOM 255 C SER A 19 -4.557 3.230 -2.416 1.00 0.00 C ATOM 256 O SER A 19 -3.819 3.007 -1.451 1.00 0.00 O ATOM 257 CB SER A 19 -5.948 5.332 -2.296 1.00 0.00 C ATOM 258 OG SER A 19 -5.272 5.790 -3.456 1.00 0.00 O ATOM 0 H SER A 19 -5.808 3.237 -0.206 1.00 0.00 H new ATOM 0 HA SER A 19 -6.591 3.396 -3.007 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.972 5.706 -2.301 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.464 5.739 -1.409 1.00 0.00 H new ATOM 0 HG SER A 19 -5.284 6.770 -3.476 1.00 0.00 H new ATOM 264 N SER A 20 -4.155 3.042 -3.675 1.00 0.00 N ATOM 265 CA SER A 20 -2.795 2.639 -4.052 1.00 0.00 C ATOM 266 C SER A 20 -1.742 3.660 -3.606 1.00 0.00 C ATOM 267 O SER A 20 -0.657 3.263 -3.195 1.00 0.00 O ATOM 268 CB SER A 20 -2.709 2.418 -5.566 1.00 0.00 C ATOM 269 OG SER A 20 -3.126 3.576 -6.273 1.00 0.00 O ATOM 0 H SER A 20 -4.774 3.167 -4.476 1.00 0.00 H new ATOM 0 HA SER A 20 -2.579 1.704 -3.535 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.685 2.167 -5.843 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.333 1.570 -5.849 1.00 0.00 H new ATOM 0 HG SER A 20 -3.061 3.412 -7.237 1.00 0.00 H new ATOM 275 N ILE A 21 -2.062 4.958 -3.584 1.00 0.00 N ATOM 276 CA ILE A 21 -1.169 6.019 -3.078 1.00 0.00 C ATOM 277 C ILE A 21 -0.923 5.847 -1.571 1.00 0.00 C ATOM 278 O ILE A 21 0.216 5.923 -1.104 1.00 0.00 O ATOM 279 CB ILE A 21 -1.753 7.414 -3.425 1.00 0.00 C ATOM 280 CG1 ILE A 21 -1.403 7.858 -4.865 1.00 0.00 C ATOM 281 CG2 ILE A 21 -1.256 8.515 -2.468 1.00 0.00 C ATOM 282 CD1 ILE A 21 -1.917 6.939 -5.982 1.00 0.00 C ATOM 0 H ILE A 21 -2.958 5.311 -3.920 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.199 5.938 -3.568 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.832 7.295 -3.324 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.806 8.858 -5.027 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.319 7.933 -4.950 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.694 9.471 -2.754 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.552 8.271 -1.448 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.170 8.582 -2.524 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.618 7.341 -6.950 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.494 5.942 -5.856 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.004 6.881 -5.934 1.00 0.00 H new ATOM 294 N ARG A 22 -1.991 5.565 -0.813 1.00 0.00 N ATOM 295 CA ARG A 22 -1.953 5.384 0.649 1.00 0.00 C ATOM 296 C ARG A 22 -1.143 4.139 1.028 1.00 0.00 C ATOM 297 O ARG A 22 -0.381 4.174 1.994 1.00 0.00 O ATOM 298 CB ARG A 22 -3.393 5.324 1.192 1.00 0.00 C ATOM 299 CG ARG A 22 -4.203 6.610 0.929 1.00 0.00 C ATOM 300 CD ARG A 22 -3.852 7.748 1.888 1.00 0.00 C ATOM 301 NE ARG A 22 -4.565 8.994 1.532 1.00 0.00 N ATOM 302 CZ ARG A 22 -5.738 9.407 1.980 1.00 0.00 C ATOM 303 NH1 ARG A 22 -6.441 8.724 2.840 1.00 0.00 N ATOM 304 NH2 ARG A 22 -6.238 10.534 1.562 1.00 0.00 N ATOM 0 H ARG A 22 -2.926 5.453 -1.205 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.448 6.234 1.107 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.910 4.479 0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.361 5.137 2.265 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.028 6.939 -0.095 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.266 6.386 1.014 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.108 7.459 2.907 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.777 7.924 1.868 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.097 9.606 0.863 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.090 7.834 3.193 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.342 9.080 3.159 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.724 11.101 0.887 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.143 10.850 1.909 1.00 0.00 H new ATOM 318 N LEU A 23 -1.228 3.087 0.211 1.00 0.00 N ATOM 319 CA LEU A 23 -0.380 1.903 0.298 1.00 0.00 C ATOM 320 C LEU A 23 1.084 2.208 -0.078 1.00 0.00 C ATOM 321 O LEU A 23 1.987 1.859 0.678 1.00 0.00 O ATOM 322 CB LEU A 23 -1.003 0.800 -0.580 1.00 0.00 C ATOM 323 CG LEU A 23 -0.085 -0.407 -0.821 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.361 -1.085 0.473 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.798 -1.439 -1.690 1.00 0.00 C ATOM 0 H LEU A 23 -1.907 3.037 -0.548 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.337 1.556 1.330 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.924 0.454 -0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.279 1.230 -1.543 1.00 0.00 H new ATOM 0 HG LEU A 23 0.804 -0.023 -1.321 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.007 -1.930 0.237 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.908 -0.371 1.088 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.514 -1.438 1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.140 -2.292 -1.856 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.705 -1.773 -1.187 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.059 -0.990 -2.648 1.00 0.00 H new ATOM 337 N ARG A 24 1.344 2.878 -1.209 1.00 0.00 N ATOM 338 CA ARG A 24 2.710 3.162 -1.700 1.00 0.00 C ATOM 339 C ARG A 24 3.549 3.865 -0.642 1.00 0.00 C ATOM 340 O ARG A 24 4.620 3.381 -0.278 1.00 0.00 O ATOM 341 CB ARG A 24 2.643 4.020 -2.974 1.00 0.00 C ATOM 342 CG ARG A 24 2.346 3.174 -4.222 1.00 0.00 C ATOM 343 CD ARG A 24 1.911 4.059 -5.395 1.00 0.00 C ATOM 344 NE ARG A 24 1.556 3.250 -6.578 1.00 0.00 N ATOM 345 CZ ARG A 24 1.067 3.698 -7.721 1.00 0.00 C ATOM 346 NH1 ARG A 24 0.862 4.966 -7.940 1.00 0.00 N ATOM 347 NH2 ARG A 24 0.770 2.868 -8.681 1.00 0.00 N ATOM 0 H ARG A 24 0.611 3.243 -1.817 1.00 0.00 H new ATOM 0 HA ARG A 24 3.189 2.210 -1.928 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.870 4.780 -2.859 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.589 4.545 -3.108 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.234 2.606 -4.500 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.562 2.451 -3.997 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.056 4.666 -5.097 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.716 4.747 -5.651 1.00 0.00 H new ATOM 0 HE ARG A 24 1.703 2.243 -6.506 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.081 5.650 -7.216 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.483 5.274 -8.835 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.915 1.867 -8.552 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.393 3.220 -9.561 1.00 0.00 H new ATOM 361 N SER A 25 3.023 4.959 -0.096 1.00 0.00 N ATOM 362 CA SER A 25 3.684 5.757 0.941 1.00 0.00 C ATOM 363 C SER A 25 3.873 4.997 2.262 1.00 0.00 C ATOM 364 O SER A 25 4.903 5.173 2.915 1.00 0.00 O ATOM 365 CB SER A 25 2.870 7.035 1.155 1.00 0.00 C ATOM 366 OG SER A 25 3.038 7.902 0.044 1.00 0.00 O ATOM 0 H SER A 25 2.109 5.325 -0.365 1.00 0.00 H new ATOM 0 HA SER A 25 4.691 5.996 0.598 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.816 6.789 1.280 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.192 7.534 2.069 1.00 0.00 H new ATOM 0 HG SER A 25 2.514 8.718 0.184 1.00 0.00 H new ATOM 372 N HIS A 26 2.957 4.087 2.626 1.00 0.00 N ATOM 373 CA HIS A 26 3.138 3.171 3.762 1.00 0.00 C ATOM 374 C HIS A 26 4.367 2.268 3.577 1.00 0.00 C ATOM 375 O HIS A 26 5.130 2.089 4.527 1.00 0.00 O ATOM 376 CB HIS A 26 1.858 2.343 3.987 1.00 0.00 C ATOM 377 CG HIS A 26 2.069 1.047 4.740 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.007 0.878 6.104 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.345 -0.179 4.195 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.223 -0.417 6.380 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.426 -1.124 5.244 1.00 0.00 N ATOM 0 H HIS A 26 2.068 3.965 2.140 1.00 0.00 H new ATOM 0 HA HIS A 26 3.322 3.770 4.654 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.138 2.952 4.534 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.413 2.116 3.018 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.827 1.612 6.789 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.478 -0.388 3.144 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.233 -0.838 7.374 1.00 0.00 H new ATOM 389 N ILE A 27 4.614 1.733 2.374 1.00 0.00 N ATOM 390 CA ILE A 27 5.780 0.863 2.144 1.00 0.00 C ATOM 391 C ILE A 27 7.084 1.639 2.352 1.00 0.00 C ATOM 392 O ILE A 27 8.000 1.132 2.997 1.00 0.00 O ATOM 393 CB ILE A 27 5.750 0.154 0.768 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.428 -0.597 0.502 1.00 0.00 C ATOM 395 CG2 ILE A 27 6.917 -0.836 0.681 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.245 -0.917 -0.985 1.00 0.00 C ATOM 0 H ILE A 27 4.030 1.884 1.551 1.00 0.00 H new ATOM 0 HA ILE A 27 5.730 0.067 2.887 1.00 0.00 H new ATOM 0 HB ILE A 27 5.837 0.931 0.008 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.414 -1.523 1.077 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.590 0.008 0.850 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.898 -1.337 -0.287 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.859 -0.299 0.793 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.825 -1.577 1.475 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.303 -1.446 -1.130 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.233 0.010 -1.558 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.069 -1.544 -1.326 1.00 0.00 H new ATOM 408 N ARG A 28 7.166 2.887 1.880 1.00 0.00 N ATOM 409 CA ARG A 28 8.374 3.715 2.043 1.00 0.00 C ATOM 410 C ARG A 28 8.645 4.060 3.511 1.00 0.00 C ATOM 411 O ARG A 28 9.790 4.011 3.956 1.00 0.00 O ATOM 412 CB ARG A 28 8.256 5.018 1.236 1.00 0.00 C ATOM 413 CG ARG A 28 7.778 4.871 -0.218 1.00 0.00 C ATOM 414 CD ARG A 28 8.631 3.939 -1.085 1.00 0.00 C ATOM 415 NE ARG A 28 9.938 4.548 -1.408 1.00 0.00 N ATOM 416 CZ ARG A 28 10.208 5.396 -2.385 1.00 0.00 C ATOM 417 NH1 ARG A 28 9.318 5.776 -3.257 1.00 0.00 N ATOM 418 NH2 ARG A 28 11.406 5.888 -2.493 1.00 0.00 N ATOM 0 H ARG A 28 6.408 3.351 1.379 1.00 0.00 H new ATOM 0 HA ARG A 28 9.209 3.122 1.669 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.569 5.684 1.758 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.230 5.507 1.229 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.753 4.501 -0.213 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.759 5.858 -0.681 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.787 2.995 -0.562 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.098 3.708 -2.007 1.00 0.00 H new ATOM 0 HE ARG A 28 10.720 4.284 -0.809 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.365 5.416 -3.203 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.574 6.433 -3.994 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.130 5.619 -1.827 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.622 6.543 -3.244 1.00 0.00 H new ATOM 432 N GLU A 29 7.599 4.387 4.266 1.00 0.00 N ATOM 433 CA GLU A 29 7.659 4.838 5.646 1.00 0.00 C ATOM 434 C GLU A 29 7.869 3.691 6.653 1.00 0.00 C ATOM 435 O GLU A 29 8.606 3.861 7.627 1.00 0.00 O ATOM 436 CB GLU A 29 6.318 5.550 5.836 1.00 0.00 C ATOM 437 CG GLU A 29 5.974 5.975 7.252 1.00 0.00 C ATOM 438 CD GLU A 29 6.948 6.998 7.878 1.00 0.00 C ATOM 439 OE1 GLU A 29 7.555 7.819 7.149 1.00 0.00 O ATOM 440 OE2 GLU A 29 7.090 7.008 9.126 1.00 0.00 O ATOM 0 H GLU A 29 6.644 4.341 3.912 1.00 0.00 H new ATOM 0 HA GLU A 29 8.516 5.485 5.835 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.309 6.436 5.202 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.528 4.892 5.475 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.971 6.402 7.254 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.945 5.088 7.885 1.00 0.00 H new ATOM 447 N VAL A 30 7.242 2.530 6.423 1.00 0.00 N ATOM 448 CA VAL A 30 7.189 1.410 7.384 1.00 0.00 C ATOM 449 C VAL A 30 8.097 0.244 6.992 1.00 0.00 C ATOM 450 O VAL A 30 8.686 -0.391 7.869 1.00 0.00 O ATOM 451 CB VAL A 30 5.730 0.935 7.589 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.609 -0.143 8.676 1.00 0.00 C ATOM 453 CG2 VAL A 30 4.819 2.101 8.005 1.00 0.00 C ATOM 0 H VAL A 30 6.748 2.335 5.552 1.00 0.00 H new ATOM 0 HA VAL A 30 7.571 1.790 8.331 1.00 0.00 H new ATOM 0 HB VAL A 30 5.422 0.522 6.628 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.565 -0.440 8.779 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.208 -1.010 8.397 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.968 0.255 9.625 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.801 1.736 8.142 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.180 2.529 8.940 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.829 2.866 7.228 1.00 0.00 H new ATOM 463 N HIS A 31 8.255 -0.024 5.692 1.00 0.00 N ATOM 464 CA HIS A 31 9.059 -1.147 5.186 1.00 0.00 C ATOM 465 C HIS A 31 10.391 -0.706 4.547 1.00 0.00 C ATOM 466 O HIS A 31 11.288 -1.535 4.376 1.00 0.00 O ATOM 467 CB HIS A 31 8.200 -2.003 4.242 1.00 0.00 C ATOM 468 CG HIS A 31 6.925 -2.513 4.873 1.00 0.00 C ATOM 469 ND1 HIS A 31 6.826 -3.290 6.003 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.652 -2.330 4.406 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.532 -3.575 6.213 1.00 0.00 C ATOM 472 NE2 HIS A 31 4.758 -3.010 5.256 1.00 0.00 N ATOM 0 H HIS A 31 7.827 0.535 4.954 1.00 0.00 H new ATOM 0 HA HIS A 31 9.359 -1.759 6.037 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.948 -1.414 3.360 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.790 -2.853 3.899 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.378 -1.759 3.531 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.159 -4.172 7.032 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.743 -3.065 5.169 1.00 0.00 H new ATOM 480 N GLY A 32 10.555 0.586 4.222 1.00 0.00 N ATOM 481 CA GLY A 32 11.813 1.162 3.726 1.00 0.00 C ATOM 482 C GLY A 32 12.315 0.573 2.400 1.00 0.00 C ATOM 483 O GLY A 32 13.525 0.485 2.185 1.00 0.00 O ATOM 0 H GLY A 32 9.803 1.271 4.298 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.680 2.237 3.602 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.584 1.022 4.484 1.00 0.00 H new