USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=8 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 148:sc= 2.12 USER MOD Set 1.2: A 13 CYS SG : rot -46:sc= 1.03 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.0804 K(o=1.9,f=-3.7) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -1.3 K(o=1.9,f=-3.4) 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= 0.0385 USER MOD Single : A 20 SER OG : rot 180:sc= 0.383 USER MOD Single : A 25 SER OG : rot 81:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 68 N TYR A 8 -6.693 -1.581 -1.472 1.00 0.00 N ATOM 69 CA TYR A 8 -5.465 -2.227 -1.961 1.00 0.00 C ATOM 70 C TYR A 8 -4.651 -2.782 -0.781 1.00 0.00 C ATOM 71 O TYR A 8 -4.759 -2.255 0.325 1.00 0.00 O ATOM 72 CB TYR A 8 -4.642 -1.210 -2.770 1.00 0.00 C ATOM 73 CG TYR A 8 -5.387 -0.526 -3.905 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.208 0.588 -3.639 1.00 0.00 C ATOM 75 CD2 TYR A 8 -5.251 -0.998 -5.225 1.00 0.00 C ATOM 76 CE1 TYR A 8 -6.895 1.228 -4.687 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.935 -0.357 -6.279 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.760 0.757 -6.012 1.00 0.00 C ATOM 79 OH TYR A 8 -7.425 1.384 -7.020 1.00 0.00 O ATOM 0 HA TYR A 8 -5.725 -3.063 -2.610 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.270 -0.445 -2.089 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.772 -1.719 -3.184 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.310 0.952 -2.627 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.622 -1.852 -5.430 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.526 2.080 -4.478 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.827 -0.719 -7.291 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.226 0.939 -7.870 1.00 0.00 H new ATOM 89 N VAL A 9 -3.841 -3.830 -0.979 1.00 0.00 N ATOM 90 CA VAL A 9 -3.165 -4.551 0.122 1.00 0.00 C ATOM 91 C VAL A 9 -1.639 -4.599 -0.042 1.00 0.00 C ATOM 92 O VAL A 9 -1.129 -4.827 -1.143 1.00 0.00 O ATOM 93 CB VAL A 9 -3.748 -5.970 0.307 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.151 -6.660 1.539 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.269 -5.956 0.513 1.00 0.00 C ATOM 0 H VAL A 9 -3.632 -4.206 -1.904 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.363 -3.978 1.028 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.497 -6.505 -0.609 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.581 -7.656 1.642 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.070 -6.741 1.422 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.377 -6.073 2.430 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.629 -6.977 0.638 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.510 -5.375 1.403 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.750 -5.506 -0.356 1.00 0.00 H new ATOM 105 N CYS A 10 -0.921 -4.430 1.072 1.00 0.00 N ATOM 106 CA CYS A 10 0.530 -4.559 1.188 1.00 0.00 C ATOM 107 C CYS A 10 1.011 -5.974 0.831 1.00 0.00 C ATOM 108 O CYS A 10 0.627 -6.958 1.463 1.00 0.00 O ATOM 109 CB CYS A 10 0.911 -4.141 2.612 1.00 0.00 C ATOM 110 SG CYS A 10 2.717 -4.102 2.812 1.00 0.00 S ATOM 0 H CYS A 10 -1.360 -4.188 1.960 1.00 0.00 H new ATOM 0 HA CYS A 10 1.031 -3.909 0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.495 -3.157 2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.476 -4.837 3.329 1.00 0.00 H new ATOM 0 HG CYS A 10 3.039 -3.177 3.667 1.00 0.00 H new ATOM 115 N ALA A 11 1.893 -6.078 -0.164 1.00 0.00 N ATOM 116 CA ALA A 11 2.502 -7.347 -0.568 1.00 0.00 C ATOM 117 C ALA A 11 3.545 -7.870 0.448 1.00 0.00 C ATOM 118 O ALA A 11 4.054 -8.984 0.289 1.00 0.00 O ATOM 119 CB ALA A 11 3.087 -7.166 -1.976 1.00 0.00 C ATOM 0 H ALA A 11 2.207 -5.280 -0.716 1.00 0.00 H new ATOM 0 HA ALA A 11 1.736 -8.122 -0.587 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.548 -8.099 -2.301 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.291 -6.894 -2.669 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.839 -6.377 -1.959 1.00 0.00 H new ATOM 125 N LEU A 12 3.872 -7.078 1.480 1.00 0.00 N ATOM 126 CA LEU A 12 4.912 -7.367 2.468 1.00 0.00 C ATOM 127 C LEU A 12 4.312 -7.799 3.817 1.00 0.00 C ATOM 128 O LEU A 12 4.698 -8.841 4.354 1.00 0.00 O ATOM 129 CB LEU A 12 5.825 -6.137 2.648 1.00 0.00 C ATOM 130 CG LEU A 12 6.567 -5.621 1.397 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.715 -4.810 0.410 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.663 -4.675 1.867 1.00 0.00 C ATOM 0 H LEU A 12 3.401 -6.190 1.652 1.00 0.00 H new ATOM 0 HA LEU A 12 5.506 -8.201 2.096 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.219 -5.321 3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.569 -6.377 3.407 1.00 0.00 H new ATOM 0 HG LEU A 12 6.913 -6.513 0.875 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.333 -4.496 -0.431 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.893 -5.427 0.047 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.314 -3.930 0.913 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.208 -4.292 1.004 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.217 -3.844 2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.351 -5.211 2.521 1.00 0.00 H new ATOM 144 N CYS A 13 3.364 -7.007 4.339 1.00 0.00 N ATOM 145 CA CYS A 13 2.679 -7.242 5.631 1.00 0.00 C ATOM 146 C CYS A 13 1.157 -7.553 5.562 1.00 0.00 C ATOM 147 O CYS A 13 0.524 -7.769 6.601 1.00 0.00 O ATOM 148 CB CYS A 13 3.044 -6.154 6.654 1.00 0.00 C ATOM 149 SG CYS A 13 2.267 -4.552 6.313 1.00 0.00 S ATOM 0 H CYS A 13 3.040 -6.163 3.867 1.00 0.00 H new ATOM 0 HA CYS A 13 3.076 -8.192 5.989 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.749 -6.488 7.649 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.127 -6.028 6.668 1.00 0.00 H new ATOM 0 HG CYS A 13 2.392 -4.269 5.050 1.00 0.00 H new ATOM 154 N LEU A 14 0.575 -7.640 4.359 1.00 0.00 N ATOM 155 CA LEU A 14 -0.815 -8.064 4.093 1.00 0.00 C ATOM 156 C LEU A 14 -1.901 -7.180 4.758 1.00 0.00 C ATOM 157 O LEU A 14 -3.005 -7.636 5.064 1.00 0.00 O ATOM 158 CB LEU A 14 -0.979 -9.591 4.311 1.00 0.00 C ATOM 159 CG LEU A 14 -0.322 -10.541 3.284 1.00 0.00 C ATOM 160 CD1 LEU A 14 -0.902 -10.371 1.877 1.00 0.00 C ATOM 161 CD2 LEU A 14 1.203 -10.436 3.192 1.00 0.00 C ATOM 0 H LEU A 14 1.079 -7.407 3.503 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.005 -7.884 3.035 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.579 -9.834 5.295 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.046 -9.813 4.337 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.561 -11.530 3.675 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.407 -11.061 1.194 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.971 -10.584 1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.742 -9.347 1.539 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.572 -11.140 2.446 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.481 -9.422 2.903 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.643 -10.671 4.161 1.00 0.00 H new ATOM 173 N LYS A 15 -1.595 -5.889 4.946 1.00 0.00 N ATOM 174 CA LYS A 15 -2.484 -4.841 5.485 1.00 0.00 C ATOM 175 C LYS A 15 -3.199 -4.058 4.373 1.00 0.00 C ATOM 176 O LYS A 15 -2.580 -3.753 3.353 1.00 0.00 O ATOM 177 CB LYS A 15 -1.618 -3.915 6.342 1.00 0.00 C ATOM 178 CG LYS A 15 -2.429 -2.868 7.124 1.00 0.00 C ATOM 179 CD LYS A 15 -1.585 -2.102 8.155 1.00 0.00 C ATOM 180 CE LYS A 15 -1.158 -2.999 9.327 1.00 0.00 C ATOM 181 NZ LYS A 15 -0.446 -2.229 10.380 1.00 0.00 N ATOM 0 H LYS A 15 -0.671 -5.524 4.715 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.275 -5.297 6.080 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.042 -4.517 7.045 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.902 -3.403 5.700 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.868 -2.158 6.423 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.255 -3.363 7.635 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.699 -1.695 7.668 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.157 -1.256 8.535 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.038 -3.477 9.758 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.511 -3.795 8.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.174 -2.869 11.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.407 -1.793 9.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.072 -1.485 10.750 1.00 0.00 H new ATOM 195 N LYS A 16 -4.479 -3.716 4.568 1.00 0.00 N ATOM 196 CA LYS A 16 -5.328 -3.024 3.573 1.00 0.00 C ATOM 197 C LYS A 16 -5.320 -1.494 3.725 1.00 0.00 C ATOM 198 O LYS A 16 -5.241 -0.972 4.838 1.00 0.00 O ATOM 199 CB LYS A 16 -6.752 -3.609 3.613 1.00 0.00 C ATOM 200 CG LYS A 16 -7.562 -3.292 2.343 1.00 0.00 C ATOM 201 CD LYS A 16 -8.945 -3.954 2.395 1.00 0.00 C ATOM 202 CE LYS A 16 -9.586 -3.969 1.002 1.00 0.00 C ATOM 203 NZ LYS A 16 -10.961 -4.536 1.033 1.00 0.00 N ATOM 0 H LYS A 16 -4.970 -3.914 5.440 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.900 -3.206 2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.693 -4.690 3.740 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.278 -3.214 4.482 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.675 -2.213 2.239 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.020 -3.642 1.465 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.853 -4.973 2.770 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.587 -3.415 3.091 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.620 -2.954 0.607 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.966 -4.555 0.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.361 -4.529 0.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.926 -5.513 1.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.559 -3.962 1.661 1.00 0.00 H new ATOM 217 N PHE A 17 -5.445 -0.795 2.597 1.00 0.00 N ATOM 218 CA PHE A 17 -5.383 0.667 2.451 1.00 0.00 C ATOM 219 C PHE A 17 -6.463 1.211 1.502 1.00 0.00 C ATOM 220 O PHE A 17 -6.863 0.551 0.541 1.00 0.00 O ATOM 221 CB PHE A 17 -3.981 1.070 1.964 1.00 0.00 C ATOM 222 CG PHE A 17 -2.914 0.800 3.001 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.729 1.712 4.057 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.185 -0.406 2.978 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.856 1.401 5.111 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.309 -0.713 4.031 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.163 0.179 5.106 1.00 0.00 C ATOM 0 H PHE A 17 -5.602 -1.260 1.703 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.578 1.110 3.428 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.744 0.523 1.051 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.978 2.130 1.710 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.260 2.653 4.056 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.300 -1.092 2.152 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.717 2.099 5.923 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.747 -1.635 4.015 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.515 -0.076 5.932 1.00 0.00 H new ATOM 237 N VAL A 18 -6.905 2.446 1.762 1.00 0.00 N ATOM 238 CA VAL A 18 -7.995 3.146 1.047 1.00 0.00 C ATOM 239 C VAL A 18 -7.680 3.465 -0.425 1.00 0.00 C ATOM 240 O VAL A 18 -8.587 3.548 -1.254 1.00 0.00 O ATOM 241 CB VAL A 18 -8.368 4.423 1.840 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.214 5.431 1.955 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.580 5.166 1.272 1.00 0.00 C ATOM 0 H VAL A 18 -6.501 3.015 2.506 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.846 2.467 1.000 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.613 4.035 2.829 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.546 6.301 2.522 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.372 4.964 2.466 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.904 5.745 0.958 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.782 6.049 1.878 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.372 5.470 0.246 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.449 4.509 1.287 1.00 0.00 H new ATOM 253 N SER A 19 -6.398 3.627 -0.765 1.00 0.00 N ATOM 254 CA SER A 19 -5.912 4.011 -2.097 1.00 0.00 C ATOM 255 C SER A 19 -4.550 3.377 -2.382 1.00 0.00 C ATOM 256 O SER A 19 -3.753 3.160 -1.464 1.00 0.00 O ATOM 257 CB SER A 19 -5.826 5.541 -2.183 1.00 0.00 C ATOM 258 OG SER A 19 -5.149 5.960 -3.358 1.00 0.00 O ATOM 0 H SER A 19 -5.640 3.490 -0.096 1.00 0.00 H new ATOM 0 HA SER A 19 -6.611 3.647 -2.850 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.831 5.964 -2.171 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.307 5.927 -1.306 1.00 0.00 H new ATOM 0 HG SER A 19 -5.113 6.939 -3.383 1.00 0.00 H new ATOM 264 N SER A 20 -4.246 3.127 -3.658 1.00 0.00 N ATOM 265 CA SER A 20 -2.943 2.609 -4.084 1.00 0.00 C ATOM 266 C SER A 20 -1.804 3.603 -3.799 1.00 0.00 C ATOM 267 O SER A 20 -0.655 3.197 -3.635 1.00 0.00 O ATOM 268 CB SER A 20 -2.988 2.198 -5.559 1.00 0.00 C ATOM 269 OG SER A 20 -3.073 3.333 -6.409 1.00 0.00 O ATOM 0 H SER A 20 -4.898 3.279 -4.427 1.00 0.00 H new ATOM 0 HA SER A 20 -2.726 1.720 -3.492 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.096 1.622 -5.806 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.845 1.547 -5.731 1.00 0.00 H new ATOM 0 HG SER A 20 -3.098 3.040 -7.344 1.00 0.00 H new ATOM 275 N ILE A 21 -2.098 4.903 -3.671 1.00 0.00 N ATOM 276 CA ILE A 21 -1.137 5.929 -3.228 1.00 0.00 C ATOM 277 C ILE A 21 -0.786 5.761 -1.744 1.00 0.00 C ATOM 278 O ILE A 21 0.374 5.900 -1.352 1.00 0.00 O ATOM 279 CB ILE A 21 -1.711 7.341 -3.509 1.00 0.00 C ATOM 280 CG1 ILE A 21 -1.971 7.596 -5.013 1.00 0.00 C ATOM 281 CG2 ILE A 21 -0.803 8.437 -2.922 1.00 0.00 C ATOM 282 CD1 ILE A 21 -0.737 7.533 -5.925 1.00 0.00 C ATOM 0 H ILE A 21 -3.023 5.280 -3.875 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.213 5.806 -3.793 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.679 7.383 -3.009 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.698 6.864 -5.366 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.430 8.579 -5.121 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.231 9.417 -3.135 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.722 8.303 -1.843 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.187 8.368 -3.372 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.036 7.727 -6.955 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.013 8.284 -5.610 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.285 6.543 -5.858 1.00 0.00 H new ATOM 294 N ARG A 22 -1.769 5.430 -0.903 1.00 0.00 N ATOM 295 CA ARG A 22 -1.575 5.192 0.540 1.00 0.00 C ATOM 296 C ARG A 22 -0.886 3.853 0.803 1.00 0.00 C ATOM 297 O ARG A 22 -0.058 3.770 1.705 1.00 0.00 O ATOM 298 CB ARG A 22 -2.918 5.343 1.276 1.00 0.00 C ATOM 299 CG ARG A 22 -3.612 6.708 1.062 1.00 0.00 C ATOM 300 CD ARG A 22 -2.958 7.916 1.746 1.00 0.00 C ATOM 301 NE ARG A 22 -1.659 8.319 1.159 1.00 0.00 N ATOM 302 CZ ARG A 22 -0.938 9.372 1.507 1.00 0.00 C ATOM 303 NH1 ARG A 22 -1.379 10.262 2.349 1.00 0.00 N ATOM 304 NH2 ARG A 22 0.257 9.559 1.021 1.00 0.00 N ATOM 0 H ARG A 22 -2.737 5.317 -1.204 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.898 5.946 0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.591 4.551 0.946 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.752 5.196 2.343 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.658 6.904 -0.009 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.640 6.629 1.416 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.644 8.762 1.697 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.811 7.686 2.801 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.285 7.729 0.416 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.306 10.159 2.761 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.797 11.063 2.596 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.650 8.888 0.361 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.799 10.377 1.300 1.00 0.00 H new ATOM 318 N LEU A 23 -1.121 2.856 -0.055 1.00 0.00 N ATOM 319 CA LEU A 23 -0.363 1.609 -0.086 1.00 0.00 C ATOM 320 C LEU A 23 1.105 1.880 -0.456 1.00 0.00 C ATOM 321 O LEU A 23 1.995 1.452 0.274 1.00 0.00 O ATOM 322 CB LEU A 23 -1.062 0.639 -1.057 1.00 0.00 C ATOM 323 CG LEU A 23 -0.214 -0.567 -1.486 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.278 -1.401 -0.310 1.00 0.00 C ATOM 325 CD2 LEU A 23 -1.028 -1.491 -2.390 1.00 0.00 C ATOM 0 H LEU A 23 -1.858 2.897 -0.759 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.341 1.144 0.900 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.976 0.274 -0.588 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.360 1.191 -1.948 1.00 0.00 H new ATOM 0 HG LEU A 23 0.649 -0.152 -2.006 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.871 -2.238 -0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.892 -0.782 0.343 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.577 -1.781 0.249 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.415 -2.342 -2.687 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.906 -1.847 -1.851 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.345 -0.944 -3.278 1.00 0.00 H new ATOM 337 N ARG A 24 1.379 2.643 -1.528 1.00 0.00 N ATOM 338 CA ARG A 24 2.759 3.021 -1.899 1.00 0.00 C ATOM 339 C ARG A 24 3.480 3.685 -0.731 1.00 0.00 C ATOM 340 O ARG A 24 4.562 3.258 -0.340 1.00 0.00 O ATOM 341 CB ARG A 24 2.763 4.000 -3.081 1.00 0.00 C ATOM 342 CG ARG A 24 2.567 3.316 -4.442 1.00 0.00 C ATOM 343 CD ARG A 24 2.481 4.383 -5.542 1.00 0.00 C ATOM 344 NE ARG A 24 2.106 3.817 -6.854 1.00 0.00 N ATOM 345 CZ ARG A 24 0.877 3.613 -7.299 1.00 0.00 C ATOM 346 NH1 ARG A 24 -0.157 3.730 -6.517 1.00 0.00 N ATOM 347 NH2 ARG A 24 0.662 3.285 -8.539 1.00 0.00 N ATOM 0 H ARG A 24 0.664 3.012 -2.155 1.00 0.00 H new ATOM 0 HA ARG A 24 3.274 2.101 -2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.972 4.736 -2.936 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.708 4.544 -3.089 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.396 2.637 -4.643 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.658 2.715 -4.432 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.750 5.138 -5.254 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.443 4.888 -5.630 1.00 0.00 H new ATOM 0 HE ARG A 24 2.870 3.558 -7.478 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.029 3.984 -5.537 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.095 3.568 -6.884 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.447 3.182 -9.183 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.291 3.131 -8.868 1.00 0.00 H new ATOM 361 N SER A 25 2.839 4.703 -0.166 1.00 0.00 N ATOM 362 CA SER A 25 3.378 5.539 0.909 1.00 0.00 C ATOM 363 C SER A 25 3.640 4.743 2.194 1.00 0.00 C ATOM 364 O SER A 25 4.703 4.899 2.793 1.00 0.00 O ATOM 365 CB SER A 25 2.378 6.666 1.191 1.00 0.00 C ATOM 366 OG SER A 25 2.211 7.531 0.077 1.00 0.00 O ATOM 0 H SER A 25 1.900 4.980 -0.451 1.00 0.00 H new ATOM 0 HA SER A 25 4.338 5.940 0.584 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.414 6.234 1.460 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.719 7.245 2.049 1.00 0.00 H new ATOM 0 HG SER A 25 1.586 7.127 -0.560 1.00 0.00 H new ATOM 372 N HIS A 26 2.744 3.817 2.562 1.00 0.00 N ATOM 373 CA HIS A 26 2.931 2.888 3.687 1.00 0.00 C ATOM 374 C HIS A 26 4.259 2.130 3.584 1.00 0.00 C ATOM 375 O HIS A 26 5.013 2.065 4.557 1.00 0.00 O ATOM 376 CB HIS A 26 1.759 1.891 3.730 1.00 0.00 C ATOM 377 CG HIS A 26 2.064 0.612 4.477 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.047 0.444 5.840 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.456 -0.580 3.926 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.375 -0.826 6.112 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.650 -1.507 4.972 1.00 0.00 N ATOM 0 H HIS A 26 1.855 3.690 2.079 1.00 0.00 H new ATOM 0 HA HIS A 26 2.956 3.472 4.607 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.901 2.375 4.196 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.470 1.643 2.709 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.823 1.163 6.528 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.593 -0.776 2.873 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.415 -1.250 7.104 1.00 0.00 H new ATOM 389 N ILE A 27 4.571 1.590 2.400 1.00 0.00 N ATOM 390 CA ILE A 27 5.800 0.817 2.187 1.00 0.00 C ATOM 391 C ILE A 27 7.028 1.689 2.463 1.00 0.00 C ATOM 392 O ILE A 27 7.973 1.231 3.102 1.00 0.00 O ATOM 393 CB ILE A 27 5.838 0.193 0.773 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.619 -0.710 0.484 1.00 0.00 C ATOM 395 CG2 ILE A 27 7.114 -0.644 0.602 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.464 -1.020 -1.009 1.00 0.00 C ATOM 0 H ILE A 27 3.985 1.675 1.570 1.00 0.00 H new ATOM 0 HA ILE A 27 5.813 -0.013 2.893 1.00 0.00 H new ATOM 0 HB ILE A 27 5.819 1.024 0.068 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.722 -1.643 1.038 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.714 -0.222 0.847 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.132 -1.080 -0.397 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.988 -0.007 0.736 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.129 -1.441 1.346 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.593 -1.658 -1.160 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.333 -0.090 -1.562 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.356 -1.533 -1.369 1.00 0.00 H new ATOM 408 N ARG A 28 7.012 2.962 2.060 1.00 0.00 N ATOM 409 CA ARG A 28 8.138 3.880 2.301 1.00 0.00 C ATOM 410 C ARG A 28 8.272 4.243 3.782 1.00 0.00 C ATOM 411 O ARG A 28 9.383 4.321 4.303 1.00 0.00 O ATOM 412 CB ARG A 28 7.996 5.169 1.480 1.00 0.00 C ATOM 413 CG ARG A 28 7.445 5.027 0.051 1.00 0.00 C ATOM 414 CD ARG A 28 8.177 3.989 -0.799 1.00 0.00 C ATOM 415 NE ARG A 28 7.588 3.866 -2.144 1.00 0.00 N ATOM 416 CZ ARG A 28 7.843 2.910 -3.017 1.00 0.00 C ATOM 417 NH1 ARG A 28 8.768 2.017 -2.812 1.00 0.00 N ATOM 418 NH2 ARG A 28 7.181 2.848 -4.136 1.00 0.00 N ATOM 0 H ARG A 28 6.229 3.386 1.562 1.00 0.00 H new ATOM 0 HA ARG A 28 9.037 3.350 1.987 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.345 5.850 2.028 1.00 0.00 H new ATOM 0 HB3 ARG A 28 8.976 5.643 1.420 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.390 4.758 0.105 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.502 5.995 -0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.227 4.267 -0.887 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.144 3.021 -0.298 1.00 0.00 H new ATOM 0 HE ARG A 28 6.922 4.586 -2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.321 2.043 -1.956 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.939 1.291 -3.508 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.461 3.541 -4.342 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.382 2.107 -4.807 1.00 0.00 H new ATOM 432 N GLU A 29 7.141 4.446 4.460 1.00 0.00 N ATOM 433 CA GLU A 29 7.079 4.846 5.870 1.00 0.00 C ATOM 434 C GLU A 29 7.589 3.760 6.827 1.00 0.00 C ATOM 435 O GLU A 29 8.289 4.091 7.788 1.00 0.00 O ATOM 436 CB GLU A 29 5.638 5.232 6.247 1.00 0.00 C ATOM 437 CG GLU A 29 5.249 6.611 5.707 1.00 0.00 C ATOM 438 CD GLU A 29 3.790 6.958 6.063 1.00 0.00 C ATOM 439 OE1 GLU A 29 3.540 7.451 7.191 1.00 0.00 O ATOM 440 OE2 GLU A 29 2.884 6.754 5.218 1.00 0.00 O ATOM 0 H GLU A 29 6.220 4.335 4.035 1.00 0.00 H new ATOM 0 HA GLU A 29 7.741 5.705 5.979 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.949 4.483 5.856 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.534 5.226 7.332 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.917 7.368 6.120 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.376 6.630 4.625 1.00 0.00 H new ATOM 447 N VAL A 30 7.261 2.480 6.583 1.00 0.00 N ATOM 448 CA VAL A 30 7.531 1.395 7.551 1.00 0.00 C ATOM 449 C VAL A 30 8.401 0.250 7.038 1.00 0.00 C ATOM 450 O VAL A 30 9.094 -0.384 7.835 1.00 0.00 O ATOM 451 CB VAL A 30 6.239 0.833 8.164 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.285 1.945 8.619 1.00 0.00 C ATOM 453 CG2 VAL A 30 5.455 -0.136 7.276 1.00 0.00 C ATOM 0 H VAL A 30 6.808 2.168 5.724 1.00 0.00 H new ATOM 0 HA VAL A 30 8.121 1.892 8.321 1.00 0.00 H new ATOM 0 HB VAL A 30 6.605 0.262 9.017 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.386 1.501 9.046 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.777 2.561 9.371 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.013 2.564 7.764 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.563 -0.472 7.804 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.163 0.369 6.355 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.080 -0.996 7.036 1.00 0.00 H new ATOM 463 N HIS A 31 8.395 -0.013 5.728 1.00 0.00 N ATOM 464 CA HIS A 31 9.242 -1.049 5.113 1.00 0.00 C ATOM 465 C HIS A 31 10.499 -0.452 4.446 1.00 0.00 C ATOM 466 O HIS A 31 11.436 -1.182 4.115 1.00 0.00 O ATOM 467 CB HIS A 31 8.414 -1.911 4.147 1.00 0.00 C ATOM 468 CG HIS A 31 7.185 -2.561 4.751 1.00 0.00 C ATOM 469 ND1 HIS A 31 7.154 -3.429 5.819 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.911 -2.499 4.259 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.895 -3.872 5.972 1.00 0.00 C ATOM 472 NE2 HIS A 31 5.076 -3.320 5.043 1.00 0.00 N ATOM 0 H HIS A 31 7.805 0.484 5.061 1.00 0.00 H new ATOM 0 HA HIS A 31 9.611 -1.701 5.905 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.101 -1.289 3.308 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.056 -2.693 3.742 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.952 -3.692 6.397 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.595 -1.915 3.407 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.579 -4.572 6.731 1.00 0.00 H new ATOM 480 N GLY A 32 10.544 0.878 4.287 1.00 0.00 N ATOM 481 CA GLY A 32 11.717 1.640 3.845 1.00 0.00 C ATOM 482 C GLY A 32 12.201 1.377 2.412 1.00 0.00 C ATOM 483 O GLY A 32 13.382 1.589 2.126 1.00 0.00 O ATOM 0 H GLY A 32 9.735 1.472 4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.490 2.702 3.940 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.540 1.428 4.528 1.00 0.00 H new