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 134:sc= 1.79 USER MOD Set 1.2: A 13 CYS SG : rot -42:sc= 1.33 USER MOD Set 1.3: A 26 HIS : no HE2:sc= -0.132 K(o=2.5,f=-3.1) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.473 K(o=2.5,f=-3.7) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 1.23 (180deg=1.02) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.00694 USER MOD Single : A 20 SER OG : rot 130:sc= 0.843 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N TYR A 8 -6.702 -1.786 -1.636 1.00 0.00 N ATOM 69 CA TYR A 8 -5.369 -2.242 -2.066 1.00 0.00 C ATOM 70 C TYR A 8 -4.603 -2.827 -0.876 1.00 0.00 C ATOM 71 O TYR A 8 -4.738 -2.315 0.232 1.00 0.00 O ATOM 72 CB TYR A 8 -4.593 -1.066 -2.675 1.00 0.00 C ATOM 73 CG TYR A 8 -5.252 -0.428 -3.885 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.305 0.493 -3.712 1.00 0.00 C ATOM 75 CD2 TYR A 8 -4.817 -0.760 -5.181 1.00 0.00 C ATOM 76 CE1 TYR A 8 -6.927 1.077 -4.831 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.431 -0.173 -6.303 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.489 0.747 -6.134 1.00 0.00 C ATOM 79 OH TYR A 8 -7.075 1.311 -7.225 1.00 0.00 O ATOM 0 HA TYR A 8 -5.482 -3.021 -2.820 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.456 -0.303 -1.909 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.600 -1.413 -2.960 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.636 0.751 -2.717 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.011 -1.466 -5.315 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.738 1.777 -4.695 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.092 -0.427 -7.296 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.648 0.971 -8.039 1.00 0.00 H new ATOM 89 N VAL A 9 -3.800 -3.877 -1.071 1.00 0.00 N ATOM 90 CA VAL A 9 -3.160 -4.621 0.031 1.00 0.00 C ATOM 91 C VAL A 9 -1.634 -4.668 -0.102 1.00 0.00 C ATOM 92 O VAL A 9 -1.104 -4.909 -1.189 1.00 0.00 O ATOM 93 CB VAL A 9 -3.751 -6.039 0.180 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.235 -6.720 1.454 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.284 -6.021 0.271 1.00 0.00 C ATOM 0 H VAL A 9 -3.572 -4.240 -1.997 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.382 -4.069 0.944 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.438 -6.585 -0.710 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.667 -7.717 1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.149 -6.798 1.411 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.522 -6.129 2.324 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.654 -7.041 0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.590 -5.434 1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.697 -5.575 -0.634 1.00 0.00 H new ATOM 105 N CYS A 10 -0.936 -4.476 1.021 1.00 0.00 N ATOM 106 CA CYS A 10 0.515 -4.564 1.140 1.00 0.00 C ATOM 107 C CYS A 10 1.024 -5.983 0.843 1.00 0.00 C ATOM 108 O CYS A 10 0.639 -6.948 1.502 1.00 0.00 O ATOM 109 CB CYS A 10 0.872 -4.079 2.551 1.00 0.00 C ATOM 110 SG CYS A 10 2.670 -3.933 2.780 1.00 0.00 S ATOM 0 H CYS A 10 -1.389 -4.246 1.906 1.00 0.00 H new ATOM 0 HA CYS A 10 1.010 -3.936 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.403 -3.112 2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.467 -4.773 3.287 1.00 0.00 H new ATOM 0 HG CYS A 10 2.944 -2.798 3.351 1.00 0.00 H new ATOM 115 N ALA A 11 1.931 -6.110 -0.127 1.00 0.00 N ATOM 116 CA ALA A 11 2.557 -7.386 -0.476 1.00 0.00 C ATOM 117 C ALA A 11 3.571 -7.876 0.585 1.00 0.00 C ATOM 118 O ALA A 11 4.094 -8.988 0.470 1.00 0.00 O ATOM 119 CB ALA A 11 3.186 -7.244 -1.870 1.00 0.00 C ATOM 0 H ALA A 11 2.253 -5.327 -0.695 1.00 0.00 H new ATOM 0 HA ALA A 11 1.793 -8.163 -0.496 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.660 -8.184 -2.153 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.411 -6.996 -2.595 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.934 -6.451 -1.853 1.00 0.00 H new ATOM 125 N LEU A 12 3.859 -7.055 1.606 1.00 0.00 N ATOM 126 CA LEU A 12 4.876 -7.303 2.627 1.00 0.00 C ATOM 127 C LEU A 12 4.247 -7.687 3.979 1.00 0.00 C ATOM 128 O LEU A 12 4.594 -8.727 4.542 1.00 0.00 O ATOM 129 CB LEU A 12 5.786 -6.069 2.772 1.00 0.00 C ATOM 130 CG LEU A 12 6.553 -5.621 1.511 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.736 -4.795 0.506 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.688 -4.710 1.959 1.00 0.00 C ATOM 0 H LEU A 12 3.370 -6.170 1.744 1.00 0.00 H new ATOM 0 HA LEU A 12 5.480 -8.152 2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.174 -5.234 3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.513 -6.273 3.558 1.00 0.00 H new ATOM 0 HG LEU A 12 6.862 -6.540 1.013 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.365 -4.530 -0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.886 -5.382 0.159 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.377 -3.886 0.989 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.251 -4.375 1.088 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.277 -3.845 2.479 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.350 -5.257 2.631 1.00 0.00 H new ATOM 144 N CYS A 13 3.315 -6.858 4.472 1.00 0.00 N ATOM 145 CA CYS A 13 2.600 -7.056 5.753 1.00 0.00 C ATOM 146 C CYS A 13 1.094 -7.421 5.652 1.00 0.00 C ATOM 147 O CYS A 13 0.441 -7.636 6.677 1.00 0.00 O ATOM 148 CB CYS A 13 2.891 -5.906 6.729 1.00 0.00 C ATOM 149 SG CYS A 13 2.084 -4.350 6.263 1.00 0.00 S ATOM 0 H CYS A 13 3.027 -6.010 3.984 1.00 0.00 H new ATOM 0 HA CYS A 13 3.020 -7.971 6.170 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.562 -6.194 7.727 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.968 -5.747 6.782 1.00 0.00 H new ATOM 0 HG CYS A 13 2.188 -4.175 4.979 1.00 0.00 H new ATOM 154 N LEU A 14 0.547 -7.547 4.433 1.00 0.00 N ATOM 155 CA LEU A 14 -0.828 -8.000 4.136 1.00 0.00 C ATOM 156 C LEU A 14 -1.954 -7.113 4.723 1.00 0.00 C ATOM 157 O LEU A 14 -3.104 -7.545 4.853 1.00 0.00 O ATOM 158 CB LEU A 14 -0.979 -9.522 4.401 1.00 0.00 C ATOM 159 CG LEU A 14 -0.288 -10.495 3.419 1.00 0.00 C ATOM 160 CD1 LEU A 14 -0.845 -10.382 1.996 1.00 0.00 C ATOM 161 CD2 LEU A 14 1.236 -10.365 3.350 1.00 0.00 C ATOM 0 H LEU A 14 1.072 -7.327 3.587 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.979 -7.856 3.066 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.597 -9.728 5.401 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.043 -9.756 4.412 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.518 -11.474 3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.326 -11.086 1.345 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.911 -10.612 2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.695 -9.368 1.626 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.631 -11.087 2.636 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.501 -9.357 3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.663 -10.558 4.334 1.00 0.00 H new ATOM 173 N LYS A 15 -1.649 -5.846 5.029 1.00 0.00 N ATOM 174 CA LYS A 15 -2.611 -4.803 5.433 1.00 0.00 C ATOM 175 C LYS A 15 -3.343 -4.185 4.233 1.00 0.00 C ATOM 176 O LYS A 15 -2.698 -3.861 3.237 1.00 0.00 O ATOM 177 CB LYS A 15 -1.841 -3.706 6.175 1.00 0.00 C ATOM 178 CG LYS A 15 -2.784 -2.592 6.641 1.00 0.00 C ATOM 179 CD LYS A 15 -2.105 -1.549 7.529 1.00 0.00 C ATOM 180 CE LYS A 15 -3.115 -0.482 7.971 1.00 0.00 C ATOM 181 NZ LYS A 15 -3.753 0.233 6.828 1.00 0.00 N ATOM 0 H LYS A 15 -0.689 -5.502 5.002 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.367 -5.262 6.070 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.327 -4.136 7.035 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.075 -3.289 5.521 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.205 -2.095 5.767 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.616 -3.036 7.187 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.672 -2.034 8.404 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.284 -1.079 6.987 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.891 -0.953 8.575 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.611 0.244 8.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.305 1.038 7.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.016 0.580 6.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.383 -0.419 6.318 1.00 0.00 H new ATOM 195 N LYS A 16 -4.652 -3.926 4.360 1.00 0.00 N ATOM 196 CA LYS A 16 -5.466 -3.196 3.368 1.00 0.00 C ATOM 197 C LYS A 16 -5.464 -1.666 3.572 1.00 0.00 C ATOM 198 O LYS A 16 -5.338 -1.167 4.695 1.00 0.00 O ATOM 199 CB LYS A 16 -6.878 -3.811 3.319 1.00 0.00 C ATOM 200 CG LYS A 16 -7.739 -3.226 2.185 1.00 0.00 C ATOM 201 CD LYS A 16 -9.049 -3.987 1.952 1.00 0.00 C ATOM 202 CE LYS A 16 -8.817 -5.312 1.211 1.00 0.00 C ATOM 203 NZ LYS A 16 -10.089 -5.856 0.671 1.00 0.00 N ATOM 0 H LYS A 16 -5.190 -4.224 5.173 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.005 -3.320 2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.796 -4.890 3.188 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.377 -3.642 4.273 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.969 -2.186 2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.159 -3.228 1.262 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.529 -4.186 2.910 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.733 -3.364 1.376 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.110 -5.157 0.396 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.367 -6.037 1.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.901 -6.751 0.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.754 -6.026 1.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.504 -5.173 0.006 1.00 0.00 H new ATOM 217 N PHE A 17 -5.626 -0.937 2.466 1.00 0.00 N ATOM 218 CA PHE A 17 -5.670 0.523 2.334 1.00 0.00 C ATOM 219 C PHE A 17 -6.803 0.979 1.398 1.00 0.00 C ATOM 220 O PHE A 17 -7.207 0.254 0.486 1.00 0.00 O ATOM 221 CB PHE A 17 -4.325 1.021 1.779 1.00 0.00 C ATOM 222 CG PHE A 17 -3.167 0.831 2.733 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.473 -0.393 2.764 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.816 1.864 3.622 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.453 -0.595 3.706 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.782 1.669 4.551 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.118 0.432 4.603 1.00 0.00 C ATOM 0 H PHE A 17 -5.740 -1.392 1.560 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.859 0.944 3.321 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.108 0.495 0.849 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.413 2.079 1.534 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.725 -1.176 2.064 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.342 2.807 3.589 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.927 -1.538 3.741 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.498 2.466 5.222 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.344 0.270 5.339 1.00 0.00 H new ATOM 237 N VAL A 18 -7.269 2.219 1.590 1.00 0.00 N ATOM 238 CA VAL A 18 -8.329 2.863 0.786 1.00 0.00 C ATOM 239 C VAL A 18 -7.908 3.149 -0.667 1.00 0.00 C ATOM 240 O VAL A 18 -8.745 3.125 -1.571 1.00 0.00 O ATOM 241 CB VAL A 18 -8.810 4.148 1.502 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.714 5.216 1.656 1.00 0.00 C ATOM 243 CG2 VAL A 18 -10.031 4.783 0.829 1.00 0.00 C ATOM 0 H VAL A 18 -6.912 2.824 2.329 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.156 2.157 0.710 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.091 3.802 2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.124 6.087 2.166 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.889 4.809 2.240 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.351 5.510 0.671 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.322 5.680 1.375 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.783 5.049 -0.199 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.858 4.073 0.831 1.00 0.00 H new ATOM 253 N SER A 19 -6.615 3.392 -0.906 1.00 0.00 N ATOM 254 CA SER A 19 -6.049 3.740 -2.216 1.00 0.00 C ATOM 255 C SER A 19 -4.624 3.205 -2.369 1.00 0.00 C ATOM 256 O SER A 19 -3.885 3.080 -1.386 1.00 0.00 O ATOM 257 CB SER A 19 -6.078 5.264 -2.401 1.00 0.00 C ATOM 258 OG SER A 19 -5.416 5.656 -3.594 1.00 0.00 O ATOM 0 H SER A 19 -5.910 3.351 -0.170 1.00 0.00 H new ATOM 0 HA SER A 19 -6.657 3.272 -2.990 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.112 5.609 -2.427 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.603 5.745 -1.546 1.00 0.00 H new ATOM 0 HG SER A 19 -5.453 6.631 -3.684 1.00 0.00 H new ATOM 264 N SER A 20 -4.214 2.952 -3.614 1.00 0.00 N ATOM 265 CA SER A 20 -2.840 2.586 -3.974 1.00 0.00 C ATOM 266 C SER A 20 -1.831 3.631 -3.482 1.00 0.00 C ATOM 267 O SER A 20 -0.748 3.270 -3.032 1.00 0.00 O ATOM 268 CB SER A 20 -2.744 2.435 -5.497 1.00 0.00 C ATOM 269 OG SER A 20 -1.471 1.944 -5.887 1.00 0.00 O ATOM 0 H SER A 20 -4.840 2.997 -4.418 1.00 0.00 H new ATOM 0 HA SER A 20 -2.595 1.641 -3.489 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.521 1.755 -5.847 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.926 3.399 -5.972 1.00 0.00 H new ATOM 0 HG SER A 20 -1.586 1.184 -6.494 1.00 0.00 H new ATOM 275 N ILE A 21 -2.186 4.921 -3.473 1.00 0.00 N ATOM 276 CA ILE A 21 -1.284 6.003 -3.042 1.00 0.00 C ATOM 277 C ILE A 21 -0.999 5.922 -1.529 1.00 0.00 C ATOM 278 O ILE A 21 0.153 6.081 -1.113 1.00 0.00 O ATOM 279 CB ILE A 21 -1.840 7.379 -3.491 1.00 0.00 C ATOM 280 CG1 ILE A 21 -1.612 7.659 -4.997 1.00 0.00 C ATOM 281 CG2 ILE A 21 -1.180 8.537 -2.719 1.00 0.00 C ATOM 282 CD1 ILE A 21 -2.266 6.678 -5.979 1.00 0.00 C ATOM 0 H ILE A 21 -3.107 5.248 -3.764 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.318 5.880 -3.532 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.909 7.327 -3.283 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.981 8.661 -5.218 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.538 7.666 -5.185 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.595 9.485 -3.061 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.373 8.420 -1.653 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.105 8.526 -2.897 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.035 6.978 -7.001 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.882 5.674 -5.800 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.346 6.684 -5.834 1.00 0.00 H new ATOM 294 N ARG A 22 -2.010 5.599 -0.708 1.00 0.00 N ATOM 295 CA ARG A 22 -1.835 5.371 0.742 1.00 0.00 C ATOM 296 C ARG A 22 -0.916 4.174 1.006 1.00 0.00 C ATOM 297 O ARG A 22 -0.040 4.245 1.869 1.00 0.00 O ATOM 298 CB ARG A 22 -3.195 5.151 1.434 1.00 0.00 C ATOM 299 CG ARG A 22 -4.208 6.305 1.327 1.00 0.00 C ATOM 300 CD ARG A 22 -3.691 7.685 1.738 1.00 0.00 C ATOM 301 NE ARG A 22 -3.178 7.709 3.124 1.00 0.00 N ATOM 302 CZ ARG A 22 -2.564 8.717 3.720 1.00 0.00 C ATOM 303 NH1 ARG A 22 -2.330 9.846 3.112 1.00 0.00 N ATOM 304 NH2 ARG A 22 -2.171 8.609 4.957 1.00 0.00 N ATOM 0 H ARG A 22 -2.973 5.488 -1.026 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.370 6.264 1.159 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.652 4.255 1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.013 4.952 2.490 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.559 6.361 0.296 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.073 6.063 1.945 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.898 7.990 1.055 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.495 8.415 1.639 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.311 6.862 3.677 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.623 9.974 2.144 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.854 10.601 3.605 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.336 7.744 5.471 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.698 9.390 5.412 1.00 0.00 H new ATOM 318 N LEU A 23 -1.071 3.108 0.218 1.00 0.00 N ATOM 319 CA LEU A 23 -0.247 1.907 0.285 1.00 0.00 C ATOM 320 C LEU A 23 1.206 2.181 -0.141 1.00 0.00 C ATOM 321 O LEU A 23 2.129 1.771 0.563 1.00 0.00 O ATOM 322 CB LEU A 23 -0.934 0.816 -0.561 1.00 0.00 C ATOM 323 CG LEU A 23 -0.059 -0.415 -0.833 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.392 -1.114 0.448 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.829 -1.416 -1.692 1.00 0.00 C ATOM 0 H LEU A 23 -1.792 3.058 -0.501 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.169 1.559 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.843 0.496 -0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.238 1.249 -1.514 1.00 0.00 H new ATOM 0 HG LEU A 23 0.832 -0.060 -1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.007 -1.977 0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.973 -0.420 1.056 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.482 -1.444 1.009 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.204 -2.288 -1.883 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.733 -1.725 -1.168 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.100 -0.950 -2.639 1.00 0.00 H new ATOM 337 N ARG A 24 1.438 2.907 -1.243 1.00 0.00 N ATOM 338 CA ARG A 24 2.789 3.223 -1.749 1.00 0.00 C ATOM 339 C ARG A 24 3.639 3.881 -0.669 1.00 0.00 C ATOM 340 O ARG A 24 4.718 3.390 -0.344 1.00 0.00 O ATOM 341 CB ARG A 24 2.701 4.148 -2.975 1.00 0.00 C ATOM 342 CG ARG A 24 2.242 3.407 -4.239 1.00 0.00 C ATOM 343 CD ARG A 24 1.819 4.389 -5.341 1.00 0.00 C ATOM 344 NE ARG A 24 0.822 3.784 -6.243 1.00 0.00 N ATOM 345 CZ ARG A 24 0.528 4.136 -7.479 1.00 0.00 C ATOM 346 NH1 ARG A 24 1.152 5.091 -8.109 1.00 0.00 N ATOM 347 NH2 ARG A 24 -0.428 3.513 -8.101 1.00 0.00 N ATOM 0 H ARG A 24 0.690 3.297 -1.816 1.00 0.00 H new ATOM 0 HA ARG A 24 3.263 2.286 -2.040 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.008 4.962 -2.763 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.676 4.599 -3.156 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.050 2.773 -4.605 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.407 2.750 -3.995 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.404 5.290 -4.889 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.694 4.694 -5.915 1.00 0.00 H new ATOM 0 HE ARG A 24 0.295 2.997 -5.864 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.904 5.602 -7.645 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.889 5.328 -9.066 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.938 2.764 -7.633 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.668 3.773 -9.058 1.00 0.00 H new ATOM 361 N SER A 25 3.117 4.947 -0.067 1.00 0.00 N ATOM 362 CA SER A 25 3.803 5.703 0.984 1.00 0.00 C ATOM 363 C SER A 25 3.956 4.911 2.288 1.00 0.00 C ATOM 364 O SER A 25 5.010 5.008 2.918 1.00 0.00 O ATOM 365 CB SER A 25 3.051 7.012 1.225 1.00 0.00 C ATOM 366 OG SER A 25 3.197 7.864 0.097 1.00 0.00 O ATOM 0 H SER A 25 2.194 5.317 -0.296 1.00 0.00 H new ATOM 0 HA SER A 25 4.817 5.911 0.641 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.995 6.808 1.404 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.437 7.505 2.117 1.00 0.00 H new ATOM 0 HG SER A 25 2.712 8.701 0.254 1.00 0.00 H new ATOM 372 N HIS A 26 2.997 4.047 2.654 1.00 0.00 N ATOM 373 CA HIS A 26 3.165 3.098 3.765 1.00 0.00 C ATOM 374 C HIS A 26 4.415 2.226 3.579 1.00 0.00 C ATOM 375 O HIS A 26 5.192 2.069 4.521 1.00 0.00 O ATOM 376 CB HIS A 26 1.914 2.215 3.920 1.00 0.00 C ATOM 377 CG HIS A 26 2.166 0.889 4.607 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.106 0.650 5.960 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.479 -0.300 4.001 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.333 -0.655 6.169 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.579 -1.294 4.998 1.00 0.00 N ATOM 0 H HIS A 26 2.090 3.986 2.192 1.00 0.00 H new ATOM 0 HA HIS A 26 3.298 3.681 4.676 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.163 2.766 4.485 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.494 2.025 2.932 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.920 1.347 6.682 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.624 -0.451 2.941 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.322 -1.132 7.138 1.00 0.00 H new ATOM 389 N ILE A 27 4.654 1.690 2.376 1.00 0.00 N ATOM 390 CA ILE A 27 5.837 0.855 2.130 1.00 0.00 C ATOM 391 C ILE A 27 7.119 1.671 2.348 1.00 0.00 C ATOM 392 O ILE A 27 8.050 1.179 2.984 1.00 0.00 O ATOM 393 CB ILE A 27 5.798 0.193 0.732 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.535 -0.669 0.510 1.00 0.00 C ATOM 395 CG2 ILE A 27 7.035 -0.701 0.552 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.333 -1.050 -0.961 1.00 0.00 C ATOM 0 H ILE A 27 4.050 1.818 1.564 1.00 0.00 H new ATOM 0 HA ILE A 27 5.832 0.038 2.852 1.00 0.00 H new ATOM 0 HB ILE A 27 5.784 1.002 0.002 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.609 -1.576 1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.660 -0.123 0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.007 -1.167 -0.433 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.937 -0.096 0.642 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.039 -1.475 1.320 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.432 -1.655 -1.060 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.230 -0.145 -1.560 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.193 -1.621 -1.310 1.00 0.00 H new ATOM 408 N ARG A 28 7.169 2.931 1.901 1.00 0.00 N ATOM 409 CA ARG A 28 8.367 3.777 2.066 1.00 0.00 C ATOM 410 C ARG A 28 8.618 4.163 3.529 1.00 0.00 C ATOM 411 O ARG A 28 9.764 4.170 3.973 1.00 0.00 O ATOM 412 CB ARG A 28 8.275 5.048 1.204 1.00 0.00 C ATOM 413 CG ARG A 28 7.843 4.861 -0.260 1.00 0.00 C ATOM 414 CD ARG A 28 8.537 3.711 -0.995 1.00 0.00 C ATOM 415 NE ARG A 28 8.189 3.709 -2.429 1.00 0.00 N ATOM 416 CZ ARG A 28 8.935 3.249 -3.420 1.00 0.00 C ATOM 417 NH1 ARG A 28 10.109 2.729 -3.249 1.00 0.00 N ATOM 418 NH2 ARG A 28 8.534 3.286 -4.654 1.00 0.00 N ATOM 0 H ARG A 28 6.396 3.392 1.421 1.00 0.00 H new ATOM 0 HA ARG A 28 9.211 3.175 1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.573 5.732 1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.250 5.535 1.211 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.766 4.693 -0.287 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.035 5.787 -0.801 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.617 3.801 -0.880 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.247 2.761 -0.546 1.00 0.00 H new ATOM 0 HE ARG A 28 7.282 4.102 -2.682 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.504 2.658 -2.311 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.639 2.391 -4.052 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.620 3.678 -4.882 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.133 2.923 -5.396 1.00 0.00 H new ATOM 432 N GLU A 29 7.559 4.456 4.284 1.00 0.00 N ATOM 433 CA GLU A 29 7.639 4.882 5.691 1.00 0.00 C ATOM 434 C GLU A 29 7.879 3.727 6.675 1.00 0.00 C ATOM 435 O GLU A 29 8.578 3.905 7.676 1.00 0.00 O ATOM 436 CB GLU A 29 6.334 5.596 6.092 1.00 0.00 C ATOM 437 CG GLU A 29 6.191 6.973 5.440 1.00 0.00 C ATOM 438 CD GLU A 29 4.906 7.681 5.912 1.00 0.00 C ATOM 439 OE1 GLU A 29 4.938 8.356 6.970 1.00 0.00 O ATOM 440 OE2 GLU A 29 3.859 7.581 5.228 1.00 0.00 O ATOM 0 H GLU A 29 6.602 4.405 3.934 1.00 0.00 H new ATOM 0 HA GLU A 29 8.499 5.549 5.754 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.483 4.975 5.811 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.303 5.707 7.176 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.058 7.586 5.685 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.173 6.865 4.356 1.00 0.00 H new ATOM 447 N VAL A 30 7.303 2.550 6.402 1.00 0.00 N ATOM 448 CA VAL A 30 7.216 1.429 7.359 1.00 0.00 C ATOM 449 C VAL A 30 8.075 0.223 6.968 1.00 0.00 C ATOM 450 O VAL A 30 8.557 -0.491 7.850 1.00 0.00 O ATOM 451 CB VAL A 30 5.733 1.041 7.572 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.544 0.048 8.725 1.00 0.00 C ATOM 453 CG2 VAL A 30 4.869 2.276 7.890 1.00 0.00 C ATOM 0 H VAL A 30 6.877 2.342 5.499 1.00 0.00 H new ATOM 0 HA VAL A 30 7.634 1.774 8.305 1.00 0.00 H new ATOM 0 HB VAL A 30 5.420 0.579 6.636 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.486 -0.190 8.830 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.102 -0.864 8.514 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.910 0.492 9.651 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.833 1.968 8.034 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.236 2.752 8.799 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.926 2.983 7.062 1.00 0.00 H new ATOM 463 N HIS A 31 8.330 0.015 5.672 1.00 0.00 N ATOM 464 CA HIS A 31 9.182 -1.075 5.167 1.00 0.00 C ATOM 465 C HIS A 31 10.495 -0.584 4.521 1.00 0.00 C ATOM 466 O HIS A 31 11.426 -1.374 4.345 1.00 0.00 O ATOM 467 CB HIS A 31 8.366 -1.959 4.213 1.00 0.00 C ATOM 468 CG HIS A 31 7.088 -2.510 4.806 1.00 0.00 C ATOM 469 ND1 HIS A 31 6.967 -3.238 5.967 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.843 -2.452 4.244 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.686 -3.613 6.103 1.00 0.00 C ATOM 472 NE2 HIS A 31 4.940 -3.148 5.073 1.00 0.00 N ATOM 0 H HIS A 31 7.947 0.604 4.933 1.00 0.00 H new ATOM 0 HA HIS A 31 9.501 -1.668 6.024 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.118 -1.380 3.324 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.989 -2.792 3.888 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.593 -1.955 3.318 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.303 -4.204 6.921 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.938 -3.274 4.928 1.00 0.00 H new ATOM 480 N GLY A 32 10.603 0.711 4.197 1.00 0.00 N ATOM 481 CA GLY A 32 11.828 1.352 3.701 1.00 0.00 C ATOM 482 C GLY A 32 12.298 0.906 2.310 1.00 0.00 C ATOM 483 O GLY A 32 13.493 0.984 2.016 1.00 0.00 O ATOM 0 H GLY A 32 9.819 1.359 4.275 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.669 2.430 3.682 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.630 1.160 4.414 1.00 0.00 H new