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 129:sc= 2.19 USER MOD Set 1.2: A 13 CYS SG : rot -40:sc= 1.32 USER MOD Set 1.3: A 26 HIS : no HE2:sc= -0.455 K(o=2.8,f=-2.8) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.276 K(o=2.8,f=-3.6) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= 1.13 (180deg=0.876) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0459 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 -6.915 -1.781 -1.634 1.00 0.00 N ATOM 69 CA TYR A 8 -5.561 -2.224 -2.011 1.00 0.00 C ATOM 70 C TYR A 8 -4.860 -2.868 -0.806 1.00 0.00 C ATOM 71 O TYR A 8 -5.138 -2.478 0.324 1.00 0.00 O ATOM 72 CB TYR A 8 -4.757 -1.019 -2.526 1.00 0.00 C ATOM 73 CG TYR A 8 -5.403 -0.294 -3.695 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.416 0.655 -3.455 1.00 0.00 C ATOM 75 CD2 TYR A 8 -5.021 -0.595 -5.016 1.00 0.00 C ATOM 76 CE1 TYR A 8 -7.061 1.288 -4.532 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.653 0.050 -6.096 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.679 0.992 -5.857 1.00 0.00 C ATOM 79 OH TYR A 8 -7.303 1.614 -6.894 1.00 0.00 O ATOM 0 HA TYR A 8 -5.629 -2.970 -2.803 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.617 -0.313 -1.707 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.766 -1.359 -2.827 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.698 0.897 -2.441 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.243 -1.321 -5.201 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.850 2.002 -4.345 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.353 -0.175 -7.109 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.922 1.300 -7.741 1.00 0.00 H new ATOM 89 N VAL A 9 -3.960 -3.837 -1.008 1.00 0.00 N ATOM 90 CA VAL A 9 -3.302 -4.574 0.091 1.00 0.00 C ATOM 91 C VAL A 9 -1.781 -4.647 -0.096 1.00 0.00 C ATOM 92 O VAL A 9 -1.295 -4.884 -1.205 1.00 0.00 O ATOM 93 CB VAL A 9 -3.910 -5.984 0.269 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.324 -6.693 1.495 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.433 -5.948 0.462 1.00 0.00 C ATOM 0 H VAL A 9 -3.663 -4.137 -1.937 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.488 -4.012 1.006 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.665 -6.519 -0.648 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.772 -7.682 1.592 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.245 -6.794 1.376 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.537 -6.108 2.390 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.809 -6.964 0.582 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.673 -5.365 1.351 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.900 -5.490 -0.410 1.00 0.00 H new ATOM 105 N CYS A 10 -1.038 -4.476 1.003 1.00 0.00 N ATOM 106 CA CYS A 10 0.416 -4.605 1.076 1.00 0.00 C ATOM 107 C CYS A 10 0.885 -6.010 0.671 1.00 0.00 C ATOM 108 O CYS A 10 0.326 -7.017 1.103 1.00 0.00 O ATOM 109 CB CYS A 10 0.826 -4.223 2.507 1.00 0.00 C ATOM 110 SG CYS A 10 2.631 -4.064 2.694 1.00 0.00 S ATOM 0 H CYS A 10 -1.454 -4.234 1.902 1.00 0.00 H new ATOM 0 HA CYS A 10 0.903 -3.939 0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.351 -3.280 2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.457 -4.978 3.201 1.00 0.00 H new ATOM 0 HG CYS A 10 2.911 -2.920 3.245 1.00 0.00 H new ATOM 115 N ALA A 11 1.941 -6.085 -0.138 1.00 0.00 N ATOM 116 CA ALA A 11 2.572 -7.344 -0.539 1.00 0.00 C ATOM 117 C ALA A 11 3.561 -7.879 0.523 1.00 0.00 C ATOM 118 O ALA A 11 4.084 -8.987 0.373 1.00 0.00 O ATOM 119 CB ALA A 11 3.234 -7.135 -1.907 1.00 0.00 C ATOM 0 H ALA A 11 2.389 -5.262 -0.540 1.00 0.00 H new ATOM 0 HA ALA A 11 1.809 -8.119 -0.621 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.711 -8.062 -2.226 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.478 -6.847 -2.637 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.984 -6.348 -1.832 1.00 0.00 H new ATOM 125 N LEU A 12 3.832 -7.097 1.579 1.00 0.00 N ATOM 126 CA LEU A 12 4.867 -7.369 2.577 1.00 0.00 C ATOM 127 C LEU A 12 4.262 -7.757 3.940 1.00 0.00 C ATOM 128 O LEU A 12 4.575 -8.824 4.470 1.00 0.00 O ATOM 129 CB LEU A 12 5.807 -6.155 2.710 1.00 0.00 C ATOM 130 CG LEU A 12 6.514 -5.662 1.427 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.675 -4.718 0.554 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.731 -4.855 1.854 1.00 0.00 C ATOM 0 H LEU A 12 3.320 -6.234 1.764 1.00 0.00 H new ATOM 0 HA LEU A 12 5.448 -8.225 2.234 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.230 -5.325 3.117 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.574 -6.401 3.444 1.00 0.00 H new ATOM 0 HG LEU A 12 6.734 -6.555 0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.252 -4.424 -0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.766 -5.228 0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.411 -3.830 1.128 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.255 -4.491 0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.411 -4.008 2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.400 -5.487 2.437 1.00 0.00 H new ATOM 144 N CYS A 13 3.377 -6.903 4.475 1.00 0.00 N ATOM 145 CA CYS A 13 2.667 -7.107 5.758 1.00 0.00 C ATOM 146 C CYS A 13 1.166 -7.480 5.637 1.00 0.00 C ATOM 147 O CYS A 13 0.505 -7.736 6.647 1.00 0.00 O ATOM 148 CB CYS A 13 2.924 -5.936 6.717 1.00 0.00 C ATOM 149 SG CYS A 13 2.114 -4.399 6.196 1.00 0.00 S ATOM 0 H CYS A 13 3.125 -6.026 4.019 1.00 0.00 H new ATOM 0 HA CYS A 13 3.103 -8.006 6.194 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.572 -6.206 7.713 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.998 -5.766 6.794 1.00 0.00 H new ATOM 0 HG CYS A 13 2.206 -4.276 4.905 1.00 0.00 H new ATOM 154 N LEU A 14 0.636 -7.562 4.409 1.00 0.00 N ATOM 155 CA LEU A 14 -0.741 -7.980 4.080 1.00 0.00 C ATOM 156 C LEU A 14 -1.865 -7.093 4.671 1.00 0.00 C ATOM 157 O LEU A 14 -3.016 -7.527 4.791 1.00 0.00 O ATOM 158 CB LEU A 14 -0.931 -9.495 4.318 1.00 0.00 C ATOM 159 CG LEU A 14 0.186 -10.415 3.777 1.00 0.00 C ATOM 160 CD1 LEU A 14 -0.219 -11.877 3.979 1.00 0.00 C ATOM 161 CD2 LEU A 14 0.484 -10.204 2.289 1.00 0.00 C ATOM 0 H LEU A 14 1.178 -7.329 3.577 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.860 -7.804 3.011 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.025 -9.664 5.391 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.874 -9.798 3.864 1.00 0.00 H new ATOM 0 HG LEU A 14 1.089 -10.162 4.333 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.568 -12.528 3.598 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.367 -12.070 5.041 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.146 -12.075 3.442 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.278 -10.883 1.977 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.415 -10.405 1.706 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.801 -9.174 2.124 1.00 0.00 H new ATOM 173 N LYS A 15 -1.553 -5.835 5.011 1.00 0.00 N ATOM 174 CA LYS A 15 -2.500 -4.799 5.464 1.00 0.00 C ATOM 175 C LYS A 15 -3.290 -4.163 4.310 1.00 0.00 C ATOM 176 O LYS A 15 -2.704 -3.853 3.274 1.00 0.00 O ATOM 177 CB LYS A 15 -1.698 -3.709 6.185 1.00 0.00 C ATOM 178 CG LYS A 15 -2.614 -2.590 6.696 1.00 0.00 C ATOM 179 CD LYS A 15 -1.895 -1.557 7.562 1.00 0.00 C ATOM 180 CE LYS A 15 -2.882 -0.485 8.043 1.00 0.00 C ATOM 181 NZ LYS A 15 -3.551 0.245 6.926 1.00 0.00 N ATOM 0 H LYS A 15 -0.592 -5.494 4.977 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.229 -5.272 6.122 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.154 -4.148 7.022 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.955 -3.292 5.506 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.066 -2.085 5.843 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.427 -3.032 7.272 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.435 -2.048 8.419 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.091 -1.091 6.992 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.642 -0.955 8.668 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.352 0.232 8.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.043 1.080 7.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.838 0.547 6.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.239 -0.383 6.464 1.00 0.00 H new ATOM 195 N LYS A 16 -4.582 -3.876 4.518 1.00 0.00 N ATOM 196 CA LYS A 16 -5.463 -3.172 3.565 1.00 0.00 C ATOM 197 C LYS A 16 -5.422 -1.635 3.694 1.00 0.00 C ATOM 198 O LYS A 16 -5.200 -1.092 4.782 1.00 0.00 O ATOM 199 CB LYS A 16 -6.882 -3.763 3.679 1.00 0.00 C ATOM 200 CG LYS A 16 -7.822 -3.330 2.540 1.00 0.00 C ATOM 201 CD LYS A 16 -9.163 -4.078 2.554 1.00 0.00 C ATOM 202 CE LYS A 16 -9.011 -5.558 2.168 1.00 0.00 C ATOM 203 NZ LYS A 16 -10.328 -6.249 2.133 1.00 0.00 N ATOM 0 H LYS A 16 -5.062 -4.134 5.380 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.089 -3.343 2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.814 -4.851 3.689 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.317 -3.462 4.632 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.009 -2.259 2.617 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.327 -3.499 1.584 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.605 -4.008 3.548 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.853 -3.594 1.863 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.533 -5.633 1.191 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.356 -6.056 2.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.190 -7.246 1.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.772 -6.197 3.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.944 -5.788 1.433 1.00 0.00 H new ATOM 217 N PHE A 17 -5.654 -0.952 2.572 1.00 0.00 N ATOM 218 CA PHE A 17 -5.637 0.502 2.370 1.00 0.00 C ATOM 219 C PHE A 17 -6.773 0.979 1.447 1.00 0.00 C ATOM 220 O PHE A 17 -7.234 0.246 0.568 1.00 0.00 O ATOM 221 CB PHE A 17 -4.293 0.916 1.749 1.00 0.00 C ATOM 222 CG PHE A 17 -3.125 0.761 2.694 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.435 -0.461 2.765 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.769 1.825 3.543 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.412 -0.632 3.708 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.735 1.660 4.478 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.077 0.424 4.572 1.00 0.00 C ATOM 0 H PHE A 17 -5.878 -1.442 1.706 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.778 0.966 3.346 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.112 0.315 0.858 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.355 1.955 1.426 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.692 -1.267 2.094 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.291 2.768 3.475 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.883 -1.572 3.770 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.448 2.479 5.121 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.306 0.283 5.315 1.00 0.00 H new ATOM 237 N VAL A 18 -7.168 2.246 1.609 1.00 0.00 N ATOM 238 CA VAL A 18 -8.201 2.930 0.802 1.00 0.00 C ATOM 239 C VAL A 18 -7.764 3.210 -0.647 1.00 0.00 C ATOM 240 O VAL A 18 -8.594 3.219 -1.555 1.00 0.00 O ATOM 241 CB VAL A 18 -8.639 4.225 1.531 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.510 5.259 1.690 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.835 4.908 0.860 1.00 0.00 C ATOM 0 H VAL A 18 -6.768 2.849 2.328 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.052 2.255 0.711 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.929 3.878 2.523 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.892 6.138 2.209 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.695 4.822 2.267 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.142 5.550 0.706 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.097 5.809 1.414 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.574 5.175 -0.164 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.686 4.227 0.852 1.00 0.00 H new ATOM 253 N SER A 19 -6.463 3.417 -0.876 1.00 0.00 N ATOM 254 CA SER A 19 -5.886 3.835 -2.163 1.00 0.00 C ATOM 255 C SER A 19 -4.490 3.241 -2.374 1.00 0.00 C ATOM 256 O SER A 19 -3.741 3.028 -1.417 1.00 0.00 O ATOM 257 CB SER A 19 -5.840 5.368 -2.219 1.00 0.00 C ATOM 258 OG SER A 19 -5.110 5.836 -3.343 1.00 0.00 O ATOM 0 H SER A 19 -5.758 3.295 -0.149 1.00 0.00 H new ATOM 0 HA SER A 19 -6.517 3.459 -2.968 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.856 5.760 -2.257 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.385 5.751 -1.306 1.00 0.00 H new ATOM 0 HG SER A 19 -5.105 6.816 -3.345 1.00 0.00 H new ATOM 264 N SER A 20 -4.114 3.027 -3.637 1.00 0.00 N ATOM 265 CA SER A 20 -2.760 2.623 -4.033 1.00 0.00 C ATOM 266 C SER A 20 -1.702 3.639 -3.592 1.00 0.00 C ATOM 267 O SER A 20 -0.600 3.244 -3.225 1.00 0.00 O ATOM 268 CB SER A 20 -2.692 2.424 -5.551 1.00 0.00 C ATOM 269 OG SER A 20 -3.088 3.603 -6.237 1.00 0.00 O ATOM 0 H SER A 20 -4.751 3.131 -4.427 1.00 0.00 H new ATOM 0 HA SER A 20 -2.542 1.681 -3.529 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.677 2.154 -5.841 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.338 1.595 -5.842 1.00 0.00 H new ATOM 0 HG SER A 20 -3.035 3.452 -7.204 1.00 0.00 H new ATOM 275 N ILE A 21 -2.031 4.935 -3.535 1.00 0.00 N ATOM 276 CA ILE A 21 -1.116 5.994 -3.079 1.00 0.00 C ATOM 277 C ILE A 21 -0.817 5.867 -1.578 1.00 0.00 C ATOM 278 O ILE A 21 0.342 5.945 -1.161 1.00 0.00 O ATOM 279 CB ILE A 21 -1.699 7.385 -3.426 1.00 0.00 C ATOM 280 CG1 ILE A 21 -2.028 7.554 -4.928 1.00 0.00 C ATOM 281 CG2 ILE A 21 -0.747 8.498 -2.954 1.00 0.00 C ATOM 282 CD1 ILE A 21 -0.862 7.311 -5.896 1.00 0.00 C ATOM 0 H ILE A 21 -2.950 5.284 -3.807 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.167 5.880 -3.603 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.647 7.465 -2.893 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.837 6.869 -5.183 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.404 8.565 -5.087 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.171 9.470 -3.205 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.613 8.429 -1.874 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.218 8.385 -3.447 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.204 7.456 -6.921 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.057 8.013 -5.679 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.496 6.291 -5.777 1.00 0.00 H new ATOM 294 N ARG A 22 -1.851 5.600 -0.767 1.00 0.00 N ATOM 295 CA ARG A 22 -1.730 5.372 0.687 1.00 0.00 C ATOM 296 C ARG A 22 -0.876 4.135 0.977 1.00 0.00 C ATOM 297 O ARG A 22 -0.010 4.177 1.849 1.00 0.00 O ATOM 298 CB ARG A 22 -3.129 5.226 1.318 1.00 0.00 C ATOM 299 CG ARG A 22 -4.030 6.469 1.183 1.00 0.00 C ATOM 300 CD ARG A 22 -3.604 7.680 2.012 1.00 0.00 C ATOM 301 NE ARG A 22 -3.596 7.409 3.465 1.00 0.00 N ATOM 302 CZ ARG A 22 -3.081 8.183 4.406 1.00 0.00 C ATOM 303 NH1 ARG A 22 -2.506 9.321 4.132 1.00 0.00 N ATOM 304 NH2 ARG A 22 -3.136 7.826 5.656 1.00 0.00 N ATOM 0 H ARG A 22 -2.811 5.535 -1.105 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.233 6.234 1.132 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.634 4.377 0.857 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.013 4.992 2.376 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.062 6.761 0.133 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.045 6.194 1.468 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.608 7.995 1.701 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.279 8.510 1.806 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.031 6.539 3.773 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.442 9.641 3.165 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.120 9.892 4.884 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.578 6.944 5.916 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.737 8.428 6.376 1.00 0.00 H new ATOM 318 N LEU A 23 -1.061 3.073 0.189 1.00 0.00 N ATOM 319 CA LEU A 23 -0.263 1.853 0.252 1.00 0.00 C ATOM 320 C LEU A 23 1.197 2.104 -0.169 1.00 0.00 C ATOM 321 O LEU A 23 2.115 1.721 0.551 1.00 0.00 O ATOM 322 CB LEU A 23 -0.962 0.785 -0.610 1.00 0.00 C ATOM 323 CG LEU A 23 -0.102 -0.456 -0.893 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.368 -1.159 0.379 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.892 -1.452 -1.740 1.00 0.00 C ATOM 0 H LEU A 23 -1.788 3.040 -0.526 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.201 1.495 1.280 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.878 0.472 -0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.255 1.234 -1.559 1.00 0.00 H new ATOM 0 HG LEU A 23 0.783 -0.106 -1.425 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.971 -2.028 0.113 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.967 -0.470 0.975 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.498 -1.481 0.958 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.277 -2.330 -1.937 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.792 -1.753 -1.203 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.172 -0.985 -2.684 1.00 0.00 H new ATOM 337 N ARG A 24 1.439 2.784 -1.297 1.00 0.00 N ATOM 338 CA ARG A 24 2.799 3.057 -1.798 1.00 0.00 C ATOM 339 C ARG A 24 3.628 3.824 -0.774 1.00 0.00 C ATOM 340 O ARG A 24 4.758 3.431 -0.488 1.00 0.00 O ATOM 341 CB ARG A 24 2.717 3.841 -3.116 1.00 0.00 C ATOM 342 CG ARG A 24 2.355 2.941 -4.307 1.00 0.00 C ATOM 343 CD ARG A 24 1.890 3.795 -5.490 1.00 0.00 C ATOM 344 NE ARG A 24 1.459 2.957 -6.626 1.00 0.00 N ATOM 345 CZ ARG A 24 0.991 3.380 -7.787 1.00 0.00 C ATOM 346 NH1 ARG A 24 0.886 4.648 -8.073 1.00 0.00 N ATOM 347 NH2 ARG A 24 0.618 2.528 -8.698 1.00 0.00 N ATOM 0 H ARG A 24 0.700 3.162 -1.890 1.00 0.00 H new ATOM 0 HA ARG A 24 3.296 2.103 -1.974 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.972 4.631 -3.021 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.674 4.327 -3.308 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.219 2.344 -4.597 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.568 2.244 -4.020 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.066 4.436 -5.176 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.701 4.451 -5.807 1.00 0.00 H new ATOM 0 HE ARG A 24 1.530 1.947 -6.502 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.170 5.350 -7.390 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.520 4.938 -8.980 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.686 1.526 -8.518 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.258 2.862 -9.592 1.00 0.00 H new ATOM 361 N SER A 25 3.040 4.864 -0.184 1.00 0.00 N ATOM 362 CA SER A 25 3.667 5.668 0.873 1.00 0.00 C ATOM 363 C SER A 25 3.867 4.881 2.178 1.00 0.00 C ATOM 364 O SER A 25 4.916 5.013 2.808 1.00 0.00 O ATOM 365 CB SER A 25 2.816 6.921 1.112 1.00 0.00 C ATOM 366 OG SER A 25 3.476 7.817 1.990 1.00 0.00 O ATOM 0 H SER A 25 2.101 5.179 -0.428 1.00 0.00 H new ATOM 0 HA SER A 25 4.665 5.952 0.539 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.616 7.417 0.162 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.852 6.636 1.533 1.00 0.00 H new ATOM 0 HG SER A 25 2.918 8.610 2.128 1.00 0.00 H new ATOM 372 N HIS A 26 2.945 3.977 2.539 1.00 0.00 N ATOM 373 CA HIS A 26 3.139 3.042 3.661 1.00 0.00 C ATOM 374 C HIS A 26 4.405 2.196 3.478 1.00 0.00 C ATOM 375 O HIS A 26 5.215 2.089 4.400 1.00 0.00 O ATOM 376 CB HIS A 26 1.899 2.147 3.845 1.00 0.00 C ATOM 377 CG HIS A 26 2.175 0.818 4.513 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.162 0.573 5.867 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.475 -0.368 3.894 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.418 -0.728 6.067 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.615 -1.362 4.885 1.00 0.00 N ATOM 0 H HIS A 26 2.048 3.872 2.065 1.00 0.00 H new ATOM 0 HA HIS A 26 3.271 3.634 4.566 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.160 2.689 4.435 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.453 1.962 2.868 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.987 1.265 6.596 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.585 -0.516 2.830 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.461 -1.205 7.035 1.00 0.00 H new ATOM 389 N ILE A 27 4.632 1.637 2.283 1.00 0.00 N ATOM 390 CA ILE A 27 5.824 0.817 2.030 1.00 0.00 C ATOM 391 C ILE A 27 7.100 1.641 2.262 1.00 0.00 C ATOM 392 O ILE A 27 8.085 1.116 2.774 1.00 0.00 O ATOM 393 CB ILE A 27 5.784 0.173 0.624 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.526 -0.696 0.402 1.00 0.00 C ATOM 395 CG2 ILE A 27 7.028 -0.706 0.424 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.308 -1.080 -1.067 1.00 0.00 C ATOM 0 H ILE A 27 4.010 1.736 1.480 1.00 0.00 H new ATOM 0 HA ILE A 27 5.833 -0.008 2.742 1.00 0.00 H new ATOM 0 HB ILE A 27 5.760 0.989 -0.098 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.609 -1.604 1.000 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.651 -0.156 0.763 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.998 -1.159 -0.567 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.925 -0.094 0.516 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.045 -1.490 1.181 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.409 -1.690 -1.154 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.193 -0.177 -1.666 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.167 -1.647 -1.426 1.00 0.00 H new ATOM 408 N ARG A 28 7.090 2.947 1.976 1.00 0.00 N ATOM 409 CA ARG A 28 8.248 3.819 2.229 1.00 0.00 C ATOM 410 C ARG A 28 8.406 4.209 3.703 1.00 0.00 C ATOM 411 O ARG A 28 9.530 4.336 4.185 1.00 0.00 O ATOM 412 CB ARG A 28 8.175 5.083 1.365 1.00 0.00 C ATOM 413 CG ARG A 28 7.867 4.883 -0.131 1.00 0.00 C ATOM 414 CD ARG A 28 8.578 3.687 -0.768 1.00 0.00 C ATOM 415 NE ARG A 28 8.611 3.770 -2.241 1.00 0.00 N ATOM 416 CZ ARG A 28 7.698 3.345 -3.096 1.00 0.00 C ATOM 417 NH1 ARG A 28 6.534 2.893 -2.722 1.00 0.00 N ATOM 418 NH2 ARG A 28 7.943 3.370 -4.374 1.00 0.00 N ATOM 0 H ARG A 28 6.289 3.428 1.567 1.00 0.00 H new ATOM 0 HA ARG A 28 9.127 3.234 1.957 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.412 5.738 1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.127 5.608 1.449 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.791 4.759 -0.255 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.148 5.787 -0.671 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.598 3.629 -0.387 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.074 2.768 -0.470 1.00 0.00 H new ATOM 0 HE ARG A 28 9.438 4.208 -2.648 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.295 2.857 -1.731 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.862 2.576 -3.420 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.839 3.718 -4.715 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.239 3.042 -5.035 1.00 0.00 H new ATOM 432 N GLU A 29 7.304 4.386 4.427 1.00 0.00 N ATOM 433 CA GLU A 29 7.253 4.857 5.801 1.00 0.00 C ATOM 434 C GLU A 29 7.695 3.803 6.831 1.00 0.00 C ATOM 435 O GLU A 29 8.299 4.160 7.845 1.00 0.00 O ATOM 436 CB GLU A 29 5.795 5.296 5.977 1.00 0.00 C ATOM 437 CG GLU A 29 5.332 5.586 7.393 1.00 0.00 C ATOM 438 CD GLU A 29 6.059 6.751 8.098 1.00 0.00 C ATOM 439 OE1 GLU A 29 6.597 7.663 7.420 1.00 0.00 O ATOM 440 OE2 GLU A 29 6.069 6.783 9.353 1.00 0.00 O ATOM 0 H GLU A 29 6.377 4.194 4.048 1.00 0.00 H new ATOM 0 HA GLU A 29 7.959 5.668 5.982 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.636 6.192 5.378 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.154 4.518 5.563 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.265 5.805 7.371 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.460 4.684 7.992 1.00 0.00 H new ATOM 447 N VAL A 30 7.418 2.516 6.580 1.00 0.00 N ATOM 448 CA VAL A 30 7.637 1.425 7.557 1.00 0.00 C ATOM 449 C VAL A 30 8.379 0.208 7.010 1.00 0.00 C ATOM 450 O VAL A 30 9.073 -0.469 7.773 1.00 0.00 O ATOM 451 CB VAL A 30 6.299 1.055 8.213 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.173 0.723 7.237 1.00 0.00 C ATOM 453 CG2 VAL A 30 6.367 -0.075 9.244 1.00 0.00 C ATOM 0 H VAL A 30 7.034 2.195 5.691 1.00 0.00 H new ATOM 0 HA VAL A 30 8.320 1.811 8.314 1.00 0.00 H new ATOM 0 HB VAL A 30 6.066 1.988 8.726 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.270 0.475 7.794 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.980 1.585 6.598 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.464 -0.128 6.621 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.372 -0.259 9.648 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.738 -0.982 8.766 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.040 0.210 10.053 1.00 0.00 H new ATOM 463 N HIS A 31 8.319 -0.036 5.700 1.00 0.00 N ATOM 464 CA HIS A 31 9.156 -1.069 5.058 1.00 0.00 C ATOM 465 C HIS A 31 10.425 -0.489 4.404 1.00 0.00 C ATOM 466 O HIS A 31 11.349 -1.234 4.072 1.00 0.00 O ATOM 467 CB HIS A 31 8.324 -1.911 4.082 1.00 0.00 C ATOM 468 CG HIS A 31 7.066 -2.505 4.674 1.00 0.00 C ATOM 469 ND1 HIS A 31 6.962 -3.206 5.853 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.832 -2.527 4.088 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.700 -3.639 5.979 1.00 0.00 C ATOM 472 NE2 HIS A 31 4.951 -3.242 4.923 1.00 0.00 N ATOM 0 H HIS A 31 7.703 0.463 5.058 1.00 0.00 H new ATOM 0 HA HIS A 31 9.515 -1.732 5.845 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.050 -1.289 3.230 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.946 -2.720 3.699 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.575 -2.072 3.143 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.331 -4.224 6.809 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.959 -3.422 4.766 1.00 0.00 H new ATOM 480 N GLY A 32 10.492 0.840 4.252 1.00 0.00 N ATOM 481 CA GLY A 32 11.652 1.585 3.752 1.00 0.00 C ATOM 482 C GLY A 32 12.188 1.168 2.375 1.00 0.00 C ATOM 483 O GLY A 32 13.402 1.215 2.157 1.00 0.00 O ATOM 0 H GLY A 32 9.707 1.449 4.484 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.388 2.642 3.710 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.460 1.487 4.477 1.00 0.00 H new