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 -154:sc= -0.857 USER MOD Set 1.2: A 13 CYS SG : rot -129:sc= -0.901 USER MOD Set 1.3: A 26 HIS : no HE2:sc= -2.59 K(o=-5,f=-7.9!) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -0.638 K(o=-5,f=-6.2) 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= -0.891 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 8 -5.521 -6.895 -4.566 1.00 0.00 N ATOM 67 CA TYR A 8 -4.310 -6.544 -5.299 1.00 0.00 C ATOM 68 C TYR A 8 -3.065 -7.000 -4.546 1.00 0.00 C ATOM 69 O TYR A 8 -3.075 -7.118 -3.320 1.00 0.00 O ATOM 70 CB TYR A 8 -4.252 -5.034 -5.536 1.00 0.00 C ATOM 71 CG TYR A 8 -5.454 -4.489 -6.273 1.00 0.00 C ATOM 72 CD1 TYR A 8 -6.585 -4.070 -5.584 1.00 0.00 C ATOM 73 CD2 TYR A 8 -5.458 -4.393 -7.659 1.00 0.00 C ATOM 74 CE1 TYR A 8 -7.686 -3.573 -6.254 1.00 0.00 C ATOM 75 CE2 TYR A 8 -6.554 -3.895 -8.338 1.00 0.00 C ATOM 76 CZ TYR A 8 -7.666 -3.487 -7.631 1.00 0.00 C ATOM 77 OH TYR A 8 -8.760 -2.991 -8.301 1.00 0.00 O ATOM 0 HA TYR A 8 -4.338 -7.056 -6.261 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.165 -4.527 -4.575 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.351 -4.798 -6.103 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.604 -4.134 -4.506 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.590 -4.713 -8.216 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.558 -3.253 -5.703 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.540 -3.826 -9.416 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.583 -2.996 -9.265 1.00 0.00 H new ATOM 87 N VAL A 9 -1.992 -7.256 -5.288 1.00 0.00 N ATOM 88 CA VAL A 9 -0.738 -7.699 -4.692 1.00 0.00 C ATOM 89 C VAL A 9 0.429 -6.839 -5.165 1.00 0.00 C ATOM 90 O VAL A 9 0.551 -6.537 -6.353 1.00 0.00 O ATOM 91 CB VAL A 9 -0.445 -9.173 -5.029 1.00 0.00 C ATOM 92 CG1 VAL A 9 0.923 -9.579 -4.502 1.00 0.00 C ATOM 93 CG2 VAL A 9 -1.532 -10.074 -4.464 1.00 0.00 C ATOM 0 H VAL A 9 -1.967 -7.164 -6.304 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.847 -7.596 -3.612 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.438 -9.286 -6.113 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.113 -10.623 -4.749 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.689 -8.953 -4.959 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.948 -9.452 -3.420 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.309 -11.112 -4.711 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.573 -9.960 -3.381 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.494 -9.797 -4.894 1.00 0.00 H new ATOM 103 N CYS A 10 1.286 -6.446 -4.228 1.00 0.00 N ATOM 104 CA CYS A 10 2.444 -5.621 -4.548 1.00 0.00 C ATOM 105 C CYS A 10 3.323 -6.299 -5.596 1.00 0.00 C ATOM 106 O CYS A 10 3.378 -7.526 -5.674 1.00 0.00 O ATOM 107 CB CYS A 10 3.261 -5.341 -3.285 1.00 0.00 C ATOM 108 SG CYS A 10 4.200 -3.780 -3.338 1.00 0.00 S ATOM 0 H CYS A 10 1.200 -6.686 -3.240 1.00 0.00 H new ATOM 0 HA CYS A 10 2.084 -4.677 -4.957 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.588 -5.319 -2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.956 -6.165 -3.124 1.00 0.00 H new ATOM 0 HG CYS A 10 5.237 -3.871 -2.559 1.00 0.00 H new ATOM 113 N ALA A 11 4.008 -5.491 -6.398 1.00 0.00 N ATOM 114 CA ALA A 11 4.885 -6.011 -7.439 1.00 0.00 C ATOM 115 C ALA A 11 6.334 -6.058 -6.963 1.00 0.00 C ATOM 116 O ALA A 11 7.215 -6.548 -7.671 1.00 0.00 O ATOM 117 CB ALA A 11 4.769 -5.167 -8.699 1.00 0.00 C ATOM 0 H ALA A 11 3.972 -4.473 -6.347 1.00 0.00 H new ATOM 0 HA ALA A 11 4.571 -7.029 -7.668 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.430 -5.568 -9.468 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.740 -5.189 -9.058 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.054 -4.139 -8.476 1.00 0.00 H new ATOM 123 N LEU A 12 6.573 -5.547 -5.761 1.00 0.00 N ATOM 124 CA LEU A 12 7.916 -5.530 -5.191 1.00 0.00 C ATOM 125 C LEU A 12 8.055 -6.581 -4.094 1.00 0.00 C ATOM 126 O LEU A 12 8.772 -7.569 -4.254 1.00 0.00 O ATOM 127 CB LEU A 12 8.235 -4.144 -4.627 1.00 0.00 C ATOM 128 CG LEU A 12 8.098 -2.975 -5.604 1.00 0.00 C ATOM 129 CD1 LEU A 12 6.639 -2.572 -5.753 1.00 0.00 C ATOM 130 CD2 LEU A 12 8.935 -1.792 -5.140 1.00 0.00 C ATOM 0 H LEU A 12 5.855 -5.139 -5.162 1.00 0.00 H new ATOM 0 HA LEU A 12 8.624 -5.764 -5.986 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.579 -3.960 -3.777 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.256 -4.155 -4.245 1.00 0.00 H new ATOM 0 HG LEU A 12 8.466 -3.296 -6.579 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.561 -1.739 -6.452 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.065 -3.418 -6.131 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.244 -2.270 -4.783 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.826 -0.969 -5.847 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.597 -1.471 -4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.983 -2.087 -5.086 1.00 0.00 H new ATOM 142 N CYS A 13 7.363 -6.363 -2.981 1.00 0.00 N ATOM 143 CA CYS A 13 7.407 -7.291 -1.858 1.00 0.00 C ATOM 144 C CYS A 13 6.497 -8.490 -2.108 1.00 0.00 C ATOM 145 O CYS A 13 6.598 -9.512 -1.428 1.00 0.00 O ATOM 146 CB CYS A 13 6.993 -6.583 -0.567 1.00 0.00 C ATOM 147 SG CYS A 13 5.245 -6.072 -0.527 1.00 0.00 S ATOM 0 H CYS A 13 6.764 -5.551 -2.833 1.00 0.00 H new ATOM 0 HA CYS A 13 8.431 -7.649 -1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.186 -7.246 0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.621 -5.703 -0.431 1.00 0.00 H new ATOM 0 HG CYS A 13 5.167 -4.818 -0.193 1.00 0.00 H new ATOM 152 N LEU A 14 5.609 -8.358 -3.087 1.00 0.00 N ATOM 153 CA LEU A 14 4.681 -9.431 -3.428 1.00 0.00 C ATOM 154 C LEU A 14 3.770 -9.757 -2.249 1.00 0.00 C ATOM 155 O LEU A 14 3.531 -10.925 -1.940 1.00 0.00 O ATOM 156 CB LEU A 14 5.450 -10.682 -3.855 1.00 0.00 C ATOM 157 CG LEU A 14 5.991 -10.682 -5.285 1.00 0.00 C ATOM 158 CD1 LEU A 14 4.859 -10.491 -6.283 1.00 0.00 C ATOM 159 CD2 LEU A 14 7.045 -9.598 -5.457 1.00 0.00 C ATOM 0 H LEU A 14 5.512 -7.519 -3.659 1.00 0.00 H new ATOM 0 HA LEU A 14 4.062 -9.092 -4.259 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.287 -10.820 -3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.795 -11.545 -3.736 1.00 0.00 H new ATOM 0 HG LEU A 14 6.458 -11.648 -5.477 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.262 -10.494 -7.296 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.140 -11.303 -6.177 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.363 -9.539 -6.093 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.419 -9.613 -6.481 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.603 -8.624 -5.246 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.869 -9.779 -4.767 1.00 0.00 H new ATOM 171 N LYS A 15 3.262 -8.718 -1.594 1.00 0.00 N ATOM 172 CA LYS A 15 2.374 -8.893 -0.451 1.00 0.00 C ATOM 173 C LYS A 15 0.914 -8.766 -0.872 1.00 0.00 C ATOM 174 O LYS A 15 0.578 -7.978 -1.756 1.00 0.00 O ATOM 175 CB LYS A 15 2.696 -7.862 0.633 1.00 0.00 C ATOM 176 CG LYS A 15 2.081 -8.187 1.983 1.00 0.00 C ATOM 177 CD LYS A 15 2.079 -6.976 2.901 1.00 0.00 C ATOM 178 CE LYS A 15 1.692 -7.355 4.323 1.00 0.00 C ATOM 179 NZ LYS A 15 1.548 -6.157 5.196 1.00 0.00 N ATOM 0 H LYS A 15 3.451 -7.745 -1.836 1.00 0.00 H new ATOM 0 HA LYS A 15 2.532 -9.894 -0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.778 -7.790 0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.343 -6.883 0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.059 -8.540 1.843 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.637 -8.999 2.451 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.068 -6.517 2.902 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.382 -6.230 2.520 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.753 -7.909 4.309 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.448 -8.020 4.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.284 -6.457 6.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.451 -5.642 5.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.809 -5.535 4.812 1.00 0.00 H new ATOM 193 N LYS A 16 0.048 -9.544 -0.231 1.00 0.00 N ATOM 194 CA LYS A 16 -1.377 -9.517 -0.537 1.00 0.00 C ATOM 195 C LYS A 16 -2.072 -8.383 0.210 1.00 0.00 C ATOM 196 O LYS A 16 -1.790 -8.134 1.383 1.00 0.00 O ATOM 197 CB LYS A 16 -2.024 -10.855 -0.170 1.00 0.00 C ATOM 198 CG LYS A 16 -3.192 -11.231 -1.065 1.00 0.00 C ATOM 199 CD LYS A 16 -4.476 -10.549 -0.623 1.00 0.00 C ATOM 200 CE LYS A 16 -5.474 -10.445 -1.766 1.00 0.00 C ATOM 201 NZ LYS A 16 -6.163 -11.740 -2.021 1.00 0.00 N ATOM 0 H LYS A 16 0.309 -10.201 0.504 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.490 -9.347 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.270 -11.640 -0.222 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.368 -10.811 0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.967 -10.952 -2.095 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.330 -12.312 -1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.921 -11.108 0.200 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.248 -9.552 -0.246 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.214 -9.680 -1.533 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.958 -10.124 -2.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.835 -11.627 -2.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.459 -12.465 -2.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.677 -12.034 -1.166 1.00 0.00 H new ATOM 215 N PHE A 17 -2.982 -7.699 -0.475 1.00 0.00 N ATOM 216 CA PHE A 17 -3.718 -6.592 0.124 1.00 0.00 C ATOM 217 C PHE A 17 -5.223 -6.789 -0.035 1.00 0.00 C ATOM 218 O PHE A 17 -5.671 -7.742 -0.673 1.00 0.00 O ATOM 219 CB PHE A 17 -3.296 -5.267 -0.514 1.00 0.00 C ATOM 220 CG PHE A 17 -1.871 -4.889 -0.224 1.00 0.00 C ATOM 221 CD1 PHE A 17 -0.824 -5.585 -0.805 1.00 0.00 C ATOM 222 CD2 PHE A 17 -1.580 -3.838 0.631 1.00 0.00 C ATOM 223 CE1 PHE A 17 0.488 -5.239 -0.540 1.00 0.00 C ATOM 224 CE2 PHE A 17 -0.270 -3.488 0.899 1.00 0.00 C ATOM 225 CZ PHE A 17 0.765 -4.190 0.314 1.00 0.00 C ATOM 0 H PHE A 17 -3.228 -7.892 -1.446 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.483 -6.567 1.188 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.434 -5.332 -1.593 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.954 -4.475 -0.156 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.035 -6.407 -1.473 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.385 -3.286 1.093 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.296 -5.789 -1.001 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.056 -2.666 1.566 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.789 -3.919 0.524 1.00 0.00 H new ATOM 235 N VAL A 18 -5.998 -5.882 0.551 1.00 0.00 N ATOM 236 CA VAL A 18 -7.452 -5.954 0.474 1.00 0.00 C ATOM 237 C VAL A 18 -7.981 -5.148 -0.707 1.00 0.00 C ATOM 238 O VAL A 18 -8.931 -5.557 -1.375 1.00 0.00 O ATOM 239 CB VAL A 18 -8.108 -5.439 1.769 1.00 0.00 C ATOM 240 CG1 VAL A 18 -7.676 -4.009 2.054 1.00 0.00 C ATOM 241 CG2 VAL A 18 -9.623 -5.538 1.673 1.00 0.00 C ATOM 0 H VAL A 18 -5.643 -5.088 1.084 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.710 -7.004 0.337 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.777 -6.065 2.598 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.149 -3.662 2.973 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.593 -3.972 2.168 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.976 -3.366 1.226 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.071 -5.170 2.596 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.974 -4.937 0.834 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.911 -6.578 1.520 1.00 0.00 H new ATOM 251 N SER A 19 -7.360 -4.001 -0.959 1.00 0.00 N ATOM 252 CA SER A 19 -7.770 -3.135 -2.058 1.00 0.00 C ATOM 253 C SER A 19 -6.555 -2.546 -2.768 1.00 0.00 C ATOM 254 O SER A 19 -5.421 -2.706 -2.318 1.00 0.00 O ATOM 255 CB SER A 19 -8.668 -2.009 -1.540 1.00 0.00 C ATOM 256 OG SER A 19 -9.447 -1.456 -2.587 1.00 0.00 O ATOM 0 H SER A 19 -6.571 -3.649 -0.417 1.00 0.00 H new ATOM 0 HA SER A 19 -8.330 -3.737 -2.773 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.324 -2.393 -0.758 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.055 -1.229 -1.088 1.00 0.00 H new ATOM 0 HG SER A 19 -10.013 -0.740 -2.230 1.00 0.00 H new ATOM 262 N SER A 20 -6.802 -1.863 -3.882 1.00 0.00 N ATOM 263 CA SER A 20 -5.729 -1.253 -4.658 1.00 0.00 C ATOM 264 C SER A 20 -5.030 -0.161 -3.853 1.00 0.00 C ATOM 265 O SER A 20 -3.833 -0.246 -3.581 1.00 0.00 O ATOM 266 CB SER A 20 -6.281 -0.669 -5.960 1.00 0.00 C ATOM 267 OG SER A 20 -7.389 0.179 -5.709 1.00 0.00 O ATOM 0 H SER A 20 -7.736 -1.719 -4.267 1.00 0.00 H new ATOM 0 HA SER A 20 -5.000 -2.028 -4.896 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.498 -0.108 -6.471 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.581 -1.478 -6.626 1.00 0.00 H new ATOM 0 HG SER A 20 -7.723 0.541 -6.556 1.00 0.00 H new ATOM 273 N ILE A 21 -5.787 0.864 -3.477 1.00 0.00 N ATOM 274 CA ILE A 21 -5.242 1.973 -2.703 1.00 0.00 C ATOM 275 C ILE A 21 -4.335 1.469 -1.586 1.00 0.00 C ATOM 276 O ILE A 21 -3.145 1.784 -1.549 1.00 0.00 O ATOM 277 CB ILE A 21 -6.361 2.836 -2.091 1.00 0.00 C ATOM 278 CG1 ILE A 21 -7.113 3.589 -3.190 1.00 0.00 C ATOM 279 CG2 ILE A 21 -5.782 3.810 -1.075 1.00 0.00 C ATOM 280 CD1 ILE A 21 -8.213 2.775 -3.836 1.00 0.00 C ATOM 0 H ILE A 21 -6.780 0.950 -3.696 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.660 2.584 -3.393 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.066 2.181 -1.578 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.544 4.497 -2.768 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.404 3.900 -3.957 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.585 4.413 -0.651 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.287 3.254 -0.279 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.059 4.461 -1.566 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.703 3.372 -4.605 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.786 1.880 -4.288 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.944 2.486 -3.080 1.00 0.00 H new ATOM 292 N ARG A 22 -4.904 0.683 -0.677 1.00 0.00 N ATOM 293 CA ARG A 22 -4.147 0.135 0.441 1.00 0.00 C ATOM 294 C ARG A 22 -2.765 -0.328 -0.013 1.00 0.00 C ATOM 295 O ARG A 22 -1.786 -0.209 0.724 1.00 0.00 O ATOM 296 CB ARG A 22 -4.905 -1.033 1.075 1.00 0.00 C ATOM 297 CG ARG A 22 -6.288 -0.657 1.582 1.00 0.00 C ATOM 298 CD ARG A 22 -6.210 0.119 2.888 1.00 0.00 C ATOM 299 NE ARG A 22 -5.811 -0.731 4.007 1.00 0.00 N ATOM 300 CZ ARG A 22 -6.100 -0.461 5.275 1.00 0.00 C ATOM 301 NH1 ARG A 22 -6.789 0.629 5.583 1.00 0.00 N ATOM 302 NH2 ARG A 22 -5.702 -1.283 6.237 1.00 0.00 N ATOM 0 H ARG A 22 -5.887 0.412 -0.694 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.022 0.923 1.183 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.001 -1.834 0.342 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.318 -1.429 1.904 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.801 -0.057 0.831 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.881 -1.560 1.729 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.497 0.937 2.782 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.180 0.568 3.102 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.281 -1.579 3.803 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.098 1.262 4.846 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.010 0.834 6.557 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.173 -2.123 6.003 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.925 -1.075 7.210 1.00 0.00 H new ATOM 316 N LEU A 23 -2.695 -0.857 -1.229 1.00 0.00 N ATOM 317 CA LEU A 23 -1.434 -1.339 -1.782 1.00 0.00 C ATOM 318 C LEU A 23 -0.628 -0.191 -2.382 1.00 0.00 C ATOM 319 O LEU A 23 0.591 -0.126 -2.224 1.00 0.00 O ATOM 320 CB LEU A 23 -1.695 -2.405 -2.848 1.00 0.00 C ATOM 321 CG LEU A 23 -0.576 -2.625 -3.865 1.00 0.00 C ATOM 322 CD1 LEU A 23 0.687 -3.113 -3.172 1.00 0.00 C ATOM 323 CD2 LEU A 23 -1.015 -3.615 -4.935 1.00 0.00 C ATOM 0 H LEU A 23 -3.496 -0.963 -1.851 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.855 -1.780 -0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.893 -3.352 -2.345 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.602 -2.135 -3.389 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.357 -1.672 -4.347 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.473 -3.264 -3.912 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.012 -2.370 -2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.482 -4.055 -2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.206 -3.760 -5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.262 -4.569 -4.469 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.892 -3.226 -5.453 1.00 0.00 H new ATOM 335 N ARG A 24 -1.318 0.714 -3.068 1.00 0.00 N ATOM 336 CA ARG A 24 -0.666 1.860 -3.690 1.00 0.00 C ATOM 337 C ARG A 24 0.175 2.626 -2.673 1.00 0.00 C ATOM 338 O ARG A 24 1.386 2.770 -2.837 1.00 0.00 O ATOM 339 CB ARG A 24 -1.710 2.792 -4.311 1.00 0.00 C ATOM 340 CG ARG A 24 -2.132 2.385 -5.713 1.00 0.00 C ATOM 341 CD ARG A 24 -3.457 3.023 -6.102 1.00 0.00 C ATOM 342 NE ARG A 24 -3.307 4.438 -6.432 1.00 0.00 N ATOM 343 CZ ARG A 24 -4.302 5.316 -6.370 1.00 0.00 C ATOM 344 NH1 ARG A 24 -5.512 4.927 -5.994 1.00 0.00 N ATOM 345 NH2 ARG A 24 -4.087 6.587 -6.686 1.00 0.00 N ATOM 0 H ARG A 24 -2.328 0.676 -3.207 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.006 1.490 -4.475 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.590 2.817 -3.669 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.308 3.805 -4.341 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.362 2.679 -6.426 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.219 1.300 -5.768 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.877 2.494 -6.957 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.166 2.915 -5.281 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.388 4.770 -6.726 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.681 3.951 -5.751 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.274 5.604 -5.947 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.157 6.890 -6.977 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.851 7.261 -6.638 1.00 0.00 H new ATOM 359 N SER A 25 -0.477 3.116 -1.623 1.00 0.00 N ATOM 360 CA SER A 25 0.210 3.871 -0.582 1.00 0.00 C ATOM 361 C SER A 25 1.321 3.038 0.050 1.00 0.00 C ATOM 362 O SER A 25 2.412 3.540 0.320 1.00 0.00 O ATOM 363 CB SER A 25 -0.783 4.317 0.493 1.00 0.00 C ATOM 364 OG SER A 25 -1.342 5.580 0.179 1.00 0.00 O ATOM 0 H SER A 25 -1.479 3.004 -1.471 1.00 0.00 H new ATOM 0 HA SER A 25 0.657 4.752 -1.042 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.578 3.577 0.587 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.280 4.369 1.458 1.00 0.00 H new ATOM 0 HG SER A 25 -1.974 5.841 0.881 1.00 0.00 H new ATOM 370 N HIS A 26 1.035 1.761 0.283 1.00 0.00 N ATOM 371 CA HIS A 26 2.009 0.856 0.883 1.00 0.00 C ATOM 372 C HIS A 26 3.358 0.966 0.178 1.00 0.00 C ATOM 373 O HIS A 26 4.410 0.865 0.811 1.00 0.00 O ATOM 374 CB HIS A 26 1.504 -0.585 0.821 1.00 0.00 C ATOM 375 CG HIS A 26 2.602 -1.603 0.776 1.00 0.00 C ATOM 376 ND1 HIS A 26 2.998 -2.332 1.878 1.00 0.00 N ATOM 377 CD2 HIS A 26 3.388 -2.013 -0.247 1.00 0.00 C ATOM 378 CE1 HIS A 26 3.980 -3.146 1.535 1.00 0.00 C ATOM 379 NE2 HIS A 26 4.236 -2.972 0.251 1.00 0.00 N ATOM 0 H HIS A 26 0.137 1.330 0.065 1.00 0.00 H new ATOM 0 HA HIS A 26 2.139 1.142 1.927 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.875 -0.779 1.690 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.874 -0.703 -0.061 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.595 -2.255 2.812 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.355 -1.653 -1.265 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.487 -3.836 2.193 1.00 0.00 H new ATOM 387 N ILE A 27 3.319 1.172 -1.134 1.00 0.00 N ATOM 388 CA ILE A 27 4.538 1.296 -1.924 1.00 0.00 C ATOM 389 C ILE A 27 5.171 2.671 -1.746 1.00 0.00 C ATOM 390 O ILE A 27 6.375 2.842 -1.940 1.00 0.00 O ATOM 391 CB ILE A 27 4.266 1.058 -3.421 1.00 0.00 C ATOM 392 CG1 ILE A 27 3.431 -0.210 -3.615 1.00 0.00 C ATOM 393 CG2 ILE A 27 5.575 0.959 -4.188 1.00 0.00 C ATOM 394 CD1 ILE A 27 2.689 -0.249 -4.932 1.00 0.00 C ATOM 0 H ILE A 27 2.457 1.257 -1.672 1.00 0.00 H new ATOM 0 HA ILE A 27 5.227 0.532 -1.563 1.00 0.00 H new ATOM 0 HB ILE A 27 3.702 1.905 -3.812 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.085 -1.080 -3.550 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.712 -0.290 -2.800 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.366 0.791 -5.244 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.136 1.887 -4.072 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.163 0.129 -3.798 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.119 -1.175 -5.001 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.009 0.601 -4.992 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.404 -0.201 -5.754 1.00 0.00 H new ATOM 406 N ARG A 28 4.353 3.650 -1.373 1.00 0.00 N ATOM 407 CA ARG A 28 4.833 5.011 -1.168 1.00 0.00 C ATOM 408 C ARG A 28 5.309 5.209 0.268 1.00 0.00 C ATOM 409 O ARG A 28 6.013 6.172 0.571 1.00 0.00 O ATOM 410 CB ARG A 28 3.729 6.019 -1.494 1.00 0.00 C ATOM 411 CG ARG A 28 3.004 5.728 -2.798 1.00 0.00 C ATOM 412 CD ARG A 28 3.956 5.766 -3.984 1.00 0.00 C ATOM 413 NE ARG A 28 3.285 6.188 -5.211 1.00 0.00 N ATOM 414 CZ ARG A 28 3.716 5.877 -6.428 1.00 0.00 C ATOM 415 NH1 ARG A 28 4.810 5.144 -6.581 1.00 0.00 N ATOM 416 NH2 ARG A 28 3.051 6.299 -7.496 1.00 0.00 N ATOM 0 H ARG A 28 3.354 3.526 -1.207 1.00 0.00 H new ATOM 0 HA ARG A 28 5.676 5.177 -1.839 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.005 6.028 -0.680 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.164 7.017 -1.545 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.530 4.748 -2.741 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.209 6.459 -2.945 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.778 6.448 -3.767 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.392 4.778 -4.131 1.00 0.00 H new ATOM 0 HE ARG A 28 2.439 6.752 -5.129 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.323 4.817 -5.763 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.138 4.907 -7.517 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.208 6.863 -7.382 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.382 6.060 -8.431 1.00 0.00 H new ATOM 430 N GLU A 29 4.920 4.291 1.147 1.00 0.00 N ATOM 431 CA GLU A 29 5.306 4.367 2.551 1.00 0.00 C ATOM 432 C GLU A 29 6.303 3.265 2.901 1.00 0.00 C ATOM 433 O GLU A 29 7.368 3.530 3.458 1.00 0.00 O ATOM 434 CB GLU A 29 4.073 4.258 3.449 1.00 0.00 C ATOM 435 CG GLU A 29 2.896 5.091 2.970 1.00 0.00 C ATOM 436 CD GLU A 29 2.014 5.564 4.110 1.00 0.00 C ATOM 437 OE1 GLU A 29 2.472 6.412 4.903 1.00 0.00 O ATOM 438 OE2 GLU A 29 0.865 5.085 4.208 1.00 0.00 O ATOM 0 H GLU A 29 4.338 3.487 0.912 1.00 0.00 H new ATOM 0 HA GLU A 29 5.783 5.332 2.718 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.768 3.213 3.508 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.341 4.569 4.459 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.267 5.956 2.420 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.299 4.503 2.273 1.00 0.00 H new ATOM 445 N VAL A 30 5.948 2.027 2.570 1.00 0.00 N ATOM 446 CA VAL A 30 6.810 0.885 2.848 1.00 0.00 C ATOM 447 C VAL A 30 7.959 0.807 1.849 1.00 0.00 C ATOM 448 O VAL A 30 9.079 0.437 2.202 1.00 0.00 O ATOM 449 CB VAL A 30 6.020 -0.437 2.809 1.00 0.00 C ATOM 450 CG1 VAL A 30 6.901 -1.599 3.239 1.00 0.00 C ATOM 451 CG2 VAL A 30 4.781 -0.343 3.686 1.00 0.00 C ATOM 0 H VAL A 30 5.069 1.790 2.109 1.00 0.00 H new ATOM 0 HA VAL A 30 7.213 1.030 3.850 1.00 0.00 H new ATOM 0 HB VAL A 30 5.698 -0.617 1.783 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.325 -2.524 3.205 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.754 -1.678 2.565 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.256 -1.430 4.256 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.235 -1.286 3.647 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.078 -0.138 4.715 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.141 0.462 3.326 1.00 0.00 H new ATOM 461 N HIS A 31 7.674 1.160 0.599 1.00 0.00 N ATOM 462 CA HIS A 31 8.685 1.131 -0.452 1.00 0.00 C ATOM 463 C HIS A 31 9.114 2.546 -0.831 1.00 0.00 C ATOM 464 O HIS A 31 10.197 2.751 -1.379 1.00 0.00 O ATOM 465 CB HIS A 31 8.150 0.401 -1.683 1.00 0.00 C ATOM 466 CG HIS A 31 7.981 -1.073 -1.479 1.00 0.00 C ATOM 467 ND1 HIS A 31 8.914 -1.855 -0.831 1.00 0.00 N ATOM 468 CD2 HIS A 31 6.979 -1.908 -1.840 1.00 0.00 C ATOM 469 CE1 HIS A 31 8.494 -3.107 -0.803 1.00 0.00 C ATOM 470 NE2 HIS A 31 7.322 -3.166 -1.409 1.00 0.00 N ATOM 0 H HIS A 31 6.752 1.469 0.290 1.00 0.00 H new ATOM 0 HA HIS A 31 9.555 0.596 -0.071 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.189 0.833 -1.962 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.830 0.568 -2.518 1.00 0.00 H new ATOM 0 HD1 HIS A 31 9.792 -1.519 -0.435 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.077 -1.636 -2.369 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.019 -3.940 -0.360 1.00 0.00 H new ATOM 478 N GLY A 32 8.257 3.518 -0.537 1.00 0.00 N ATOM 479 CA GLY A 32 8.565 4.900 -0.855 1.00 0.00 C ATOM 480 C GLY A 32 9.097 5.066 -2.265 1.00 0.00 C ATOM 481 O GLY A 32 10.307 5.142 -2.474 1.00 0.00 O ATOM 0 H GLY A 32 7.355 3.373 -0.084 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.667 5.506 -0.735 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.301 5.277 -0.145 1.00 0.00 H new