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 124:sc= 2.24 USER MOD Set 1.2: A 13 CYS SG : rot -38:sc= 1.26 USER MOD Set 1.3: A 26 HIS : no HE2:sc= -0.177 K(o=1.3,f=-4) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.04! C(o=1.3!,f=-4.8!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -169:sc= 1.06 (180deg=0.84) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0561 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 -6.888 -1.722 -1.680 1.00 0.00 N ATOM 69 CA TYR A 8 -5.536 -2.160 -2.064 1.00 0.00 C ATOM 70 C TYR A 8 -4.821 -2.787 -0.859 1.00 0.00 C ATOM 71 O TYR A 8 -5.148 -2.450 0.275 1.00 0.00 O ATOM 72 CB TYR A 8 -4.752 -0.954 -2.614 1.00 0.00 C ATOM 73 CG TYR A 8 -5.419 -0.240 -3.776 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.423 0.719 -3.531 1.00 0.00 C ATOM 75 CD2 TYR A 8 -5.052 -0.547 -5.101 1.00 0.00 C ATOM 76 CE1 TYR A 8 -7.065 1.365 -4.604 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.685 0.105 -6.177 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.694 1.062 -5.932 1.00 0.00 C ATOM 79 OH TYR A 8 -7.305 1.683 -6.979 1.00 0.00 O ATOM 0 HA TYR A 8 -5.600 -2.920 -2.843 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.598 -0.239 -1.806 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.766 -1.293 -2.931 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.701 0.959 -2.515 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.285 -1.283 -5.292 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.841 2.092 -4.412 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.398 -0.128 -7.192 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.925 1.355 -7.821 1.00 0.00 H new ATOM 89 N VAL A 9 -3.864 -3.700 -1.060 1.00 0.00 N ATOM 90 CA VAL A 9 -3.227 -4.458 0.037 1.00 0.00 C ATOM 91 C VAL A 9 -1.699 -4.493 -0.090 1.00 0.00 C ATOM 92 O VAL A 9 -1.163 -4.652 -1.190 1.00 0.00 O ATOM 93 CB VAL A 9 -3.802 -5.888 0.132 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.370 -6.576 1.430 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.338 -5.917 0.143 1.00 0.00 C ATOM 0 H VAL A 9 -3.506 -3.938 -1.985 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.461 -3.930 0.962 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.417 -6.398 -0.751 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.791 -7.581 1.467 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.282 -6.637 1.465 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.729 -6.001 2.284 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.682 -6.949 0.211 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.706 -5.354 1.001 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.717 -5.468 -0.775 1.00 0.00 H new ATOM 105 N CYS A 10 -1.003 -4.384 1.048 1.00 0.00 N ATOM 106 CA CYS A 10 0.445 -4.551 1.172 1.00 0.00 C ATOM 107 C CYS A 10 0.891 -5.942 0.703 1.00 0.00 C ATOM 108 O CYS A 10 0.279 -6.955 1.041 1.00 0.00 O ATOM 109 CB CYS A 10 0.839 -4.255 2.624 1.00 0.00 C ATOM 110 SG CYS A 10 2.649 -4.176 2.815 1.00 0.00 S ATOM 0 H CYS A 10 -1.452 -4.169 1.939 1.00 0.00 H new ATOM 0 HA CYS A 10 0.963 -3.848 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.396 -3.310 2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.435 -5.028 3.278 1.00 0.00 H new ATOM 0 HG CYS A 10 2.981 -3.030 3.331 1.00 0.00 H new ATOM 115 N ALA A 11 1.981 -5.996 -0.060 1.00 0.00 N ATOM 116 CA ALA A 11 2.600 -7.243 -0.499 1.00 0.00 C ATOM 117 C ALA A 11 3.592 -7.808 0.541 1.00 0.00 C ATOM 118 O ALA A 11 4.069 -8.934 0.371 1.00 0.00 O ATOM 119 CB ALA A 11 3.237 -7.010 -1.877 1.00 0.00 C ATOM 0 H ALA A 11 2.465 -5.163 -0.395 1.00 0.00 H new ATOM 0 HA ALA A 11 1.836 -8.015 -0.592 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.705 -7.932 -2.222 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.468 -6.706 -2.587 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.991 -6.226 -1.802 1.00 0.00 H new ATOM 125 N LEU A 12 3.908 -7.049 1.605 1.00 0.00 N ATOM 126 CA LEU A 12 4.909 -7.432 2.609 1.00 0.00 C ATOM 127 C LEU A 12 4.255 -7.880 3.929 1.00 0.00 C ATOM 128 O LEU A 12 4.548 -8.966 4.430 1.00 0.00 O ATOM 129 CB LEU A 12 5.976 -6.342 2.858 1.00 0.00 C ATOM 130 CG LEU A 12 6.199 -5.157 1.891 1.00 0.00 C ATOM 131 CD1 LEU A 12 7.545 -4.526 2.235 1.00 0.00 C ATOM 132 CD2 LEU A 12 6.251 -5.393 0.385 1.00 0.00 C ATOM 0 H LEU A 12 3.471 -6.146 1.791 1.00 0.00 H new ATOM 0 HA LEU A 12 5.436 -8.287 2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.757 -5.910 3.834 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.933 -6.857 2.945 1.00 0.00 H new ATOM 0 HG LEU A 12 5.298 -4.564 2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.733 -3.684 1.569 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.529 -4.176 3.267 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.335 -5.267 2.115 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.415 -4.444 -0.126 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.067 -6.077 0.152 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.308 -5.827 0.052 1.00 0.00 H new ATOM 144 N CYS A 13 3.362 -7.037 4.465 1.00 0.00 N ATOM 145 CA CYS A 13 2.635 -7.253 5.736 1.00 0.00 C ATOM 146 C CYS A 13 1.120 -7.553 5.602 1.00 0.00 C ATOM 147 O CYS A 13 0.441 -7.799 6.604 1.00 0.00 O ATOM 148 CB CYS A 13 2.957 -6.143 6.752 1.00 0.00 C ATOM 149 SG CYS A 13 2.219 -4.539 6.327 1.00 0.00 S ATOM 0 H CYS A 13 3.113 -6.156 4.016 1.00 0.00 H new ATOM 0 HA CYS A 13 3.021 -8.192 6.133 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.603 -6.448 7.737 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.039 -6.029 6.824 1.00 0.00 H new ATOM 0 HG CYS A 13 2.262 -4.369 5.039 1.00 0.00 H new ATOM 154 N LEU A 14 0.596 -7.597 4.368 1.00 0.00 N ATOM 155 CA LEU A 14 -0.780 -7.997 4.018 1.00 0.00 C ATOM 156 C LEU A 14 -1.912 -7.121 4.614 1.00 0.00 C ATOM 157 O LEU A 14 -3.070 -7.543 4.675 1.00 0.00 O ATOM 158 CB LEU A 14 -0.981 -9.516 4.221 1.00 0.00 C ATOM 159 CG LEU A 14 0.131 -10.431 3.663 1.00 0.00 C ATOM 160 CD1 LEU A 14 -0.272 -11.895 3.849 1.00 0.00 C ATOM 161 CD2 LEU A 14 0.426 -10.202 2.178 1.00 0.00 C ATOM 0 H LEU A 14 1.144 -7.343 3.546 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.883 -7.790 2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.080 -9.709 5.289 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.925 -9.802 3.757 1.00 0.00 H new ATOM 0 HG LEU A 14 1.035 -10.185 4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.513 -12.541 3.455 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.414 -12.101 4.910 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.202 -12.087 3.315 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.217 -10.879 1.856 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.475 -10.392 1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.746 -9.171 2.025 1.00 0.00 H new ATOM 173 N LYS A 15 -1.598 -5.883 5.022 1.00 0.00 N ATOM 174 CA LYS A 15 -2.556 -4.854 5.470 1.00 0.00 C ATOM 175 C LYS A 15 -3.340 -4.228 4.305 1.00 0.00 C ATOM 176 O LYS A 15 -2.746 -3.929 3.270 1.00 0.00 O ATOM 177 CB LYS A 15 -1.771 -3.756 6.197 1.00 0.00 C ATOM 178 CG LYS A 15 -2.699 -2.644 6.700 1.00 0.00 C ATOM 179 CD LYS A 15 -1.980 -1.586 7.537 1.00 0.00 C ATOM 180 CE LYS A 15 -2.968 -0.503 7.992 1.00 0.00 C ATOM 181 NZ LYS A 15 -3.619 0.211 6.856 1.00 0.00 N ATOM 0 H LYS A 15 -0.633 -5.555 5.051 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.284 -5.330 6.126 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.231 -4.189 7.039 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.026 -3.333 5.524 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.172 -2.161 5.845 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.496 -3.088 7.296 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.517 -2.053 8.406 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.178 -1.134 6.953 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.737 -0.960 8.614 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.443 0.221 8.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.126 1.045 7.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.894 0.514 6.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.292 -0.427 6.385 1.00 0.00 H new ATOM 195 N LYS A 16 -4.632 -3.934 4.503 1.00 0.00 N ATOM 196 CA LYS A 16 -5.505 -3.239 3.534 1.00 0.00 C ATOM 197 C LYS A 16 -5.485 -1.700 3.662 1.00 0.00 C ATOM 198 O LYS A 16 -5.251 -1.153 4.745 1.00 0.00 O ATOM 199 CB LYS A 16 -6.920 -3.842 3.627 1.00 0.00 C ATOM 200 CG LYS A 16 -7.813 -3.490 2.425 1.00 0.00 C ATOM 201 CD LYS A 16 -9.100 -4.322 2.437 1.00 0.00 C ATOM 202 CE LYS A 16 -9.878 -4.093 1.137 1.00 0.00 C ATOM 203 NZ LYS A 16 -11.128 -4.892 1.104 1.00 0.00 N ATOM 0 H LYS A 16 -5.118 -4.178 5.366 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.110 -3.408 2.532 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.841 -4.926 3.706 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.398 -3.490 4.541 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.061 -2.429 2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.268 -3.669 1.498 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.859 -5.379 2.546 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.715 -4.045 3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.119 -3.035 1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.252 -4.359 0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.630 -4.714 0.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.896 -5.903 1.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.735 -4.620 1.903 1.00 0.00 H new ATOM 217 N PHE A 17 -5.744 -1.018 2.546 1.00 0.00 N ATOM 218 CA PHE A 17 -5.700 0.436 2.340 1.00 0.00 C ATOM 219 C PHE A 17 -6.843 0.939 1.443 1.00 0.00 C ATOM 220 O PHE A 17 -7.333 0.228 0.562 1.00 0.00 O ATOM 221 CB PHE A 17 -4.359 0.826 1.695 1.00 0.00 C ATOM 222 CG PHE A 17 -3.173 0.634 2.610 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.500 -0.602 2.638 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.781 1.673 3.473 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.460 -0.806 3.558 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.726 1.474 4.379 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.084 0.225 4.432 1.00 0.00 C ATOM 0 H PHE A 17 -6.012 -1.505 1.691 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.812 0.901 3.320 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.212 0.232 0.793 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.404 1.870 1.385 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.783 -1.389 1.955 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.291 2.624 3.439 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.949 -1.757 3.593 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.410 2.276 5.030 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.295 0.058 5.151 1.00 0.00 H new ATOM 237 N VAL A 18 -7.211 2.212 1.631 1.00 0.00 N ATOM 238 CA VAL A 18 -8.244 2.933 0.860 1.00 0.00 C ATOM 239 C VAL A 18 -7.807 3.295 -0.572 1.00 0.00 C ATOM 240 O VAL A 18 -8.648 3.423 -1.462 1.00 0.00 O ATOM 241 CB VAL A 18 -8.691 4.178 1.663 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.569 5.206 1.883 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.886 4.905 1.039 1.00 0.00 C ATOM 0 H VAL A 18 -6.784 2.795 2.351 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.091 2.260 0.724 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.984 3.761 2.627 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.956 6.051 2.453 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.752 4.740 2.434 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.202 5.557 0.918 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.148 5.768 1.652 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.625 5.239 0.035 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.737 4.226 0.986 1.00 0.00 H new ATOM 253 N SER A 19 -6.499 3.446 -0.812 1.00 0.00 N ATOM 254 CA SER A 19 -5.919 3.898 -2.086 1.00 0.00 C ATOM 255 C SER A 19 -4.536 3.289 -2.330 1.00 0.00 C ATOM 256 O SER A 19 -3.785 3.020 -1.387 1.00 0.00 O ATOM 257 CB SER A 19 -5.847 5.432 -2.084 1.00 0.00 C ATOM 258 OG SER A 19 -5.112 5.931 -3.191 1.00 0.00 O ATOM 0 H SER A 19 -5.791 3.251 -0.104 1.00 0.00 H new ATOM 0 HA SER A 19 -6.559 3.560 -2.901 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.857 5.842 -2.104 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.383 5.772 -1.158 1.00 0.00 H new ATOM 0 HG SER A 19 -5.091 6.910 -3.155 1.00 0.00 H new ATOM 264 N SER A 20 -4.165 3.127 -3.603 1.00 0.00 N ATOM 265 CA SER A 20 -2.822 2.716 -4.025 1.00 0.00 C ATOM 266 C SER A 20 -1.741 3.701 -3.571 1.00 0.00 C ATOM 267 O SER A 20 -0.632 3.282 -3.252 1.00 0.00 O ATOM 268 CB SER A 20 -2.777 2.559 -5.549 1.00 0.00 C ATOM 269 OG SER A 20 -3.164 3.764 -6.195 1.00 0.00 O ATOM 0 H SER A 20 -4.802 3.281 -4.385 1.00 0.00 H new ATOM 0 HA SER A 20 -2.612 1.759 -3.547 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.770 2.282 -5.860 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.439 1.749 -5.855 1.00 0.00 H new ATOM 0 HG SER A 20 -3.126 3.641 -7.167 1.00 0.00 H new ATOM 275 N ILE A 21 -2.056 4.996 -3.447 1.00 0.00 N ATOM 276 CA ILE A 21 -1.122 6.024 -2.960 1.00 0.00 C ATOM 277 C ILE A 21 -0.812 5.829 -1.467 1.00 0.00 C ATOM 278 O ILE A 21 0.349 5.891 -1.057 1.00 0.00 O ATOM 279 CB ILE A 21 -1.688 7.436 -3.248 1.00 0.00 C ATOM 280 CG1 ILE A 21 -2.048 7.659 -4.737 1.00 0.00 C ATOM 281 CG2 ILE A 21 -0.707 8.522 -2.770 1.00 0.00 C ATOM 282 CD1 ILE A 21 -0.915 7.412 -5.743 1.00 0.00 C ATOM 0 H ILE A 21 -2.977 5.366 -3.684 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.179 5.922 -3.497 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.619 7.512 -2.686 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.883 7.006 -4.991 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.398 8.684 -4.857 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.123 9.507 -2.982 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.545 8.419 -1.697 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.243 8.410 -3.293 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.279 7.598 -6.754 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.084 8.084 -5.527 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.577 6.379 -5.663 1.00 0.00 H new ATOM 294 N ARG A 22 -1.837 5.517 -0.662 1.00 0.00 N ATOM 295 CA ARG A 22 -1.706 5.227 0.780 1.00 0.00 C ATOM 296 C ARG A 22 -0.859 3.971 1.011 1.00 0.00 C ATOM 297 O ARG A 22 0.018 3.967 1.873 1.00 0.00 O ATOM 298 CB ARG A 22 -3.104 5.069 1.411 1.00 0.00 C ATOM 299 CG ARG A 22 -4.004 6.315 1.301 1.00 0.00 C ATOM 300 CD ARG A 22 -3.647 7.450 2.264 1.00 0.00 C ATOM 301 NE ARG A 22 -3.887 7.090 3.679 1.00 0.00 N ATOM 302 CZ ARG A 22 -4.983 7.302 4.387 1.00 0.00 C ATOM 303 NH1 ARG A 22 -6.042 7.873 3.884 1.00 0.00 N ATOM 304 NH2 ARG A 22 -5.038 6.939 5.636 1.00 0.00 N ATOM 0 H ARG A 22 -2.799 5.457 -0.997 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.196 6.063 1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.610 4.229 0.935 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.986 4.815 2.464 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.953 6.694 0.280 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.037 6.017 1.480 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.598 7.716 2.133 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.234 8.333 2.013 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.119 6.625 4.163 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.045 8.175 2.910 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.868 8.018 4.465 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.233 6.489 6.072 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.886 7.105 6.178 1.00 0.00 H new ATOM 318 N LEU A 23 -1.063 2.948 0.179 1.00 0.00 N ATOM 319 CA LEU A 23 -0.276 1.715 0.147 1.00 0.00 C ATOM 320 C LEU A 23 1.186 1.982 -0.251 1.00 0.00 C ATOM 321 O LEU A 23 2.103 1.533 0.436 1.00 0.00 O ATOM 322 CB LEU A 23 -0.989 0.735 -0.807 1.00 0.00 C ATOM 323 CG LEU A 23 -0.133 -0.449 -1.282 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.376 -1.303 -0.129 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.956 -1.344 -2.207 1.00 0.00 C ATOM 0 H LEU A 23 -1.809 2.956 -0.517 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.218 1.272 1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.875 0.345 -0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.333 1.288 -1.681 1.00 0.00 H new ATOM 0 HG LEU A 23 0.726 -0.025 -1.802 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.975 -2.125 -0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.989 -0.692 0.534 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.471 -1.705 0.428 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.344 -2.182 -2.541 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.826 -1.721 -1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.286 -0.768 -3.072 1.00 0.00 H new ATOM 337 N ARG A 24 1.428 2.740 -1.330 1.00 0.00 N ATOM 338 CA ARG A 24 2.785 3.057 -1.805 1.00 0.00 C ATOM 339 C ARG A 24 3.606 3.729 -0.712 1.00 0.00 C ATOM 340 O ARG A 24 4.675 3.237 -0.351 1.00 0.00 O ATOM 341 CB ARG A 24 2.713 3.953 -3.052 1.00 0.00 C ATOM 342 CG ARG A 24 2.385 3.142 -4.315 1.00 0.00 C ATOM 343 CD ARG A 24 1.980 4.063 -5.472 1.00 0.00 C ATOM 344 NE ARG A 24 1.604 3.287 -6.668 1.00 0.00 N ATOM 345 CZ ARG A 24 1.187 3.773 -7.825 1.00 0.00 C ATOM 346 NH1 ARG A 24 1.089 5.053 -8.048 1.00 0.00 N ATOM 347 NH2 ARG A 24 0.859 2.968 -8.796 1.00 0.00 N ATOM 0 H ARG A 24 0.689 3.152 -1.899 1.00 0.00 H new ATOM 0 HA ARG A 24 3.281 2.123 -2.069 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.954 4.721 -2.905 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.665 4.467 -3.186 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.252 2.548 -4.605 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.576 2.443 -4.102 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.143 4.690 -5.165 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.807 4.731 -5.714 1.00 0.00 H new ATOM 0 HE ARG A 24 1.673 2.272 -6.596 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.338 5.719 -7.316 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.763 5.389 -8.954 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.923 1.958 -8.665 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.538 3.348 -9.687 1.00 0.00 H new ATOM 361 N SER A 25 3.073 4.805 -0.140 1.00 0.00 N ATOM 362 CA SER A 25 3.728 5.576 0.919 1.00 0.00 C ATOM 363 C SER A 25 3.903 4.783 2.221 1.00 0.00 C ATOM 364 O SER A 25 4.954 4.910 2.849 1.00 0.00 O ATOM 365 CB SER A 25 2.931 6.858 1.160 1.00 0.00 C ATOM 366 OG SER A 25 3.128 7.753 0.075 1.00 0.00 O ATOM 0 H SER A 25 2.159 5.174 -0.402 1.00 0.00 H new ATOM 0 HA SER A 25 4.737 5.818 0.585 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.871 6.625 1.265 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.248 7.325 2.092 1.00 0.00 H new ATOM 0 HG SER A 25 2.615 8.573 0.230 1.00 0.00 H new ATOM 372 N HIS A 26 2.965 3.890 2.578 1.00 0.00 N ATOM 373 CA HIS A 26 3.141 2.932 3.681 1.00 0.00 C ATOM 374 C HIS A 26 4.421 2.107 3.510 1.00 0.00 C ATOM 375 O HIS A 26 5.195 1.980 4.458 1.00 0.00 O ATOM 376 CB HIS A 26 1.923 2.000 3.798 1.00 0.00 C ATOM 377 CG HIS A 26 2.198 0.696 4.515 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.136 0.484 5.872 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.534 -0.503 3.936 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.389 -0.811 6.112 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.642 -1.474 4.958 1.00 0.00 N ATOM 0 H HIS A 26 2.063 3.812 2.109 1.00 0.00 H new ATOM 0 HA HIS A 26 3.230 3.510 4.601 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.127 2.528 4.323 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.553 1.779 2.797 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.932 1.192 6.577 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.689 -0.675 2.881 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.391 -1.264 7.092 1.00 0.00 H new ATOM 389 N ILE A 27 4.684 1.572 2.309 1.00 0.00 N ATOM 390 CA ILE A 27 5.900 0.784 2.084 1.00 0.00 C ATOM 391 C ILE A 27 7.145 1.657 2.287 1.00 0.00 C ATOM 392 O ILE A 27 8.093 1.220 2.937 1.00 0.00 O ATOM 393 CB ILE A 27 5.904 0.071 0.712 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.675 -0.840 0.493 1.00 0.00 C ATOM 395 CG2 ILE A 27 7.190 -0.752 0.590 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.475 -1.188 -0.985 1.00 0.00 C ATOM 0 H ILE A 27 4.081 1.669 1.492 1.00 0.00 H new ATOM 0 HA ILE A 27 5.919 -0.013 2.827 1.00 0.00 H new ATOM 0 HB ILE A 27 5.856 0.841 -0.058 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.797 -1.758 1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.783 -0.342 0.872 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.206 -1.261 -0.374 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.053 -0.091 0.666 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.227 -1.491 1.391 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.600 -1.830 -1.093 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.326 -0.272 -1.557 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.356 -1.710 -1.358 1.00 0.00 H new ATOM 408 N ARG A 28 7.148 2.904 1.807 1.00 0.00 N ATOM 409 CA ARG A 28 8.322 3.784 1.942 1.00 0.00 C ATOM 410 C ARG A 28 8.599 4.192 3.393 1.00 0.00 C ATOM 411 O ARG A 28 9.762 4.264 3.786 1.00 0.00 O ATOM 412 CB ARG A 28 8.174 5.047 1.085 1.00 0.00 C ATOM 413 CG ARG A 28 7.711 4.852 -0.368 1.00 0.00 C ATOM 414 CD ARG A 28 8.443 3.755 -1.143 1.00 0.00 C ATOM 415 NE ARG A 28 8.002 3.718 -2.552 1.00 0.00 N ATOM 416 CZ ARG A 28 8.563 3.046 -3.543 1.00 0.00 C ATOM 417 NH1 ARG A 28 9.638 2.330 -3.379 1.00 0.00 N ATOM 418 NH2 ARG A 28 8.045 3.083 -4.737 1.00 0.00 N ATOM 0 H ARG A 28 6.357 3.329 1.323 1.00 0.00 H new ATOM 0 HA ARG A 28 9.170 3.198 1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.466 5.712 1.580 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.135 5.560 1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.645 4.623 -0.365 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.833 5.795 -0.901 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.518 3.929 -1.099 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.258 2.788 -0.675 1.00 0.00 H new ATOM 0 HE ARG A 28 7.177 4.270 -2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.078 2.273 -2.460 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.040 1.826 -4.169 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.203 3.632 -4.911 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.481 2.563 -5.498 1.00 0.00 H new ATOM 432 N GLU A 29 7.560 4.449 4.193 1.00 0.00 N ATOM 433 CA GLU A 29 7.712 4.959 5.567 1.00 0.00 C ATOM 434 C GLU A 29 7.802 3.862 6.644 1.00 0.00 C ATOM 435 O GLU A 29 8.484 4.052 7.654 1.00 0.00 O ATOM 436 CB GLU A 29 6.618 5.994 5.877 1.00 0.00 C ATOM 437 CG GLU A 29 5.234 5.432 6.212 1.00 0.00 C ATOM 438 CD GLU A 29 4.180 6.555 6.289 1.00 0.00 C ATOM 439 OE1 GLU A 29 4.168 7.309 7.294 1.00 0.00 O ATOM 440 OE2 GLU A 29 3.347 6.687 5.360 1.00 0.00 O ATOM 0 H GLU A 29 6.590 4.311 3.911 1.00 0.00 H new ATOM 0 HA GLU A 29 8.683 5.454 5.607 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.952 6.605 6.715 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.520 6.657 5.018 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.940 4.705 5.454 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.274 4.902 7.163 1.00 0.00 H new ATOM 447 N VAL A 30 7.149 2.715 6.426 1.00 0.00 N ATOM 448 CA VAL A 30 7.090 1.592 7.387 1.00 0.00 C ATOM 449 C VAL A 30 8.052 0.457 7.030 1.00 0.00 C ATOM 450 O VAL A 30 8.654 -0.133 7.929 1.00 0.00 O ATOM 451 CB VAL A 30 5.648 1.056 7.556 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.540 0.053 8.713 1.00 0.00 C ATOM 453 CG2 VAL A 30 4.650 2.185 7.845 1.00 0.00 C ATOM 0 H VAL A 30 6.636 2.531 5.564 1.00 0.00 H new ATOM 0 HA VAL A 30 7.416 1.999 8.344 1.00 0.00 H new ATOM 0 HB VAL A 30 5.409 0.569 6.611 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.511 -0.298 8.796 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.198 -0.795 8.522 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.834 0.538 9.644 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.650 1.767 7.957 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.935 2.696 8.765 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.656 2.896 7.019 1.00 0.00 H new ATOM 463 N HIS A 31 8.243 0.167 5.738 1.00 0.00 N ATOM 464 CA HIS A 31 9.117 -0.922 5.275 1.00 0.00 C ATOM 465 C HIS A 31 10.447 -0.425 4.670 1.00 0.00 C ATOM 466 O HIS A 31 11.394 -1.205 4.543 1.00 0.00 O ATOM 467 CB HIS A 31 8.342 -1.816 4.301 1.00 0.00 C ATOM 468 CG HIS A 31 7.089 -2.446 4.869 1.00 0.00 C ATOM 469 ND1 HIS A 31 7.019 -3.296 5.947 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.854 -2.456 4.279 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.781 -3.808 6.007 1.00 0.00 C ATOM 472 NE2 HIS A 31 5.009 -3.314 5.010 1.00 0.00 N ATOM 0 H HIS A 31 7.795 0.682 4.980 1.00 0.00 H new ATOM 0 HA HIS A 31 9.408 -1.508 6.147 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.069 -1.224 3.427 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.004 -2.609 3.954 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.573 -1.898 3.398 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.445 -4.517 6.749 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.027 -3.519 4.828 1.00 0.00 H new ATOM 480 N GLY A 32 10.547 0.866 4.330 1.00 0.00 N ATOM 481 CA GLY A 32 11.782 1.517 3.885 1.00 0.00 C ATOM 482 C GLY A 32 12.313 1.097 2.511 1.00 0.00 C ATOM 483 O GLY A 32 13.516 1.222 2.263 1.00 0.00 O ATOM 0 H GLY A 32 9.750 1.502 4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.616 2.594 3.873 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.558 1.322 4.626 1.00 0.00 H new