USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 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 17 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 SER OG : rot 150:sc= 0 USER MOD Set 2.1: A 12 CYS SG : rot 70:sc= 0.29 USER MOD Set 2.2: A 15 CYS SG : rot -47:sc= -3.43! USER MOD Set 2.3: A 28 HIS : no HE2:sc= -4.51 K(o=-7.1,f=-14!) USER MOD Set 2.4: A 32 HIS : no HD1:sc= 0.568 K(o=-7.1,f=-14!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -164:sc=-0.00761 (180deg=-0.0943) USER MOD Single : A 14 GLN : amide:sc= -2.79 K(o=-2.8,f=-4.7!) USER MOD Single : A 16 SER OG : rot -54:sc= 0.0505 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.531 K(o=-0.53,f=-3.4!) USER MOD Single : A 26 ASN : amide:sc= -1.82! C(o=-1.8!,f=-2.9!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.524 -8.785 -6.403 1.00 0.00 N ATOM 89 CA PRO A 9 -8.504 -8.493 -7.839 1.00 0.00 C ATOM 90 C PRO A 9 -7.369 -7.551 -8.224 1.00 0.00 C ATOM 91 O PRO A 9 -6.606 -7.827 -9.150 1.00 0.00 O ATOM 92 CB PRO A 9 -9.859 -7.826 -8.085 1.00 0.00 C ATOM 93 CG PRO A 9 -10.237 -7.240 -6.769 1.00 0.00 C ATOM 94 CD PRO A 9 -9.677 -8.167 -5.726 1.00 0.00 C ATOM 0 HA PRO A 9 -8.341 -9.391 -8.435 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.788 -7.058 -8.855 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.601 -8.549 -8.424 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.829 -6.235 -6.658 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.320 -7.156 -6.676 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.374 -7.627 -4.829 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.409 -8.913 -5.417 1.00 0.00 H new ATOM 102 N TYR A 10 -7.262 -6.438 -7.507 1.00 0.00 N ATOM 103 CA TYR A 10 -6.220 -5.453 -7.774 1.00 0.00 C ATOM 104 C TYR A 10 -4.872 -5.927 -7.239 1.00 0.00 C ATOM 105 O TYR A 10 -4.784 -6.473 -6.139 1.00 0.00 O ATOM 106 CB TYR A 10 -6.587 -4.108 -7.145 1.00 0.00 C ATOM 107 CG TYR A 10 -7.961 -3.612 -7.534 1.00 0.00 C ATOM 108 CD1 TYR A 10 -9.083 -3.961 -6.792 1.00 0.00 C ATOM 109 CD2 TYR A 10 -8.138 -2.794 -8.643 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.341 -3.511 -7.144 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.392 -2.338 -9.002 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.490 -2.700 -8.250 1.00 0.00 C ATOM 113 OH TYR A 10 -11.741 -2.249 -8.603 1.00 0.00 O ATOM 0 H TYR A 10 -7.884 -6.195 -6.736 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.139 -5.331 -8.854 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.536 -4.198 -6.060 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.845 -3.365 -7.438 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.970 -4.595 -5.925 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.281 -2.510 -9.235 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.203 -3.792 -6.557 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.512 -1.702 -9.866 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.673 -1.688 -9.404 1.00 0.00 H new ATOM 123 N LYS A 11 -3.823 -5.714 -8.026 1.00 0.00 N ATOM 124 CA LYS A 11 -2.478 -6.116 -7.633 1.00 0.00 C ATOM 125 C LYS A 11 -1.478 -4.993 -7.888 1.00 0.00 C ATOM 126 O LYS A 11 -1.640 -4.203 -8.819 1.00 0.00 O ATOM 127 CB LYS A 11 -2.055 -7.373 -8.398 1.00 0.00 C ATOM 128 CG LYS A 11 -2.554 -8.663 -7.770 1.00 0.00 C ATOM 129 CD LYS A 11 -4.014 -8.918 -8.106 1.00 0.00 C ATOM 130 CE LYS A 11 -4.322 -10.407 -8.159 1.00 0.00 C ATOM 131 NZ LYS A 11 -3.755 -11.048 -9.377 1.00 0.00 N ATOM 0 H LYS A 11 -3.879 -5.265 -8.940 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.489 -6.334 -6.565 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.427 -7.309 -9.420 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.967 -7.404 -8.456 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.948 -9.498 -8.121 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.432 -8.613 -6.688 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.649 -8.440 -7.360 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.252 -8.462 -9.067 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.918 -10.893 -7.271 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.402 -10.555 -8.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.201 -11.976 -9.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.938 -10.444 -10.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.729 -11.172 -9.259 1.00 0.00 H new ATOM 145 N CYS A 12 -0.442 -4.928 -7.058 1.00 0.00 N ATOM 146 CA CYS A 12 0.585 -3.903 -7.194 1.00 0.00 C ATOM 147 C CYS A 12 1.592 -4.282 -8.276 1.00 0.00 C ATOM 148 O CYS A 12 2.213 -5.345 -8.236 1.00 0.00 O ATOM 149 CB CYS A 12 1.306 -3.695 -5.861 1.00 0.00 C ATOM 150 SG CYS A 12 2.451 -2.278 -5.849 1.00 0.00 S ATOM 0 H CYS A 12 -0.292 -5.574 -6.283 1.00 0.00 H new ATOM 0 HA CYS A 12 0.098 -2.972 -7.486 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.563 -3.555 -5.076 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.862 -4.600 -5.616 1.00 0.00 H new ATOM 0 HG CYS A 12 1.771 -1.171 -5.892 1.00 0.00 H new ATOM 155 N PRO A 13 1.759 -3.393 -9.266 1.00 0.00 N ATOM 156 CA PRO A 13 2.690 -3.611 -10.377 1.00 0.00 C ATOM 157 C PRO A 13 4.148 -3.540 -9.935 1.00 0.00 C ATOM 158 O PRO A 13 5.059 -3.737 -10.738 1.00 0.00 O ATOM 159 CB PRO A 13 2.367 -2.466 -11.341 1.00 0.00 C ATOM 160 CG PRO A 13 1.791 -1.397 -10.478 1.00 0.00 C ATOM 161 CD PRO A 13 1.053 -2.106 -9.377 1.00 0.00 C ATOM 0 HA PRO A 13 2.575 -4.602 -10.816 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.262 -2.119 -11.858 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.659 -2.781 -12.107 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.575 -0.758 -10.073 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.119 -0.755 -11.048 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.090 -1.546 -8.443 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.000 -2.245 -9.624 1.00 0.00 H new ATOM 169 N GLN A 14 4.359 -3.257 -8.653 1.00 0.00 N ATOM 170 CA GLN A 14 5.707 -3.160 -8.105 1.00 0.00 C ATOM 171 C GLN A 14 6.001 -4.329 -7.172 1.00 0.00 C ATOM 172 O GLN A 14 6.923 -5.110 -7.408 1.00 0.00 O ATOM 173 CB GLN A 14 5.882 -1.838 -7.357 1.00 0.00 C ATOM 174 CG GLN A 14 5.518 -0.616 -8.186 1.00 0.00 C ATOM 175 CD GLN A 14 6.279 0.625 -7.761 1.00 0.00 C ATOM 176 OE1 GLN A 14 5.688 1.679 -7.525 1.00 0.00 O ATOM 177 NE2 GLN A 14 7.598 0.506 -7.662 1.00 0.00 N ATOM 0 H GLN A 14 3.615 -3.091 -7.976 1.00 0.00 H new ATOM 0 HA GLN A 14 6.413 -3.196 -8.935 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.265 -1.854 -6.459 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.918 -1.749 -7.030 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.722 -0.821 -9.237 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.448 -0.429 -8.100 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.046 -0.387 -7.867 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.163 1.308 -7.381 1.00 0.00 H new ATOM 186 N CYS A 15 5.211 -4.445 -6.109 1.00 0.00 N ATOM 187 CA CYS A 15 5.386 -5.518 -5.138 1.00 0.00 C ATOM 188 C CYS A 15 4.178 -6.450 -5.134 1.00 0.00 C ATOM 189 O CYS A 15 3.262 -6.300 -5.943 1.00 0.00 O ATOM 190 CB CYS A 15 5.602 -4.938 -3.739 1.00 0.00 C ATOM 191 SG CYS A 15 4.072 -4.382 -2.921 1.00 0.00 S ATOM 0 H CYS A 15 4.443 -3.808 -5.899 1.00 0.00 H new ATOM 0 HA CYS A 15 6.266 -6.094 -5.425 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.082 -5.692 -3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.291 -4.096 -3.809 1.00 0.00 H new ATOM 0 HG CYS A 15 3.370 -3.670 -3.752 1.00 0.00 H new ATOM 196 N SER A 16 4.183 -7.412 -4.217 1.00 0.00 N ATOM 197 CA SER A 16 3.089 -8.371 -4.109 1.00 0.00 C ATOM 198 C SER A 16 1.957 -7.809 -3.255 1.00 0.00 C ATOM 199 O SER A 16 1.303 -8.541 -2.512 1.00 0.00 O ATOM 200 CB SER A 16 3.593 -9.685 -3.508 1.00 0.00 C ATOM 201 OG SER A 16 2.713 -10.754 -3.811 1.00 0.00 O ATOM 0 H SER A 16 4.932 -7.548 -3.538 1.00 0.00 H new ATOM 0 HA SER A 16 2.705 -8.562 -5.111 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.588 -9.908 -3.894 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.687 -9.582 -2.427 1.00 0.00 H new ATOM 0 HG SER A 16 1.804 -10.519 -3.531 1.00 0.00 H new ATOM 207 N TYR A 17 1.730 -6.505 -3.368 1.00 0.00 N ATOM 208 CA TYR A 17 0.679 -5.843 -2.605 1.00 0.00 C ATOM 209 C TYR A 17 -0.633 -5.828 -3.385 1.00 0.00 C ATOM 210 O TYR A 17 -0.670 -5.434 -4.550 1.00 0.00 O ATOM 211 CB TYR A 17 1.095 -4.413 -2.258 1.00 0.00 C ATOM 212 CG TYR A 17 -0.033 -3.572 -1.703 1.00 0.00 C ATOM 213 CD1 TYR A 17 -1.020 -3.062 -2.537 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.111 -3.287 -0.345 1.00 0.00 C ATOM 215 CE1 TYR A 17 -2.052 -2.292 -2.035 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.140 -2.520 0.166 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.108 -2.025 -0.683 1.00 0.00 C ATOM 218 OH TYR A 17 -3.133 -1.259 -0.178 1.00 0.00 O ATOM 0 H TYR A 17 2.260 -5.885 -3.981 1.00 0.00 H new ATOM 0 HA TYR A 17 0.527 -6.404 -1.683 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.905 -4.446 -1.529 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.490 -3.931 -3.152 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.980 -3.271 -3.596 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.646 -3.672 0.322 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.810 -1.902 -2.698 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.186 -2.309 1.224 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.025 -1.167 0.792 1.00 0.00 H new ATOM 228 N ALA A 18 -1.707 -6.260 -2.732 1.00 0.00 N ATOM 229 CA ALA A 18 -3.021 -6.294 -3.361 1.00 0.00 C ATOM 230 C ALA A 18 -4.086 -5.711 -2.440 1.00 0.00 C ATOM 231 O ALA A 18 -4.050 -5.914 -1.226 1.00 0.00 O ATOM 232 CB ALA A 18 -3.382 -7.720 -3.752 1.00 0.00 C ATOM 0 H ALA A 18 -1.692 -6.591 -1.767 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.981 -5.681 -4.261 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.366 -7.731 -4.221 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.641 -8.103 -4.454 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.397 -8.349 -2.862 1.00 0.00 H new ATOM 238 N SER A 19 -5.034 -4.984 -3.023 1.00 0.00 N ATOM 239 CA SER A 19 -6.107 -4.366 -2.253 1.00 0.00 C ATOM 240 C SER A 19 -7.439 -4.483 -2.988 1.00 0.00 C ATOM 241 O SER A 19 -7.574 -4.034 -4.126 1.00 0.00 O ATOM 242 CB SER A 19 -5.788 -2.895 -1.982 1.00 0.00 C ATOM 243 OG SER A 19 -6.368 -2.463 -0.764 1.00 0.00 O ATOM 0 H SER A 19 -5.081 -4.809 -4.027 1.00 0.00 H new ATOM 0 HA SER A 19 -6.189 -4.893 -1.302 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.708 -2.755 -1.944 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.160 -2.282 -2.803 1.00 0.00 H new ATOM 0 HG SER A 19 -5.813 -1.759 -0.369 1.00 0.00 H new ATOM 249 N ALA A 20 -8.421 -5.089 -2.329 1.00 0.00 N ATOM 250 CA ALA A 20 -9.743 -5.264 -2.917 1.00 0.00 C ATOM 251 C ALA A 20 -10.250 -3.960 -3.524 1.00 0.00 C ATOM 252 O ALA A 20 -11.156 -3.963 -4.358 1.00 0.00 O ATOM 253 CB ALA A 20 -10.722 -5.778 -1.872 1.00 0.00 C ATOM 0 H ALA A 20 -8.326 -5.467 -1.387 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.663 -6.000 -3.717 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.705 -5.904 -2.325 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.374 -6.737 -1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.789 -5.062 -1.053 1.00 0.00 H new ATOM 259 N ILE A 21 -9.662 -2.847 -3.099 1.00 0.00 N ATOM 260 CA ILE A 21 -10.054 -1.536 -3.601 1.00 0.00 C ATOM 261 C ILE A 21 -8.946 -0.916 -4.445 1.00 0.00 C ATOM 262 O ILE A 21 -7.761 -1.109 -4.173 1.00 0.00 O ATOM 263 CB ILE A 21 -10.407 -0.575 -2.450 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.559 -1.141 -1.618 1.00 0.00 C ATOM 265 CG2 ILE A 21 -10.767 0.798 -2.998 1.00 0.00 C ATOM 266 CD1 ILE A 21 -11.656 -0.542 -0.233 1.00 0.00 C ATOM 0 H ILE A 21 -8.912 -2.827 -2.408 1.00 0.00 H new ATOM 0 HA ILE A 21 -10.938 -1.687 -4.221 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.535 -0.470 -1.804 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.497 -0.968 -2.146 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.437 -2.221 -1.530 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.014 1.466 -2.173 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -9.919 1.203 -3.551 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.626 0.710 -3.663 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.495 -0.990 0.299 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -10.733 -0.737 0.313 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -11.810 0.534 -0.312 1.00 0.00 H new ATOM 278 N LYS A 22 -9.339 -0.168 -5.470 1.00 0.00 N ATOM 279 CA LYS A 22 -8.380 0.485 -6.354 1.00 0.00 C ATOM 280 C LYS A 22 -7.735 1.684 -5.666 1.00 0.00 C ATOM 281 O LYS A 22 -6.534 1.687 -5.402 1.00 0.00 O ATOM 282 CB LYS A 22 -9.069 0.933 -7.645 1.00 0.00 C ATOM 283 CG LYS A 22 -8.128 1.595 -8.637 1.00 0.00 C ATOM 284 CD LYS A 22 -7.377 0.566 -9.465 1.00 0.00 C ATOM 285 CE LYS A 22 -6.697 1.205 -10.666 1.00 0.00 C ATOM 286 NZ LYS A 22 -5.489 1.981 -10.272 1.00 0.00 N ATOM 0 H LYS A 22 -10.316 0.001 -5.710 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.599 -0.235 -6.598 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.533 0.068 -8.119 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.870 1.629 -7.397 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.696 2.250 -9.297 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.416 2.222 -8.101 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.630 0.072 -8.843 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.069 -0.204 -9.805 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.414 0.430 -11.378 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.401 1.863 -11.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.055 2.401 -11.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.762 2.737 -9.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.805 1.348 -9.810 1.00 0.00 H new ATOM 300 N ALA A 23 -8.542 2.700 -5.378 1.00 0.00 N ATOM 301 CA ALA A 23 -8.050 3.903 -4.718 1.00 0.00 C ATOM 302 C ALA A 23 -6.945 3.569 -3.722 1.00 0.00 C ATOM 303 O ALA A 23 -5.937 4.270 -3.642 1.00 0.00 O ATOM 304 CB ALA A 23 -9.192 4.626 -4.019 1.00 0.00 C ATOM 0 H ALA A 23 -9.539 2.714 -5.591 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.631 4.560 -5.480 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.810 5.522 -3.530 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.948 4.907 -4.752 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.637 3.968 -3.273 1.00 0.00 H new ATOM 310 N ASN A 24 -7.142 2.495 -2.964 1.00 0.00 N ATOM 311 CA ASN A 24 -6.161 2.070 -1.972 1.00 0.00 C ATOM 312 C ASN A 24 -4.812 1.786 -2.627 1.00 0.00 C ATOM 313 O ASN A 24 -3.777 2.280 -2.180 1.00 0.00 O ATOM 314 CB ASN A 24 -6.656 0.822 -1.238 1.00 0.00 C ATOM 315 CG ASN A 24 -7.884 1.099 -0.392 1.00 0.00 C ATOM 316 OD1 ASN A 24 -8.755 1.879 -0.778 1.00 0.00 O ATOM 317 ND2 ASN A 24 -7.959 0.458 0.769 1.00 0.00 N ATOM 0 H ASN A 24 -7.971 1.904 -3.018 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.033 2.880 -1.254 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.887 0.044 -1.965 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.859 0.438 -0.602 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.762 0.603 1.381 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.214 -0.180 1.049 1.00 0.00 H new ATOM 324 N LEU A 25 -4.833 0.988 -3.689 1.00 0.00 N ATOM 325 CA LEU A 25 -3.612 0.639 -4.407 1.00 0.00 C ATOM 326 C LEU A 25 -2.888 1.891 -4.891 1.00 0.00 C ATOM 327 O LEU A 25 -1.671 2.009 -4.752 1.00 0.00 O ATOM 328 CB LEU A 25 -3.937 -0.268 -5.595 1.00 0.00 C ATOM 329 CG LEU A 25 -2.809 -0.481 -6.605 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.562 -1.005 -5.910 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.251 -1.437 -7.704 1.00 0.00 C ATOM 0 H LEU A 25 -5.681 0.571 -4.072 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.956 0.105 -3.720 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.242 -1.241 -5.211 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.795 0.150 -6.122 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.569 0.480 -7.061 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.770 -1.151 -6.645 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.234 -0.285 -5.160 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.787 -1.955 -5.426 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.436 -1.577 -8.414 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.519 -2.398 -7.264 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.116 -1.022 -8.222 1.00 0.00 H new ATOM 343 N ASN A 26 -3.645 2.824 -5.458 1.00 0.00 N ATOM 344 CA ASN A 26 -3.075 4.069 -5.961 1.00 0.00 C ATOM 345 C ASN A 26 -2.156 4.706 -4.923 1.00 0.00 C ATOM 346 O ASN A 26 -1.009 5.041 -5.217 1.00 0.00 O ATOM 347 CB ASN A 26 -4.189 5.047 -6.341 1.00 0.00 C ATOM 348 CG ASN A 26 -3.716 6.488 -6.348 1.00 0.00 C ATOM 349 OD1 ASN A 26 -2.516 6.758 -6.405 1.00 0.00 O ATOM 350 ND2 ASN A 26 -4.659 7.421 -6.290 1.00 0.00 N ATOM 0 H ASN A 26 -4.654 2.742 -5.581 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.485 3.837 -6.848 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.574 4.789 -7.328 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.016 4.942 -5.639 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.401 8.408 -6.292 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.642 7.151 -6.244 1.00 0.00 H new ATOM 357 N VAL A 27 -2.669 4.869 -3.708 1.00 0.00 N ATOM 358 CA VAL A 27 -1.894 5.464 -2.625 1.00 0.00 C ATOM 359 C VAL A 27 -0.703 4.587 -2.256 1.00 0.00 C ATOM 360 O VAL A 27 0.394 5.086 -2.000 1.00 0.00 O ATOM 361 CB VAL A 27 -2.761 5.687 -1.371 1.00 0.00 C ATOM 362 CG1 VAL A 27 -1.930 6.285 -0.247 1.00 0.00 C ATOM 363 CG2 VAL A 27 -3.950 6.577 -1.698 1.00 0.00 C ATOM 0 H VAL A 27 -3.617 4.598 -3.449 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.535 6.428 -2.985 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.140 4.722 -1.036 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.559 6.435 0.630 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.115 5.606 0.003 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.520 7.243 -0.568 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.552 6.724 -0.801 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.594 7.542 -2.058 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.558 6.103 -2.469 1.00 0.00 H new ATOM 373 N HIS A 28 -0.925 3.276 -2.230 1.00 0.00 N ATOM 374 CA HIS A 28 0.131 2.329 -1.893 1.00 0.00 C ATOM 375 C HIS A 28 1.371 2.570 -2.749 1.00 0.00 C ATOM 376 O HIS A 28 2.501 2.419 -2.282 1.00 0.00 O ATOM 377 CB HIS A 28 -0.362 0.894 -2.082 1.00 0.00 C ATOM 378 CG HIS A 28 0.728 -0.130 -2.001 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.311 -0.515 -0.812 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.339 -0.851 -2.969 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.235 -1.428 -1.053 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.272 -1.650 -2.355 1.00 0.00 N ATOM 0 H HIS A 28 -1.826 2.846 -2.438 1.00 0.00 H new ATOM 0 HA HIS A 28 0.398 2.479 -0.847 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.113 0.674 -1.323 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.854 0.812 -3.051 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.067 -0.152 0.109 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.132 -0.806 -4.028 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.855 -1.911 -0.312 1.00 0.00 H new ATOM 390 N LEU A 29 1.153 2.944 -4.005 1.00 0.00 N ATOM 391 CA LEU A 29 2.253 3.206 -4.927 1.00 0.00 C ATOM 392 C LEU A 29 2.959 4.511 -4.576 1.00 0.00 C ATOM 393 O LEU A 29 4.189 4.577 -4.556 1.00 0.00 O ATOM 394 CB LEU A 29 1.735 3.264 -6.366 1.00 0.00 C ATOM 395 CG LEU A 29 1.166 1.961 -6.927 1.00 0.00 C ATOM 396 CD1 LEU A 29 0.057 2.250 -7.927 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.266 1.133 -7.573 1.00 0.00 C ATOM 0 H LEU A 29 0.225 3.073 -4.408 1.00 0.00 H new ATOM 0 HA LEU A 29 2.971 2.391 -4.838 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.961 4.029 -6.422 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.551 3.589 -7.012 1.00 0.00 H new ATOM 0 HG LEU A 29 0.744 1.387 -6.102 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.336 1.311 -8.316 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.743 2.802 -7.434 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.454 2.845 -8.749 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.842 0.209 -7.967 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.718 1.700 -8.386 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.027 0.895 -6.829 1.00 0.00 H new ATOM 409 N ARG A 30 2.174 5.547 -4.298 1.00 0.00 N ATOM 410 CA ARG A 30 2.725 6.850 -3.946 1.00 0.00 C ATOM 411 C ARG A 30 3.935 6.700 -3.029 1.00 0.00 C ATOM 412 O ARG A 30 4.801 7.574 -2.977 1.00 0.00 O ATOM 413 CB ARG A 30 1.659 7.711 -3.265 1.00 0.00 C ATOM 414 CG ARG A 30 0.726 8.410 -4.240 1.00 0.00 C ATOM 415 CD ARG A 30 -0.403 9.125 -3.515 1.00 0.00 C ATOM 416 NE ARG A 30 -1.190 9.961 -4.418 1.00 0.00 N ATOM 417 CZ ARG A 30 -2.450 10.311 -4.184 1.00 0.00 C ATOM 418 NH1 ARG A 30 -3.062 9.899 -3.082 1.00 0.00 N ATOM 419 NH2 ARG A 30 -3.100 11.074 -5.053 1.00 0.00 N ATOM 0 H ARG A 30 1.155 5.509 -4.310 1.00 0.00 H new ATOM 0 HA ARG A 30 3.046 7.340 -4.865 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.069 7.083 -2.597 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.151 8.461 -2.645 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.291 9.128 -4.834 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.309 7.680 -4.934 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.054 8.389 -3.042 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.011 9.742 -2.718 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.748 10.294 -5.275 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.565 9.312 -2.412 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.029 10.169 -2.905 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.632 11.392 -5.902 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.067 11.342 -4.872 1.00 0.00 H new ATOM 433 N LYS A 31 3.989 5.585 -2.307 1.00 0.00 N ATOM 434 CA LYS A 31 5.092 5.318 -1.392 1.00 0.00 C ATOM 435 C LYS A 31 6.228 4.592 -2.107 1.00 0.00 C ATOM 436 O LYS A 31 7.403 4.842 -1.839 1.00 0.00 O ATOM 437 CB LYS A 31 4.607 4.484 -0.205 1.00 0.00 C ATOM 438 CG LYS A 31 3.415 5.090 0.517 1.00 0.00 C ATOM 439 CD LYS A 31 2.534 4.017 1.136 1.00 0.00 C ATOM 440 CE LYS A 31 1.591 4.603 2.176 1.00 0.00 C ATOM 441 NZ LYS A 31 0.705 3.563 2.769 1.00 0.00 N ATOM 0 H LYS A 31 3.281 4.852 -2.338 1.00 0.00 H new ATOM 0 HA LYS A 31 5.468 6.274 -1.027 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.340 3.487 -0.557 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.427 4.363 0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.766 5.768 1.295 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.828 5.685 -0.183 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.955 3.524 0.355 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.159 3.254 1.599 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.172 5.079 2.966 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.981 5.381 1.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.078 4.002 3.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.132 3.126 2.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.286 2.834 3.230 1.00 0.00 H new ATOM 455 N HIS A 32 5.869 3.693 -3.018 1.00 0.00 N ATOM 456 CA HIS A 32 6.858 2.932 -3.772 1.00 0.00 C ATOM 457 C HIS A 32 7.818 3.865 -4.505 1.00 0.00 C ATOM 458 O HIS A 32 9.034 3.672 -4.473 1.00 0.00 O ATOM 459 CB HIS A 32 6.166 2.007 -4.773 1.00 0.00 C ATOM 460 CG HIS A 32 5.869 0.645 -4.223 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.827 -0.156 -3.639 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.712 -0.054 -4.169 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.272 -1.291 -3.252 1.00 0.00 C ATOM 464 NE2 HIS A 32 4.989 -1.254 -3.561 1.00 0.00 N ATOM 0 H HIS A 32 4.901 3.474 -3.252 1.00 0.00 H new ATOM 0 HA HIS A 32 7.431 2.330 -3.067 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.234 2.469 -5.099 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.797 1.904 -5.656 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.750 0.271 -4.536 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.781 -2.110 -2.766 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.313 -1.996 -3.378 1.00 0.00 H new ATOM 472 N THR A 33 7.264 4.878 -5.164 1.00 0.00 N ATOM 473 CA THR A 33 8.070 5.839 -5.906 1.00 0.00 C ATOM 474 C THR A 33 8.622 6.921 -4.984 1.00 0.00 C ATOM 475 O THR A 33 7.960 7.338 -4.035 1.00 0.00 O ATOM 476 CB THR A 33 7.256 6.506 -7.031 1.00 0.00 C ATOM 477 OG1 THR A 33 8.078 7.436 -7.745 1.00 0.00 O ATOM 478 CG2 THR A 33 6.041 7.225 -6.466 1.00 0.00 C ATOM 0 H THR A 33 6.260 5.054 -5.199 1.00 0.00 H new ATOM 0 HA THR A 33 8.898 5.283 -6.347 1.00 0.00 H new ATOM 0 HB THR A 33 6.913 5.727 -7.712 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.554 7.854 -8.459 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.482 7.688 -7.279 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.403 6.509 -5.948 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.366 7.994 -5.765 1.00 0.00 H new