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 12 CYS SG : rot -156:sc= 0.263 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= -2.48 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -1.12 K(o=-2.8,f=-10!) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.547 K(o=-2.8,f=-9.7!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= -0.566 (180deg=-1.03!) USER MOD Single : A 14 GLN : amide:sc= -0.651 K(o=-0.65,f=0) USER MOD Single : A 16 SER OG : rot -51:sc= 0.223 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 140:sc= -0.0476 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -1.22 K(o=-1.2,f=-4.7!) USER MOD Single : A 26 ASN : amide:sc= -0.181 K(o=-0.18,f=-2.1!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= -0.205 (180deg=-0.205) USER MOD Single : A 33 THR OG1 : rot -62:sc= 0.47 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.463 -8.468 -6.514 1.00 0.00 N ATOM 89 CA PRO A 9 -8.249 -8.260 -7.949 1.00 0.00 C ATOM 90 C PRO A 9 -7.111 -7.284 -8.229 1.00 0.00 C ATOM 91 O PRO A 9 -6.247 -7.546 -9.066 1.00 0.00 O ATOM 92 CB PRO A 9 -9.582 -7.678 -8.426 1.00 0.00 C ATOM 93 CG PRO A 9 -10.170 -7.037 -7.216 1.00 0.00 C ATOM 94 CD PRO A 9 -9.727 -7.873 -6.048 1.00 0.00 C ATOM 0 HA PRO A 9 -7.965 -9.182 -8.457 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.434 -6.953 -9.226 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.236 -8.456 -8.819 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.825 -6.008 -7.113 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.257 -7.003 -7.282 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.580 -7.268 -5.153 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.463 -8.637 -5.799 1.00 0.00 H new ATOM 102 N TYR A 10 -7.116 -6.158 -7.523 1.00 0.00 N ATOM 103 CA TYR A 10 -6.085 -5.142 -7.698 1.00 0.00 C ATOM 104 C TYR A 10 -4.767 -5.591 -7.075 1.00 0.00 C ATOM 105 O TYR A 10 -4.698 -5.887 -5.882 1.00 0.00 O ATOM 106 CB TYR A 10 -6.532 -3.819 -7.074 1.00 0.00 C ATOM 107 CG TYR A 10 -7.933 -3.407 -7.467 1.00 0.00 C ATOM 108 CD1 TYR A 10 -8.158 -2.632 -8.598 1.00 0.00 C ATOM 109 CD2 TYR A 10 -9.031 -3.792 -6.708 1.00 0.00 C ATOM 110 CE1 TYR A 10 -9.436 -2.252 -8.961 1.00 0.00 C ATOM 111 CE2 TYR A 10 -10.312 -3.418 -7.064 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.509 -2.648 -8.191 1.00 0.00 C ATOM 113 OH TYR A 10 -11.784 -2.273 -8.549 1.00 0.00 O ATOM 0 H TYR A 10 -7.822 -5.926 -6.825 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.930 -4.998 -8.767 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.478 -3.902 -5.989 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.835 -3.034 -7.369 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.320 -2.321 -9.204 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -8.880 -4.394 -5.824 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.593 -1.648 -9.843 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.155 -3.727 -6.463 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.425 -2.635 -7.902 1.00 0.00 H new ATOM 123 N LYS A 11 -3.720 -5.639 -7.892 1.00 0.00 N ATOM 124 CA LYS A 11 -2.401 -6.049 -7.424 1.00 0.00 C ATOM 125 C LYS A 11 -1.364 -4.966 -7.703 1.00 0.00 C ATOM 126 O LYS A 11 -1.484 -4.211 -8.667 1.00 0.00 O ATOM 127 CB LYS A 11 -1.983 -7.357 -8.099 1.00 0.00 C ATOM 128 CG LYS A 11 -2.406 -8.599 -7.334 1.00 0.00 C ATOM 129 CD LYS A 11 -3.905 -8.827 -7.426 1.00 0.00 C ATOM 130 CE LYS A 11 -4.266 -9.693 -8.623 1.00 0.00 C ATOM 131 NZ LYS A 11 -4.067 -8.970 -9.910 1.00 0.00 N ATOM 0 H LYS A 11 -3.759 -5.399 -8.883 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.457 -6.204 -6.347 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.413 -7.393 -9.100 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.899 -7.365 -8.217 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.880 -9.468 -7.730 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.116 -8.500 -6.288 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.258 -9.304 -6.511 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.416 -7.867 -7.503 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.656 -10.596 -8.615 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.306 -10.010 -8.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.434 -9.548 -10.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.575 -8.063 -9.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.052 -8.794 -10.056 1.00 0.00 H new ATOM 145 N CYS A 12 -0.345 -4.898 -6.853 1.00 0.00 N ATOM 146 CA CYS A 12 0.715 -3.908 -7.007 1.00 0.00 C ATOM 147 C CYS A 12 1.751 -4.375 -8.025 1.00 0.00 C ATOM 148 O CYS A 12 2.295 -5.476 -7.934 1.00 0.00 O ATOM 149 CB CYS A 12 1.391 -3.640 -5.661 1.00 0.00 C ATOM 150 SG CYS A 12 2.617 -2.293 -5.700 1.00 0.00 S ATOM 0 H CYS A 12 -0.231 -5.517 -6.050 1.00 0.00 H new ATOM 0 HA CYS A 12 0.265 -2.984 -7.370 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.625 -3.399 -4.924 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.881 -4.554 -5.324 1.00 0.00 H new ATOM 0 HG CYS A 12 3.475 -2.459 -4.737 1.00 0.00 H new ATOM 155 N PRO A 13 2.031 -3.519 -9.019 1.00 0.00 N ATOM 156 CA PRO A 13 3.004 -3.822 -10.073 1.00 0.00 C ATOM 157 C PRO A 13 4.437 -3.839 -9.552 1.00 0.00 C ATOM 158 O PRO A 13 5.357 -4.257 -10.255 1.00 0.00 O ATOM 159 CB PRO A 13 2.812 -2.678 -11.072 1.00 0.00 C ATOM 160 CG PRO A 13 2.263 -1.555 -10.261 1.00 0.00 C ATOM 161 CD PRO A 13 1.420 -2.191 -9.190 1.00 0.00 C ATOM 0 HA PRO A 13 2.846 -4.812 -10.501 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.755 -2.402 -11.544 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.127 -2.961 -11.871 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.065 -0.960 -9.824 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.668 -0.882 -10.878 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.444 -1.615 -8.265 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.375 -2.265 -9.492 1.00 0.00 H new ATOM 169 N GLN A 14 4.618 -3.382 -8.317 1.00 0.00 N ATOM 170 CA GLN A 14 5.940 -3.345 -7.703 1.00 0.00 C ATOM 171 C GLN A 14 6.134 -4.525 -6.757 1.00 0.00 C ATOM 172 O GLN A 14 7.003 -5.371 -6.972 1.00 0.00 O ATOM 173 CB GLN A 14 6.137 -2.031 -6.946 1.00 0.00 C ATOM 174 CG GLN A 14 5.929 -0.795 -7.807 1.00 0.00 C ATOM 175 CD GLN A 14 7.172 -0.410 -8.584 1.00 0.00 C ATOM 176 OE1 GLN A 14 7.491 -1.016 -9.607 1.00 0.00 O ATOM 177 NE2 GLN A 14 7.882 0.603 -8.102 1.00 0.00 N ATOM 0 H GLN A 14 3.866 -3.033 -7.722 1.00 0.00 H new ATOM 0 HA GLN A 14 6.684 -3.414 -8.497 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.444 -1.998 -6.105 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.144 -2.008 -6.530 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.111 -0.976 -8.504 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.629 0.039 -7.173 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.581 1.077 -7.251 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.728 0.907 -8.583 1.00 0.00 H new ATOM 186 N CYS A 15 5.319 -4.577 -5.709 1.00 0.00 N ATOM 187 CA CYS A 15 5.401 -5.652 -4.728 1.00 0.00 C ATOM 188 C CYS A 15 4.168 -6.550 -4.801 1.00 0.00 C ATOM 189 O CYS A 15 3.308 -6.372 -5.664 1.00 0.00 O ATOM 190 CB CYS A 15 5.542 -5.076 -3.318 1.00 0.00 C ATOM 191 SG CYS A 15 4.000 -4.385 -2.639 1.00 0.00 S ATOM 0 H CYS A 15 4.593 -3.886 -5.517 1.00 0.00 H new ATOM 0 HA CYS A 15 6.281 -6.252 -4.957 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.901 -5.860 -2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.303 -4.295 -3.330 1.00 0.00 H new ATOM 0 HG CYS A 15 4.220 -3.924 -1.444 1.00 0.00 H new ATOM 196 N SER A 16 4.090 -7.514 -3.889 1.00 0.00 N ATOM 197 CA SER A 16 2.966 -8.441 -3.852 1.00 0.00 C ATOM 198 C SER A 16 1.805 -7.856 -3.053 1.00 0.00 C ATOM 199 O SER A 16 1.100 -8.575 -2.344 1.00 0.00 O ATOM 200 CB SER A 16 3.398 -9.776 -3.242 1.00 0.00 C ATOM 201 OG SER A 16 2.437 -10.787 -3.494 1.00 0.00 O ATOM 0 H SER A 16 4.792 -7.673 -3.166 1.00 0.00 H new ATOM 0 HA SER A 16 2.632 -8.609 -4.876 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.361 -10.074 -3.656 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.536 -9.661 -2.167 1.00 0.00 H new ATOM 0 HG SER A 16 1.550 -10.470 -3.224 1.00 0.00 H new ATOM 207 N TYR A 17 1.614 -6.547 -3.172 1.00 0.00 N ATOM 208 CA TYR A 17 0.541 -5.864 -2.460 1.00 0.00 C ATOM 209 C TYR A 17 -0.764 -5.927 -3.248 1.00 0.00 C ATOM 210 O TYR A 17 -0.838 -5.462 -4.385 1.00 0.00 O ATOM 211 CB TYR A 17 0.922 -4.405 -2.199 1.00 0.00 C ATOM 212 CG TYR A 17 -0.234 -3.553 -1.727 1.00 0.00 C ATOM 213 CD1 TYR A 17 -1.182 -3.075 -2.624 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.378 -3.224 -0.385 1.00 0.00 C ATOM 215 CE1 TYR A 17 -2.239 -2.295 -2.197 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.433 -2.446 0.051 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.361 -1.984 -0.859 1.00 0.00 C ATOM 218 OH TYR A 17 -3.413 -1.207 -0.429 1.00 0.00 O ATOM 0 H TYR A 17 2.188 -5.938 -3.755 1.00 0.00 H new ATOM 0 HA TYR A 17 0.393 -6.371 -1.506 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.715 -4.373 -1.452 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.329 -3.975 -3.114 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.091 -3.318 -3.672 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.348 -3.583 0.330 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.966 -1.931 -2.907 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.531 -2.201 1.098 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.353 -1.082 0.541 1.00 0.00 H new ATOM 228 N ALA A 18 -1.790 -6.507 -2.634 1.00 0.00 N ATOM 229 CA ALA A 18 -3.093 -6.629 -3.276 1.00 0.00 C ATOM 230 C ALA A 18 -4.198 -6.066 -2.388 1.00 0.00 C ATOM 231 O ALA A 18 -4.252 -6.352 -1.192 1.00 0.00 O ATOM 232 CB ALA A 18 -3.378 -8.085 -3.617 1.00 0.00 C ATOM 0 H ALA A 18 -1.744 -6.899 -1.694 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.072 -6.048 -4.198 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.354 -8.162 -4.096 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.610 -8.457 -4.296 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.374 -8.680 -2.704 1.00 0.00 H new ATOM 238 N SER A 19 -5.076 -5.264 -2.981 1.00 0.00 N ATOM 239 CA SER A 19 -6.177 -4.657 -2.242 1.00 0.00 C ATOM 240 C SER A 19 -7.493 -4.823 -2.995 1.00 0.00 C ATOM 241 O SER A 19 -7.506 -5.003 -4.212 1.00 0.00 O ATOM 242 CB SER A 19 -5.899 -3.172 -2.000 1.00 0.00 C ATOM 243 OG SER A 19 -7.024 -2.529 -1.427 1.00 0.00 O ATOM 0 H SER A 19 -5.047 -5.019 -3.971 1.00 0.00 H new ATOM 0 HA SER A 19 -6.261 -5.165 -1.281 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.039 -3.063 -1.340 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.641 -2.689 -2.942 1.00 0.00 H new ATOM 0 HG SER A 19 -6.725 -1.896 -0.741 1.00 0.00 H new ATOM 249 N ALA A 20 -8.600 -4.760 -2.261 1.00 0.00 N ATOM 250 CA ALA A 20 -9.922 -4.902 -2.858 1.00 0.00 C ATOM 251 C ALA A 20 -10.476 -3.549 -3.292 1.00 0.00 C ATOM 252 O ALA A 20 -11.676 -3.406 -3.529 1.00 0.00 O ATOM 253 CB ALA A 20 -10.873 -5.576 -1.881 1.00 0.00 C ATOM 0 H ALA A 20 -8.607 -4.612 -1.252 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.828 -5.528 -3.745 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.856 -5.675 -2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.491 -6.564 -1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.954 -4.972 -0.977 1.00 0.00 H new ATOM 259 N ILE A 21 -9.595 -2.559 -3.391 1.00 0.00 N ATOM 260 CA ILE A 21 -9.998 -1.217 -3.796 1.00 0.00 C ATOM 261 C ILE A 21 -8.888 -0.523 -4.579 1.00 0.00 C ATOM 262 O ILE A 21 -7.768 -0.375 -4.090 1.00 0.00 O ATOM 263 CB ILE A 21 -10.372 -0.350 -2.579 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.457 -1.039 -1.750 1.00 0.00 C ATOM 265 CG2 ILE A 21 -10.836 1.026 -3.032 1.00 0.00 C ATOM 266 CD1 ILE A 21 -11.720 -0.366 -0.421 1.00 0.00 C ATOM 0 H ILE A 21 -8.599 -2.660 -3.197 1.00 0.00 H new ATOM 0 HA ILE A 21 -10.874 -1.330 -4.434 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.488 -0.225 -1.954 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.382 -1.063 -2.325 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.165 -2.074 -1.573 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.097 1.627 -2.161 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.035 1.517 -3.585 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.710 0.922 -3.676 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.500 -0.908 0.113 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -10.807 -0.366 0.174 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.043 0.661 -0.591 1.00 0.00 H new ATOM 278 N LYS A 22 -9.207 -0.098 -5.796 1.00 0.00 N ATOM 279 CA LYS A 22 -8.240 0.584 -6.647 1.00 0.00 C ATOM 280 C LYS A 22 -7.632 1.784 -5.927 1.00 0.00 C ATOM 281 O LYS A 22 -6.414 1.876 -5.774 1.00 0.00 O ATOM 282 CB LYS A 22 -8.905 1.040 -7.948 1.00 0.00 C ATOM 283 CG LYS A 22 -7.943 1.688 -8.929 1.00 0.00 C ATOM 284 CD LYS A 22 -8.378 1.463 -10.367 1.00 0.00 C ATOM 285 CE LYS A 22 -7.780 0.186 -10.936 1.00 0.00 C ATOM 286 NZ LYS A 22 -8.416 -0.198 -12.227 1.00 0.00 N ATOM 0 H LYS A 22 -10.129 -0.214 -6.216 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.442 -0.120 -6.882 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.375 0.181 -8.427 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.700 1.747 -7.711 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.884 2.758 -8.729 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.943 1.280 -8.782 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.466 1.410 -10.415 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.073 2.313 -10.978 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.709 0.322 -11.085 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.901 -0.624 -10.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.980 -1.073 -12.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.434 -0.353 -12.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.278 0.563 -12.922 1.00 0.00 H new ATOM 300 N ALA A 23 -8.488 2.700 -5.486 1.00 0.00 N ATOM 301 CA ALA A 23 -8.035 3.891 -4.779 1.00 0.00 C ATOM 302 C ALA A 23 -6.972 3.544 -3.743 1.00 0.00 C ATOM 303 O ALA A 23 -5.948 4.217 -3.642 1.00 0.00 O ATOM 304 CB ALA A 23 -9.213 4.591 -4.116 1.00 0.00 C ATOM 0 H ALA A 23 -9.499 2.640 -5.606 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.587 4.567 -5.507 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.860 5.479 -3.591 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.938 4.883 -4.876 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.686 3.913 -3.405 1.00 0.00 H new ATOM 310 N ASN A 24 -7.224 2.489 -2.975 1.00 0.00 N ATOM 311 CA ASN A 24 -6.288 2.053 -1.944 1.00 0.00 C ATOM 312 C ASN A 24 -4.906 1.796 -2.538 1.00 0.00 C ATOM 313 O ASN A 24 -3.897 2.280 -2.023 1.00 0.00 O ATOM 314 CB ASN A 24 -6.804 0.786 -1.259 1.00 0.00 C ATOM 315 CG ASN A 24 -7.880 1.082 -0.232 1.00 0.00 C ATOM 316 OD1 ASN A 24 -9.005 1.440 -0.581 1.00 0.00 O ATOM 317 ND2 ASN A 24 -7.538 0.934 1.042 1.00 0.00 N ATOM 0 H ASN A 24 -8.068 1.920 -3.047 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.205 2.849 -1.204 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.201 0.105 -2.012 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.973 0.274 -0.774 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.220 1.119 1.778 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.594 0.635 1.285 1.00 0.00 H new ATOM 324 N LEU A 25 -4.868 1.033 -3.625 1.00 0.00 N ATOM 325 CA LEU A 25 -3.610 0.711 -4.290 1.00 0.00 C ATOM 326 C LEU A 25 -2.912 1.977 -4.775 1.00 0.00 C ATOM 327 O LEU A 25 -1.711 2.152 -4.572 1.00 0.00 O ATOM 328 CB LEU A 25 -3.861 -0.230 -5.470 1.00 0.00 C ATOM 329 CG LEU A 25 -2.695 -0.413 -6.442 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.460 -0.913 -5.707 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.077 -1.373 -7.559 1.00 0.00 C ATOM 0 H LEU A 25 -5.694 0.626 -4.064 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.962 0.214 -3.568 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.137 -1.208 -5.076 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.719 0.142 -6.029 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.462 0.555 -6.885 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.641 -1.037 -6.415 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.173 -0.190 -4.944 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.680 -1.871 -5.235 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.235 -1.491 -8.241 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.337 -2.342 -7.133 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.933 -0.975 -8.104 1.00 0.00 H new ATOM 343 N ASN A 26 -3.673 2.859 -5.415 1.00 0.00 N ATOM 344 CA ASN A 26 -3.128 4.111 -5.927 1.00 0.00 C ATOM 345 C ASN A 26 -2.232 4.780 -4.889 1.00 0.00 C ATOM 346 O ASN A 26 -1.115 5.196 -5.192 1.00 0.00 O ATOM 347 CB ASN A 26 -4.260 5.059 -6.328 1.00 0.00 C ATOM 348 CG ASN A 26 -4.707 4.852 -7.762 1.00 0.00 C ATOM 349 OD1 ASN A 26 -4.152 4.023 -8.483 1.00 0.00 O ATOM 350 ND2 ASN A 26 -5.714 5.609 -8.182 1.00 0.00 N ATOM 0 H ASN A 26 -4.669 2.730 -5.591 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.526 3.883 -6.807 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.109 4.910 -5.661 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.930 6.090 -6.198 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.058 5.516 -9.138 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.144 6.283 -7.549 1.00 0.00 H new ATOM 357 N VAL A 27 -2.732 4.878 -3.661 1.00 0.00 N ATOM 358 CA VAL A 27 -1.978 5.495 -2.576 1.00 0.00 C ATOM 359 C VAL A 27 -0.786 4.632 -2.176 1.00 0.00 C ATOM 360 O VAL A 27 0.280 5.147 -1.833 1.00 0.00 O ATOM 361 CB VAL A 27 -2.864 5.730 -1.339 1.00 0.00 C ATOM 362 CG1 VAL A 27 -2.047 6.322 -0.201 1.00 0.00 C ATOM 363 CG2 VAL A 27 -4.038 6.633 -1.689 1.00 0.00 C ATOM 0 H VAL A 27 -3.656 4.538 -3.393 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.621 6.456 -2.946 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.259 4.769 -1.009 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.690 6.481 0.664 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.243 5.635 0.065 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.621 7.274 -0.516 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.654 6.789 -0.803 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.665 7.593 -2.045 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.637 6.165 -2.470 1.00 0.00 H new ATOM 373 N HIS A 28 -0.971 3.317 -2.223 1.00 0.00 N ATOM 374 CA HIS A 28 0.090 2.382 -1.867 1.00 0.00 C ATOM 375 C HIS A 28 1.326 2.607 -2.733 1.00 0.00 C ATOM 376 O HIS A 28 2.454 2.387 -2.291 1.00 0.00 O ATOM 377 CB HIS A 28 -0.399 0.941 -2.019 1.00 0.00 C ATOM 378 CG HIS A 28 0.697 -0.076 -1.926 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.260 -0.468 -0.730 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.332 -0.784 -2.890 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.196 -1.372 -0.962 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.258 -1.581 -2.265 1.00 0.00 N ATOM 0 H HIS A 28 -1.846 2.875 -2.504 1.00 0.00 H new ATOM 0 HA HIS A 28 0.361 2.558 -0.826 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.141 0.735 -1.248 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.901 0.836 -2.981 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.996 -0.116 0.190 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.145 -0.731 -3.952 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.806 -1.857 -0.214 1.00 0.00 H new ATOM 390 N LEU A 29 1.105 3.045 -3.967 1.00 0.00 N ATOM 391 CA LEU A 29 2.201 3.300 -4.896 1.00 0.00 C ATOM 392 C LEU A 29 2.932 4.589 -4.535 1.00 0.00 C ATOM 393 O LEU A 29 4.159 4.659 -4.607 1.00 0.00 O ATOM 394 CB LEU A 29 1.672 3.384 -6.329 1.00 0.00 C ATOM 395 CG LEU A 29 1.001 2.122 -6.871 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.086 2.483 -7.872 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.031 1.202 -7.509 1.00 0.00 C ATOM 0 H LEU A 29 0.177 3.231 -4.348 1.00 0.00 H new ATOM 0 HA LEU A 29 2.906 2.472 -4.824 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.956 4.204 -6.383 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.502 3.641 -6.987 1.00 0.00 H new ATOM 0 HG LEU A 29 0.538 1.594 -6.037 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.552 1.572 -8.247 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.839 3.102 -7.384 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.353 3.034 -8.703 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.535 0.309 -7.889 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.523 1.722 -8.331 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.774 0.915 -6.764 1.00 0.00 H new ATOM 409 N ARG A 30 2.171 5.606 -4.146 1.00 0.00 N ATOM 410 CA ARG A 30 2.746 6.893 -3.773 1.00 0.00 C ATOM 411 C ARG A 30 4.025 6.702 -2.962 1.00 0.00 C ATOM 412 O ARG A 30 4.893 7.574 -2.935 1.00 0.00 O ATOM 413 CB ARG A 30 1.737 7.713 -2.968 1.00 0.00 C ATOM 414 CG ARG A 30 0.642 8.336 -3.819 1.00 0.00 C ATOM 415 CD ARG A 30 -0.505 8.850 -2.962 1.00 0.00 C ATOM 416 NE ARG A 30 -0.222 10.168 -2.402 1.00 0.00 N ATOM 417 CZ ARG A 30 -1.165 11.016 -2.004 1.00 0.00 C ATOM 418 NH1 ARG A 30 -2.444 10.683 -2.104 1.00 0.00 N ATOM 419 NH2 ARG A 30 -0.828 12.198 -1.505 1.00 0.00 N ATOM 0 H ARG A 30 1.154 5.564 -4.081 1.00 0.00 H new ATOM 0 HA ARG A 30 2.993 7.431 -4.688 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.280 7.072 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.266 8.504 -2.436 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.057 9.157 -4.404 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.266 7.598 -4.528 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.413 8.899 -3.563 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.696 8.146 -2.152 1.00 0.00 H new ATOM 0 HE ARG A 30 0.753 10.454 -2.311 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.706 9.775 -2.487 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.166 11.335 -1.798 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.155 12.457 -1.426 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.552 12.848 -1.200 1.00 0.00 H new ATOM 433 N LYS A 31 4.134 5.554 -2.301 1.00 0.00 N ATOM 434 CA LYS A 31 5.306 5.247 -1.489 1.00 0.00 C ATOM 435 C LYS A 31 6.352 4.497 -2.307 1.00 0.00 C ATOM 436 O LYS A 31 7.554 4.691 -2.123 1.00 0.00 O ATOM 437 CB LYS A 31 4.903 4.414 -0.270 1.00 0.00 C ATOM 438 CG LYS A 31 3.854 5.081 0.603 1.00 0.00 C ATOM 439 CD LYS A 31 3.032 4.058 1.368 1.00 0.00 C ATOM 440 CE LYS A 31 2.017 4.728 2.281 1.00 0.00 C ATOM 441 NZ LYS A 31 0.724 4.976 1.586 1.00 0.00 N ATOM 0 H LYS A 31 3.425 4.821 -2.312 1.00 0.00 H new ATOM 0 HA LYS A 31 5.740 6.188 -1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.522 3.450 -0.609 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.790 4.213 0.331 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.341 5.757 1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.195 5.688 -0.018 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.515 3.406 0.664 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.695 3.427 1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.845 4.100 3.155 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.422 5.673 2.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.059 5.434 2.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.884 5.596 0.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.324 4.072 1.263 1.00 0.00 H new ATOM 455 N HIS A 32 5.888 3.640 -3.211 1.00 0.00 N ATOM 456 CA HIS A 32 6.785 2.862 -4.059 1.00 0.00 C ATOM 457 C HIS A 32 7.627 3.777 -4.942 1.00 0.00 C ATOM 458 O HIS A 32 8.770 3.460 -5.273 1.00 0.00 O ATOM 459 CB HIS A 32 5.985 1.890 -4.927 1.00 0.00 C ATOM 460 CG HIS A 32 5.774 0.552 -4.289 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.807 -0.221 -3.802 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.640 -0.150 -4.057 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.318 -1.341 -3.300 1.00 0.00 C ATOM 464 NE2 HIS A 32 5.005 -1.322 -3.442 1.00 0.00 N ATOM 0 H HIS A 32 4.896 3.467 -3.375 1.00 0.00 H new ATOM 0 HA HIS A 32 7.454 2.294 -3.413 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.015 2.332 -5.154 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.503 1.753 -5.876 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.635 0.155 -4.309 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.894 -2.136 -2.850 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.366 -2.059 -3.143 1.00 0.00 H new ATOM 472 N THR A 33 7.054 4.916 -5.323 1.00 0.00 N ATOM 473 CA THR A 33 7.751 5.876 -6.169 1.00 0.00 C ATOM 474 C THR A 33 8.041 7.167 -5.412 1.00 0.00 C ATOM 475 O THR A 33 7.379 8.183 -5.621 1.00 0.00 O ATOM 476 CB THR A 33 6.934 6.207 -7.432 1.00 0.00 C ATOM 477 OG1 THR A 33 7.516 7.324 -8.113 1.00 0.00 O ATOM 478 CG2 THR A 33 5.489 6.521 -7.075 1.00 0.00 C ATOM 0 H THR A 33 6.109 5.195 -5.058 1.00 0.00 H new ATOM 0 HA THR A 33 8.692 5.413 -6.465 1.00 0.00 H new ATOM 0 HB THR A 33 6.949 5.335 -8.086 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.491 8.111 -7.530 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.932 6.752 -7.983 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.040 5.658 -6.583 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.458 7.379 -6.403 1.00 0.00 H new