USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 181 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 15 CYS SG : rot -170:sc= -1.1 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -0.381 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.11 K(o=-4,f=-7.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.4 K(o=-4,f=-9.9) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.202 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.153 X(o=-0.15,f=-0.15) USER MOD Single : A 20 LYS NZ :NH3+ -125:sc= -0.152 (180deg=-0.806) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.212 K(o=-0.21,f=-2.9!) USER MOD Single : A 25 ASN : amide:sc= -2.05 X(o=-2.1,f=-2.2) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -4.55! C(o=-4.5!,f=-4.3!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.671 K(o=-0.67,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -2.932 -3.778 -2.296 1.00 0.00 N ATOM 136 CA TYR A 13 -1.621 -3.176 -2.081 1.00 0.00 C ATOM 137 C TYR A 13 -0.549 -4.249 -1.916 1.00 0.00 C ATOM 138 O TYR A 13 -0.596 -5.053 -0.984 1.00 0.00 O ATOM 139 CB TYR A 13 -1.648 -2.272 -0.848 1.00 0.00 C ATOM 140 CG TYR A 13 -2.701 -1.189 -0.914 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.469 -0.007 -1.607 1.00 0.00 C ATOM 142 CD2 TYR A 13 -3.929 -1.347 -0.283 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.428 0.985 -1.670 1.00 0.00 C ATOM 144 CE2 TYR A 13 -4.895 -0.361 -0.342 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.639 0.804 -1.035 1.00 0.00 C ATOM 146 OH TYR A 13 -5.597 1.789 -1.096 1.00 0.00 O ATOM 0 HA TYR A 13 -1.377 -2.576 -2.958 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.823 -2.884 0.037 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.669 -1.808 -0.726 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.522 0.139 -2.105 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.132 -2.256 0.263 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.231 1.897 -2.213 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.845 -0.502 0.152 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.391 1.504 -0.598 1.00 0.00 H new ATOM 156 N LYS A 14 0.418 -4.254 -2.827 1.00 0.00 N ATOM 157 CA LYS A 14 1.505 -5.226 -2.783 1.00 0.00 C ATOM 158 C LYS A 14 2.818 -4.594 -3.235 1.00 0.00 C ATOM 159 O LYS A 14 2.892 -3.991 -4.306 1.00 0.00 O ATOM 160 CB LYS A 14 1.176 -6.430 -3.668 1.00 0.00 C ATOM 161 CG LYS A 14 2.329 -7.407 -3.820 1.00 0.00 C ATOM 162 CD LYS A 14 1.978 -8.541 -4.769 1.00 0.00 C ATOM 163 CE LYS A 14 3.200 -9.381 -5.109 1.00 0.00 C ATOM 164 NZ LYS A 14 2.846 -10.560 -5.946 1.00 0.00 N ATOM 0 H LYS A 14 0.472 -3.596 -3.605 1.00 0.00 H new ATOM 0 HA LYS A 14 1.618 -5.561 -1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.319 -6.956 -3.248 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.880 -6.075 -4.655 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.208 -6.879 -4.191 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.592 -7.816 -2.844 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.215 -9.174 -4.315 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.550 -8.132 -5.684 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.928 -8.766 -5.638 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.676 -9.719 -4.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.705 -11.107 -6.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.170 -11.161 -5.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.415 -10.237 -6.836 1.00 0.00 H new ATOM 178 N CYS A 15 3.851 -4.736 -2.412 1.00 0.00 N ATOM 179 CA CYS A 15 5.162 -4.181 -2.726 1.00 0.00 C ATOM 180 C CYS A 15 5.879 -5.034 -3.769 1.00 0.00 C ATOM 181 O CYS A 15 6.870 -5.697 -3.468 1.00 0.00 O ATOM 182 CB CYS A 15 6.014 -4.081 -1.460 1.00 0.00 C ATOM 183 SG CYS A 15 7.581 -3.180 -1.687 1.00 0.00 S ATOM 0 H CYS A 15 3.806 -5.231 -1.521 1.00 0.00 H new ATOM 0 HA CYS A 15 5.016 -3.182 -3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.433 -3.587 -0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.234 -5.087 -1.103 1.00 0.00 H new ATOM 0 HG CYS A 15 8.323 -3.326 -0.630 1.00 0.00 H new ATOM 188 N ASN A 16 5.369 -5.011 -4.996 1.00 0.00 N ATOM 189 CA ASN A 16 5.960 -5.782 -6.084 1.00 0.00 C ATOM 190 C ASN A 16 7.478 -5.845 -5.944 1.00 0.00 C ATOM 191 O ASN A 16 8.095 -6.870 -6.230 1.00 0.00 O ATOM 192 CB ASN A 16 5.586 -5.169 -7.434 1.00 0.00 C ATOM 193 CG ASN A 16 4.089 -4.986 -7.592 1.00 0.00 C ATOM 194 OD1 ASN A 16 3.582 -3.865 -7.556 1.00 0.00 O ATOM 195 ND2 ASN A 16 3.374 -6.091 -7.766 1.00 0.00 N ATOM 0 H ASN A 16 4.548 -4.467 -5.262 1.00 0.00 H new ATOM 0 HA ASN A 16 5.566 -6.797 -6.032 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.080 -4.203 -7.541 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.958 -5.808 -8.235 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.362 -6.031 -7.876 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.837 -7.000 -7.789 1.00 0.00 H new ATOM 202 N GLU A 17 8.072 -4.741 -5.501 1.00 0.00 N ATOM 203 CA GLU A 17 9.518 -4.672 -5.324 1.00 0.00 C ATOM 204 C GLU A 17 10.045 -5.936 -4.652 1.00 0.00 C ATOM 205 O GLU A 17 10.901 -6.633 -5.198 1.00 0.00 O ATOM 206 CB GLU A 17 9.893 -3.444 -4.491 1.00 0.00 C ATOM 207 CG GLU A 17 11.381 -3.338 -4.198 1.00 0.00 C ATOM 208 CD GLU A 17 12.222 -3.306 -5.459 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.446 -4.383 -6.052 1.00 0.00 O ATOM 210 OE2 GLU A 17 12.658 -2.204 -5.853 1.00 0.00 O ATOM 0 H GLU A 17 7.575 -3.884 -5.259 1.00 0.00 H new ATOM 0 HA GLU A 17 9.976 -4.588 -6.310 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.570 -2.546 -5.018 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.347 -3.474 -3.548 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.570 -2.436 -3.617 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.688 -4.184 -3.582 1.00 0.00 H new ATOM 217 N CYS A 18 9.529 -6.226 -3.462 1.00 0.00 N ATOM 218 CA CYS A 18 9.947 -7.405 -2.713 1.00 0.00 C ATOM 219 C CYS A 18 8.858 -8.474 -2.729 1.00 0.00 C ATOM 220 O CYS A 18 9.141 -9.662 -2.879 1.00 0.00 O ATOM 221 CB CYS A 18 10.283 -7.025 -1.270 1.00 0.00 C ATOM 222 SG CYS A 18 8.879 -6.339 -0.335 1.00 0.00 S ATOM 0 H CYS A 18 8.820 -5.660 -2.996 1.00 0.00 H new ATOM 0 HA CYS A 18 10.838 -7.812 -3.191 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.655 -7.908 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.092 -6.295 -1.277 1.00 0.00 H new ATOM 0 HG CYS A 18 8.425 -5.285 -0.945 1.00 0.00 H new ATOM 227 N GLY A 19 7.610 -8.042 -2.573 1.00 0.00 N ATOM 228 CA GLY A 19 6.497 -8.973 -2.573 1.00 0.00 C ATOM 229 C GLY A 19 5.676 -8.894 -1.302 1.00 0.00 C ATOM 230 O GLY A 19 4.938 -9.823 -0.971 1.00 0.00 O ATOM 0 H GLY A 19 7.350 -7.064 -2.447 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.855 -8.767 -3.430 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.876 -9.988 -2.695 1.00 0.00 H new ATOM 234 N LYS A 20 5.804 -7.783 -0.585 1.00 0.00 N ATOM 235 CA LYS A 20 5.068 -7.585 0.659 1.00 0.00 C ATOM 236 C LYS A 20 3.619 -7.200 0.378 1.00 0.00 C ATOM 237 O LYS A 20 3.286 -6.754 -0.721 1.00 0.00 O ATOM 238 CB LYS A 20 5.739 -6.502 1.506 1.00 0.00 C ATOM 239 CG LYS A 20 5.572 -6.709 3.001 1.00 0.00 C ATOM 240 CD LYS A 20 6.735 -7.492 3.589 1.00 0.00 C ATOM 241 CE LYS A 20 6.458 -8.988 3.586 1.00 0.00 C ATOM 242 NZ LYS A 20 5.266 -9.333 4.408 1.00 0.00 N ATOM 0 H LYS A 20 6.411 -7.005 -0.844 1.00 0.00 H new ATOM 0 HA LYS A 20 5.076 -8.525 1.210 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.802 -6.473 1.268 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.325 -5.531 1.234 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.496 -5.741 3.497 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.640 -7.240 3.194 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.639 -7.287 3.016 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.921 -7.157 4.610 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.303 -9.327 2.562 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.329 -9.519 3.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.529 -10.045 5.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.916 -8.479 4.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.520 -9.716 3.793 1.00 0.00 H new ATOM 256 N VAL A 21 2.760 -7.374 1.378 1.00 0.00 N ATOM 257 CA VAL A 21 1.347 -7.042 1.239 1.00 0.00 C ATOM 258 C VAL A 21 0.839 -6.282 2.459 1.00 0.00 C ATOM 259 O VAL A 21 1.194 -6.600 3.594 1.00 0.00 O ATOM 260 CB VAL A 21 0.491 -8.307 1.041 1.00 0.00 C ATOM 261 CG1 VAL A 21 -0.985 -7.946 0.963 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.931 -9.059 -0.206 1.00 0.00 C ATOM 0 H VAL A 21 3.018 -7.743 2.293 1.00 0.00 H new ATOM 0 HA VAL A 21 1.255 -6.409 0.357 1.00 0.00 H new ATOM 0 HB VAL A 21 0.636 -8.961 1.901 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.574 -8.852 0.823 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.289 -7.455 1.887 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.151 -7.272 0.123 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.315 -9.950 -0.330 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.817 -8.415 -1.078 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.976 -9.352 -0.105 1.00 0.00 H new ATOM 272 N PHE A 22 0.005 -5.276 2.217 1.00 0.00 N ATOM 273 CA PHE A 22 -0.553 -4.470 3.296 1.00 0.00 C ATOM 274 C PHE A 22 -2.031 -4.179 3.049 1.00 0.00 C ATOM 275 O PHE A 22 -2.560 -4.461 1.974 1.00 0.00 O ATOM 276 CB PHE A 22 0.221 -3.157 3.432 1.00 0.00 C ATOM 277 CG PHE A 22 1.711 -3.329 3.358 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.345 -3.476 2.135 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.478 -3.345 4.512 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.716 -3.634 2.063 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.850 -3.502 4.446 1.00 0.00 C ATOM 282 CZ PHE A 22 4.469 -3.648 3.220 1.00 0.00 C ATOM 0 H PHE A 22 -0.299 -5.000 1.283 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.462 -5.036 4.223 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.097 -2.474 2.645 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.036 -2.690 4.383 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.761 -3.467 1.227 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.999 -3.234 5.473 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.198 -3.746 1.103 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.437 -3.510 5.352 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.540 -3.773 3.167 1.00 0.00 H new ATOM 292 N THR A 23 -2.692 -3.612 4.054 1.00 0.00 N ATOM 293 CA THR A 23 -4.108 -3.285 3.949 1.00 0.00 C ATOM 294 C THR A 23 -4.307 -1.815 3.597 1.00 0.00 C ATOM 295 O THR A 23 -4.981 -1.488 2.620 1.00 0.00 O ATOM 296 CB THR A 23 -4.855 -3.593 5.260 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.636 -4.956 5.640 1.00 0.00 O ATOM 298 CG2 THR A 23 -6.347 -3.337 5.106 1.00 0.00 C ATOM 0 H THR A 23 -2.269 -3.370 4.950 1.00 0.00 H new ATOM 0 HA THR A 23 -4.518 -3.906 3.152 1.00 0.00 H new ATOM 0 HB THR A 23 -4.468 -2.933 6.037 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.113 -5.143 6.475 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.853 -3.562 6.045 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.512 -2.291 4.846 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.746 -3.974 4.317 1.00 0.00 H new ATOM 306 N GLN A 24 -3.717 -0.934 4.398 1.00 0.00 N ATOM 307 CA GLN A 24 -3.831 0.502 4.170 1.00 0.00 C ATOM 308 C GLN A 24 -2.813 0.971 3.136 1.00 0.00 C ATOM 309 O GLN A 24 -1.713 0.427 3.042 1.00 0.00 O ATOM 310 CB GLN A 24 -3.633 1.265 5.481 1.00 0.00 C ATOM 311 CG GLN A 24 -3.298 2.735 5.284 1.00 0.00 C ATOM 312 CD GLN A 24 -4.503 3.557 4.871 1.00 0.00 C ATOM 313 OE1 GLN A 24 -5.547 3.013 4.513 1.00 0.00 O ATOM 314 NE2 GLN A 24 -4.364 4.877 4.919 1.00 0.00 N ATOM 0 H GLN A 24 -3.155 -1.189 5.210 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.831 0.706 3.787 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.541 1.185 6.079 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.833 0.792 6.050 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.888 3.138 6.210 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.522 2.828 4.525 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.480 5.286 5.222 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.141 5.482 4.653 1.00 0.00 H new ATOM 323 N ASN A 25 -3.187 1.984 2.362 1.00 0.00 N ATOM 324 CA ASN A 25 -2.306 2.526 1.333 1.00 0.00 C ATOM 325 C ASN A 25 -1.075 3.175 1.958 1.00 0.00 C ATOM 326 O ASN A 25 0.058 2.847 1.606 1.00 0.00 O ATOM 327 CB ASN A 25 -3.057 3.548 0.477 1.00 0.00 C ATOM 328 CG ASN A 25 -3.623 4.688 1.301 1.00 0.00 C ATOM 329 OD1 ASN A 25 -4.710 4.578 1.869 1.00 0.00 O ATOM 330 ND2 ASN A 25 -2.887 5.791 1.370 1.00 0.00 N ATOM 0 H ASN A 25 -4.094 2.446 2.427 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.978 1.702 0.699 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.383 3.950 -0.279 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.868 3.048 -0.052 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.217 6.591 1.910 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.992 5.838 0.883 1.00 0.00 H new ATOM 337 N SER A 26 -1.306 4.096 2.887 1.00 0.00 N ATOM 338 CA SER A 26 -0.216 4.794 3.559 1.00 0.00 C ATOM 339 C SER A 26 0.824 3.805 4.078 1.00 0.00 C ATOM 340 O SER A 26 2.006 4.132 4.192 1.00 0.00 O ATOM 341 CB SER A 26 -0.757 5.636 4.716 1.00 0.00 C ATOM 342 OG SER A 26 0.095 6.735 4.990 1.00 0.00 O ATOM 0 H SER A 26 -2.238 4.377 3.192 1.00 0.00 H new ATOM 0 HA SER A 26 0.263 5.452 2.834 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.755 5.998 4.470 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.853 5.016 5.607 1.00 0.00 H new ATOM 0 HG SER A 26 -0.274 7.258 5.732 1.00 0.00 H new ATOM 348 N HIS A 27 0.374 2.594 4.392 1.00 0.00 N ATOM 349 CA HIS A 27 1.265 1.556 4.899 1.00 0.00 C ATOM 350 C HIS A 27 2.227 1.087 3.812 1.00 0.00 C ATOM 351 O HIS A 27 3.408 0.851 4.073 1.00 0.00 O ATOM 352 CB HIS A 27 0.454 0.371 5.424 1.00 0.00 C ATOM 353 CG HIS A 27 -0.443 0.720 6.571 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.176 -0.218 7.266 1.00 0.00 N ATOM 355 CD2 HIS A 27 -0.722 1.914 7.146 1.00 0.00 C ATOM 356 CE1 HIS A 27 -1.869 0.383 8.217 1.00 0.00 C ATOM 357 NE2 HIS A 27 -1.610 1.677 8.166 1.00 0.00 N ATOM 0 H HIS A 27 -0.601 2.308 4.304 1.00 0.00 H new ATOM 0 HA HIS A 27 1.848 1.979 5.717 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.150 -0.034 4.612 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.139 -0.418 5.736 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.321 2.874 6.856 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.534 -0.101 8.917 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.006 2.385 8.784 1.00 0.00 H new ATOM 365 N LEU A 28 1.716 0.954 2.593 1.00 0.00 N ATOM 366 CA LEU A 28 2.530 0.513 1.465 1.00 0.00 C ATOM 367 C LEU A 28 3.582 1.559 1.112 1.00 0.00 C ATOM 368 O LEU A 28 4.783 1.293 1.175 1.00 0.00 O ATOM 369 CB LEU A 28 1.644 0.233 0.250 1.00 0.00 C ATOM 370 CG LEU A 28 2.368 0.086 -1.088 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.315 -1.103 -1.055 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.365 -0.060 -2.224 1.00 0.00 C ATOM 0 H LEU A 28 0.742 1.145 2.360 1.00 0.00 H new ATOM 0 HA LEU A 28 3.040 -0.406 1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.082 -0.681 0.438 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.918 1.041 0.161 1.00 0.00 H new ATOM 0 HG LEU A 28 2.956 0.987 -1.262 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.821 -1.192 -2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.054 -0.958 -0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.749 -2.013 -0.858 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.898 -0.164 -3.169 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.750 -0.944 -2.055 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.727 0.823 -2.262 1.00 0.00 H new ATOM 384 N THR A 29 3.124 2.750 0.740 1.00 0.00 N ATOM 385 CA THR A 29 4.026 3.836 0.378 1.00 0.00 C ATOM 386 C THR A 29 5.077 4.063 1.458 1.00 0.00 C ATOM 387 O THR A 29 6.189 4.504 1.172 1.00 0.00 O ATOM 388 CB THR A 29 3.256 5.150 0.143 1.00 0.00 C ATOM 389 OG1 THR A 29 4.177 6.232 -0.034 1.00 0.00 O ATOM 390 CG2 THR A 29 2.331 5.452 1.312 1.00 0.00 C ATOM 0 H THR A 29 2.134 2.987 0.682 1.00 0.00 H new ATOM 0 HA THR A 29 4.520 3.541 -0.548 1.00 0.00 H new ATOM 0 HB THR A 29 2.652 5.035 -0.757 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.680 7.063 -0.184 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.798 6.384 1.123 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.613 4.640 1.427 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.918 5.548 2.225 1.00 0.00 H new ATOM 398 N ASN A 30 4.717 3.757 2.700 1.00 0.00 N ATOM 399 CA ASN A 30 5.631 3.927 3.824 1.00 0.00 C ATOM 400 C ASN A 30 6.696 2.834 3.830 1.00 0.00 C ATOM 401 O ASN A 30 7.891 3.117 3.911 1.00 0.00 O ATOM 402 CB ASN A 30 4.858 3.908 5.144 1.00 0.00 C ATOM 403 CG ASN A 30 5.773 3.809 6.349 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.403 2.777 6.581 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.850 4.885 7.124 1.00 0.00 N ATOM 0 H ASN A 30 3.800 3.390 2.954 1.00 0.00 H new ATOM 0 HA ASN A 30 6.126 4.892 3.714 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.256 4.813 5.222 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.168 3.065 5.145 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.449 4.877 7.949 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.310 5.719 6.894 1.00 0.00 H new ATOM 412 N HIS A 31 6.253 1.583 3.743 1.00 0.00 N ATOM 413 CA HIS A 31 7.167 0.447 3.737 1.00 0.00 C ATOM 414 C HIS A 31 8.337 0.696 2.789 1.00 0.00 C ATOM 415 O HIS A 31 9.498 0.537 3.166 1.00 0.00 O ATOM 416 CB HIS A 31 6.428 -0.827 3.329 1.00 0.00 C ATOM 417 CG HIS A 31 7.326 -1.887 2.768 1.00 0.00 C ATOM 418 ND1 HIS A 31 8.128 -2.688 3.553 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.544 -2.276 1.490 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.802 -3.523 2.783 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.465 -3.294 1.526 1.00 0.00 N ATOM 0 H HIS A 31 5.267 1.331 3.676 1.00 0.00 H new ATOM 0 HA HIS A 31 7.560 0.323 4.746 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.905 -1.228 4.197 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.669 -0.576 2.588 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.191 -2.643 4.570 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.080 -1.863 0.607 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.508 -4.266 3.123 1.00 0.00 H new ATOM 429 N TRP A 32 8.023 1.087 1.560 1.00 0.00 N ATOM 430 CA TRP A 32 9.048 1.357 0.558 1.00 0.00 C ATOM 431 C TRP A 32 10.262 2.030 1.189 1.00 0.00 C ATOM 432 O TRP A 32 11.401 1.761 0.808 1.00 0.00 O ATOM 433 CB TRP A 32 8.482 2.239 -0.556 1.00 0.00 C ATOM 434 CG TRP A 32 7.880 1.457 -1.685 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.741 0.706 -1.645 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.388 1.349 -3.019 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.510 0.137 -2.874 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.506 0.517 -3.734 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.502 1.875 -3.679 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.704 0.200 -5.075 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.698 1.560 -5.010 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.803 0.729 -5.697 1.00 0.00 C ATOM 0 H TRP A 32 7.067 1.224 1.233 1.00 0.00 H new ATOM 0 HA TRP A 32 9.364 0.405 0.132 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.724 2.900 -0.136 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.277 2.874 -0.947 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.114 0.578 -0.775 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.724 -0.470 -3.108 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.197 2.516 -3.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 7.015 -0.440 -5.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.556 1.961 -5.530 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.984 0.501 -6.737 1.00 0.00 H new ATOM 453 N ARG A 33 10.010 2.907 2.156 1.00 0.00 N ATOM 454 CA ARG A 33 11.083 3.620 2.839 1.00 0.00 C ATOM 455 C ARG A 33 12.180 2.656 3.283 1.00 0.00 C ATOM 456 O ARG A 33 13.366 2.911 3.073 1.00 0.00 O ATOM 457 CB ARG A 33 10.532 4.375 4.050 1.00 0.00 C ATOM 458 CG ARG A 33 9.732 5.614 3.683 1.00 0.00 C ATOM 459 CD ARG A 33 8.840 6.061 4.830 1.00 0.00 C ATOM 460 NE ARG A 33 9.612 6.431 6.013 1.00 0.00 N ATOM 461 CZ ARG A 33 10.214 7.606 6.160 1.00 0.00 C ATOM 462 NH1 ARG A 33 10.132 8.520 5.203 1.00 0.00 N ATOM 463 NH2 ARG A 33 10.899 7.869 7.265 1.00 0.00 N ATOM 0 H ARG A 33 9.073 3.141 2.484 1.00 0.00 H new ATOM 0 HA ARG A 33 11.514 4.335 2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.899 3.703 4.629 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.362 4.666 4.694 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.413 6.422 3.414 1.00 0.00 H new ATOM 0 HG3 ARG A 33 9.121 5.407 2.805 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.237 6.911 4.510 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.148 5.258 5.085 1.00 0.00 H new ATOM 0 HE ARG A 33 9.693 5.750 6.768 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.606 8.322 4.352 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.595 9.422 5.318 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.964 7.168 8.004 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.361 8.772 7.376 1.00 0.00 H new ATOM 477 N ILE A 34 11.774 1.549 3.897 1.00 0.00 N ATOM 478 CA ILE A 34 12.722 0.548 4.369 1.00 0.00 C ATOM 479 C ILE A 34 13.661 0.108 3.250 1.00 0.00 C ATOM 480 O ILE A 34 14.833 -0.184 3.488 1.00 0.00 O ATOM 481 CB ILE A 34 11.999 -0.690 4.933 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.420 -1.532 3.795 1.00 0.00 C ATOM 483 CG2 ILE A 34 10.901 -0.267 5.898 1.00 0.00 C ATOM 484 CD1 ILE A 34 12.373 -2.588 3.281 1.00 0.00 C ATOM 0 H ILE A 34 10.796 1.323 4.079 1.00 0.00 H new ATOM 0 HA ILE A 34 13.303 1.014 5.165 1.00 0.00 H new ATOM 0 HB ILE A 34 12.721 -1.298 5.478 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.506 -2.016 4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.141 -0.874 2.972 1.00 0.00 H new ATOM 0 HG21 ILE A 34 10.399 -1.152 6.288 1.00 0.00 H new ATOM 0 HG22 ILE A 34 11.338 0.296 6.723 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.178 0.359 5.375 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.897 -3.147 2.476 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.278 -2.110 2.905 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.633 -3.269 4.091 1.00 0.00 H new ATOM 496 N HIS A 35 13.137 0.064 2.029 1.00 0.00 N ATOM 497 CA HIS A 35 13.929 -0.338 0.872 1.00 0.00 C ATOM 498 C HIS A 35 14.931 0.749 0.496 1.00 0.00 C ATOM 499 O HIS A 35 16.061 0.458 0.103 1.00 0.00 O ATOM 500 CB HIS A 35 13.016 -0.640 -0.317 1.00 0.00 C ATOM 501 CG HIS A 35 12.308 -1.955 -0.209 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.931 -3.113 0.206 1.00 0.00 N ATOM 503 CD2 HIS A 35 11.022 -2.292 -0.465 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.059 -4.105 0.200 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.893 -3.633 -0.203 1.00 0.00 N ATOM 0 H HIS A 35 12.168 0.302 1.815 1.00 0.00 H new ATOM 0 HA HIS A 35 14.480 -1.241 1.135 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.276 0.155 -0.408 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.609 -0.630 -1.232 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.243 -1.629 -0.811 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.264 -5.128 0.477 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.036 -4.177 -0.303 1.00 0.00 H new