USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 32:sc= 1.23 USER MOD Set 1.2: A 18 CYS SG : rot -106:sc= -0.125 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.3 K(o=-3.7,f=-9.7!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.55 K(o=-3.7,f=-11!) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 27 HIS : no HD1:sc= -0.642 X(o=-0.64,f=-0.55) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.151 K(o=-0.15,f=-1.9!) USER MOD Single : A 20 LYS NZ :NH3+ -130:sc= -0.376 (180deg=-3.53!) USER MOD Single : A 21 ASN : amide:sc= -2.34 K(o=-2.3,f=-4!) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.064 9.199 4.238 1.00 0.00 N ATOM 138 CA TYR A 13 2.051 7.742 4.189 1.00 0.00 C ATOM 139 C TYR A 13 0.670 7.198 4.543 1.00 0.00 C ATOM 140 O TYR A 13 0.547 6.155 5.183 1.00 0.00 O ATOM 141 CB TYR A 13 3.098 7.169 5.145 1.00 0.00 C ATOM 142 CG TYR A 13 4.480 7.748 4.947 1.00 0.00 C ATOM 143 CD1 TYR A 13 4.797 9.017 5.416 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.470 7.025 4.292 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.059 9.550 5.236 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.735 7.550 4.110 1.00 0.00 C ATOM 147 CZ TYR A 13 7.024 8.812 4.583 1.00 0.00 C ATOM 148 OH TYR A 13 8.283 9.339 4.404 1.00 0.00 O ATOM 0 HA TYR A 13 2.293 7.436 3.171 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.780 7.353 6.171 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.144 6.088 5.014 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.044 9.596 5.930 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.247 6.036 3.919 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.288 10.539 5.605 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.493 6.975 3.600 1.00 0.00 H new ATOM 0 HH TYR A 13 8.844 8.692 3.927 1.00 0.00 H new ATOM 158 N GLY A 14 -0.368 7.914 4.120 1.00 0.00 N ATOM 159 CA GLY A 14 -1.726 7.489 4.400 1.00 0.00 C ATOM 160 C GLY A 14 -2.093 6.207 3.679 1.00 0.00 C ATOM 161 O GLY A 14 -1.722 6.009 2.522 1.00 0.00 O ATOM 0 H GLY A 14 -0.292 8.781 3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.844 7.345 5.474 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.418 8.278 4.106 1.00 0.00 H new ATOM 165 N CYS A 15 -2.822 5.332 4.364 1.00 0.00 N ATOM 166 CA CYS A 15 -3.237 4.061 3.783 1.00 0.00 C ATOM 167 C CYS A 15 -4.636 4.168 3.183 1.00 0.00 C ATOM 168 O CYS A 15 -5.578 4.594 3.850 1.00 0.00 O ATOM 169 CB CYS A 15 -3.209 2.958 4.844 1.00 0.00 C ATOM 170 SG CYS A 15 -4.114 1.450 4.372 1.00 0.00 S ATOM 0 H CYS A 15 -3.138 5.480 5.323 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.537 3.809 2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.172 2.696 5.053 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.632 3.348 5.770 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.042 1.286 3.084 1.00 0.00 H new ATOM 175 N ASN A 16 -4.763 3.779 1.919 1.00 0.00 N ATOM 176 CA ASN A 16 -6.046 3.831 1.228 1.00 0.00 C ATOM 177 C ASN A 16 -6.672 2.443 1.136 1.00 0.00 C ATOM 178 O ASN A 16 -7.222 2.067 0.101 1.00 0.00 O ATOM 179 CB ASN A 16 -5.871 4.418 -0.174 1.00 0.00 C ATOM 180 CG ASN A 16 -7.125 5.109 -0.673 1.00 0.00 C ATOM 181 OD1 ASN A 16 -8.005 5.464 0.111 1.00 0.00 O ATOM 182 ND2 ASN A 16 -7.211 5.304 -1.984 1.00 0.00 N ATOM 0 H ASN A 16 -3.993 3.424 1.352 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.713 4.473 1.803 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.046 5.130 -0.166 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.598 3.622 -0.867 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.031 5.765 -2.378 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.457 4.993 -2.596 1.00 0.00 H new ATOM 189 N GLU A 17 -6.582 1.686 2.225 1.00 0.00 N ATOM 190 CA GLU A 17 -7.140 0.339 2.266 1.00 0.00 C ATOM 191 C GLU A 17 -8.034 0.157 3.489 1.00 0.00 C ATOM 192 O GLU A 17 -9.140 -0.375 3.391 1.00 0.00 O ATOM 193 CB GLU A 17 -6.017 -0.701 2.282 1.00 0.00 C ATOM 194 CG GLU A 17 -5.187 -0.720 1.010 1.00 0.00 C ATOM 195 CD GLU A 17 -4.369 0.545 0.828 1.00 0.00 C ATOM 196 OE1 GLU A 17 -3.529 0.838 1.704 1.00 0.00 O ATOM 197 OE2 GLU A 17 -4.571 1.241 -0.189 1.00 0.00 O ATOM 0 H GLU A 17 -6.129 1.982 3.090 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.746 0.197 1.371 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.362 -0.503 3.130 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.450 -1.689 2.438 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.519 -1.581 1.030 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.847 -0.848 0.152 1.00 0.00 H new ATOM 204 N CYS A 18 -7.546 0.603 4.643 1.00 0.00 N ATOM 205 CA CYS A 18 -8.299 0.489 5.886 1.00 0.00 C ATOM 206 C CYS A 18 -8.553 1.865 6.496 1.00 0.00 C ATOM 207 O CYS A 18 -9.664 2.170 6.925 1.00 0.00 O ATOM 208 CB CYS A 18 -7.545 -0.392 6.884 1.00 0.00 C ATOM 209 SG CYS A 18 -6.001 0.346 7.508 1.00 0.00 S ATOM 0 H CYS A 18 -6.633 1.046 4.742 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.260 0.028 5.659 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.199 -0.608 7.729 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.313 -1.345 6.408 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.983 -0.248 6.959 1.00 0.00 H new ATOM 214 N GLY A 19 -7.512 2.693 6.529 1.00 0.00 N ATOM 215 CA GLY A 19 -7.643 4.026 7.088 1.00 0.00 C ATOM 216 C GLY A 19 -6.639 4.293 8.192 1.00 0.00 C ATOM 217 O GLY A 19 -6.997 4.789 9.260 1.00 0.00 O ATOM 0 H GLY A 19 -6.582 2.464 6.179 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.512 4.763 6.296 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.652 4.155 7.480 1.00 0.00 H new ATOM 221 N LYS A 20 -5.378 3.961 7.936 1.00 0.00 N ATOM 222 CA LYS A 20 -4.318 4.167 8.916 1.00 0.00 C ATOM 223 C LYS A 20 -3.127 4.882 8.286 1.00 0.00 C ATOM 224 O LYS A 20 -2.455 4.337 7.412 1.00 0.00 O ATOM 225 CB LYS A 20 -3.871 2.827 9.502 1.00 0.00 C ATOM 226 CG LYS A 20 -4.734 2.350 10.658 1.00 0.00 C ATOM 227 CD LYS A 20 -4.072 1.211 11.415 1.00 0.00 C ATOM 228 CE LYS A 20 -4.962 0.696 12.536 1.00 0.00 C ATOM 229 NZ LYS A 20 -4.722 -0.747 12.815 1.00 0.00 N ATOM 0 H LYS A 20 -5.065 3.548 7.057 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.713 4.793 9.716 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.884 2.073 8.715 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.839 2.915 9.842 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.922 3.180 11.339 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.702 2.022 10.279 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.846 0.398 10.726 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.123 1.551 11.829 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.779 1.276 13.441 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.008 0.845 12.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.630 -1.253 12.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.114 -1.148 12.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.253 -0.849 13.738 1.00 0.00 H new ATOM 243 N ASN A 21 -2.870 6.105 8.739 1.00 0.00 N ATOM 244 CA ASN A 21 -1.758 6.894 8.220 1.00 0.00 C ATOM 245 C ASN A 21 -0.546 6.797 9.142 1.00 0.00 C ATOM 246 O ASN A 21 -0.620 6.215 10.224 1.00 0.00 O ATOM 247 CB ASN A 21 -2.175 8.357 8.059 1.00 0.00 C ATOM 248 CG ASN A 21 -3.327 8.527 7.087 1.00 0.00 C ATOM 249 OD1 ASN A 21 -4.311 7.789 7.139 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.207 9.501 6.193 1.00 0.00 N ATOM 0 H ASN A 21 -3.416 6.571 9.464 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.484 6.492 7.245 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.461 8.759 9.031 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.321 8.939 7.712 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.949 9.662 5.512 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.373 10.088 6.187 1.00 0.00 H new ATOM 257 N PHE A 22 0.570 7.372 8.705 1.00 0.00 N ATOM 258 CA PHE A 22 1.799 7.351 9.490 1.00 0.00 C ATOM 259 C PHE A 22 2.734 8.480 9.067 1.00 0.00 C ATOM 260 O PHE A 22 2.718 8.915 7.916 1.00 0.00 O ATOM 261 CB PHE A 22 2.505 6.003 9.334 1.00 0.00 C ATOM 262 CG PHE A 22 1.611 4.824 9.592 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.358 4.399 10.886 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.023 4.140 8.540 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.536 3.314 11.126 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.199 3.055 8.773 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.045 2.642 10.069 1.00 0.00 C ATOM 0 H PHE A 22 0.648 7.858 7.812 1.00 0.00 H new ATOM 0 HA PHE A 22 1.534 7.496 10.537 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.909 5.928 8.324 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.351 5.964 10.020 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.808 4.922 11.717 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.211 4.459 7.525 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.348 2.992 12.140 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.253 2.531 7.944 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.689 1.795 10.255 1.00 0.00 H new ATOM 277 N GLY A 23 3.548 8.950 10.007 1.00 0.00 N ATOM 278 CA GLY A 23 4.478 10.024 9.713 1.00 0.00 C ATOM 279 C GLY A 23 5.870 9.515 9.395 1.00 0.00 C ATOM 280 O GLY A 23 6.826 10.290 9.346 1.00 0.00 O ATOM 0 H GLY A 23 3.580 8.606 10.967 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.104 10.603 8.868 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.528 10.701 10.566 1.00 0.00 H new ATOM 284 N ARG A 24 5.986 8.209 9.180 1.00 0.00 N ATOM 285 CA ARG A 24 7.272 7.597 8.868 1.00 0.00 C ATOM 286 C ARG A 24 7.148 6.648 7.679 1.00 0.00 C ATOM 287 O ARG A 24 6.045 6.261 7.292 1.00 0.00 O ATOM 288 CB ARG A 24 7.809 6.841 10.084 1.00 0.00 C ATOM 289 CG ARG A 24 7.939 7.703 11.329 1.00 0.00 C ATOM 290 CD ARG A 24 9.028 8.752 11.169 1.00 0.00 C ATOM 291 NE ARG A 24 9.608 9.139 12.452 1.00 0.00 N ATOM 292 CZ ARG A 24 10.526 8.422 13.091 1.00 0.00 C ATOM 293 NH1 ARG A 24 10.966 7.286 12.568 1.00 0.00 N ATOM 294 NH2 ARG A 24 11.005 8.841 14.255 1.00 0.00 N ATOM 0 H ARG A 24 5.205 7.554 9.216 1.00 0.00 H new ATOM 0 HA ARG A 24 7.970 8.392 8.605 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.148 6.002 10.301 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.785 6.422 9.839 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.987 8.193 11.534 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.164 7.071 12.188 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.812 8.364 10.519 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.614 9.633 10.678 1.00 0.00 H new ATOM 0 HE ARG A 24 9.291 10.008 12.881 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.600 6.961 11.673 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.671 6.737 13.060 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.669 9.714 14.660 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.710 8.290 14.745 1.00 0.00 H new ATOM 308 N HIS A 25 8.287 6.277 7.104 1.00 0.00 N ATOM 309 CA HIS A 25 8.307 5.373 5.959 1.00 0.00 C ATOM 310 C HIS A 25 8.155 3.923 6.409 1.00 0.00 C ATOM 311 O HIS A 25 7.235 3.224 5.983 1.00 0.00 O ATOM 312 CB HIS A 25 9.607 5.541 5.172 1.00 0.00 C ATOM 313 CG HIS A 25 9.889 4.409 4.233 1.00 0.00 C ATOM 314 ND1 HIS A 25 9.258 4.266 3.015 1.00 0.00 N ATOM 315 CD2 HIS A 25 10.742 3.363 4.338 1.00 0.00 C ATOM 316 CE1 HIS A 25 9.709 3.181 2.412 1.00 0.00 C ATOM 317 NE2 HIS A 25 10.611 2.615 3.194 1.00 0.00 N ATOM 0 H HIS A 25 9.208 6.588 7.412 1.00 0.00 H new ATOM 0 HA HIS A 25 7.465 5.625 5.314 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.561 6.470 4.604 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.437 5.636 5.873 1.00 0.00 H new ATOM 0 HD2 HIS A 25 11.402 3.156 5.167 1.00 0.00 H new ATOM 0 HE1 HIS A 25 9.394 2.818 1.445 1.00 0.00 H new ATOM 0 HE2 HIS A 25 11.127 1.761 2.982 1.00 0.00 H new ATOM 325 N SER A 26 9.063 3.478 7.271 1.00 0.00 N ATOM 326 CA SER A 26 9.032 2.110 7.775 1.00 0.00 C ATOM 327 C SER A 26 7.672 1.786 8.385 1.00 0.00 C ATOM 328 O SER A 26 7.113 0.714 8.150 1.00 0.00 O ATOM 329 CB SER A 26 10.133 1.903 8.817 1.00 0.00 C ATOM 330 OG SER A 26 10.028 2.851 9.866 1.00 0.00 O ATOM 0 H SER A 26 9.829 4.044 7.635 1.00 0.00 H new ATOM 0 HA SER A 26 9.204 1.436 6.936 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.066 0.895 9.226 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.110 1.990 8.341 1.00 0.00 H new ATOM 0 HG SER A 26 10.742 2.696 10.519 1.00 0.00 H new ATOM 336 N HIS A 27 7.144 2.720 9.170 1.00 0.00 N ATOM 337 CA HIS A 27 5.849 2.535 9.813 1.00 0.00 C ATOM 338 C HIS A 27 4.809 2.044 8.811 1.00 0.00 C ATOM 339 O HIS A 27 4.104 1.065 9.061 1.00 0.00 O ATOM 340 CB HIS A 27 5.381 3.844 10.451 1.00 0.00 C ATOM 341 CG HIS A 27 6.025 4.131 11.772 1.00 0.00 C ATOM 342 ND1 HIS A 27 5.327 4.602 12.863 1.00 0.00 N ATOM 343 CD2 HIS A 27 7.312 4.009 12.175 1.00 0.00 C ATOM 344 CE1 HIS A 27 6.156 4.759 13.880 1.00 0.00 C ATOM 345 NE2 HIS A 27 7.367 4.406 13.488 1.00 0.00 N ATOM 0 H HIS A 27 7.593 3.612 9.376 1.00 0.00 H new ATOM 0 HA HIS A 27 5.963 1.780 10.591 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.591 4.667 9.768 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.300 3.808 10.584 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.141 3.664 11.575 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.889 5.115 14.864 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.207 4.425 14.067 1.00 0.00 H new ATOM 353 N LEU A 28 4.718 2.729 7.676 1.00 0.00 N ATOM 354 CA LEU A 28 3.764 2.362 6.636 1.00 0.00 C ATOM 355 C LEU A 28 4.053 0.964 6.100 1.00 0.00 C ATOM 356 O LEU A 28 3.154 0.127 6.006 1.00 0.00 O ATOM 357 CB LEU A 28 3.810 3.378 5.493 1.00 0.00 C ATOM 358 CG LEU A 28 3.014 3.015 4.239 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.521 3.034 4.530 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.349 3.966 3.100 1.00 0.00 C ATOM 0 H LEU A 28 5.293 3.541 7.453 1.00 0.00 H new ATOM 0 HA LEU A 28 2.767 2.363 7.076 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.443 4.333 5.868 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.851 3.527 5.207 1.00 0.00 H new ATOM 0 HG LEU A 28 3.292 2.005 3.936 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.971 2.773 3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.294 2.312 5.314 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.227 4.031 4.859 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.773 3.692 2.216 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.101 4.986 3.393 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.413 3.902 2.874 1.00 0.00 H new ATOM 372 N ILE A 29 5.311 0.717 5.752 1.00 0.00 N ATOM 373 CA ILE A 29 5.719 -0.581 5.229 1.00 0.00 C ATOM 374 C ILE A 29 5.121 -1.717 6.052 1.00 0.00 C ATOM 375 O ILE A 29 4.300 -2.489 5.557 1.00 0.00 O ATOM 376 CB ILE A 29 7.252 -0.725 5.213 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.873 0.306 4.269 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.647 -2.135 4.800 1.00 0.00 C ATOM 379 CD1 ILE A 29 7.420 0.161 2.833 1.00 0.00 C ATOM 0 H ILE A 29 6.066 1.399 5.823 1.00 0.00 H new ATOM 0 HA ILE A 29 5.346 -0.641 4.206 1.00 0.00 H new ATOM 0 HB ILE A 29 7.630 -0.543 6.219 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.622 1.307 4.621 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.959 0.216 4.310 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.734 -2.221 4.793 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.230 -2.852 5.508 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.260 -2.344 3.802 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.900 0.925 2.221 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.695 -0.827 2.463 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.338 0.280 2.779 1.00 0.00 H new ATOM 391 N GLU A 30 5.538 -1.812 7.311 1.00 0.00 N ATOM 392 CA GLU A 30 5.042 -2.854 8.202 1.00 0.00 C ATOM 393 C GLU A 30 3.516 -2.888 8.204 1.00 0.00 C ATOM 394 O GLU A 30 2.908 -3.953 8.091 1.00 0.00 O ATOM 395 CB GLU A 30 5.559 -2.628 9.624 1.00 0.00 C ATOM 396 CG GLU A 30 7.074 -2.668 9.735 1.00 0.00 C ATOM 397 CD GLU A 30 7.551 -2.852 11.162 1.00 0.00 C ATOM 398 OE1 GLU A 30 6.773 -3.382 11.983 1.00 0.00 O ATOM 399 OE2 GLU A 30 8.700 -2.465 11.459 1.00 0.00 O ATOM 0 H GLU A 30 6.217 -1.181 7.736 1.00 0.00 H new ATOM 0 HA GLU A 30 5.409 -3.813 7.837 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.202 -1.662 9.982 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.135 -3.388 10.281 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.458 -3.482 9.120 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.488 -1.743 9.334 1.00 0.00 H new ATOM 406 N HIS A 31 2.904 -1.716 8.333 1.00 0.00 N ATOM 407 CA HIS A 31 1.449 -1.611 8.349 1.00 0.00 C ATOM 408 C HIS A 31 0.839 -2.331 7.151 1.00 0.00 C ATOM 409 O HIS A 31 -0.157 -3.043 7.283 1.00 0.00 O ATOM 410 CB HIS A 31 1.023 -0.142 8.348 1.00 0.00 C ATOM 411 CG HIS A 31 -0.413 0.064 7.974 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.462 -0.271 8.804 1.00 0.00 N ATOM 413 CD2 HIS A 31 -0.971 0.577 6.853 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.603 0.025 8.208 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.333 0.541 7.022 1.00 0.00 N ATOM 0 H HIS A 31 3.392 -0.826 8.428 1.00 0.00 H new ATOM 0 HA HIS A 31 1.085 -2.087 9.260 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.196 0.279 9.338 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.654 0.411 7.652 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.443 0.946 5.986 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.589 -0.129 8.620 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.024 0.860 6.343 1.00 0.00 H new ATOM 423 N LEU A 32 1.442 -2.140 5.983 1.00 0.00 N ATOM 424 CA LEU A 32 0.957 -2.771 4.760 1.00 0.00 C ATOM 425 C LEU A 32 0.956 -4.290 4.895 1.00 0.00 C ATOM 426 O LEU A 32 0.216 -4.986 4.199 1.00 0.00 O ATOM 427 CB LEU A 32 1.824 -2.354 3.570 1.00 0.00 C ATOM 428 CG LEU A 32 1.479 -1.010 2.927 1.00 0.00 C ATOM 429 CD1 LEU A 32 2.639 -0.511 2.079 1.00 0.00 C ATOM 430 CD2 LEU A 32 0.215 -1.128 2.089 1.00 0.00 C ATOM 0 H LEU A 32 2.267 -1.554 5.857 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.067 -2.439 4.590 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.863 -2.322 3.897 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.754 -3.128 2.806 1.00 0.00 H new ATOM 0 HG LEU A 32 1.298 -0.285 3.721 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.376 0.446 1.629 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.521 -0.387 2.707 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.852 -1.235 1.292 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.015 -0.162 1.639 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.367 -1.867 1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.615 -1.439 2.724 1.00 0.00 H new ATOM 442 N LYS A 33 1.788 -4.800 5.796 1.00 0.00 N ATOM 443 CA LYS A 33 1.882 -6.237 6.027 1.00 0.00 C ATOM 444 C LYS A 33 0.519 -6.819 6.390 1.00 0.00 C ATOM 445 O LYS A 33 0.011 -7.707 5.705 1.00 0.00 O ATOM 446 CB LYS A 33 2.888 -6.531 7.141 1.00 0.00 C ATOM 447 CG LYS A 33 4.238 -5.866 6.934 1.00 0.00 C ATOM 448 CD LYS A 33 5.181 -6.755 6.140 1.00 0.00 C ATOM 449 CE LYS A 33 6.200 -5.934 5.365 1.00 0.00 C ATOM 450 NZ LYS A 33 6.656 -6.637 4.133 1.00 0.00 N ATOM 0 H LYS A 33 2.408 -4.239 6.380 1.00 0.00 H new ATOM 0 HA LYS A 33 2.224 -6.707 5.105 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.471 -6.199 8.092 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.031 -7.609 7.214 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.102 -4.919 6.411 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.683 -5.635 7.902 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.699 -7.435 6.817 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.606 -7.371 5.448 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.762 -4.973 5.094 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.059 -5.725 6.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.350 -6.046 3.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.097 -7.542 4.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.840 -6.814 3.513 1.00 0.00 H new ATOM 464 N ARG A 34 -0.066 -6.313 7.470 1.00 0.00 N ATOM 465 CA ARG A 34 -1.370 -6.783 7.924 1.00 0.00 C ATOM 466 C ARG A 34 -2.335 -6.925 6.751 1.00 0.00 C ATOM 467 O ARG A 34 -3.207 -7.794 6.752 1.00 0.00 O ATOM 468 CB ARG A 34 -1.949 -5.821 8.962 1.00 0.00 C ATOM 469 CG ARG A 34 -2.790 -4.708 8.359 1.00 0.00 C ATOM 470 CD ARG A 34 -3.511 -3.909 9.433 1.00 0.00 C ATOM 471 NE ARG A 34 -4.790 -4.512 9.799 1.00 0.00 N ATOM 472 CZ ARG A 34 -5.771 -3.847 10.398 1.00 0.00 C ATOM 473 NH1 ARG A 34 -5.621 -2.564 10.697 1.00 0.00 N ATOM 474 NH2 ARG A 34 -6.906 -4.465 10.699 1.00 0.00 N ATOM 0 H ARG A 34 0.342 -5.578 8.047 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.236 -7.763 8.382 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.560 -6.385 9.667 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.131 -5.379 9.531 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.152 -4.043 7.777 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.519 -5.134 7.670 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.878 -3.837 10.317 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.678 -2.892 9.077 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.938 -5.498 9.583 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.750 -2.085 10.467 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.376 -2.056 11.157 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -7.026 -5.452 10.470 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.659 -3.953 11.159 1.00 0.00 H new ATOM 488 N HIS A 35 -2.173 -6.064 5.751 1.00 0.00 N ATOM 489 CA HIS A 35 -3.030 -6.093 4.571 1.00 0.00 C ATOM 490 C HIS A 35 -2.504 -7.090 3.542 1.00 0.00 C ATOM 491 O HIS A 35 -2.612 -6.867 2.336 1.00 0.00 O ATOM 492 CB HIS A 35 -3.123 -4.700 3.947 1.00 0.00 C ATOM 493 CG HIS A 35 -3.573 -3.643 4.908 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.502 -3.874 5.901 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.215 -2.343 5.025 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.697 -2.762 6.586 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.927 -1.817 6.075 1.00 0.00 N ATOM 0 H HIS A 35 -1.457 -5.338 5.734 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.025 -6.410 4.883 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.147 -4.424 3.547 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.815 -4.733 3.106 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.966 -4.765 6.079 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.502 -1.817 4.407 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.371 -2.645 7.422 1.00 0.00 H new