USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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 24 GLN : amide:sc= 0 K(o=-1.3,f=-2.5) USER MOD Set 1.2: A 26 SER OG : rot 180:sc=0.000662 USER MOD Set 1.3: A 27 HIS :FLIP no HE2:sc= -1.27 F(o=-2.7!,f=-1.3) USER MOD Set 2.1: A 15 CYS SG : rot 110:sc= -0.722 USER MOD Set 2.2: A 18 CYS SG : rot -36:sc= 0.218 USER MOD Set 2.3: A 31 HIS : no HD1:sc= 0.235 K(o=-5.6,f=-10) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -5.32! C(o=-5.6!,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.132 K(o=-0.13,f=-2.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.241 USER MOD Single : A 25 ASN : amide:sc= -1.07! C(o=-1.1!,f=-0.98!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0481 USER MOD Single : A 30 ASN : amide:sc= -0.0484 X(o=-0.048,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -3.024 -3.239 -2.459 1.00 0.00 N ATOM 136 CA TYR A 13 -1.776 -2.611 -2.042 1.00 0.00 C ATOM 137 C TYR A 13 -0.710 -3.661 -1.743 1.00 0.00 C ATOM 138 O TYR A 13 -0.645 -4.200 -0.638 1.00 0.00 O ATOM 139 CB TYR A 13 -2.007 -1.737 -0.808 1.00 0.00 C ATOM 140 CG TYR A 13 -2.995 -0.615 -1.037 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.629 0.526 -1.739 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.294 -0.698 -0.552 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.528 1.554 -1.950 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.200 0.324 -0.759 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.812 1.448 -1.458 1.00 0.00 C ATOM 146 OH TYR A 13 -5.711 2.469 -1.667 1.00 0.00 O ATOM 0 HA TYR A 13 -1.423 -1.985 -2.862 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.365 -2.364 0.009 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.055 -1.312 -0.491 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.625 0.611 -2.127 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.601 -1.576 -0.004 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.227 2.435 -2.497 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.206 0.243 -0.376 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.571 2.237 -1.258 1.00 0.00 H new ATOM 156 N LYS A 14 0.124 -3.948 -2.737 1.00 0.00 N ATOM 157 CA LYS A 14 1.189 -4.932 -2.582 1.00 0.00 C ATOM 158 C LYS A 14 2.505 -4.401 -3.142 1.00 0.00 C ATOM 159 O LYS A 14 2.533 -3.772 -4.200 1.00 0.00 O ATOM 160 CB LYS A 14 0.812 -6.236 -3.288 1.00 0.00 C ATOM 161 CG LYS A 14 1.987 -7.176 -3.497 1.00 0.00 C ATOM 162 CD LYS A 14 2.676 -6.920 -4.826 1.00 0.00 C ATOM 163 CE LYS A 14 3.447 -8.144 -5.299 1.00 0.00 C ATOM 164 NZ LYS A 14 2.581 -9.083 -6.064 1.00 0.00 N ATOM 0 H LYS A 14 0.083 -3.513 -3.659 1.00 0.00 H new ATOM 0 HA LYS A 14 1.319 -5.126 -1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.047 -6.748 -2.704 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.369 -6.001 -4.256 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.703 -7.051 -2.685 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.639 -8.208 -3.459 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.933 -6.645 -5.575 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.358 -6.075 -4.727 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.282 -7.828 -5.925 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.872 -8.661 -4.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.143 -9.903 -6.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.798 -9.405 -5.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.196 -8.598 -6.899 1.00 0.00 H new ATOM 178 N CYS A 15 3.594 -4.660 -2.425 1.00 0.00 N ATOM 179 CA CYS A 15 4.914 -4.209 -2.850 1.00 0.00 C ATOM 180 C CYS A 15 5.496 -5.148 -3.904 1.00 0.00 C ATOM 181 O CYS A 15 5.351 -6.366 -3.813 1.00 0.00 O ATOM 182 CB CYS A 15 5.858 -4.125 -1.649 1.00 0.00 C ATOM 183 SG CYS A 15 7.570 -3.673 -2.079 1.00 0.00 S ATOM 0 H CYS A 15 3.588 -5.180 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 15 4.808 -3.218 -3.290 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.466 -3.392 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.865 -5.088 -1.138 1.00 0.00 H new ATOM 0 HG CYS A 15 7.822 -2.472 -1.650 1.00 0.00 H new ATOM 188 N ASN A 16 6.155 -4.570 -4.903 1.00 0.00 N ATOM 189 CA ASN A 16 6.759 -5.354 -5.974 1.00 0.00 C ATOM 190 C ASN A 16 8.257 -5.526 -5.744 1.00 0.00 C ATOM 191 O ASN A 16 8.857 -6.499 -6.201 1.00 0.00 O ATOM 192 CB ASN A 16 6.513 -4.682 -7.327 1.00 0.00 C ATOM 193 CG ASN A 16 5.051 -4.708 -7.728 1.00 0.00 C ATOM 194 OD1 ASN A 16 4.165 -4.506 -6.898 1.00 0.00 O ATOM 195 ND2 ASN A 16 4.793 -4.958 -9.006 1.00 0.00 N ATOM 0 H ASN A 16 6.284 -3.562 -4.993 1.00 0.00 H new ATOM 0 HA ASN A 16 6.294 -6.340 -5.975 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.857 -3.649 -7.284 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.106 -5.184 -8.092 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.828 -4.989 -9.335 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.560 -5.120 -9.659 1.00 0.00 H new ATOM 202 N GLU A 17 8.855 -4.575 -5.033 1.00 0.00 N ATOM 203 CA GLU A 17 10.283 -4.622 -4.743 1.00 0.00 C ATOM 204 C GLU A 17 10.656 -5.934 -4.058 1.00 0.00 C ATOM 205 O GLU A 17 11.680 -6.542 -4.370 1.00 0.00 O ATOM 206 CB GLU A 17 10.686 -3.440 -3.859 1.00 0.00 C ATOM 207 CG GLU A 17 10.827 -2.132 -4.620 1.00 0.00 C ATOM 208 CD GLU A 17 11.614 -2.287 -5.906 1.00 0.00 C ATOM 209 OE1 GLU A 17 10.994 -2.586 -6.948 1.00 0.00 O ATOM 210 OE2 GLU A 17 12.849 -2.110 -5.872 1.00 0.00 O ATOM 0 H GLU A 17 8.373 -3.763 -4.647 1.00 0.00 H new ATOM 0 HA GLU A 17 10.822 -4.559 -5.688 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.942 -3.315 -3.073 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.632 -3.669 -3.369 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.836 -1.741 -4.850 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.320 -1.397 -3.983 1.00 0.00 H new ATOM 217 N CYS A 18 9.818 -6.364 -3.120 1.00 0.00 N ATOM 218 CA CYS A 18 10.058 -7.602 -2.389 1.00 0.00 C ATOM 219 C CYS A 18 8.853 -8.534 -2.486 1.00 0.00 C ATOM 220 O CYS A 18 8.995 -9.721 -2.776 1.00 0.00 O ATOM 221 CB CYS A 18 10.366 -7.300 -0.921 1.00 0.00 C ATOM 222 SG CYS A 18 9.054 -6.375 -0.061 1.00 0.00 S ATOM 0 H CYS A 18 8.966 -5.873 -2.849 1.00 0.00 H new ATOM 0 HA CYS A 18 10.917 -8.100 -2.839 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.537 -8.240 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.294 -6.730 -0.865 1.00 0.00 H new ATOM 0 HG CYS A 18 8.520 -5.517 -0.879 1.00 0.00 H new ATOM 227 N GLY A 19 7.667 -7.985 -2.241 1.00 0.00 N ATOM 228 CA GLY A 19 6.455 -8.781 -2.305 1.00 0.00 C ATOM 229 C GLY A 19 5.642 -8.703 -1.028 1.00 0.00 C ATOM 230 O GLY A 19 4.926 -9.643 -0.681 1.00 0.00 O ATOM 0 H GLY A 19 7.524 -7.004 -2.000 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.845 -8.441 -3.142 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.717 -9.821 -2.503 1.00 0.00 H new ATOM 234 N LYS A 20 5.752 -7.581 -0.326 1.00 0.00 N ATOM 235 CA LYS A 20 5.022 -7.383 0.921 1.00 0.00 C ATOM 236 C LYS A 20 3.561 -7.042 0.648 1.00 0.00 C ATOM 237 O LYS A 20 3.206 -6.630 -0.457 1.00 0.00 O ATOM 238 CB LYS A 20 5.672 -6.270 1.745 1.00 0.00 C ATOM 239 CG LYS A 20 5.533 -6.463 3.245 1.00 0.00 C ATOM 240 CD LYS A 20 6.710 -7.235 3.819 1.00 0.00 C ATOM 241 CE LYS A 20 6.300 -8.056 5.032 1.00 0.00 C ATOM 242 NZ LYS A 20 6.338 -7.252 6.284 1.00 0.00 N ATOM 0 H LYS A 20 6.340 -6.794 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 20 5.059 -8.314 1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.730 -6.212 1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.225 -5.315 1.467 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.462 -5.491 3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.607 -6.996 3.460 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.122 -7.894 3.055 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.501 -6.539 4.100 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.294 -8.448 4.882 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.965 -8.914 5.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.052 -7.847 7.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.304 -6.899 6.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.685 -6.447 6.200 1.00 0.00 H new ATOM 256 N VAL A 21 2.718 -7.215 1.661 1.00 0.00 N ATOM 257 CA VAL A 21 1.296 -6.922 1.530 1.00 0.00 C ATOM 258 C VAL A 21 0.792 -6.105 2.714 1.00 0.00 C ATOM 259 O VAL A 21 1.254 -6.276 3.842 1.00 0.00 O ATOM 260 CB VAL A 21 0.465 -8.214 1.421 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.023 -7.898 1.460 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.824 -8.973 0.153 1.00 0.00 C ATOM 0 H VAL A 21 2.995 -7.557 2.581 1.00 0.00 H new ATOM 0 HA VAL A 21 1.175 -6.342 0.615 1.00 0.00 H new ATOM 0 HB VAL A 21 0.699 -8.849 2.276 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.594 -8.823 1.382 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.265 -7.401 2.399 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.278 -7.243 0.627 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.227 -9.883 0.092 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.620 -8.347 -0.716 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.882 -9.234 0.172 1.00 0.00 H new ATOM 272 N PHE A 22 -0.160 -5.216 2.450 1.00 0.00 N ATOM 273 CA PHE A 22 -0.728 -4.371 3.494 1.00 0.00 C ATOM 274 C PHE A 22 -2.212 -4.118 3.243 1.00 0.00 C ATOM 275 O PHE A 22 -2.692 -4.239 2.115 1.00 0.00 O ATOM 276 CB PHE A 22 0.023 -3.039 3.566 1.00 0.00 C ATOM 277 CG PHE A 22 1.515 -3.186 3.476 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.139 -3.316 2.246 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.293 -3.195 4.622 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.512 -3.451 2.160 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.666 -3.330 4.542 1.00 0.00 C ATOM 282 CZ PHE A 22 4.276 -3.459 3.310 1.00 0.00 C ATOM 0 H PHE A 22 -0.554 -5.062 1.522 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.623 -4.892 4.446 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.320 -2.394 2.757 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.229 -2.539 4.501 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.546 -3.312 1.344 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.821 -3.095 5.589 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.986 -3.550 1.195 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.262 -3.335 5.443 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.349 -3.566 3.246 1.00 0.00 H new ATOM 292 N THR A 23 -2.934 -3.768 4.302 1.00 0.00 N ATOM 293 CA THR A 23 -4.363 -3.500 4.199 1.00 0.00 C ATOM 294 C THR A 23 -4.622 -2.111 3.628 1.00 0.00 C ATOM 295 O THR A 23 -5.331 -1.962 2.633 1.00 0.00 O ATOM 296 CB THR A 23 -5.057 -3.617 5.569 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.491 -2.676 6.487 1.00 0.00 O ATOM 298 CG2 THR A 23 -4.917 -5.025 6.128 1.00 0.00 C ATOM 0 H THR A 23 -2.552 -3.663 5.242 1.00 0.00 H new ATOM 0 HA THR A 23 -4.777 -4.250 3.525 1.00 0.00 H new ATOM 0 HB THR A 23 -6.117 -3.400 5.434 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.939 -2.756 7.355 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.415 -5.083 7.096 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.375 -5.736 5.441 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.861 -5.265 6.248 1.00 0.00 H new ATOM 306 N GLN A 24 -4.042 -1.097 4.263 1.00 0.00 N ATOM 307 CA GLN A 24 -4.211 0.280 3.816 1.00 0.00 C ATOM 308 C GLN A 24 -3.144 0.656 2.794 1.00 0.00 C ATOM 309 O GLN A 24 -2.223 -0.116 2.532 1.00 0.00 O ATOM 310 CB GLN A 24 -4.151 1.236 5.009 1.00 0.00 C ATOM 311 CG GLN A 24 -5.221 0.971 6.056 1.00 0.00 C ATOM 312 CD GLN A 24 -5.604 2.218 6.828 1.00 0.00 C ATOM 313 OE1 GLN A 24 -5.023 2.519 7.871 1.00 0.00 O ATOM 314 NE2 GLN A 24 -6.586 2.953 6.318 1.00 0.00 N ATOM 0 H GLN A 24 -3.452 -1.204 5.088 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.188 0.364 3.340 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.170 1.159 5.477 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.253 2.260 4.649 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.107 0.563 5.569 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.863 0.213 6.752 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.040 2.666 5.451 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.886 3.804 6.794 1.00 0.00 H new ATOM 323 N ASN A 25 -3.275 1.848 2.220 1.00 0.00 N ATOM 324 CA ASN A 25 -2.322 2.326 1.225 1.00 0.00 C ATOM 325 C ASN A 25 -1.101 2.947 1.896 1.00 0.00 C ATOM 326 O ASN A 25 0.037 2.678 1.510 1.00 0.00 O ATOM 327 CB ASN A 25 -2.987 3.349 0.301 1.00 0.00 C ATOM 328 CG ASN A 25 -2.851 4.768 0.819 1.00 0.00 C ATOM 329 OD1 ASN A 25 -3.671 5.233 1.611 1.00 0.00 O ATOM 330 ND2 ASN A 25 -1.813 5.464 0.371 1.00 0.00 N ATOM 0 H ASN A 25 -4.032 2.500 2.427 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.994 1.472 0.633 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.541 3.283 -0.691 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.044 3.104 0.192 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.670 6.425 0.683 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.158 5.038 -0.285 1.00 0.00 H new ATOM 337 N SER A 26 -1.346 3.780 2.902 1.00 0.00 N ATOM 338 CA SER A 26 -0.267 4.443 3.626 1.00 0.00 C ATOM 339 C SER A 26 0.724 3.423 4.178 1.00 0.00 C ATOM 340 O SER A 26 1.905 3.721 4.357 1.00 0.00 O ATOM 341 CB SER A 26 -0.834 5.289 4.767 1.00 0.00 C ATOM 342 OG SER A 26 -1.202 4.478 5.869 1.00 0.00 O ATOM 0 H SER A 26 -2.282 4.012 3.235 1.00 0.00 H new ATOM 0 HA SER A 26 0.259 5.094 2.928 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.092 6.023 5.083 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.703 5.845 4.415 1.00 0.00 H new ATOM 0 HG SER A 26 -1.560 5.043 6.586 1.00 0.00 H new ATOM 348 N HIS A 27 0.234 2.216 4.447 1.00 0.00 N ATOM 349 CA HIS A 27 1.075 1.150 4.978 1.00 0.00 C ATOM 350 C HIS A 27 2.108 0.707 3.946 1.00 0.00 C ATOM 351 O HIS A 27 3.267 0.458 4.279 1.00 0.00 O ATOM 352 CB HIS A 27 0.217 -0.042 5.403 1.00 0.00 C ATOM 353 CG HIS A 27 -0.623 0.226 6.614 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.362 1.307 6.957 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.769 -0.679 7.644 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.937 1.038 8.174 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.564 -0.167 8.567 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.741 1.953 4.306 1.00 0.00 H new ATOM 0 HA HIS A 27 1.602 1.537 5.850 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.433 -0.325 4.575 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.867 -0.894 5.603 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -1.471 2.162 6.412 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.306 -1.654 7.689 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.588 1.703 8.721 1.00 0.00 H new ATOM 365 N LEU A 28 1.679 0.609 2.692 1.00 0.00 N ATOM 366 CA LEU A 28 2.565 0.194 1.611 1.00 0.00 C ATOM 367 C LEU A 28 3.568 1.294 1.277 1.00 0.00 C ATOM 368 O LEU A 28 4.780 1.091 1.360 1.00 0.00 O ATOM 369 CB LEU A 28 1.751 -0.164 0.366 1.00 0.00 C ATOM 370 CG LEU A 28 2.547 -0.344 -0.927 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.358 -1.629 -0.880 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.615 -0.343 -2.131 1.00 0.00 C ATOM 0 H LEU A 28 0.723 0.811 2.399 1.00 0.00 H new ATOM 0 HA LEU A 28 3.115 -0.686 1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.206 -1.087 0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.007 0.617 0.206 1.00 0.00 H new ATOM 0 HG LEU A 28 3.238 0.494 -1.026 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.918 -1.740 -1.809 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.052 -1.591 -0.040 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.686 -2.479 -0.757 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.198 -0.472 -3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.900 -1.161 -2.039 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.078 0.605 -2.175 1.00 0.00 H new ATOM 384 N THR A 29 3.055 2.462 0.901 1.00 0.00 N ATOM 385 CA THR A 29 3.905 3.594 0.556 1.00 0.00 C ATOM 386 C THR A 29 5.050 3.745 1.550 1.00 0.00 C ATOM 387 O THR A 29 6.199 3.954 1.161 1.00 0.00 O ATOM 388 CB THR A 29 3.101 4.907 0.513 1.00 0.00 C ATOM 389 OG1 THR A 29 1.797 4.666 -0.029 1.00 0.00 O ATOM 390 CG2 THR A 29 3.818 5.954 -0.327 1.00 0.00 C ATOM 0 H THR A 29 2.055 2.648 0.828 1.00 0.00 H new ATOM 0 HA THR A 29 4.312 3.393 -0.435 1.00 0.00 H new ATOM 0 HB THR A 29 3.007 5.283 1.532 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.292 5.505 -0.051 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.231 6.872 -0.343 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.798 6.157 0.104 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.939 5.583 -1.345 1.00 0.00 H new ATOM 398 N ASN A 30 4.730 3.638 2.835 1.00 0.00 N ATOM 399 CA ASN A 30 5.733 3.763 3.886 1.00 0.00 C ATOM 400 C ASN A 30 6.803 2.684 3.748 1.00 0.00 C ATOM 401 O ASN A 30 7.999 2.978 3.729 1.00 0.00 O ATOM 402 CB ASN A 30 5.074 3.670 5.264 1.00 0.00 C ATOM 403 CG ASN A 30 6.036 3.192 6.334 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.826 3.972 6.867 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.973 1.905 6.654 1.00 0.00 N ATOM 0 H ASN A 30 3.784 3.465 3.174 1.00 0.00 H new ATOM 0 HA ASN A 30 6.210 4.738 3.784 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.682 4.648 5.543 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.225 2.989 5.212 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.595 1.526 7.368 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.302 1.295 6.186 1.00 0.00 H new ATOM 412 N HIS A 31 6.364 1.433 3.651 1.00 0.00 N ATOM 413 CA HIS A 31 7.284 0.309 3.513 1.00 0.00 C ATOM 414 C HIS A 31 8.422 0.653 2.557 1.00 0.00 C ATOM 415 O HIS A 31 9.596 0.555 2.914 1.00 0.00 O ATOM 416 CB HIS A 31 6.539 -0.929 3.013 1.00 0.00 C ATOM 417 CG HIS A 31 7.438 -1.974 2.429 1.00 0.00 C ATOM 418 ND1 HIS A 31 8.134 -2.883 3.197 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.751 -2.253 1.142 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.839 -3.675 2.408 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.623 -3.314 1.156 1.00 0.00 N ATOM 0 H HIS A 31 5.378 1.172 3.665 1.00 0.00 H new ATOM 0 HA HIS A 31 7.709 0.096 4.494 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.979 -1.365 3.840 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.811 -0.626 2.260 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.383 -1.737 0.267 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.482 -4.480 2.732 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.037 -3.752 0.333 1.00 0.00 H new ATOM 429 N TRP A 32 8.067 1.053 1.342 1.00 0.00 N ATOM 430 CA TRP A 32 9.059 1.410 0.334 1.00 0.00 C ATOM 431 C TRP A 32 10.275 2.068 0.977 1.00 0.00 C ATOM 432 O TRP A 32 11.407 1.859 0.541 1.00 0.00 O ATOM 433 CB TRP A 32 8.445 2.350 -0.705 1.00 0.00 C ATOM 434 CG TRP A 32 7.821 1.630 -1.862 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.652 0.924 -1.853 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.333 1.546 -3.196 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.407 0.405 -3.102 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.423 0.773 -3.943 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.471 2.049 -3.832 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.618 0.492 -5.293 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.663 1.769 -5.172 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.741 0.998 -5.891 1.00 0.00 C ATOM 0 H TRP A 32 7.100 1.138 1.030 1.00 0.00 H new ATOM 0 HA TRP A 32 9.383 0.495 -0.161 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.690 2.970 -0.222 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.218 3.022 -1.078 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.014 0.793 -0.991 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.600 -0.162 -3.360 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.187 2.646 -3.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.909 -0.104 -5.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.540 2.152 -5.673 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.919 0.799 -6.937 1.00 0.00 H new ATOM 453 N ARG A 33 10.034 2.862 2.015 1.00 0.00 N ATOM 454 CA ARG A 33 11.111 3.550 2.716 1.00 0.00 C ATOM 455 C ARG A 33 12.293 2.614 2.950 1.00 0.00 C ATOM 456 O ARG A 33 13.438 2.958 2.654 1.00 0.00 O ATOM 457 CB ARG A 33 10.608 4.098 4.053 1.00 0.00 C ATOM 458 CG ARG A 33 9.766 5.357 3.918 1.00 0.00 C ATOM 459 CD ARG A 33 9.835 6.211 5.174 1.00 0.00 C ATOM 460 NE ARG A 33 11.015 7.071 5.187 1.00 0.00 N ATOM 461 CZ ARG A 33 11.061 8.265 4.608 1.00 0.00 C ATOM 462 NH1 ARG A 33 9.998 8.739 3.972 1.00 0.00 N ATOM 463 NH2 ARG A 33 12.172 8.989 4.663 1.00 0.00 N ATOM 0 H ARG A 33 9.103 3.045 2.389 1.00 0.00 H new ATOM 0 HA ARG A 33 11.445 4.380 2.093 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.019 3.329 4.553 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.464 4.310 4.694 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.112 5.937 3.063 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.730 5.083 3.719 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.938 6.826 5.244 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.848 5.565 6.052 1.00 0.00 H new ATOM 0 HE ARG A 33 11.850 6.736 5.667 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.142 8.186 3.927 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.036 9.657 3.528 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.992 8.628 5.151 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.206 9.906 4.218 1.00 0.00 H new ATOM 477 N ILE A 34 12.007 1.431 3.484 1.00 0.00 N ATOM 478 CA ILE A 34 13.047 0.446 3.757 1.00 0.00 C ATOM 479 C ILE A 34 13.816 0.093 2.488 1.00 0.00 C ATOM 480 O ILE A 34 15.023 -0.150 2.529 1.00 0.00 O ATOM 481 CB ILE A 34 12.457 -0.842 4.361 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.664 -1.612 3.302 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.573 -0.511 5.555 1.00 0.00 C ATOM 484 CD1 ILE A 34 12.496 -2.618 2.538 1.00 0.00 C ATOM 0 H ILE A 34 11.065 1.132 3.736 1.00 0.00 H new ATOM 0 HA ILE A 34 13.728 0.897 4.478 1.00 0.00 H new ATOM 0 HB ILE A 34 13.277 -1.473 4.704 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.836 -2.130 3.785 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.229 -0.902 2.598 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.163 -1.432 5.971 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.165 -0.001 6.315 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.757 0.137 5.235 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.870 -3.126 1.805 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.309 -2.104 2.026 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.909 -3.350 3.232 1.00 0.00 H new ATOM 496 N HIS A 35 13.110 0.067 1.362 1.00 0.00 N ATOM 497 CA HIS A 35 13.727 -0.254 0.080 1.00 0.00 C ATOM 498 C HIS A 35 14.657 0.868 -0.372 1.00 0.00 C ATOM 499 O HIS A 35 15.722 0.617 -0.936 1.00 0.00 O ATOM 500 CB HIS A 35 12.653 -0.501 -0.979 1.00 0.00 C ATOM 501 CG HIS A 35 12.094 -1.890 -0.954 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.870 -3.010 -0.743 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.826 -2.337 -1.113 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.104 -4.086 -0.775 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.859 -3.705 -0.998 1.00 0.00 N ATOM 0 H HIS A 35 12.111 0.264 1.311 1.00 0.00 H new ATOM 0 HA HIS A 35 14.317 -1.162 0.206 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.841 0.211 -0.834 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.075 -0.306 -1.965 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.951 -1.731 -1.296 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.439 -5.104 -0.642 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.053 -4.326 -1.073 1.00 0.00 H new