USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 447 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 54 LYS NZ :NH3+ 160:sc= 0.704 (180deg=-0.127) USER MOD Set 1.2: A 58 GLN :FLIP amide:sc= 0.213 F(o=-4.7!,f=0.92) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.418 USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= -0.0499 (180deg=-0.274) USER MOD Single : A 19 TYR OH : rot 130:sc= 0 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.569 F(o=-3.9!,f=-0.57) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 174:sc= 0.268 (180deg=0.253) USER MOD Single : A 31 ASN :FLIP amide:sc= -1.73 F(o=-4.5!,f=-1.7) USER MOD Single : A 32 MET CE :methyl -166:sc= -0.0521 (180deg=-0.348) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -127:sc= 0.346 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN :FLIP amide:sc= -0.438 F(o=-1.9!,f=-0.44) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.185 X(o=-0.18,f=-0.1) USER MOD Single : A 59 ASN : amide:sc= -0.271 K(o=-0.27,f=-0.86) USER MOD Single : A 62 MET CE :methyl 155:sc= -0.249 (180deg=-0.948) USER MOD Single : A 63 LYS NZ :NH3+ 151:sc= -2.11! (180deg=-4.26!) USER MOD ----------------------------------------------------------------- ATOM 264 N TYR A 16 -2.502 8.632 1.383 1.00 0.00 N ATOM 265 CA TYR A 16 -2.343 7.192 1.333 1.00 0.00 C ATOM 266 C TYR A 16 -3.333 6.568 0.360 1.00 0.00 C ATOM 267 O TYR A 16 -4.210 7.249 -0.172 1.00 0.00 O ATOM 268 CB TYR A 16 -2.545 6.609 2.729 1.00 0.00 C ATOM 269 CG TYR A 16 -1.259 6.243 3.432 1.00 0.00 C ATOM 270 CD1 TYR A 16 -0.279 7.198 3.670 1.00 0.00 C ATOM 271 CD2 TYR A 16 -1.025 4.942 3.860 1.00 0.00 C ATOM 272 CE1 TYR A 16 0.898 6.867 4.314 1.00 0.00 C ATOM 273 CE2 TYR A 16 0.149 4.604 4.505 1.00 0.00 C ATOM 274 CZ TYR A 16 1.107 5.570 4.729 1.00 0.00 C ATOM 275 OH TYR A 16 2.278 5.238 5.371 1.00 0.00 O ATOM 0 HA TYR A 16 -1.336 6.965 0.983 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.088 7.331 3.339 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.172 5.721 2.654 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.439 8.216 3.346 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.773 4.183 3.686 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.650 7.621 4.491 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.316 3.588 4.832 1.00 0.00 H new ATOM 0 HH TYR A 16 2.267 4.285 5.599 1.00 0.00 H new ATOM 285 N THR A 17 -3.184 5.270 0.129 1.00 0.00 N ATOM 286 CA THR A 17 -4.070 4.552 -0.779 1.00 0.00 C ATOM 287 C THR A 17 -5.127 3.775 -0.001 1.00 0.00 C ATOM 288 O THR A 17 -5.020 3.613 1.215 1.00 0.00 O ATOM 289 CB THR A 17 -3.292 3.586 -1.693 1.00 0.00 C ATOM 290 OG1 THR A 17 -4.200 2.877 -2.544 1.00 0.00 O ATOM 291 CG2 THR A 17 -2.482 2.597 -0.876 1.00 0.00 C ATOM 0 H THR A 17 -2.459 4.693 0.557 1.00 0.00 H new ATOM 0 HA THR A 17 -4.557 5.299 -1.405 1.00 0.00 H new ATOM 0 HB THR A 17 -2.606 4.175 -2.302 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.697 2.267 -3.123 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.943 1.927 -1.546 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.770 3.137 -0.252 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.151 2.015 -0.242 1.00 0.00 H new ATOM 299 N LYS A 18 -6.142 3.295 -0.708 1.00 0.00 N ATOM 300 CA LYS A 18 -7.223 2.539 -0.083 1.00 0.00 C ATOM 301 C LYS A 18 -6.741 1.168 0.385 1.00 0.00 C ATOM 302 O LYS A 18 -7.238 0.632 1.374 1.00 0.00 O ATOM 303 CB LYS A 18 -8.391 2.369 -1.060 1.00 0.00 C ATOM 304 CG LYS A 18 -9.136 3.659 -1.371 1.00 0.00 C ATOM 305 CD LYS A 18 -8.317 4.587 -2.256 1.00 0.00 C ATOM 306 CE LYS A 18 -9.082 5.856 -2.592 1.00 0.00 C ATOM 307 NZ LYS A 18 -10.350 5.565 -3.317 1.00 0.00 N ATOM 0 H LYS A 18 -6.241 3.415 -1.716 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.560 3.102 0.787 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.013 1.947 -1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.095 1.647 -0.646 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.079 3.424 -1.865 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.383 4.169 -0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.386 4.845 -1.751 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.047 4.069 -3.176 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.305 6.399 -1.674 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.456 6.506 -3.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.721 6.443 -3.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.167 4.874 -4.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.048 5.175 -2.652 1.00 0.00 H new ATOM 321 N TYR A 19 -5.774 0.606 -0.334 1.00 0.00 N ATOM 322 CA TYR A 19 -5.232 -0.707 -0.002 1.00 0.00 C ATOM 323 C TYR A 19 -4.426 -0.665 1.294 1.00 0.00 C ATOM 324 O TYR A 19 -4.623 -1.488 2.187 1.00 0.00 O ATOM 325 CB TYR A 19 -4.352 -1.211 -1.146 1.00 0.00 C ATOM 326 CG TYR A 19 -4.282 -2.717 -1.235 1.00 0.00 C ATOM 327 CD1 TYR A 19 -5.280 -3.435 -1.878 1.00 0.00 C ATOM 328 CD2 TYR A 19 -3.221 -3.419 -0.678 1.00 0.00 C ATOM 329 CE1 TYR A 19 -5.226 -4.813 -1.964 1.00 0.00 C ATOM 330 CE2 TYR A 19 -3.158 -4.798 -0.760 1.00 0.00 C ATOM 331 CZ TYR A 19 -4.163 -5.489 -1.403 1.00 0.00 C ATOM 332 OH TYR A 19 -4.105 -6.862 -1.486 1.00 0.00 O ATOM 0 H TYR A 19 -5.349 1.041 -1.153 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.069 -1.390 0.143 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.734 -0.817 -2.088 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.344 -0.815 -1.020 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.113 -2.908 -2.319 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.433 -2.880 -0.173 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.011 -5.357 -2.467 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.326 -5.331 -0.323 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.224 -7.133 -1.818 1.00 0.00 H new ATOM 342 N GLN A 20 -3.514 0.297 1.384 1.00 0.00 N ATOM 343 CA GLN A 20 -2.672 0.454 2.566 1.00 0.00 C ATOM 344 C GLN A 20 -3.514 0.575 3.832 1.00 0.00 C ATOM 345 O GLN A 20 -3.352 -0.201 4.775 1.00 0.00 O ATOM 346 CB GLN A 20 -1.778 1.689 2.415 1.00 0.00 C ATOM 347 CG GLN A 20 -0.543 1.453 1.558 1.00 0.00 C ATOM 348 CD GLN A 20 0.614 0.848 2.334 1.00 0.00 C ATOM 349 OE1 GLN A 20 0.304 0.069 3.365 1.00 0.00 O flip ATOM 350 NE2 GLN A 20 1.780 1.080 2.010 1.00 0.00 N flip ATOM 0 H GLN A 20 -3.338 0.983 0.650 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.048 -0.435 2.656 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.363 2.498 1.978 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.464 2.022 3.404 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.803 0.792 0.731 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.224 2.400 1.122 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.977 1.684 1.212 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.548 0.668 2.540 1.00 0.00 H new ATOM 359 N THR A 21 -4.415 1.550 3.844 1.00 0.00 N ATOM 360 CA THR A 21 -5.281 1.782 4.994 1.00 0.00 C ATOM 361 C THR A 21 -6.205 0.595 5.253 1.00 0.00 C ATOM 362 O THR A 21 -6.662 0.392 6.374 1.00 0.00 O ATOM 363 CB THR A 21 -6.139 3.044 4.802 1.00 0.00 C ATOM 364 OG1 THR A 21 -6.966 3.256 5.953 1.00 0.00 O ATOM 365 CG2 THR A 21 -7.013 2.919 3.563 1.00 0.00 C ATOM 0 H THR A 21 -4.565 2.195 3.068 1.00 0.00 H new ATOM 0 HA THR A 21 -4.624 1.916 5.853 1.00 0.00 H new ATOM 0 HB THR A 21 -5.470 3.895 4.674 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.508 4.062 5.823 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.611 3.823 3.447 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.382 2.786 2.684 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.673 2.058 3.669 1.00 0.00 H new ATOM 373 N LEU A 22 -6.472 -0.187 4.211 1.00 0.00 N ATOM 374 CA LEU A 22 -7.351 -1.347 4.326 1.00 0.00 C ATOM 375 C LEU A 22 -6.785 -2.384 5.298 1.00 0.00 C ATOM 376 O LEU A 22 -7.521 -2.962 6.097 1.00 0.00 O ATOM 377 CB LEU A 22 -7.578 -1.964 2.937 1.00 0.00 C ATOM 378 CG LEU A 22 -7.555 -3.495 2.869 1.00 0.00 C ATOM 379 CD1 LEU A 22 -8.808 -4.084 3.499 1.00 0.00 C ATOM 380 CD2 LEU A 22 -7.414 -3.960 1.427 1.00 0.00 C ATOM 0 H LEU A 22 -6.092 -0.038 3.276 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.308 -1.016 4.729 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -8.541 -1.618 2.561 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.815 -1.579 2.261 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.693 -3.849 3.434 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.769 -5.172 3.439 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.867 -3.780 4.544 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.688 -3.723 2.966 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.399 -5.049 1.396 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.257 -3.592 0.842 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.485 -3.572 1.009 1.00 0.00 H new ATOM 392 N GLU A 23 -5.481 -2.618 5.221 1.00 0.00 N ATOM 393 CA GLU A 23 -4.825 -3.593 6.090 1.00 0.00 C ATOM 394 C GLU A 23 -4.481 -2.990 7.452 1.00 0.00 C ATOM 395 O GLU A 23 -4.747 -3.595 8.496 1.00 0.00 O ATOM 396 CB GLU A 23 -3.560 -4.124 5.409 1.00 0.00 C ATOM 397 CG GLU A 23 -3.839 -5.145 4.319 1.00 0.00 C ATOM 398 CD GLU A 23 -4.522 -6.392 4.848 1.00 0.00 C ATOM 399 OE1 GLU A 23 -3.809 -7.314 5.296 1.00 0.00 O ATOM 400 OE2 GLU A 23 -5.770 -6.447 4.812 1.00 0.00 O ATOM 0 H GLU A 23 -4.855 -2.148 4.567 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.519 -4.416 6.261 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.010 -3.287 4.979 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.914 -4.576 6.162 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.466 -4.690 3.552 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.901 -5.425 3.840 1.00 0.00 H new ATOM 407 N LEU A 24 -3.895 -1.797 7.438 1.00 0.00 N ATOM 408 CA LEU A 24 -3.504 -1.119 8.670 1.00 0.00 C ATOM 409 C LEU A 24 -4.696 -0.896 9.599 1.00 0.00 C ATOM 410 O LEU A 24 -4.549 -0.946 10.819 1.00 0.00 O ATOM 411 CB LEU A 24 -2.832 0.220 8.354 1.00 0.00 C ATOM 412 CG LEU A 24 -1.323 0.154 8.090 1.00 0.00 C ATOM 413 CD1 LEU A 24 -1.016 -0.773 6.923 1.00 0.00 C ATOM 414 CD2 LEU A 24 -0.771 1.545 7.820 1.00 0.00 C ATOM 0 H LEU A 24 -3.680 -1.279 6.586 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.794 -1.766 9.185 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.318 0.653 7.480 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.008 0.901 9.187 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.839 -0.248 8.980 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.061 -0.803 6.756 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.376 -1.776 7.151 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.513 -0.405 6.025 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.301 1.481 7.635 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.266 1.970 6.946 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.952 2.183 8.685 1.00 0.00 H new ATOM 426 N GLU A 25 -5.872 -0.650 9.025 1.00 0.00 N ATOM 427 CA GLU A 25 -7.071 -0.414 9.829 1.00 0.00 C ATOM 428 C GLU A 25 -7.510 -1.685 10.549 1.00 0.00 C ATOM 429 O GLU A 25 -8.044 -1.624 11.657 1.00 0.00 O ATOM 430 CB GLU A 25 -8.216 0.113 8.957 1.00 0.00 C ATOM 431 CG GLU A 25 -8.758 -0.910 7.972 1.00 0.00 C ATOM 432 CD GLU A 25 -9.971 -0.405 7.216 1.00 0.00 C ATOM 433 OE1 GLU A 25 -9.789 0.365 6.249 1.00 0.00 O ATOM 434 OE2 GLU A 25 -11.102 -0.778 7.590 1.00 0.00 O ATOM 0 H GLU A 25 -6.021 -0.609 8.017 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.822 0.339 10.577 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -9.028 0.447 9.603 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.868 0.986 8.405 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.975 -1.174 7.261 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.022 -1.821 8.509 1.00 0.00 H new ATOM 441 N LYS A 26 -7.284 -2.832 9.916 1.00 0.00 N ATOM 442 CA LYS A 26 -7.660 -4.113 10.503 1.00 0.00 C ATOM 443 C LYS A 26 -6.942 -4.335 11.829 1.00 0.00 C ATOM 444 O LYS A 26 -7.553 -4.746 12.816 1.00 0.00 O ATOM 445 CB LYS A 26 -7.342 -5.262 9.543 1.00 0.00 C ATOM 446 CG LYS A 26 -8.204 -5.268 8.291 1.00 0.00 C ATOM 447 CD LYS A 26 -7.923 -6.489 7.428 1.00 0.00 C ATOM 448 CE LYS A 26 -8.792 -6.499 6.179 1.00 0.00 C ATOM 449 NZ LYS A 26 -8.507 -7.677 5.314 1.00 0.00 N ATOM 0 H LYS A 26 -6.843 -2.900 8.999 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.734 -4.092 10.686 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.294 -5.201 9.251 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.472 -6.209 10.068 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.257 -5.254 8.573 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.017 -4.362 7.714 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.871 -6.499 7.141 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.105 -7.395 8.007 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.843 -6.507 6.468 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.624 -5.583 5.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.187 -7.703 4.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.541 -7.604 4.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.593 -8.549 5.875 1.00 0.00 H new ATOM 463 N GLU A 27 -5.642 -4.062 11.844 1.00 0.00 N ATOM 464 CA GLU A 27 -4.841 -4.235 13.053 1.00 0.00 C ATOM 465 C GLU A 27 -4.942 -3.017 13.965 1.00 0.00 C ATOM 466 O GLU A 27 -4.792 -3.127 15.180 1.00 0.00 O ATOM 467 CB GLU A 27 -3.381 -4.493 12.684 1.00 0.00 C ATOM 468 CG GLU A 27 -2.733 -3.344 11.928 1.00 0.00 C ATOM 469 CD GLU A 27 -1.330 -3.674 11.459 1.00 0.00 C ATOM 470 OE1 GLU A 27 -0.401 -3.636 12.294 1.00 0.00 O ATOM 471 OE2 GLU A 27 -1.159 -3.971 10.259 1.00 0.00 O ATOM 0 H GLU A 27 -5.121 -3.721 11.036 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.233 -5.096 13.595 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.813 -4.684 13.594 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.322 -5.396 12.076 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.349 -3.087 11.066 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.700 -2.464 12.570 1.00 0.00 H new ATOM 478 N PHE A 28 -5.203 -1.859 13.368 1.00 0.00 N ATOM 479 CA PHE A 28 -5.327 -0.611 14.117 1.00 0.00 C ATOM 480 C PHE A 28 -6.348 -0.745 15.245 1.00 0.00 C ATOM 481 O PHE A 28 -6.324 0.016 16.212 1.00 0.00 O ATOM 482 CB PHE A 28 -5.728 0.532 13.182 1.00 0.00 C ATOM 483 CG PHE A 28 -5.730 1.880 13.846 1.00 0.00 C ATOM 484 CD1 PHE A 28 -4.542 2.558 14.072 1.00 0.00 C ATOM 485 CD2 PHE A 28 -6.919 2.469 14.241 1.00 0.00 C ATOM 486 CE1 PHE A 28 -4.542 3.798 14.681 1.00 0.00 C ATOM 487 CE2 PHE A 28 -6.926 3.709 14.851 1.00 0.00 C ATOM 488 CZ PHE A 28 -5.735 4.375 15.071 1.00 0.00 C ATOM 0 H PHE A 28 -5.334 -1.757 12.362 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.356 -0.387 14.559 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.043 0.555 12.335 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.722 0.332 12.782 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.606 2.112 13.769 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -7.852 1.953 14.070 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.610 4.316 14.852 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -7.860 4.157 15.155 1.00 0.00 H new ATOM 0 HZ PHE A 28 -5.737 5.345 15.547 1.00 0.00 H new ATOM 498 N LEU A 29 -7.247 -1.712 15.107 1.00 0.00 N ATOM 499 CA LEU A 29 -8.291 -1.938 16.098 1.00 0.00 C ATOM 500 C LEU A 29 -7.704 -2.317 17.448 1.00 0.00 C ATOM 501 O LEU A 29 -7.926 -1.639 18.452 1.00 0.00 O ATOM 502 CB LEU A 29 -9.247 -3.035 15.621 1.00 0.00 C ATOM 503 CG LEU A 29 -9.741 -2.892 14.178 1.00 0.00 C ATOM 504 CD1 LEU A 29 -10.783 -3.956 13.866 1.00 0.00 C ATOM 505 CD2 LEU A 29 -10.311 -1.502 13.938 1.00 0.00 C ATOM 0 H LEU A 29 -7.273 -2.354 14.315 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.842 -1.005 16.217 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -8.748 -3.998 15.723 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -10.112 -3.053 16.284 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.891 -3.032 13.510 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -11.124 -3.841 12.837 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.343 -4.945 13.994 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.630 -3.846 14.543 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.656 -1.423 12.907 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.148 -1.330 14.615 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.538 -0.755 14.120 1.00 0.00 H new ATOM 517 N PHE A 30 -6.957 -3.403 17.458 1.00 0.00 N ATOM 518 CA PHE A 30 -6.334 -3.898 18.680 1.00 0.00 C ATOM 519 C PHE A 30 -4.840 -3.594 18.690 1.00 0.00 C ATOM 520 O PHE A 30 -4.329 -2.977 19.624 1.00 0.00 O ATOM 521 CB PHE A 30 -6.572 -5.407 18.811 1.00 0.00 C ATOM 522 CG PHE A 30 -6.483 -5.928 20.221 1.00 0.00 C ATOM 523 CD1 PHE A 30 -7.178 -5.312 21.250 1.00 0.00 C ATOM 524 CD2 PHE A 30 -5.711 -7.042 20.514 1.00 0.00 C ATOM 525 CE1 PHE A 30 -7.105 -5.796 22.543 1.00 0.00 C ATOM 526 CE2 PHE A 30 -5.633 -7.529 21.805 1.00 0.00 C ATOM 527 CZ PHE A 30 -6.331 -6.906 22.820 1.00 0.00 C ATOM 0 H PHE A 30 -6.763 -3.966 16.630 1.00 0.00 H new ATOM 0 HA PHE A 30 -6.787 -3.390 19.531 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -7.558 -5.644 18.410 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.843 -5.933 18.195 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.784 -4.443 21.039 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.164 -7.535 19.724 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.652 -5.307 23.335 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.026 -8.396 22.020 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.272 -7.286 23.829 1.00 0.00 H new ATOM 537 N ASN A 31 -4.165 -4.016 17.627 1.00 0.00 N ATOM 538 CA ASN A 31 -2.718 -3.820 17.466 1.00 0.00 C ATOM 539 C ASN A 31 -1.950 -3.972 18.780 1.00 0.00 C ATOM 540 O ASN A 31 -0.878 -3.388 18.946 1.00 0.00 O ATOM 541 CB ASN A 31 -2.428 -2.445 16.866 1.00 0.00 C ATOM 542 CG ASN A 31 -2.999 -1.318 17.701 1.00 0.00 C ATOM 543 OD1 ASN A 31 -4.262 -0.994 17.464 1.00 0.00 O flip ATOM 544 ND2 ASN A 31 -2.316 -0.755 18.557 1.00 0.00 N flip ATOM 0 H ASN A 31 -4.602 -4.506 16.846 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.374 -4.603 16.790 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.350 -2.313 16.771 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.845 -2.395 15.860 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.347 -1.039 18.704 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -2.719 -0.005 19.119 1.00 0.00 H new ATOM 551 N MET A 32 -2.486 -4.758 19.705 1.00 0.00 N ATOM 552 CA MET A 32 -1.834 -4.972 20.984 1.00 0.00 C ATOM 553 C MET A 32 -0.737 -6.022 20.857 1.00 0.00 C ATOM 554 O MET A 32 0.198 -6.057 21.658 1.00 0.00 O ATOM 555 CB MET A 32 -2.863 -5.407 22.024 1.00 0.00 C ATOM 556 CG MET A 32 -3.850 -4.315 22.402 1.00 0.00 C ATOM 557 SD MET A 32 -3.037 -2.807 22.967 1.00 0.00 S ATOM 558 CE MET A 32 -2.168 -3.412 24.412 1.00 0.00 C ATOM 0 H MET A 32 -3.369 -5.256 19.591 1.00 0.00 H new ATOM 0 HA MET A 32 -1.377 -4.036 21.305 1.00 0.00 H new ATOM 0 HB2 MET A 32 -3.414 -6.265 21.640 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.341 -5.739 22.921 1.00 0.00 H new ATOM 0 HG2 MET A 32 -4.477 -4.084 21.541 1.00 0.00 H new ATOM 0 HG3 MET A 32 -4.510 -4.683 23.188 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.825 -2.568 25.010 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.840 -4.030 25.008 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.310 -4.007 24.098 1.00 0.00 H new ATOM 568 N TYR A 33 -0.860 -6.865 19.832 1.00 0.00 N ATOM 569 CA TYR A 33 0.107 -7.931 19.577 1.00 0.00 C ATOM 570 C TYR A 33 -0.352 -8.796 18.407 1.00 0.00 C ATOM 571 O TYR A 33 -1.539 -9.098 18.275 1.00 0.00 O ATOM 572 CB TYR A 33 0.288 -8.805 20.822 1.00 0.00 C ATOM 573 CG TYR A 33 1.260 -9.945 20.626 1.00 0.00 C ATOM 574 CD1 TYR A 33 2.630 -9.722 20.627 1.00 0.00 C ATOM 575 CD2 TYR A 33 0.806 -11.244 20.443 1.00 0.00 C ATOM 576 CE1 TYR A 33 3.522 -10.762 20.451 1.00 0.00 C ATOM 577 CE2 TYR A 33 1.690 -12.290 20.266 1.00 0.00 C ATOM 578 CZ TYR A 33 3.047 -12.044 20.270 1.00 0.00 C ATOM 579 OH TYR A 33 3.932 -13.084 20.095 1.00 0.00 O ATOM 0 H TYR A 33 -1.627 -6.829 19.160 1.00 0.00 H new ATOM 0 HA TYR A 33 1.062 -7.469 19.328 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.634 -8.181 21.646 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.680 -9.211 21.114 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.005 -8.719 20.768 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.256 -11.440 20.439 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.585 -10.572 20.455 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.321 -13.295 20.125 1.00 0.00 H new ATOM 0 HH TYR A 33 3.435 -13.921 19.982 1.00 0.00 H new ATOM 589 N LEU A 34 0.592 -9.195 17.561 1.00 0.00 N ATOM 590 CA LEU A 34 0.277 -10.030 16.408 1.00 0.00 C ATOM 591 C LEU A 34 1.239 -11.207 16.302 1.00 0.00 C ATOM 592 O LEU A 34 2.201 -11.308 17.065 1.00 0.00 O ATOM 593 CB LEU A 34 0.315 -9.206 15.116 1.00 0.00 C ATOM 594 CG LEU A 34 -0.832 -8.206 14.945 1.00 0.00 C ATOM 595 CD1 LEU A 34 -0.709 -7.478 13.616 1.00 0.00 C ATOM 596 CD2 LEU A 34 -2.178 -8.912 15.044 1.00 0.00 C ATOM 0 H LEU A 34 1.579 -8.954 17.652 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.731 -10.420 16.549 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.259 -8.662 15.079 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.308 -9.890 14.268 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.770 -7.472 15.748 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.532 -6.771 13.511 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.238 -6.940 13.582 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.745 -8.201 12.801 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.980 -8.185 14.920 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.250 -9.669 14.263 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.268 -9.389 16.020 1.00 0.00 H new ATOM 608 N THR A 35 0.971 -12.094 15.350 1.00 0.00 N ATOM 609 CA THR A 35 1.808 -13.268 15.141 1.00 0.00 C ATOM 610 C THR A 35 2.452 -13.239 13.760 1.00 0.00 C ATOM 611 O THR A 35 2.023 -12.494 12.881 1.00 0.00 O ATOM 612 CB THR A 35 0.998 -14.569 15.291 1.00 0.00 C ATOM 613 OG1 THR A 35 1.841 -15.702 15.047 1.00 0.00 O ATOM 614 CG2 THR A 35 -0.181 -14.590 14.331 1.00 0.00 C ATOM 0 H THR A 35 0.180 -12.021 14.711 1.00 0.00 H new ATOM 0 HA THR A 35 2.586 -13.245 15.904 1.00 0.00 H new ATOM 0 HB THR A 35 0.614 -14.615 16.310 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.429 -16.276 14.368 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.736 -15.519 14.457 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.836 -13.744 14.541 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.183 -14.521 13.306 1.00 0.00 H new ATOM 622 N ARG A 36 3.482 -14.059 13.578 1.00 0.00 N ATOM 623 CA ARG A 36 4.191 -14.129 12.306 1.00 0.00 C ATOM 624 C ARG A 36 3.239 -14.483 11.166 1.00 0.00 C ATOM 625 O ARG A 36 3.478 -14.125 10.014 1.00 0.00 O ATOM 626 CB ARG A 36 5.317 -15.163 12.381 1.00 0.00 C ATOM 627 CG ARG A 36 6.541 -14.689 13.153 1.00 0.00 C ATOM 628 CD ARG A 36 6.254 -14.554 14.640 1.00 0.00 C ATOM 629 NE ARG A 36 7.429 -14.110 15.384 1.00 0.00 N ATOM 630 CZ ARG A 36 7.405 -13.772 16.670 1.00 0.00 C ATOM 631 NH1 ARG A 36 6.272 -13.838 17.357 1.00 0.00 N ATOM 632 NH2 ARG A 36 8.517 -13.370 17.272 1.00 0.00 N ATOM 0 H ARG A 36 3.845 -14.685 14.297 1.00 0.00 H new ATOM 0 HA ARG A 36 4.619 -13.147 12.106 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.933 -16.070 12.849 1.00 0.00 H new ATOM 0 HB3 ARG A 36 5.619 -15.430 11.368 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.360 -15.393 13.003 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.870 -13.728 12.758 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.440 -13.844 14.790 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.917 -15.513 15.033 1.00 0.00 H new ATOM 0 HE ARG A 36 8.319 -14.056 14.889 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.415 -14.149 16.899 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.258 -13.578 18.343 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.391 -13.320 16.748 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.498 -13.111 18.258 1.00 0.00 H new ATOM 646 N ASP A 37 2.162 -15.187 11.498 1.00 0.00 N ATOM 647 CA ASP A 37 1.175 -15.596 10.503 1.00 0.00 C ATOM 648 C ASP A 37 0.490 -14.384 9.878 1.00 0.00 C ATOM 649 O ASP A 37 0.330 -14.309 8.659 1.00 0.00 O ATOM 650 CB ASP A 37 0.131 -16.515 11.138 1.00 0.00 C ATOM 651 CG ASP A 37 0.757 -17.707 11.833 1.00 0.00 C ATOM 652 OD1 ASP A 37 1.068 -18.701 11.144 1.00 0.00 O ATOM 653 OD2 ASP A 37 0.940 -17.646 13.067 1.00 0.00 O ATOM 0 H ASP A 37 1.950 -15.487 12.449 1.00 0.00 H new ATOM 0 HA ASP A 37 1.697 -16.139 9.715 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.459 -15.947 11.857 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.556 -16.866 10.368 1.00 0.00 H new ATOM 658 N ARG A 38 0.086 -13.437 10.720 1.00 0.00 N ATOM 659 CA ARG A 38 -0.581 -12.229 10.249 1.00 0.00 C ATOM 660 C ARG A 38 0.423 -11.241 9.665 1.00 0.00 C ATOM 661 O ARG A 38 0.252 -10.758 8.548 1.00 0.00 O ATOM 662 CB ARG A 38 -1.354 -11.566 11.392 1.00 0.00 C ATOM 663 CG ARG A 38 -2.805 -12.010 11.487 1.00 0.00 C ATOM 664 CD ARG A 38 -3.614 -11.536 10.289 1.00 0.00 C ATOM 665 NE ARG A 38 -5.012 -11.944 10.379 1.00 0.00 N ATOM 666 CZ ARG A 38 -5.920 -11.687 9.443 1.00 0.00 C ATOM 667 NH1 ARG A 38 -5.579 -11.022 8.347 1.00 0.00 N ATOM 668 NH2 ARG A 38 -7.171 -12.097 9.601 1.00 0.00 N ATOM 0 H ARG A 38 0.209 -13.484 11.731 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.280 -12.518 9.464 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.853 -11.788 12.334 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.322 -10.484 11.261 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.850 -13.097 11.550 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.247 -11.619 12.403 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.557 -10.450 10.220 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.177 -11.937 9.375 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.310 -12.457 11.209 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.617 -10.706 8.221 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.278 -10.827 7.631 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.437 -12.610 10.441 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.867 -11.899 8.882 1.00 0.00 H new ATOM 682 N ARG A 39 1.469 -10.949 10.430 1.00 0.00 N ATOM 683 CA ARG A 39 2.504 -10.014 9.999 1.00 0.00 C ATOM 684 C ARG A 39 3.043 -10.381 8.617 1.00 0.00 C ATOM 685 O ARG A 39 3.457 -9.510 7.853 1.00 0.00 O ATOM 686 CB ARG A 39 3.648 -9.989 11.017 1.00 0.00 C ATOM 687 CG ARG A 39 3.207 -9.610 12.421 1.00 0.00 C ATOM 688 CD ARG A 39 4.277 -9.942 13.450 1.00 0.00 C ATOM 689 NE ARG A 39 5.571 -9.359 13.107 1.00 0.00 N ATOM 690 CZ ARG A 39 6.736 -9.862 13.507 1.00 0.00 C ATOM 691 NH1 ARG A 39 6.768 -10.949 14.266 1.00 0.00 N ATOM 692 NH2 ARG A 39 7.871 -9.276 13.147 1.00 0.00 N ATOM 0 H ARG A 39 1.624 -11.348 11.356 1.00 0.00 H new ATOM 0 HA ARG A 39 2.056 -9.022 9.935 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.118 -10.972 11.046 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.407 -9.282 10.681 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.984 -8.544 12.458 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.286 -10.138 12.669 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.964 -9.577 14.428 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.378 -11.024 13.531 1.00 0.00 H new ATOM 0 HE ARG A 39 5.582 -8.519 12.528 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.898 -11.402 14.545 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.663 -11.332 14.571 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.850 -8.440 12.563 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.764 -9.662 13.454 1.00 0.00 H new ATOM 706 N TYR A 40 3.021 -11.672 8.297 1.00 0.00 N ATOM 707 CA TYR A 40 3.525 -12.153 7.010 1.00 0.00 C ATOM 708 C TYR A 40 2.533 -11.883 5.880 1.00 0.00 C ATOM 709 O TYR A 40 2.871 -11.233 4.891 1.00 0.00 O ATOM 710 CB TYR A 40 3.826 -13.651 7.090 1.00 0.00 C ATOM 711 CG TYR A 40 4.518 -14.207 5.865 1.00 0.00 C ATOM 712 CD1 TYR A 40 5.756 -13.723 5.459 1.00 0.00 C ATOM 713 CD2 TYR A 40 3.935 -15.223 5.118 1.00 0.00 C ATOM 714 CE1 TYR A 40 6.392 -14.235 4.344 1.00 0.00 C ATOM 715 CE2 TYR A 40 4.565 -15.740 4.002 1.00 0.00 C ATOM 716 CZ TYR A 40 5.792 -15.243 3.620 1.00 0.00 C ATOM 717 OH TYR A 40 6.422 -15.757 2.509 1.00 0.00 O ATOM 0 H TYR A 40 2.661 -12.404 8.909 1.00 0.00 H new ATOM 0 HA TYR A 40 4.443 -11.608 6.789 1.00 0.00 H new ATOM 0 HB2 TYR A 40 4.450 -13.839 7.964 1.00 0.00 H new ATOM 0 HB3 TYR A 40 2.892 -14.191 7.243 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.229 -12.934 6.024 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.973 -15.615 5.414 1.00 0.00 H new ATOM 0 HE1 TYR A 40 7.354 -13.848 4.042 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.098 -16.530 3.432 1.00 0.00 H new ATOM 0 HH TYR A 40 5.866 -16.461 2.114 1.00 0.00 H new ATOM 727 N GLU A 41 1.311 -12.389 6.031 1.00 0.00 N ATOM 728 CA GLU A 41 0.279 -12.210 5.012 1.00 0.00 C ATOM 729 C GLU A 41 0.020 -10.732 4.728 1.00 0.00 C ATOM 730 O GLU A 41 -0.122 -10.332 3.573 1.00 0.00 O ATOM 731 CB GLU A 41 -1.021 -12.901 5.436 1.00 0.00 C ATOM 732 CG GLU A 41 -1.614 -12.359 6.727 1.00 0.00 C ATOM 733 CD GLU A 41 -2.904 -13.057 7.111 1.00 0.00 C ATOM 734 OE1 GLU A 41 -3.976 -12.636 6.625 1.00 0.00 O ATOM 735 OE2 GLU A 41 -2.844 -14.027 7.897 1.00 0.00 O ATOM 0 H GLU A 41 1.012 -12.924 6.846 1.00 0.00 H new ATOM 0 HA GLU A 41 0.643 -12.670 4.093 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.755 -12.794 4.637 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.832 -13.968 5.554 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.889 -12.474 7.533 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.801 -11.291 6.617 1.00 0.00 H new ATOM 742 N VAL A 42 -0.038 -9.927 5.783 1.00 0.00 N ATOM 743 CA VAL A 42 -0.285 -8.496 5.637 1.00 0.00 C ATOM 744 C VAL A 42 0.916 -7.788 5.018 1.00 0.00 C ATOM 745 O VAL A 42 0.775 -6.733 4.401 1.00 0.00 O ATOM 746 CB VAL A 42 -0.620 -7.836 6.989 1.00 0.00 C ATOM 747 CG1 VAL A 42 -1.747 -8.587 7.682 1.00 0.00 C ATOM 748 CG2 VAL A 42 0.615 -7.762 7.877 1.00 0.00 C ATOM 0 H VAL A 42 0.082 -10.239 6.747 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.144 -8.394 4.973 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.956 -6.816 6.800 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.971 -8.108 8.635 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.636 -8.573 7.051 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.443 -9.619 7.857 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.354 -7.293 8.825 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.991 -8.768 8.062 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.385 -7.172 7.380 1.00 0.00 H new ATOM 758 N ALA A 43 2.096 -8.376 5.188 1.00 0.00 N ATOM 759 CA ALA A 43 3.321 -7.801 4.645 1.00 0.00 C ATOM 760 C ALA A 43 3.465 -8.120 3.164 1.00 0.00 C ATOM 761 O ALA A 43 4.086 -7.369 2.412 1.00 0.00 O ATOM 762 CB ALA A 43 4.524 -8.320 5.413 1.00 0.00 C ATOM 0 H ALA A 43 2.229 -9.250 5.697 1.00 0.00 H new ATOM 0 HA ALA A 43 3.268 -6.718 4.754 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.434 -7.885 5.000 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.433 -8.042 6.463 1.00 0.00 H new ATOM 0 HB3 ALA A 43 4.569 -9.406 5.328 1.00 0.00 H new ATOM 768 N ARG A 44 2.885 -9.239 2.752 1.00 0.00 N ATOM 769 CA ARG A 44 2.951 -9.665 1.362 1.00 0.00 C ATOM 770 C ARG A 44 2.011 -8.842 0.489 1.00 0.00 C ATOM 771 O ARG A 44 2.278 -8.624 -0.693 1.00 0.00 O ATOM 772 CB ARG A 44 2.599 -11.148 1.260 1.00 0.00 C ATOM 773 CG ARG A 44 3.720 -12.070 1.713 1.00 0.00 C ATOM 774 CD ARG A 44 3.335 -13.531 1.545 1.00 0.00 C ATOM 775 NE ARG A 44 2.967 -13.843 0.167 1.00 0.00 N ATOM 776 CZ ARG A 44 2.390 -14.982 -0.204 1.00 0.00 C ATOM 777 NH1 ARG A 44 2.127 -15.922 0.694 1.00 0.00 N ATOM 778 NH2 ARG A 44 2.077 -15.184 -1.477 1.00 0.00 N ATOM 0 H ARG A 44 2.363 -9.868 3.362 1.00 0.00 H new ATOM 0 HA ARG A 44 3.968 -9.508 1.002 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.712 -11.345 1.862 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.342 -11.382 0.227 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.621 -11.861 1.137 1.00 0.00 H new ATOM 0 HG3 ARG A 44 3.957 -11.872 2.758 1.00 0.00 H new ATOM 0 HD2 ARG A 44 4.169 -14.163 1.850 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.500 -13.764 2.205 1.00 0.00 H new ATOM 0 HE ARG A 44 3.164 -13.147 -0.552 1.00 0.00 H new ATOM 0 HH11 ARG A 44 2.367 -15.773 1.674 1.00 0.00 H new ATOM 0 HH12 ARG A 44 1.684 -16.794 0.405 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.279 -14.465 -2.172 1.00 0.00 H new ATOM 0 HH22 ARG A 44 1.634 -16.058 -1.761 1.00 0.00 H new ATOM 792 N VAL A 45 0.908 -8.389 1.077 1.00 0.00 N ATOM 793 CA VAL A 45 -0.073 -7.594 0.349 1.00 0.00 C ATOM 794 C VAL A 45 0.262 -6.106 0.405 1.00 0.00 C ATOM 795 O VAL A 45 -0.044 -5.357 -0.522 1.00 0.00 O ATOM 796 CB VAL A 45 -1.494 -7.820 0.901 1.00 0.00 C ATOM 797 CG1 VAL A 45 -1.800 -9.307 0.970 1.00 0.00 C ATOM 798 CG2 VAL A 45 -1.660 -7.173 2.270 1.00 0.00 C ATOM 0 H VAL A 45 0.672 -8.559 2.055 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.039 -7.922 -0.690 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.203 -7.348 0.221 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -2.807 -9.454 1.362 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.733 -9.739 -0.028 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.081 -9.796 1.626 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.672 -7.348 2.635 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.943 -7.607 2.967 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.484 -6.100 2.189 1.00 0.00 H new ATOM 808 N LEU A 46 0.894 -5.687 1.496 1.00 0.00 N ATOM 809 CA LEU A 46 1.266 -4.287 1.672 1.00 0.00 C ATOM 810 C LEU A 46 2.675 -4.025 1.147 1.00 0.00 C ATOM 811 O LEU A 46 3.185 -2.909 1.244 1.00 0.00 O ATOM 812 CB LEU A 46 1.171 -3.896 3.150 1.00 0.00 C ATOM 813 CG LEU A 46 -0.228 -3.980 3.759 1.00 0.00 C ATOM 814 CD1 LEU A 46 -0.164 -3.716 5.256 1.00 0.00 C ATOM 815 CD2 LEU A 46 -1.165 -2.993 3.077 1.00 0.00 C ATOM 0 H LEU A 46 1.159 -6.295 2.271 1.00 0.00 H new ATOM 0 HA LEU A 46 0.570 -3.676 1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.838 -4.540 3.723 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.538 -2.876 3.263 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.620 -4.985 3.602 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.166 -3.778 5.680 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.477 -4.460 5.730 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.243 -2.721 5.433 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.157 -3.066 3.523 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.783 -1.980 3.205 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.227 -3.225 2.014 1.00 0.00 H new ATOM 827 N ASN A 47 3.293 -5.061 0.585 1.00 0.00 N ATOM 828 CA ASN A 47 4.645 -4.954 0.041 1.00 0.00 C ATOM 829 C ASN A 47 5.629 -4.525 1.123 1.00 0.00 C ATOM 830 O ASN A 47 6.630 -3.863 0.849 1.00 0.00 O ATOM 831 CB ASN A 47 4.671 -3.961 -1.126 1.00 0.00 C ATOM 832 CG ASN A 47 5.959 -4.031 -1.924 1.00 0.00 C ATOM 833 OD1 ASN A 47 6.537 -5.223 -2.014 1.00 0.00 O flip ATOM 834 ND2 ASN A 47 6.426 -3.026 -2.458 1.00 0.00 N flip ATOM 0 H ASN A 47 2.877 -5.988 0.494 1.00 0.00 H new ATOM 0 HA ASN A 47 4.946 -5.935 -0.326 1.00 0.00 H new ATOM 0 HB2 ASN A 47 3.827 -4.161 -1.787 1.00 0.00 H new ATOM 0 HB3 ASN A 47 4.541 -2.950 -0.740 1.00 0.00 H new ATOM 0 HD21 ASN A 47 5.949 -2.130 -2.363 1.00 0.00 H new ATOM 0 HD22 ASN A 47 7.290 -3.089 -2.996 1.00 0.00 H new ATOM 841 N LEU A 48 5.336 -4.922 2.354 1.00 0.00 N ATOM 842 CA LEU A 48 6.182 -4.590 3.493 1.00 0.00 C ATOM 843 C LEU A 48 6.828 -5.845 4.070 1.00 0.00 C ATOM 844 O LEU A 48 6.615 -6.949 3.568 1.00 0.00 O ATOM 845 CB LEU A 48 5.359 -3.879 4.571 1.00 0.00 C ATOM 846 CG LEU A 48 4.491 -2.721 4.068 1.00 0.00 C ATOM 847 CD1 LEU A 48 3.804 -2.022 5.231 1.00 0.00 C ATOM 848 CD2 LEU A 48 5.323 -1.734 3.265 1.00 0.00 C ATOM 0 H LEU A 48 4.514 -5.478 2.590 1.00 0.00 H new ATOM 0 HA LEU A 48 6.973 -3.922 3.151 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.714 -4.612 5.056 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.039 -3.498 5.333 1.00 0.00 H new ATOM 0 HG LEU A 48 3.723 -3.131 3.412 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.192 -1.203 4.853 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.170 -2.734 5.760 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.556 -1.628 5.914 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.687 -0.920 2.918 1.00 0.00 H new ATOM 0 HD22 LEU A 48 6.117 -1.331 3.894 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.763 -2.242 2.407 1.00 0.00 H new ATOM 860 N THR A 49 7.632 -5.666 5.112 1.00 0.00 N ATOM 861 CA THR A 49 8.305 -6.787 5.761 1.00 0.00 C ATOM 862 C THR A 49 7.657 -7.092 7.110 1.00 0.00 C ATOM 863 O THR A 49 7.136 -6.194 7.772 1.00 0.00 O ATOM 864 CB THR A 49 9.805 -6.499 5.966 1.00 0.00 C ATOM 865 OG1 THR A 49 10.397 -6.088 4.727 1.00 0.00 O ATOM 866 CG2 THR A 49 10.532 -7.731 6.487 1.00 0.00 C ATOM 0 H THR A 49 7.834 -4.756 5.526 1.00 0.00 H new ATOM 0 HA THR A 49 8.204 -7.652 5.106 1.00 0.00 H new ATOM 0 HB THR A 49 9.898 -5.701 6.703 1.00 0.00 H new ATOM 0 HG1 THR A 49 11.350 -5.905 4.865 1.00 0.00 H new ATOM 0 HG21 THR A 49 11.589 -7.500 6.623 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.101 -8.031 7.442 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.428 -8.545 5.770 1.00 0.00 H new ATOM 874 N GLU A 50 7.689 -8.361 7.510 1.00 0.00 N ATOM 875 CA GLU A 50 7.100 -8.788 8.778 1.00 0.00 C ATOM 876 C GLU A 50 7.585 -7.920 9.936 1.00 0.00 C ATOM 877 O GLU A 50 6.856 -7.690 10.902 1.00 0.00 O ATOM 878 CB GLU A 50 7.445 -10.251 9.055 1.00 0.00 C ATOM 879 CG GLU A 50 7.040 -11.195 7.935 1.00 0.00 C ATOM 880 CD GLU A 50 7.401 -12.638 8.230 1.00 0.00 C ATOM 881 OE1 GLU A 50 8.539 -13.043 7.910 1.00 0.00 O ATOM 882 OE2 GLU A 50 6.545 -13.364 8.777 1.00 0.00 O ATOM 0 H GLU A 50 8.118 -9.114 6.973 1.00 0.00 H new ATOM 0 HA GLU A 50 6.019 -8.678 8.695 1.00 0.00 H new ATOM 0 HB2 GLU A 50 8.519 -10.337 9.221 1.00 0.00 H new ATOM 0 HB3 GLU A 50 6.954 -10.563 9.977 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.965 -11.119 7.772 1.00 0.00 H new ATOM 0 HG3 GLU A 50 7.525 -10.885 7.010 1.00 0.00 H new ATOM 889 N ARG A 51 8.820 -7.444 9.832 1.00 0.00 N ATOM 890 CA ARG A 51 9.409 -6.602 10.869 1.00 0.00 C ATOM 891 C ARG A 51 9.028 -5.140 10.675 1.00 0.00 C ATOM 892 O ARG A 51 8.546 -4.484 11.596 1.00 0.00 O ATOM 893 CB ARG A 51 10.932 -6.725 10.848 1.00 0.00 C ATOM 894 CG ARG A 51 11.437 -8.161 10.894 1.00 0.00 C ATOM 895 CD ARG A 51 11.026 -8.861 12.181 1.00 0.00 C ATOM 896 NE ARG A 51 11.525 -10.233 12.241 1.00 0.00 N ATOM 897 CZ ARG A 51 11.462 -10.995 13.330 1.00 0.00 C ATOM 898 NH1 ARG A 51 10.927 -10.519 14.447 1.00 0.00 N ATOM 899 NH2 ARG A 51 11.936 -12.234 13.304 1.00 0.00 N ATOM 0 H ARG A 51 9.435 -7.627 9.039 1.00 0.00 H new ATOM 0 HA ARG A 51 9.022 -6.943 11.829 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.313 -6.245 9.946 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.342 -6.179 11.697 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.045 -8.712 10.039 1.00 0.00 H new ATOM 0 HG3 ARG A 51 12.524 -8.168 10.807 1.00 0.00 H new ATOM 0 HD2 ARG A 51 11.404 -8.300 13.036 1.00 0.00 H new ATOM 0 HD3 ARG A 51 9.939 -8.867 12.259 1.00 0.00 H new ATOM 0 HE ARG A 51 11.946 -10.629 11.400 1.00 0.00 H new ATOM 0 HH11 ARG A 51 10.563 -9.567 14.472 1.00 0.00 H new ATOM 0 HH12 ARG A 51 10.880 -11.105 15.280 1.00 0.00 H new ATOM 0 HH21 ARG A 51 12.350 -12.604 12.448 1.00 0.00 H new ATOM 0 HH22 ARG A 51 11.887 -12.817 14.140 1.00 0.00 H new ATOM 913 N GLN A 52 9.258 -4.643 9.465 1.00 0.00 N ATOM 914 CA GLN A 52 8.971 -3.255 9.122 1.00 0.00 C ATOM 915 C GLN A 52 7.579 -2.819 9.580 1.00 0.00 C ATOM 916 O GLN A 52 7.420 -1.743 10.156 1.00 0.00 O ATOM 917 CB GLN A 52 9.105 -3.061 7.613 1.00 0.00 C ATOM 918 CG GLN A 52 9.006 -1.612 7.174 1.00 0.00 C ATOM 919 CD GLN A 52 10.110 -0.750 7.754 1.00 0.00 C ATOM 920 OE1 GLN A 52 11.176 -0.600 7.155 1.00 0.00 O ATOM 921 NE2 GLN A 52 9.862 -0.179 8.926 1.00 0.00 N ATOM 0 H GLN A 52 9.647 -5.189 8.696 1.00 0.00 H new ATOM 0 HA GLN A 52 9.695 -2.631 9.646 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.063 -3.466 7.287 1.00 0.00 H new ATOM 0 HB3 GLN A 52 8.328 -3.638 7.111 1.00 0.00 H new ATOM 0 HG2 GLN A 52 9.045 -1.562 6.086 1.00 0.00 H new ATOM 0 HG3 GLN A 52 8.039 -1.210 7.477 1.00 0.00 H new ATOM 0 HE21 GLN A 52 8.965 -0.330 9.387 1.00 0.00 H new ATOM 0 HE22 GLN A 52 10.568 0.411 9.365 1.00 0.00 H new ATOM 930 N VAL A 53 6.576 -3.653 9.324 1.00 0.00 N ATOM 931 CA VAL A 53 5.201 -3.333 9.699 1.00 0.00 C ATOM 932 C VAL A 53 5.027 -3.254 11.217 1.00 0.00 C ATOM 933 O VAL A 53 4.359 -2.353 11.724 1.00 0.00 O ATOM 934 CB VAL A 53 4.205 -4.361 9.120 1.00 0.00 C ATOM 935 CG1 VAL A 53 4.527 -5.766 9.608 1.00 0.00 C ATOM 936 CG2 VAL A 53 2.774 -3.981 9.472 1.00 0.00 C ATOM 0 H VAL A 53 6.688 -4.554 8.859 1.00 0.00 H new ATOM 0 HA VAL A 53 4.986 -2.352 9.275 1.00 0.00 H new ATOM 0 HB VAL A 53 4.303 -4.352 8.034 1.00 0.00 H new ATOM 0 HG11 VAL A 53 3.811 -6.471 9.186 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.534 -6.039 9.292 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.467 -5.796 10.696 1.00 0.00 H new ATOM 0 HG21 VAL A 53 2.089 -4.718 9.054 1.00 0.00 H new ATOM 0 HG22 VAL A 53 2.661 -3.953 10.556 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.546 -2.999 9.058 1.00 0.00 H new ATOM 946 N LYS A 54 5.631 -4.194 11.938 1.00 0.00 N ATOM 947 CA LYS A 54 5.529 -4.222 13.396 1.00 0.00 C ATOM 948 C LYS A 54 6.239 -3.021 14.014 1.00 0.00 C ATOM 949 O LYS A 54 5.653 -2.288 14.811 1.00 0.00 O ATOM 950 CB LYS A 54 6.118 -5.526 13.939 1.00 0.00 C ATOM 951 CG LYS A 54 5.580 -5.920 15.305 1.00 0.00 C ATOM 952 CD LYS A 54 6.133 -7.262 15.761 1.00 0.00 C ATOM 953 CE LYS A 54 7.640 -7.211 15.967 1.00 0.00 C ATOM 954 NZ LYS A 54 8.017 -6.310 17.089 1.00 0.00 N ATOM 0 H LYS A 54 6.195 -4.945 11.539 1.00 0.00 H new ATOM 0 HA LYS A 54 4.475 -4.169 13.668 1.00 0.00 H new ATOM 0 HB2 LYS A 54 5.911 -6.329 13.232 1.00 0.00 H new ATOM 0 HB3 LYS A 54 7.202 -5.426 14.001 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.840 -5.152 16.034 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.492 -5.968 15.268 1.00 0.00 H new ATOM 0 HD2 LYS A 54 5.649 -7.558 16.692 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.893 -8.025 15.020 1.00 0.00 H new ATOM 0 HE2 LYS A 54 8.013 -8.215 16.167 1.00 0.00 H new ATOM 0 HE3 LYS A 54 8.120 -6.869 15.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 8.974 -6.549 17.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 8.000 -5.323 16.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 7.341 -6.428 17.871 1.00 0.00 H new ATOM 968 N ILE A 55 7.500 -2.823 13.642 1.00 0.00 N ATOM 969 CA ILE A 55 8.280 -1.704 14.152 1.00 0.00 C ATOM 970 C ILE A 55 7.615 -0.378 13.788 1.00 0.00 C ATOM 971 O ILE A 55 7.760 0.620 14.493 1.00 0.00 O ATOM 972 CB ILE A 55 9.720 -1.721 13.595 1.00 0.00 C ATOM 973 CG1 ILE A 55 10.423 -3.028 13.975 1.00 0.00 C ATOM 974 CG2 ILE A 55 10.503 -0.521 14.108 1.00 0.00 C ATOM 975 CD1 ILE A 55 11.787 -3.192 13.337 1.00 0.00 C ATOM 0 H ILE A 55 8.002 -3.424 12.989 1.00 0.00 H new ATOM 0 HA ILE A 55 8.324 -1.805 15.236 1.00 0.00 H new ATOM 0 HB ILE A 55 9.673 -1.659 12.508 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.531 -3.071 15.059 1.00 0.00 H new ATOM 0 HG13 ILE A 55 9.792 -3.868 13.684 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.516 -0.548 13.706 1.00 0.00 H new ATOM 0 HG22 ILE A 55 10.011 0.398 13.789 1.00 0.00 H new ATOM 0 HG23 ILE A 55 10.544 -0.552 15.197 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.224 -4.140 13.652 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.685 -3.182 12.252 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.435 -2.373 13.648 1.00 0.00 H new ATOM 987 N TRP A 56 6.882 -0.386 12.679 1.00 0.00 N ATOM 988 CA TRP A 56 6.183 0.804 12.204 1.00 0.00 C ATOM 989 C TRP A 56 5.211 1.323 13.260 1.00 0.00 C ATOM 990 O TRP A 56 5.261 2.494 13.640 1.00 0.00 O ATOM 991 CB TRP A 56 5.430 0.488 10.910 1.00 0.00 C ATOM 992 CG TRP A 56 4.814 1.691 10.262 1.00 0.00 C ATOM 993 CD1 TRP A 56 3.567 2.197 10.489 1.00 0.00 C ATOM 994 CD2 TRP A 56 5.416 2.534 9.273 1.00 0.00 C ATOM 995 NE1 TRP A 56 3.358 3.306 9.703 1.00 0.00 N ATOM 996 CE2 TRP A 56 4.479 3.533 8.948 1.00 0.00 C ATOM 997 CE3 TRP A 56 6.658 2.542 8.632 1.00 0.00 C ATOM 998 CZ2 TRP A 56 4.745 4.527 8.011 1.00 0.00 C ATOM 999 CZ3 TRP A 56 6.921 3.530 7.701 1.00 0.00 C ATOM 1000 CH2 TRP A 56 5.968 4.511 7.399 1.00 0.00 C ATOM 0 H TRP A 56 6.756 -1.209 12.089 1.00 0.00 H new ATOM 0 HA TRP A 56 6.923 1.580 12.009 1.00 0.00 H new ATOM 0 HB2 TRP A 56 6.117 0.019 10.206 1.00 0.00 H new ATOM 0 HB3 TRP A 56 4.647 -0.239 11.124 1.00 0.00 H new ATOM 0 HD1 TRP A 56 2.849 1.787 11.184 1.00 0.00 H new ATOM 0 HE1 TRP A 56 2.507 3.868 9.685 1.00 0.00 H new ATOM 0 HE3 TRP A 56 7.399 1.790 8.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 4.012 5.284 7.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 7.877 3.545 7.199 1.00 0.00 H new ATOM 0 HH2 TRP A 56 6.204 5.270 6.668 1.00 0.00 H new ATOM 1011 N PHE A 57 4.327 0.447 13.731 1.00 0.00 N ATOM 1012 CA PHE A 57 3.344 0.823 14.743 1.00 0.00 C ATOM 1013 C PHE A 57 4.018 1.108 16.081 1.00 0.00 C ATOM 1014 O PHE A 57 3.631 2.035 16.796 1.00 0.00 O ATOM 1015 CB PHE A 57 2.297 -0.280 14.910 1.00 0.00 C ATOM 1016 CG PHE A 57 1.282 -0.320 13.801 1.00 0.00 C ATOM 1017 CD1 PHE A 57 1.628 -0.782 12.542 1.00 0.00 C ATOM 1018 CD2 PHE A 57 -0.019 0.103 14.022 1.00 0.00 C ATOM 1019 CE1 PHE A 57 0.695 -0.822 11.522 1.00 0.00 C ATOM 1020 CE2 PHE A 57 -0.956 0.066 13.007 1.00 0.00 C ATOM 1021 CZ PHE A 57 -0.599 -0.397 11.756 1.00 0.00 C ATOM 0 H PHE A 57 4.271 -0.526 13.429 1.00 0.00 H new ATOM 0 HA PHE A 57 2.848 1.733 14.406 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.803 -1.244 14.963 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.780 -0.138 15.859 1.00 0.00 H new ATOM 0 HD1 PHE A 57 2.638 -1.115 12.355 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -0.304 0.466 14.999 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.977 -1.185 10.545 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -1.967 0.399 13.192 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.330 -0.427 10.962 1.00 0.00 H new ATOM 1031 N GLN A 58 5.022 0.301 16.416 1.00 0.00 N ATOM 1032 CA GLN A 58 5.755 0.468 17.669 1.00 0.00 C ATOM 1033 C GLN A 58 6.257 1.901 17.833 1.00 0.00 C ATOM 1034 O GLN A 58 6.000 2.546 18.849 1.00 0.00 O ATOM 1035 CB GLN A 58 6.932 -0.503 17.727 1.00 0.00 C ATOM 1036 CG GLN A 58 6.519 -1.951 17.930 1.00 0.00 C ATOM 1037 CD GLN A 58 7.707 -2.878 18.078 1.00 0.00 C ATOM 1038 OE1 GLN A 58 8.186 -3.405 16.958 1.00 0.00 O flip ATOM 1039 NE2 GLN A 58 8.189 -3.120 19.184 1.00 0.00 N flip ATOM 0 H GLN A 58 5.347 -0.474 15.838 1.00 0.00 H new ATOM 0 HA GLN A 58 5.068 0.252 18.487 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.503 -0.423 16.802 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.597 -0.207 18.539 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.892 -2.025 18.818 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.913 -2.275 17.084 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.789 -2.693 20.019 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.989 -3.748 19.266 1.00 0.00 H new ATOM 1048 N ASN A 59 6.979 2.388 16.828 1.00 0.00 N ATOM 1049 CA ASN A 59 7.518 3.746 16.856 1.00 0.00 C ATOM 1050 C ASN A 59 6.414 4.773 17.078 1.00 0.00 C ATOM 1051 O ASN A 59 6.552 5.682 17.898 1.00 0.00 O ATOM 1052 CB ASN A 59 8.250 4.052 15.548 1.00 0.00 C ATOM 1053 CG ASN A 59 9.522 3.242 15.392 1.00 0.00 C ATOM 1054 OD1 ASN A 59 10.181 2.903 16.376 1.00 0.00 O ATOM 1055 ND2 ASN A 59 9.873 2.925 14.151 1.00 0.00 N ATOM 0 H ASN A 59 7.205 1.863 15.983 1.00 0.00 H new ATOM 0 HA ASN A 59 8.220 3.809 17.688 1.00 0.00 H new ATOM 0 HB2 ASN A 59 7.587 3.847 14.708 1.00 0.00 H new ATOM 0 HB3 ASN A 59 8.492 5.114 15.511 1.00 0.00 H new ATOM 0 HD21 ASN A 59 10.718 2.380 13.984 1.00 0.00 H new ATOM 0 HD22 ASN A 59 9.297 3.227 13.365 1.00 0.00 H new ATOM 1062 N ARG A 60 5.319 4.624 16.338 1.00 0.00 N ATOM 1063 CA ARG A 60 4.185 5.537 16.446 1.00 0.00 C ATOM 1064 C ARG A 60 3.693 5.643 17.888 1.00 0.00 C ATOM 1065 O ARG A 60 3.081 6.639 18.270 1.00 0.00 O ATOM 1066 CB ARG A 60 3.040 5.066 15.544 1.00 0.00 C ATOM 1067 CG ARG A 60 3.373 5.100 14.061 1.00 0.00 C ATOM 1068 CD ARG A 60 3.522 6.527 13.558 1.00 0.00 C ATOM 1069 NE ARG A 60 3.810 6.577 12.127 1.00 0.00 N ATOM 1070 CZ ARG A 60 3.827 7.703 11.420 1.00 0.00 C ATOM 1071 NH1 ARG A 60 3.571 8.863 12.010 1.00 0.00 N ATOM 1072 NH2 ARG A 60 4.099 7.671 10.122 1.00 0.00 N ATOM 0 H ARG A 60 5.193 3.877 15.655 1.00 0.00 H new ATOM 0 HA ARG A 60 4.520 6.523 16.125 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.766 4.048 15.822 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.166 5.692 15.725 1.00 0.00 H new ATOM 0 HG2 ARG A 60 4.297 4.551 13.882 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.588 4.595 13.499 1.00 0.00 H new ATOM 0 HD2 ARG A 60 2.606 7.081 13.763 1.00 0.00 H new ATOM 0 HD3 ARG A 60 4.323 7.023 14.106 1.00 0.00 H new ATOM 0 HE ARG A 60 4.009 5.701 11.644 1.00 0.00 H new ATOM 0 HH11 ARG A 60 3.361 8.892 13.008 1.00 0.00 H new ATOM 0 HH12 ARG A 60 3.585 9.726 11.466 1.00 0.00 H new ATOM 0 HH21 ARG A 60 4.296 6.781 9.664 1.00 0.00 H new ATOM 0 HH22 ARG A 60 4.111 8.536 9.582 1.00 0.00 H new ATOM 1086 N ARG A 61 3.966 4.613 18.681 1.00 0.00 N ATOM 1087 CA ARG A 61 3.542 4.587 20.077 1.00 0.00 C ATOM 1088 C ARG A 61 4.513 5.353 20.972 1.00 0.00 C ATOM 1089 O ARG A 61 4.095 6.139 21.822 1.00 0.00 O ATOM 1090 CB ARG A 61 3.419 3.142 20.565 1.00 0.00 C ATOM 1091 CG ARG A 61 2.390 2.321 19.802 1.00 0.00 C ATOM 1092 CD ARG A 61 0.975 2.610 20.281 1.00 0.00 C ATOM 1093 NE ARG A 61 0.572 3.986 20.006 1.00 0.00 N ATOM 1094 CZ ARG A 61 -0.282 4.670 20.760 1.00 0.00 C ATOM 1095 NH1 ARG A 61 -0.831 4.105 21.828 1.00 0.00 N ATOM 1096 NH2 ARG A 61 -0.589 5.922 20.448 1.00 0.00 N ATOM 0 H ARG A 61 4.479 3.784 18.381 1.00 0.00 H new ATOM 0 HA ARG A 61 2.569 5.075 20.136 1.00 0.00 H new ATOM 0 HB2 ARG A 61 4.391 2.656 20.482 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.154 3.147 21.622 1.00 0.00 H new ATOM 0 HG2 ARG A 61 2.466 2.540 18.737 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.607 1.260 19.925 1.00 0.00 H new ATOM 0 HD2 ARG A 61 0.281 1.925 19.794 1.00 0.00 H new ATOM 0 HD3 ARG A 61 0.910 2.421 21.352 1.00 0.00 H new ATOM 0 HE ARG A 61 0.969 4.449 19.188 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -0.598 3.143 22.072 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -1.486 4.633 22.404 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.169 6.361 19.628 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -1.245 6.446 21.028 1.00 0.00 H new ATOM 1110 N MET A 62 5.808 5.115 20.778 1.00 0.00 N ATOM 1111 CA MET A 62 6.842 5.769 21.577 1.00 0.00 C ATOM 1112 C MET A 62 6.655 7.284 21.626 1.00 0.00 C ATOM 1113 O MET A 62 6.631 7.878 22.704 1.00 0.00 O ATOM 1114 CB MET A 62 8.227 5.441 21.020 1.00 0.00 C ATOM 1115 CG MET A 62 8.415 3.971 20.684 1.00 0.00 C ATOM 1116 SD MET A 62 10.101 3.585 20.171 1.00 0.00 S ATOM 1117 CE MET A 62 11.019 4.047 21.637 1.00 0.00 C ATOM 0 H MET A 62 6.167 4.472 20.072 1.00 0.00 H new ATOM 0 HA MET A 62 6.754 5.387 22.594 1.00 0.00 H new ATOM 0 HB2 MET A 62 8.398 6.035 20.122 1.00 0.00 H new ATOM 0 HB3 MET A 62 8.982 5.738 21.748 1.00 0.00 H new ATOM 0 HG2 MET A 62 8.157 3.368 21.554 1.00 0.00 H new ATOM 0 HG3 MET A 62 7.725 3.693 19.888 1.00 0.00 H new ATOM 0 HE1 MET A 62 11.954 3.488 21.672 1.00 0.00 H new ATOM 0 HE2 MET A 62 11.235 5.115 21.609 1.00 0.00 H new ATOM 0 HE3 MET A 62 10.427 3.820 22.524 1.00 0.00 H new ATOM 1127 N LYS A 63 6.527 7.905 20.455 1.00 0.00 N ATOM 1128 CA LYS A 63 6.353 9.354 20.374 1.00 0.00 C ATOM 1129 C LYS A 63 5.131 9.808 21.167 1.00 0.00 C ATOM 1130 O LYS A 63 5.104 10.918 21.698 1.00 0.00 O ATOM 1131 CB LYS A 63 6.227 9.797 18.915 1.00 0.00 C ATOM 1132 CG LYS A 63 5.038 9.188 18.189 1.00 0.00 C ATOM 1133 CD LYS A 63 4.883 9.758 16.785 1.00 0.00 C ATOM 1134 CE LYS A 63 4.201 11.118 16.799 1.00 0.00 C ATOM 1135 NZ LYS A 63 5.048 12.167 17.435 1.00 0.00 N ATOM 0 H LYS A 63 6.540 7.430 19.553 1.00 0.00 H new ATOM 0 HA LYS A 63 7.236 9.821 20.811 1.00 0.00 H new ATOM 0 HB2 LYS A 63 6.144 10.883 18.881 1.00 0.00 H new ATOM 0 HB3 LYS A 63 7.141 9.530 18.384 1.00 0.00 H new ATOM 0 HG2 LYS A 63 5.162 8.107 18.131 1.00 0.00 H new ATOM 0 HG3 LYS A 63 4.128 9.375 18.760 1.00 0.00 H new ATOM 0 HD2 LYS A 63 5.864 9.848 16.319 1.00 0.00 H new ATOM 0 HD3 LYS A 63 4.303 9.067 16.174 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.965 11.415 15.777 1.00 0.00 H new ATOM 0 HE3 LYS A 63 3.255 11.043 17.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 4.823 13.094 17.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 4.861 12.192 18.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 6.052 11.949 17.272 1.00 0.00 H new