USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 375 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 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 1.1 K(o=1.1,f=-0.26) USER MOD Single : A 23 GLN : amide:sc= 0.929 K(o=0.93,f=-0.15) USER MOD Single : A 24 GLN : amide:sc= 0.816 K(o=0.82,f=0) USER MOD Single : A 34 GLN : amide:sc= -0.032 X(o=-0.032,f=-0.039) USER MOD Single : A 35 GLN : amide:sc= 0.881 K(o=0.88,f=-7.4!) USER MOD Single : A 40 ASN : amide:sc= 0.495 K(o=0.49,f=-5.6!) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 45 GLN : amide:sc= 0.769 K(o=0.77,f=0) USER MOD Single : A 46 GLN : amide:sc= 0.305 X(o=0.31,f=0) USER MOD Single : A 48 SER OG : rot 70:sc= 0.506 USER MOD Single : A 49 GLN : amide:sc= 0.914 K(o=0.91,f=0) USER MOD Single : A 50 HIS : no HD1:sc=-0.00328 X(o=-0.0033,f=-0.0033) USER MOD Single : A 51 GLN : amide:sc= 0.251 X(o=0.25,f=-0.021) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0.65 K(o=0.65,f=0) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.365 -2.270 -8.061 1.00 10.00 N ATOM 229 CA PHE A 15 5.860 -1.931 -6.714 1.00 10.00 C ATOM 230 C PHE A 15 6.920 -0.817 -6.746 1.00 10.00 C ATOM 231 O PHE A 15 7.094 -0.081 -5.775 1.00 10.00 O ATOM 232 CB PHE A 15 6.404 -3.198 -6.041 1.00 10.00 C ATOM 233 CG PHE A 15 7.044 -2.984 -4.680 1.00 10.00 C ATOM 234 CD1 PHE A 15 6.312 -2.396 -3.629 1.00 10.00 C ATOM 235 CD2 PHE A 15 8.378 -3.382 -4.463 1.00 10.00 C ATOM 236 CE1 PHE A 15 6.908 -2.218 -2.367 1.00 10.00 C ATOM 237 CE2 PHE A 15 8.975 -3.194 -3.204 1.00 10.00 C ATOM 238 CZ PHE A 15 8.240 -2.617 -2.156 1.00 10.00 C ATOM 0 HA PHE A 15 5.026 -1.541 -6.130 1.00 10.00 H new ATOM 0 HB2 PHE A 15 5.587 -3.912 -5.932 1.00 10.00 H new ATOM 0 HB3 PHE A 15 7.140 -3.654 -6.703 1.00 10.00 H new ATOM 0 HD1 PHE A 15 5.292 -2.082 -3.793 1.00 10.00 H new ATOM 0 HD2 PHE A 15 8.943 -3.832 -5.265 1.00 10.00 H new ATOM 0 HE1 PHE A 15 6.343 -1.775 -1.560 1.00 10.00 H new ATOM 0 HE2 PHE A 15 10.000 -3.494 -3.043 1.00 10.00 H new ATOM 0 HZ PHE A 15 8.698 -2.480 -1.187 1.00 10.00 H new ATOM 248 N GLN A 16 7.583 -0.633 -7.888 1.00 10.00 N ATOM 249 CA GLN A 16 8.461 0.502 -8.180 1.00 10.00 C ATOM 250 C GLN A 16 7.694 1.719 -8.746 1.00 10.00 C ATOM 251 O GLN A 16 8.314 2.708 -9.135 1.00 10.00 O ATOM 252 CB GLN A 16 9.563 0.016 -9.137 1.00 10.00 C ATOM 253 CG GLN A 16 10.561 -0.920 -8.438 1.00 10.00 C ATOM 254 CD GLN A 16 11.704 -1.314 -9.374 1.00 10.00 C ATOM 255 OE1 GLN A 16 11.591 -2.218 -10.193 1.00 10.00 O ATOM 256 NE2 GLN A 16 12.841 -0.657 -9.298 1.00 10.00 N ATOM 0 H GLN A 16 7.522 -1.293 -8.663 1.00 10.00 H new ATOM 0 HA GLN A 16 8.907 0.859 -7.252 1.00 10.00 H new ATOM 0 HB2 GLN A 16 9.108 -0.504 -9.980 1.00 10.00 H new ATOM 0 HB3 GLN A 16 10.096 0.876 -9.543 1.00 10.00 H new ATOM 0 HG2 GLN A 16 10.966 -0.428 -7.554 1.00 10.00 H new ATOM 0 HG3 GLN A 16 10.044 -1.816 -8.095 1.00 10.00 H new ATOM 0 HE21 GLN A 16 12.949 0.098 -8.621 1.00 10.00 H new ATOM 0 HE22 GLN A 16 13.614 -0.903 -9.916 1.00 10.00 H new ATOM 265 N GLN A 17 6.355 1.683 -8.775 1.00 10.00 N ATOM 266 CA GLN A 17 5.494 2.753 -9.303 1.00 10.00 C ATOM 267 C GLN A 17 4.500 3.269 -8.254 1.00 10.00 C ATOM 268 O GLN A 17 4.451 4.475 -8.022 1.00 10.00 O ATOM 269 CB GLN A 17 4.748 2.264 -10.557 1.00 10.00 C ATOM 270 CG GLN A 17 5.701 1.837 -11.687 1.00 10.00 C ATOM 271 CD GLN A 17 4.961 1.432 -12.963 1.00 10.00 C ATOM 272 OE1 GLN A 17 3.934 0.765 -12.945 1.00 10.00 O ATOM 273 NE2 GLN A 17 5.449 1.813 -14.126 1.00 10.00 N ATOM 0 H GLN A 17 5.825 0.886 -8.422 1.00 10.00 H new ATOM 0 HA GLN A 17 6.140 3.589 -9.571 1.00 10.00 H new ATOM 0 HB2 GLN A 17 4.109 1.423 -10.289 1.00 10.00 H new ATOM 0 HB3 GLN A 17 4.095 3.058 -10.919 1.00 10.00 H new ATOM 0 HG2 GLN A 17 6.382 2.658 -11.912 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.311 1.001 -11.345 1.00 10.00 H new ATOM 0 HE21 GLN A 17 6.303 2.369 -14.163 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.972 1.552 -14.989 1.00 10.00 H new ATOM 282 N MET A 18 3.760 2.396 -7.558 1.00 10.00 N ATOM 283 CA MET A 18 2.737 2.781 -6.575 1.00 10.00 C ATOM 284 C MET A 18 3.268 3.673 -5.443 1.00 10.00 C ATOM 285 O MET A 18 2.611 4.631 -5.046 1.00 10.00 O ATOM 286 CB MET A 18 2.049 1.508 -6.053 1.00 10.00 C ATOM 287 CG MET A 18 2.975 0.569 -5.253 1.00 10.00 C ATOM 288 SD MET A 18 2.225 -0.913 -4.516 1.00 10.00 S ATOM 289 CE MET A 18 1.781 -1.874 -5.987 1.00 10.00 C ATOM 0 H MET A 18 3.856 1.386 -7.663 1.00 10.00 H new ATOM 0 HA MET A 18 2.003 3.410 -7.079 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.209 1.796 -5.421 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.637 0.958 -6.899 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.780 0.247 -5.913 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.433 1.149 -4.452 1.00 10.00 H new ATOM 0 HE1 MET A 18 1.311 -2.809 -5.682 1.00 10.00 H new ATOM 0 HE2 MET A 18 1.085 -1.301 -6.600 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.679 -2.091 -6.565 1.00 10.00 H new ATOM 299 N ARG A 19 4.495 3.425 -4.973 1.00 10.00 N ATOM 300 CA ARG A 19 5.165 4.218 -3.928 1.00 10.00 C ATOM 301 C ARG A 19 5.512 5.631 -4.390 1.00 10.00 C ATOM 302 O ARG A 19 5.428 6.561 -3.596 1.00 10.00 O ATOM 303 CB ARG A 19 6.439 3.482 -3.478 1.00 10.00 C ATOM 304 CG ARG A 19 6.128 2.051 -3.021 1.00 10.00 C ATOM 305 CD ARG A 19 7.335 1.399 -2.327 1.00 10.00 C ATOM 306 NE ARG A 19 8.232 0.751 -3.298 1.00 10.00 N ATOM 307 CZ ARG A 19 9.547 0.650 -3.254 1.00 10.00 C ATOM 308 NH1 ARG A 19 10.274 1.189 -2.320 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.166 -0.009 -4.189 1.00 10.00 N ATOM 0 H ARG A 19 5.065 2.651 -5.314 1.00 10.00 H new ATOM 0 HA ARG A 19 4.470 4.323 -3.095 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.155 3.456 -4.300 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.910 4.032 -2.663 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.279 2.064 -2.338 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.835 1.450 -3.882 1.00 10.00 H new ATOM 0 HD2 ARG A 19 7.887 2.155 -1.769 1.00 10.00 H new ATOM 0 HD3 ARG A 19 6.986 0.661 -1.605 1.00 10.00 H new ATOM 0 HE ARG A 19 7.780 0.326 -4.108 1.00 10.00 H new ATOM 0 HH11 ARG A 19 9.830 1.722 -1.572 1.00 10.00 H new ATOM 0 HH12 ARG A 19 11.288 1.079 -2.335 1.00 10.00 H new ATOM 0 HH21 ARG A 19 9.635 -0.441 -4.945 1.00 10.00 H new ATOM 0 HH22 ARG A 19 11.182 -0.094 -4.166 1.00 10.00 H new ATOM 323 N GLN A 20 5.816 5.811 -5.679 1.00 10.00 N ATOM 324 CA GLN A 20 6.040 7.143 -6.276 1.00 10.00 C ATOM 325 C GLN A 20 4.797 8.031 -6.162 1.00 10.00 C ATOM 326 O GLN A 20 4.909 9.245 -5.995 1.00 10.00 O ATOM 327 CB GLN A 20 6.409 7.078 -7.768 1.00 10.00 C ATOM 328 CG GLN A 20 7.631 6.212 -8.106 1.00 10.00 C ATOM 329 CD GLN A 20 8.077 6.380 -9.563 1.00 10.00 C ATOM 330 OE1 GLN A 20 8.136 7.473 -10.112 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.413 5.315 -10.259 1.00 10.00 N ATOM 0 H GLN A 20 5.915 5.042 -6.342 1.00 10.00 H new ATOM 0 HA GLN A 20 6.872 7.562 -5.711 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.550 6.697 -8.321 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.593 8.092 -8.124 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.455 6.476 -7.443 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.394 5.165 -7.919 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.374 4.391 -9.828 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.713 5.413 -11.229 1.00 10.00 H new ATOM 340 N ILE A 21 3.609 7.427 -6.250 1.00 10.00 N ATOM 341 CA ILE A 21 2.321 8.112 -6.119 1.00 10.00 C ATOM 342 C ILE A 21 2.171 8.655 -4.690 1.00 10.00 C ATOM 343 O ILE A 21 1.843 9.822 -4.480 1.00 10.00 O ATOM 344 CB ILE A 21 1.151 7.155 -6.478 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.465 6.333 -7.748 1.00 10.00 C ATOM 346 CG2 ILE A 21 -0.138 7.978 -6.637 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.354 5.395 -8.231 1.00 10.00 C ATOM 0 H ILE A 21 3.514 6.425 -6.418 1.00 10.00 H new ATOM 0 HA ILE A 21 2.288 8.948 -6.817 1.00 10.00 H new ATOM 0 HB ILE A 21 1.014 6.435 -5.671 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.705 7.025 -8.555 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.359 5.739 -7.561 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -0.965 7.314 -6.889 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.358 8.493 -5.702 1.00 10.00 H new ATOM 0 HG23 ILE A 21 -0.006 8.711 -7.433 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.685 4.870 -9.127 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.125 4.670 -7.450 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.539 5.976 -8.460 1.00 10.00 H new ATOM 359 N ILE A 22 2.487 7.813 -3.703 1.00 10.00 N ATOM 360 CA ILE A 22 2.316 8.109 -2.270 1.00 10.00 C ATOM 361 C ILE A 22 3.378 9.093 -1.761 1.00 10.00 C ATOM 362 O ILE A 22 3.087 9.969 -0.952 1.00 10.00 O ATOM 363 CB ILE A 22 2.321 6.799 -1.450 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.318 5.736 -1.962 1.00 10.00 C ATOM 365 CG2 ILE A 22 2.015 7.078 0.028 1.00 10.00 C ATOM 366 CD1 ILE A 22 -0.050 6.266 -2.401 1.00 10.00 C ATOM 0 H ILE A 22 2.877 6.887 -3.876 1.00 10.00 H new ATOM 0 HA ILE A 22 1.349 8.595 -2.138 1.00 10.00 H new ATOM 0 HB ILE A 22 3.326 6.394 -1.570 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.771 5.213 -2.804 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.165 4.999 -1.174 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.024 6.141 0.585 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.771 7.749 0.436 1.00 10.00 H new ATOM 0 HG23 ILE A 22 1.033 7.542 0.115 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.670 5.436 -2.740 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.535 6.761 -1.560 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.080 6.978 -3.216 1.00 10.00 H new ATOM 378 N GLN A 23 4.596 9.013 -2.297 1.00 10.00 N ATOM 379 CA GLN A 23 5.715 9.929 -2.036 1.00 10.00 C ATOM 380 C GLN A 23 5.505 11.364 -2.585 1.00 10.00 C ATOM 381 O GLN A 23 6.383 12.218 -2.436 1.00 10.00 O ATOM 382 CB GLN A 23 6.995 9.260 -2.573 1.00 10.00 C ATOM 383 CG GLN A 23 7.449 8.119 -1.637 1.00 10.00 C ATOM 384 CD GLN A 23 8.608 7.280 -2.184 1.00 10.00 C ATOM 385 OE1 GLN A 23 9.437 7.719 -2.972 1.00 10.00 O ATOM 386 NE2 GLN A 23 8.716 6.037 -1.768 1.00 10.00 N ATOM 0 H GLN A 23 4.844 8.275 -2.956 1.00 10.00 H new ATOM 0 HA GLN A 23 5.796 10.090 -0.961 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.813 8.866 -3.573 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.789 10.002 -2.662 1.00 10.00 H new ATOM 0 HG2 GLN A 23 7.745 8.547 -0.679 1.00 10.00 H new ATOM 0 HG3 GLN A 23 6.600 7.463 -1.444 1.00 10.00 H new ATOM 0 HE21 GLN A 23 8.033 5.658 -1.112 1.00 10.00 H new ATOM 0 HE22 GLN A 23 9.482 5.452 -2.101 1.00 10.00 H new ATOM 395 N GLN A 24 4.338 11.653 -3.179 1.00 10.00 N ATOM 396 CA GLN A 24 3.898 12.984 -3.646 1.00 10.00 C ATOM 397 C GLN A 24 2.490 13.323 -3.129 1.00 10.00 C ATOM 398 O GLN A 24 2.211 14.465 -2.761 1.00 10.00 O ATOM 399 CB GLN A 24 3.882 13.032 -5.183 1.00 10.00 C ATOM 400 CG GLN A 24 5.224 12.643 -5.799 1.00 10.00 C ATOM 401 CD GLN A 24 5.163 12.601 -7.324 1.00 10.00 C ATOM 402 OE1 GLN A 24 5.234 13.612 -8.012 1.00 10.00 O ATOM 403 NE2 GLN A 24 5.027 11.429 -7.907 1.00 10.00 N ATOM 0 H GLN A 24 3.638 10.933 -3.357 1.00 10.00 H new ATOM 0 HA GLN A 24 4.606 13.715 -3.255 1.00 10.00 H new ATOM 0 HB2 GLN A 24 3.108 12.361 -5.555 1.00 10.00 H new ATOM 0 HB3 GLN A 24 3.615 14.038 -5.508 1.00 10.00 H new ATOM 0 HG2 GLN A 24 5.987 13.356 -5.486 1.00 10.00 H new ATOM 0 HG3 GLN A 24 5.527 11.666 -5.421 1.00 10.00 H new ATOM 0 HE21 GLN A 24 4.967 10.582 -7.342 1.00 10.00 H new ATOM 0 HE22 GLN A 24 4.982 11.368 -8.924 1.00 10.00 H new ATOM 412 N ASN A 25 1.630 12.306 -3.050 1.00 10.00 N ATOM 413 CA ASN A 25 0.276 12.358 -2.487 1.00 10.00 C ATOM 414 C ASN A 25 0.070 11.275 -1.404 1.00 10.00 C ATOM 415 O ASN A 25 -0.542 10.236 -1.670 1.00 10.00 O ATOM 416 CB ASN A 25 -0.770 12.301 -3.619 1.00 10.00 C ATOM 417 CG ASN A 25 -1.150 13.686 -4.103 1.00 10.00 C ATOM 418 OD1 ASN A 25 -0.781 14.130 -5.181 1.00 10.00 O ATOM 419 ND2 ASN A 25 -1.903 14.413 -3.304 1.00 10.00 N ATOM 0 H ASN A 25 1.869 11.376 -3.394 1.00 10.00 H new ATOM 0 HA ASN A 25 0.139 13.310 -1.974 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.373 11.721 -4.452 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.661 11.782 -3.265 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -2.183 15.354 -3.583 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -2.207 14.036 -2.406 1.00 10.00 H new ATOM 426 N PRO A 26 0.545 11.504 -0.162 1.00 10.00 N ATOM 427 CA PRO A 26 0.367 10.561 0.947 1.00 10.00 C ATOM 428 C PRO A 26 -1.106 10.370 1.348 1.00 10.00 C ATOM 429 O PRO A 26 -1.469 9.332 1.902 1.00 10.00 O ATOM 430 CB PRO A 26 1.217 11.116 2.092 1.00 10.00 C ATOM 431 CG PRO A 26 1.258 12.614 1.814 1.00 10.00 C ATOM 432 CD PRO A 26 1.285 12.676 0.292 1.00 10.00 C ATOM 0 HA PRO A 26 0.686 9.559 0.660 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.771 10.900 3.063 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.217 10.681 2.096 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.387 13.125 2.224 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.139 13.083 2.253 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.825 13.595 -0.071 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.308 12.663 -0.083 1.00 10.00 H new ATOM 440 N SER A 27 -1.975 11.322 0.991 1.00 10.00 N ATOM 441 CA SER A 27 -3.440 11.215 1.058 1.00 10.00 C ATOM 442 C SER A 27 -4.030 10.023 0.286 1.00 10.00 C ATOM 443 O SER A 27 -5.152 9.603 0.583 1.00 10.00 O ATOM 444 CB SER A 27 -4.064 12.520 0.545 1.00 10.00 C ATOM 445 OG SER A 27 -3.546 12.873 -0.734 1.00 10.00 O ATOM 0 H SER A 27 -1.666 12.226 0.633 1.00 10.00 H new ATOM 0 HA SER A 27 -3.685 11.039 2.106 1.00 10.00 H new ATOM 0 HB2 SER A 27 -5.147 12.408 0.483 1.00 10.00 H new ATOM 0 HB3 SER A 27 -3.866 13.324 1.254 1.00 10.00 H new ATOM 0 HG SER A 27 -3.962 13.707 -1.037 1.00 10.00 H new ATOM 451 N LEU A 28 -3.284 9.439 -0.663 1.00 10.00 N ATOM 452 CA LEU A 28 -3.695 8.267 -1.445 1.00 10.00 C ATOM 453 C LEU A 28 -3.109 6.937 -0.932 1.00 10.00 C ATOM 454 O LEU A 28 -3.359 5.900 -1.543 1.00 10.00 O ATOM 455 CB LEU A 28 -3.359 8.486 -2.933 1.00 10.00 C ATOM 456 CG LEU A 28 -4.043 9.698 -3.593 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.756 9.654 -5.093 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.563 9.722 -3.413 1.00 10.00 C ATOM 0 H LEU A 28 -2.355 9.778 -0.913 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.774 8.172 -1.322 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.280 8.601 -3.031 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.635 7.588 -3.486 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.641 10.588 -3.108 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.232 10.505 -5.580 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.680 9.697 -5.259 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.151 8.729 -5.512 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -5.974 10.604 -3.904 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -5.996 8.825 -3.856 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.803 9.754 -2.350 1.00 10.00 H new ATOM 470 N LEU A 29 -2.376 6.920 0.188 1.00 10.00 N ATOM 471 CA LEU A 29 -1.974 5.672 0.855 1.00 10.00 C ATOM 472 C LEU A 29 -3.178 4.742 1.140 1.00 10.00 C ATOM 473 O LEU A 29 -3.147 3.593 0.689 1.00 10.00 O ATOM 474 CB LEU A 29 -1.137 6.007 2.105 1.00 10.00 C ATOM 475 CG LEU A 29 -0.642 4.792 2.912 1.00 10.00 C ATOM 476 CD1 LEU A 29 0.153 3.801 2.060 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.251 5.266 4.058 1.00 10.00 C ATOM 0 H LEU A 29 -2.046 7.764 0.656 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.342 5.094 0.181 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.272 6.594 1.796 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.733 6.640 2.762 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.529 4.281 3.287 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.477 2.965 2.681 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.476 3.430 1.251 1.00 10.00 H new ATOM 0 HD13 LEU A 29 1.026 4.301 1.640 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.600 4.405 4.628 1.00 10.00 H new ATOM 0 HD22 LEU A 29 1.108 5.804 3.653 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.317 5.928 4.712 1.00 10.00 H new ATOM 489 N PRO A 30 -4.275 5.219 1.772 1.00 10.00 N ATOM 490 CA PRO A 30 -5.531 4.472 1.875 1.00 10.00 C ATOM 491 C PRO A 30 -6.022 3.916 0.542 1.00 10.00 C ATOM 492 O PRO A 30 -6.349 2.738 0.422 1.00 10.00 O ATOM 493 CB PRO A 30 -6.566 5.461 2.420 1.00 10.00 C ATOM 494 CG PRO A 30 -5.778 6.590 3.063 1.00 10.00 C ATOM 495 CD PRO A 30 -4.357 6.471 2.516 1.00 10.00 C ATOM 0 HA PRO A 30 -5.378 3.606 2.519 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.203 5.838 1.620 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.219 4.979 3.147 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.212 7.559 2.817 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.787 6.504 4.150 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -4.123 7.317 1.869 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.631 6.482 3.329 1.00 10.00 H new ATOM 503 N ALA A 31 -6.036 4.775 -0.471 1.00 10.00 N ATOM 504 CA ALA A 31 -6.492 4.468 -1.817 1.00 10.00 C ATOM 505 C ALA A 31 -5.598 3.460 -2.574 1.00 10.00 C ATOM 506 O ALA A 31 -6.039 2.908 -3.585 1.00 10.00 O ATOM 507 CB ALA A 31 -6.637 5.804 -2.549 1.00 10.00 C ATOM 0 H ALA A 31 -5.718 5.739 -0.371 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.449 3.949 -1.766 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -6.979 5.625 -3.568 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.363 6.428 -2.027 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.673 6.312 -2.573 1.00 10.00 H new ATOM 513 N LEU A 32 -4.383 3.164 -2.084 1.00 10.00 N ATOM 514 CA LEU A 32 -3.513 2.124 -2.639 1.00 10.00 C ATOM 515 C LEU A 32 -3.709 0.816 -1.875 1.00 10.00 C ATOM 516 O LEU A 32 -3.818 -0.234 -2.495 1.00 10.00 O ATOM 517 CB LEU A 32 -2.061 2.607 -2.546 1.00 10.00 C ATOM 518 CG LEU A 32 -0.986 1.593 -2.973 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.212 1.064 -4.389 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.387 2.268 -2.883 1.00 10.00 C ATOM 0 H LEU A 32 -3.977 3.647 -1.283 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.763 1.937 -3.683 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -1.956 3.500 -3.162 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -1.863 2.905 -1.516 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.042 0.736 -2.302 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.426 0.352 -4.641 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.181 0.568 -4.442 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.190 1.894 -5.095 1.00 10.00 H new ATOM 0 HD21 LEU A 32 1.160 1.561 -3.183 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.411 3.134 -3.545 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.568 2.590 -1.857 1.00 10.00 H new ATOM 532 N LEU A 33 -3.849 0.871 -0.551 1.00 10.00 N ATOM 533 CA LEU A 33 -4.221 -0.284 0.271 1.00 10.00 C ATOM 534 C LEU A 33 -5.585 -0.850 -0.163 1.00 10.00 C ATOM 535 O LEU A 33 -5.716 -2.050 -0.400 1.00 10.00 O ATOM 536 CB LEU A 33 -4.221 0.152 1.744 1.00 10.00 C ATOM 537 CG LEU A 33 -2.820 0.541 2.260 1.00 10.00 C ATOM 538 CD1 LEU A 33 -2.947 1.565 3.382 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.060 -0.683 2.769 1.00 10.00 C ATOM 0 H LEU A 33 -3.707 1.725 -0.012 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.498 -1.089 0.138 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -4.895 1.000 1.866 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.615 -0.659 2.357 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.261 0.972 1.429 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -1.954 1.835 3.742 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.452 2.455 3.007 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.526 1.138 4.201 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.076 -0.378 3.126 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -2.616 -1.143 3.586 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -1.945 -1.403 1.958 1.00 10.00 H new ATOM 551 N GLN A 34 -6.577 0.017 -0.392 1.00 10.00 N ATOM 552 CA GLN A 34 -7.877 -0.362 -0.958 1.00 10.00 C ATOM 553 C GLN A 34 -7.780 -0.896 -2.400 1.00 10.00 C ATOM 554 O GLN A 34 -8.660 -1.648 -2.822 1.00 10.00 O ATOM 555 CB GLN A 34 -8.843 0.836 -0.895 1.00 10.00 C ATOM 556 CG GLN A 34 -9.286 1.200 0.533 1.00 10.00 C ATOM 557 CD GLN A 34 -10.193 0.140 1.160 1.00 10.00 C ATOM 558 OE1 GLN A 34 -9.752 -0.770 1.851 1.00 10.00 O ATOM 559 NE2 GLN A 34 -11.491 0.206 0.946 1.00 10.00 N ATOM 0 H GLN A 34 -6.499 1.013 -0.187 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.260 -1.183 -0.352 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.363 1.703 -1.349 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -9.726 0.611 -1.493 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -8.404 1.334 1.159 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -9.811 2.155 0.513 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -11.876 0.957 0.373 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -12.111 -0.494 1.353 1.00 10.00 H new ATOM 568 N GLN A 35 -6.717 -0.567 -3.149 1.00 10.00 N ATOM 569 CA GLN A 35 -6.497 -1.093 -4.499 1.00 10.00 C ATOM 570 C GLN A 35 -5.703 -2.412 -4.486 1.00 10.00 C ATOM 571 O GLN A 35 -5.978 -3.307 -5.283 1.00 10.00 O ATOM 572 CB GLN A 35 -5.856 0.008 -5.356 1.00 10.00 C ATOM 573 CG GLN A 35 -5.479 -0.514 -6.742 1.00 10.00 C ATOM 574 CD GLN A 35 -5.425 0.584 -7.799 1.00 10.00 C ATOM 575 OE1 GLN A 35 -6.336 0.738 -8.606 1.00 10.00 O ATOM 576 NE2 GLN A 35 -4.389 1.396 -7.835 1.00 10.00 N ATOM 0 H GLN A 35 -5.987 0.072 -2.833 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.452 -1.360 -4.952 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -6.549 0.843 -5.456 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -4.967 0.390 -4.855 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -4.508 -1.006 -6.687 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -6.202 -1.270 -7.048 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -3.625 1.278 -7.169 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -4.350 2.143 -8.529 1.00 10.00 H new ATOM 585 N ILE A 36 -4.811 -2.629 -3.519 1.00 10.00 N ATOM 586 CA ILE A 36 -4.304 -3.972 -3.211 1.00 10.00 C ATOM 587 C ILE A 36 -5.485 -4.870 -2.807 1.00 10.00 C ATOM 588 O ILE A 36 -5.610 -5.972 -3.323 1.00 10.00 O ATOM 589 CB ILE A 36 -3.176 -3.919 -2.166 1.00 10.00 C ATOM 590 CG1 ILE A 36 -1.979 -3.098 -2.707 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.713 -5.353 -1.840 1.00 10.00 C ATOM 592 CD1 ILE A 36 -0.995 -2.681 -1.611 1.00 10.00 C ATOM 0 H ILE A 36 -4.422 -1.891 -2.932 1.00 10.00 H new ATOM 0 HA ILE A 36 -3.845 -4.413 -4.096 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.552 -3.439 -1.263 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.451 -3.687 -3.457 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.354 -2.206 -3.209 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -1.914 -5.318 -1.100 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.551 -5.924 -1.442 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.346 -5.832 -2.748 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.179 -2.109 -2.053 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.511 -2.066 -0.873 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.593 -3.570 -1.125 1.00 10.00 H new ATOM 604 N GLY A 37 -6.457 -4.362 -2.041 1.00 10.00 N ATOM 605 CA GLY A 37 -7.767 -4.990 -1.820 1.00 10.00 C ATOM 606 C GLY A 37 -8.684 -5.171 -3.051 1.00 10.00 C ATOM 607 O GLY A 37 -9.822 -5.609 -2.872 1.00 10.00 O ATOM 0 H GLY A 37 -6.352 -3.478 -1.543 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.600 -5.972 -1.377 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.306 -4.395 -1.083 1.00 10.00 H new ATOM 611 N ARG A 38 -8.218 -4.893 -4.284 1.00 10.00 N ATOM 612 CA ARG A 38 -8.893 -5.248 -5.552 1.00 10.00 C ATOM 613 C ARG A 38 -8.013 -6.073 -6.507 1.00 10.00 C ATOM 614 O ARG A 38 -8.543 -6.866 -7.284 1.00 10.00 O ATOM 615 CB ARG A 38 -9.513 -3.988 -6.209 1.00 10.00 C ATOM 616 CG ARG A 38 -8.681 -3.311 -7.310 1.00 10.00 C ATOM 617 CD ARG A 38 -9.387 -2.062 -7.856 1.00 10.00 C ATOM 618 NE ARG A 38 -8.524 -1.317 -8.795 1.00 10.00 N ATOM 619 CZ ARG A 38 -8.343 -1.533 -10.085 1.00 10.00 C ATOM 620 NH1 ARG A 38 -8.966 -2.474 -10.739 1.00 10.00 N ATOM 621 NH2 ARG A 38 -7.510 -0.781 -10.739 1.00 10.00 N ATOM 0 H ARG A 38 -7.337 -4.401 -4.432 1.00 10.00 H new ATOM 0 HA ARG A 38 -9.714 -5.922 -5.307 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -10.479 -4.264 -6.632 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -9.705 -3.254 -5.426 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -7.705 -3.034 -6.912 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -8.506 -4.017 -8.122 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -10.307 -2.355 -8.361 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -9.671 -1.412 -7.028 1.00 10.00 H new ATOM 0 HE ARG A 38 -8.002 -0.537 -8.396 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -9.626 -3.081 -10.253 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -8.793 -2.602 -11.736 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -7.007 -0.037 -10.256 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -7.359 -0.935 -11.736 1.00 10.00 H new ATOM 635 N GLU A 39 -6.687 -5.935 -6.432 1.00 10.00 N ATOM 636 CA GLU A 39 -5.708 -6.644 -7.261 1.00 10.00 C ATOM 637 C GLU A 39 -5.118 -7.894 -6.573 1.00 10.00 C ATOM 638 O GLU A 39 -4.823 -8.887 -7.241 1.00 10.00 O ATOM 639 CB GLU A 39 -4.578 -5.656 -7.581 1.00 10.00 C ATOM 640 CG GLU A 39 -4.965 -4.658 -8.682 1.00 10.00 C ATOM 641 CD GLU A 39 -3.803 -3.703 -9.031 1.00 10.00 C ATOM 642 OE1 GLU A 39 -2.689 -4.180 -9.363 1.00 10.00 O ATOM 643 OE2 GLU A 39 -4.008 -2.466 -9.007 1.00 10.00 O ATOM 0 H GLU A 39 -6.248 -5.300 -5.765 1.00 10.00 H new ATOM 0 HA GLU A 39 -6.212 -7.000 -8.159 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -4.311 -5.109 -6.677 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -3.692 -6.210 -7.892 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -5.267 -5.204 -9.576 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -5.828 -4.076 -8.357 1.00 10.00 H new ATOM 650 N ASN A 40 -4.974 -7.865 -5.244 1.00 10.00 N ATOM 651 CA ASN A 40 -4.534 -8.975 -4.397 1.00 10.00 C ATOM 652 C ASN A 40 -5.116 -8.873 -2.959 1.00 10.00 C ATOM 653 O ASN A 40 -4.389 -8.547 -2.016 1.00 10.00 O ATOM 654 CB ASN A 40 -2.990 -9.049 -4.395 1.00 10.00 C ATOM 655 CG ASN A 40 -2.493 -10.406 -3.922 1.00 10.00 C ATOM 656 OD1 ASN A 40 -3.127 -11.097 -3.138 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.350 -10.847 -4.393 1.00 10.00 N ATOM 0 H ASN A 40 -5.172 -7.023 -4.704 1.00 10.00 H new ATOM 0 HA ASN A 40 -4.922 -9.905 -4.813 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -2.615 -8.854 -5.400 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.589 -8.269 -3.748 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -0.998 -11.760 -4.104 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -0.814 -10.277 -5.048 1.00 10.00 H new ATOM 664 N PRO A 41 -6.421 -9.142 -2.749 1.00 10.00 N ATOM 665 CA PRO A 41 -7.045 -9.204 -1.420 1.00 10.00 C ATOM 666 C PRO A 41 -6.294 -10.022 -0.351 1.00 10.00 C ATOM 667 O PRO A 41 -6.428 -9.753 0.843 1.00 10.00 O ATOM 668 CB PRO A 41 -8.440 -9.780 -1.669 1.00 10.00 C ATOM 669 CG PRO A 41 -8.771 -9.263 -3.062 1.00 10.00 C ATOM 670 CD PRO A 41 -7.428 -9.371 -3.774 1.00 10.00 C ATOM 0 HA PRO A 41 -7.045 -8.203 -0.988 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.441 -10.869 -1.630 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.160 -9.434 -0.927 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -9.539 -9.865 -3.548 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.138 -8.237 -3.039 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.305 -10.353 -4.232 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -7.348 -8.634 -4.573 1.00 10.00 H new ATOM 678 N GLN A 42 -5.496 -11.016 -0.753 1.00 10.00 N ATOM 679 CA GLN A 42 -4.701 -11.856 0.153 1.00 10.00 C ATOM 680 C GLN A 42 -3.418 -11.156 0.610 1.00 10.00 C ATOM 681 O GLN A 42 -3.066 -11.214 1.789 1.00 10.00 O ATOM 682 CB GLN A 42 -4.338 -13.170 -0.552 1.00 10.00 C ATOM 683 CG GLN A 42 -5.583 -13.890 -1.088 1.00 10.00 C ATOM 684 CD GLN A 42 -5.283 -15.287 -1.638 1.00 10.00 C ATOM 685 OE1 GLN A 42 -4.251 -15.553 -2.241 1.00 10.00 O ATOM 686 NE2 GLN A 42 -6.172 -16.242 -1.454 1.00 10.00 N ATOM 0 H GLN A 42 -5.381 -11.265 -1.735 1.00 10.00 H new ATOM 0 HA GLN A 42 -5.307 -12.052 1.037 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.654 -12.964 -1.375 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.812 -13.823 0.144 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -6.319 -13.972 -0.289 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -6.033 -13.286 -1.876 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -7.039 -16.043 -0.954 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -5.994 -17.181 -1.811 1.00 10.00 H new ATOM 695 N LEU A 43 -2.728 -10.452 -0.294 1.00 10.00 N ATOM 696 CA LEU A 43 -1.656 -9.517 0.058 1.00 10.00 C ATOM 697 C LEU A 43 -2.180 -8.399 0.959 1.00 10.00 C ATOM 698 O LEU A 43 -1.465 -7.947 1.844 1.00 10.00 O ATOM 699 CB LEU A 43 -1.089 -8.898 -1.228 1.00 10.00 C ATOM 700 CG LEU A 43 0.032 -7.868 -1.027 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.222 -8.376 -0.210 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.501 -7.368 -2.391 1.00 10.00 C ATOM 0 H LEU A 43 -2.900 -10.516 -1.297 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.880 -10.063 0.595 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.712 -9.701 -1.861 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.905 -8.420 -1.771 1.00 10.00 H new ATOM 0 HG LEU A 43 -0.395 -7.056 -0.437 1.00 10.00 H new ATOM 0 HD11 LEU A 43 1.965 -7.584 -0.118 1.00 10.00 H new ATOM 0 HD12 LEU A 43 0.882 -8.672 0.783 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.668 -9.235 -0.712 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.297 -6.636 -2.256 1.00 10.00 H new ATOM 0 HD22 LEU A 43 0.875 -8.207 -2.977 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.334 -6.903 -2.915 1.00 10.00 H new ATOM 714 N LEU A 44 -3.423 -7.960 0.757 1.00 10.00 N ATOM 715 CA LEU A 44 -3.983 -6.848 1.544 1.00 10.00 C ATOM 716 C LEU A 44 -4.143 -7.234 3.018 1.00 10.00 C ATOM 717 O LEU A 44 -3.645 -6.570 3.928 1.00 10.00 O ATOM 718 CB LEU A 44 -5.330 -6.424 0.942 1.00 10.00 C ATOM 719 CG LEU A 44 -5.885 -5.064 1.411 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.925 -5.207 2.511 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.846 -4.027 1.850 1.00 10.00 C ATOM 0 H LEU A 44 -4.060 -8.350 0.063 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.291 -6.007 1.503 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.228 -6.397 -0.143 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -6.067 -7.193 1.174 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.342 -4.678 0.500 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.283 -4.220 2.804 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.762 -5.802 2.145 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.477 -5.701 3.373 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.353 -3.112 2.158 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.269 -4.422 2.686 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -4.176 -3.808 1.018 1.00 10.00 H new ATOM 733 N GLN A 45 -4.787 -8.376 3.227 1.00 10.00 N ATOM 734 CA GLN A 45 -4.886 -9.049 4.532 1.00 10.00 C ATOM 735 C GLN A 45 -3.516 -9.336 5.186 1.00 10.00 C ATOM 736 O GLN A 45 -3.403 -9.291 6.412 1.00 10.00 O ATOM 737 CB GLN A 45 -5.702 -10.342 4.374 1.00 10.00 C ATOM 738 CG GLN A 45 -7.193 -10.048 4.148 1.00 10.00 C ATOM 739 CD GLN A 45 -7.955 -11.304 3.731 1.00 10.00 C ATOM 740 OE1 GLN A 45 -8.490 -12.049 4.545 1.00 10.00 O ATOM 741 NE2 GLN A 45 -8.027 -11.585 2.448 1.00 10.00 N ATOM 0 H GLN A 45 -5.269 -8.878 2.481 1.00 10.00 H new ATOM 0 HA GLN A 45 -5.394 -8.365 5.212 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.313 -10.918 3.534 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.583 -10.959 5.265 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.628 -9.644 5.062 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.301 -9.283 3.379 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -7.584 -10.970 1.766 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.526 -12.418 2.136 1.00 10.00 H new ATOM 750 N GLN A 46 -2.462 -9.595 4.404 1.00 10.00 N ATOM 751 CA GLN A 46 -1.084 -9.765 4.896 1.00 10.00 C ATOM 752 C GLN A 46 -0.378 -8.436 5.212 1.00 10.00 C ATOM 753 O GLN A 46 0.290 -8.331 6.239 1.00 10.00 O ATOM 754 CB GLN A 46 -0.287 -10.547 3.844 1.00 10.00 C ATOM 755 CG GLN A 46 -0.628 -12.041 3.904 1.00 10.00 C ATOM 756 CD GLN A 46 0.007 -12.815 2.754 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.092 -13.375 2.854 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.651 -12.869 1.617 1.00 10.00 N ATOM 0 H GLN A 46 -2.541 -9.695 3.392 1.00 10.00 H new ATOM 0 HA GLN A 46 -1.134 -10.309 5.839 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.508 -10.158 2.850 1.00 10.00 H new ATOM 0 HB3 GLN A 46 0.781 -10.406 4.011 1.00 10.00 H new ATOM 0 HG2 GLN A 46 -0.285 -12.454 4.853 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.710 -12.168 3.874 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.555 -12.405 1.528 1.00 10.00 H new ATOM 0 HE22 GLN A 46 -0.258 -13.375 0.824 1.00 10.00 H new ATOM 767 N ILE A 47 -0.561 -7.389 4.405 1.00 10.00 N ATOM 768 CA ILE A 47 -0.106 -6.025 4.714 1.00 10.00 C ATOM 769 C ILE A 47 -0.756 -5.527 6.007 1.00 10.00 C ATOM 770 O ILE A 47 -0.076 -4.938 6.838 1.00 10.00 O ATOM 771 CB ILE A 47 -0.356 -5.085 3.515 1.00 10.00 C ATOM 772 CG1 ILE A 47 0.697 -5.413 2.436 1.00 10.00 C ATOM 773 CG2 ILE A 47 -0.267 -3.600 3.917 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.418 -4.744 1.092 1.00 10.00 C ATOM 0 H ILE A 47 -1.036 -7.462 3.505 1.00 10.00 H new ATOM 0 HA ILE A 47 0.971 -6.033 4.884 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.366 -5.244 3.137 1.00 10.00 H new ATOM 0 HG12 ILE A 47 1.679 -5.102 2.791 1.00 10.00 H new ATOM 0 HG13 ILE A 47 0.737 -6.493 2.294 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.449 -2.975 3.043 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -1.015 -3.384 4.680 1.00 10.00 H new ATOM 0 HG23 ILE A 47 0.726 -3.389 4.313 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.197 -5.018 0.381 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.550 -5.074 0.715 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.407 -3.662 1.220 1.00 10.00 H new ATOM 786 N SER A 48 -2.023 -5.868 6.253 1.00 10.00 N ATOM 787 CA SER A 48 -2.725 -5.578 7.520 1.00 10.00 C ATOM 788 C SER A 48 -2.126 -6.299 8.747 1.00 10.00 C ATOM 789 O SER A 48 -2.481 -5.985 9.884 1.00 10.00 O ATOM 790 CB SER A 48 -4.214 -5.937 7.398 1.00 10.00 C ATOM 791 OG SER A 48 -4.830 -5.250 6.319 1.00 10.00 O ATOM 0 H SER A 48 -2.604 -6.360 5.574 1.00 10.00 H new ATOM 0 HA SER A 48 -2.599 -4.509 7.690 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.319 -7.012 7.253 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.726 -5.689 8.328 1.00 10.00 H new ATOM 0 HG SER A 48 -4.490 -5.602 5.470 1.00 10.00 H new ATOM 797 N GLN A 49 -1.198 -7.240 8.532 1.00 10.00 N ATOM 798 CA GLN A 49 -0.473 -8.029 9.535 1.00 10.00 C ATOM 799 C GLN A 49 1.045 -7.720 9.565 1.00 10.00 C ATOM 800 O GLN A 49 1.760 -8.228 10.431 1.00 10.00 O ATOM 801 CB GLN A 49 -0.749 -9.514 9.237 1.00 10.00 C ATOM 802 CG GLN A 49 -2.182 -9.911 9.615 1.00 10.00 C ATOM 803 CD GLN A 49 -2.476 -11.363 9.248 1.00 10.00 C ATOM 804 OE1 GLN A 49 -2.211 -12.295 9.997 1.00 10.00 O ATOM 805 NE2 GLN A 49 -3.032 -11.611 8.081 1.00 10.00 N ATOM 0 H GLN A 49 -0.914 -7.487 7.584 1.00 10.00 H new ATOM 0 HA GLN A 49 -0.829 -7.765 10.531 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.585 -9.709 8.177 1.00 10.00 H new ATOM 0 HB3 GLN A 49 -0.042 -10.134 9.789 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.330 -9.768 10.685 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -2.889 -9.256 9.106 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -3.257 -10.842 7.450 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -3.238 -12.572 7.808 1.00 10.00 H new ATOM 814 N HIS A 50 1.527 -6.845 8.671 1.00 10.00 N ATOM 815 CA HIS A 50 2.919 -6.379 8.545 1.00 10.00 C ATOM 816 C HIS A 50 2.961 -4.858 8.258 1.00 10.00 C ATOM 817 O HIS A 50 3.812 -4.362 7.515 1.00 10.00 O ATOM 818 CB HIS A 50 3.627 -7.185 7.437 1.00 10.00 C ATOM 819 CG HIS A 50 3.679 -8.677 7.668 1.00 10.00 C ATOM 820 ND1 HIS A 50 4.295 -9.325 8.716 1.00 10.00 N ATOM 821 CD2 HIS A 50 3.145 -9.646 6.858 1.00 10.00 C ATOM 822 CE1 HIS A 50 4.127 -10.648 8.551 1.00 10.00 C ATOM 823 NE2 HIS A 50 3.431 -10.896 7.426 1.00 10.00 N ATOM 0 H HIS A 50 0.919 -6.416 7.973 1.00 10.00 H new ATOM 0 HA HIS A 50 3.446 -6.544 9.485 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.120 -6.996 6.491 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.646 -6.813 7.332 1.00 10.00 H new ATOM 0 HD2 HIS A 50 2.599 -9.476 5.942 1.00 10.00 H new ATOM 0 HE1 HIS A 50 4.498 -11.405 9.226 1.00 10.00 H new ATOM 0 HE2 HIS A 50 3.165 -11.810 7.060 1.00 10.00 H new ATOM 831 N GLN A 51 1.971 -4.117 8.764 1.00 10.00 N ATOM 832 CA GLN A 51 1.567 -2.808 8.269 1.00 10.00 C ATOM 833 C GLN A 51 2.626 -1.710 8.434 1.00 10.00 C ATOM 834 O GLN A 51 2.730 -0.828 7.581 1.00 10.00 O ATOM 835 CB GLN A 51 0.253 -2.488 9.001 1.00 10.00 C ATOM 836 CG GLN A 51 -0.491 -1.245 8.522 1.00 10.00 C ATOM 837 CD GLN A 51 -0.833 -1.259 7.035 1.00 10.00 C ATOM 838 OE1 GLN A 51 -1.916 -1.650 6.620 1.00 10.00 O ATOM 839 NE2 GLN A 51 0.064 -0.821 6.181 1.00 10.00 N ATOM 0 H GLN A 51 1.412 -4.428 9.558 1.00 10.00 H new ATOM 0 HA GLN A 51 1.435 -2.837 7.187 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.412 -3.346 8.904 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.470 -2.371 10.063 1.00 10.00 H new ATOM 0 HG2 GLN A 51 -1.413 -1.143 9.095 1.00 10.00 H new ATOM 0 HG3 GLN A 51 0.117 -0.366 8.736 1.00 10.00 H new ATOM 0 HE21 GLN A 51 0.970 -0.493 6.516 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -0.145 -0.809 5.183 1.00 10.00 H new ATOM 848 N GLU A 52 3.443 -1.782 9.484 1.00 10.00 N ATOM 849 CA GLU A 52 4.588 -0.891 9.698 1.00 10.00 C ATOM 850 C GLU A 52 5.789 -1.245 8.806 1.00 10.00 C ATOM 851 O GLU A 52 6.525 -0.354 8.383 1.00 10.00 O ATOM 852 CB GLU A 52 4.985 -0.845 11.188 1.00 10.00 C ATOM 853 CG GLU A 52 5.570 -2.130 11.801 1.00 10.00 C ATOM 854 CD GLU A 52 4.505 -3.212 12.068 1.00 10.00 C ATOM 855 OE1 GLU A 52 4.145 -3.953 11.123 1.00 10.00 O ATOM 856 OE2 GLU A 52 4.009 -3.312 13.218 1.00 10.00 O ATOM 0 H GLU A 52 3.327 -2.473 10.225 1.00 10.00 H new ATOM 0 HA GLU A 52 4.269 0.108 9.402 1.00 10.00 H new ATOM 0 HB2 GLU A 52 5.715 -0.046 11.318 1.00 10.00 H new ATOM 0 HB3 GLU A 52 4.102 -0.568 11.764 1.00 10.00 H new ATOM 0 HG2 GLU A 52 6.328 -2.533 11.130 1.00 10.00 H new ATOM 0 HG3 GLU A 52 6.071 -1.883 12.737 1.00 10.00 H new ATOM 863 N HIS A 53 5.986 -2.526 8.477 1.00 10.00 N ATOM 864 CA HIS A 53 7.028 -2.964 7.540 1.00 10.00 C ATOM 865 C HIS A 53 6.674 -2.572 6.098 1.00 10.00 C ATOM 866 O HIS A 53 7.545 -2.112 5.356 1.00 10.00 O ATOM 867 CB HIS A 53 7.255 -4.477 7.665 1.00 10.00 C ATOM 868 CG HIS A 53 7.716 -4.900 9.038 1.00 10.00 C ATOM 869 ND1 HIS A 53 8.997 -4.800 9.536 1.00 10.00 N ATOM 870 CD2 HIS A 53 6.942 -5.450 10.026 1.00 10.00 C ATOM 871 CE1 HIS A 53 8.998 -5.276 10.793 1.00 10.00 C ATOM 872 NE2 HIS A 53 7.763 -5.688 11.138 1.00 10.00 N ATOM 0 H HIS A 53 5.426 -3.291 8.854 1.00 10.00 H new ATOM 0 HA HIS A 53 7.958 -2.457 7.797 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.328 -4.998 7.424 1.00 10.00 H new ATOM 0 HB3 HIS A 53 7.996 -4.788 6.929 1.00 10.00 H new ATOM 0 HD2 HIS A 53 5.885 -5.663 9.960 1.00 10.00 H new ATOM 0 HE1 HIS A 53 9.865 -5.322 11.435 1.00 10.00 H new ATOM 0 HE2 HIS A 53 7.481 -6.093 12.031 1.00 10.00 H new ATOM 880 N PHE A 54 5.391 -2.662 5.720 1.00 10.00 N ATOM 881 CA PHE A 54 4.899 -2.120 4.452 1.00 10.00 C ATOM 882 C PHE A 54 5.134 -0.608 4.378 1.00 10.00 C ATOM 883 O PHE A 54 5.776 -0.151 3.437 1.00 10.00 O ATOM 884 CB PHE A 54 3.414 -2.450 4.247 1.00 10.00 C ATOM 885 CG PHE A 54 2.837 -1.814 2.990 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.179 -2.317 1.720 1.00 10.00 C ATOM 887 CD2 PHE A 54 2.013 -0.675 3.082 1.00 10.00 C ATOM 888 CE1 PHE A 54 2.689 -1.694 0.556 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.520 -0.057 1.918 1.00 10.00 C ATOM 890 CZ PHE A 54 1.856 -0.568 0.654 1.00 10.00 C ATOM 0 H PHE A 54 4.670 -3.111 6.284 1.00 10.00 H new ATOM 0 HA PHE A 54 5.461 -2.593 3.647 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.291 -3.532 4.191 1.00 10.00 H new ATOM 0 HB3 PHE A 54 2.848 -2.110 5.114 1.00 10.00 H new ATOM 0 HD1 PHE A 54 3.819 -3.183 1.638 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.758 -0.274 4.052 1.00 10.00 H new ATOM 0 HE1 PHE A 54 2.955 -2.084 -0.416 1.00 10.00 H new ATOM 0 HE2 PHE A 54 0.883 0.811 1.997 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.475 -0.096 -0.240 1.00 10.00 H new ATOM 900 N ILE A 55 4.686 0.162 5.380 1.00 10.00 N ATOM 901 CA ILE A 55 4.823 1.630 5.398 1.00 10.00 C ATOM 902 C ILE A 55 6.293 2.088 5.350 1.00 10.00 C ATOM 903 O ILE A 55 6.591 3.101 4.717 1.00 10.00 O ATOM 904 CB ILE A 55 4.017 2.245 6.556 1.00 10.00 C ATOM 905 CG1 ILE A 55 2.522 2.161 6.169 1.00 10.00 C ATOM 906 CG2 ILE A 55 4.409 3.700 6.880 1.00 10.00 C ATOM 907 CD1 ILE A 55 1.562 2.523 7.298 1.00 10.00 C ATOM 0 H ILE A 55 4.217 -0.214 6.204 1.00 10.00 H new ATOM 0 HA ILE A 55 4.385 2.017 4.478 1.00 10.00 H new ATOM 0 HB ILE A 55 4.233 1.683 7.465 1.00 10.00 H new ATOM 0 HG12 ILE A 55 2.339 2.826 5.325 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.302 1.148 5.831 1.00 10.00 H new ATOM 0 HG21 ILE A 55 3.799 4.066 7.706 1.00 10.00 H new ATOM 0 HG22 ILE A 55 5.461 3.739 7.161 1.00 10.00 H new ATOM 0 HG23 ILE A 55 4.244 4.325 6.003 1.00 10.00 H new ATOM 0 HD11 ILE A 55 0.535 2.438 6.943 1.00 10.00 H new ATOM 0 HD12 ILE A 55 1.713 1.843 8.136 1.00 10.00 H new ATOM 0 HD13 ILE A 55 1.751 3.546 7.622 1.00 10.00 H new ATOM 919 N GLN A 56 7.236 1.344 5.936 1.00 10.00 N ATOM 920 CA GLN A 56 8.671 1.632 5.791 1.00 10.00 C ATOM 921 C GLN A 56 9.183 1.393 4.357 1.00 10.00 C ATOM 922 O GLN A 56 9.881 2.250 3.818 1.00 10.00 O ATOM 923 CB GLN A 56 9.473 0.798 6.803 1.00 10.00 C ATOM 924 CG GLN A 56 9.357 1.379 8.220 1.00 10.00 C ATOM 925 CD GLN A 56 9.898 0.413 9.271 1.00 10.00 C ATOM 926 OE1 GLN A 56 11.054 0.458 9.672 1.00 10.00 O ATOM 927 NE2 GLN A 56 9.078 -0.498 9.748 1.00 10.00 N ATOM 0 H GLN A 56 7.032 0.532 6.519 1.00 10.00 H new ATOM 0 HA GLN A 56 8.816 2.693 5.997 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.111 -0.230 6.798 1.00 10.00 H new ATOM 0 HB3 GLN A 56 10.521 0.769 6.504 1.00 10.00 H new ATOM 0 HG2 GLN A 56 9.905 2.320 8.274 1.00 10.00 H new ATOM 0 HG3 GLN A 56 8.313 1.605 8.436 1.00 10.00 H new ATOM 0 HE21 GLN A 56 8.114 -0.540 9.417 1.00 10.00 H new ATOM 0 HE22 GLN A 56 9.406 -1.163 10.449 1.00 10.00 H new ATOM 936 N MET A 57 8.808 0.291 3.698 1.00 10.00 N ATOM 937 CA MET A 57 9.206 0.015 2.302 1.00 10.00 C ATOM 938 C MET A 57 8.553 0.988 1.303 1.00 10.00 C ATOM 939 O MET A 57 9.166 1.407 0.323 1.00 10.00 O ATOM 940 CB MET A 57 8.873 -1.438 1.942 1.00 10.00 C ATOM 941 CG MET A 57 9.741 -2.428 2.728 1.00 10.00 C ATOM 942 SD MET A 57 11.523 -2.343 2.392 1.00 10.00 S ATOM 943 CE MET A 57 12.121 -3.472 3.680 1.00 10.00 C ATOM 0 H MET A 57 8.222 -0.435 4.110 1.00 10.00 H new ATOM 0 HA MET A 57 10.283 0.167 2.230 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.821 -1.632 2.149 1.00 10.00 H new ATOM 0 HB3 MET A 57 9.022 -1.592 0.873 1.00 10.00 H new ATOM 0 HG2 MET A 57 9.581 -2.258 3.793 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.396 -3.439 2.511 1.00 10.00 H new ATOM 0 HE1 MET A 57 13.207 -3.544 3.625 1.00 10.00 H new ATOM 0 HE2 MET A 57 11.832 -3.092 4.660 1.00 10.00 H new ATOM 0 HE3 MET A 57 11.684 -4.459 3.530 1.00 10.00 H new ATOM 953 N LEU A 58 7.316 1.389 1.592 1.00 10.00 N ATOM 954 CA LEU A 58 6.531 2.455 0.977 1.00 10.00 C ATOM 955 C LEU A 58 7.181 3.849 1.118 1.00 10.00 C ATOM 956 O LEU A 58 7.149 4.640 0.174 1.00 10.00 O ATOM 957 CB LEU A 58 5.174 2.280 1.660 1.00 10.00 C ATOM 958 CG LEU A 58 4.019 3.242 1.427 1.00 10.00 C ATOM 959 CD1 LEU A 58 4.081 4.430 2.393 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.871 3.661 -0.033 1.00 10.00 C ATOM 0 H LEU A 58 6.789 0.930 2.335 1.00 10.00 H new ATOM 0 HA LEU A 58 6.450 2.390 -0.108 1.00 10.00 H new ATOM 0 HB2 LEU A 58 4.814 1.287 1.391 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.362 2.271 2.734 1.00 10.00 H new ATOM 0 HG LEU A 58 3.102 2.698 1.653 1.00 10.00 H new ATOM 0 HD11 LEU A 58 3.242 5.099 2.201 1.00 10.00 H new ATOM 0 HD12 LEU A 58 4.028 4.067 3.420 1.00 10.00 H new ATOM 0 HD13 LEU A 58 5.017 4.970 2.246 1.00 10.00 H new ATOM 0 HD21 LEU A 58 3.030 4.347 -0.131 1.00 10.00 H new ATOM 0 HD22 LEU A 58 4.784 4.157 -0.364 1.00 10.00 H new ATOM 0 HD23 LEU A 58 3.694 2.779 -0.648 1.00 10.00 H new