USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 318 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 50 THR OG1 : rot 180:sc= -0.847 USER MOD Set 1.2: A 53 GLN : amide:sc= 0.421 K(o=-0.43,f=-5.2!) USER MOD Single : A 19 THR OG1 : rot -30:sc= 0.0185 USER MOD Single : A 20 ASN : amide:sc= -0.136 K(o=-0.14,f=-1.2!) USER MOD Single : A 22 MET CE :methyl -153:sc= -0.562 (180deg=-2.42!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.274 X(o=-0.27,f=-0.0052) USER MOD Single : A 29 HIS : no HD1:sc= -5.63! C(o=-5.6!,f=-5.6!) USER MOD Single : A 32 HIS : no HD1:sc= -12.2! C(o=-12!,f=-14!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.199 USER MOD Single : A 40 LYS NZ :NH3+ -137:sc= -1.89! (180deg=-4.81!) USER MOD Single : A 41 LYS NZ :NH3+ -128:sc= 1.24 (180deg=-0.316) USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 46 GLN : amide:sc=-0.00081 X(o=-0.00081,f=0) USER MOD Single : A 47 THR OG1 : rot -160:sc= -0.188 USER MOD Single : A 48 ASN :FLIP amide:sc= 0.798 F(o=-0.64,f=0.8) USER MOD Single : A 55 ASN : amide:sc= 0.475 K(o=0.47,f=-0.62) USER MOD Single : A 56 ASN : amide:sc=-0.00781 K(o=-0.0078,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 19 2.948 2.413 -2.539 1.00 0.00 N ATOM 255 CA THR A 19 2.300 3.268 -1.553 1.00 0.00 C ATOM 256 C THR A 19 0.889 3.642 -1.991 1.00 0.00 C ATOM 257 O THR A 19 0.021 3.908 -1.161 1.00 0.00 O ATOM 258 CB THR A 19 3.108 4.556 -1.309 1.00 0.00 C ATOM 259 OG1 THR A 19 3.156 5.339 -2.507 1.00 0.00 O ATOM 260 CG2 THR A 19 4.522 4.230 -0.853 1.00 0.00 C ATOM 0 HA THR A 19 2.250 2.698 -0.625 1.00 0.00 H new ATOM 0 HB THR A 19 2.612 5.126 -0.523 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.111 4.747 -3.287 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.073 5.156 -0.687 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.483 3.660 0.075 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.025 3.641 -1.620 1.00 0.00 H new ATOM 268 N ASN A 20 0.666 3.660 -3.301 1.00 0.00 N ATOM 269 CA ASN A 20 -0.641 4.002 -3.850 1.00 0.00 C ATOM 270 C ASN A 20 -1.712 3.041 -3.343 1.00 0.00 C ATOM 271 O ASN A 20 -2.668 3.450 -2.685 1.00 0.00 O ATOM 272 CB ASN A 20 -0.598 3.975 -5.379 1.00 0.00 C ATOM 273 CG ASN A 20 -0.224 5.321 -5.970 1.00 0.00 C ATOM 274 OD1 ASN A 20 -0.595 6.369 -5.442 1.00 0.00 O ATOM 275 ND2 ASN A 20 0.515 5.297 -7.074 1.00 0.00 N ATOM 0 H ASN A 20 1.374 3.442 -4.002 1.00 0.00 H new ATOM 0 HA ASN A 20 -0.895 5.009 -3.518 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.122 3.225 -5.706 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.572 3.671 -5.762 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.797 6.171 -7.518 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.800 4.405 -7.478 1.00 0.00 H new ATOM 282 N VAL A 21 -1.544 1.759 -3.654 1.00 0.00 N ATOM 283 CA VAL A 21 -2.494 0.738 -3.230 1.00 0.00 C ATOM 284 C VAL A 21 -2.691 0.766 -1.718 1.00 0.00 C ATOM 285 O VAL A 21 -3.803 0.971 -1.231 1.00 0.00 O ATOM 286 CB VAL A 21 -2.032 -0.669 -3.651 1.00 0.00 C ATOM 287 CG1 VAL A 21 -3.004 -1.724 -3.145 1.00 0.00 C ATOM 288 CG2 VAL A 21 -1.883 -0.751 -5.162 1.00 0.00 C ATOM 0 H VAL A 21 -0.758 1.403 -4.198 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.441 0.962 -3.722 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.058 -0.862 -3.202 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.661 -2.712 -3.452 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.055 -1.680 -2.057 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.993 -1.537 -3.563 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.556 -1.752 -5.442 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.842 -0.538 -5.634 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.144 -0.022 -5.495 1.00 0.00 H new ATOM 298 N MET A 22 -1.605 0.558 -0.982 1.00 0.00 N ATOM 299 CA MET A 22 -1.658 0.561 0.476 1.00 0.00 C ATOM 300 C MET A 22 -2.370 1.808 0.991 1.00 0.00 C ATOM 301 O MET A 22 -3.236 1.724 1.863 1.00 0.00 O ATOM 302 CB MET A 22 -0.246 0.488 1.059 1.00 0.00 C ATOM 303 CG MET A 22 0.446 -0.842 0.812 1.00 0.00 C ATOM 304 SD MET A 22 1.852 -1.108 1.909 1.00 0.00 S ATOM 305 CE MET A 22 3.216 -0.768 0.799 1.00 0.00 C ATOM 0 H MET A 22 -0.678 0.385 -1.370 1.00 0.00 H new ATOM 0 HA MET A 22 -2.221 -0.316 0.796 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.357 1.287 0.629 1.00 0.00 H new ATOM 0 HB3 MET A 22 -0.296 0.668 2.133 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.272 -1.651 0.946 1.00 0.00 H new ATOM 0 HG3 MET A 22 0.785 -0.884 -0.223 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.097 -1.320 1.126 1.00 0.00 H new ATOM 0 HE2 MET A 22 2.949 -1.077 -0.211 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.433 0.300 0.806 1.00 0.00 H new ATOM 315 N ARG A 23 -2.000 2.963 0.448 1.00 0.00 N ATOM 316 CA ARG A 23 -2.603 4.226 0.854 1.00 0.00 C ATOM 317 C ARG A 23 -4.124 4.161 0.750 1.00 0.00 C ATOM 318 O ARG A 23 -4.831 4.306 1.748 1.00 0.00 O ATOM 319 CB ARG A 23 -2.070 5.371 -0.009 1.00 0.00 C ATOM 320 CG ARG A 23 -0.778 5.977 0.513 1.00 0.00 C ATOM 321 CD ARG A 23 -0.139 6.897 -0.516 1.00 0.00 C ATOM 322 NE ARG A 23 0.887 7.751 0.076 1.00 0.00 N ATOM 323 CZ ARG A 23 0.619 8.860 0.757 1.00 0.00 C ATOM 324 NH1 ARG A 23 -0.637 9.246 0.931 1.00 0.00 N ATOM 325 NH2 ARG A 23 1.608 9.583 1.266 1.00 0.00 N ATOM 0 H ARG A 23 -1.285 3.050 -0.274 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.335 4.410 1.894 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.906 5.005 -1.022 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.828 6.151 -0.071 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.980 6.536 1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.081 5.181 0.774 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.303 6.298 -1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.908 7.519 -0.974 1.00 0.00 H new ATOM 0 HE ARG A 23 1.864 7.481 -0.040 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.400 8.691 0.542 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.841 10.098 1.454 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.575 9.288 1.135 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.401 10.434 1.789 1.00 0.00 H new ATOM 339 N SER A 24 -4.620 3.944 -0.463 1.00 0.00 N ATOM 340 CA SER A 24 -6.057 3.865 -0.699 1.00 0.00 C ATOM 341 C SER A 24 -6.728 2.966 0.335 1.00 0.00 C ATOM 342 O SER A 24 -7.670 3.377 1.013 1.00 0.00 O ATOM 343 CB SER A 24 -6.336 3.337 -2.107 1.00 0.00 C ATOM 344 OG SER A 24 -7.599 3.778 -2.576 1.00 0.00 O ATOM 0 H SER A 24 -4.048 3.820 -1.298 1.00 0.00 H new ATOM 0 HA SER A 24 -6.471 4.869 -0.607 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.554 3.675 -2.787 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.306 2.247 -2.103 1.00 0.00 H new ATOM 0 HG SER A 24 -7.753 3.429 -3.479 1.00 0.00 H new ATOM 350 N TRP A 25 -6.237 1.737 0.450 1.00 0.00 N ATOM 351 CA TRP A 25 -6.788 0.779 1.401 1.00 0.00 C ATOM 352 C TRP A 25 -6.794 1.355 2.812 1.00 0.00 C ATOM 353 O TRP A 25 -7.837 1.412 3.466 1.00 0.00 O ATOM 354 CB TRP A 25 -5.983 -0.521 1.371 1.00 0.00 C ATOM 355 CG TRP A 25 -6.450 -1.532 2.374 1.00 0.00 C ATOM 356 CD1 TRP A 25 -7.394 -2.500 2.183 1.00 0.00 C ATOM 357 CD2 TRP A 25 -5.995 -1.673 3.725 1.00 0.00 C ATOM 358 NE1 TRP A 25 -7.554 -3.235 3.334 1.00 0.00 N ATOM 359 CE2 TRP A 25 -6.707 -2.748 4.294 1.00 0.00 C ATOM 360 CE3 TRP A 25 -5.056 -0.998 4.508 1.00 0.00 C ATOM 361 CZ2 TRP A 25 -6.507 -3.159 5.609 1.00 0.00 C ATOM 362 CZ3 TRP A 25 -4.859 -1.407 5.813 1.00 0.00 C ATOM 363 CH2 TRP A 25 -5.581 -2.480 6.353 1.00 0.00 C ATOM 0 H TRP A 25 -5.458 1.381 -0.104 1.00 0.00 H new ATOM 0 HA TRP A 25 -7.817 0.568 1.111 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.044 -0.955 0.373 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.933 -0.294 1.556 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.935 -2.664 1.263 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.199 -4.016 3.454 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -4.494 -0.171 4.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -7.063 -3.985 6.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -4.136 -0.891 6.428 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -5.403 -2.777 7.376 1.00 0.00 H new ATOM 374 N LEU A 26 -5.626 1.782 3.278 1.00 0.00 N ATOM 375 CA LEU A 26 -5.497 2.355 4.613 1.00 0.00 C ATOM 376 C LEU A 26 -6.570 3.412 4.858 1.00 0.00 C ATOM 377 O LEU A 26 -7.225 3.416 5.901 1.00 0.00 O ATOM 378 CB LEU A 26 -4.109 2.971 4.794 1.00 0.00 C ATOM 379 CG LEU A 26 -3.668 3.222 6.237 1.00 0.00 C ATOM 380 CD1 LEU A 26 -2.988 1.988 6.809 1.00 0.00 C ATOM 381 CD2 LEU A 26 -2.741 4.426 6.310 1.00 0.00 C ATOM 0 H LEU A 26 -4.754 1.742 2.751 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.629 1.553 5.339 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.378 2.315 4.321 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.082 3.919 4.257 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.554 3.434 6.836 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.681 2.185 7.836 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.683 1.149 6.793 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.111 1.744 6.209 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.438 4.589 7.344 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.858 4.243 5.697 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.262 5.309 5.941 1.00 0.00 H new ATOM 393 N PHE A 27 -6.746 4.305 3.890 1.00 0.00 N ATOM 394 CA PHE A 27 -7.740 5.366 4.000 1.00 0.00 C ATOM 395 C PHE A 27 -9.145 4.783 4.129 1.00 0.00 C ATOM 396 O PHE A 27 -9.933 5.220 4.968 1.00 0.00 O ATOM 397 CB PHE A 27 -7.669 6.288 2.781 1.00 0.00 C ATOM 398 CG PHE A 27 -6.381 7.054 2.684 1.00 0.00 C ATOM 399 CD1 PHE A 27 -5.903 7.774 3.767 1.00 0.00 C ATOM 400 CD2 PHE A 27 -5.647 7.055 1.508 1.00 0.00 C ATOM 401 CE1 PHE A 27 -4.718 8.480 3.681 1.00 0.00 C ATOM 402 CE2 PHE A 27 -4.461 7.758 1.417 1.00 0.00 C ATOM 403 CZ PHE A 27 -3.996 8.473 2.504 1.00 0.00 C ATOM 0 H PHE A 27 -6.213 4.315 3.020 1.00 0.00 H new ATOM 0 HA PHE A 27 -7.521 5.944 4.898 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.797 5.693 1.877 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -8.500 6.993 2.819 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.464 7.784 4.690 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.006 6.500 0.654 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.357 9.036 4.533 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.897 7.749 0.496 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.070 9.025 2.433 1.00 0.00 H new ATOM 413 N GLN A 28 -9.449 3.796 3.293 1.00 0.00 N ATOM 414 CA GLN A 28 -10.758 3.155 3.313 1.00 0.00 C ATOM 415 C GLN A 28 -11.050 2.557 4.685 1.00 0.00 C ATOM 416 O GLN A 28 -12.198 2.527 5.129 1.00 0.00 O ATOM 417 CB GLN A 28 -10.833 2.066 2.242 1.00 0.00 C ATOM 418 CG GLN A 28 -10.864 2.609 0.823 1.00 0.00 C ATOM 419 CD GLN A 28 -12.220 3.170 0.442 1.00 0.00 C ATOM 420 OE1 GLN A 28 -13.046 2.479 -0.155 1.00 0.00 O ATOM 421 NE2 GLN A 28 -12.457 4.430 0.787 1.00 0.00 N ATOM 0 H GLN A 28 -8.807 3.423 2.594 1.00 0.00 H new ATOM 0 HA GLN A 28 -11.510 3.915 3.101 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.975 1.403 2.350 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.725 1.463 2.411 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.110 3.390 0.720 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.596 1.814 0.128 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.744 4.966 1.281 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.352 4.862 0.558 1.00 0.00 H new ATOM 430 N HIS A 29 -10.004 2.080 5.352 1.00 0.00 N ATOM 431 CA HIS A 29 -10.148 1.482 6.675 1.00 0.00 C ATOM 432 C HIS A 29 -9.373 2.279 7.719 1.00 0.00 C ATOM 433 O HIS A 29 -8.851 1.716 8.682 1.00 0.00 O ATOM 434 CB HIS A 29 -9.662 0.033 6.658 1.00 0.00 C ATOM 435 CG HIS A 29 -9.943 -0.679 5.370 1.00 0.00 C ATOM 436 ND1 HIS A 29 -11.172 -1.224 5.065 1.00 0.00 N ATOM 437 CD2 HIS A 29 -9.146 -0.931 4.306 1.00 0.00 C ATOM 438 CE1 HIS A 29 -11.118 -1.783 3.869 1.00 0.00 C ATOM 439 NE2 HIS A 29 -9.899 -1.618 3.387 1.00 0.00 N ATOM 0 H HIS A 29 -9.047 2.096 4.998 1.00 0.00 H new ATOM 0 HA HIS A 29 -11.205 1.500 6.942 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -8.588 0.016 6.846 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.137 -0.510 7.475 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.110 -0.645 4.200 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.932 -2.289 3.370 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.571 -1.948 2.479 1.00 0.00 H new ATOM 448 N ILE A 30 -9.301 3.591 7.522 1.00 0.00 N ATOM 449 CA ILE A 30 -8.590 4.465 8.447 1.00 0.00 C ATOM 450 C ILE A 30 -8.941 4.135 9.894 1.00 0.00 C ATOM 451 O ILE A 30 -8.063 4.049 10.752 1.00 0.00 O ATOM 452 CB ILE A 30 -8.908 5.948 8.178 1.00 0.00 C ATOM 453 CG1 ILE A 30 -8.120 6.843 9.137 1.00 0.00 C ATOM 454 CG2 ILE A 30 -10.402 6.202 8.314 1.00 0.00 C ATOM 455 CD1 ILE A 30 -6.726 7.170 8.649 1.00 0.00 C ATOM 0 H ILE A 30 -9.727 4.072 6.730 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.525 4.296 8.286 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.610 6.190 7.158 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.670 7.772 9.290 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.051 6.350 10.107 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -10.611 7.254 8.121 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -10.943 5.587 7.595 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -10.724 5.947 9.324 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.226 7.807 9.378 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.159 6.248 8.523 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.788 7.691 7.694 1.00 0.00 H new ATOM 467 N GLY A 31 -10.231 3.951 10.157 1.00 0.00 N ATOM 468 CA GLY A 31 -10.675 3.631 11.501 1.00 0.00 C ATOM 469 C GLY A 31 -9.976 2.411 12.068 1.00 0.00 C ATOM 470 O GLY A 31 -9.530 2.419 13.216 1.00 0.00 O ATOM 0 H GLY A 31 -10.976 4.018 9.464 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.494 4.485 12.153 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.751 3.458 11.493 1.00 0.00 H new ATOM 474 N HIS A 32 -9.881 1.358 11.263 1.00 0.00 N ATOM 475 CA HIS A 32 -9.232 0.124 11.691 1.00 0.00 C ATOM 476 C HIS A 32 -8.272 -0.385 10.621 1.00 0.00 C ATOM 477 O HIS A 32 -8.603 -1.261 9.821 1.00 0.00 O ATOM 478 CB HIS A 32 -10.279 -0.946 12.004 1.00 0.00 C ATOM 479 CG HIS A 32 -9.690 -2.283 12.334 1.00 0.00 C ATOM 480 ND1 HIS A 32 -10.152 -3.463 11.792 1.00 0.00 N ATOM 481 CD2 HIS A 32 -8.668 -2.622 13.154 1.00 0.00 C ATOM 482 CE1 HIS A 32 -9.442 -4.471 12.266 1.00 0.00 C ATOM 483 NE2 HIS A 32 -8.534 -3.987 13.095 1.00 0.00 N ATOM 0 H HIS A 32 -10.245 1.334 10.311 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.661 0.338 12.594 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.890 -0.611 12.842 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.944 -1.053 11.147 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -8.069 -1.945 13.745 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.580 -5.513 12.018 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.846 -4.538 13.608 1.00 0.00 H new ATOM 492 N PRO A 33 -7.054 0.176 10.603 1.00 0.00 N ATOM 493 CA PRO A 33 -6.021 -0.206 9.635 1.00 0.00 C ATOM 494 C PRO A 33 -5.479 -1.608 9.889 1.00 0.00 C ATOM 495 O PRO A 33 -4.401 -1.773 10.461 1.00 0.00 O ATOM 496 CB PRO A 33 -4.924 0.840 9.856 1.00 0.00 C ATOM 497 CG PRO A 33 -5.112 1.294 11.263 1.00 0.00 C ATOM 498 CD PRO A 33 -6.591 1.226 11.526 1.00 0.00 C ATOM 0 HA PRO A 33 -6.406 -0.231 8.616 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.933 0.412 9.707 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.021 1.670 9.156 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.563 0.656 11.956 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.738 2.309 11.399 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.803 0.970 12.564 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.079 2.180 11.326 1.00 0.00 H new ATOM 506 N TYR A 34 -6.231 -2.615 9.459 1.00 0.00 N ATOM 507 CA TYR A 34 -5.826 -4.004 9.641 1.00 0.00 C ATOM 508 C TYR A 34 -6.099 -4.820 8.382 1.00 0.00 C ATOM 509 O TYR A 34 -7.242 -5.136 8.051 1.00 0.00 O ATOM 510 CB TYR A 34 -6.564 -4.619 10.831 1.00 0.00 C ATOM 511 CG TYR A 34 -5.987 -4.222 12.172 1.00 0.00 C ATOM 512 CD1 TYR A 34 -6.041 -2.906 12.611 1.00 0.00 C ATOM 513 CD2 TYR A 34 -5.389 -5.165 12.999 1.00 0.00 C ATOM 514 CE1 TYR A 34 -5.515 -2.539 13.835 1.00 0.00 C ATOM 515 CE2 TYR A 34 -4.861 -4.807 14.225 1.00 0.00 C ATOM 516 CZ TYR A 34 -4.927 -3.493 14.638 1.00 0.00 C ATOM 517 OH TYR A 34 -4.402 -3.132 15.858 1.00 0.00 O ATOM 0 H TYR A 34 -7.125 -2.495 8.982 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.754 -4.021 9.838 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.611 -4.320 10.792 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.539 -5.705 10.741 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.502 -2.156 11.985 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -5.336 -6.195 12.678 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.564 -1.510 14.161 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.399 -5.552 14.856 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.026 -3.922 16.299 1.00 0.00 H new ATOM 527 N PRO A 35 -5.024 -5.172 7.661 1.00 0.00 N ATOM 528 CA PRO A 35 -5.120 -5.958 6.427 1.00 0.00 C ATOM 529 C PRO A 35 -5.538 -7.401 6.690 1.00 0.00 C ATOM 530 O PRO A 35 -5.053 -8.038 7.626 1.00 0.00 O ATOM 531 CB PRO A 35 -3.698 -5.907 5.863 1.00 0.00 C ATOM 532 CG PRO A 35 -2.827 -5.678 7.050 1.00 0.00 C ATOM 533 CD PRO A 35 -3.631 -4.830 7.996 1.00 0.00 C ATOM 0 HA PRO A 35 -5.876 -5.562 5.749 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.440 -6.837 5.356 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -3.590 -5.105 5.133 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -2.546 -6.623 7.516 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -1.903 -5.175 6.765 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -3.400 -5.059 9.036 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.432 -3.768 7.852 1.00 0.00 H new ATOM 541 N THR A 36 -6.440 -7.912 5.858 1.00 0.00 N ATOM 542 CA THR A 36 -6.923 -9.279 6.001 1.00 0.00 C ATOM 543 C THR A 36 -5.981 -10.269 5.326 1.00 0.00 C ATOM 544 O THR A 36 -5.392 -9.969 4.287 1.00 0.00 O ATOM 545 CB THR A 36 -8.334 -9.442 5.403 1.00 0.00 C ATOM 546 OG1 THR A 36 -8.313 -9.125 4.007 1.00 0.00 O ATOM 547 CG2 THR A 36 -9.331 -8.542 6.117 1.00 0.00 C ATOM 0 H THR A 36 -6.851 -7.399 5.078 1.00 0.00 H new ATOM 0 HA THR A 36 -6.962 -9.490 7.070 1.00 0.00 H new ATOM 0 HB THR A 36 -8.644 -10.479 5.536 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.213 -9.233 3.634 1.00 0.00 H new ATOM 0 HG21 THR A 36 -10.320 -8.674 5.678 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.366 -8.804 7.174 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.023 -7.502 6.011 1.00 0.00 H new ATOM 555 N GLU A 37 -5.842 -11.449 5.923 1.00 0.00 N ATOM 556 CA GLU A 37 -4.970 -12.482 5.377 1.00 0.00 C ATOM 557 C GLU A 37 -4.964 -12.440 3.852 1.00 0.00 C ATOM 558 O GLU A 37 -3.950 -12.730 3.217 1.00 0.00 O ATOM 559 CB GLU A 37 -5.417 -13.864 5.859 1.00 0.00 C ATOM 560 CG GLU A 37 -5.210 -14.086 7.347 1.00 0.00 C ATOM 561 CD GLU A 37 -6.386 -13.609 8.178 1.00 0.00 C ATOM 562 OE1 GLU A 37 -7.540 -13.827 7.754 1.00 0.00 O ATOM 563 OE2 GLU A 37 -6.151 -13.016 9.252 1.00 0.00 O ATOM 0 H GLU A 37 -6.322 -11.713 6.784 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.957 -12.291 5.731 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -6.473 -13.997 5.624 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.869 -14.627 5.307 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.046 -15.147 7.533 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.308 -13.563 7.666 1.00 0.00 H new ATOM 570 N ASP A 38 -6.103 -12.077 3.272 1.00 0.00 N ATOM 571 CA ASP A 38 -6.230 -11.997 1.821 1.00 0.00 C ATOM 572 C ASP A 38 -5.614 -10.705 1.293 1.00 0.00 C ATOM 573 O ASP A 38 -4.760 -10.730 0.408 1.00 0.00 O ATOM 574 CB ASP A 38 -7.701 -12.080 1.411 1.00 0.00 C ATOM 575 CG ASP A 38 -8.462 -13.131 2.196 1.00 0.00 C ATOM 576 OD1 ASP A 38 -8.462 -14.304 1.769 1.00 0.00 O ATOM 577 OD2 ASP A 38 -9.057 -12.780 3.236 1.00 0.00 O ATOM 0 H ASP A 38 -6.951 -11.834 3.784 1.00 0.00 H new ATOM 0 HA ASP A 38 -5.692 -12.840 1.386 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -8.172 -11.108 1.559 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -7.766 -12.307 0.347 1.00 0.00 H new ATOM 582 N GLU A 39 -6.055 -9.577 1.842 1.00 0.00 N ATOM 583 CA GLU A 39 -5.548 -8.275 1.424 1.00 0.00 C ATOM 584 C GLU A 39 -4.027 -8.294 1.311 1.00 0.00 C ATOM 585 O GLU A 39 -3.453 -7.711 0.391 1.00 0.00 O ATOM 586 CB GLU A 39 -5.984 -7.192 2.413 1.00 0.00 C ATOM 587 CG GLU A 39 -7.423 -6.741 2.227 1.00 0.00 C ATOM 588 CD GLU A 39 -7.563 -5.656 1.177 1.00 0.00 C ATOM 589 OE1 GLU A 39 -6.607 -4.871 1.005 1.00 0.00 O ATOM 590 OE2 GLU A 39 -8.628 -5.591 0.529 1.00 0.00 O ATOM 0 H GLU A 39 -6.762 -9.539 2.577 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.965 -8.049 0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.858 -7.567 3.429 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.325 -6.330 2.308 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.034 -7.597 1.943 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.811 -6.374 3.177 1.00 0.00 H new ATOM 597 N LYS A 40 -3.378 -8.969 2.255 1.00 0.00 N ATOM 598 CA LYS A 40 -1.923 -9.066 2.263 1.00 0.00 C ATOM 599 C LYS A 40 -1.418 -9.770 1.008 1.00 0.00 C ATOM 600 O LYS A 40 -0.428 -9.354 0.406 1.00 0.00 O ATOM 601 CB LYS A 40 -1.449 -9.819 3.509 1.00 0.00 C ATOM 602 CG LYS A 40 -2.262 -9.507 4.754 1.00 0.00 C ATOM 603 CD LYS A 40 -1.416 -9.610 6.012 1.00 0.00 C ATOM 604 CE LYS A 40 -2.249 -10.044 7.209 1.00 0.00 C ATOM 605 NZ LYS A 40 -2.423 -11.522 7.256 1.00 0.00 N ATOM 0 H LYS A 40 -3.837 -9.457 3.024 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.516 -8.055 2.280 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.494 -10.891 3.315 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.404 -9.573 3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.678 -8.503 4.676 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.103 -10.197 4.823 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.608 -10.324 5.851 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.952 -8.646 6.220 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.769 -9.705 8.127 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.227 -9.564 7.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.409 -11.748 7.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.193 -11.928 6.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.789 -11.923 7.976 1.00 0.00 H new ATOM 619 N LYS A 41 -2.104 -10.839 0.617 1.00 0.00 N ATOM 620 CA LYS A 41 -1.727 -11.600 -0.568 1.00 0.00 C ATOM 621 C LYS A 41 -2.089 -10.840 -1.840 1.00 0.00 C ATOM 622 O LYS A 41 -1.247 -10.642 -2.715 1.00 0.00 O ATOM 623 CB LYS A 41 -2.417 -12.966 -0.563 1.00 0.00 C ATOM 624 CG LYS A 41 -1.879 -13.915 0.494 1.00 0.00 C ATOM 625 CD LYS A 41 -2.914 -14.955 0.888 1.00 0.00 C ATOM 626 CE LYS A 41 -2.429 -15.811 2.049 1.00 0.00 C ATOM 627 NZ LYS A 41 -2.782 -15.212 3.365 1.00 0.00 N ATOM 0 H LYS A 41 -2.925 -11.198 1.104 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.647 -11.746 -0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.485 -12.823 -0.401 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.302 -13.426 -1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.986 -14.414 0.116 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.578 -13.348 1.375 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.844 -14.458 1.164 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.135 -15.592 0.032 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.867 -16.806 1.974 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.348 -15.933 1.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.930 -15.150 3.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.172 -14.259 3.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.491 -15.808 3.839 1.00 0.00 H new ATOM 641 N GLN A 42 -3.346 -10.417 -1.934 1.00 0.00 N ATOM 642 CA GLN A 42 -3.818 -9.679 -3.099 1.00 0.00 C ATOM 643 C GLN A 42 -2.973 -8.430 -3.331 1.00 0.00 C ATOM 644 O GLN A 42 -2.502 -8.186 -4.442 1.00 0.00 O ATOM 645 CB GLN A 42 -5.287 -9.290 -2.922 1.00 0.00 C ATOM 646 CG GLN A 42 -6.227 -10.482 -2.849 1.00 0.00 C ATOM 647 CD GLN A 42 -7.678 -10.095 -3.059 1.00 0.00 C ATOM 648 OE1 GLN A 42 -8.014 -8.912 -3.118 1.00 0.00 O ATOM 649 NE2 GLN A 42 -8.546 -11.093 -3.173 1.00 0.00 N ATOM 0 H GLN A 42 -4.055 -10.573 -1.218 1.00 0.00 H new ATOM 0 HA GLN A 42 -3.724 -10.326 -3.971 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -5.391 -8.700 -2.012 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -5.588 -8.651 -3.752 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -5.938 -11.215 -3.602 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.121 -10.965 -1.878 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -8.223 -12.059 -3.118 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -9.536 -10.894 -3.316 1.00 0.00 H new ATOM 658 N ILE A 43 -2.786 -7.644 -2.276 1.00 0.00 N ATOM 659 CA ILE A 43 -1.998 -6.422 -2.366 1.00 0.00 C ATOM 660 C ILE A 43 -0.587 -6.713 -2.863 1.00 0.00 C ATOM 661 O ILE A 43 -0.154 -6.176 -3.883 1.00 0.00 O ATOM 662 CB ILE A 43 -1.913 -5.706 -1.005 1.00 0.00 C ATOM 663 CG1 ILE A 43 -3.292 -5.190 -0.588 1.00 0.00 C ATOM 664 CG2 ILE A 43 -0.911 -4.563 -1.069 1.00 0.00 C ATOM 665 CD1 ILE A 43 -3.390 -4.847 0.882 1.00 0.00 C ATOM 0 H ILE A 43 -3.169 -7.832 -1.350 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.505 -5.772 -3.079 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.572 -6.421 -0.256 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -3.533 -4.304 -1.176 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -4.041 -5.945 -0.827 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.862 -4.067 -0.100 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.073 -4.956 -1.325 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.225 -3.846 -1.828 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.395 -4.488 1.106 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.181 -5.736 1.478 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.665 -4.070 1.123 1.00 0.00 H new ATOM 677 N ALA A 44 0.126 -7.568 -2.137 1.00 0.00 N ATOM 678 CA ALA A 44 1.488 -7.934 -2.507 1.00 0.00 C ATOM 679 C ALA A 44 1.649 -7.989 -4.022 1.00 0.00 C ATOM 680 O ALA A 44 2.694 -7.621 -4.559 1.00 0.00 O ATOM 681 CB ALA A 44 1.862 -9.271 -1.885 1.00 0.00 C ATOM 0 H ALA A 44 -0.217 -8.020 -1.289 1.00 0.00 H new ATOM 0 HA ALA A 44 2.161 -7.167 -2.124 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.881 -9.532 -2.169 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.795 -9.199 -0.799 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.178 -10.042 -2.240 1.00 0.00 H new ATOM 687 N ALA A 45 0.609 -8.452 -4.707 1.00 0.00 N ATOM 688 CA ALA A 45 0.635 -8.554 -6.161 1.00 0.00 C ATOM 689 C ALA A 45 0.503 -7.181 -6.810 1.00 0.00 C ATOM 690 O ALA A 45 1.274 -6.830 -7.703 1.00 0.00 O ATOM 691 CB ALA A 45 -0.473 -9.477 -6.645 1.00 0.00 C ATOM 0 H ALA A 45 -0.263 -8.763 -4.278 1.00 0.00 H new ATOM 0 HA ALA A 45 1.597 -8.974 -6.454 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.442 -9.544 -7.732 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.333 -10.469 -6.216 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.439 -9.080 -6.334 1.00 0.00 H new ATOM 697 N GLN A 46 -0.479 -6.408 -6.356 1.00 0.00 N ATOM 698 CA GLN A 46 -0.712 -5.074 -6.895 1.00 0.00 C ATOM 699 C GLN A 46 0.495 -4.172 -6.656 1.00 0.00 C ATOM 700 O GLN A 46 0.856 -3.360 -7.508 1.00 0.00 O ATOM 701 CB GLN A 46 -1.959 -4.455 -6.262 1.00 0.00 C ATOM 702 CG GLN A 46 -3.222 -5.273 -6.482 1.00 0.00 C ATOM 703 CD GLN A 46 -3.957 -4.881 -7.749 1.00 0.00 C ATOM 704 OE1 GLN A 46 -3.957 -5.620 -8.734 1.00 0.00 O ATOM 705 NE2 GLN A 46 -4.589 -3.713 -7.731 1.00 0.00 N ATOM 0 H GLN A 46 -1.125 -6.683 -5.617 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.867 -5.166 -7.970 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.793 -4.339 -5.191 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.107 -3.456 -6.672 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -2.962 -6.330 -6.530 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -3.886 -5.146 -5.627 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.563 -3.132 -6.893 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -5.100 -3.397 -8.555 1.00 0.00 H new ATOM 714 N THR A 47 1.115 -4.319 -5.489 1.00 0.00 N ATOM 715 CA THR A 47 2.280 -3.517 -5.136 1.00 0.00 C ATOM 716 C THR A 47 3.574 -4.255 -5.458 1.00 0.00 C ATOM 717 O THR A 47 4.651 -3.661 -5.475 1.00 0.00 O ATOM 718 CB THR A 47 2.273 -3.144 -3.642 1.00 0.00 C ATOM 719 OG1 THR A 47 2.331 -4.330 -2.841 1.00 0.00 O ATOM 720 CG2 THR A 47 1.027 -2.347 -3.288 1.00 0.00 C ATOM 0 H THR A 47 0.830 -4.986 -4.772 1.00 0.00 H new ATOM 0 HA THR A 47 2.228 -2.605 -5.731 1.00 0.00 H new ATOM 0 HB THR A 47 3.148 -2.526 -3.441 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.013 -4.129 -1.936 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.045 -2.095 -2.228 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.001 -1.431 -3.878 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.140 -2.943 -3.504 1.00 0.00 H new ATOM 728 N ASN A 48 3.460 -5.555 -5.715 1.00 0.00 N ATOM 729 CA ASN A 48 4.622 -6.374 -6.037 1.00 0.00 C ATOM 730 C ASN A 48 5.557 -6.489 -4.837 1.00 0.00 C ATOM 731 O ASN A 48 6.771 -6.632 -4.992 1.00 0.00 O ATOM 732 CB ASN A 48 5.376 -5.782 -7.230 1.00 0.00 C ATOM 733 CG ASN A 48 6.238 -6.809 -7.937 1.00 0.00 C ATOM 734 OD1 ASN A 48 5.806 -7.230 -9.120 1.00 0.00 O flip ATOM 735 ND2 ASN A 48 7.280 -7.219 -7.426 1.00 0.00 N flip ATOM 0 H ASN A 48 2.575 -6.062 -5.706 1.00 0.00 H new ATOM 0 HA ASN A 48 4.270 -7.372 -6.298 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.660 -5.364 -7.938 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.003 -4.959 -6.888 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.574 -6.868 -6.515 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.850 -7.910 -7.914 1.00 0.00 H new ATOM 742 N LEU A 49 4.984 -6.426 -3.640 1.00 0.00 N ATOM 743 CA LEU A 49 5.766 -6.523 -2.412 1.00 0.00 C ATOM 744 C LEU A 49 5.525 -7.860 -1.718 1.00 0.00 C ATOM 745 O LEU A 49 4.524 -8.532 -1.969 1.00 0.00 O ATOM 746 CB LEU A 49 5.411 -5.374 -1.466 1.00 0.00 C ATOM 747 CG LEU A 49 5.376 -3.978 -2.090 1.00 0.00 C ATOM 748 CD1 LEU A 49 4.808 -2.968 -1.106 1.00 0.00 C ATOM 749 CD2 LEU A 49 6.768 -3.561 -2.541 1.00 0.00 C ATOM 0 H LEU A 49 3.981 -6.308 -3.494 1.00 0.00 H new ATOM 0 HA LEU A 49 6.821 -6.456 -2.676 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.434 -5.579 -1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.132 -5.367 -0.648 1.00 0.00 H new ATOM 0 HG LEU A 49 4.726 -4.008 -2.964 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.791 -1.981 -1.567 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.794 -3.258 -0.832 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.432 -2.940 -0.212 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.724 -2.565 -2.983 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.440 -3.548 -1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.138 -4.270 -3.281 1.00 0.00 H new ATOM 761 N THR A 50 6.449 -8.241 -0.841 1.00 0.00 N ATOM 762 CA THR A 50 6.337 -9.496 -0.110 1.00 0.00 C ATOM 763 C THR A 50 5.521 -9.319 1.165 1.00 0.00 C ATOM 764 O THR A 50 5.568 -8.267 1.804 1.00 0.00 O ATOM 765 CB THR A 50 7.724 -10.058 0.256 1.00 0.00 C ATOM 766 OG1 THR A 50 8.495 -9.059 0.932 1.00 0.00 O ATOM 767 CG2 THR A 50 8.465 -10.523 -0.988 1.00 0.00 C ATOM 0 H THR A 50 7.283 -7.697 -0.620 1.00 0.00 H new ATOM 0 HA THR A 50 5.829 -10.201 -0.768 1.00 0.00 H new ATOM 0 HB THR A 50 7.582 -10.914 0.916 1.00 0.00 H new ATOM 0 HG1 THR A 50 9.374 -9.425 1.162 1.00 0.00 H new ATOM 0 HG21 THR A 50 9.441 -10.916 -0.704 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.889 -11.305 -1.483 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.596 -9.682 -1.669 1.00 0.00 H new ATOM 775 N LEU A 51 4.773 -10.354 1.532 1.00 0.00 N ATOM 776 CA LEU A 51 3.946 -10.313 2.733 1.00 0.00 C ATOM 777 C LEU A 51 4.637 -9.531 3.844 1.00 0.00 C ATOM 778 O LEU A 51 3.994 -8.792 4.591 1.00 0.00 O ATOM 779 CB LEU A 51 3.634 -11.733 3.210 1.00 0.00 C ATOM 780 CG LEU A 51 2.364 -12.368 2.644 1.00 0.00 C ATOM 781 CD1 LEU A 51 1.129 -11.654 3.172 1.00 0.00 C ATOM 782 CD2 LEU A 51 2.387 -12.343 1.123 1.00 0.00 C ATOM 0 H LEU A 51 4.722 -11.232 1.015 1.00 0.00 H new ATOM 0 HA LEU A 51 3.013 -9.807 2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.479 -12.373 2.958 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.556 -11.721 4.297 1.00 0.00 H new ATOM 0 HG LEU A 51 2.325 -13.407 2.970 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.235 -12.120 2.758 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.105 -11.725 4.259 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.161 -10.605 2.877 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.475 -12.799 0.738 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.451 -11.311 0.777 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.252 -12.901 0.763 1.00 0.00 H new ATOM 794 N LEU A 52 5.951 -9.696 3.947 1.00 0.00 N ATOM 795 CA LEU A 52 6.732 -9.004 4.967 1.00 0.00 C ATOM 796 C LEU A 52 6.719 -7.497 4.732 1.00 0.00 C ATOM 797 O LEU A 52 6.424 -6.720 5.639 1.00 0.00 O ATOM 798 CB LEU A 52 8.172 -9.519 4.972 1.00 0.00 C ATOM 799 CG LEU A 52 8.949 -9.326 6.274 1.00 0.00 C ATOM 800 CD1 LEU A 52 8.580 -10.405 7.281 1.00 0.00 C ATOM 801 CD2 LEU A 52 10.448 -9.334 6.008 1.00 0.00 C ATOM 0 H LEU A 52 6.498 -10.303 3.337 1.00 0.00 H new ATOM 0 HA LEU A 52 6.278 -9.206 5.937 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.157 -10.583 4.736 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.717 -9.022 4.170 1.00 0.00 H new ATOM 0 HG LEU A 52 8.680 -8.357 6.694 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.143 -10.251 8.202 1.00 0.00 H new ATOM 0 HD12 LEU A 52 7.513 -10.353 7.495 1.00 0.00 H new ATOM 0 HD13 LEU A 52 8.820 -11.385 6.868 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.985 -9.195 6.946 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.734 -10.288 5.564 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.700 -8.525 5.323 1.00 0.00 H new ATOM 813 N GLN A 53 7.040 -7.091 3.507 1.00 0.00 N ATOM 814 CA GLN A 53 7.064 -5.677 3.153 1.00 0.00 C ATOM 815 C GLN A 53 5.700 -5.035 3.382 1.00 0.00 C ATOM 816 O GLN A 53 5.571 -4.083 4.152 1.00 0.00 O ATOM 817 CB GLN A 53 7.484 -5.503 1.692 1.00 0.00 C ATOM 818 CG GLN A 53 8.913 -5.941 1.413 1.00 0.00 C ATOM 819 CD GLN A 53 9.309 -5.749 -0.037 1.00 0.00 C ATOM 820 OE1 GLN A 53 8.914 -6.524 -0.909 1.00 0.00 O ATOM 821 NE2 GLN A 53 10.095 -4.712 -0.304 1.00 0.00 N ATOM 0 H GLN A 53 7.287 -7.721 2.744 1.00 0.00 H new ATOM 0 HA GLN A 53 7.791 -5.180 3.795 1.00 0.00 H new ATOM 0 HB2 GLN A 53 6.807 -6.075 1.058 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.373 -4.455 1.413 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.593 -5.375 2.049 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.026 -6.992 1.681 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.399 -4.095 0.449 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.395 -4.533 -1.262 1.00 0.00 H new ATOM 830 N VAL A 54 4.682 -5.563 2.709 1.00 0.00 N ATOM 831 CA VAL A 54 3.327 -5.042 2.839 1.00 0.00 C ATOM 832 C VAL A 54 2.948 -4.858 4.304 1.00 0.00 C ATOM 833 O VAL A 54 2.289 -3.885 4.668 1.00 0.00 O ATOM 834 CB VAL A 54 2.300 -5.973 2.168 1.00 0.00 C ATOM 835 CG1 VAL A 54 0.884 -5.486 2.432 1.00 0.00 C ATOM 836 CG2 VAL A 54 2.569 -6.073 0.674 1.00 0.00 C ATOM 0 H VAL A 54 4.771 -6.352 2.068 1.00 0.00 H new ATOM 0 HA VAL A 54 3.311 -4.074 2.337 1.00 0.00 H new ATOM 0 HB VAL A 54 2.402 -6.969 2.600 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.173 -6.157 1.950 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.699 -5.472 3.506 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.764 -4.480 2.030 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.834 -6.735 0.215 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.496 -5.083 0.224 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.570 -6.473 0.510 1.00 0.00 H new ATOM 846 N ASN A 55 3.370 -5.799 5.142 1.00 0.00 N ATOM 847 CA ASN A 55 3.075 -5.741 6.569 1.00 0.00 C ATOM 848 C ASN A 55 3.846 -4.607 7.238 1.00 0.00 C ATOM 849 O ASN A 55 3.257 -3.723 7.858 1.00 0.00 O ATOM 850 CB ASN A 55 3.422 -7.073 7.237 1.00 0.00 C ATOM 851 CG ASN A 55 2.256 -8.043 7.233 1.00 0.00 C ATOM 852 OD1 ASN A 55 1.185 -7.745 7.762 1.00 0.00 O ATOM 853 ND2 ASN A 55 2.461 -9.211 6.635 1.00 0.00 N ATOM 0 H ASN A 55 3.918 -6.611 4.857 1.00 0.00 H new ATOM 0 HA ASN A 55 2.008 -5.550 6.687 1.00 0.00 H new ATOM 0 HB2 ASN A 55 4.269 -7.525 6.721 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.735 -6.890 8.265 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.714 -9.905 6.601 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.366 -9.414 6.210 1.00 0.00 H new ATOM 860 N ASN A 56 5.169 -4.641 7.108 1.00 0.00 N ATOM 861 CA ASN A 56 6.021 -3.616 7.700 1.00 0.00 C ATOM 862 C ASN A 56 5.488 -2.221 7.391 1.00 0.00 C ATOM 863 O ASN A 56 5.316 -1.398 8.291 1.00 0.00 O ATOM 864 CB ASN A 56 7.454 -3.754 7.182 1.00 0.00 C ATOM 865 CG ASN A 56 8.185 -4.926 7.807 1.00 0.00 C ATOM 866 OD1 ASN A 56 8.006 -5.225 8.988 1.00 0.00 O ATOM 867 ND2 ASN A 56 9.014 -5.597 7.015 1.00 0.00 N ATOM 0 H ASN A 56 5.673 -5.367 6.599 1.00 0.00 H new ATOM 0 HA ASN A 56 6.018 -3.755 8.781 1.00 0.00 H new ATOM 0 HB2 ASN A 56 7.436 -3.877 6.099 1.00 0.00 H new ATOM 0 HB3 ASN A 56 8.002 -2.835 7.389 1.00 0.00 H new ATOM 0 HD21 ASN A 56 9.533 -6.396 7.380 1.00 0.00 H new ATOM 0 HD22 ASN A 56 9.131 -5.314 6.042 1.00 0.00 H new ATOM 874 N TRP A 57 5.229 -1.961 6.115 1.00 0.00 N ATOM 875 CA TRP A 57 4.715 -0.665 5.687 1.00 0.00 C ATOM 876 C TRP A 57 3.464 -0.289 6.473 1.00 0.00 C ATOM 877 O TRP A 57 3.379 0.800 7.040 1.00 0.00 O ATOM 878 CB TRP A 57 4.405 -0.685 4.190 1.00 0.00 C ATOM 879 CG TRP A 57 4.060 0.664 3.637 1.00 0.00 C ATOM 880 CD1 TRP A 57 4.900 1.524 2.988 1.00 0.00 C ATOM 881 CD2 TRP A 57 2.783 1.309 3.685 1.00 0.00 C ATOM 882 NE1 TRP A 57 4.222 2.664 2.631 1.00 0.00 N ATOM 883 CE2 TRP A 57 2.921 2.557 3.046 1.00 0.00 C ATOM 884 CE3 TRP A 57 1.535 0.954 4.204 1.00 0.00 C ATOM 885 CZ2 TRP A 57 1.860 3.448 2.915 1.00 0.00 C ATOM 886 CZ3 TRP A 57 0.482 1.839 4.074 1.00 0.00 C ATOM 887 CH2 TRP A 57 0.649 3.074 3.433 1.00 0.00 C ATOM 0 H TRP A 57 5.366 -2.631 5.358 1.00 0.00 H new ATOM 0 HA TRP A 57 5.482 0.084 5.882 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.267 -1.080 3.653 1.00 0.00 H new ATOM 0 HB3 TRP A 57 3.575 -1.368 4.007 1.00 0.00 H new ATOM 0 HD1 TRP A 57 5.944 1.335 2.785 1.00 0.00 H new ATOM 0 HE1 TRP A 57 4.623 3.461 2.137 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.396 0.004 4.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 1.987 4.401 2.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -0.486 1.575 4.473 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -0.194 3.744 3.346 1.00 0.00 H new