USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 402 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 MET CE :methyl -152:sc= -1.15 (180deg=-1.34) USER MOD Set 1.2: A 40 CYS SG : rot -38:sc= -0.918 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot -12:sc= -1.71 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -92:sc= 1.16 USER MOD Single : A 24 GLN : amide:sc=-0.00283 K(o=-0.0028,f=-0.53) USER MOD Single : A 26 GLN : amide:sc= -1.19 K(o=-1.2,f=-2.3!) USER MOD Single : A 27 THR OG1 : rot 67:sc= 1.23 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.352 K(o=-0.35,f=-3.8!) USER MOD Single : A 53 SER OG : rot -40:sc= -0.405 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 -5.423 11.112 -0.852 1.00 0.00 N ATOM 16 CA VAL A 2 -5.978 9.895 -0.277 1.00 0.00 C ATOM 17 C VAL A 2 -4.882 8.881 0.030 1.00 0.00 C ATOM 18 O VAL A 2 -4.208 8.390 -0.874 1.00 0.00 O ATOM 19 CB VAL A 2 -7.010 9.243 -1.219 1.00 0.00 C ATOM 20 CG1 VAL A 2 -7.681 8.058 -0.540 1.00 0.00 C ATOM 21 CG2 VAL A 2 -8.045 10.263 -1.669 1.00 0.00 C ATOM 0 HA VAL A 2 -6.474 10.185 0.649 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.486 8.878 -2.102 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.406 7.611 -1.221 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.928 7.316 -0.274 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.191 8.396 0.362 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.764 9.783 -2.333 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.565 10.662 -0.798 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.548 11.076 -2.199 1.00 0.00 H new ATOM 31 N MET A 3 -4.712 8.569 1.311 1.00 0.00 N ATOM 32 CA MET A 3 -3.701 7.608 1.733 1.00 0.00 C ATOM 33 C MET A 3 -4.196 6.183 1.516 1.00 0.00 C ATOM 34 O MET A 3 -5.398 5.949 1.385 1.00 0.00 O ATOM 35 CB MET A 3 -3.347 7.821 3.204 1.00 0.00 C ATOM 36 CG MET A 3 -2.702 9.169 3.484 1.00 0.00 C ATOM 37 SD MET A 3 -2.237 9.370 5.214 1.00 0.00 S ATOM 38 CE MET A 3 -1.232 10.850 5.126 1.00 0.00 C ATOM 0 H MET A 3 -5.261 8.967 2.073 1.00 0.00 H new ATOM 0 HA MET A 3 -2.807 7.763 1.130 1.00 0.00 H new ATOM 0 HB2 MET A 3 -4.252 7.729 3.804 1.00 0.00 H new ATOM 0 HB3 MET A 3 -2.670 7.029 3.525 1.00 0.00 H new ATOM 0 HG2 MET A 3 -1.816 9.281 2.858 1.00 0.00 H new ATOM 0 HG3 MET A 3 -3.393 9.964 3.203 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.869 11.103 6.122 1.00 0.00 H new ATOM 0 HE2 MET A 3 -0.384 10.675 4.465 1.00 0.00 H new ATOM 0 HE3 MET A 3 -1.831 11.674 4.738 1.00 0.00 H new ATOM 48 N TRP A 4 -3.268 5.233 1.473 1.00 0.00 N ATOM 49 CA TRP A 4 -3.629 3.835 1.263 1.00 0.00 C ATOM 50 C TRP A 4 -2.720 2.891 2.042 1.00 0.00 C ATOM 51 O TRP A 4 -1.522 2.803 1.774 1.00 0.00 O ATOM 52 CB TRP A 4 -3.565 3.491 -0.223 1.00 0.00 C ATOM 53 CG TRP A 4 -4.590 4.208 -1.043 1.00 0.00 C ATOM 54 CD1 TRP A 4 -4.570 5.520 -1.419 1.00 0.00 C ATOM 55 CD2 TRP A 4 -5.789 3.652 -1.588 1.00 0.00 C ATOM 56 NE1 TRP A 4 -5.685 5.812 -2.167 1.00 0.00 N ATOM 57 CE2 TRP A 4 -6.449 4.681 -2.285 1.00 0.00 C ATOM 58 CE3 TRP A 4 -6.367 2.381 -1.556 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -7.659 4.477 -2.943 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -7.566 2.179 -2.208 1.00 0.00 C ATOM 61 CH2 TRP A 4 -8.201 3.222 -2.894 1.00 0.00 C ATOM 0 H TRP A 4 -2.268 5.403 1.580 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.647 3.704 1.629 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.572 3.734 -0.602 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.699 2.416 -0.346 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.792 6.225 -1.166 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.908 6.723 -2.569 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.884 1.571 -1.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -8.151 5.280 -3.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.022 1.200 -2.189 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.139 3.031 -3.395 1.00 0.00 H new ATOM 72 N GLU A 5 -3.305 2.172 2.994 1.00 0.00 N ATOM 73 CA GLU A 5 -2.555 1.216 3.801 1.00 0.00 C ATOM 74 C GLU A 5 -2.170 0.003 2.963 1.00 0.00 C ATOM 75 O GLU A 5 -2.702 -0.197 1.873 1.00 0.00 O ATOM 76 CB GLU A 5 -3.380 0.771 5.012 1.00 0.00 C ATOM 77 CG GLU A 5 -4.722 0.159 4.641 1.00 0.00 C ATOM 78 CD GLU A 5 -5.027 -1.103 5.423 1.00 0.00 C ATOM 79 OE1 GLU A 5 -5.632 -0.997 6.511 1.00 0.00 O ATOM 80 OE2 GLU A 5 -4.662 -2.199 4.947 1.00 0.00 O ATOM 0 H GLU A 5 -4.296 2.233 3.226 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.648 1.705 4.155 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.805 0.045 5.586 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.549 1.630 5.662 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.511 0.890 4.817 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.731 -0.068 3.575 1.00 0.00 H new ATOM 87 N TYR A 6 -1.250 -0.805 3.476 1.00 0.00 N ATOM 88 CA TYR A 6 -0.806 -2.001 2.767 1.00 0.00 C ATOM 89 C TYR A 6 -0.215 -3.028 3.732 1.00 0.00 C ATOM 90 O TYR A 6 0.604 -2.692 4.589 1.00 0.00 O ATOM 91 CB TYR A 6 0.219 -1.637 1.683 1.00 0.00 C ATOM 92 CG TYR A 6 1.633 -1.451 2.194 1.00 0.00 C ATOM 93 CD1 TYR A 6 2.436 -2.549 2.483 1.00 0.00 C ATOM 94 CD2 TYR A 6 2.165 -0.183 2.380 1.00 0.00 C ATOM 95 CE1 TYR A 6 3.728 -2.386 2.945 1.00 0.00 C ATOM 96 CE2 TYR A 6 3.457 -0.012 2.842 1.00 0.00 C ATOM 97 CZ TYR A 6 4.234 -1.115 3.122 1.00 0.00 C ATOM 98 OH TYR A 6 5.521 -0.949 3.581 1.00 0.00 O ATOM 0 H TYR A 6 -0.797 -0.655 4.378 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.678 -2.448 2.289 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.220 -2.420 0.924 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.101 -0.718 1.192 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.043 -3.545 2.344 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.560 0.684 2.160 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.338 -3.249 3.166 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.855 0.982 2.983 1.00 0.00 H new ATOM 0 HH TYR A 6 5.862 -1.805 3.916 1.00 0.00 H new ATOM 108 N LYS A 7 -0.630 -4.281 3.577 1.00 0.00 N ATOM 109 CA LYS A 7 -0.137 -5.363 4.421 1.00 0.00 C ATOM 110 C LYS A 7 0.357 -6.521 3.564 1.00 0.00 C ATOM 111 O LYS A 7 -0.372 -7.034 2.714 1.00 0.00 O ATOM 112 CB LYS A 7 -1.227 -5.847 5.380 1.00 0.00 C ATOM 113 CG LYS A 7 -2.523 -6.239 4.690 1.00 0.00 C ATOM 114 CD LYS A 7 -3.552 -6.746 5.686 1.00 0.00 C ATOM 115 CE LYS A 7 -4.817 -7.223 4.990 1.00 0.00 C ATOM 116 NZ LYS A 7 -5.317 -8.504 5.561 1.00 0.00 N ATOM 0 H LYS A 7 -1.308 -4.572 2.873 1.00 0.00 H new ATOM 0 HA LYS A 7 0.695 -4.979 5.011 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.851 -6.704 5.940 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.436 -5.060 6.104 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.926 -5.379 4.155 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.322 -7.011 3.948 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.125 -7.564 6.267 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.801 -5.951 6.389 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.590 -6.460 5.079 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.619 -7.353 3.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.180 -8.794 5.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.590 -9.239 5.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.531 -8.374 6.570 1.00 0.00 H new ATOM 130 N TRP A 8 1.602 -6.926 3.787 1.00 0.00 N ATOM 131 CA TRP A 8 2.197 -8.020 3.032 1.00 0.00 C ATOM 132 C TRP A 8 1.409 -9.308 3.235 1.00 0.00 C ATOM 133 O TRP A 8 0.937 -9.919 2.275 1.00 0.00 O ATOM 134 CB TRP A 8 3.651 -8.223 3.458 1.00 0.00 C ATOM 135 CG TRP A 8 4.469 -6.970 3.387 1.00 0.00 C ATOM 136 CD1 TRP A 8 4.794 -6.142 4.426 1.00 0.00 C ATOM 137 CD2 TRP A 8 5.065 -6.398 2.217 1.00 0.00 C ATOM 138 NE1 TRP A 8 5.556 -5.094 3.971 1.00 0.00 N ATOM 139 CE2 TRP A 8 5.737 -5.229 2.620 1.00 0.00 C ATOM 140 CE3 TRP A 8 5.098 -6.762 0.868 1.00 0.00 C ATOM 141 CZ2 TRP A 8 6.433 -4.422 1.723 1.00 0.00 C ATOM 142 CZ3 TRP A 8 5.788 -5.961 -0.022 1.00 0.00 C ATOM 143 CH2 TRP A 8 6.449 -4.803 0.409 1.00 0.00 C ATOM 0 H TRP A 8 2.219 -6.512 4.486 1.00 0.00 H new ATOM 0 HA TRP A 8 2.168 -7.762 1.973 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.673 -8.606 4.478 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.106 -8.982 2.822 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.495 -6.291 5.453 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.927 -4.338 4.546 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.593 -7.654 0.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.942 -3.528 2.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.818 -6.232 -1.067 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.982 -4.199 -0.311 1.00 0.00 H new ATOM 154 N GLU A 9 1.268 -9.712 4.490 1.00 0.00 N ATOM 155 CA GLU A 9 0.533 -10.927 4.825 1.00 0.00 C ATOM 156 C GLU A 9 -0.960 -10.743 4.565 1.00 0.00 C ATOM 157 O GLU A 9 -1.467 -9.621 4.580 1.00 0.00 O ATOM 158 CB GLU A 9 0.772 -11.308 6.288 1.00 0.00 C ATOM 159 CG GLU A 9 1.388 -12.687 6.464 1.00 0.00 C ATOM 160 CD GLU A 9 2.244 -12.787 7.711 1.00 0.00 C ATOM 161 OE1 GLU A 9 1.882 -12.163 8.732 1.00 0.00 O ATOM 162 OE2 GLU A 9 3.275 -13.490 7.669 1.00 0.00 O ATOM 0 H GLU A 9 1.653 -9.217 5.294 1.00 0.00 H new ATOM 0 HA GLU A 9 0.897 -11.733 4.189 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.426 -10.566 6.746 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.176 -11.272 6.824 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.594 -13.432 6.512 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.995 -12.924 5.591 1.00 0.00 H new ATOM 226 N GLU A 15 1.078 -7.156 10.196 1.00 0.00 N ATOM 227 CA GLU A 15 1.466 -5.752 10.222 1.00 0.00 C ATOM 228 C GLU A 15 0.590 -4.930 9.291 1.00 0.00 C ATOM 229 O GLU A 15 0.168 -5.401 8.234 1.00 0.00 O ATOM 230 CB GLU A 15 2.936 -5.591 9.830 1.00 0.00 C ATOM 231 CG GLU A 15 3.327 -6.375 8.586 1.00 0.00 C ATOM 232 CD GLU A 15 4.703 -7.003 8.702 1.00 0.00 C ATOM 233 OE1 GLU A 15 5.140 -7.273 9.840 1.00 0.00 O ATOM 234 OE2 GLU A 15 5.343 -7.225 7.653 1.00 0.00 O ATOM 0 HA GLU A 15 1.330 -5.387 11.240 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.145 -4.534 9.663 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.562 -5.912 10.663 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.589 -7.157 8.406 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.306 -5.712 7.721 1.00 0.00 H new ATOM 241 N LEU A 16 0.314 -3.702 9.696 1.00 0.00 N ATOM 242 CA LEU A 16 -0.521 -2.807 8.905 1.00 0.00 C ATOM 243 C LEU A 16 0.186 -1.483 8.634 1.00 0.00 C ATOM 244 O LEU A 16 0.161 -0.572 9.462 1.00 0.00 O ATOM 245 CB LEU A 16 -1.851 -2.554 9.619 1.00 0.00 C ATOM 246 CG LEU A 16 -3.094 -2.673 8.734 1.00 0.00 C ATOM 247 CD1 LEU A 16 -2.988 -1.746 7.532 1.00 0.00 C ATOM 248 CD2 LEU A 16 -3.289 -4.114 8.286 1.00 0.00 C ATOM 0 H LEU A 16 0.655 -3.299 10.569 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.714 -3.290 7.947 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.943 -3.260 10.445 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.828 -1.555 10.054 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.964 -2.373 9.318 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.881 -1.846 6.916 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.897 -0.715 7.874 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.110 -2.012 6.944 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.177 -4.183 7.657 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.417 -4.440 7.719 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.413 -4.753 9.160 1.00 0.00 H new ATOM 260 N TYR A 17 0.803 -1.380 7.462 1.00 0.00 N ATOM 261 CA TYR A 17 1.502 -0.163 7.070 1.00 0.00 C ATOM 262 C TYR A 17 0.757 0.525 5.931 1.00 0.00 C ATOM 263 O TYR A 17 -0.406 0.222 5.668 1.00 0.00 O ATOM 264 CB TYR A 17 2.937 -0.476 6.636 1.00 0.00 C ATOM 265 CG TYR A 17 3.769 -1.163 7.695 1.00 0.00 C ATOM 266 CD1 TYR A 17 4.030 -0.541 8.909 1.00 0.00 C ATOM 267 CD2 TYR A 17 4.302 -2.425 7.475 1.00 0.00 C ATOM 268 CE1 TYR A 17 4.800 -1.162 9.874 1.00 0.00 C ATOM 269 CE2 TYR A 17 5.071 -3.052 8.435 1.00 0.00 C ATOM 270 CZ TYR A 17 5.318 -2.416 9.633 1.00 0.00 C ATOM 271 OH TYR A 17 6.085 -3.035 10.592 1.00 0.00 O ATOM 0 H TYR A 17 0.833 -2.126 6.767 1.00 0.00 H new ATOM 0 HA TYR A 17 1.537 0.503 7.932 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.907 -1.107 5.748 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.429 0.454 6.350 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.626 0.442 9.102 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.112 -2.925 6.537 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.995 -0.666 10.814 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.477 -4.035 8.249 1.00 0.00 H new ATOM 0 HH TYR A 17 6.371 -3.913 10.265 1.00 0.00 H new ATOM 281 N GLY A 18 1.435 1.441 5.250 1.00 0.00 N ATOM 282 CA GLY A 18 0.829 2.141 4.143 1.00 0.00 C ATOM 283 C GLY A 18 0.089 3.411 4.537 1.00 0.00 C ATOM 284 O GLY A 18 -0.798 3.849 3.805 1.00 0.00 O ATOM 0 H GLY A 18 2.399 1.710 5.449 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.604 2.395 3.420 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.133 1.469 3.641 1.00 0.00 H new ATOM 288 N PRO A 19 0.425 4.055 5.672 1.00 0.00 N ATOM 289 CA PRO A 19 -0.243 5.289 6.082 1.00 0.00 C ATOM 290 C PRO A 19 0.286 6.503 5.319 1.00 0.00 C ATOM 291 O PRO A 19 0.278 7.623 5.829 1.00 0.00 O ATOM 292 CB PRO A 19 0.106 5.393 7.563 1.00 0.00 C ATOM 293 CG PRO A 19 1.446 4.753 7.669 1.00 0.00 C ATOM 294 CD PRO A 19 1.471 3.655 6.636 1.00 0.00 C ATOM 0 HA PRO A 19 -1.315 5.270 5.883 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.133 6.431 7.894 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.630 4.881 8.182 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.239 5.478 7.486 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.607 4.350 8.669 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.447 3.578 6.158 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.256 2.683 7.080 1.00 0.00 H new ATOM 302 N PHE A 20 0.752 6.265 4.095 1.00 0.00 N ATOM 303 CA PHE A 20 1.295 7.321 3.252 1.00 0.00 C ATOM 304 C PHE A 20 0.277 7.748 2.199 1.00 0.00 C ATOM 305 O PHE A 20 -0.723 7.066 1.975 1.00 0.00 O ATOM 306 CB PHE A 20 2.585 6.847 2.573 1.00 0.00 C ATOM 307 CG PHE A 20 3.361 5.842 3.381 1.00 0.00 C ATOM 308 CD1 PHE A 20 3.015 4.499 3.358 1.00 0.00 C ATOM 309 CD2 PHE A 20 4.436 6.239 4.161 1.00 0.00 C ATOM 310 CE1 PHE A 20 3.726 3.573 4.096 1.00 0.00 C ATOM 311 CE2 PHE A 20 5.149 5.315 4.902 1.00 0.00 C ATOM 312 CZ PHE A 20 4.794 3.982 4.870 1.00 0.00 C ATOM 0 H PHE A 20 0.763 5.340 3.664 1.00 0.00 H new ATOM 0 HA PHE A 20 1.521 8.180 3.883 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.336 6.409 1.607 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.220 7.711 2.377 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.180 4.173 2.756 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.719 7.281 4.190 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.447 2.530 4.068 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.984 5.637 5.506 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.350 3.260 5.449 1.00 0.00 H new ATOM 322 N THR A 21 0.538 8.880 1.558 1.00 0.00 N ATOM 323 CA THR A 21 -0.355 9.401 0.528 1.00 0.00 C ATOM 324 C THR A 21 -0.378 8.487 -0.690 1.00 0.00 C ATOM 325 O THR A 21 0.624 7.853 -1.022 1.00 0.00 O ATOM 326 CB THR A 21 0.080 10.809 0.115 1.00 0.00 C ATOM 327 OG1 THR A 21 1.441 10.818 -0.277 1.00 0.00 O ATOM 328 CG2 THR A 21 -0.086 11.833 1.217 1.00 0.00 C ATOM 0 H THR A 21 1.361 9.456 1.733 1.00 0.00 H new ATOM 0 HA THR A 21 -1.362 9.443 0.944 1.00 0.00 H new ATOM 0 HB THR A 21 -0.572 11.082 -0.715 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.700 11.726 -0.539 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.240 12.809 0.859 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.135 11.886 1.510 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.517 11.542 2.078 1.00 0.00 H new ATOM 336 N SER A 22 -1.529 8.431 -1.362 1.00 0.00 N ATOM 337 CA SER A 22 -1.679 7.602 -2.557 1.00 0.00 C ATOM 338 C SER A 22 -0.496 7.808 -3.494 1.00 0.00 C ATOM 339 O SER A 22 -0.092 6.898 -4.218 1.00 0.00 O ATOM 340 CB SER A 22 -2.983 7.943 -3.281 1.00 0.00 C ATOM 341 OG SER A 22 -3.326 9.306 -3.100 1.00 0.00 O ATOM 0 H SER A 22 -2.368 8.948 -1.100 1.00 0.00 H new ATOM 0 HA SER A 22 -1.710 6.556 -2.251 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.878 7.729 -4.345 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.787 7.310 -2.906 1.00 0.00 H new ATOM 0 HG SER A 22 -3.912 9.395 -2.319 1.00 0.00 H new ATOM 347 N ALA A 23 0.057 9.014 -3.460 1.00 0.00 N ATOM 348 CA ALA A 23 1.199 9.361 -4.286 1.00 0.00 C ATOM 349 C ALA A 23 2.419 8.538 -3.891 1.00 0.00 C ATOM 350 O ALA A 23 3.132 8.013 -4.746 1.00 0.00 O ATOM 351 CB ALA A 23 1.496 10.846 -4.151 1.00 0.00 C ATOM 0 H ALA A 23 -0.273 9.772 -2.862 1.00 0.00 H new ATOM 0 HA ALA A 23 0.962 9.137 -5.326 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.354 11.103 -4.772 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.628 11.421 -4.474 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.719 11.079 -3.110 1.00 0.00 H new ATOM 357 N GLN A 24 2.648 8.429 -2.587 1.00 0.00 N ATOM 358 CA GLN A 24 3.778 7.667 -2.070 1.00 0.00 C ATOM 359 C GLN A 24 3.556 6.175 -2.273 1.00 0.00 C ATOM 360 O GLN A 24 4.498 5.422 -2.523 1.00 0.00 O ATOM 361 CB GLN A 24 3.989 7.967 -0.585 1.00 0.00 C ATOM 362 CG GLN A 24 5.384 7.625 -0.089 1.00 0.00 C ATOM 363 CD GLN A 24 6.409 8.675 -0.466 1.00 0.00 C ATOM 364 OE1 GLN A 24 6.158 9.876 -0.356 1.00 0.00 O ATOM 365 NE2 GLN A 24 7.576 8.227 -0.916 1.00 0.00 N ATOM 0 H GLN A 24 2.066 8.859 -1.869 1.00 0.00 H new ATOM 0 HA GLN A 24 4.671 7.965 -2.620 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.798 9.025 -0.406 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.258 7.407 -0.002 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.363 7.515 0.995 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.687 6.662 -0.501 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.742 7.223 -0.991 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.306 8.887 -1.186 1.00 0.00 H new ATOM 374 N MET A 25 2.302 5.760 -2.175 1.00 0.00 N ATOM 375 CA MET A 25 1.944 4.360 -2.357 1.00 0.00 C ATOM 376 C MET A 25 2.015 3.982 -3.831 1.00 0.00 C ATOM 377 O MET A 25 2.541 2.928 -4.189 1.00 0.00 O ATOM 378 CB MET A 25 0.539 4.091 -1.815 1.00 0.00 C ATOM 379 CG MET A 25 0.492 3.905 -0.308 1.00 0.00 C ATOM 380 SD MET A 25 1.527 2.541 0.258 1.00 0.00 S ATOM 381 CE MET A 25 0.971 1.222 -0.819 1.00 0.00 C ATOM 0 H MET A 25 1.513 6.374 -1.970 1.00 0.00 H new ATOM 0 HA MET A 25 2.656 3.749 -1.802 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.112 4.921 -2.090 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.138 3.198 -2.295 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.814 4.826 0.178 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.538 3.726 -0.000 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.106 0.263 -0.319 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.084 1.364 -1.053 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.552 1.236 -1.741 1.00 0.00 H new ATOM 391 N GLN A 26 1.489 4.856 -4.682 1.00 0.00 N ATOM 392 CA GLN A 26 1.498 4.620 -6.120 1.00 0.00 C ATOM 393 C GLN A 26 2.928 4.465 -6.628 1.00 0.00 C ATOM 394 O GLN A 26 3.196 3.663 -7.521 1.00 0.00 O ATOM 395 CB GLN A 26 0.802 5.771 -6.850 1.00 0.00 C ATOM 396 CG GLN A 26 0.809 5.628 -8.363 1.00 0.00 C ATOM 397 CD GLN A 26 0.053 4.403 -8.840 1.00 0.00 C ATOM 398 OE1 GLN A 26 -1.064 4.506 -9.343 1.00 0.00 O ATOM 399 NE2 GLN A 26 0.661 3.232 -8.680 1.00 0.00 N ATOM 0 H GLN A 26 1.052 5.733 -4.401 1.00 0.00 H new ATOM 0 HA GLN A 26 0.956 3.696 -6.321 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.230 5.837 -6.505 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.289 6.708 -6.580 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.367 6.519 -8.810 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.840 5.573 -8.714 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.589 3.192 -8.258 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.200 2.373 -8.980 1.00 0.00 H new ATOM 408 N THR A 27 3.844 5.233 -6.044 1.00 0.00 N ATOM 409 CA THR A 27 5.246 5.173 -6.433 1.00 0.00 C ATOM 410 C THR A 27 5.845 3.819 -6.069 1.00 0.00 C ATOM 411 O THR A 27 6.474 3.162 -6.900 1.00 0.00 O ATOM 412 CB THR A 27 6.035 6.294 -5.753 1.00 0.00 C ATOM 413 OG1 THR A 27 5.460 7.556 -6.039 1.00 0.00 O ATOM 414 CG2 THR A 27 7.487 6.345 -6.175 1.00 0.00 C ATOM 0 H THR A 27 3.639 5.902 -5.302 1.00 0.00 H new ATOM 0 HA THR A 27 5.308 5.303 -7.513 1.00 0.00 H new ATOM 0 HB THR A 27 5.991 6.072 -4.687 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.577 7.616 -5.618 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.988 7.162 -5.656 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.973 5.402 -5.922 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.548 6.507 -7.251 1.00 0.00 H new ATOM 422 N TRP A 28 5.640 3.406 -4.821 1.00 0.00 N ATOM 423 CA TRP A 28 6.152 2.131 -4.341 1.00 0.00 C ATOM 424 C TRP A 28 5.476 0.970 -5.063 1.00 0.00 C ATOM 425 O TRP A 28 6.134 0.017 -5.480 1.00 0.00 O ATOM 426 CB TRP A 28 5.932 2.015 -2.833 1.00 0.00 C ATOM 427 CG TRP A 28 6.892 2.844 -2.035 1.00 0.00 C ATOM 428 CD1 TRP A 28 8.227 3.007 -2.270 1.00 0.00 C ATOM 429 CD2 TRP A 28 6.591 3.624 -0.872 1.00 0.00 C ATOM 430 NE1 TRP A 28 8.774 3.842 -1.326 1.00 0.00 N ATOM 431 CE2 TRP A 28 7.791 4.235 -0.457 1.00 0.00 C ATOM 432 CE3 TRP A 28 5.424 3.868 -0.142 1.00 0.00 C ATOM 433 CZ2 TRP A 28 7.855 5.071 0.653 1.00 0.00 C ATOM 434 CZ3 TRP A 28 5.491 4.699 0.961 1.00 0.00 C ATOM 435 CH2 TRP A 28 6.698 5.293 1.348 1.00 0.00 C ATOM 0 H TRP A 28 5.121 3.940 -4.124 1.00 0.00 H new ATOM 0 HA TRP A 28 7.221 2.087 -4.550 1.00 0.00 H new ATOM 0 HB2 TRP A 28 4.913 2.320 -2.596 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.029 0.971 -2.537 1.00 0.00 H new ATOM 0 HD1 TRP A 28 8.773 2.547 -3.080 1.00 0.00 H new ATOM 0 HE1 TRP A 28 9.753 4.124 -1.280 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.488 3.416 -0.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.785 5.529 0.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 4.596 4.893 1.534 1.00 0.00 H new ATOM 0 HH2 TRP A 28 6.716 5.940 2.213 1.00 0.00 H new ATOM 446 N VAL A 29 4.159 1.061 -5.211 1.00 0.00 N ATOM 447 CA VAL A 29 3.392 0.023 -5.889 1.00 0.00 C ATOM 448 C VAL A 29 3.769 -0.054 -7.366 1.00 0.00 C ATOM 449 O VAL A 29 3.719 -1.124 -7.975 1.00 0.00 O ATOM 450 CB VAL A 29 1.875 0.276 -5.762 1.00 0.00 C ATOM 451 CG1 VAL A 29 1.082 -0.740 -6.569 1.00 0.00 C ATOM 452 CG2 VAL A 29 1.452 0.245 -4.302 1.00 0.00 C ATOM 0 H VAL A 29 3.600 1.843 -4.870 1.00 0.00 H new ATOM 0 HA VAL A 29 3.633 -0.924 -5.407 1.00 0.00 H new ATOM 0 HB VAL A 29 1.662 1.266 -6.165 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.016 -0.538 -6.461 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.361 -0.667 -7.620 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.300 -1.744 -6.205 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.379 0.425 -4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.685 -0.731 -3.876 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.988 1.018 -3.752 1.00 0.00 H new ATOM 462 N SER A 30 4.143 1.086 -7.937 1.00 0.00 N ATOM 463 CA SER A 30 4.525 1.149 -9.344 1.00 0.00 C ATOM 464 C SER A 30 6.029 0.953 -9.513 1.00 0.00 C ATOM 465 O SER A 30 6.481 0.383 -10.505 1.00 0.00 O ATOM 466 CB SER A 30 4.101 2.488 -9.949 1.00 0.00 C ATOM 467 OG SER A 30 4.346 2.517 -11.345 1.00 0.00 O ATOM 0 H SER A 30 4.190 1.980 -7.447 1.00 0.00 H new ATOM 0 HA SER A 30 4.013 0.342 -9.869 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.041 2.657 -9.759 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.645 3.298 -9.464 1.00 0.00 H new ATOM 0 HG SER A 30 4.065 3.383 -11.709 1.00 0.00 H new ATOM 473 N GLU A 31 6.798 1.431 -8.539 1.00 0.00 N ATOM 474 CA GLU A 31 8.251 1.308 -8.585 1.00 0.00 C ATOM 475 C GLU A 31 8.674 -0.153 -8.709 1.00 0.00 C ATOM 476 O GLU A 31 9.721 -0.460 -9.281 1.00 0.00 O ATOM 477 CB GLU A 31 8.878 1.927 -7.335 1.00 0.00 C ATOM 478 CG GLU A 31 9.198 3.405 -7.484 1.00 0.00 C ATOM 479 CD GLU A 31 10.420 3.653 -8.346 1.00 0.00 C ATOM 480 OE1 GLU A 31 10.666 2.850 -9.271 1.00 0.00 O ATOM 481 OE2 GLU A 31 11.132 4.650 -8.097 1.00 0.00 O ATOM 0 H GLU A 31 6.440 1.906 -7.710 1.00 0.00 H new ATOM 0 HA GLU A 31 8.605 1.845 -9.465 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.198 1.794 -6.494 1.00 0.00 H new ATOM 0 HB3 GLU A 31 9.794 1.388 -7.093 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.340 3.916 -7.921 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.360 3.839 -6.497 1.00 0.00 H new ATOM 488 N GLY A 32 7.856 -1.050 -8.170 1.00 0.00 N ATOM 489 CA GLY A 32 8.165 -2.468 -8.229 1.00 0.00 C ATOM 490 C GLY A 32 8.495 -3.056 -6.870 1.00 0.00 C ATOM 491 O GLY A 32 8.831 -4.235 -6.763 1.00 0.00 O ATOM 0 H GLY A 32 6.984 -0.821 -7.693 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.316 -3.003 -8.654 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.009 -2.623 -8.901 1.00 0.00 H new ATOM 495 N TYR A 33 8.400 -2.235 -5.826 1.00 0.00 N ATOM 496 CA TYR A 33 8.692 -2.685 -4.469 1.00 0.00 C ATOM 497 C TYR A 33 7.849 -3.902 -4.102 1.00 0.00 C ATOM 498 O TYR A 33 8.250 -4.720 -3.274 1.00 0.00 O ATOM 499 CB TYR A 33 8.438 -1.556 -3.470 1.00 0.00 C ATOM 500 CG TYR A 33 9.655 -0.698 -3.202 1.00 0.00 C ATOM 501 CD1 TYR A 33 10.573 -1.050 -2.220 1.00 0.00 C ATOM 502 CD2 TYR A 33 9.885 0.463 -3.930 1.00 0.00 C ATOM 503 CE1 TYR A 33 11.685 -0.269 -1.972 1.00 0.00 C ATOM 504 CE2 TYR A 33 10.996 1.247 -3.689 1.00 0.00 C ATOM 505 CZ TYR A 33 11.892 0.878 -2.709 1.00 0.00 C ATOM 506 OH TYR A 33 12.999 1.657 -2.465 1.00 0.00 O ATOM 0 H TYR A 33 8.123 -1.256 -5.895 1.00 0.00 H new ATOM 0 HA TYR A 33 9.743 -2.970 -4.428 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.634 -0.924 -3.846 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.092 -1.985 -2.530 1.00 0.00 H new ATOM 0 HD1 TYR A 33 10.415 -1.948 -1.642 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.184 0.757 -4.697 1.00 0.00 H new ATOM 0 HE1 TYR A 33 12.389 -0.555 -1.205 1.00 0.00 H new ATOM 0 HE2 TYR A 33 11.162 2.145 -4.266 1.00 0.00 H new ATOM 0 HH TYR A 33 12.997 2.427 -3.071 1.00 0.00 H new ATOM 516 N PHE A 34 6.678 -4.018 -4.723 1.00 0.00 N ATOM 517 CA PHE A 34 5.779 -5.137 -4.459 1.00 0.00 C ATOM 518 C PHE A 34 5.593 -5.990 -5.712 1.00 0.00 C ATOM 519 O PHE A 34 4.605 -5.844 -6.432 1.00 0.00 O ATOM 520 CB PHE A 34 4.418 -4.631 -3.968 1.00 0.00 C ATOM 521 CG PHE A 34 4.499 -3.407 -3.098 1.00 0.00 C ATOM 522 CD1 PHE A 34 5.556 -3.231 -2.217 1.00 0.00 C ATOM 523 CD2 PHE A 34 3.517 -2.431 -3.162 1.00 0.00 C ATOM 524 CE1 PHE A 34 5.631 -2.105 -1.419 1.00 0.00 C ATOM 525 CE2 PHE A 34 3.587 -1.305 -2.365 1.00 0.00 C ATOM 526 CZ PHE A 34 4.645 -1.141 -1.494 1.00 0.00 C ATOM 0 H PHE A 34 6.330 -3.351 -5.412 1.00 0.00 H new ATOM 0 HA PHE A 34 6.229 -5.753 -3.680 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.791 -4.410 -4.832 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.925 -5.428 -3.412 1.00 0.00 H new ATOM 0 HD1 PHE A 34 6.329 -3.982 -2.154 1.00 0.00 H new ATOM 0 HD2 PHE A 34 2.687 -2.552 -3.843 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.460 -1.979 -0.738 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.814 -0.553 -2.423 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.702 -0.260 -0.872 1.00 0.00 H new ATOM 536 N PRO A 35 6.546 -6.897 -5.991 1.00 0.00 N ATOM 537 CA PRO A 35 6.481 -7.774 -7.164 1.00 0.00 C ATOM 538 C PRO A 35 5.184 -8.573 -7.218 1.00 0.00 C ATOM 539 O PRO A 35 4.726 -8.960 -8.294 1.00 0.00 O ATOM 540 CB PRO A 35 7.678 -8.712 -6.981 1.00 0.00 C ATOM 541 CG PRO A 35 8.617 -7.966 -6.098 1.00 0.00 C ATOM 542 CD PRO A 35 7.757 -7.138 -5.186 1.00 0.00 C ATOM 0 HA PRO A 35 6.507 -7.207 -8.095 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.375 -9.656 -6.528 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.142 -8.952 -7.938 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.244 -8.651 -5.528 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.285 -7.335 -6.684 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.527 -7.666 -4.261 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.247 -6.205 -4.907 1.00 0.00 H new ATOM 550 N ASP A 36 4.597 -8.820 -6.052 1.00 0.00 N ATOM 551 CA ASP A 36 3.357 -9.575 -5.967 1.00 0.00 C ATOM 552 C ASP A 36 2.219 -8.706 -5.430 1.00 0.00 C ATOM 553 O ASP A 36 1.155 -9.214 -5.074 1.00 0.00 O ATOM 554 CB ASP A 36 3.559 -10.795 -5.067 1.00 0.00 C ATOM 555 CG ASP A 36 2.307 -11.640 -4.933 1.00 0.00 C ATOM 556 OD1 ASP A 36 1.819 -12.145 -5.966 1.00 0.00 O ATOM 557 OD2 ASP A 36 1.815 -11.796 -3.796 1.00 0.00 O ATOM 0 H ASP A 36 4.962 -8.507 -5.153 1.00 0.00 H new ATOM 0 HA ASP A 36 3.083 -9.905 -6.969 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.365 -11.409 -5.470 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.875 -10.463 -4.078 1.00 0.00 H new ATOM 562 N GLY A 37 2.445 -7.396 -5.370 1.00 0.00 N ATOM 563 CA GLY A 37 1.427 -6.495 -4.871 1.00 0.00 C ATOM 564 C GLY A 37 1.262 -6.600 -3.370 1.00 0.00 C ATOM 565 O GLY A 37 2.071 -7.238 -2.694 1.00 0.00 O ATOM 0 H GLY A 37 3.314 -6.946 -5.658 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.688 -5.471 -5.136 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.477 -6.717 -5.356 1.00 0.00 H new ATOM 569 N VAL A 38 0.216 -5.979 -2.844 1.00 0.00 N ATOM 570 CA VAL A 38 -0.047 -6.010 -1.413 1.00 0.00 C ATOM 571 C VAL A 38 -1.505 -5.688 -1.118 1.00 0.00 C ATOM 572 O VAL A 38 -2.206 -5.112 -1.950 1.00 0.00 O ATOM 573 CB VAL A 38 0.851 -5.019 -0.648 1.00 0.00 C ATOM 574 CG1 VAL A 38 2.253 -5.583 -0.487 1.00 0.00 C ATOM 575 CG2 VAL A 38 0.897 -3.673 -1.356 1.00 0.00 C ATOM 0 H VAL A 38 -0.464 -5.447 -3.387 1.00 0.00 H new ATOM 0 HA VAL A 38 0.177 -7.022 -1.075 1.00 0.00 H new ATOM 0 HB VAL A 38 0.423 -4.869 0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.872 -4.869 0.056 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.207 -6.519 0.069 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.687 -5.766 -1.470 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.537 -2.990 -0.798 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.297 -3.804 -2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.110 -3.259 -1.417 1.00 0.00 H new ATOM 585 N TYR A 39 -1.956 -6.059 0.074 1.00 0.00 N ATOM 586 CA TYR A 39 -3.327 -5.806 0.484 1.00 0.00 C ATOM 587 C TYR A 39 -3.512 -4.325 0.788 1.00 0.00 C ATOM 588 O TYR A 39 -3.284 -3.878 1.912 1.00 0.00 O ATOM 589 CB TYR A 39 -3.668 -6.651 1.710 1.00 0.00 C ATOM 590 CG TYR A 39 -4.695 -7.730 1.444 1.00 0.00 C ATOM 591 CD1 TYR A 39 -5.773 -7.499 0.598 1.00 0.00 C ATOM 592 CD2 TYR A 39 -4.584 -8.980 2.040 1.00 0.00 C ATOM 593 CE1 TYR A 39 -6.711 -8.485 0.354 1.00 0.00 C ATOM 594 CE2 TYR A 39 -5.518 -9.970 1.800 1.00 0.00 C ATOM 595 CZ TYR A 39 -6.579 -9.718 0.957 1.00 0.00 C ATOM 596 OH TYR A 39 -7.511 -10.701 0.716 1.00 0.00 O ATOM 0 H TYR A 39 -1.389 -6.537 0.774 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.001 -6.082 -0.327 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.756 -7.116 2.084 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.039 -5.996 2.499 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -5.880 -6.535 0.124 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.754 -9.181 2.702 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.543 -8.290 -0.306 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -5.417 -10.937 2.271 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.271 -11.509 1.216 1.00 0.00 H new ATOM 606 N CYS A 40 -3.905 -3.564 -0.228 1.00 0.00 N ATOM 607 CA CYS A 40 -4.093 -2.128 -0.073 1.00 0.00 C ATOM 608 C CYS A 40 -5.520 -1.781 0.338 1.00 0.00 C ATOM 609 O CYS A 40 -6.457 -2.544 0.098 1.00 0.00 O ATOM 610 CB CYS A 40 -3.735 -1.406 -1.372 1.00 0.00 C ATOM 611 SG CYS A 40 -2.025 -0.824 -1.444 1.00 0.00 S ATOM 0 H CYS A 40 -4.099 -3.917 -1.165 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.428 -1.796 0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.914 -2.079 -2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.403 -0.554 -1.498 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.665 -0.390 -0.273 1.00 0.00 H new ATOM 617 N ARG A 41 -5.666 -0.616 0.962 1.00 0.00 N ATOM 618 CA ARG A 41 -6.963 -0.138 1.418 1.00 0.00 C ATOM 619 C ARG A 41 -6.849 1.271 1.990 1.00 0.00 C ATOM 620 O ARG A 41 -5.869 1.603 2.654 1.00 0.00 O ATOM 621 CB ARG A 41 -7.527 -1.080 2.480 1.00 0.00 C ATOM 622 CG ARG A 41 -8.630 -1.979 1.957 1.00 0.00 C ATOM 623 CD ARG A 41 -9.919 -1.801 2.744 1.00 0.00 C ATOM 624 NE ARG A 41 -10.788 -0.788 2.148 1.00 0.00 N ATOM 625 CZ ARG A 41 -11.682 -0.078 2.834 1.00 0.00 C ATOM 626 NH1 ARG A 41 -11.832 -0.265 4.140 1.00 0.00 N ATOM 627 NH2 ARG A 41 -12.431 0.822 2.212 1.00 0.00 N ATOM 0 H ARG A 41 -4.893 0.018 1.164 1.00 0.00 H new ATOM 0 HA ARG A 41 -7.638 -0.114 0.562 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -6.720 -1.698 2.874 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.912 -0.490 3.312 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.812 -1.758 0.905 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -8.309 -3.019 2.013 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -10.450 -2.752 2.791 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.682 -1.518 3.769 1.00 0.00 H new ATOM 0 HE ARG A 41 -10.705 -0.614 1.146 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -11.260 -0.956 4.625 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -12.519 0.283 4.658 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.322 0.970 1.209 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -13.116 1.366 2.737 1.00 0.00 H new ATOM 641 N LYS A 42 -7.859 2.094 1.735 1.00 0.00 N ATOM 642 CA LYS A 42 -7.871 3.455 2.232 1.00 0.00 C ATOM 643 C LYS A 42 -7.916 3.464 3.754 1.00 0.00 C ATOM 644 O LYS A 42 -8.766 2.816 4.365 1.00 0.00 O ATOM 645 CB LYS A 42 -9.072 4.203 1.662 1.00 0.00 C ATOM 646 CG LYS A 42 -9.256 4.008 0.166 1.00 0.00 C ATOM 647 CD LYS A 42 -10.502 3.192 -0.146 1.00 0.00 C ATOM 648 CE LYS A 42 -11.269 3.773 -1.323 1.00 0.00 C ATOM 649 NZ LYS A 42 -12.661 3.248 -1.392 1.00 0.00 N ATOM 0 H LYS A 42 -8.679 1.838 1.186 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.957 3.956 1.912 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.974 3.871 2.177 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.959 5.267 1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.326 4.980 -0.322 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.380 3.507 -0.246 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.218 2.163 -0.368 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -11.148 3.162 0.732 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.294 4.859 -1.239 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.746 3.537 -2.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -13.150 3.668 -2.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.637 2.214 -1.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -13.169 3.495 -0.519 1.00 0.00 H new ATOM 663 N LEU A 43 -6.990 4.196 4.358 1.00 0.00 N ATOM 664 CA LEU A 43 -6.909 4.290 5.813 1.00 0.00 C ATOM 665 C LEU A 43 -8.280 4.564 6.426 1.00 0.00 C ATOM 666 O LEU A 43 -8.692 3.894 7.373 1.00 0.00 O ATOM 667 CB LEU A 43 -5.924 5.388 6.216 1.00 0.00 C ATOM 668 CG LEU A 43 -4.621 5.417 5.411 1.00 0.00 C ATOM 669 CD1 LEU A 43 -3.713 6.525 5.909 1.00 0.00 C ATOM 670 CD2 LEU A 43 -3.914 4.074 5.490 1.00 0.00 C ATOM 0 H LEU A 43 -6.281 4.736 3.862 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.553 3.333 6.194 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.418 6.354 6.113 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.679 5.266 7.271 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.867 5.615 4.368 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.792 6.531 5.326 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -4.217 7.485 5.800 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.476 6.357 6.960 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.991 4.114 4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.681 3.846 6.530 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.562 3.297 5.084 1.00 0.00 H new ATOM 753 N PHE A 50 -11.090 -5.070 0.806 1.00 0.00 N ATOM 754 CA PHE A 50 -9.670 -4.979 0.465 1.00 0.00 C ATOM 755 C PHE A 50 -9.438 -5.174 -1.032 1.00 0.00 C ATOM 756 O PHE A 50 -10.274 -5.746 -1.732 1.00 0.00 O ATOM 757 CB PHE A 50 -8.871 -6.018 1.254 1.00 0.00 C ATOM 758 CG PHE A 50 -8.175 -5.453 2.459 1.00 0.00 C ATOM 759 CD1 PHE A 50 -8.826 -5.381 3.681 1.00 0.00 C ATOM 760 CD2 PHE A 50 -6.871 -4.994 2.370 1.00 0.00 C ATOM 761 CE1 PHE A 50 -8.188 -4.862 4.791 1.00 0.00 C ATOM 762 CE2 PHE A 50 -6.228 -4.473 3.477 1.00 0.00 C ATOM 763 CZ PHE A 50 -6.888 -4.406 4.689 1.00 0.00 C ATOM 0 HA PHE A 50 -9.329 -3.979 0.731 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.543 -6.815 1.573 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.130 -6.471 0.596 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -9.843 -5.735 3.766 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -6.351 -5.044 1.425 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -8.705 -4.813 5.738 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -5.211 -4.119 3.395 1.00 0.00 H new ATOM 0 HZ PHE A 50 -6.388 -3.998 5.555 1.00 0.00 H new ATOM 773 N TYR A 51 -8.296 -4.692 -1.515 1.00 0.00 N ATOM 774 CA TYR A 51 -7.952 -4.811 -2.927 1.00 0.00 C ATOM 775 C TYR A 51 -6.442 -4.741 -3.126 1.00 0.00 C ATOM 776 O TYR A 51 -5.769 -3.889 -2.547 1.00 0.00 O ATOM 777 CB TYR A 51 -8.633 -3.703 -3.734 1.00 0.00 C ATOM 778 CG TYR A 51 -10.058 -4.023 -4.124 1.00 0.00 C ATOM 779 CD1 TYR A 51 -10.338 -4.999 -5.071 1.00 0.00 C ATOM 780 CD2 TYR A 51 -11.124 -3.347 -3.545 1.00 0.00 C ATOM 781 CE1 TYR A 51 -11.640 -5.293 -5.430 1.00 0.00 C ATOM 782 CE2 TYR A 51 -12.429 -3.634 -3.898 1.00 0.00 C ATOM 783 CZ TYR A 51 -12.682 -4.608 -4.841 1.00 0.00 C ATOM 784 OH TYR A 51 -13.980 -4.897 -5.196 1.00 0.00 O ATOM 0 H TYR A 51 -7.594 -4.216 -0.949 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.304 -5.780 -3.280 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.623 -2.782 -3.150 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.052 -3.514 -4.637 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -9.525 -5.537 -5.535 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -10.930 -2.584 -2.806 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -11.840 -6.055 -6.168 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -13.246 -3.098 -3.438 1.00 0.00 H new ATOM 0 HH TYR A 51 -14.593 -4.326 -4.688 1.00 0.00 H new ATOM 794 N ASN A 52 -5.916 -5.641 -3.949 1.00 0.00 N ATOM 795 CA ASN A 52 -4.485 -5.679 -4.226 1.00 0.00 C ATOM 796 C ASN A 52 -4.015 -4.357 -4.826 1.00 0.00 C ATOM 797 O ASN A 52 -4.688 -3.779 -5.679 1.00 0.00 O ATOM 798 CB ASN A 52 -4.158 -6.830 -5.178 1.00 0.00 C ATOM 799 CG ASN A 52 -2.689 -7.205 -5.151 1.00 0.00 C ATOM 800 OD1 ASN A 52 -1.990 -7.095 -6.158 1.00 0.00 O ATOM 801 ND2 ASN A 52 -2.214 -7.649 -3.993 1.00 0.00 N ATOM 0 H ASN A 52 -6.459 -6.354 -4.436 1.00 0.00 H new ATOM 0 HA ASN A 52 -3.961 -5.838 -3.284 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -4.757 -7.700 -4.910 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -4.440 -6.549 -6.193 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.233 -7.915 -3.913 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.831 -7.724 -3.184 1.00 0.00 H new ATOM 808 N SER A 53 -2.858 -3.884 -4.373 1.00 0.00 N ATOM 809 CA SER A 53 -2.300 -2.629 -4.866 1.00 0.00 C ATOM 810 C SER A 53 -2.193 -2.638 -6.388 1.00 0.00 C ATOM 811 O SER A 53 -2.303 -1.598 -7.035 1.00 0.00 O ATOM 812 CB SER A 53 -0.923 -2.381 -4.248 1.00 0.00 C ATOM 813 OG SER A 53 0.060 -3.213 -4.841 1.00 0.00 O ATOM 0 H SER A 53 -2.289 -4.350 -3.666 1.00 0.00 H new ATOM 0 HA SER A 53 -2.973 -1.823 -4.573 1.00 0.00 H new ATOM 0 HB2 SER A 53 -0.645 -1.335 -4.379 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.963 -2.569 -3.175 1.00 0.00 H new ATOM 0 HG SER A 53 -0.314 -4.107 -4.989 1.00 0.00 H new ATOM 819 N LYS A 54 -1.980 -3.823 -6.953 1.00 0.00 N ATOM 820 CA LYS A 54 -1.862 -3.969 -8.398 1.00 0.00 C ATOM 821 C LYS A 54 -3.233 -3.936 -9.075 1.00 0.00 C ATOM 822 O LYS A 54 -3.325 -3.977 -10.302 1.00 0.00 O ATOM 823 CB LYS A 54 -1.146 -5.278 -8.740 1.00 0.00 C ATOM 824 CG LYS A 54 0.292 -5.331 -8.252 1.00 0.00 C ATOM 825 CD LYS A 54 1.077 -6.433 -8.947 1.00 0.00 C ATOM 826 CE LYS A 54 2.075 -5.865 -9.944 1.00 0.00 C ATOM 827 NZ LYS A 54 1.409 -5.396 -11.190 1.00 0.00 N ATOM 0 H LYS A 54 -1.886 -4.695 -6.432 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.278 -3.128 -8.771 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.700 -6.110 -8.304 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.159 -5.418 -9.821 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.774 -4.370 -8.433 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.306 -5.497 -7.175 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.605 -7.030 -8.203 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.388 -7.102 -9.462 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.614 -5.035 -9.486 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.814 -6.627 -10.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.123 -5.016 -11.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 0.916 -6.193 -11.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.722 -4.651 -10.957 1.00 0.00 H new ATOM 841 N ARG A 55 -4.296 -3.865 -8.276 1.00 0.00 N ATOM 842 CA ARG A 55 -5.653 -3.830 -8.813 1.00 0.00 C ATOM 843 C ARG A 55 -6.349 -2.504 -8.502 1.00 0.00 C ATOM 844 O ARG A 55 -7.519 -2.319 -8.835 1.00 0.00 O ATOM 845 CB ARG A 55 -6.474 -4.992 -8.252 1.00 0.00 C ATOM 846 CG ARG A 55 -7.427 -5.608 -9.263 1.00 0.00 C ATOM 847 CD ARG A 55 -7.690 -7.074 -8.957 1.00 0.00 C ATOM 848 NE ARG A 55 -8.734 -7.634 -9.812 1.00 0.00 N ATOM 849 CZ ARG A 55 -8.566 -7.918 -11.101 1.00 0.00 C ATOM 850 NH1 ARG A 55 -7.397 -7.696 -11.689 1.00 0.00 N ATOM 851 NH2 ARG A 55 -9.568 -8.425 -11.805 1.00 0.00 N ATOM 0 H ARG A 55 -4.243 -3.831 -7.258 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.581 -3.926 -9.896 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -5.795 -5.763 -7.888 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -7.046 -4.640 -7.393 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.369 -5.059 -9.258 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.008 -5.513 -10.265 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -6.770 -7.643 -9.089 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.982 -7.179 -7.912 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.647 -7.818 -9.396 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -6.622 -7.306 -11.152 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -7.273 -7.915 -12.677 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.469 -8.598 -11.359 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -9.438 -8.642 -12.793 1.00 0.00 H new ATOM 865 N ILE A 56 -5.627 -1.585 -7.866 1.00 0.00 N ATOM 866 CA ILE A 56 -6.185 -0.285 -7.520 1.00 0.00 C ATOM 867 C ILE A 56 -5.614 0.810 -8.415 1.00 0.00 C ATOM 868 O ILE A 56 -4.496 0.695 -8.918 1.00 0.00 O ATOM 869 CB ILE A 56 -5.910 0.063 -6.045 1.00 0.00 C ATOM 870 CG1 ILE A 56 -6.536 -0.992 -5.133 1.00 0.00 C ATOM 871 CG2 ILE A 56 -6.446 1.450 -5.709 1.00 0.00 C ATOM 872 CD1 ILE A 56 -6.388 -0.685 -3.660 1.00 0.00 C ATOM 0 H ILE A 56 -4.657 -1.718 -7.581 1.00 0.00 H new ATOM 0 HA ILE A 56 -7.263 -0.344 -7.673 1.00 0.00 H new ATOM 0 HB ILE A 56 -4.832 0.070 -5.884 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -7.596 -1.084 -5.372 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -6.078 -1.959 -5.342 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -6.241 1.676 -4.662 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -5.959 2.192 -6.342 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -7.522 1.476 -5.882 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -6.856 -1.477 -3.075 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.330 -0.623 -3.406 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -6.872 0.266 -3.436 1.00 0.00 H new ATOM 884 N ASP A 57 -6.388 1.873 -8.608 1.00 0.00 N ATOM 885 CA ASP A 57 -5.959 2.990 -9.442 1.00 0.00 C ATOM 886 C ASP A 57 -5.754 4.249 -8.605 1.00 0.00 C ATOM 887 O ASP A 57 -6.682 5.033 -8.408 1.00 0.00 O ATOM 888 CB ASP A 57 -6.988 3.259 -10.541 1.00 0.00 C ATOM 889 CG ASP A 57 -6.409 4.056 -11.694 1.00 0.00 C ATOM 890 OD1 ASP A 57 -5.827 5.132 -11.438 1.00 0.00 O ATOM 891 OD2 ASP A 57 -6.538 3.605 -12.851 1.00 0.00 O ATOM 0 H ASP A 57 -7.315 1.984 -8.198 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.008 2.721 -9.901 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.372 2.310 -10.916 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.834 3.800 -10.118 1.00 0.00 H new ATOM 896 N PHE A 58 -4.532 4.435 -8.115 1.00 0.00 N ATOM 897 CA PHE A 58 -4.206 5.599 -7.299 1.00 0.00 C ATOM 898 C PHE A 58 -4.320 6.886 -8.111 1.00 0.00 C ATOM 899 O PHE A 58 -4.529 7.965 -7.557 1.00 0.00 O ATOM 900 CB PHE A 58 -2.795 5.466 -6.724 1.00 0.00 C ATOM 901 CG PHE A 58 -2.601 4.234 -5.889 1.00 0.00 C ATOM 902 CD1 PHE A 58 -3.002 4.208 -4.563 1.00 0.00 C ATOM 903 CD2 PHE A 58 -2.017 3.100 -6.431 1.00 0.00 C ATOM 904 CE1 PHE A 58 -2.824 3.074 -3.792 1.00 0.00 C ATOM 905 CE2 PHE A 58 -1.837 1.963 -5.665 1.00 0.00 C ATOM 906 CZ PHE A 58 -2.240 1.951 -4.345 1.00 0.00 C ATOM 0 H PHE A 58 -3.752 3.795 -8.269 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.922 5.647 -6.478 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -2.077 5.456 -7.544 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.574 6.344 -6.118 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.459 5.084 -4.126 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -1.699 3.104 -7.463 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.141 3.066 -2.760 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -1.382 1.085 -6.099 1.00 0.00 H new ATOM 0 HZ PHE A 58 -2.099 1.064 -3.745 1.00 0.00 H new ATOM 916 N ASP A 59 -4.184 6.763 -9.426 1.00 0.00 N ATOM 917 CA ASP A 59 -4.274 7.916 -10.316 1.00 0.00 C ATOM 918 C ASP A 59 -5.720 8.387 -10.469 1.00 0.00 C ATOM 919 O ASP A 59 -5.977 9.446 -11.042 1.00 0.00 O ATOM 920 CB ASP A 59 -3.692 7.572 -11.688 1.00 0.00 C ATOM 921 CG ASP A 59 -2.253 7.100 -11.604 1.00 0.00 C ATOM 922 OD1 ASP A 59 -1.481 7.686 -10.817 1.00 0.00 O ATOM 923 OD2 ASP A 59 -1.899 6.144 -12.325 1.00 0.00 O ATOM 0 H ASP A 59 -4.011 5.877 -9.900 1.00 0.00 H new ATOM 0 HA ASP A 59 -3.696 8.727 -9.872 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -4.300 6.796 -12.153 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.747 8.449 -12.333 1.00 0.00 H new ATOM 928 N LEU A 60 -6.662 7.598 -9.957 1.00 0.00 N ATOM 929 CA LEU A 60 -8.073 7.942 -10.042 1.00 0.00 C ATOM 930 C LEU A 60 -8.551 8.610 -8.756 1.00 0.00 C ATOM 931 O LEU A 60 -9.721 8.501 -8.386 1.00 0.00 O ATOM 932 CB LEU A 60 -8.909 6.691 -10.322 1.00 0.00 C ATOM 933 CG LEU A 60 -8.887 6.208 -11.774 1.00 0.00 C ATOM 934 CD1 LEU A 60 -9.600 4.871 -11.904 1.00 0.00 C ATOM 935 CD2 LEU A 60 -9.523 7.245 -12.689 1.00 0.00 C ATOM 0 H LEU A 60 -6.470 6.717 -9.480 1.00 0.00 H new ATOM 0 HA LEU A 60 -8.199 8.647 -10.864 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -8.553 5.884 -9.681 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -9.942 6.892 -10.038 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.849 6.072 -12.076 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.574 4.544 -12.944 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.102 4.131 -11.278 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -10.636 4.979 -11.584 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.499 6.886 -13.718 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.557 7.412 -12.387 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -8.969 8.181 -12.619 1.00 0.00 H new ATOM 1067 N PRO B 68 9.764 0.965 1.747 1.00 0.01 N ATOM 1068 CA PRO B 68 8.583 1.026 2.615 1.00 0.00 C ATOM 1069 C PRO B 68 8.750 0.178 3.873 1.00 0.01 C ATOM 1070 O PRO B 68 9.661 -0.646 3.959 1.00 0.00 O ATOM 1071 CB PRO B 68 7.454 0.465 1.742 1.00 0.01 C ATOM 1072 CG PRO B 68 7.944 0.594 0.342 1.00 0.01 C ATOM 1073 CD PRO B 68 9.436 0.441 0.409 1.00 0.00 C ATOM 0 HA PRO B 68 8.395 2.040 2.969 1.00 0.00 H new ATOM 0 HB2 PRO B 68 7.243 -0.575 1.991 1.00 0.01 H new ATOM 0 HB3 PRO B 68 6.529 1.022 1.889 1.00 0.01 H new ATOM 0 HG2 PRO B 68 7.502 -0.170 -0.298 1.00 0.01 H new ATOM 0 HG3 PRO B 68 7.670 1.561 -0.080 1.00 0.01 H new ATOM 0 HD2 PRO B 68 9.740 -0.600 0.298 1.00 0.00 H new ATOM 0 HD3 PRO B 68 9.935 1.005 -0.379 1.00 0.00 H new ATOM 1081 N PRO B 69 7.865 0.363 4.868 1.00 0.01 N ATOM 1082 CA PRO B 69 7.920 -0.395 6.121 1.00 0.01 C ATOM 1083 C PRO B 69 7.800 -1.895 5.893 1.00 0.01 C ATOM 1084 O PRO B 69 7.700 -2.357 4.756 1.00 0.01 O ATOM 1085 CB PRO B 69 6.712 0.110 6.920 1.00 0.01 C ATOM 1086 CG PRO B 69 5.840 0.806 5.932 1.00 0.00 C ATOM 1087 CD PRO B 69 6.745 1.318 4.848 1.00 0.01 C ATOM 0 HA PRO B 69 8.872 -0.248 6.631 1.00 0.01 H new ATOM 0 HB2 PRO B 69 6.184 -0.716 7.395 1.00 0.01 H new ATOM 0 HB3 PRO B 69 7.023 0.788 7.714 1.00 0.01 H new ATOM 0 HG2 PRO B 69 5.095 0.123 5.524 1.00 0.00 H new ATOM 0 HG3 PRO B 69 5.298 1.626 6.403 1.00 0.00 H new ATOM 0 HD2 PRO B 69 6.245 1.333 3.879 1.00 0.01 H new ATOM 0 HD3 PRO B 69 7.080 2.336 5.050 1.00 0.01 H new ATOM 1095 N GLY B 70 7.808 -2.646 6.984 1.00 0.44 N ATOM 1096 CA GLY B 70 7.696 -4.087 6.895 1.00 0.65 C ATOM 1097 C GLY B 70 9.001 -4.747 6.497 1.00 0.50 C ATOM 1098 O GLY B 70 9.726 -5.259 7.345 1.00 0.56 O ATOM 0 H GLY B 70 7.890 -2.281 7.933 1.00 0.44 H new ATOM 0 HA2 GLY B 70 7.371 -4.483 7.857 1.00 0.65 H new ATOM 0 HA3 GLY B 70 6.926 -4.344 6.168 1.00 0.65 H new