USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 355 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 Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 MET CE :methyl -165:sc= -7.38! (180deg=-7.93!) USER MOD Single : A 12 GLN : amide:sc= -0.356 K(o=-0.36,f=-2.2!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= -0.127 (180deg=-0.127) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.678 K(o=0.68,f=0) USER MOD Single : A 31 TYR OH : rot 130:sc= -2.04! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -125:sc= -1.26 (180deg=-3.07!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0104 USER MOD Single : A 41 GLN : amide:sc= -0.232 X(o=-0.23,f=-0.23) USER MOD Single : A 45 GLN : amide:sc= -0.873 X(o=-0.87,f=-0.47) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 2.026 -6.447 -7.331 1.00 0.00 N ATOM 45 CA GLU A 5 2.853 -5.791 -8.339 1.00 0.00 C ATOM 46 C GLU A 5 2.102 -4.625 -8.974 1.00 0.00 C ATOM 47 O GLU A 5 2.661 -3.543 -9.166 1.00 0.00 O ATOM 48 CB GLU A 5 3.285 -6.790 -9.417 1.00 0.00 C ATOM 49 CG GLU A 5 2.178 -7.730 -9.867 1.00 0.00 C ATOM 50 CD GLU A 5 2.535 -8.487 -11.131 1.00 0.00 C ATOM 51 OE1 GLU A 5 2.948 -7.838 -12.115 1.00 0.00 O ATOM 52 OE2 GLU A 5 2.403 -9.729 -11.137 1.00 0.00 O ATOM 0 HA GLU A 5 3.745 -5.404 -7.846 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.654 -6.239 -10.282 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.118 -7.381 -9.037 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.964 -8.442 -9.070 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.266 -7.157 -10.036 1.00 0.00 H new ATOM 59 N ASP A 6 0.828 -4.846 -9.284 1.00 0.00 N ATOM 60 CA ASP A 6 0.000 -3.808 -9.882 1.00 0.00 C ATOM 61 C ASP A 6 -0.263 -2.701 -8.870 1.00 0.00 C ATOM 62 O ASP A 6 -0.150 -1.515 -9.182 1.00 0.00 O ATOM 63 CB ASP A 6 -1.324 -4.397 -10.373 1.00 0.00 C ATOM 64 CG ASP A 6 -1.283 -4.768 -11.842 1.00 0.00 C ATOM 65 OD1 ASP A 6 -0.640 -5.785 -12.180 1.00 0.00 O ATOM 66 OD2 ASP A 6 -1.892 -4.042 -12.655 1.00 0.00 O ATOM 0 H ASP A 6 0.349 -5.733 -9.131 1.00 0.00 H new ATOM 0 HA ASP A 6 0.532 -3.388 -10.736 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.565 -5.282 -9.784 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.124 -3.675 -10.206 1.00 0.00 H new ATOM 71 N ILE A 7 -0.600 -3.102 -7.650 1.00 0.00 N ATOM 72 CA ILE A 7 -0.865 -2.153 -6.581 1.00 0.00 C ATOM 73 C ILE A 7 0.397 -1.367 -6.245 1.00 0.00 C ATOM 74 O ILE A 7 0.346 -0.159 -6.013 1.00 0.00 O ATOM 75 CB ILE A 7 -1.380 -2.867 -5.314 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.684 -3.606 -5.617 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.581 -1.872 -4.182 1.00 0.00 C ATOM 78 CD1 ILE A 7 -2.965 -4.751 -4.668 1.00 0.00 C ATOM 0 H ILE A 7 -0.696 -4.080 -7.378 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.637 -1.468 -6.931 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.632 -3.595 -4.998 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.512 -2.898 -5.574 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.646 -3.991 -6.636 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.944 -2.395 -3.298 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.633 -1.386 -3.952 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.310 -1.120 -4.484 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.905 -5.229 -4.943 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.157 -5.480 -4.727 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.036 -4.370 -3.649 1.00 0.00 H new ATOM 90 N LYS A 8 1.532 -2.060 -6.232 1.00 0.00 N ATOM 91 CA LYS A 8 2.809 -1.424 -5.938 1.00 0.00 C ATOM 92 C LYS A 8 3.121 -0.365 -6.987 1.00 0.00 C ATOM 93 O LYS A 8 3.491 0.763 -6.658 1.00 0.00 O ATOM 94 CB LYS A 8 3.928 -2.466 -5.894 1.00 0.00 C ATOM 95 CG LYS A 8 4.148 -3.063 -4.514 1.00 0.00 C ATOM 96 CD LYS A 8 5.591 -3.502 -4.320 1.00 0.00 C ATOM 97 CE LYS A 8 5.881 -4.807 -5.046 1.00 0.00 C ATOM 98 NZ LYS A 8 6.289 -5.887 -4.106 1.00 0.00 N ATOM 0 H LYS A 8 1.592 -3.060 -6.422 1.00 0.00 H new ATOM 0 HA LYS A 8 2.741 -0.945 -4.961 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.695 -3.268 -6.595 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.856 -2.006 -6.234 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.885 -2.329 -3.753 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.485 -3.917 -4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.261 -2.724 -4.686 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.795 -3.623 -3.256 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.994 -5.121 -5.597 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.671 -4.646 -5.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.477 -6.759 -4.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.150 -5.599 -3.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.525 -6.058 -3.422 1.00 0.00 H new ATOM 112 N ALA A 9 2.954 -0.732 -8.255 1.00 0.00 N ATOM 113 CA ALA A 9 3.203 0.193 -9.352 1.00 0.00 C ATOM 114 C ALA A 9 2.281 1.402 -9.247 1.00 0.00 C ATOM 115 O ALA A 9 2.697 2.539 -9.475 1.00 0.00 O ATOM 116 CB ALA A 9 3.014 -0.507 -10.689 1.00 0.00 C ATOM 0 H ALA A 9 2.648 -1.661 -8.546 1.00 0.00 H new ATOM 0 HA ALA A 9 4.235 0.539 -9.287 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.204 0.198 -11.499 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.710 -1.342 -10.764 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.992 -0.879 -10.764 1.00 0.00 H new ATOM 122 N LYS A 10 1.025 1.146 -8.889 1.00 0.00 N ATOM 123 CA LYS A 10 0.042 2.211 -8.742 1.00 0.00 C ATOM 124 C LYS A 10 0.455 3.167 -7.629 1.00 0.00 C ATOM 125 O LYS A 10 0.415 4.388 -7.797 1.00 0.00 O ATOM 126 CB LYS A 10 -1.339 1.624 -8.442 1.00 0.00 C ATOM 127 CG LYS A 10 -2.050 1.082 -9.673 1.00 0.00 C ATOM 128 CD LYS A 10 -3.413 1.729 -9.862 1.00 0.00 C ATOM 129 CE LYS A 10 -3.293 3.112 -10.481 1.00 0.00 C ATOM 130 NZ LYS A 10 -4.452 3.430 -11.361 1.00 0.00 N ATOM 0 H LYS A 10 0.666 0.211 -8.696 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.007 2.765 -9.680 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.233 0.822 -7.711 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.960 2.393 -7.983 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.436 1.260 -10.556 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.169 0.003 -9.580 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.032 1.097 -10.499 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.918 1.803 -8.899 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.222 3.859 -9.690 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.371 3.172 -11.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.332 4.381 -11.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.505 2.733 -12.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.330 3.398 -10.804 1.00 0.00 H new ATOM 144 N MET A 11 0.863 2.607 -6.493 1.00 0.00 N ATOM 145 CA MET A 11 1.292 3.419 -5.362 1.00 0.00 C ATOM 146 C MET A 11 2.477 4.287 -5.763 1.00 0.00 C ATOM 147 O MET A 11 2.538 5.466 -5.421 1.00 0.00 O ATOM 148 CB MET A 11 1.673 2.528 -4.178 1.00 0.00 C ATOM 149 CG MET A 11 0.501 1.758 -3.592 1.00 0.00 C ATOM 150 SD MET A 11 1.007 0.230 -2.783 1.00 0.00 S ATOM 151 CE MET A 11 -0.141 0.193 -1.410 1.00 0.00 C ATOM 0 H MET A 11 0.905 1.600 -6.333 1.00 0.00 H new ATOM 0 HA MET A 11 0.465 4.062 -5.062 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.438 1.820 -4.498 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.117 3.146 -3.398 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.020 2.390 -2.873 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.209 1.526 -4.386 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.200 -0.531 -0.670 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.194 1.181 -0.954 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.129 -0.094 -1.770 1.00 0.00 H new ATOM 161 N GLN A 12 3.404 3.697 -6.512 1.00 0.00 N ATOM 162 CA GLN A 12 4.578 4.418 -6.984 1.00 0.00 C ATOM 163 C GLN A 12 4.151 5.590 -7.857 1.00 0.00 C ATOM 164 O GLN A 12 4.662 6.701 -7.718 1.00 0.00 O ATOM 165 CB GLN A 12 5.499 3.485 -7.771 1.00 0.00 C ATOM 166 CG GLN A 12 6.837 4.112 -8.132 1.00 0.00 C ATOM 167 CD GLN A 12 7.138 4.034 -9.617 1.00 0.00 C ATOM 168 OE1 GLN A 12 6.536 3.243 -10.343 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.074 4.857 -10.075 1.00 0.00 N ATOM 0 H GLN A 12 3.363 2.721 -6.804 1.00 0.00 H new ATOM 0 HA GLN A 12 5.125 4.797 -6.121 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.676 2.583 -7.185 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.993 3.176 -8.686 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.841 5.156 -7.819 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.630 3.610 -7.578 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.548 5.496 -9.437 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.319 4.850 -11.065 1.00 0.00 H new ATOM 299 N PRO A 22 1.240 7.016 3.138 1.00 0.00 N ATOM 300 CA PRO A 22 1.012 7.122 4.583 1.00 0.00 C ATOM 301 C PRO A 22 2.052 6.355 5.391 1.00 0.00 C ATOM 302 O PRO A 22 2.226 5.149 5.211 1.00 0.00 O ATOM 303 CB PRO A 22 -0.374 6.501 4.770 1.00 0.00 C ATOM 304 CG PRO A 22 -1.054 6.689 3.458 1.00 0.00 C ATOM 305 CD PRO A 22 0.025 6.596 2.414 1.00 0.00 C ATOM 0 HA PRO A 22 1.083 8.152 4.932 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.303 5.445 5.031 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.922 6.992 5.574 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.816 5.926 3.301 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.557 7.655 3.414 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.120 5.583 2.024 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.181 7.247 1.564 1.00 0.00 H new ATOM 313 N LYS A 23 2.744 7.060 6.280 1.00 0.00 N ATOM 314 CA LYS A 23 3.768 6.440 7.112 1.00 0.00 C ATOM 315 C LYS A 23 3.148 5.669 8.277 1.00 0.00 C ATOM 316 O LYS A 23 3.847 4.957 8.999 1.00 0.00 O ATOM 317 CB LYS A 23 4.741 7.501 7.639 1.00 0.00 C ATOM 318 CG LYS A 23 4.183 8.334 8.785 1.00 0.00 C ATOM 319 CD LYS A 23 4.767 7.905 10.123 1.00 0.00 C ATOM 320 CE LYS A 23 3.810 7.004 10.891 1.00 0.00 C ATOM 321 NZ LYS A 23 3.569 7.501 12.273 1.00 0.00 N ATOM 0 H LYS A 23 2.615 8.059 6.442 1.00 0.00 H new ATOM 0 HA LYS A 23 4.316 5.730 6.492 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.655 7.009 7.972 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.017 8.166 6.820 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.404 9.387 8.612 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.098 8.236 8.812 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.708 7.380 9.958 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.995 8.788 10.721 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.862 6.942 10.357 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.218 5.994 10.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.912 6.860 12.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.470 7.536 12.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.156 8.455 12.232 1.00 0.00 H new ATOM 335 N VAL A 24 1.838 5.810 8.457 1.00 0.00 N ATOM 336 CA VAL A 24 1.142 5.117 9.534 1.00 0.00 C ATOM 337 C VAL A 24 0.545 3.806 9.039 1.00 0.00 C ATOM 338 O VAL A 24 -0.367 3.806 8.215 1.00 0.00 O ATOM 339 CB VAL A 24 0.016 5.982 10.137 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.466 5.390 11.452 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.478 7.419 10.331 1.00 0.00 C ATOM 0 H VAL A 24 1.240 6.395 7.873 1.00 0.00 H new ATOM 0 HA VAL A 24 1.883 4.915 10.308 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.819 5.989 9.436 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.260 6.014 11.862 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.847 4.384 11.280 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.364 5.348 12.158 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.334 8.008 10.757 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.333 7.438 11.006 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.766 7.842 9.368 1.00 0.00 H new ATOM 351 N GLU A 25 1.071 2.692 9.542 1.00 0.00 N ATOM 352 CA GLU A 25 0.600 1.364 9.151 1.00 0.00 C ATOM 353 C GLU A 25 -0.924 1.305 9.059 1.00 0.00 C ATOM 354 O GLU A 25 -1.472 0.777 8.092 1.00 0.00 O ATOM 355 CB GLU A 25 1.097 0.317 10.150 1.00 0.00 C ATOM 356 CG GLU A 25 0.710 -1.106 9.782 1.00 0.00 C ATOM 357 CD GLU A 25 1.497 -2.143 10.559 1.00 0.00 C ATOM 358 OE1 GLU A 25 1.561 -3.304 10.103 1.00 0.00 O ATOM 359 OE2 GLU A 25 2.050 -1.794 11.623 1.00 0.00 O ATOM 0 H GLU A 25 1.828 2.682 10.225 1.00 0.00 H new ATOM 0 HA GLU A 25 1.003 1.151 8.161 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.183 0.382 10.222 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.697 0.550 11.137 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.355 -1.249 9.968 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.871 -1.258 8.715 1.00 0.00 H new ATOM 366 N ALA A 26 -1.604 1.845 10.066 1.00 0.00 N ATOM 367 CA ALA A 26 -3.063 1.841 10.081 1.00 0.00 C ATOM 368 C ALA A 26 -3.622 2.676 8.936 1.00 0.00 C ATOM 369 O ALA A 26 -4.618 2.305 8.309 1.00 0.00 O ATOM 370 CB ALA A 26 -3.572 2.363 11.415 1.00 0.00 C ATOM 0 H ALA A 26 -1.172 2.288 10.877 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.405 0.815 9.948 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.662 2.356 11.416 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.204 1.726 12.219 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.215 3.382 11.567 1.00 0.00 H new ATOM 376 N LYS A 27 -2.961 3.792 8.647 1.00 0.00 N ATOM 377 CA LYS A 27 -3.387 4.657 7.559 1.00 0.00 C ATOM 378 C LYS A 27 -3.116 3.970 6.231 1.00 0.00 C ATOM 379 O LYS A 27 -3.879 4.109 5.276 1.00 0.00 O ATOM 380 CB LYS A 27 -2.657 6.001 7.620 1.00 0.00 C ATOM 381 CG LYS A 27 -3.345 7.102 6.829 1.00 0.00 C ATOM 382 CD LYS A 27 -4.166 8.008 7.732 1.00 0.00 C ATOM 383 CE LYS A 27 -5.596 7.512 7.868 1.00 0.00 C ATOM 384 NZ LYS A 27 -6.163 7.809 9.213 1.00 0.00 N ATOM 0 H LYS A 27 -2.134 4.115 9.149 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.456 4.848 7.656 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.571 6.312 8.661 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.643 5.872 7.241 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.597 7.694 6.301 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.992 6.658 6.072 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.702 8.058 8.717 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.168 9.021 7.328 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.216 7.978 7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.625 6.437 7.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.139 7.454 9.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.587 7.344 9.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.159 8.837 9.372 1.00 0.00 H new ATOM 398 N PHE A 28 -2.027 3.208 6.193 1.00 0.00 N ATOM 399 CA PHE A 28 -1.648 2.468 5.003 1.00 0.00 C ATOM 400 C PHE A 28 -2.631 1.334 4.758 1.00 0.00 C ATOM 401 O PHE A 28 -3.026 1.077 3.623 1.00 0.00 O ATOM 402 CB PHE A 28 -0.232 1.912 5.150 1.00 0.00 C ATOM 403 CG PHE A 28 0.235 1.136 3.952 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.131 -0.245 3.922 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.778 1.788 2.858 1.00 0.00 C ATOM 406 CE1 PHE A 28 0.562 -0.962 2.821 1.00 0.00 C ATOM 407 CE2 PHE A 28 1.210 1.078 1.755 1.00 0.00 C ATOM 408 CZ PHE A 28 1.102 -0.299 1.737 1.00 0.00 C ATOM 0 H PHE A 28 -1.390 3.089 6.981 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.669 3.146 4.150 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.457 2.737 5.329 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.193 1.268 6.028 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.291 -0.767 4.768 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.865 2.864 2.867 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.476 -2.039 2.809 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.632 1.599 0.908 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.440 -0.856 0.876 1.00 0.00 H new ATOM 418 N ILE A 29 -3.030 0.660 5.834 1.00 0.00 N ATOM 419 CA ILE A 29 -3.975 -0.441 5.724 1.00 0.00 C ATOM 420 C ILE A 29 -5.317 0.074 5.217 1.00 0.00 C ATOM 421 O ILE A 29 -5.928 -0.522 4.330 1.00 0.00 O ATOM 422 CB ILE A 29 -4.172 -1.145 7.086 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.848 -1.735 7.575 1.00 0.00 C ATOM 424 CG2 ILE A 29 -5.232 -2.233 6.983 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.715 -1.752 9.083 1.00 0.00 C ATOM 0 H ILE A 29 -2.715 0.857 6.784 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.569 -1.165 5.017 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.513 -0.404 7.809 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.752 -2.753 7.198 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.025 -1.160 7.152 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.354 -2.715 7.953 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.179 -1.790 6.676 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.922 -2.974 6.246 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.753 -2.183 9.359 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.779 -0.733 9.465 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.518 -2.352 9.512 1.00 0.00 H new ATOM 437 N ASN A 30 -5.753 1.205 5.766 1.00 0.00 N ATOM 438 CA ASN A 30 -7.007 1.822 5.347 1.00 0.00 C ATOM 439 C ASN A 30 -6.875 2.374 3.932 1.00 0.00 C ATOM 440 O ASN A 30 -7.814 2.325 3.137 1.00 0.00 O ATOM 441 CB ASN A 30 -7.397 2.943 6.312 1.00 0.00 C ATOM 442 CG ASN A 30 -8.182 2.433 7.504 1.00 0.00 C ATOM 443 OD1 ASN A 30 -9.379 2.163 7.405 1.00 0.00 O ATOM 444 ND2 ASN A 30 -7.509 2.300 8.642 1.00 0.00 N ATOM 0 H ASN A 30 -5.258 1.711 6.500 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.788 1.062 5.358 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.496 3.447 6.662 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.991 3.686 5.780 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -7.984 1.962 9.479 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -6.517 2.536 8.679 1.00 0.00 H new ATOM 451 N TYR A 31 -5.694 2.907 3.639 1.00 0.00 N ATOM 452 CA TYR A 31 -5.398 3.490 2.335 1.00 0.00 C ATOM 453 C TYR A 31 -5.415 2.427 1.236 1.00 0.00 C ATOM 454 O TYR A 31 -6.079 2.592 0.212 1.00 0.00 O ATOM 455 CB TYR A 31 -4.036 4.200 2.407 1.00 0.00 C ATOM 456 CG TYR A 31 -3.221 4.182 1.130 1.00 0.00 C ATOM 457 CD1 TYR A 31 -3.690 4.781 -0.031 1.00 0.00 C ATOM 458 CD2 TYR A 31 -1.970 3.577 1.099 1.00 0.00 C ATOM 459 CE1 TYR A 31 -2.934 4.779 -1.187 1.00 0.00 C ATOM 460 CE2 TYR A 31 -1.209 3.567 -0.051 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.695 4.172 -1.193 1.00 0.00 C ATOM 462 OH TYR A 31 -0.941 4.174 -2.343 1.00 0.00 O ATOM 0 H TYR A 31 -4.916 2.947 4.297 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.169 4.217 2.080 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.202 5.238 2.696 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.447 3.738 3.199 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.660 5.256 -0.030 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.587 3.106 1.992 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.311 5.251 -2.082 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.240 3.090 -0.058 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.034 4.484 -2.139 1.00 0.00 H new ATOM 472 N VAL A 32 -4.684 1.340 1.453 1.00 0.00 N ATOM 473 CA VAL A 32 -4.619 0.255 0.480 1.00 0.00 C ATOM 474 C VAL A 32 -5.966 -0.443 0.336 1.00 0.00 C ATOM 475 O VAL A 32 -6.417 -0.723 -0.774 1.00 0.00 O ATOM 476 CB VAL A 32 -3.557 -0.791 0.868 1.00 0.00 C ATOM 477 CG1 VAL A 32 -3.312 -1.755 -0.283 1.00 0.00 C ATOM 478 CG2 VAL A 32 -2.263 -0.112 1.293 1.00 0.00 C ATOM 0 H VAL A 32 -4.128 1.186 2.294 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.343 0.709 -0.472 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.932 -1.363 1.717 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.559 -2.487 0.009 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.241 -2.269 -0.531 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.961 -1.201 -1.153 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.527 -0.869 1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.880 0.489 0.469 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.455 0.531 2.152 1.00 0.00 H new ATOM 488 N LYS A 33 -6.600 -0.730 1.468 1.00 0.00 N ATOM 489 CA LYS A 33 -7.893 -1.407 1.469 1.00 0.00 C ATOM 490 C LYS A 33 -8.945 -0.600 0.714 1.00 0.00 C ATOM 491 O LYS A 33 -9.840 -1.161 0.087 1.00 0.00 O ATOM 492 CB LYS A 33 -8.363 -1.658 2.903 1.00 0.00 C ATOM 493 CG LYS A 33 -7.956 -3.019 3.446 1.00 0.00 C ATOM 494 CD LYS A 33 -7.380 -2.914 4.850 1.00 0.00 C ATOM 495 CE LYS A 33 -8.000 -3.939 5.786 1.00 0.00 C ATOM 496 NZ LYS A 33 -9.397 -3.581 6.157 1.00 0.00 N ATOM 0 H LYS A 33 -6.241 -0.505 2.396 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.765 -2.362 0.960 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.957 -0.881 3.551 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.449 -1.570 2.942 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.822 -3.681 3.456 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.218 -3.470 2.782 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.300 -3.060 4.813 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.553 -1.911 5.241 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.991 -4.919 5.308 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.394 -4.019 6.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.783 -4.305 6.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.403 -2.658 6.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.982 -3.529 5.299 1.00 0.00 H new ATOM 510 N ASN A 34 -8.847 0.719 0.787 1.00 0.00 N ATOM 511 CA ASN A 34 -9.807 1.584 0.114 1.00 0.00 C ATOM 512 C ASN A 34 -9.517 1.695 -1.382 1.00 0.00 C ATOM 513 O ASN A 34 -10.430 1.627 -2.205 1.00 0.00 O ATOM 514 CB ASN A 34 -9.794 2.977 0.747 1.00 0.00 C ATOM 515 CG ASN A 34 -11.061 3.756 0.456 1.00 0.00 C ATOM 516 OD1 ASN A 34 -11.132 4.507 -0.517 1.00 0.00 O ATOM 517 ND2 ASN A 34 -12.071 3.582 1.301 1.00 0.00 N ATOM 0 H ASN A 34 -8.118 1.212 1.302 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.793 1.136 0.233 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.669 2.882 1.826 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -8.934 3.534 0.375 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.949 4.081 1.156 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.969 2.950 2.095 1.00 0.00 H new ATOM 524 N CYS A 35 -8.249 1.894 -1.726 1.00 0.00 N ATOM 525 CA CYS A 35 -7.850 2.047 -3.123 1.00 0.00 C ATOM 526 C CYS A 35 -7.707 0.713 -3.861 1.00 0.00 C ATOM 527 O CYS A 35 -8.109 0.599 -5.019 1.00 0.00 O ATOM 528 CB CYS A 35 -6.533 2.819 -3.205 1.00 0.00 C ATOM 529 SG CYS A 35 -6.416 3.932 -4.625 1.00 0.00 S ATOM 0 H CYS A 35 -7.480 1.953 -1.059 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.650 2.599 -3.616 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.407 3.399 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.709 2.107 -3.246 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.268 4.541 -4.606 1.00 0.00 H new ATOM 535 N PHE A 36 -7.103 -0.282 -3.214 1.00 0.00 N ATOM 536 CA PHE A 36 -6.885 -1.579 -3.859 1.00 0.00 C ATOM 537 C PHE A 36 -7.711 -2.706 -3.238 1.00 0.00 C ATOM 538 O PHE A 36 -7.705 -3.829 -3.743 1.00 0.00 O ATOM 539 CB PHE A 36 -5.399 -1.935 -3.813 1.00 0.00 C ATOM 540 CG PHE A 36 -4.504 -0.789 -4.191 1.00 0.00 C ATOM 541 CD1 PHE A 36 -3.892 -0.021 -3.214 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.282 -0.476 -5.522 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.074 1.039 -3.557 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.464 0.582 -5.872 1.00 0.00 C ATOM 545 CZ PHE A 36 -2.859 1.341 -4.888 1.00 0.00 C ATOM 0 H PHE A 36 -6.759 -0.219 -2.256 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.219 -1.479 -4.892 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.143 -2.271 -2.808 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.211 -2.772 -4.486 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.056 -0.253 -2.172 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.753 -1.065 -6.295 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.603 1.630 -2.786 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.298 0.815 -6.913 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.220 2.168 -5.159 1.00 0.00 H new ATOM 555 N ARG A 37 -8.421 -2.419 -2.155 1.00 0.00 N ATOM 556 CA ARG A 37 -9.242 -3.435 -1.501 1.00 0.00 C ATOM 557 C ARG A 37 -8.392 -4.603 -1.006 1.00 0.00 C ATOM 558 O ARG A 37 -8.866 -5.737 -0.934 1.00 0.00 O ATOM 559 CB ARG A 37 -10.317 -3.948 -2.462 1.00 0.00 C ATOM 560 CG ARG A 37 -10.993 -2.846 -3.265 1.00 0.00 C ATOM 561 CD ARG A 37 -12.507 -2.911 -3.142 1.00 0.00 C ATOM 562 NE ARG A 37 -13.019 -1.951 -2.166 1.00 0.00 N ATOM 563 CZ ARG A 37 -14.284 -1.536 -2.126 1.00 0.00 C ATOM 564 NH1 ARG A 37 -15.169 -1.995 -3.002 1.00 0.00 N ATOM 565 NH2 ARG A 37 -14.665 -0.661 -1.206 1.00 0.00 N ATOM 0 H ARG A 37 -8.447 -1.500 -1.712 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.720 -2.971 -0.638 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -9.866 -4.663 -3.150 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.074 -4.488 -1.893 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -10.641 -1.874 -2.918 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -10.709 -2.933 -4.314 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.958 -2.715 -4.115 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.804 -3.918 -2.850 1.00 0.00 H new ATOM 0 HE ARG A 37 -12.369 -1.577 -1.475 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.882 -2.670 -3.711 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.136 -1.673 -2.966 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.990 -0.306 -0.529 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.634 -0.343 -1.175 1.00 0.00 H new ATOM 579 N MET A 38 -7.140 -4.323 -0.657 1.00 0.00 N ATOM 580 CA MET A 38 -6.240 -5.358 -0.160 1.00 0.00 C ATOM 581 C MET A 38 -6.620 -5.752 1.265 1.00 0.00 C ATOM 582 O MET A 38 -5.962 -5.356 2.227 1.00 0.00 O ATOM 583 CB MET A 38 -4.786 -4.874 -0.209 1.00 0.00 C ATOM 584 CG MET A 38 -4.110 -5.117 -1.548 1.00 0.00 C ATOM 585 SD MET A 38 -4.021 -6.867 -1.974 1.00 0.00 S ATOM 586 CE MET A 38 -5.482 -7.042 -2.995 1.00 0.00 C ATOM 0 H MET A 38 -6.727 -3.392 -0.709 1.00 0.00 H new ATOM 0 HA MET A 38 -6.334 -6.235 -0.801 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.759 -3.807 0.014 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.217 -5.378 0.573 1.00 0.00 H new ATOM 0 HG2 MET A 38 -4.655 -4.585 -2.328 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.103 -4.702 -1.523 1.00 0.00 H new ATOM 0 HE1 MET A 38 -6.111 -7.838 -2.597 1.00 0.00 H new ATOM 0 HE2 MET A 38 -6.039 -6.105 -2.996 1.00 0.00 H new ATOM 0 HE3 MET A 38 -5.186 -7.289 -4.014 1.00 0.00 H new ATOM 596 N THR A 39 -7.696 -6.526 1.391 1.00 0.00 N ATOM 597 CA THR A 39 -8.180 -6.966 2.698 1.00 0.00 C ATOM 598 C THR A 39 -7.449 -8.217 3.185 1.00 0.00 C ATOM 599 O THR A 39 -7.777 -8.759 4.241 1.00 0.00 O ATOM 600 CB THR A 39 -9.684 -7.236 2.639 1.00 0.00 C ATOM 601 OG1 THR A 39 -9.998 -8.085 1.549 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.514 -5.979 2.496 1.00 0.00 C ATOM 0 H THR A 39 -8.250 -6.862 0.603 1.00 0.00 H new ATOM 0 HA THR A 39 -7.979 -6.164 3.408 1.00 0.00 H new ATOM 0 HB THR A 39 -9.930 -7.707 3.591 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.964 -8.248 1.529 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.571 -6.243 2.460 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.332 -5.324 3.348 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.238 -5.463 1.576 1.00 0.00 H new ATOM 610 N ASP A 40 -6.458 -8.671 2.424 1.00 0.00 N ATOM 611 CA ASP A 40 -5.694 -9.855 2.801 1.00 0.00 C ATOM 612 C ASP A 40 -4.549 -9.474 3.733 1.00 0.00 C ATOM 613 O ASP A 40 -3.714 -8.640 3.390 1.00 0.00 O ATOM 614 CB ASP A 40 -5.146 -10.555 1.555 1.00 0.00 C ATOM 615 CG ASP A 40 -6.005 -11.729 1.128 1.00 0.00 C ATOM 616 OD1 ASP A 40 -6.717 -11.603 0.109 1.00 0.00 O ATOM 617 OD2 ASP A 40 -5.965 -12.773 1.811 1.00 0.00 O ATOM 0 H ASP A 40 -6.166 -8.240 1.547 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.359 -10.542 3.325 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.083 -9.838 0.737 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.132 -10.903 1.753 1.00 0.00 H new ATOM 622 N GLN A 41 -4.519 -10.079 4.917 1.00 0.00 N ATOM 623 CA GLN A 41 -3.475 -9.786 5.894 1.00 0.00 C ATOM 624 C GLN A 41 -2.087 -9.991 5.296 1.00 0.00 C ATOM 625 O GLN A 41 -1.145 -9.273 5.631 1.00 0.00 O ATOM 626 CB GLN A 41 -3.645 -10.669 7.132 1.00 0.00 C ATOM 627 CG GLN A 41 -3.014 -10.087 8.386 1.00 0.00 C ATOM 628 CD GLN A 41 -3.618 -8.753 8.778 1.00 0.00 C ATOM 629 OE1 GLN A 41 -4.826 -8.644 8.992 1.00 0.00 O ATOM 630 NE2 GLN A 41 -2.779 -7.728 8.875 1.00 0.00 N ATOM 0 H GLN A 41 -5.202 -10.772 5.222 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.571 -8.740 6.184 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.708 -10.828 7.311 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.205 -11.646 6.934 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.134 -10.792 9.209 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -1.943 -9.963 8.225 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.785 -7.863 8.689 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.128 -6.806 9.136 1.00 0.00 H new ATOM 639 N GLU A 42 -1.967 -10.967 4.402 1.00 0.00 N ATOM 640 CA GLU A 42 -0.693 -11.252 3.753 1.00 0.00 C ATOM 641 C GLU A 42 -0.308 -10.121 2.806 1.00 0.00 C ATOM 642 O GLU A 42 0.832 -9.651 2.808 1.00 0.00 O ATOM 643 CB GLU A 42 -0.767 -12.574 2.987 1.00 0.00 C ATOM 644 CG GLU A 42 -0.433 -13.790 3.837 1.00 0.00 C ATOM 645 CD GLU A 42 -1.355 -13.936 5.032 1.00 0.00 C ATOM 646 OE1 GLU A 42 -0.863 -14.307 6.119 1.00 0.00 O ATOM 647 OE2 GLU A 42 -2.568 -13.679 4.882 1.00 0.00 O ATOM 0 H GLU A 42 -2.735 -11.572 4.111 1.00 0.00 H new ATOM 0 HA GLU A 42 0.071 -11.335 4.526 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.771 -12.692 2.578 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.081 -12.533 2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.497 -14.688 3.222 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.597 -13.714 4.185 1.00 0.00 H new ATOM 654 N ALA A 43 -1.270 -9.687 1.999 1.00 0.00 N ATOM 655 CA ALA A 43 -1.042 -8.611 1.046 1.00 0.00 C ATOM 656 C ALA A 43 -0.794 -7.292 1.766 1.00 0.00 C ATOM 657 O ALA A 43 0.071 -6.513 1.373 1.00 0.00 O ATOM 658 CB ALA A 43 -2.225 -8.484 0.098 1.00 0.00 C ATOM 0 H ALA A 43 -2.217 -10.066 1.987 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.153 -8.853 0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.040 -7.675 -0.609 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.357 -9.419 -0.447 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.127 -8.267 0.669 1.00 0.00 H new ATOM 664 N ILE A 44 -1.557 -7.053 2.827 1.00 0.00 N ATOM 665 CA ILE A 44 -1.419 -5.832 3.608 1.00 0.00 C ATOM 666 C ILE A 44 -0.068 -5.790 4.312 1.00 0.00 C ATOM 667 O ILE A 44 0.585 -4.747 4.363 1.00 0.00 O ATOM 668 CB ILE A 44 -2.543 -5.703 4.655 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.911 -5.823 3.982 1.00 0.00 C ATOM 670 CG2 ILE A 44 -2.429 -4.381 5.399 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.971 -6.435 4.873 1.00 0.00 C ATOM 0 H ILE A 44 -2.278 -7.690 3.165 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.491 -4.996 2.913 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.439 -6.513 5.377 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -4.240 -4.833 3.667 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.812 -6.428 3.081 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.230 -4.307 6.134 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.466 -4.331 5.906 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.509 -3.557 4.690 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.915 -6.489 4.331 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.664 -7.438 5.168 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -5.099 -5.819 5.763 1.00 0.00 H new ATOM 683 N GLN A 45 0.351 -6.932 4.848 1.00 0.00 N ATOM 684 CA GLN A 45 1.630 -7.023 5.540 1.00 0.00 C ATOM 685 C GLN A 45 2.777 -6.788 4.566 1.00 0.00 C ATOM 686 O GLN A 45 3.712 -6.042 4.859 1.00 0.00 O ATOM 687 CB GLN A 45 1.780 -8.391 6.209 1.00 0.00 C ATOM 688 CG GLN A 45 1.314 -8.415 7.656 1.00 0.00 C ATOM 689 CD GLN A 45 2.092 -7.455 8.534 1.00 0.00 C ATOM 690 OE1 GLN A 45 3.171 -7.782 9.028 1.00 0.00 O ATOM 691 NE2 GLN A 45 1.546 -6.260 8.733 1.00 0.00 N ATOM 0 H GLN A 45 -0.176 -7.805 4.816 1.00 0.00 H new ATOM 0 HA GLN A 45 1.660 -6.253 6.310 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.212 -9.128 5.641 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.826 -8.694 6.168 1.00 0.00 H new ATOM 0 HG2 GLN A 45 0.255 -8.162 7.697 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.416 -9.426 8.050 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.649 -6.031 8.304 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.023 -5.572 9.315 1.00 0.00 H new ATOM 700 N ASP A 46 2.694 -7.422 3.401 1.00 0.00 N ATOM 701 CA ASP A 46 3.721 -7.271 2.379 1.00 0.00 C ATOM 702 C ASP A 46 3.698 -5.858 1.805 1.00 0.00 C ATOM 703 O ASP A 46 4.744 -5.244 1.591 1.00 0.00 O ATOM 704 CB ASP A 46 3.515 -8.295 1.261 1.00 0.00 C ATOM 705 CG ASP A 46 4.824 -8.861 0.746 1.00 0.00 C ATOM 706 OD1 ASP A 46 5.344 -9.813 1.366 1.00 0.00 O ATOM 707 OD2 ASP A 46 5.329 -8.352 -0.276 1.00 0.00 O ATOM 0 H ASP A 46 1.928 -8.044 3.142 1.00 0.00 H new ATOM 0 HA ASP A 46 4.693 -7.446 2.840 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.890 -9.109 1.628 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.976 -7.826 0.438 1.00 0.00 H new ATOM 712 N LEU A 47 2.494 -5.345 1.566 1.00 0.00 N ATOM 713 CA LEU A 47 2.335 -4.002 1.024 1.00 0.00 C ATOM 714 C LEU A 47 2.847 -2.969 2.018 1.00 0.00 C ATOM 715 O LEU A 47 3.465 -1.969 1.638 1.00 0.00 O ATOM 716 CB LEU A 47 0.858 -3.735 0.713 1.00 0.00 C ATOM 717 CG LEU A 47 0.429 -4.006 -0.732 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.829 -2.843 -1.625 1.00 0.00 C ATOM 719 CD2 LEU A 47 1.031 -5.308 -1.244 1.00 0.00 C ATOM 0 H LEU A 47 1.618 -5.838 1.739 1.00 0.00 H new ATOM 0 HA LEU A 47 2.915 -3.925 0.104 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.248 -4.349 1.376 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.637 -2.694 0.950 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.656 -4.107 -0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.519 -3.048 -2.650 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.345 -1.932 -1.274 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.911 -2.715 -1.592 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.711 -5.477 -2.272 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.119 -5.245 -1.208 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.695 -6.135 -0.619 1.00 0.00 H new ATOM 731 N TRP A 48 2.610 -3.229 3.298 1.00 0.00 N ATOM 732 CA TRP A 48 3.068 -2.331 4.339 1.00 0.00 C ATOM 733 C TRP A 48 4.582 -2.407 4.450 1.00 0.00 C ATOM 734 O TRP A 48 5.259 -1.390 4.598 1.00 0.00 O ATOM 735 CB TRP A 48 2.414 -2.666 5.679 1.00 0.00 C ATOM 736 CG TRP A 48 2.817 -1.734 6.781 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.148 -2.077 8.060 1.00 0.00 C ATOM 738 CD2 TRP A 48 2.934 -0.305 6.704 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.462 -0.953 8.784 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.340 0.146 7.974 1.00 0.00 C ATOM 741 CE3 TRP A 48 2.737 0.639 5.686 1.00 0.00 C ATOM 742 CZ2 TRP A 48 3.551 1.494 8.254 1.00 0.00 C ATOM 743 CZ3 TRP A 48 2.949 1.974 5.966 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.353 2.391 7.241 1.00 0.00 C ATOM 0 H TRP A 48 2.106 -4.050 3.634 1.00 0.00 H new ATOM 0 HA TRP A 48 2.780 -1.314 4.074 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.330 -2.636 5.565 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.677 -3.686 5.960 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.161 -3.085 8.446 1.00 0.00 H new ATOM 0 HE1 TRP A 48 3.741 -0.938 9.765 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.425 0.327 4.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 3.860 1.819 9.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.801 2.709 5.189 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.511 3.443 7.428 1.00 0.00 H new ATOM 755 N GLN A 49 5.109 -3.624 4.349 1.00 0.00 N ATOM 756 CA GLN A 49 6.547 -3.834 4.408 1.00 0.00 C ATOM 757 C GLN A 49 7.211 -3.079 3.266 1.00 0.00 C ATOM 758 O GLN A 49 8.299 -2.525 3.417 1.00 0.00 O ATOM 759 CB GLN A 49 6.877 -5.326 4.321 1.00 0.00 C ATOM 760 CG GLN A 49 7.242 -5.947 5.660 1.00 0.00 C ATOM 761 CD GLN A 49 8.670 -5.646 6.070 1.00 0.00 C ATOM 762 OE1 GLN A 49 8.920 -4.763 6.891 1.00 0.00 O ATOM 763 NE2 GLN A 49 9.617 -6.382 5.499 1.00 0.00 N ATOM 0 H GLN A 49 4.561 -4.476 4.226 1.00 0.00 H new ATOM 0 HA GLN A 49 6.925 -3.459 5.359 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.020 -5.856 3.906 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.705 -5.467 3.627 1.00 0.00 H new ATOM 0 HG2 GLN A 49 6.562 -5.576 6.426 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.103 -7.027 5.606 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.364 -7.103 4.824 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.597 -6.226 5.736 1.00 0.00 H new ATOM 772 N TRP A 50 6.526 -3.046 2.125 1.00 0.00 N ATOM 773 CA TRP A 50 7.027 -2.340 0.956 1.00 0.00 C ATOM 774 C TRP A 50 7.043 -0.840 1.222 1.00 0.00 C ATOM 775 O TRP A 50 8.013 -0.154 0.905 1.00 0.00 O ATOM 776 CB TRP A 50 6.162 -2.649 -0.268 1.00 0.00 C ATOM 777 CG TRP A 50 6.634 -1.969 -1.517 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.791 -2.218 -2.199 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.962 -0.927 -2.234 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.879 -1.394 -3.295 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.768 -0.593 -3.338 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.756 -0.244 -2.049 1.00 0.00 C ATOM 783 CZ2 TRP A 50 6.407 0.393 -4.253 1.00 0.00 C ATOM 784 CZ3 TRP A 50 4.399 0.734 -2.957 1.00 0.00 C ATOM 785 CH2 TRP A 50 5.221 1.045 -4.047 1.00 0.00 C ATOM 0 H TRP A 50 5.623 -3.501 1.989 1.00 0.00 H new ATOM 0 HA TRP A 50 8.044 -2.676 0.754 1.00 0.00 H new ATOM 0 HB2 TRP A 50 6.150 -3.726 -0.432 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.135 -2.346 -0.064 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.529 -2.955 -1.918 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.646 -1.381 -3.967 1.00 0.00 H new ATOM 0 HE3 TRP A 50 4.115 -0.477 -1.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 7.040 0.634 -5.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.470 1.268 -2.824 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.913 1.815 -4.739 1.00 0.00 H new ATOM 796 N ARG A 51 5.962 -0.336 1.817 1.00 0.00 N ATOM 797 CA ARG A 51 5.864 1.087 2.136 1.00 0.00 C ATOM 798 C ARG A 51 6.929 1.488 3.152 1.00 0.00 C ATOM 799 O ARG A 51 7.486 2.584 3.087 1.00 0.00 O ATOM 800 CB ARG A 51 4.479 1.423 2.693 1.00 0.00 C ATOM 801 CG ARG A 51 4.023 2.836 2.369 1.00 0.00 C ATOM 802 CD ARG A 51 4.512 3.830 3.410 1.00 0.00 C ATOM 803 NE ARG A 51 5.678 4.579 2.946 1.00 0.00 N ATOM 804 CZ ARG A 51 6.542 5.186 3.757 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.378 5.135 5.073 1.00 0.00 N ATOM 806 NH2 ARG A 51 7.575 5.846 3.250 1.00 0.00 N ATOM 0 H ARG A 51 5.147 -0.888 2.086 1.00 0.00 H new ATOM 0 HA ARG A 51 6.023 1.645 1.213 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.753 0.715 2.293 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.489 1.292 3.775 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.396 3.124 1.386 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.935 2.866 2.318 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.708 4.525 3.654 1.00 0.00 H new ATOM 0 HD3 ARG A 51 4.764 3.299 4.328 1.00 0.00 H new ATOM 0 HE ARG A 51 5.840 4.640 1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.586 4.628 5.469 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.044 5.602 5.688 1.00 0.00 H new ATOM 0 HH21 ARG A 51 7.707 5.888 2.239 1.00 0.00 H new ATOM 0 HH22 ARG A 51 8.237 6.311 3.871 1.00 0.00 H new ATOM 820 N LYS A 52 7.202 0.590 4.093 1.00 0.00 N ATOM 821 CA LYS A 52 8.196 0.840 5.132 1.00 0.00 C ATOM 822 C LYS A 52 9.601 0.832 4.547 1.00 0.00 C ATOM 823 O LYS A 52 10.492 1.532 5.029 1.00 0.00 O ATOM 824 CB LYS A 52 8.085 -0.212 6.237 1.00 0.00 C ATOM 825 CG LYS A 52 6.794 -0.122 7.035 1.00 0.00 C ATOM 826 CD LYS A 52 7.012 -0.498 8.492 1.00 0.00 C ATOM 827 CE LYS A 52 6.681 -1.960 8.744 1.00 0.00 C ATOM 828 NZ LYS A 52 7.431 -2.507 9.909 1.00 0.00 N ATOM 0 H LYS A 52 6.747 -0.321 4.158 1.00 0.00 H new ATOM 0 HA LYS A 52 8.003 1.825 5.558 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.159 -1.204 5.791 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.931 -0.104 6.916 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.398 0.892 6.975 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.047 -0.783 6.596 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.049 -0.306 8.768 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.391 0.132 9.129 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.610 -2.065 8.920 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.916 -2.544 7.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.177 -3.506 10.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.453 -2.431 9.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.187 -1.966 10.763 1.00 0.00 H new ATOM 842 N SER A 53 9.788 0.044 3.496 1.00 0.00 N ATOM 843 CA SER A 53 11.079 -0.049 2.830 1.00 0.00 C ATOM 844 C SER A 53 11.132 0.896 1.634 1.00 0.00 C ATOM 845 O SER A 53 12.199 1.137 1.069 1.00 0.00 O ATOM 846 CB SER A 53 11.341 -1.486 2.375 1.00 0.00 C ATOM 847 OG SER A 53 11.905 -2.258 3.421 1.00 0.00 O ATOM 0 H SER A 53 9.060 -0.541 3.086 1.00 0.00 H new ATOM 0 HA SER A 53 11.853 0.242 3.540 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.408 -1.942 2.045 1.00 0.00 H new ATOM 0 HB3 SER A 53 12.014 -1.482 1.518 1.00 0.00 H new ATOM 0 HG SER A 53 12.061 -3.172 3.105 1.00 0.00 H new ATOM 853 N LEU A 54 9.973 1.429 1.252 1.00 0.00 N ATOM 854 CA LEU A 54 9.892 2.347 0.122 1.00 0.00 C ATOM 855 C LEU A 54 10.663 3.632 0.410 1.00 0.00 C ATOM 856 O LEU A 54 10.907 4.402 -0.543 1.00 0.00 O ATOM 857 CB LEU A 54 8.429 2.670 -0.195 1.00 0.00 C ATOM 858 CG LEU A 54 7.999 2.378 -1.634 1.00 0.00 C ATOM 859 CD1 LEU A 54 6.563 2.822 -1.861 1.00 0.00 C ATOM 860 CD2 LEU A 54 8.934 3.064 -2.619 1.00 0.00 C ATOM 861 OXT LEU A 54 11.016 3.859 1.587 1.00 0.00 O ATOM 0 H LEU A 54 9.080 1.241 1.708 1.00 0.00 H new ATOM 0 HA LEU A 54 10.343 1.863 -0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.792 2.100 0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.252 3.725 0.014 1.00 0.00 H new ATOM 0 HG LEU A 54 8.056 1.302 -1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.274 2.607 -2.890 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.904 2.285 -1.179 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.480 3.893 -1.677 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.613 2.846 -3.638 1.00 0.00 H new ATOM 0 HD22 LEU A 54 8.910 4.141 -2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 54 9.950 2.697 -2.472 1.00 0.00 H new