USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 22 THR OG1 : rot 180:sc= 0.0405 USER MOD Set 1.2: A 25 ASN : amide:sc= -0.414 X(o=-0.37,f=-0.68) USER MOD Single : A 1 MET CE :methyl -161:sc= 0 (180deg=-0.0287) USER MOD Single : A 1 MET N :NH3+ -171:sc= 2.49 (180deg=2.45) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0863 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0949 USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0.857 (180deg=0.691) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -138:sc= 1.69 (180deg=1.06) USER MOD Single : A 29 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0208) USER MOD Single : A 31 GLN : amide:sc= -0.303 K(o=-0.3,f=-2.4!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 41 GLN : amide:sc= 0.513 K(o=0.51,f=-4.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.034 X(o=-0.034,f=-0.27) USER MOD Single : A 55 THR OG1 : rot -62:sc= 1.04 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.413 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.0065) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -143:sc= 0.816 (180deg=0.0306) USER MOD Single : A 65 SER OG : rot 180:sc= 0.031 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.146 -7.230 -4.495 1.00 9.67 N ATOM 2 CA MET A 1 11.107 -7.713 -3.100 1.00 10.38 C ATOM 3 C MET A 1 9.650 -7.927 -2.675 1.00 9.62 C ATOM 4 O MET A 1 8.684 -7.336 -3.114 1.00 9.62 O ATOM 5 CB MET A 1 11.802 -6.736 -2.172 1.00 13.77 C ATOM 6 CG MET A 1 11.180 -5.349 -1.892 1.00 16.29 C ATOM 7 SD MET A 1 12.226 -4.045 -1.199 1.00 17.17 S ATOM 8 CE MET A 1 10.852 -2.905 -1.114 1.00 16.11 C ATOM 0 H1 MET A 1 12.129 -7.230 -4.835 1.00 9.67 H new ATOM 0 H2 MET A 1 10.572 -7.856 -5.095 1.00 9.67 H new ATOM 0 H3 MET A 1 10.764 -6.264 -4.539 1.00 9.67 H new ATOM 0 HA MET A 1 11.639 -8.662 -3.037 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.924 -7.235 -1.211 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.802 -6.567 -2.572 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.768 -4.977 -2.830 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.341 -5.495 -1.211 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.229 -1.886 -1.035 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.245 -2.998 -2.015 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.242 -3.135 -0.240 1.00 16.11 H new ATOM 20 N GLN A 2 9.432 -8.934 -1.759 1.00 9.27 N ATOM 21 CA GLN A 2 8.247 -9.107 -1.011 1.00 9.07 C ATOM 22 C GLN A 2 8.001 -8.037 -0.019 1.00 8.72 C ATOM 23 O GLN A 2 8.809 -7.662 0.773 1.00 8.22 O ATOM 24 CB GLN A 2 8.265 -10.451 -0.289 1.00 14.46 C ATOM 25 CG GLN A 2 8.157 -11.678 -1.317 1.00 17.01 C ATOM 26 CD GLN A 2 8.081 -12.970 -0.483 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.582 -13.036 0.625 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.505 -14.085 -1.018 1.00 19.49 N ATOM 0 H GLN A 2 10.135 -9.644 -1.554 1.00 9.27 H new ATOM 0 HA GLN A 2 7.436 -9.065 -1.738 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.184 -10.541 0.290 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.437 -10.495 0.419 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.273 -11.575 -1.947 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.021 -11.700 -1.981 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.081 -14.045 -1.945 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.498 -14.958 -0.491 1.00 19.49 H new ATOM 37 N ILE A 3 6.792 -7.437 -0.069 1.00 5.87 N ATOM 38 CA ILE A 3 6.344 -6.809 1.150 1.00 5.07 C ATOM 39 C ILE A 3 4.994 -7.388 1.493 1.00 4.01 C ATOM 40 O ILE A 3 4.306 -7.977 0.670 1.00 4.61 O ATOM 41 CB ILE A 3 6.265 -5.278 0.973 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.220 -4.876 -0.155 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.673 -4.798 0.707 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.952 -3.391 -0.208 1.00 10.83 C ATOM 0 H ILE A 3 6.169 -7.383 -0.875 1.00 5.87 H new ATOM 0 HA ILE A 3 7.047 -7.000 1.960 1.00 5.07 H new ATOM 0 HB ILE A 3 5.886 -4.788 1.870 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.594 -5.207 -1.124 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.282 -5.403 0.022 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.670 -3.716 0.574 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.312 -5.058 1.551 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.055 -5.273 -0.197 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.231 -3.179 -0.998 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.550 -3.060 0.749 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.882 -2.861 -0.414 1.00 10.83 H new ATOM 56 N PHE A 4 4.586 -7.331 2.778 1.00 4.55 N ATOM 57 CA PHE A 4 3.327 -7.910 3.316 1.00 4.68 C ATOM 58 C PHE A 4 2.346 -6.813 3.761 1.00 5.30 C ATOM 59 O PHE A 4 2.555 -6.062 4.725 1.00 5.58 O ATOM 60 CB PHE A 4 3.595 -8.797 4.559 1.00 4.83 C ATOM 61 CG PHE A 4 4.605 -9.768 4.210 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.381 -10.738 3.227 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.936 -9.669 4.709 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.377 -11.627 2.812 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.970 -10.487 4.286 1.00 10.61 C ATOM 66 CZ PHE A 4 6.689 -11.411 3.264 1.00 8.90 C ATOM 0 H PHE A 4 5.139 -6.866 3.498 1.00 4.55 H new ATOM 0 HA PHE A 4 2.902 -8.501 2.504 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.929 -8.186 5.398 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.679 -9.297 4.874 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.403 -10.802 2.772 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.149 -8.918 5.455 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.144 -12.457 2.162 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.955 -10.418 4.724 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.500 -11.967 2.817 1.00 8.90 H new ATOM 76 N VAL A 5 1.179 -6.824 3.050 1.00 4.44 N ATOM 77 CA VAL A 5 0.128 -5.864 3.331 1.00 3.87 C ATOM 78 C VAL A 5 -0.806 -6.543 4.291 1.00 4.93 C ATOM 79 O VAL A 5 -1.327 -7.603 4.026 1.00 6.84 O ATOM 80 CB VAL A 5 -0.677 -5.329 2.131 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.476 -4.081 2.591 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.336 -5.150 0.984 1.00 9.13 C ATOM 0 H VAL A 5 0.968 -7.481 2.299 1.00 4.44 H new ATOM 0 HA VAL A 5 0.617 -4.971 3.719 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.450 -5.995 1.747 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.052 -3.689 1.753 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.153 -4.360 3.398 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.785 -3.316 2.945 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.178 -4.771 0.101 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.107 -4.442 1.287 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.796 -6.110 0.752 1.00 9.13 H new ATOM 92 N LYS A 6 -1.065 -5.939 5.477 1.00 6.04 N ATOM 93 CA LYS A 6 -2.105 -6.372 6.424 1.00 6.12 C ATOM 94 C LYS A 6 -3.256 -5.460 6.415 1.00 6.57 C ATOM 95 O LYS A 6 -3.170 -4.327 5.953 1.00 5.76 O ATOM 96 CB LYS A 6 -1.414 -6.433 7.786 1.00 7.45 C ATOM 97 CG LYS A 6 -0.283 -7.498 7.926 1.00 11.12 C ATOM 98 CD LYS A 6 0.446 -7.548 9.329 1.00 14.54 C ATOM 99 CE LYS A 6 -0.454 -7.924 10.437 1.00 18.84 C ATOM 100 NZ LYS A 6 0.251 -8.496 11.561 1.00 20.55 N ATOM 0 H LYS A 6 -0.544 -5.124 5.801 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.521 -7.343 6.156 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.992 -5.452 8.002 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.169 -6.630 8.547 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.708 -8.481 7.724 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.465 -7.310 7.156 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.268 -8.262 9.279 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.883 -6.572 9.539 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.003 -7.042 10.769 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.191 -8.640 10.073 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.429 -8.741 12.309 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.754 -9.354 11.255 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.936 -7.805 11.929 1.00 20.55 H new ATOM 114 N THR A 7 -4.411 -5.987 6.854 1.00 7.41 N ATOM 115 CA THR A 7 -5.739 -5.335 6.657 1.00 7.48 C ATOM 116 C THR A 7 -6.689 -5.912 7.715 1.00 8.75 C ATOM 117 O THR A 7 -6.426 -7.016 8.267 1.00 8.58 O ATOM 118 CB THR A 7 -6.317 -5.535 5.289 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.583 -4.949 5.146 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.406 -7.050 4.932 1.00 9.17 C ATOM 0 H THR A 7 -4.462 -6.874 7.355 1.00 7.41 H new ATOM 0 HA THR A 7 -5.608 -4.258 6.761 1.00 7.48 H new ATOM 0 HB THR A 7 -5.636 -5.036 4.599 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.915 -5.106 4.237 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.829 -7.164 3.934 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.408 -7.489 4.956 1.00 9.17 H new ATOM 0 HG23 THR A 7 -7.043 -7.558 5.656 1.00 9.17 H new ATOM 128 N LEU A 8 -7.837 -5.220 7.946 1.00 9.84 N ATOM 129 CA LEU A 8 -8.487 -5.284 9.257 1.00 14.15 C ATOM 130 C LEU A 8 -9.335 -6.529 9.503 1.00 17.37 C ATOM 131 O LEU A 8 -9.946 -6.846 10.547 1.00 17.01 O ATOM 132 CB LEU A 8 -9.212 -4.006 9.593 1.00 16.63 C ATOM 133 CG LEU A 8 -8.407 -2.690 9.761 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.451 -1.542 9.643 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.699 -2.588 11.093 1.00 18.59 C ATOM 0 H LEU A 8 -8.309 -4.633 7.258 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.665 -5.389 9.965 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.954 -3.837 8.813 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.758 -4.175 10.521 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.624 -2.643 9.004 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.949 -0.581 9.753 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.935 -1.589 8.668 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.201 -1.651 10.426 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.155 -1.645 11.145 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.432 -2.629 11.899 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.998 -3.417 11.197 1.00 18.59 H new ATOM 147 N THR A 9 -9.259 -7.371 8.482 1.00 18.33 N ATOM 148 CA THR A 9 -9.868 -8.681 8.377 1.00 19.24 C ATOM 149 C THR A 9 -9.004 -9.869 8.740 1.00 19.48 C ATOM 150 O THR A 9 -9.418 -11.033 8.915 1.00 23.14 O ATOM 151 CB THR A 9 -10.267 -8.974 6.922 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.161 -8.702 6.105 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.474 -8.039 6.594 1.00 19.70 C ATOM 0 H THR A 9 -8.728 -7.134 7.644 1.00 18.33 H new ATOM 0 HA THR A 9 -10.689 -8.601 9.089 1.00 19.24 H new ATOM 0 HB THR A 9 -10.558 -10.012 6.760 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.392 -8.884 5.170 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.797 -8.209 5.567 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.298 -8.256 7.274 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.171 -6.999 6.712 1.00 19.70 H new ATOM 161 N GLY A 10 -7.672 -9.630 8.905 1.00 19.43 N ATOM 162 CA GLY A 10 -6.711 -10.673 9.166 1.00 18.74 C ATOM 163 C GLY A 10 -6.270 -11.356 7.928 1.00 17.62 C ATOM 164 O GLY A 10 -5.614 -12.445 7.925 1.00 19.74 O ATOM 0 H GLY A 10 -7.262 -8.697 8.855 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.844 -10.247 9.671 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.148 -11.405 9.846 1.00 18.74 H new ATOM 168 N LYS A 11 -6.499 -10.759 6.799 1.00 13.56 N ATOM 169 CA LYS A 11 -5.916 -11.256 5.524 1.00 11.91 C ATOM 170 C LYS A 11 -4.535 -10.705 5.382 1.00 10.18 C ATOM 171 O LYS A 11 -4.160 -9.551 5.832 1.00 9.10 O ATOM 172 CB LYS A 11 -6.932 -11.037 4.379 1.00 13.43 C ATOM 173 CG LYS A 11 -6.631 -11.831 3.096 1.00 16.69 C ATOM 174 CD LYS A 11 -5.866 -10.938 2.039 1.00 17.92 C ATOM 175 CE LYS A 11 -5.356 -11.651 0.818 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.507 -12.272 0.070 1.00 21.93 N ATOM 0 H LYS A 11 -7.080 -9.926 6.702 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.757 -12.334 5.496 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.925 -11.310 4.735 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.962 -9.975 4.135 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.030 -12.707 3.340 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.563 -12.195 2.663 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.534 -10.140 1.716 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -5.021 -10.464 2.538 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -4.826 -10.951 0.172 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -4.641 -12.421 1.108 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.169 -12.646 -0.840 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -6.910 -13.047 0.634 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.238 -11.552 -0.102 1.00 21.93 H new ATOM 190 N THR A 12 -3.617 -11.500 4.819 1.00 9.63 N ATOM 191 CA THR A 12 -2.277 -10.980 4.477 1.00 9.85 C ATOM 192 C THR A 12 -2.149 -10.930 2.982 1.00 11.66 C ATOM 193 O THR A 12 -2.207 -11.956 2.339 1.00 12.33 O ATOM 194 CB THR A 12 -1.088 -11.767 5.082 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.344 -12.178 6.460 1.00 10.91 O ATOM 196 CG2 THR A 12 0.254 -10.965 5.081 1.00 9.63 C ATOM 0 H THR A 12 -3.766 -12.483 4.593 1.00 9.63 H new ATOM 0 HA THR A 12 -2.212 -9.989 4.925 1.00 9.85 H new ATOM 0 HB THR A 12 -0.989 -12.637 4.433 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.571 -12.673 6.803 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.043 -11.576 5.519 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.522 -10.705 4.057 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.134 -10.054 5.667 1.00 9.63 H new ATOM 204 N ILE A 13 -1.901 -9.751 2.392 1.00 10.42 N ATOM 205 CA ILE A 13 -1.728 -9.681 0.933 1.00 11.84 C ATOM 206 C ILE A 13 -0.223 -9.652 0.706 1.00 10.55 C ATOM 207 O ILE A 13 0.487 -8.719 1.062 1.00 11.92 O ATOM 208 CB ILE A 13 -2.293 -8.341 0.289 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.565 -7.797 0.922 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.524 -8.691 -1.176 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.155 -6.557 0.228 1.00 16.46 C ATOM 0 H ILE A 13 -1.818 -8.861 2.882 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.259 -10.519 0.482 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.578 -7.533 0.448 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.317 -8.586 0.926 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.358 -7.549 1.963 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.916 -7.820 -1.701 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.581 -8.995 -1.631 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.241 -9.509 -1.246 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.059 -6.243 0.750 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.425 -5.748 0.247 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.400 -6.801 -0.806 1.00 16.46 H new ATOM 223 N THR A 14 0.288 -10.700 0.148 1.00 9.39 N ATOM 224 CA THR A 14 1.663 -10.683 -0.346 1.00 9.63 C ATOM 225 C THR A 14 1.778 -9.832 -1.562 1.00 11.20 C ATOM 226 O THR A 14 1.037 -10.017 -2.505 1.00 11.63 O ATOM 227 CB THR A 14 2.245 -12.081 -0.585 1.00 10.38 C ATOM 228 OG1 THR A 14 2.322 -12.884 0.616 1.00 16.30 O ATOM 229 CG2 THR A 14 3.692 -11.996 -1.092 1.00 11.66 C ATOM 0 H THR A 14 -0.206 -11.582 0.014 1.00 9.39 H new ATOM 0 HA THR A 14 2.268 -10.243 0.447 1.00 9.63 H new ATOM 0 HB THR A 14 1.567 -12.535 -1.307 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.699 -13.762 0.399 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.081 -13.001 -1.253 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.717 -11.442 -2.031 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.307 -11.484 -0.352 1.00 11.66 H new ATOM 237 N LEU A 15 2.735 -8.901 -1.544 1.00 8.29 N ATOM 238 CA LEU A 15 2.960 -8.149 -2.812 1.00 9.03 C ATOM 239 C LEU A 15 4.401 -8.429 -3.252 1.00 8.59 C ATOM 240 O LEU A 15 5.253 -8.668 -2.389 1.00 7.79 O ATOM 241 CB LEU A 15 2.723 -6.663 -2.666 1.00 11.08 C ATOM 242 CG LEU A 15 1.302 -6.149 -2.310 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.433 -4.638 -2.238 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.249 -6.428 -3.360 1.00 15.27 C ATOM 0 H LEU A 15 3.327 -8.653 -0.751 1.00 8.29 H new ATOM 0 HA LEU A 15 2.242 -8.485 -3.560 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.405 -6.297 -1.899 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.016 -6.191 -3.604 1.00 11.08 H new ATOM 0 HG LEU A 15 0.983 -6.650 -1.396 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.466 -4.200 -1.990 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.159 -4.372 -1.470 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.768 -4.255 -3.202 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.711 -6.034 -3.026 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.533 -5.948 -4.296 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.166 -7.504 -3.515 1.00 15.27 H new ATOM 256 N GLU A 16 4.684 -8.489 -4.561 1.00 11.04 N ATOM 257 CA GLU A 16 6.042 -8.444 -5.014 1.00 11.50 C ATOM 258 C GLU A 16 6.187 -6.992 -5.552 1.00 10.13 C ATOM 259 O GLU A 16 5.314 -6.459 -6.283 1.00 9.83 O ATOM 260 CB GLU A 16 6.248 -9.435 -6.191 1.00 17.22 C ATOM 261 CG GLU A 16 7.540 -9.235 -7.060 1.00 23.33 C ATOM 262 CD GLU A 16 8.843 -9.437 -6.372 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.129 -10.512 -5.739 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.703 -8.506 -6.410 1.00 28.90 O ATOM 0 H GLU A 16 3.986 -8.568 -5.301 1.00 11.04 H new ATOM 0 HA GLU A 16 6.757 -8.705 -4.234 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.263 -10.447 -5.786 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.381 -9.368 -6.849 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.491 -9.921 -7.906 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.523 -8.224 -7.468 1.00 23.33 H new ATOM 271 N VAL A 17 7.189 -6.260 -5.040 1.00 8.99 N ATOM 272 CA VAL A 17 7.357 -4.835 -5.497 1.00 8.85 C ATOM 273 C VAL A 17 8.776 -4.494 -5.798 1.00 8.04 C ATOM 274 O VAL A 17 9.679 -5.172 -5.364 1.00 8.99 O ATOM 275 CB VAL A 17 6.820 -3.863 -4.398 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.323 -3.948 -4.188 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.437 -4.278 -2.996 1.00 10.54 C ATOM 0 H VAL A 17 7.867 -6.587 -4.351 1.00 8.99 H new ATOM 0 HA VAL A 17 6.787 -4.726 -6.420 1.00 8.85 H new ATOM 0 HB VAL A 17 7.093 -2.864 -4.737 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.024 -3.245 -3.411 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.811 -3.701 -5.118 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.055 -4.960 -3.884 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.068 -3.605 -2.222 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.144 -5.300 -2.758 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.524 -4.214 -3.044 1.00 10.54 H new ATOM 287 N GLU A 18 9.045 -3.505 -6.656 1.00 7.29 N ATOM 288 CA GLU A 18 10.393 -2.934 -6.795 1.00 7.08 C ATOM 289 C GLU A 18 10.445 -1.764 -5.844 1.00 6.45 C ATOM 290 O GLU A 18 9.440 -1.087 -5.563 1.00 5.28 O ATOM 291 CB GLU A 18 10.649 -2.494 -8.237 1.00 10.28 C ATOM 292 CG GLU A 18 10.634 -3.737 -9.111 1.00 12.65 C ATOM 293 CD GLU A 18 10.570 -3.366 -10.565 1.00 14.15 C ATOM 294 OE1 GLU A 18 9.700 -2.495 -10.913 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.266 -4.016 -11.424 1.00 18.17 O ATOM 0 H GLU A 18 8.347 -3.081 -7.267 1.00 7.29 H new ATOM 0 HA GLU A 18 11.167 -3.665 -6.559 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.884 -1.789 -8.563 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.609 -1.983 -8.316 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.528 -4.331 -8.922 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.777 -4.359 -8.852 1.00 12.65 H new ATOM 302 N PRO A 19 11.529 -1.389 -5.204 1.00 7.24 N ATOM 303 CA PRO A 19 11.702 -0.282 -4.198 1.00 7.07 C ATOM 304 C PRO A 19 11.314 1.079 -4.870 1.00 6.65 C ATOM 305 O PRO A 19 10.859 1.955 -4.185 1.00 6.37 O ATOM 306 CB PRO A 19 13.183 -0.353 -3.815 1.00 7.61 C ATOM 307 CG PRO A 19 13.812 -1.336 -4.815 1.00 8.16 C ATOM 308 CD PRO A 19 12.671 -2.242 -5.236 1.00 7.49 C ATOM 0 HA PRO A 19 11.071 -0.373 -3.314 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.653 0.628 -3.879 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.308 -0.701 -2.790 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.238 -0.812 -5.671 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.620 -1.905 -4.356 1.00 8.16 H new ATOM 0 HD2 PRO A 19 12.834 -2.654 -6.232 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.559 -3.086 -4.556 1.00 7.49 H new ATOM 316 N SER A 20 11.504 1.222 -6.200 1.00 6.80 N ATOM 317 CA SER A 20 11.155 2.402 -6.892 1.00 6.28 C ATOM 318 C SER A 20 9.665 2.485 -7.277 1.00 8.45 C ATOM 319 O SER A 20 9.245 3.436 -7.917 1.00 7.26 O ATOM 320 CB SER A 20 11.880 2.716 -8.204 1.00 8.57 C ATOM 321 OG SER A 20 13.263 2.611 -8.006 1.00 11.13 O ATOM 0 H SER A 20 11.908 0.497 -6.793 1.00 6.80 H new ATOM 0 HA SER A 20 11.460 3.117 -6.128 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.559 2.026 -8.984 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.625 3.720 -8.542 1.00 8.57 H new ATOM 0 HG SER A 20 13.730 2.810 -8.845 1.00 11.13 H new ATOM 327 N ASP A 21 8.834 1.465 -7.084 1.00 7.50 N ATOM 328 CA ASP A 21 7.430 1.593 -7.387 1.00 7.70 C ATOM 329 C ASP A 21 6.712 2.625 -6.602 1.00 7.08 C ATOM 330 O ASP A 21 6.732 2.611 -5.361 1.00 8.11 O ATOM 331 CB ASP A 21 6.813 0.176 -7.134 1.00 11.00 C ATOM 332 CG ASP A 21 7.017 -0.851 -8.262 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.230 -0.367 -9.416 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.939 -2.078 -8.060 1.00 14.36 O ATOM 0 H ASP A 21 9.114 0.553 -6.722 1.00 7.50 H new ATOM 0 HA ASP A 21 7.321 1.933 -8.417 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.242 -0.229 -6.217 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.743 0.291 -6.962 1.00 11.00 H new ATOM 339 N THR A 22 5.979 3.508 -7.271 1.00 5.37 N ATOM 340 CA THR A 22 4.976 4.466 -6.745 1.00 6.01 C ATOM 341 C THR A 22 3.860 3.849 -5.917 1.00 8.01 C ATOM 342 O THR A 22 3.373 2.798 -6.274 1.00 8.11 O ATOM 343 CB THR A 22 4.449 5.540 -7.614 1.00 8.92 C ATOM 344 OG1 THR A 22 3.742 4.783 -8.660 1.00 10.22 O ATOM 345 CG2 THR A 22 5.514 6.433 -8.229 1.00 9.65 C ATOM 0 H THR A 22 6.069 3.590 -8.284 1.00 5.37 H new ATOM 0 HA THR A 22 5.660 5.003 -6.088 1.00 6.01 H new ATOM 0 HB THR A 22 3.832 6.239 -7.049 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.344 5.407 -9.303 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.038 7.192 -8.850 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.084 6.918 -7.437 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.185 5.831 -8.842 1.00 9.65 H new ATOM 353 N ILE A 23 3.304 4.505 -4.926 1.00 8.32 N ATOM 354 CA ILE A 23 2.201 3.940 -4.135 1.00 9.92 C ATOM 355 C ILE A 23 0.913 3.763 -4.998 1.00 10.01 C ATOM 356 O ILE A 23 0.148 2.817 -4.839 1.00 8.71 O ATOM 357 CB ILE A 23 1.922 4.663 -2.867 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.213 4.772 -1.974 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.827 4.012 -2.026 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.725 3.407 -1.463 1.00 12.30 C ATOM 0 H ILE A 23 3.590 5.440 -4.635 1.00 8.32 H new ATOM 0 HA ILE A 23 2.544 2.953 -3.825 1.00 9.92 H new ATOM 0 HB ILE A 23 1.581 5.651 -3.177 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.003 5.256 -2.549 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.001 5.415 -1.120 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.675 4.591 -1.115 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.101 3.983 -2.597 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.124 2.996 -1.765 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.617 3.557 -0.855 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.951 2.930 -0.861 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.969 2.769 -2.312 1.00 12.30 H new ATOM 372 N GLU A 24 0.705 4.571 -6.039 1.00 9.54 N ATOM 373 CA GLU A 24 -0.271 4.303 -7.065 1.00 11.81 C ATOM 374 C GLU A 24 -0.138 2.943 -7.710 1.00 11.14 C ATOM 375 O GLU A 24 -1.090 2.150 -7.753 1.00 10.62 O ATOM 376 CB GLU A 24 -0.009 5.448 -8.105 1.00 19.24 C ATOM 377 CG GLU A 24 -0.938 5.518 -9.304 1.00 27.76 C ATOM 378 CD GLU A 24 -0.762 6.785 -10.145 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.211 6.999 -10.903 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.611 7.716 -9.985 1.00 34.80 O ATOM 0 H GLU A 24 1.223 5.438 -6.184 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.281 4.286 -6.656 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.062 6.401 -7.579 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.012 5.344 -8.473 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.768 4.646 -9.936 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.970 5.463 -8.957 1.00 27.76 H new ATOM 387 N ASN A 25 1.075 2.563 -8.060 1.00 9.43 N ATOM 388 CA ASN A 25 1.506 1.239 -8.623 1.00 10.96 C ATOM 389 C ASN A 25 1.279 0.190 -7.550 1.00 9.68 C ATOM 390 O ASN A 25 0.779 -0.845 -7.865 1.00 9.33 O ATOM 391 CB ASN A 25 2.909 1.169 -9.247 1.00 16.78 C ATOM 392 CG ASN A 25 2.807 1.834 -10.629 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.943 1.406 -11.373 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.536 2.974 -10.853 1.00 24.70 N ATOM 0 H ASN A 25 1.866 3.199 -7.962 1.00 9.43 H new ATOM 0 HA ASN A 25 0.888 1.051 -9.501 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.638 1.685 -8.621 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.242 0.135 -9.338 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.370 3.529 -11.693 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.244 3.267 -10.180 1.00 24.70 H new ATOM 401 N VAL A 26 1.568 0.451 -6.268 1.00 6.52 N ATOM 402 CA VAL A 26 1.206 -0.479 -5.171 1.00 5.53 C ATOM 403 C VAL A 26 -0.297 -0.693 -5.146 1.00 4.42 C ATOM 404 O VAL A 26 -0.772 -1.851 -5.128 1.00 3.40 O ATOM 405 CB VAL A 26 1.760 -0.018 -3.818 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.544 -1.188 -2.864 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.277 0.203 -3.900 1.00 8.12 C ATOM 0 H VAL A 26 2.050 1.295 -5.958 1.00 6.52 H new ATOM 0 HA VAL A 26 1.677 -1.443 -5.366 1.00 5.53 H new ATOM 0 HB VAL A 26 1.274 0.907 -3.507 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.919 -0.925 -1.875 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.480 -1.414 -2.800 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.079 -2.063 -3.234 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.650 0.530 -2.929 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.766 -0.730 -4.181 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.494 0.966 -4.648 1.00 8.12 H new ATOM 417 N LYS A 27 -1.133 0.379 -5.062 1.00 2.64 N ATOM 418 CA LYS A 27 -2.602 0.241 -5.012 1.00 4.14 C ATOM 419 C LYS A 27 -3.191 -0.433 -6.180 1.00 5.58 C ATOM 420 O LYS A 27 -4.212 -1.068 -6.179 1.00 4.11 O ATOM 421 CB LYS A 27 -3.254 1.631 -4.805 1.00 3.97 C ATOM 422 CG LYS A 27 -2.828 2.225 -3.468 1.00 7.45 C ATOM 423 CD LYS A 27 -3.553 3.595 -3.274 1.00 9.02 C ATOM 424 CE LYS A 27 -2.965 4.445 -2.139 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.873 5.503 -1.925 1.00 15.47 N ATOM 0 H LYS A 27 -0.807 1.345 -5.028 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.815 -0.410 -4.164 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.965 2.300 -5.616 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.340 1.539 -4.840 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.081 1.545 -2.655 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.747 2.363 -3.443 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.500 4.160 -4.205 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.608 3.413 -3.071 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.840 3.851 -1.234 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.980 4.826 -2.409 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.347 6.389 -1.784 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.496 5.599 -2.752 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.447 5.303 -1.081 1.00 15.47 H new ATOM 439 N ALA A 28 -2.493 -0.294 -7.337 1.00 6.61 N ATOM 440 CA ALA A 28 -2.825 -0.902 -8.625 1.00 7.74 C ATOM 441 C ALA A 28 -2.533 -2.404 -8.625 1.00 9.17 C ATOM 442 O ALA A 28 -3.255 -3.255 -9.168 1.00 11.45 O ATOM 443 CB ALA A 28 -2.067 -0.253 -9.793 1.00 7.68 C ATOM 0 H ALA A 28 -1.647 0.274 -7.385 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.893 -0.734 -8.766 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.349 -0.741 -10.726 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.319 0.806 -9.847 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.994 -0.363 -9.636 1.00 7.68 H new ATOM 449 N LYS A 29 -1.463 -2.811 -7.898 1.00 8.96 N ATOM 450 CA LYS A 29 -1.211 -4.201 -7.575 1.00 7.90 C ATOM 451 C LYS A 29 -2.171 -4.796 -6.509 1.00 6.92 C ATOM 452 O LYS A 29 -2.536 -5.957 -6.681 1.00 6.87 O ATOM 453 CB LYS A 29 0.204 -4.469 -7.003 1.00 10.28 C ATOM 454 CG LYS A 29 1.345 -4.045 -7.898 1.00 14.94 C ATOM 455 CD LYS A 29 2.725 -4.068 -7.092 1.00 19.69 C ATOM 456 CE LYS A 29 3.849 -3.298 -7.904 1.00 22.63 C ATOM 457 NZ LYS A 29 4.090 -3.879 -9.208 1.00 24.98 N ATOM 0 H LYS A 29 -0.762 -2.169 -7.528 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.352 -4.672 -8.548 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.298 -3.950 -6.049 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.300 -5.535 -6.797 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.408 -4.712 -8.758 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.159 -3.043 -8.285 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.591 -3.605 -6.115 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.035 -5.098 -6.917 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.556 -2.255 -8.024 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.776 -3.305 -7.330 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.900 -3.404 -9.655 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.297 -4.893 -9.103 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.246 -3.758 -9.803 1.00 24.98 H new ATOM 471 N ILE A 30 -2.657 -4.085 -5.483 1.00 4.57 N ATOM 472 CA ILE A 30 -3.724 -4.416 -4.610 1.00 5.58 C ATOM 473 C ILE A 30 -5.039 -4.555 -5.358 1.00 7.26 C ATOM 474 O ILE A 30 -5.760 -5.497 -5.083 1.00 9.46 O ATOM 475 CB ILE A 30 -3.798 -3.478 -3.335 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.469 -3.649 -2.594 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.037 -3.752 -2.455 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.269 -2.659 -1.450 1.00 2.00 C ATOM 0 H ILE A 30 -2.253 -3.179 -5.244 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.509 -5.404 -4.202 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.931 -2.437 -3.629 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.412 -4.663 -2.198 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.650 -3.538 -3.305 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.031 -3.078 -1.598 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.942 -3.587 -3.040 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.014 -4.784 -2.105 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.306 -2.843 -0.974 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.292 -1.642 -1.841 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.066 -2.784 -0.717 1.00 2.00 H new ATOM 490 N GLN A 31 -5.355 -3.635 -6.314 1.00 7.06 N ATOM 491 CA GLN A 31 -6.430 -3.782 -7.266 1.00 8.67 C ATOM 492 C GLN A 31 -6.275 -5.031 -8.057 1.00 10.90 C ATOM 493 O GLN A 31 -7.255 -5.746 -8.182 1.00 9.63 O ATOM 494 CB GLN A 31 -6.481 -2.530 -8.139 1.00 9.12 C ATOM 495 CG GLN A 31 -7.740 -2.374 -9.038 1.00 10.76 C ATOM 496 CD GLN A 31 -7.597 -1.120 -9.901 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.489 -0.541 -9.962 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.733 -0.612 -10.439 1.00 14.76 N ATOM 0 H GLN A 31 -4.841 -2.761 -6.424 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.384 -3.877 -6.747 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.412 -1.657 -7.491 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.599 -2.522 -8.779 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.859 -3.253 -9.672 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.635 -2.303 -8.420 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.610 -1.127 -10.360 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.711 0.285 -10.923 1.00 14.76 H new ATOM 507 N ASP A 32 -5.096 -5.365 -8.545 1.00 10.93 N ATOM 508 CA ASP A 32 -4.784 -6.620 -9.272 1.00 14.01 C ATOM 509 C ASP A 32 -4.981 -7.879 -8.441 1.00 14.04 C ATOM 510 O ASP A 32 -5.380 -8.941 -8.918 1.00 13.39 O ATOM 511 CB ASP A 32 -3.387 -6.427 -9.911 1.00 18.01 C ATOM 512 CG ASP A 32 -3.142 -7.441 -11.007 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.045 -7.754 -11.817 1.00 26.29 O ATOM 514 OD2 ASP A 32 -1.964 -7.866 -11.081 1.00 25.17 O ATOM 0 H ASP A 32 -4.283 -4.756 -8.452 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.504 -6.803 -10.070 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.307 -5.420 -10.319 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.617 -6.522 -9.145 1.00 18.01 H new ATOM 519 N LYS A 33 -4.708 -7.867 -7.106 1.00 14.22 N ATOM 520 CA LYS A 33 -4.920 -8.994 -6.239 1.00 14.00 C ATOM 521 C LYS A 33 -6.334 -9.227 -5.752 1.00 12.37 C ATOM 522 O LYS A 33 -6.848 -10.323 -6.010 1.00 12.17 O ATOM 523 CB LYS A 33 -3.929 -8.867 -5.073 1.00 18.62 C ATOM 524 CG LYS A 33 -2.450 -8.848 -5.408 1.00 24.00 C ATOM 525 CD LYS A 33 -1.890 -10.331 -5.585 1.00 27.61 C ATOM 526 CE LYS A 33 -0.465 -10.374 -5.939 1.00 27.64 C ATOM 527 NZ LYS A 33 0.037 -11.747 -5.871 1.00 30.06 N ATOM 0 H LYS A 33 -4.331 -7.050 -6.625 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.743 -9.887 -6.838 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.163 -7.950 -4.532 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.108 -9.696 -4.388 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.287 -8.281 -6.325 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.900 -8.339 -4.617 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.044 -10.883 -4.658 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.465 -10.840 -6.359 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.321 -9.977 -6.944 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.104 -9.738 -5.261 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.046 -11.761 -6.124 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.083 -12.113 -4.905 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.495 -12.344 -6.536 1.00 30.06 H new ATOM 541 N GLU A 34 -6.872 -8.150 -5.209 1.00 10.11 N ATOM 542 CA GLU A 34 -8.039 -8.242 -4.414 1.00 10.07 C ATOM 543 C GLU A 34 -9.306 -7.601 -4.992 1.00 9.32 C ATOM 544 O GLU A 34 -10.430 -7.759 -4.495 1.00 11.61 O ATOM 545 CB GLU A 34 -7.726 -7.515 -3.102 1.00 14.77 C ATOM 546 CG GLU A 34 -6.672 -8.304 -2.237 1.00 18.75 C ATOM 547 CD GLU A 34 -7.023 -9.715 -1.789 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.704 -9.868 -0.729 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.662 -10.669 -2.471 1.00 21.95 O ATOM 0 H GLU A 34 -6.502 -7.206 -5.317 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.264 -9.305 -4.322 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.344 -6.518 -3.320 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.644 -7.386 -2.529 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.745 -8.357 -2.808 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.464 -7.713 -1.345 1.00 18.75 H new ATOM 556 N GLY A 35 -9.098 -6.817 -6.066 1.00 7.22 N ATOM 557 CA GLY A 35 -10.223 -6.129 -6.714 1.00 6.29 C ATOM 558 C GLY A 35 -10.564 -4.808 -6.153 1.00 6.93 C ATOM 559 O GLY A 35 -11.656 -4.400 -6.434 1.00 7.41 O ATOM 0 H GLY A 35 -8.187 -6.649 -6.492 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.991 -6.007 -7.772 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.103 -6.769 -6.652 1.00 6.29 H new ATOM 563 N ILE A 36 -9.748 -4.236 -5.276 1.00 5.86 N ATOM 564 CA ILE A 36 -10.055 -3.013 -4.547 1.00 6.07 C ATOM 565 C ILE A 36 -9.817 -1.732 -5.429 1.00 6.36 C ATOM 566 O ILE A 36 -8.679 -1.639 -5.818 1.00 6.18 O ATOM 567 CB ILE A 36 -9.295 -2.819 -3.248 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.140 -4.183 -2.509 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.060 -1.778 -2.396 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.334 -3.995 -1.203 1.00 9.49 C ATOM 0 H ILE A 36 -8.831 -4.620 -5.047 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.108 -3.138 -4.297 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.288 -2.448 -3.437 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.123 -4.595 -2.282 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -8.635 -4.900 -3.156 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.533 -1.620 -1.455 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.120 -0.836 -2.941 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.066 -2.144 -2.192 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.233 -4.955 -0.696 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.345 -3.603 -1.439 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.856 -3.294 -0.551 1.00 9.49 H new ATOM 582 N PRO A 37 -10.694 -0.849 -5.830 1.00 8.65 N ATOM 583 CA PRO A 37 -10.420 0.490 -6.296 1.00 9.18 C ATOM 584 C PRO A 37 -9.290 1.258 -5.555 1.00 9.85 C ATOM 585 O PRO A 37 -9.363 1.229 -4.310 1.00 8.51 O ATOM 586 CB PRO A 37 -11.803 1.109 -6.042 1.00 11.42 C ATOM 587 CG PRO A 37 -12.783 0.075 -6.397 1.00 9.27 C ATOM 588 CD PRO A 37 -12.121 -1.142 -5.792 1.00 8.33 C ATOM 0 HA PRO A 37 -10.036 0.522 -7.316 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.911 1.407 -4.999 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.946 2.005 -6.646 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.766 0.270 -5.968 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.918 -0.018 -7.475 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.463 -1.311 -4.771 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.355 -2.043 -6.360 1.00 8.33 H new ATOM 596 N PRO A 38 -8.262 1.842 -6.217 1.00 8.71 N ATOM 597 CA PRO A 38 -7.172 2.565 -5.520 1.00 9.08 C ATOM 598 C PRO A 38 -7.667 3.754 -4.726 1.00 9.28 C ATOM 599 O PRO A 38 -7.011 4.213 -3.726 1.00 6.50 O ATOM 600 CB PRO A 38 -6.309 3.073 -6.617 1.00 10.31 C ATOM 601 CG PRO A 38 -6.368 1.973 -7.721 1.00 10.81 C ATOM 602 CD PRO A 38 -7.804 1.436 -7.553 1.00 12.00 C ATOM 0 HA PRO A 38 -6.674 1.903 -4.812 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.672 4.030 -6.993 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.287 3.232 -6.273 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.198 2.383 -8.717 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.620 1.196 -7.565 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.459 1.840 -8.324 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.824 0.351 -7.654 1.00 12.00 H new ATOM 610 N ASP A 39 -8.823 4.343 -5.137 1.00 11.20 N ATOM 611 CA ASP A 39 -9.287 5.612 -4.490 1.00 14.96 C ATOM 612 C ASP A 39 -9.759 5.264 -3.051 1.00 13.99 C ATOM 613 O ASP A 39 -9.614 6.012 -2.069 1.00 13.75 O ATOM 614 CB ASP A 39 -10.444 6.200 -5.262 1.00 24.16 C ATOM 615 CG ASP A 39 -10.030 6.438 -6.684 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.057 7.197 -7.000 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.672 5.854 -7.608 1.00 35.55 O ATOM 0 H ASP A 39 -9.428 3.985 -5.876 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.476 6.340 -4.472 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.298 5.523 -5.229 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.762 7.136 -4.803 1.00 24.16 H new ATOM 622 N GLN A 40 -10.150 4.026 -2.805 1.00 11.60 N ATOM 623 CA GLN A 40 -10.588 3.530 -1.478 1.00 10.76 C ATOM 624 C GLN A 40 -9.492 3.195 -0.497 1.00 8.01 C ATOM 625 O GLN A 40 -9.625 3.285 0.702 1.00 8.96 O ATOM 626 CB GLN A 40 -11.435 2.210 -1.687 1.00 11.14 C ATOM 627 CG GLN A 40 -12.791 2.426 -2.446 1.00 14.85 C ATOM 628 CD GLN A 40 -13.525 1.112 -2.533 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.338 0.206 -1.708 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.475 1.032 -3.472 1.00 18.16 N ATOM 0 H GLN A 40 -10.179 3.307 -3.528 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.147 4.359 -1.045 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.833 1.490 -2.241 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.644 1.768 -0.713 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.401 3.163 -1.923 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.604 2.818 -3.445 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.602 1.796 -4.136 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.072 0.207 -3.524 1.00 18.16 H new ATOM 639 N GLN A 41 -8.309 2.831 -1.051 1.00 6.52 N ATOM 640 CA GLN A 41 -7.201 2.314 -0.359 1.00 3.87 C ATOM 641 C GLN A 41 -6.379 3.422 0.272 1.00 4.79 C ATOM 642 O GLN A 41 -5.864 4.313 -0.379 1.00 6.34 O ATOM 643 CB GLN A 41 -6.282 1.536 -1.334 1.00 4.20 C ATOM 644 CG GLN A 41 -6.962 0.275 -1.916 1.00 3.20 C ATOM 645 CD GLN A 41 -5.994 -0.286 -2.921 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.801 -0.400 -2.577 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.324 -0.613 -4.177 1.00 7.13 N ATOM 0 H GLN A 41 -8.138 2.912 -2.053 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.584 1.655 0.421 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.986 2.194 -2.151 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.370 1.244 -0.813 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.176 -0.451 -1.132 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.913 0.525 -2.386 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.292 -0.530 -4.488 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.607 -0.945 -4.823 1.00 7.13 H new ATOM 656 N ARG A 42 -6.166 3.322 1.622 1.00 5.73 N ATOM 657 CA ARG A 42 -5.220 4.198 2.437 1.00 6.97 C ATOM 658 C ARG A 42 -4.124 3.216 3.036 1.00 7.15 C ATOM 659 O ARG A 42 -4.446 2.421 3.899 1.00 7.33 O ATOM 660 CB ARG A 42 -5.868 4.968 3.556 1.00 13.23 C ATOM 661 CG ARG A 42 -6.671 6.228 3.097 1.00 21.27 C ATOM 662 CD ARG A 42 -7.326 6.896 4.306 1.00 26.14 C ATOM 663 NE ARG A 42 -7.845 8.268 3.877 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.532 9.085 4.722 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.322 8.634 5.686 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.541 10.366 4.433 1.00 36.39 N ATOM 0 H ARG A 42 -6.646 2.627 2.194 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.814 4.964 1.777 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.540 4.302 4.097 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.096 5.281 4.259 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.005 6.932 2.598 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.433 5.941 2.372 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.144 6.282 4.682 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.606 7.000 5.118 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.670 8.583 2.923 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.438 7.630 5.822 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.814 9.291 6.291 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.048 10.706 3.607 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.041 11.021 5.034 1.00 36.39 H new ATOM 680 N LEU A 43 -2.949 3.314 2.480 1.00 4.65 N ATOM 681 CA LEU A 43 -1.852 2.413 2.896 1.00 3.51 C ATOM 682 C LEU A 43 -1.037 3.151 4.022 1.00 5.56 C ATOM 683 O LEU A 43 -0.713 4.366 3.929 1.00 4.19 O ATOM 684 CB LEU A 43 -0.962 2.030 1.713 1.00 3.74 C ATOM 685 CG LEU A 43 -1.601 1.033 0.716 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.812 0.968 -0.584 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.663 -0.299 1.307 1.00 6.41 C ATOM 0 H LEU A 43 -2.705 3.985 1.752 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.257 1.477 3.280 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.689 2.937 1.173 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.038 1.597 2.097 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.608 1.386 0.495 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.287 0.259 -1.263 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.791 1.955 -1.047 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.207 0.643 -0.375 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.114 -0.992 0.597 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.656 -0.636 1.552 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.266 -0.267 2.215 1.00 6.41 H new ATOM 699 N ILE A 44 -0.665 2.358 5.040 1.00 4.58 N ATOM 700 CA ILE A 44 -0.244 2.901 6.340 1.00 5.55 C ATOM 701 C ILE A 44 1.076 2.270 6.750 1.00 5.46 C ATOM 702 O ILE A 44 1.196 1.058 6.734 1.00 6.04 O ATOM 703 CB ILE A 44 -1.314 2.708 7.436 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.701 3.292 7.160 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.766 3.183 8.774 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.682 4.799 7.248 1.00 13.90 C ATOM 0 H ILE A 44 -0.648 1.340 4.987 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.113 3.977 6.227 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.506 1.635 7.451 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.037 2.986 6.169 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.417 2.891 7.877 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.523 3.046 9.546 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.122 2.605 9.029 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.504 4.239 8.706 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.680 5.188 7.048 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.369 5.101 8.247 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.983 5.198 6.513 1.00 13.90 H new ATOM 718 N PHE A 45 2.097 3.048 7.140 1.00 6.75 N ATOM 719 CA PHE A 45 3.381 2.490 7.582 1.00 4.70 C ATOM 720 C PHE A 45 4.081 3.497 8.550 1.00 6.34 C ATOM 721 O PHE A 45 4.167 4.736 8.311 1.00 5.45 O ATOM 722 CB PHE A 45 4.262 2.222 6.285 1.00 5.51 C ATOM 723 CG PHE A 45 5.681 1.865 6.667 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.010 0.523 6.940 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.628 2.831 6.644 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.344 0.159 7.189 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.996 2.461 6.886 1.00 6.64 C ATOM 728 CZ PHE A 45 8.316 1.155 7.214 1.00 6.84 C ATOM 0 H PHE A 45 2.057 4.067 7.158 1.00 6.75 H new ATOM 0 HA PHE A 45 3.242 1.555 8.125 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.823 1.413 5.702 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.263 3.108 5.650 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.235 -0.228 6.958 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.362 3.859 6.448 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.610 -0.874 7.358 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.776 3.204 6.812 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.330 0.906 7.492 1.00 6.84 H new ATOM 738 N ALA A 46 4.666 2.997 9.654 1.00 6.53 N ATOM 739 CA ALA A 46 5.378 3.763 10.663 1.00 7.15 C ATOM 740 C ALA A 46 4.734 5.013 11.237 1.00 9.00 C ATOM 741 O ALA A 46 5.362 6.069 11.398 1.00 11.15 O ATOM 742 CB ALA A 46 6.897 3.993 10.224 1.00 8.99 C ATOM 0 H ALA A 46 4.647 1.999 9.866 1.00 6.53 H new ATOM 0 HA ALA A 46 5.324 3.113 11.536 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.414 4.568 10.992 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.390 3.029 10.099 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.925 4.539 9.281 1.00 8.99 H new ATOM 748 N GLY A 47 3.422 4.908 11.555 1.00 9.35 N ATOM 749 CA GLY A 47 2.546 6.019 11.961 1.00 11.68 C ATOM 750 C GLY A 47 2.091 6.964 10.916 1.00 11.14 C ATOM 751 O GLY A 47 1.364 7.948 11.217 1.00 13.93 O ATOM 0 H GLY A 47 2.933 4.013 11.533 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.661 5.591 12.432 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.068 6.594 12.726 1.00 11.68 H new ATOM 755 N LYS A 48 2.451 6.659 9.656 1.00 10.47 N ATOM 756 CA LYS A 48 2.290 7.560 8.556 1.00 8.82 C ATOM 757 C LYS A 48 1.449 7.012 7.411 1.00 7.68 C ATOM 758 O LYS A 48 1.565 5.856 7.084 1.00 6.47 O ATOM 759 CB LYS A 48 3.693 8.047 7.983 1.00 9.74 C ATOM 760 CG LYS A 48 3.737 8.810 6.633 1.00 14.14 C ATOM 761 CD LYS A 48 5.111 9.044 6.093 1.00 16.32 C ATOM 762 CE LYS A 48 5.842 10.190 6.779 1.00 20.04 C ATOM 763 NZ LYS A 48 7.157 10.536 6.146 1.00 23.92 N ATOM 0 H LYS A 48 2.864 5.764 9.395 1.00 10.47 H new ATOM 0 HA LYS A 48 1.745 8.404 8.980 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.150 8.688 8.737 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.329 7.168 7.884 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.162 8.250 5.896 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.242 9.773 6.759 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.697 8.131 6.203 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.043 9.253 5.025 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.202 11.073 6.771 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.010 9.928 7.823 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.596 11.323 6.665 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.785 9.708 6.176 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.003 10.818 5.157 1.00 23.92 H new ATOM 777 N GLN A 49 0.561 7.772 6.834 1.00 8.89 N ATOM 778 CA GLN A 49 -0.212 7.462 5.676 1.00 7.18 C ATOM 779 C GLN A 49 0.593 7.836 4.501 1.00 8.23 C ATOM 780 O GLN A 49 0.849 9.049 4.282 1.00 9.70 O ATOM 781 CB GLN A 49 -1.584 8.215 5.601 1.00 11.67 C ATOM 782 CG GLN A 49 -2.335 7.984 4.323 1.00 15.82 C ATOM 783 CD GLN A 49 -3.599 8.782 4.531 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.383 8.512 5.474 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.879 9.794 3.681 1.00 20.67 N ATOM 0 H GLN A 49 0.346 8.701 7.196 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.450 6.399 5.714 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.206 7.900 6.439 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.408 9.284 5.719 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.774 8.332 3.456 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.546 6.927 4.163 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.239 10.010 2.916 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.730 10.342 3.804 1.00 20.67 H new ATOM 794 N LEU A 50 0.817 6.851 3.613 1.00 6.51 N ATOM 795 CA LEU A 50 1.671 6.890 2.402 1.00 7.41 C ATOM 796 C LEU A 50 0.859 7.627 1.254 1.00 8.27 C ATOM 797 O LEU A 50 -0.344 7.749 1.329 1.00 8.34 O ATOM 798 CB LEU A 50 2.093 5.503 1.979 1.00 7.13 C ATOM 799 CG LEU A 50 2.802 4.733 3.143 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.427 3.446 2.609 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.924 5.533 3.859 1.00 9.11 C ATOM 0 H LEU A 50 0.376 5.938 3.727 1.00 6.51 H new ATOM 0 HA LEU A 50 2.590 7.436 2.614 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.219 4.941 1.650 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.767 5.572 1.125 1.00 7.13 H new ATOM 0 HG LEU A 50 2.017 4.543 3.874 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.919 2.915 3.424 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.649 2.814 2.181 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.160 3.689 1.840 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.359 4.922 4.650 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.698 5.798 3.139 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.504 6.441 4.291 1.00 9.11 H new ATOM 813 N GLU A 51 1.604 8.139 0.298 1.00 9.43 N ATOM 814 CA GLU A 51 1.028 8.954 -0.798 1.00 11.90 C ATOM 815 C GLU A 51 1.309 8.412 -2.160 1.00 11.49 C ATOM 816 O GLU A 51 2.352 7.860 -2.454 1.00 9.88 O ATOM 817 CB GLU A 51 1.471 10.389 -0.721 1.00 16.56 C ATOM 818 CG GLU A 51 0.991 11.116 0.531 1.00 26.06 C ATOM 819 CD GLU A 51 1.421 12.626 0.554 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.740 13.401 -0.110 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.441 12.925 1.187 1.00 33.44 O ATOM 0 H GLU A 51 2.615 8.016 0.241 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.050 8.903 -0.647 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.560 10.426 -0.756 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.106 10.920 -1.600 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.095 11.050 0.591 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.390 10.615 1.413 1.00 26.06 H new ATOM 828 N ASP A 52 0.282 8.600 -2.994 1.00 12.71 N ATOM 829 CA ASP A 52 0.143 8.037 -4.346 1.00 16.56 C ATOM 830 C ASP A 52 1.153 8.626 -5.280 1.00 15.83 C ATOM 831 O ASP A 52 1.718 7.913 -6.121 1.00 17.21 O ATOM 832 CB ASP A 52 -1.313 8.311 -4.873 1.00 21.05 C ATOM 833 CG ASP A 52 -2.383 7.634 -3.978 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.335 7.731 -2.714 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.211 6.837 -4.509 1.00 28.37 O ATOM 0 H ASP A 52 -0.517 9.178 -2.734 1.00 12.71 H new ATOM 0 HA ASP A 52 0.320 6.962 -4.300 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.492 9.386 -4.905 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.406 7.942 -5.894 1.00 21.05 H new ATOM 840 N GLY A 53 1.477 9.904 -5.155 1.00 15.00 N ATOM 841 CA GLY A 53 2.479 10.699 -5.789 1.00 11.77 C ATOM 842 C GLY A 53 3.887 10.342 -5.505 1.00 11.10 C ATOM 843 O GLY A 53 4.859 10.873 -6.061 1.00 11.25 O ATOM 0 H GLY A 53 0.949 10.480 -4.499 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.325 10.645 -6.867 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.325 11.738 -5.496 1.00 11.77 H new ATOM 847 N ARG A 54 4.174 9.485 -4.460 1.00 8.53 N ATOM 848 CA ARG A 54 5.422 9.020 -3.953 1.00 9.05 C ATOM 849 C ARG A 54 5.663 7.548 -4.131 1.00 8.96 C ATOM 850 O ARG A 54 4.757 6.843 -4.517 1.00 11.60 O ATOM 851 CB ARG A 54 5.543 9.406 -2.462 1.00 7.97 C ATOM 852 CG ARG A 54 5.523 10.910 -2.093 1.00 9.62 C ATOM 853 CD ARG A 54 6.811 11.655 -2.309 1.00 12.20 C ATOM 854 NE ARG A 54 6.608 13.129 -2.183 1.00 18.23 N ATOM 855 CZ ARG A 54 7.582 14.022 -2.475 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.830 13.724 -2.670 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.203 15.306 -2.549 1.00 23.38 N ATOM 0 H ARG A 54 3.407 9.084 -3.921 1.00 8.53 H new ATOM 0 HA ARG A 54 6.194 9.509 -4.548 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.728 8.920 -1.925 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.473 8.982 -2.082 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.741 11.397 -2.676 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.243 11.003 -1.044 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.553 11.324 -1.582 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.208 11.423 -3.297 1.00 12.20 H new ATOM 0 HE ARG A 54 5.703 13.475 -1.865 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.139 12.754 -2.607 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.502 14.460 -2.886 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.228 15.560 -2.389 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.889 16.029 -2.766 1.00 23.38 H new ATOM 871 N THR A 55 6.929 7.125 -3.918 1.00 9.05 N ATOM 872 CA THR A 55 7.444 5.712 -4.032 1.00 9.03 C ATOM 873 C THR A 55 7.825 5.061 -2.754 1.00 8.15 C ATOM 874 O THR A 55 8.008 5.724 -1.757 1.00 5.91 O ATOM 875 CB THR A 55 8.777 5.691 -4.870 1.00 11.15 C ATOM 876 OG1 THR A 55 9.897 6.290 -4.214 1.00 11.95 O ATOM 877 CG2 THR A 55 8.571 6.393 -6.190 1.00 11.71 C ATOM 0 H THR A 55 7.666 7.777 -3.649 1.00 9.05 H new ATOM 0 HA THR A 55 6.605 5.178 -4.478 1.00 9.03 H new ATOM 0 HB THR A 55 9.012 4.635 -5.007 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.710 7.237 -4.046 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.499 6.373 -6.762 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.787 5.887 -6.753 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.278 7.427 -6.010 1.00 11.71 H new ATOM 885 N LEU A 56 7.882 3.761 -2.760 1.00 6.91 N ATOM 886 CA LEU A 56 8.376 2.974 -1.654 1.00 8.29 C ATOM 887 C LEU A 56 9.750 3.422 -1.122 1.00 8.05 C ATOM 888 O LEU A 56 9.951 3.615 0.061 1.00 10.17 O ATOM 889 CB LEU A 56 8.342 1.444 -1.979 1.00 6.60 C ATOM 890 CG LEU A 56 6.981 0.854 -2.231 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.176 -0.591 -2.685 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.149 0.909 -0.973 1.00 8.64 C ATOM 0 H LEU A 56 7.579 3.198 -3.554 1.00 6.91 H new ATOM 0 HA LEU A 56 7.684 3.160 -0.832 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.962 1.265 -2.857 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.802 0.906 -1.150 1.00 6.60 H new ATOM 0 HG LEU A 56 6.455 1.420 -3.000 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.204 -1.047 -2.876 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.771 -0.608 -3.598 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.692 -1.151 -1.905 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.166 0.479 -1.168 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.644 0.342 -0.185 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.035 1.946 -0.657 1.00 8.64 H new ATOM 904 N SER A 57 10.702 3.709 -2.047 1.00 8.92 N ATOM 905 CA SER A 57 11.998 4.309 -1.760 1.00 9.00 C ATOM 906 C SER A 57 11.886 5.559 -0.960 1.00 9.44 C ATOM 907 O SER A 57 12.726 5.824 -0.115 1.00 10.91 O ATOM 908 CB SER A 57 12.896 4.541 -2.999 1.00 10.32 C ATOM 909 OG SER A 57 14.197 4.901 -2.575 1.00 13.59 O ATOM 0 H SER A 57 10.568 3.517 -3.040 1.00 8.92 H new ATOM 0 HA SER A 57 12.502 3.553 -1.158 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.937 3.637 -3.607 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.475 5.328 -3.625 1.00 10.32 H new ATOM 0 HG SER A 57 14.768 5.047 -3.358 1.00 13.59 H new ATOM 915 N ASP A 58 10.904 6.418 -1.193 1.00 9.11 N ATOM 916 CA ASP A 58 10.722 7.645 -0.376 1.00 7.91 C ATOM 917 C ASP A 58 10.286 7.362 1.047 1.00 9.12 C ATOM 918 O ASP A 58 10.216 8.251 1.876 1.00 8.61 O ATOM 919 CB ASP A 58 9.692 8.536 -1.065 1.00 8.41 C ATOM 920 CG ASP A 58 10.197 8.940 -2.347 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.332 9.467 -2.396 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.374 8.813 -3.330 1.00 11.70 O ATOM 0 H ASP A 58 10.214 6.303 -1.935 1.00 9.11 H new ATOM 0 HA ASP A 58 11.691 8.140 -0.304 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.751 7.999 -1.185 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.483 9.412 -0.451 1.00 8.41 H new ATOM 927 N TYR A 59 10.007 6.121 1.372 1.00 7.97 N ATOM 928 CA TYR A 59 9.626 5.699 2.711 1.00 8.45 C ATOM 929 C TYR A 59 10.723 4.806 3.207 1.00 10.98 C ATOM 930 O TYR A 59 10.740 4.272 4.300 1.00 12.95 O ATOM 931 CB TYR A 59 8.261 4.945 2.649 1.00 7.94 C ATOM 932 CG TYR A 59 7.296 5.983 2.189 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.056 7.153 2.886 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.651 5.789 0.928 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.174 8.115 2.383 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.771 6.798 0.389 1.00 6.52 C ATOM 937 CZ TYR A 59 5.443 7.895 1.195 1.00 6.76 C ATOM 938 OH TYR A 59 4.433 8.755 0.776 1.00 7.63 O ATOM 0 H TYR A 59 10.038 5.354 0.700 1.00 7.97 H new ATOM 0 HA TYR A 59 9.498 6.545 3.386 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.301 4.103 1.958 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.982 4.544 3.623 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.555 7.326 3.828 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.824 4.879 0.373 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.049 9.047 2.915 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.375 6.709 -0.612 1.00 6.52 H new ATOM 0 HH TYR A 59 4.803 9.652 0.641 1.00 7.63 H new ATOM 948 N ASN A 60 11.769 4.681 2.400 1.00 12.38 N ATOM 949 CA ASN A 60 12.915 3.811 2.664 1.00 13.94 C ATOM 950 C ASN A 60 12.539 2.349 2.963 1.00 14.16 C ATOM 951 O ASN A 60 13.165 1.666 3.784 1.00 14.26 O ATOM 952 CB ASN A 60 13.838 4.271 3.822 1.00 19.23 C ATOM 953 CG ASN A 60 14.457 5.568 3.429 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.250 5.678 2.495 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.245 6.713 4.175 1.00 24.09 N ATOM 0 H ASN A 60 11.849 5.193 1.521 1.00 12.38 H new ATOM 0 HA ASN A 60 13.453 3.884 1.719 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.266 4.385 4.743 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.608 3.524 4.015 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.734 7.576 3.935 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.600 6.695 4.965 1.00 24.09 H new ATOM 962 N ILE A 61 11.432 1.918 2.468 1.00 11.08 N ATOM 963 CA ILE A 61 10.926 0.589 2.702 1.00 11.78 C ATOM 964 C ILE A 61 11.787 -0.492 2.060 1.00 13.74 C ATOM 965 O ILE A 61 12.238 -0.386 0.964 1.00 14.60 O ATOM 966 CB ILE A 61 9.424 0.447 2.335 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.590 1.315 3.359 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.888 -1.001 2.401 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.085 1.520 2.998 1.00 11.42 C ATOM 0 H ILE A 61 10.830 2.486 1.872 1.00 11.08 H new ATOM 0 HA ILE A 61 10.993 0.430 3.778 1.00 11.78 H new ATOM 0 HB ILE A 61 9.321 0.777 1.301 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.649 0.844 4.340 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.061 2.294 3.447 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.832 -1.011 2.130 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.447 -1.628 1.706 1.00 13.29 H new ATOM 0 HG23 ILE A 61 9.007 -1.387 3.413 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.606 2.129 3.765 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.007 2.024 2.034 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.589 0.551 2.942 1.00 11.42 H new ATOM 981 N GLN A 62 12.058 -1.604 2.795 1.00 13.97 N ATOM 982 CA GLN A 62 13.048 -2.625 2.525 1.00 15.52 C ATOM 983 C GLN A 62 12.406 -4.011 2.338 1.00 13.94 C ATOM 984 O GLN A 62 11.175 -4.182 2.415 1.00 12.15 O ATOM 985 CB GLN A 62 14.024 -2.706 3.708 1.00 19.53 C ATOM 986 CG GLN A 62 14.907 -1.446 3.862 1.00 26.38 C ATOM 987 CD GLN A 62 15.379 -1.283 5.288 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.709 -0.692 6.149 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.616 -1.798 5.579 1.00 32.71 N ATOM 0 H GLN A 62 11.539 -1.804 3.650 1.00 13.97 H new ATOM 0 HA GLN A 62 13.562 -2.351 1.603 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.458 -2.859 4.627 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.666 -3.578 3.581 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.768 -1.518 3.197 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.343 -0.564 3.559 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.150 -2.280 4.856 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.002 -1.699 6.518 1.00 32.71 H new ATOM 998 N LYS A 63 13.261 -5.038 1.988 1.00 11.73 N ATOM 999 CA LYS A 63 12.888 -6.401 1.587 1.00 11.97 C ATOM 1000 C LYS A 63 12.256 -7.180 2.768 1.00 10.41 C ATOM 1001 O LYS A 63 12.933 -7.540 3.696 1.00 9.59 O ATOM 1002 CB LYS A 63 13.983 -7.174 0.840 1.00 13.73 C ATOM 1003 CG LYS A 63 13.761 -8.651 0.513 1.00 16.98 C ATOM 1004 CD LYS A 63 14.930 -9.302 -0.293 1.00 20.19 C ATOM 1005 CE LYS A 63 14.905 -10.794 -0.018 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.424 -11.150 1.324 1.00 25.97 N ATOM 0 H LYS A 63 14.272 -4.905 1.986 1.00 11.73 H new ATOM 0 HA LYS A 63 12.113 -6.292 0.828 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.169 -6.654 -0.100 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.897 -7.102 1.430 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.622 -9.202 1.443 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.838 -8.752 -0.058 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.814 -9.108 -1.359 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.886 -8.874 0.007 1.00 20.19 H new ATOM 0 HE2 LYS A 63 13.882 -11.157 -0.113 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.496 -11.307 -0.777 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.958 -12.041 1.265 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.050 -10.393 1.666 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.629 -11.266 1.984 1.00 25.97 H new ATOM 1020 N GLU A 64 10.965 -7.580 2.693 1.00 10.04 N ATOM 1021 CA GLU A 64 10.194 -8.386 3.578 1.00 10.94 C ATOM 1022 C GLU A 64 9.527 -7.527 4.632 1.00 9.74 C ATOM 1023 O GLU A 64 9.131 -7.998 5.690 1.00 9.42 O ATOM 1024 CB GLU A 64 10.790 -9.747 4.059 1.00 18.31 C ATOM 1025 CG GLU A 64 11.150 -10.713 2.840 1.00 24.16 C ATOM 1026 CD GLU A 64 12.111 -11.807 3.242 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.340 -11.514 3.345 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.677 -13.032 3.337 1.00 32.61 O ATOM 0 H GLU A 64 10.397 -7.290 1.897 1.00 10.04 H new ATOM 0 HA GLU A 64 9.408 -8.812 2.955 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.687 -9.560 4.649 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.075 -10.243 4.715 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.235 -11.160 2.451 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.587 -10.127 2.031 1.00 24.16 H new ATOM 1035 N SER A 65 9.282 -6.242 4.306 1.00 6.85 N ATOM 1036 CA SER A 65 8.700 -5.299 5.206 1.00 6.90 C ATOM 1037 C SER A 65 7.182 -5.489 5.294 1.00 4.72 C ATOM 1038 O SER A 65 6.569 -6.308 4.585 1.00 3.91 O ATOM 1039 CB SER A 65 9.095 -3.805 4.857 1.00 7.28 C ATOM 1040 OG SER A 65 8.741 -2.878 5.869 1.00 10.56 O ATOM 0 H SER A 65 9.496 -5.851 3.389 1.00 6.85 H new ATOM 0 HA SER A 65 9.116 -5.496 6.194 1.00 6.90 H new ATOM 0 HB2 SER A 65 10.170 -3.752 4.686 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.609 -3.517 3.925 1.00 7.28 H new ATOM 0 HG SER A 65 9.012 -1.977 5.596 1.00 10.56 H new ATOM 1046 N THR A 66 6.541 -4.782 6.239 1.00 4.48 N ATOM 1047 CA THR A 66 5.154 -4.841 6.586 1.00 3.80 C ATOM 1048 C THR A 66 4.460 -3.555 6.479 1.00 4.60 C ATOM 1049 O THR A 66 4.918 -2.500 7.003 1.00 5.33 O ATOM 1050 CB THR A 66 4.841 -5.365 8.005 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.539 -6.571 8.224 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.392 -5.809 8.216 1.00 3.40 C ATOM 0 H THR A 66 7.042 -4.105 6.814 1.00 4.48 H new ATOM 0 HA THR A 66 4.794 -5.554 5.844 1.00 3.80 H new ATOM 0 HB THR A 66 5.100 -4.529 8.654 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.343 -6.904 9.125 1.00 2.15 H new ATOM 0 HG21 THR A 66 3.265 -6.161 9.240 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.724 -4.967 8.036 1.00 3.40 H new ATOM 0 HG23 THR A 66 3.154 -6.616 7.523 1.00 3.40 H new ATOM 1060 N LEU A 67 3.360 -3.577 5.694 1.00 4.17 N ATOM 1061 CA LEU A 67 2.655 -2.374 5.227 1.00 3.85 C ATOM 1062 C LEU A 67 1.265 -2.677 5.707 1.00 3.80 C ATOM 1063 O LEU A 67 0.829 -3.833 5.857 1.00 5.54 O ATOM 1064 CB LEU A 67 2.669 -2.342 3.672 1.00 7.18 C ATOM 1065 CG LEU A 67 1.905 -1.239 2.946 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.342 0.126 3.436 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.022 -1.308 1.403 1.00 11.66 C ATOM 0 H LEU A 67 2.936 -4.444 5.366 1.00 4.17 H new ATOM 0 HA LEU A 67 3.070 -1.426 5.571 1.00 3.85 H new ATOM 0 HB2 LEU A 67 3.710 -2.285 3.354 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.280 -3.298 3.320 1.00 7.18 H new ATOM 0 HG LEU A 67 0.854 -1.401 3.185 1.00 9.67 H new ATOM 0 HD11 LEU A 67 1.785 0.898 2.906 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.148 0.208 4.505 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.408 0.255 3.250 1.00 8.12 H new ATOM 0 HD21 LEU A 67 1.453 -0.492 0.958 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.069 -1.220 1.113 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.627 -2.261 1.050 1.00 11.66 H new ATOM 1079 N HIS A 68 0.439 -1.643 6.111 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.873 -1.831 6.664 1.00 4.17 C ATOM 1081 C HIS A 68 -1.820 -1.191 5.654 1.00 5.32 C ATOM 1082 O HIS A 68 -1.388 -0.476 4.740 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.005 -1.139 8.057 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.365 -1.811 9.192 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.965 -2.041 9.231 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.872 -2.399 10.318 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.269 -2.783 10.333 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.129 -2.997 11.076 1.00 16.30 N ATOM 0 H HIS A 68 0.710 -0.662 6.042 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.094 -2.886 6.828 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.589 -0.135 7.978 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.066 -1.028 8.282 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.918 -2.399 10.585 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.254 -3.148 10.585 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.040 -3.480 11.970 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.114 -1.507 5.744 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.115 -1.118 4.796 1.00 3.97 C ATOM 1098 C LEU A 69 -5.501 -0.874 5.409 1.00 5.07 C ATOM 1099 O LEU A 69 -6.049 -1.698 6.139 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.181 -2.148 3.638 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.337 -2.160 2.648 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.251 -0.867 1.839 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.553 -3.434 1.727 1.00 9.96 C ATOM 0 H LEU A 69 -3.489 -2.061 6.514 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.807 -0.149 4.403 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.267 -2.029 3.056 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.143 -3.138 4.092 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.238 -2.228 3.257 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.065 -0.836 1.115 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.330 -0.012 2.510 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.297 -0.829 1.314 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.418 -3.275 1.083 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.667 -3.593 1.112 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.722 -4.311 2.352 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.141 0.299 5.139 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.489 0.740 5.538 1.00 6.26 C ATOM 1117 C VAL A 70 -8.305 1.446 4.480 1.00 9.22 C ATOM 1118 O VAL A 70 -7.768 1.897 3.478 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.510 1.622 6.742 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.542 0.998 7.790 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -7.194 3.123 6.494 1.00 8.54 C ATOM 0 H VAL A 70 -5.675 1.018 4.586 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.948 -0.226 5.747 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.539 1.653 7.101 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.530 1.616 8.688 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.881 -0.006 8.046 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.537 0.946 7.371 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -7.238 3.665 7.439 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.196 3.219 6.067 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.926 3.539 5.802 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.640 1.353 4.519 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.516 1.674 3.453 1.00 16.06 C ATOM 1133 C LEU A 71 -11.397 2.869 3.706 1.00 18.09 C ATOM 1134 O LEU A 71 -12.180 3.015 4.699 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.307 0.559 2.888 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.538 -0.667 2.300 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.530 -1.721 1.829 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.711 -0.292 1.122 1.00 19.57 C ATOM 0 H LEU A 71 -10.136 1.032 5.351 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.796 1.942 2.680 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.971 0.192 3.671 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.939 0.966 2.099 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.894 -1.044 3.094 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.988 -2.574 1.420 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.140 -2.049 2.671 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.173 -1.296 1.058 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.194 -1.174 0.745 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.354 0.113 0.341 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.979 0.460 1.416 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.200 3.879 2.784 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.662 5.223 2.903 1.00 25.83 C ATOM 1152 C ARG A 72 -13.153 5.243 2.710 1.00 27.74 C ATOM 1153 O ARG A 72 -13.676 4.641 1.776 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.890 6.236 1.997 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.195 7.724 2.280 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.611 8.643 1.301 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.955 9.986 1.921 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.418 11.099 1.450 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.605 11.133 0.414 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.724 12.302 1.930 1.00 35.02 N ATOM 0 H ARG A 72 -10.687 3.721 1.917 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.441 5.580 3.909 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.820 6.069 2.121 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.127 6.023 0.955 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.275 7.867 2.299 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.822 7.979 3.272 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.536 8.502 1.194 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.049 8.522 0.310 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.605 10.030 2.706 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.359 10.269 -0.070 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.221 12.023 0.096 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.397 12.391 2.691 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.285 13.135 1.537 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.862 5.989 3.580 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.275 6.220 3.513 1.00 30.76 C ATOM 1176 C LEU A 73 -15.438 7.741 3.151 1.00 32.18 C ATOM 1177 O LEU A 73 -14.562 8.549 3.395 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.819 6.024 4.907 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.959 4.528 5.295 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.306 4.450 6.799 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.993 3.719 4.402 1.00 29.11 C ATOM 0 H LEU A 73 -13.425 6.457 4.374 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.778 5.568 2.799 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.161 6.520 5.621 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.793 6.507 4.983 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.005 4.037 5.100 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.409 3.406 7.095 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.510 4.915 7.381 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.244 4.974 6.984 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.031 2.683 4.738 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.982 4.167 4.494 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.676 3.751 3.360 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.611 8.153 2.616 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.868 9.571 2.360 1.00 35.33 C ATOM 1195 C ARG A 74 -17.773 10.122 3.399 1.00 36.22 C ATOM 1196 O ARG A 74 -17.940 11.342 3.622 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.554 9.828 0.935 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.716 9.440 -0.339 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.381 10.192 -0.461 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.680 9.836 -1.694 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.641 10.557 -2.151 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.065 11.467 -1.383 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.216 10.313 -3.378 1.00 41.93 N ATOM 0 H ARG A 74 -17.376 7.529 2.360 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.896 10.064 2.376 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.492 9.274 0.905 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.806 10.886 0.866 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.517 8.368 -0.318 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.314 9.636 -1.229 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.564 11.266 -0.441 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.751 9.960 0.398 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.987 9.019 -2.222 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.408 11.626 -0.436 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.277 12.009 -1.738 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.674 9.598 -3.944 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.430 10.840 -3.760 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.348 9.299 4.265 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.980 9.829 5.445 1.00 36.07 C ATOM 1219 C GLY A 75 -17.990 10.277 6.575 1.00 36.16 C ATOM 1220 O GLY A 75 -18.381 10.866 7.589 1.00 36.26 O ATOM 0 H GLY A 75 -18.386 8.284 4.169 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.594 10.683 5.159 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.654 9.074 5.850 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.695 9.879 6.493 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.720 10.364 7.492 1.00 36.19 C ATOM 1226 C GLY A 76 -14.268 9.865 7.153 1.00 36.20 C ATOM 1227 O GLY A 76 -13.516 10.704 6.630 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.882 8.747 7.487 1.00 0.00 O ATOM 0 H GLY A 76 -16.318 9.254 5.781 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.736 11.453 7.521 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.006 10.014 8.484 1.00 36.19 H new TER 1232 GLY A 76