USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 586 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= 0.404 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.83 K(o=1.2,f=-3.3!) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= -0.0529 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.00165 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -135:sc= 0.0617 (180deg=-0.168) USER MOD Set 3.2: A 12 THR OG1 : rot 160:sc= 0.101 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -179:sc= 2.25 (180deg=2.23) USER MOD Single : A 2 GLN : amide:sc= -0.388 X(o=-0.39,f=-0.091) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.0497 (180deg=-0.468) 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+ -140:sc= 1.93 (180deg=0.994) USER MOD Single : A 29 LYS NZ :NH3+ -179:sc= 0.382 (180deg=0.378) USER MOD Single : A 31 GLN : amide:sc= -0.219 X(o=-0.22,f=-0.0057) USER MOD Single : A 33 LYS NZ :NH3+ -131:sc= 0.181 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 41 GLN : amide:sc= 0.0866 K(o=0.087,f=-3.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -70:sc= 1.04 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.697 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.239) USER MOD Single : A 65 SER OG : rot 180:sc= 0 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=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.928 -7.789 -5.164 1.00 9.67 N ATOM 2 CA MET A 1 10.996 -8.039 -3.729 1.00 10.38 C ATOM 3 C MET A 1 9.688 -8.149 -3.013 1.00 9.62 C ATOM 4 O MET A 1 8.611 -7.755 -3.498 1.00 9.62 O ATOM 5 CB MET A 1 11.910 -7.035 -2.994 1.00 13.77 C ATOM 6 CG MET A 1 11.242 -5.662 -2.582 1.00 16.29 C ATOM 7 SD MET A 1 12.418 -4.374 -1.860 1.00 17.17 S ATOM 8 CE MET A 1 11.291 -3.058 -1.486 1.00 16.11 C ATOM 0 H1 MET A 1 11.891 -7.749 -5.555 1.00 9.67 H new ATOM 0 H2 MET A 1 10.398 -8.556 -5.625 1.00 9.67 H new ATOM 0 H3 MET A 1 10.446 -6.883 -5.336 1.00 9.67 H new ATOM 0 HA MET A 1 11.435 -9.036 -3.690 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.293 -7.515 -2.093 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.768 -6.822 -3.631 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.758 -5.235 -3.460 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.458 -5.863 -1.852 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.839 -2.222 -1.051 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.797 -2.731 -2.401 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.543 -3.410 -0.776 1.00 16.11 H new ATOM 20 N GLN A 2 9.737 -8.723 -1.802 1.00 9.27 N ATOM 21 CA GLN A 2 8.546 -9.152 -1.139 1.00 9.07 C ATOM 22 C GLN A 2 8.163 -8.159 -0.147 1.00 8.72 C ATOM 23 O GLN A 2 8.968 -7.865 0.725 1.00 8.22 O ATOM 24 CB GLN A 2 8.840 -10.554 -0.541 1.00 14.46 C ATOM 25 CG GLN A 2 7.559 -11.287 -0.018 1.00 17.01 C ATOM 26 CD GLN A 2 7.861 -12.653 0.606 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.679 -12.921 1.448 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.199 -13.664 0.069 1.00 19.49 N ATOM 0 H GLN A 2 10.598 -8.891 -1.281 1.00 9.27 H new ATOM 0 HA GLN A 2 7.695 -9.241 -1.815 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.319 -11.172 -1.301 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.550 -10.450 0.279 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.064 -10.658 0.722 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.860 -11.418 -0.844 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.495 -13.489 -0.649 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.392 -14.619 0.372 1.00 19.49 H new ATOM 37 N ILE A 3 6.938 -7.586 -0.173 1.00 5.87 N ATOM 38 CA ILE A 3 6.394 -6.848 0.966 1.00 5.07 C ATOM 39 C ILE A 3 5.057 -7.378 1.339 1.00 4.01 C ATOM 40 O ILE A 3 4.405 -8.032 0.544 1.00 4.61 O ATOM 41 CB ILE A 3 6.262 -5.319 0.732 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.292 -4.968 -0.440 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.675 -4.718 0.530 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.866 -3.480 -0.405 1.00 10.83 C ATOM 0 H ILE A 3 6.313 -7.627 -0.978 1.00 5.87 H new ATOM 0 HA ILE A 3 7.118 -6.994 1.768 1.00 5.07 H new ATOM 0 HB ILE A 3 5.807 -4.869 1.615 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.777 -5.185 -1.391 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.407 -5.601 -0.382 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.593 -3.644 0.365 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.280 -4.904 1.418 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.148 -5.183 -0.335 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.191 -3.275 -1.236 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.357 -3.269 0.536 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.749 -2.847 -0.490 1.00 10.83 H new ATOM 56 N PHE A 4 4.612 -7.149 2.585 1.00 4.55 N ATOM 57 CA PHE A 4 3.392 -7.722 3.084 1.00 4.68 C ATOM 58 C PHE A 4 2.382 -6.603 3.413 1.00 5.30 C ATOM 59 O PHE A 4 2.823 -5.499 3.837 1.00 5.58 O ATOM 60 CB PHE A 4 3.685 -8.483 4.401 1.00 4.83 C ATOM 61 CG PHE A 4 4.849 -9.450 4.218 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.610 -10.590 3.540 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.082 -9.308 4.904 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.578 -11.629 3.413 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.042 -10.257 4.704 1.00 10.61 C ATOM 66 CZ PHE A 4 6.849 -11.407 3.966 1.00 8.90 C ATOM 0 H PHE A 4 5.101 -6.560 3.259 1.00 4.55 H new ATOM 0 HA PHE A 4 2.986 -8.392 2.326 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.918 -7.772 5.193 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.797 -9.031 4.715 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.645 -10.722 3.073 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.256 -8.473 5.566 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.342 -12.554 2.909 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.012 -10.098 5.151 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.651 -12.115 3.818 1.00 8.90 H new ATOM 76 N VAL A 5 1.040 -6.896 3.253 1.00 4.44 N ATOM 77 CA VAL A 5 0.065 -5.804 3.408 1.00 3.87 C ATOM 78 C VAL A 5 -1.015 -6.308 4.297 1.00 4.93 C ATOM 79 O VAL A 5 -1.574 -7.388 4.114 1.00 6.84 O ATOM 80 CB VAL A 5 -0.435 -5.309 2.086 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.375 -4.179 2.285 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.754 -4.923 1.267 1.00 9.13 C ATOM 0 H VAL A 5 0.653 -7.814 3.034 1.00 4.44 H new ATOM 0 HA VAL A 5 0.529 -4.929 3.863 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.992 -6.084 1.559 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.732 -3.828 1.317 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.222 -4.512 2.885 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.863 -3.366 2.800 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.423 -4.557 0.295 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.310 -4.138 1.780 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.397 -5.792 1.128 1.00 9.13 H new ATOM 92 N LYS A 6 -1.399 -5.645 5.367 1.00 6.04 N ATOM 93 CA LYS A 6 -2.309 -6.153 6.474 1.00 6.12 C ATOM 94 C LYS A 6 -3.704 -5.514 6.432 1.00 6.57 C ATOM 95 O LYS A 6 -3.897 -4.324 6.600 1.00 5.76 O ATOM 96 CB LYS A 6 -1.689 -5.930 7.926 1.00 7.45 C ATOM 97 CG LYS A 6 -0.715 -7.088 8.210 1.00 11.12 C ATOM 98 CD LYS A 6 -0.437 -7.369 9.659 1.00 14.54 C ATOM 99 CE LYS A 6 0.780 -8.265 9.857 1.00 18.84 C ATOM 100 NZ LYS A 6 0.632 -9.517 9.112 1.00 20.55 N ATOM 0 H LYS A 6 -1.092 -4.687 5.535 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.403 -7.223 6.288 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.169 -4.973 7.975 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.478 -5.903 8.677 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.115 -7.994 7.754 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.231 -6.872 7.713 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.280 -6.427 10.185 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.310 -7.843 10.108 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.678 -7.744 9.526 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.909 -8.481 10.918 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.912 -10.316 9.716 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.360 -9.633 8.822 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.239 -9.493 8.268 1.00 20.55 H new ATOM 114 N THR A 7 -4.766 -6.303 6.214 1.00 7.41 N ATOM 115 CA THR A 7 -6.143 -5.805 5.836 1.00 7.48 C ATOM 116 C THR A 7 -7.027 -5.609 7.081 1.00 8.75 C ATOM 117 O THR A 7 -6.692 -6.006 8.218 1.00 8.58 O ATOM 118 CB THR A 7 -6.982 -6.589 4.845 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.440 -7.835 5.392 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.117 -6.843 3.598 1.00 9.17 C ATOM 0 H THR A 7 -4.717 -7.319 6.290 1.00 7.41 H new ATOM 0 HA THR A 7 -5.866 -4.887 5.318 1.00 7.48 H new ATOM 0 HB THR A 7 -7.872 -6.012 4.595 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.978 -8.308 4.723 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.693 -7.406 2.864 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.813 -5.890 3.166 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.232 -7.413 3.879 1.00 9.17 H new ATOM 128 N LEU A 8 -8.165 -4.911 6.855 1.00 9.84 N ATOM 129 CA LEU A 8 -9.137 -4.705 7.902 1.00 14.15 C ATOM 130 C LEU A 8 -9.536 -5.958 8.606 1.00 17.37 C ATOM 131 O LEU A 8 -9.582 -5.988 9.833 1.00 17.01 O ATOM 132 CB LEU A 8 -10.302 -3.829 7.446 1.00 16.63 C ATOM 133 CG LEU A 8 -10.005 -2.409 7.014 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.204 -1.758 6.260 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.509 -1.488 8.142 1.00 18.59 C ATOM 0 H LEU A 8 -8.412 -4.493 5.958 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.635 -4.129 8.679 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.792 -4.334 6.614 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -11.024 -3.784 8.262 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.171 -2.510 6.320 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.942 -0.740 5.971 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.433 -2.341 5.368 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -12.076 -1.737 6.913 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.321 -0.492 7.742 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.267 -1.429 8.923 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.587 -1.890 8.561 1.00 18.59 H new ATOM 147 N THR A 9 -9.735 -7.083 7.919 1.00 18.33 N ATOM 148 CA THR A 9 -10.232 -8.295 8.534 1.00 19.24 C ATOM 149 C THR A 9 -9.231 -9.338 8.763 1.00 19.48 C ATOM 150 O THR A 9 -9.517 -10.539 8.925 1.00 23.14 O ATOM 151 CB THR A 9 -11.356 -8.917 7.667 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.037 -8.857 6.271 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.565 -7.997 7.931 1.00 19.70 C ATOM 0 H THR A 9 -9.553 -7.171 6.919 1.00 18.33 H new ATOM 0 HA THR A 9 -10.589 -7.969 9.511 1.00 19.24 H new ATOM 0 HB THR A 9 -11.521 -9.966 7.913 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.765 -9.259 5.752 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.423 -8.351 7.360 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.806 -8.009 8.994 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.321 -6.979 7.626 1.00 19.70 H new ATOM 161 N GLY A 10 -7.965 -8.898 8.823 1.00 19.43 N ATOM 162 CA GLY A 10 -6.865 -9.736 9.317 1.00 18.74 C ATOM 163 C GLY A 10 -6.240 -10.700 8.309 1.00 17.62 C ATOM 164 O GLY A 10 -5.521 -11.662 8.646 1.00 19.74 O ATOM 0 H GLY A 10 -7.678 -7.963 8.534 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.080 -9.081 9.696 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.231 -10.317 10.163 1.00 18.74 H new ATOM 168 N LYS A 11 -6.514 -10.454 6.968 1.00 13.56 N ATOM 169 CA LYS A 11 -5.741 -11.094 5.934 1.00 11.91 C ATOM 170 C LYS A 11 -4.425 -10.418 5.795 1.00 10.18 C ATOM 171 O LYS A 11 -4.246 -9.296 6.242 1.00 9.10 O ATOM 172 CB LYS A 11 -6.452 -10.950 4.586 1.00 13.43 C ATOM 173 CG LYS A 11 -5.877 -11.709 3.295 1.00 16.69 C ATOM 174 CD LYS A 11 -6.826 -11.605 2.117 1.00 17.92 C ATOM 175 CE LYS A 11 -6.424 -12.286 0.803 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.155 -13.691 1.163 1.00 21.93 N ATOM 0 H LYS A 11 -7.249 -9.831 6.633 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.619 -12.143 6.205 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.482 -11.280 4.725 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.487 -9.887 4.349 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.911 -11.284 3.023 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.708 -12.759 3.535 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.787 -12.017 2.426 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.985 -10.547 1.909 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.221 -12.215 0.063 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.542 -11.815 0.369 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.124 -14.271 0.300 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -5.241 -13.754 1.655 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.910 -14.040 1.788 1.00 21.93 H new ATOM 190 N THR A 12 -3.396 -11.144 5.277 1.00 9.63 N ATOM 191 CA THR A 12 -2.090 -10.544 4.920 1.00 9.85 C ATOM 192 C THR A 12 -1.924 -10.835 3.524 1.00 11.66 C ATOM 193 O THR A 12 -1.961 -12.015 3.147 1.00 12.33 O ATOM 194 CB THR A 12 -0.883 -11.065 5.709 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.113 -10.741 7.045 1.00 10.91 O ATOM 196 CG2 THR A 12 0.316 -10.292 5.338 1.00 9.63 C ATOM 0 H THR A 12 -3.451 -12.147 5.099 1.00 9.63 H new ATOM 0 HA THR A 12 -2.113 -9.482 5.163 1.00 9.85 H new ATOM 0 HB THR A 12 -0.748 -12.130 5.522 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.560 -11.310 7.620 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.175 -10.661 5.898 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.504 -10.403 4.270 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.157 -9.239 5.571 1.00 9.63 H new ATOM 204 N ILE A 13 -1.714 -9.796 2.720 1.00 10.42 N ATOM 205 CA ILE A 13 -1.533 -9.930 1.274 1.00 11.84 C ATOM 206 C ILE A 13 -0.056 -9.809 0.950 1.00 10.55 C ATOM 207 O ILE A 13 0.573 -8.786 1.271 1.00 11.92 O ATOM 208 CB ILE A 13 -2.269 -8.822 0.510 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.705 -8.666 1.045 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.284 -9.201 -0.994 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.529 -7.613 0.296 1.00 16.46 C ATOM 0 H ILE A 13 -1.664 -8.833 3.053 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.934 -10.898 0.974 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.760 -7.868 0.647 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.214 -9.627 0.980 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.663 -8.399 2.101 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.803 -8.427 -1.559 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.260 -9.290 -1.357 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.799 -10.153 -1.124 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.528 -7.559 0.728 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.043 -6.641 0.383 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.603 -7.889 -0.756 1.00 16.46 H new ATOM 223 N THR A 14 0.573 -10.821 0.221 1.00 9.39 N ATOM 224 CA THR A 14 1.969 -10.744 -0.190 1.00 9.63 C ATOM 225 C THR A 14 2.000 -10.062 -1.547 1.00 11.20 C ATOM 226 O THR A 14 1.297 -10.448 -2.471 1.00 11.63 O ATOM 227 CB THR A 14 2.655 -12.126 -0.263 1.00 10.38 C ATOM 228 OG1 THR A 14 2.599 -12.868 0.975 1.00 16.30 O ATOM 229 CG2 THR A 14 4.144 -11.910 -0.648 1.00 11.66 C ATOM 0 H THR A 14 0.103 -11.677 -0.072 1.00 9.39 H new ATOM 0 HA THR A 14 2.528 -10.179 0.556 1.00 9.63 H new ATOM 0 HB THR A 14 2.117 -12.715 -1.006 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.049 -13.731 0.860 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.649 -12.874 -0.705 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.201 -11.413 -1.616 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.629 -11.291 0.107 1.00 11.66 H new ATOM 237 N LEU A 15 2.870 -9.015 -1.724 1.00 8.29 N ATOM 238 CA LEU A 15 3.033 -8.294 -2.963 1.00 9.03 C ATOM 239 C LEU A 15 4.468 -8.299 -3.353 1.00 8.59 C ATOM 240 O LEU A 15 5.367 -8.301 -2.560 1.00 7.79 O ATOM 241 CB LEU A 15 2.492 -6.843 -2.937 1.00 11.08 C ATOM 242 CG LEU A 15 0.972 -6.631 -2.626 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.763 -5.139 -2.359 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.047 -7.252 -3.710 1.00 15.27 C ATOM 0 H LEU A 15 3.472 -8.669 -0.977 1.00 8.29 H new ATOM 0 HA LEU A 15 2.427 -8.817 -3.703 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.065 -6.286 -2.196 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.701 -6.391 -3.907 1.00 11.08 H new ATOM 0 HG LEU A 15 0.675 -7.177 -1.731 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.288 -4.953 -2.138 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.373 -4.833 -1.509 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.055 -4.567 -3.240 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.995 -7.075 -3.444 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.258 -6.792 -4.675 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.229 -8.325 -3.772 1.00 15.27 H new ATOM 256 N GLU A 16 4.621 -8.212 -4.715 1.00 11.04 N ATOM 257 CA GLU A 16 5.875 -8.262 -5.338 1.00 11.50 C ATOM 258 C GLU A 16 6.171 -6.896 -5.940 1.00 10.13 C ATOM 259 O GLU A 16 5.463 -6.324 -6.782 1.00 9.83 O ATOM 260 CB GLU A 16 5.935 -9.407 -6.399 1.00 17.22 C ATOM 261 CG GLU A 16 7.179 -9.464 -7.271 1.00 23.33 C ATOM 262 CD GLU A 16 8.444 -9.761 -6.518 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.494 -10.731 -5.722 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.395 -9.009 -6.781 1.00 28.86 O ATOM 0 H GLU A 16 3.840 -8.106 -5.363 1.00 11.04 H new ATOM 0 HA GLU A 16 6.646 -8.495 -4.604 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.841 -10.360 -5.878 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.066 -9.313 -7.051 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.038 -10.226 -8.037 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.292 -8.511 -7.787 1.00 23.33 H new ATOM 271 N VAL A 17 7.115 -6.175 -5.303 1.00 8.99 N ATOM 272 CA VAL A 17 7.401 -4.823 -5.603 1.00 8.85 C ATOM 273 C VAL A 17 8.912 -4.551 -5.761 1.00 8.04 C ATOM 274 O VAL A 17 9.810 -5.390 -5.518 1.00 8.99 O ATOM 275 CB VAL A 17 7.069 -3.859 -4.438 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.527 -3.873 -4.203 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.810 -4.310 -3.127 1.00 10.54 C ATOM 0 H VAL A 17 7.694 -6.557 -4.555 1.00 8.99 H new ATOM 0 HA VAL A 17 6.812 -4.658 -6.506 1.00 8.85 H new ATOM 0 HB VAL A 17 7.401 -2.852 -4.692 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.278 -3.198 -3.384 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.018 -3.547 -5.110 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.207 -4.884 -3.950 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.567 -3.623 -2.317 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.491 -5.317 -2.857 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.887 -4.304 -3.297 1.00 10.54 H new ATOM 287 N GLU A 18 9.215 -3.336 -6.235 1.00 7.29 N ATOM 288 CA GLU A 18 10.541 -2.767 -6.310 1.00 7.08 C ATOM 289 C GLU A 18 10.579 -1.501 -5.497 1.00 6.45 C ATOM 290 O GLU A 18 9.575 -0.865 -5.219 1.00 5.28 O ATOM 291 CB GLU A 18 10.806 -2.311 -7.814 1.00 10.28 C ATOM 292 CG GLU A 18 10.891 -3.513 -8.831 1.00 12.65 C ATOM 293 CD GLU A 18 12.031 -4.481 -8.661 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.259 -4.137 -8.857 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.795 -5.677 -8.338 1.00 14.33 O ATOM 0 H GLU A 18 8.499 -2.703 -6.590 1.00 7.29 H new ATOM 0 HA GLU A 18 11.267 -3.500 -5.959 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.009 -1.637 -8.127 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.736 -1.745 -7.855 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.959 -4.075 -8.768 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.947 -3.100 -9.838 1.00 12.65 H new ATOM 302 N PRO A 19 11.725 -1.017 -5.009 1.00 7.24 N ATOM 303 CA PRO A 19 11.753 0.147 -4.144 1.00 7.07 C ATOM 304 C PRO A 19 11.265 1.429 -4.896 1.00 6.65 C ATOM 305 O PRO A 19 10.729 2.390 -4.383 1.00 6.37 O ATOM 306 CB PRO A 19 13.229 0.333 -3.788 1.00 7.61 C ATOM 307 CG PRO A 19 13.925 -1.020 -4.067 1.00 8.16 C ATOM 308 CD PRO A 19 13.042 -1.633 -5.142 1.00 7.49 C ATOM 0 HA PRO A 19 11.104 0.005 -3.280 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.674 1.128 -4.386 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.342 0.619 -2.742 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.950 -0.885 -4.413 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.970 -1.644 -3.175 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.456 -1.449 -6.133 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.977 -2.714 -5.019 1.00 7.49 H new ATOM 316 N SER A 20 11.441 1.413 -6.214 1.00 6.80 N ATOM 317 CA SER A 20 10.978 2.375 -7.125 1.00 6.28 C ATOM 318 C SER A 20 9.459 2.524 -7.317 1.00 8.45 C ATOM 319 O SER A 20 9.007 3.519 -7.958 1.00 7.26 O ATOM 320 CB SER A 20 11.595 2.150 -8.518 1.00 8.57 C ATOM 321 OG SER A 20 11.288 0.878 -9.008 1.00 11.13 O ATOM 0 H SER A 20 11.952 0.660 -6.675 1.00 6.80 H new ATOM 0 HA SER A 20 11.301 3.299 -6.647 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.225 2.908 -9.209 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.677 2.270 -8.463 1.00 8.57 H new ATOM 0 HG SER A 20 11.691 0.763 -9.894 1.00 11.13 H new ATOM 327 N ASP A 21 8.710 1.496 -6.923 1.00 7.50 N ATOM 328 CA ASP A 21 7.270 1.546 -7.180 1.00 7.70 C ATOM 329 C ASP A 21 6.544 2.614 -6.382 1.00 7.08 C ATOM 330 O ASP A 21 6.915 2.914 -5.201 1.00 8.11 O ATOM 331 CB ASP A 21 6.581 0.182 -6.994 1.00 11.00 C ATOM 332 CG ASP A 21 6.931 -0.829 -8.065 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.885 -0.506 -9.263 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.226 -1.983 -7.686 1.00 14.36 O ATOM 0 H ASP A 21 9.051 0.659 -6.449 1.00 7.50 H new ATOM 0 HA ASP A 21 7.196 1.823 -8.232 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.856 -0.224 -6.020 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.501 0.329 -6.985 1.00 11.00 H new ATOM 339 N THR A 22 5.489 3.231 -6.993 1.00 5.37 N ATOM 340 CA THR A 22 4.765 4.268 -6.260 1.00 6.01 C ATOM 341 C THR A 22 3.650 3.564 -5.452 1.00 8.01 C ATOM 342 O THR A 22 3.328 2.402 -5.699 1.00 8.11 O ATOM 343 CB THR A 22 4.138 5.411 -7.011 1.00 8.92 C ATOM 344 OG1 THR A 22 3.157 4.902 -7.912 1.00 10.22 O ATOM 345 CG2 THR A 22 5.182 5.983 -7.833 1.00 9.65 C ATOM 0 H THR A 22 5.150 3.032 -7.934 1.00 5.37 H new ATOM 0 HA THR A 22 5.545 4.760 -5.679 1.00 6.01 H new ATOM 0 HB THR A 22 3.692 6.124 -6.318 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.746 5.645 -8.402 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.779 6.821 -8.402 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.995 6.334 -7.197 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.560 5.226 -8.520 1.00 9.65 H new ATOM 353 N ILE A 23 3.121 4.295 -4.433 1.00 8.32 N ATOM 354 CA ILE A 23 1.923 3.929 -3.639 1.00 9.92 C ATOM 355 C ILE A 23 0.739 3.785 -4.592 1.00 10.01 C ATOM 356 O ILE A 23 -0.027 2.847 -4.586 1.00 8.71 O ATOM 357 CB ILE A 23 1.756 4.961 -2.527 1.00 10.78 C ATOM 358 CG1 ILE A 23 2.966 4.914 -1.548 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.382 4.963 -1.847 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.215 3.614 -0.770 1.00 12.30 C ATOM 0 H ILE A 23 3.531 5.180 -4.136 1.00 8.32 H new ATOM 0 HA ILE A 23 2.013 2.965 -3.138 1.00 9.92 H new ATOM 0 HB ILE A 23 1.770 5.941 -3.005 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.867 5.139 -2.120 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.840 5.718 -0.823 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.361 5.729 -1.072 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.390 5.174 -2.587 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.197 3.987 -1.398 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.090 3.734 -0.131 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.345 3.386 -0.155 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.387 2.798 -1.471 1.00 12.30 H new ATOM 372 N GLU A 24 0.533 4.677 -5.577 1.00 9.54 N ATOM 373 CA GLU A 24 -0.398 4.524 -6.672 1.00 11.81 C ATOM 374 C GLU A 24 -0.222 3.244 -7.550 1.00 11.14 C ATOM 375 O GLU A 24 -1.205 2.584 -7.943 1.00 10.62 O ATOM 376 CB GLU A 24 -0.338 5.855 -7.467 1.00 19.24 C ATOM 377 CG GLU A 24 -1.272 5.685 -8.704 1.00 27.76 C ATOM 378 CD GLU A 24 -1.116 6.923 -9.458 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.057 7.001 -10.126 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.045 7.805 -9.504 1.00 36.51 O ATOM 0 H GLU A 24 1.042 5.560 -5.619 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.397 4.343 -6.274 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.665 6.690 -6.848 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.683 6.072 -7.781 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.985 4.819 -9.301 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.308 5.534 -8.400 1.00 27.76 H new ATOM 387 N ASN A 25 1.040 2.782 -7.798 1.00 9.43 N ATOM 388 CA ASN A 25 1.369 1.471 -8.327 1.00 10.96 C ATOM 389 C ASN A 25 1.095 0.319 -7.347 1.00 9.68 C ATOM 390 O ASN A 25 0.708 -0.784 -7.753 1.00 9.33 O ATOM 391 CB ASN A 25 2.813 1.295 -8.822 1.00 16.78 C ATOM 392 CG ASN A 25 3.299 2.407 -9.816 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.488 2.746 -9.637 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.430 2.989 -10.663 1.00 24.70 N ATOM 0 H ASN A 25 1.868 3.351 -7.620 1.00 9.43 H new ATOM 0 HA ASN A 25 0.696 1.422 -9.183 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.480 1.279 -7.960 1.00 16.78 H new ATOM 0 HB3 ASN A 25 2.901 0.325 -9.311 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.726 3.783 -11.231 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.476 2.636 -10.737 1.00 24.70 H new ATOM 401 N VAL A 26 1.364 0.467 -6.016 1.00 6.52 N ATOM 402 CA VAL A 26 1.096 -0.529 -5.006 1.00 5.53 C ATOM 403 C VAL A 26 -0.379 -0.866 -4.986 1.00 4.42 C ATOM 404 O VAL A 26 -0.761 -2.012 -5.002 1.00 3.40 O ATOM 405 CB VAL A 26 1.633 -0.311 -3.605 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.046 -1.342 -2.567 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.166 -0.585 -3.587 1.00 8.12 C ATOM 0 H VAL A 26 1.784 1.315 -5.636 1.00 6.52 H new ATOM 0 HA VAL A 26 1.699 -1.376 -5.335 1.00 5.53 H new ATOM 0 HB VAL A 26 1.363 0.711 -3.338 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.463 -1.142 -1.580 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.039 -1.243 -2.530 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.308 -2.355 -2.873 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.552 -0.428 -2.580 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.355 -1.614 -3.892 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.665 0.095 -4.277 1.00 8.12 H new ATOM 417 N LYS A 27 -1.255 0.194 -4.947 1.00 2.64 N ATOM 418 CA LYS A 27 -2.672 -0.037 -4.941 1.00 4.14 C ATOM 419 C LYS A 27 -3.201 -0.615 -6.277 1.00 5.58 C ATOM 420 O LYS A 27 -4.215 -1.336 -6.243 1.00 4.11 O ATOM 421 CB LYS A 27 -3.364 1.271 -4.651 1.00 3.97 C ATOM 422 CG LYS A 27 -2.958 1.901 -3.301 1.00 7.45 C ATOM 423 CD LYS A 27 -3.368 3.399 -3.194 1.00 9.02 C ATOM 424 CE LYS A 27 -3.256 3.855 -1.740 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.650 5.281 -1.626 1.00 15.47 N ATOM 0 H LYS A 27 -0.977 1.175 -4.921 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.884 -0.782 -4.174 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.141 1.975 -5.452 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.442 1.111 -4.658 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.422 1.342 -2.489 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.879 1.813 -3.173 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.725 4.009 -3.828 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.389 3.534 -3.551 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.896 3.240 -1.107 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.234 3.722 -1.386 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.014 5.765 -0.961 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.585 5.735 -2.559 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.628 5.344 -1.278 1.00 15.47 H new ATOM 439 N ALA A 28 -2.521 -0.405 -7.460 1.00 6.61 N ATOM 440 CA ALA A 28 -2.817 -1.096 -8.693 1.00 7.74 C ATOM 441 C ALA A 28 -2.679 -2.604 -8.597 1.00 9.17 C ATOM 442 O ALA A 28 -3.563 -3.382 -9.014 1.00 11.45 O ATOM 443 CB ALA A 28 -2.014 -0.456 -9.868 1.00 7.68 C ATOM 0 H ALA A 28 -1.753 0.261 -7.545 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.877 -0.958 -8.908 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.243 -0.983 -10.794 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.291 0.593 -9.969 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.946 -0.531 -9.662 1.00 7.68 H new ATOM 449 N LYS A 29 -1.623 -3.028 -7.972 1.00 8.96 N ATOM 450 CA LYS A 29 -1.288 -4.367 -7.638 1.00 7.90 C ATOM 451 C LYS A 29 -2.240 -4.985 -6.637 1.00 6.92 C ATOM 452 O LYS A 29 -2.436 -6.203 -6.707 1.00 6.87 O ATOM 453 CB LYS A 29 0.138 -4.441 -7.114 1.00 10.28 C ATOM 454 CG LYS A 29 1.325 -4.141 -8.047 1.00 14.94 C ATOM 455 CD LYS A 29 2.620 -3.848 -7.389 1.00 19.69 C ATOM 456 CE LYS A 29 3.744 -3.388 -8.286 1.00 22.63 C ATOM 457 NZ LYS A 29 4.188 -4.645 -8.995 1.00 24.98 N ATOM 0 H LYS A 29 -0.907 -2.374 -7.655 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.375 -4.946 -8.557 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.208 -3.753 -6.271 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.285 -5.446 -6.718 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.464 -4.995 -8.710 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.060 -3.290 -8.675 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.452 -3.082 -6.632 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.947 -4.746 -6.866 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.405 -2.630 -8.993 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.558 -2.946 -7.711 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.981 -4.424 -9.630 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.492 -5.350 -8.294 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.397 -5.028 -9.550 1.00 24.98 H new ATOM 471 N ILE A 30 -2.824 -4.232 -5.657 1.00 4.57 N ATOM 472 CA ILE A 30 -3.947 -4.695 -4.845 1.00 5.58 C ATOM 473 C ILE A 30 -5.197 -4.751 -5.573 1.00 7.26 C ATOM 474 O ILE A 30 -6.064 -5.611 -5.317 1.00 9.46 O ATOM 475 CB ILE A 30 -4.056 -3.940 -3.498 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.737 -4.032 -2.728 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.282 -4.502 -2.733 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.728 -3.130 -1.406 1.00 2.00 C ATOM 0 H ILE A 30 -2.514 -3.289 -5.423 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.723 -5.731 -4.590 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.222 -2.873 -3.646 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.552 -5.071 -2.455 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.919 -3.723 -3.379 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.383 -3.986 -1.778 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.183 -4.347 -3.326 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.143 -5.569 -2.557 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.768 -3.235 -0.901 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.883 -2.086 -1.677 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.527 -3.454 -0.739 1.00 2.00 H new ATOM 490 N GLN A 31 -5.454 -3.843 -6.603 1.00 7.06 N ATOM 491 CA GLN A 31 -6.614 -3.992 -7.484 1.00 8.67 C ATOM 492 C GLN A 31 -6.551 -5.246 -8.378 1.00 10.90 C ATOM 493 O GLN A 31 -7.475 -6.006 -8.503 1.00 9.63 O ATOM 494 CB GLN A 31 -6.658 -2.714 -8.387 1.00 9.12 C ATOM 495 CG GLN A 31 -7.800 -2.595 -9.399 1.00 10.76 C ATOM 496 CD GLN A 31 -7.537 -1.463 -10.405 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.383 -0.624 -10.595 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.328 -1.398 -11.067 1.00 14.76 N ATOM 0 H GLN A 31 -4.868 -3.034 -6.809 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.506 -4.108 -6.869 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.698 -1.843 -7.733 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.717 -2.658 -8.935 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.917 -3.539 -9.932 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.737 -2.408 -8.874 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -5.617 -2.111 -10.902 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.145 -0.637 -11.722 1.00 14.76 H new ATOM 507 N ASP A 32 -5.342 -5.557 -8.863 1.00 10.93 N ATOM 508 CA ASP A 32 -5.063 -6.792 -9.550 1.00 14.01 C ATOM 509 C ASP A 32 -5.211 -8.113 -8.653 1.00 14.04 C ATOM 510 O ASP A 32 -5.736 -9.164 -9.093 1.00 13.39 O ATOM 511 CB ASP A 32 -3.598 -6.706 -10.066 1.00 18.01 C ATOM 512 CG ASP A 32 -3.333 -7.652 -11.218 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.842 -7.450 -12.394 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.461 -8.557 -11.046 1.00 26.29 O ATOM 0 H ASP A 32 -4.533 -4.942 -8.781 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.802 -6.892 -10.344 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.387 -5.685 -10.383 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.914 -6.934 -9.248 1.00 18.01 H new ATOM 519 N LYS A 33 -4.694 -7.994 -7.414 1.00 14.22 N ATOM 520 CA LYS A 33 -4.671 -9.132 -6.471 1.00 14.00 C ATOM 521 C LYS A 33 -6.054 -9.422 -5.819 1.00 12.37 C ATOM 522 O LYS A 33 -6.551 -10.547 -5.836 1.00 12.17 O ATOM 523 CB LYS A 33 -3.616 -8.984 -5.333 1.00 18.62 C ATOM 524 CG LYS A 33 -3.273 -10.221 -4.370 1.00 24.00 C ATOM 525 CD LYS A 33 -1.980 -10.949 -4.807 1.00 27.61 C ATOM 526 CE LYS A 33 -1.370 -11.762 -3.706 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.156 -12.458 -4.238 1.00 30.06 N ATOM 0 H LYS A 33 -4.291 -7.133 -7.045 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.389 -9.973 -7.104 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.682 -8.672 -5.800 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.944 -8.163 -4.696 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.161 -9.864 -3.346 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.105 -10.925 -4.373 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.203 -11.600 -5.652 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.254 -10.214 -5.154 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.100 -11.120 -2.867 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.089 -12.490 -3.331 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.193 -13.465 -3.981 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.129 -12.366 -5.274 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.698 -12.027 -3.830 1.00 30.06 H new ATOM 541 N GLU A 34 -6.679 -8.384 -5.225 1.00 10.11 N ATOM 542 CA GLU A 34 -7.860 -8.562 -4.338 1.00 10.07 C ATOM 543 C GLU A 34 -8.999 -7.762 -4.917 1.00 9.32 C ATOM 544 O GLU A 34 -10.003 -7.549 -4.229 1.00 11.61 O ATOM 545 CB GLU A 34 -7.518 -8.092 -2.934 1.00 14.77 C ATOM 546 CG GLU A 34 -6.806 -9.143 -2.179 1.00 18.75 C ATOM 547 CD GLU A 34 -7.519 -10.430 -1.991 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.433 -10.463 -1.109 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.114 -11.470 -2.581 1.00 21.95 O ATOM 0 H GLU A 34 -6.390 -7.413 -5.340 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.148 -9.611 -4.276 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.899 -7.196 -2.988 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.432 -7.817 -2.407 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.864 -9.348 -2.688 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.557 -8.745 -1.195 1.00 18.75 H new ATOM 556 N GLY A 35 -8.919 -7.157 -6.100 1.00 7.22 N ATOM 557 CA GLY A 35 -10.046 -6.465 -6.697 1.00 6.29 C ATOM 558 C GLY A 35 -10.521 -5.159 -6.152 1.00 6.93 C ATOM 559 O GLY A 35 -11.503 -4.531 -6.598 1.00 7.41 O ATOM 0 H GLY A 35 -8.071 -7.136 -6.666 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.802 -6.303 -7.747 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.893 -7.150 -6.669 1.00 6.29 H new ATOM 563 N ILE A 36 -9.755 -4.618 -5.179 1.00 5.86 N ATOM 564 CA ILE A 36 -10.047 -3.401 -4.486 1.00 6.07 C ATOM 565 C ILE A 36 -9.809 -2.154 -5.320 1.00 6.36 C ATOM 566 O ILE A 36 -8.657 -1.884 -5.582 1.00 6.18 O ATOM 567 CB ILE A 36 -9.378 -3.251 -3.114 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.706 -4.506 -2.247 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.165 -2.064 -2.462 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.800 -4.535 -1.011 1.00 9.49 C ATOM 0 H ILE A 36 -8.889 -5.055 -4.863 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.117 -3.492 -4.299 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.299 -3.115 -3.187 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.752 -4.485 -1.942 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.564 -5.413 -2.835 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.767 -1.867 -1.467 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.056 -1.172 -3.079 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.220 -2.326 -2.386 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.033 -5.413 -0.409 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.757 -4.577 -1.325 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.964 -3.635 -0.418 1.00 9.49 H new ATOM 582 N PRO A 37 -10.834 -1.288 -5.686 1.00 8.65 N ATOM 583 CA PRO A 37 -10.600 -0.138 -6.503 1.00 9.18 C ATOM 584 C PRO A 37 -9.633 0.848 -5.802 1.00 9.85 C ATOM 585 O PRO A 37 -9.864 1.092 -4.625 1.00 8.51 O ATOM 586 CB PRO A 37 -12.025 0.386 -6.701 1.00 11.42 C ATOM 587 CG PRO A 37 -12.769 -0.113 -5.453 1.00 9.27 C ATOM 588 CD PRO A 37 -12.217 -1.450 -5.347 1.00 8.33 C ATOM 0 HA PRO A 37 -10.101 -0.324 -7.454 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.046 1.473 -6.773 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.472 -0.002 -7.616 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.560 0.495 -4.573 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.851 -0.118 -5.587 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.336 -1.851 -4.340 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.715 -2.141 -6.027 1.00 8.33 H new ATOM 596 N PRO A 38 -8.580 1.384 -6.412 1.00 8.71 N ATOM 597 CA PRO A 38 -7.562 2.087 -5.621 1.00 9.08 C ATOM 598 C PRO A 38 -8.018 3.238 -4.783 1.00 9.28 C ATOM 599 O PRO A 38 -7.461 3.525 -3.712 1.00 6.50 O ATOM 600 CB PRO A 38 -6.533 2.417 -6.719 1.00 10.31 C ATOM 601 CG PRO A 38 -6.467 1.160 -7.557 1.00 10.81 C ATOM 602 CD PRO A 38 -7.950 0.835 -7.633 1.00 12.00 C ATOM 0 HA PRO A 38 -7.170 1.487 -4.800 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.846 3.275 -7.313 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.560 2.662 -6.292 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.025 1.333 -8.538 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.888 0.369 -7.081 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.395 1.274 -8.526 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.105 -0.242 -7.695 1.00 12.00 H new ATOM 610 N ASP A 39 -9.118 3.916 -5.154 1.00 11.20 N ATOM 611 CA ASP A 39 -9.567 5.111 -4.441 1.00 14.96 C ATOM 612 C ASP A 39 -10.246 4.778 -3.125 1.00 13.99 C ATOM 613 O ASP A 39 -10.395 5.553 -2.229 1.00 13.75 O ATOM 614 CB ASP A 39 -10.454 6.030 -5.402 1.00 24.16 C ATOM 615 CG ASP A 39 -9.616 6.684 -6.469 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.891 7.645 -6.162 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.778 6.307 -7.693 1.00 34.22 O ATOM 0 H ASP A 39 -9.708 3.652 -5.943 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.689 5.694 -4.161 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.232 5.426 -5.869 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.957 6.796 -4.812 1.00 24.16 H new ATOM 622 N GLN A 40 -10.489 3.486 -2.991 1.00 11.60 N ATOM 623 CA GLN A 40 -10.977 3.012 -1.708 1.00 10.76 C ATOM 624 C GLN A 40 -9.764 2.667 -0.780 1.00 8.01 C ATOM 625 O GLN A 40 -10.013 2.371 0.384 1.00 8.96 O ATOM 626 CB GLN A 40 -11.966 1.851 -1.964 1.00 11.14 C ATOM 627 CG GLN A 40 -12.862 1.498 -0.758 1.00 14.85 C ATOM 628 CD GLN A 40 -13.932 0.453 -1.018 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.300 0.145 -2.166 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.355 -0.208 0.091 1.00 18.16 N ATOM 0 H GLN A 40 -10.365 2.777 -3.714 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.535 3.776 -1.167 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.602 2.112 -2.810 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.400 0.965 -2.252 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.225 1.146 0.054 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.347 2.410 -0.410 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.026 0.080 1.013 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.001 -0.992 0.002 1.00 18.16 H new ATOM 639 N GLN A 41 -8.464 2.750 -1.171 1.00 6.52 N ATOM 640 CA GLN A 41 -7.298 2.319 -0.363 1.00 3.87 C ATOM 641 C GLN A 41 -6.535 3.492 0.268 1.00 4.79 C ATOM 642 O GLN A 41 -6.015 4.376 -0.396 1.00 6.34 O ATOM 643 CB GLN A 41 -6.352 1.459 -1.257 1.00 4.20 C ATOM 644 CG GLN A 41 -7.008 0.159 -1.808 1.00 3.20 C ATOM 645 CD GLN A 41 -6.013 -0.520 -2.772 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.813 -0.619 -2.414 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.494 -0.972 -3.985 1.00 7.13 N ATOM 0 H GLN A 41 -8.195 3.128 -2.079 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.672 1.725 0.471 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.012 2.066 -2.096 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.468 1.190 -0.679 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.261 -0.514 -0.989 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.938 0.394 -2.327 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.481 -0.861 -4.215 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.862 -1.417 -4.651 1.00 7.13 H new ATOM 656 N ARG A 42 -6.331 3.415 1.595 1.00 5.73 N ATOM 657 CA ARG A 42 -5.389 4.242 2.296 1.00 6.97 C ATOM 658 C ARG A 42 -4.329 3.256 2.829 1.00 7.15 C ATOM 659 O ARG A 42 -4.562 2.125 3.211 1.00 7.33 O ATOM 660 CB ARG A 42 -6.085 4.994 3.469 1.00 13.23 C ATOM 661 CG ARG A 42 -7.413 5.687 3.018 1.00 21.27 C ATOM 662 CD ARG A 42 -8.008 6.527 4.142 1.00 26.14 C ATOM 663 NE ARG A 42 -9.196 7.142 3.528 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.953 7.948 4.241 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.956 7.978 5.587 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.834 8.805 3.632 1.00 36.39 N ATOM 0 H ARG A 42 -6.831 2.763 2.199 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.953 5.009 1.656 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.299 4.291 4.274 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.405 5.744 3.873 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -7.220 6.319 2.152 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.133 4.930 2.706 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.275 5.913 5.002 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.304 7.281 4.494 1.00 26.14 H new ATOM 0 HE ARG A 42 -9.431 6.944 2.555 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.347 7.351 6.112 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.568 8.628 6.081 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.908 8.822 2.615 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.415 9.425 4.196 1.00 36.39 H new ATOM 680 N LEU A 43 -3.036 3.725 2.858 1.00 4.65 N ATOM 681 CA LEU A 43 -1.840 2.961 3.156 1.00 3.51 C ATOM 682 C LEU A 43 -1.011 3.594 4.246 1.00 5.56 C ATOM 683 O LEU A 43 -0.792 4.826 4.292 1.00 4.19 O ATOM 684 CB LEU A 43 -0.962 2.484 1.957 1.00 3.74 C ATOM 685 CG LEU A 43 -1.549 1.516 0.986 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.424 1.302 -0.023 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.094 0.299 1.621 1.00 6.41 C ATOM 0 H LEU A 43 -2.823 4.703 2.659 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.260 2.024 3.523 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.655 3.368 1.399 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.057 2.035 2.367 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.446 1.887 0.491 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.752 0.600 -0.790 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.167 2.253 -0.488 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.451 0.900 0.488 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.504 -0.359 0.855 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.299 -0.219 2.157 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.882 0.576 2.321 1.00 6.41 H new ATOM 699 N ILE A 44 -0.605 2.772 5.221 1.00 4.58 N ATOM 700 CA ILE A 44 0.086 3.238 6.472 1.00 5.55 C ATOM 701 C ILE A 44 1.315 2.368 6.715 1.00 5.46 C ATOM 702 O ILE A 44 1.380 1.167 6.436 1.00 6.04 O ATOM 703 CB ILE A 44 -0.754 3.101 7.706 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.070 3.870 7.623 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.146 3.409 9.094 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.210 3.076 7.018 1.00 13.90 C ATOM 0 H ILE A 44 -0.737 1.761 5.184 1.00 4.58 H new ATOM 0 HA ILE A 44 0.318 4.290 6.309 1.00 5.55 H new ATOM 0 HB ILE A 44 -0.879 2.018 7.679 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.356 4.191 8.625 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.915 4.772 7.032 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.901 3.255 9.864 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.699 2.745 9.276 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.193 4.444 9.121 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.109 3.691 6.994 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.947 2.778 6.003 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.395 2.187 7.621 1.00 13.90 H new ATOM 718 N PHE A 45 2.381 2.977 7.262 1.00 6.75 N ATOM 719 CA PHE A 45 3.588 2.316 7.632 1.00 4.70 C ATOM 720 C PHE A 45 4.372 3.244 8.565 1.00 6.34 C ATOM 721 O PHE A 45 4.669 4.370 8.208 1.00 5.45 O ATOM 722 CB PHE A 45 4.390 1.843 6.354 1.00 5.51 C ATOM 723 CG PHE A 45 5.766 1.366 6.748 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.925 0.261 7.538 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.903 2.036 6.282 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.164 -0.129 7.965 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.223 1.594 6.745 1.00 6.64 C ATOM 728 CZ PHE A 45 8.343 0.486 7.553 1.00 6.84 C ATOM 0 H PHE A 45 2.400 3.978 7.455 1.00 6.75 H new ATOM 0 HA PHE A 45 3.383 1.396 8.180 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.849 1.040 5.853 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.472 2.665 5.643 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.058 -0.313 7.829 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.810 2.863 5.594 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.231 -0.956 8.657 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.106 2.141 6.450 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.310 0.110 7.854 1.00 6.84 H new ATOM 738 N ALA A 46 4.725 2.730 9.801 1.00 6.53 N ATOM 739 CA ALA A 46 5.504 3.322 10.860 1.00 7.15 C ATOM 740 C ALA A 46 5.090 4.735 11.316 1.00 9.00 C ATOM 741 O ALA A 46 5.838 5.709 11.375 1.00 11.15 O ATOM 742 CB ALA A 46 6.961 3.272 10.531 1.00 8.99 C ATOM 0 H ALA A 46 4.419 1.793 10.065 1.00 6.53 H new ATOM 0 HA ALA A 46 5.285 2.700 11.728 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.533 3.723 11.342 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.270 2.234 10.403 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.145 3.822 9.608 1.00 8.99 H new ATOM 748 N GLY A 47 3.758 4.825 11.622 1.00 9.35 N ATOM 749 CA GLY A 47 3.097 6.077 12.007 1.00 11.68 C ATOM 750 C GLY A 47 2.889 7.041 10.867 1.00 11.14 C ATOM 751 O GLY A 47 2.498 8.210 11.133 1.00 13.93 O ATOM 0 H GLY A 47 3.129 4.022 11.603 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.130 5.843 12.451 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.692 6.567 12.778 1.00 11.68 H new ATOM 755 N LYS A 48 3.187 6.624 9.596 1.00 10.47 N ATOM 756 CA LYS A 48 3.176 7.577 8.528 1.00 8.82 C ATOM 757 C LYS A 48 2.048 7.109 7.593 1.00 7.68 C ATOM 758 O LYS A 48 1.946 5.922 7.224 1.00 6.47 O ATOM 759 CB LYS A 48 4.409 7.564 7.624 1.00 9.74 C ATOM 760 CG LYS A 48 5.657 7.954 8.420 1.00 14.14 C ATOM 761 CD LYS A 48 6.925 7.980 7.575 1.00 16.32 C ATOM 762 CE LYS A 48 8.197 8.407 8.353 1.00 20.04 C ATOM 763 NZ LYS A 48 9.422 8.408 7.555 1.00 23.92 N ATOM 0 H LYS A 48 3.423 5.668 9.331 1.00 10.47 H new ATOM 0 HA LYS A 48 3.095 8.563 8.985 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.541 6.572 7.192 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.267 8.257 6.795 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.504 8.938 8.864 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.790 7.250 9.242 1.00 14.14 H new ATOM 0 HD2 LYS A 48 7.087 6.989 7.152 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.777 8.663 6.739 1.00 16.32 H new ATOM 0 HE2 LYS A 48 8.041 9.407 8.759 1.00 20.04 H new ATOM 0 HE3 LYS A 48 8.331 7.736 9.202 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 10.223 8.704 8.149 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 9.598 7.451 7.188 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 9.317 9.070 6.759 1.00 23.92 H new ATOM 777 N GLN A 49 1.177 8.048 7.145 1.00 8.89 N ATOM 778 CA GLN A 49 0.307 7.852 6.025 1.00 7.18 C ATOM 779 C GLN A 49 1.126 7.821 4.650 1.00 8.23 C ATOM 780 O GLN A 49 1.922 8.760 4.516 1.00 9.70 O ATOM 781 CB GLN A 49 -0.856 8.933 6.019 1.00 11.67 C ATOM 782 CG GLN A 49 -1.635 8.909 7.323 1.00 15.82 C ATOM 783 CD GLN A 49 -2.841 9.804 7.227 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.945 9.382 6.864 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.636 11.150 7.455 1.00 20.67 N ATOM 0 H GLN A 49 1.081 8.966 7.578 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.166 6.875 6.123 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.433 9.925 5.863 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.531 8.740 5.185 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.947 7.890 7.549 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -0.995 9.236 8.143 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -1.719 11.483 7.754 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.401 11.812 7.324 1.00 20.67 H new ATOM 794 N LEU A 50 0.939 6.905 3.738 1.00 6.51 N ATOM 795 CA LEU A 50 1.696 6.867 2.529 1.00 7.41 C ATOM 796 C LEU A 50 0.960 7.506 1.322 1.00 8.27 C ATOM 797 O LEU A 50 -0.137 7.080 0.968 1.00 8.34 O ATOM 798 CB LEU A 50 2.230 5.448 2.169 1.00 7.13 C ATOM 799 CG LEU A 50 2.866 4.623 3.341 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.056 3.193 2.878 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.174 5.260 3.920 1.00 9.11 C ATOM 0 H LEU A 50 0.248 6.159 3.820 1.00 6.51 H new ATOM 0 HA LEU A 50 2.567 7.488 2.742 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.406 4.869 1.752 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.976 5.554 1.382 1.00 7.13 H new ATOM 0 HG LEU A 50 2.179 4.637 4.187 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.498 2.606 3.683 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.090 2.767 2.606 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.717 3.176 2.011 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.557 4.635 4.727 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.923 5.334 3.131 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.954 6.255 4.306 1.00 9.11 H new ATOM 813 N GLU A 51 1.558 8.620 0.838 1.00 9.43 N ATOM 814 CA GLU A 51 0.915 9.380 -0.256 1.00 11.90 C ATOM 815 C GLU A 51 1.073 8.783 -1.662 1.00 11.49 C ATOM 816 O GLU A 51 2.085 8.144 -2.049 1.00 9.88 O ATOM 817 CB GLU A 51 1.396 10.887 -0.372 1.00 16.56 C ATOM 818 CG GLU A 51 1.129 11.732 0.910 1.00 26.06 C ATOM 819 CD GLU A 51 1.601 13.172 0.673 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.855 14.064 0.197 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.847 13.370 0.788 1.00 33.44 O ATOM 0 H GLU A 51 2.445 8.999 1.170 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.129 9.321 0.053 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.464 10.902 -0.590 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.891 11.356 -1.217 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.066 11.720 1.153 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.655 11.300 1.761 1.00 26.06 H new ATOM 828 N ASP A 52 0.069 8.881 -2.552 1.00 12.71 N ATOM 829 CA ASP A 52 -0.013 8.119 -3.759 1.00 16.56 C ATOM 830 C ASP A 52 1.119 8.310 -4.748 1.00 15.83 C ATOM 831 O ASP A 52 1.636 7.341 -5.282 1.00 17.21 O ATOM 832 CB ASP A 52 -1.303 8.567 -4.470 1.00 21.05 C ATOM 833 CG ASP A 52 -2.436 8.144 -3.562 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.665 6.925 -3.412 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.097 9.034 -3.000 1.00 25.82 O ATOM 0 H ASP A 52 -0.718 9.518 -2.425 1.00 12.71 H new ATOM 0 HA ASP A 52 0.024 7.071 -3.461 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.309 9.645 -4.628 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.392 8.101 -5.451 1.00 21.05 H new ATOM 840 N GLY A 53 1.531 9.551 -5.007 1.00 15.00 N ATOM 841 CA GLY A 53 2.567 9.838 -5.992 1.00 11.77 C ATOM 842 C GLY A 53 4.021 9.770 -5.488 1.00 11.10 C ATOM 843 O GLY A 53 4.921 10.245 -6.110 1.00 11.25 O ATOM 0 H GLY A 53 1.157 10.379 -4.542 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.458 9.136 -6.819 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.390 10.835 -6.395 1.00 11.77 H new ATOM 847 N ARG A 54 4.279 9.010 -4.358 1.00 8.53 N ATOM 848 CA ARG A 54 5.557 8.880 -3.794 1.00 9.05 C ATOM 849 C ARG A 54 5.929 7.404 -3.819 1.00 8.96 C ATOM 850 O ARG A 54 5.099 6.499 -3.907 1.00 11.60 O ATOM 851 CB ARG A 54 5.435 9.346 -2.359 1.00 7.97 C ATOM 852 CG ARG A 54 4.934 10.798 -2.178 1.00 9.62 C ATOM 853 CD ARG A 54 5.202 11.530 -0.821 1.00 12.20 C ATOM 854 NE ARG A 54 4.811 13.015 -1.022 1.00 18.23 N ATOM 855 CZ ARG A 54 5.608 13.955 -1.542 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.897 13.753 -1.842 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.978 15.093 -1.887 1.00 23.38 N ATOM 0 H ARG A 54 3.557 8.492 -3.858 1.00 8.53 H new ATOM 0 HA ARG A 54 6.312 9.455 -4.329 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.755 8.676 -1.833 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.409 9.252 -1.879 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.379 11.400 -2.970 1.00 9.62 H new ATOM 0 HG3 ARG A 54 3.857 10.797 -2.344 1.00 9.62 H new ATOM 0 HD2 ARG A 54 4.615 11.082 -0.019 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.251 11.443 -0.536 1.00 12.20 H new ATOM 0 HE ARG A 54 3.874 13.298 -0.736 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.323 12.841 -1.676 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.454 14.511 -2.237 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.972 15.183 -1.744 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.506 15.866 -2.292 1.00 23.38 H new ATOM 871 N THR A 55 7.251 7.065 -3.675 1.00 9.05 N ATOM 872 CA THR A 55 7.829 5.764 -3.872 1.00 9.03 C ATOM 873 C THR A 55 8.235 5.036 -2.642 1.00 8.15 C ATOM 874 O THR A 55 8.312 5.604 -1.554 1.00 5.91 O ATOM 875 CB THR A 55 9.021 5.628 -4.826 1.00 11.15 C ATOM 876 OG1 THR A 55 10.248 6.173 -4.372 1.00 11.95 O ATOM 877 CG2 THR A 55 8.718 6.366 -6.123 1.00 11.71 C ATOM 0 H THR A 55 7.950 7.756 -3.403 1.00 9.05 H new ATOM 0 HA THR A 55 6.948 5.321 -4.337 1.00 9.03 H new ATOM 0 HB THR A 55 9.146 4.550 -4.928 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.187 7.151 -4.360 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.565 6.270 -6.803 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.830 5.937 -6.587 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.542 7.420 -5.909 1.00 11.71 H new ATOM 885 N LEU A 56 8.466 3.727 -2.728 1.00 6.91 N ATOM 886 CA LEU A 56 8.958 2.897 -1.633 1.00 8.29 C ATOM 887 C LEU A 56 10.245 3.350 -0.997 1.00 8.05 C ATOM 888 O LEU A 56 10.415 3.553 0.211 1.00 10.17 O ATOM 889 CB LEU A 56 8.886 1.394 -1.945 1.00 6.60 C ATOM 890 CG LEU A 56 7.584 0.837 -2.345 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.689 -0.755 -2.434 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.337 1.288 -1.512 1.00 8.64 C ATOM 0 H LEU A 56 8.311 3.200 -3.588 1.00 6.91 H new ATOM 0 HA LEU A 56 8.243 3.062 -0.827 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.599 1.183 -2.742 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.225 0.852 -1.062 1.00 6.60 H new ATOM 0 HG LEU A 56 7.382 1.269 -3.325 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.724 -1.167 -2.730 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.443 -1.029 -3.172 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.971 -1.156 -1.461 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.442 0.808 -1.908 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.473 1.000 -0.469 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.227 2.370 -1.578 1.00 8.64 H new ATOM 904 N SER A 57 11.210 3.672 -1.893 1.00 8.92 N ATOM 905 CA SER A 57 12.552 4.290 -1.571 1.00 9.00 C ATOM 906 C SER A 57 12.527 5.593 -0.831 1.00 9.44 C ATOM 907 O SER A 57 13.241 5.881 0.138 1.00 10.91 O ATOM 908 CB SER A 57 13.397 4.311 -2.904 1.00 10.32 C ATOM 909 OG SER A 57 14.690 4.789 -2.626 1.00 13.59 O ATOM 0 H SER A 57 11.088 3.510 -2.893 1.00 8.92 H new ATOM 0 HA SER A 57 13.040 3.663 -0.825 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.451 3.309 -3.330 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.913 4.947 -3.645 1.00 10.32 H new ATOM 0 HG SER A 57 15.218 4.802 -3.451 1.00 13.59 H new ATOM 915 N ASP A 58 11.535 6.446 -1.233 1.00 9.11 N ATOM 916 CA ASP A 58 11.290 7.742 -0.615 1.00 7.91 C ATOM 917 C ASP A 58 10.890 7.619 0.830 1.00 9.12 C ATOM 918 O ASP A 58 11.290 8.388 1.678 1.00 8.61 O ATOM 919 CB ASP A 58 10.059 8.394 -1.259 1.00 8.41 C ATOM 920 CG ASP A 58 10.350 8.849 -2.622 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.341 9.616 -2.815 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.550 8.543 -3.522 1.00 11.70 O ATOM 0 H ASP A 58 10.895 6.232 -1.998 1.00 9.11 H new ATOM 0 HA ASP A 58 12.216 8.305 -0.735 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.235 7.680 -1.279 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.733 9.239 -0.653 1.00 8.41 H new ATOM 927 N TYR A 59 10.109 6.583 1.196 1.00 7.97 N ATOM 928 CA TYR A 59 9.525 6.467 2.518 1.00 8.45 C ATOM 929 C TYR A 59 10.320 5.437 3.355 1.00 10.98 C ATOM 930 O TYR A 59 9.935 5.160 4.511 1.00 12.95 O ATOM 931 CB TYR A 59 8.082 5.868 2.348 1.00 7.94 C ATOM 932 CG TYR A 59 6.987 6.949 2.281 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.731 7.679 3.340 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.241 7.038 1.109 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.724 8.677 3.309 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.178 8.002 1.018 1.00 6.52 C ATOM 937 CZ TYR A 59 4.915 8.849 2.174 1.00 6.76 C ATOM 938 OH TYR A 59 3.910 9.838 2.046 1.00 7.63 O ATOM 0 H TYR A 59 9.874 5.811 0.573 1.00 7.97 H new ATOM 0 HA TYR A 59 9.527 7.444 3.002 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.048 5.268 1.439 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.872 5.197 3.181 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.294 7.518 4.247 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.459 6.388 0.275 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.577 9.313 4.169 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.590 8.096 0.117 1.00 6.52 H new ATOM 0 HH TYR A 59 4.313 10.727 2.135 1.00 7.63 H new ATOM 948 N ASN A 60 11.511 5.040 2.864 1.00 12.38 N ATOM 949 CA ASN A 60 12.346 4.095 3.561 1.00 13.94 C ATOM 950 C ASN A 60 11.628 2.737 3.760 1.00 14.16 C ATOM 951 O ASN A 60 11.625 2.137 4.874 1.00 14.26 O ATOM 952 CB ASN A 60 13.123 4.660 4.737 1.00 19.23 C ATOM 953 CG ASN A 60 13.872 5.925 4.307 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.373 7.056 4.316 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.154 5.741 4.030 1.00 24.09 N ATOM 0 H ASN A 60 11.900 5.372 1.982 1.00 12.38 H new ATOM 0 HA ASN A 60 13.181 3.857 2.902 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.443 4.891 5.557 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.829 3.917 5.108 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.750 6.541 3.819 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.545 4.799 4.028 1.00 24.09 H new ATOM 962 N ILE A 61 10.977 2.244 2.700 1.00 11.08 N ATOM 963 CA ILE A 61 10.379 0.957 2.761 1.00 11.78 C ATOM 964 C ILE A 61 11.341 -0.018 2.217 1.00 13.74 C ATOM 965 O ILE A 61 12.119 0.353 1.366 1.00 14.60 O ATOM 966 CB ILE A 61 9.062 0.997 2.017 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.163 1.996 2.789 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.422 -0.389 1.835 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.774 2.253 2.161 1.00 11.42 C ATOM 0 H ILE A 61 10.865 2.730 1.810 1.00 11.08 H new ATOM 0 HA ILE A 61 10.149 0.651 3.782 1.00 11.78 H new ATOM 0 HB ILE A 61 9.210 1.331 0.990 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.022 1.624 3.804 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.690 2.947 2.869 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.481 -0.287 1.294 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.098 -1.030 1.270 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.233 -0.833 2.812 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.223 2.965 2.775 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.898 2.660 1.157 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.220 1.316 2.107 1.00 11.42 H new ATOM 981 N GLN A 62 11.287 -1.265 2.710 1.00 13.97 N ATOM 982 CA GLN A 62 12.322 -2.282 2.337 1.00 15.52 C ATOM 983 C GLN A 62 11.666 -3.659 2.197 1.00 13.94 C ATOM 984 O GLN A 62 10.447 -3.839 2.391 1.00 12.15 O ATOM 985 CB GLN A 62 13.437 -2.380 3.455 1.00 19.53 C ATOM 986 CG GLN A 62 14.087 -0.960 3.909 1.00 26.38 C ATOM 987 CD GLN A 62 15.366 -1.169 4.674 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.364 -1.720 5.759 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.491 -0.638 4.151 1.00 32.71 N ATOM 0 H GLN A 62 10.567 -1.601 3.350 1.00 13.97 H new ATOM 0 HA GLN A 62 12.774 -1.974 1.394 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.007 -2.862 4.333 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.235 -3.028 3.094 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.282 -0.348 3.028 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.376 -0.412 4.527 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.464 -0.182 3.239 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.369 -0.693 4.668 1.00 32.71 H new ATOM 998 N LYS A 63 12.492 -4.680 1.741 1.00 11.73 N ATOM 999 CA LYS A 63 12.090 -6.057 1.555 1.00 11.97 C ATOM 1000 C LYS A 63 11.632 -6.589 2.912 1.00 10.41 C ATOM 1001 O LYS A 63 12.066 -6.217 3.953 1.00 9.59 O ATOM 1002 CB LYS A 63 13.371 -6.851 1.018 1.00 13.73 C ATOM 1003 CG LYS A 63 14.582 -6.852 2.010 1.00 16.98 C ATOM 1004 CD LYS A 63 15.746 -7.543 1.283 1.00 20.19 C ATOM 1005 CE LYS A 63 17.101 -7.298 1.918 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.449 -5.869 1.574 1.00 25.97 N ATOM 0 H LYS A 63 13.470 -4.519 1.499 1.00 11.73 H new ATOM 0 HA LYS A 63 11.274 -6.170 0.841 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.085 -7.882 0.809 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.689 -6.410 0.073 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.852 -5.834 2.293 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.330 -7.382 2.928 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.558 -8.616 1.255 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.772 -7.197 0.250 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.062 -7.445 2.997 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.849 -7.990 1.529 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.480 -5.742 1.622 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.118 -5.653 0.612 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.989 -5.227 2.251 1.00 25.97 H new ATOM 1020 N GLU A 64 10.550 -7.426 2.912 1.00 10.04 N ATOM 1021 CA GLU A 64 9.990 -8.067 4.071 1.00 10.94 C ATOM 1022 C GLU A 64 9.555 -7.140 5.125 1.00 9.74 C ATOM 1023 O GLU A 64 10.021 -7.234 6.276 1.00 9.42 O ATOM 1024 CB GLU A 64 10.800 -9.355 4.498 1.00 18.31 C ATOM 1025 CG GLU A 64 10.776 -10.389 3.403 1.00 24.16 C ATOM 1026 CD GLU A 64 11.578 -11.624 3.716 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.395 -12.238 4.830 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.408 -12.068 2.908 1.00 32.61 O ATOM 0 H GLU A 64 10.049 -7.660 2.055 1.00 10.04 H new ATOM 0 HA GLU A 64 9.025 -8.484 3.782 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.831 -9.083 4.725 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.373 -9.774 5.409 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.743 -10.677 3.211 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.158 -9.942 2.485 1.00 24.16 H new ATOM 1035 N SER A 65 8.682 -6.187 4.761 1.00 6.85 N ATOM 1036 CA SER A 65 8.220 -5.177 5.630 1.00 6.90 C ATOM 1037 C SER A 65 6.703 -5.135 5.618 1.00 4.72 C ATOM 1038 O SER A 65 6.066 -5.561 4.603 1.00 3.91 O ATOM 1039 CB SER A 65 8.777 -3.817 5.195 1.00 7.28 C ATOM 1040 OG SER A 65 8.566 -2.794 6.178 1.00 10.56 O ATOM 0 H SER A 65 8.288 -6.126 3.822 1.00 6.85 H new ATOM 0 HA SER A 65 8.563 -5.398 6.641 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.845 -3.912 4.999 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.306 -3.518 4.258 1.00 7.28 H new ATOM 0 HG SER A 65 8.939 -1.948 5.855 1.00 10.56 H new ATOM 1046 N THR A 66 6.051 -4.697 6.685 1.00 4.48 N ATOM 1047 CA THR A 66 4.644 -4.718 6.795 1.00 3.80 C ATOM 1048 C THR A 66 4.071 -3.349 6.541 1.00 4.60 C ATOM 1049 O THR A 66 4.364 -2.457 7.299 1.00 5.33 O ATOM 1050 CB THR A 66 4.120 -5.333 8.124 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.484 -6.736 8.228 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.574 -5.290 8.072 1.00 3.40 C ATOM 0 H THR A 66 6.520 -4.312 7.505 1.00 4.48 H new ATOM 0 HA THR A 66 4.287 -5.394 6.018 1.00 3.80 H new ATOM 0 HB THR A 66 4.542 -4.777 8.961 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.145 -7.100 9.072 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.167 -5.714 8.990 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.242 -4.257 7.971 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.222 -5.869 7.218 1.00 3.40 H new ATOM 1060 N LEU A 67 3.232 -3.216 5.515 1.00 4.17 N ATOM 1061 CA LEU A 67 2.313 -2.106 5.337 1.00 3.85 C ATOM 1062 C LEU A 67 0.911 -2.445 5.719 1.00 3.80 C ATOM 1063 O LEU A 67 0.435 -3.619 5.791 1.00 5.54 O ATOM 1064 CB LEU A 67 2.299 -1.593 3.883 1.00 7.18 C ATOM 1065 CG LEU A 67 3.690 -1.595 3.181 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.511 -1.052 1.789 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.705 -0.738 3.951 1.00 11.66 C ATOM 0 H LEU A 67 3.176 -3.903 4.763 1.00 4.17 H new ATOM 0 HA LEU A 67 2.686 -1.328 6.003 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.612 -2.208 3.301 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.903 -0.577 3.874 1.00 7.18 H new ATOM 0 HG LEU A 67 4.078 -2.613 3.151 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.472 -1.043 1.276 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.812 -1.683 1.240 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.119 -0.036 1.842 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.665 -0.760 3.436 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.346 0.290 4.006 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.825 -1.134 4.959 1.00 11.66 H new ATOM 1079 N HIS A 68 0.083 -1.399 6.121 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.205 -1.588 6.654 1.00 4.17 C ATOM 1081 C HIS A 68 -2.140 -0.972 5.661 1.00 5.32 C ATOM 1082 O HIS A 68 -1.918 0.158 5.139 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.369 -0.993 7.973 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.314 -1.491 8.924 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.975 -0.968 9.026 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.399 -2.467 9.853 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.649 -1.662 10.004 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.792 -2.543 10.563 1.00 16.30 N ATOM 0 H HIS A 68 0.356 -0.418 6.056 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.403 -2.649 6.806 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.311 0.093 7.896 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.358 -1.232 8.364 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.263 -3.094 10.019 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.685 -1.526 10.277 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.984 -3.151 11.359 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.249 -1.689 5.370 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.251 -1.215 4.448 1.00 3.97 C ATOM 1098 C LEU A 69 -5.505 -0.862 5.146 1.00 5.07 C ATOM 1099 O LEU A 69 -6.155 -1.725 5.764 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.545 -2.302 3.382 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.700 -2.138 2.371 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.569 -0.846 1.563 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.763 -3.283 1.288 1.00 9.96 C ATOM 0 H LEU A 69 -3.454 -2.602 5.775 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.862 -0.318 3.967 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.631 -2.435 2.803 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.721 -3.234 3.918 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.591 -2.152 2.999 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.401 -0.769 0.863 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.583 0.009 2.239 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.630 -0.856 1.010 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.599 -3.100 0.613 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.834 -3.297 0.719 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.900 -4.245 1.783 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.949 0.365 4.996 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.191 0.782 5.609 1.00 6.26 C ATOM 1117 C VAL A 70 -8.148 1.237 4.452 1.00 9.22 C ATOM 1118 O VAL A 70 -7.760 2.086 3.673 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.961 1.928 6.540 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.281 2.610 6.988 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.215 1.441 7.768 1.00 8.54 C ATOM 0 H VAL A 70 -5.472 1.089 4.458 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.621 -0.039 6.184 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.375 2.669 5.997 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.053 3.435 7.663 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.809 2.991 6.114 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.910 1.883 7.503 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.047 2.277 8.447 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.805 0.676 8.273 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.256 1.019 7.468 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.354 0.647 4.372 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.299 1.034 3.316 1.00 16.06 C ATOM 1133 C LEU A 71 -11.126 2.184 3.751 1.00 18.09 C ATOM 1134 O LEU A 71 -11.647 2.247 4.847 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.206 -0.082 2.811 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.543 -1.353 2.234 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.573 -2.201 1.451 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.378 -0.981 1.359 1.00 19.57 C ATOM 0 H LEU A 71 -9.688 -0.078 5.007 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.666 1.306 2.471 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.850 -0.387 3.636 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.852 0.337 2.039 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.172 -1.957 3.062 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.085 -3.091 1.054 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.382 -2.498 2.118 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.979 -1.612 0.629 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.920 -1.886 0.959 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.726 -0.356 0.536 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.643 -0.431 1.947 1.00 19.57 H new