USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 55 THR OG1 : rot -47:sc= 1.83 USER MOD Set 1.2: A 57 SER OG : rot -9:sc= 0.772 USER MOD Set 2.1: A 7 THR OG1 : rot 113:sc= 0.51 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.17 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 166:sc= 1.14 (180deg=-0.0225) USER MOD Set 3.2: A 12 THR OG1 : rot 171:sc= 0.985 USER MOD Single : A 1 MET CE :methyl -172:sc= 0 (180deg=-0.13) USER MOD Single : A 1 MET N :NH3+ 144:sc= 1.29 (180deg=1.06) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 11 LYS NZ :NH3+ 158:sc= 1.23 (180deg=1.1) 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 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.141 K(o=0.14,f=-0.43) USER MOD Single : A 27 LYS NZ :NH3+ 160:sc= 2.34 (180deg=1.85) USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0175) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.0921 K(o=0.092,f=-1.1) USER MOD Single : A 41 GLN : amide:sc= 0.679 K(o=0.68,f=-4.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.154 K(o=-0.15,f=-0.9) USER MOD Single : A 59 TYR OH : rot 80:sc= 0.478 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=-0.22) USER MOD Single : A 63 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0231) USER MOD Single : A 65 SER OG : rot 82:sc= 1.2 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0.00426 X(o=0.0043,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.721 -6.741 -4.746 1.00 9.67 N ATOM 2 CA MET A 1 11.701 -7.231 -3.359 1.00 10.38 C ATOM 3 C MET A 1 10.304 -7.445 -2.921 1.00 9.62 C ATOM 4 O MET A 1 9.365 -7.248 -3.723 1.00 9.62 O ATOM 5 CB MET A 1 12.635 -6.242 -2.519 1.00 13.77 C ATOM 6 CG MET A 1 12.200 -4.731 -2.380 1.00 16.29 C ATOM 7 SD MET A 1 10.664 -4.453 -1.456 1.00 17.17 S ATOM 8 CE MET A 1 10.954 -2.720 -0.960 1.00 16.11 C ATOM 0 H1 MET A 1 12.495 -6.056 -4.861 1.00 9.67 H new ATOM 0 H2 MET A 1 11.867 -7.541 -5.395 1.00 9.67 H new ATOM 0 H3 MET A 1 10.815 -6.279 -4.964 1.00 9.67 H new ATOM 0 HA MET A 1 12.127 -8.223 -3.210 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.733 -6.652 -1.514 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.627 -6.261 -2.969 1.00 13.77 H new ATOM 0 HG2 MET A 1 13.004 -4.181 -1.891 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.086 -4.309 -3.378 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.180 -2.408 -0.259 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.931 -2.637 -0.483 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.925 -2.080 -1.841 1.00 16.11 H new ATOM 20 N GLN A 2 10.063 -7.947 -1.712 1.00 9.27 N ATOM 21 CA GLN A 2 8.685 -8.422 -1.456 1.00 9.07 C ATOM 22 C GLN A 2 8.217 -7.779 -0.120 1.00 8.72 C ATOM 23 O GLN A 2 8.949 -7.620 0.846 1.00 8.22 O ATOM 24 CB GLN A 2 8.661 -10.012 -1.233 1.00 14.46 C ATOM 25 CG GLN A 2 7.356 -10.476 -0.640 1.00 17.01 C ATOM 26 CD GLN A 2 7.381 -11.994 -0.548 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.454 -12.658 -1.598 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.316 -12.680 0.553 1.00 19.49 N ATOM 0 H GLN A 2 10.731 -8.037 -0.947 1.00 9.27 H new ATOM 0 HA GLN A 2 8.053 -8.159 -2.304 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.826 -10.515 -2.186 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.481 -10.299 -0.575 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.212 -10.039 0.348 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.521 -10.148 -1.259 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.254 -12.199 1.451 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.327 -13.699 0.520 1.00 19.49 H new ATOM 37 N ILE A 3 6.927 -7.429 0.032 1.00 5.87 N ATOM 38 CA ILE A 3 6.435 -6.729 1.176 1.00 5.07 C ATOM 39 C ILE A 3 5.108 -7.321 1.458 1.00 4.01 C ATOM 40 O ILE A 3 4.397 -7.774 0.574 1.00 4.61 O ATOM 41 CB ILE A 3 6.313 -5.189 1.029 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.290 -4.690 -0.013 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.702 -4.558 0.871 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.850 -3.222 -0.065 1.00 10.83 C ATOM 0 H ILE A 3 6.207 -7.639 -0.660 1.00 5.87 H new ATOM 0 HA ILE A 3 7.158 -6.846 1.984 1.00 5.07 H new ATOM 0 HB ILE A 3 5.874 -4.837 1.963 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.694 -4.935 -0.995 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.387 -5.287 0.118 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.601 -3.477 0.769 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.307 -4.785 1.749 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.187 -4.963 -0.017 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.127 -3.087 -0.870 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.391 -2.946 0.884 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.718 -2.588 -0.247 1.00 10.83 H new ATOM 56 N PHE A 4 4.718 -7.322 2.729 1.00 4.55 N ATOM 57 CA PHE A 4 3.427 -7.734 3.234 1.00 4.68 C ATOM 58 C PHE A 4 2.499 -6.525 3.484 1.00 5.30 C ATOM 59 O PHE A 4 2.866 -5.487 4.030 1.00 5.58 O ATOM 60 CB PHE A 4 3.618 -8.465 4.572 1.00 4.83 C ATOM 61 CG PHE A 4 4.724 -9.467 4.567 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.646 -10.641 3.811 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.810 -9.252 5.366 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.671 -11.670 3.976 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.948 -10.103 5.368 1.00 10.61 C ATOM 66 CZ PHE A 4 6.789 -11.329 4.757 1.00 8.90 C ATOM 0 H PHE A 4 5.341 -7.014 3.476 1.00 4.55 H new ATOM 0 HA PHE A 4 2.971 -8.382 2.486 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.813 -7.728 5.351 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.688 -8.968 4.835 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.836 -10.786 3.112 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.804 -8.397 6.026 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.574 -12.644 3.520 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.882 -9.807 5.821 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.566 -12.068 4.886 1.00 8.90 H new ATOM 76 N VAL A 5 1.243 -6.768 3.209 1.00 4.44 N ATOM 77 CA VAL A 5 0.217 -5.836 3.519 1.00 3.87 C ATOM 78 C VAL A 5 -0.796 -6.578 4.335 1.00 4.93 C ATOM 79 O VAL A 5 -1.058 -7.725 4.048 1.00 6.84 O ATOM 80 CB VAL A 5 -0.429 -5.216 2.265 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.690 -4.448 2.580 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.618 -4.283 1.483 1.00 9.13 C ATOM 0 H VAL A 5 0.913 -7.624 2.762 1.00 4.44 H new ATOM 0 HA VAL A 5 0.637 -4.993 4.067 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.714 -6.046 1.618 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.103 -4.033 1.660 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.420 -5.118 3.035 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.459 -3.638 3.272 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.138 -3.857 0.602 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.950 -3.479 2.140 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.478 -4.879 1.176 1.00 9.13 H new ATOM 92 N LYS A 6 -1.295 -5.937 5.420 1.00 6.04 N ATOM 93 CA LYS A 6 -2.409 -6.525 6.113 1.00 6.12 C ATOM 94 C LYS A 6 -3.618 -5.627 6.163 1.00 6.57 C ATOM 95 O LYS A 6 -3.493 -4.438 6.478 1.00 5.76 O ATOM 96 CB LYS A 6 -2.017 -7.073 7.454 1.00 7.45 C ATOM 97 CG LYS A 6 -1.274 -8.421 7.554 1.00 11.12 C ATOM 98 CD LYS A 6 -0.674 -8.684 8.932 1.00 14.54 C ATOM 99 CE LYS A 6 -0.568 -10.115 9.395 1.00 18.84 C ATOM 100 NZ LYS A 6 0.165 -10.917 8.377 1.00 20.55 N ATOM 0 H LYS A 6 -0.948 -5.057 5.801 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.722 -7.382 5.517 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.393 -6.323 7.940 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.928 -7.161 8.046 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.965 -9.227 7.307 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.478 -8.444 6.809 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.327 -8.252 8.949 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.269 -8.139 9.665 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.048 -10.161 10.352 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.563 -10.531 9.553 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.445 -11.830 8.790 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.452 -11.083 7.556 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.014 -10.399 8.073 1.00 20.55 H new ATOM 114 N THR A 7 -4.828 -6.105 5.798 1.00 7.41 N ATOM 115 CA THR A 7 -6.049 -5.297 5.881 1.00 7.48 C ATOM 116 C THR A 7 -6.388 -5.056 7.258 1.00 8.75 C ATOM 117 O THR A 7 -5.834 -5.657 8.192 1.00 8.58 O ATOM 118 CB THR A 7 -7.180 -5.897 5.103 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.702 -7.142 5.560 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.767 -6.187 3.659 1.00 9.17 C ATOM 0 H THR A 7 -4.978 -7.050 5.443 1.00 7.41 H new ATOM 0 HA THR A 7 -5.855 -4.333 5.412 1.00 7.48 H new ATOM 0 HB THR A 7 -7.944 -5.129 5.224 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.614 -7.012 5.893 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.609 -6.622 3.120 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.466 -5.259 3.173 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.932 -6.887 3.653 1.00 9.17 H new ATOM 128 N LEU A 8 -7.292 -4.052 7.461 1.00 9.84 N ATOM 129 CA LEU A 8 -7.873 -3.803 8.778 1.00 14.15 C ATOM 130 C LEU A 8 -8.547 -4.970 9.410 1.00 17.37 C ATOM 131 O LEU A 8 -8.382 -5.177 10.583 1.00 17.01 O ATOM 132 CB LEU A 8 -8.668 -2.462 8.743 1.00 16.63 C ATOM 133 CG LEU A 8 -8.884 -1.827 10.102 1.00 18.88 C ATOM 134 CD1 LEU A 8 -7.658 -1.078 10.606 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.151 -0.905 10.186 1.00 18.59 C ATOM 0 H LEU A 8 -7.618 -3.421 6.729 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.063 -3.667 9.494 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.137 -1.755 8.105 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.639 -2.641 8.281 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.065 -2.676 10.761 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.872 -0.645 11.583 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -6.819 -1.769 10.692 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -7.403 -0.283 9.905 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -10.233 -0.490 11.191 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.059 -0.093 9.465 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.043 -1.490 9.961 1.00 18.59 H new ATOM 147 N THR A 9 -9.248 -5.817 8.627 1.00 18.33 N ATOM 148 CA THR A 9 -9.877 -7.018 9.019 1.00 19.24 C ATOM 149 C THR A 9 -8.905 -8.207 9.043 1.00 19.48 C ATOM 150 O THR A 9 -9.226 -9.406 8.993 1.00 23.14 O ATOM 151 CB THR A 9 -11.027 -7.397 8.068 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.588 -7.381 6.741 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.245 -6.448 8.144 1.00 19.70 C ATOM 0 H THR A 9 -9.377 -5.630 7.633 1.00 18.33 H new ATOM 0 HA THR A 9 -10.255 -6.825 10.023 1.00 19.24 H new ATOM 0 HB THR A 9 -11.338 -8.391 8.390 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.329 -7.626 6.148 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.011 -6.783 7.445 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.649 -6.455 9.156 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.934 -5.436 7.885 1.00 19.70 H new ATOM 161 N GLY A 10 -7.625 -7.850 9.124 1.00 19.43 N ATOM 162 CA GLY A 10 -6.448 -8.715 9.315 1.00 18.74 C ATOM 163 C GLY A 10 -5.976 -9.739 8.234 1.00 17.62 C ATOM 164 O GLY A 10 -5.176 -10.608 8.529 1.00 19.74 O ATOM 0 H GLY A 10 -7.355 -6.869 9.053 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.603 -8.054 9.509 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.624 -9.284 10.228 1.00 18.74 H new ATOM 168 N LYS A 11 -6.462 -9.540 6.954 1.00 13.56 N ATOM 169 CA LYS A 11 -6.223 -10.446 5.829 1.00 11.91 C ATOM 170 C LYS A 11 -4.897 -9.985 5.169 1.00 10.18 C ATOM 171 O LYS A 11 -4.693 -8.875 4.678 1.00 9.10 O ATOM 172 CB LYS A 11 -7.447 -10.383 4.824 1.00 13.43 C ATOM 173 CG LYS A 11 -7.583 -11.603 3.835 1.00 16.69 C ATOM 174 CD LYS A 11 -6.853 -11.355 2.550 1.00 17.92 C ATOM 175 CE LYS A 11 -6.535 -12.593 1.765 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.021 -12.269 0.435 1.00 21.93 N ATOM 0 H LYS A 11 -7.031 -8.732 6.703 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.135 -11.485 6.146 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.366 -10.305 5.404 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.363 -9.469 4.235 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -7.190 -12.502 4.309 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -8.637 -11.787 3.626 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.453 -10.690 1.929 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -5.923 -10.831 2.771 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.799 -13.188 2.305 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.432 -13.205 1.670 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -5.476 -13.075 0.068 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -6.816 -12.068 -0.205 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -5.405 -11.433 0.495 1.00 21.93 H new ATOM 190 N THR A 12 -3.949 -10.905 5.084 1.00 9.63 N ATOM 191 CA THR A 12 -2.676 -10.721 4.492 1.00 9.85 C ATOM 192 C THR A 12 -2.778 -10.714 3.009 1.00 11.66 C ATOM 193 O THR A 12 -3.472 -11.473 2.294 1.00 12.33 O ATOM 194 CB THR A 12 -1.596 -11.657 4.894 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.522 -11.836 6.315 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.230 -11.207 4.359 1.00 9.63 C ATOM 0 H THR A 12 -4.076 -11.847 5.454 1.00 9.63 H new ATOM 0 HA THR A 12 -2.368 -9.753 4.887 1.00 9.85 H new ATOM 0 HB THR A 12 -1.854 -12.617 4.448 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.900 -12.564 6.521 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.536 -11.916 4.673 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.261 -11.166 3.270 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.007 -10.219 4.753 1.00 9.63 H new ATOM 204 N ILE A 13 -2.052 -9.716 2.367 1.00 10.42 N ATOM 205 CA ILE A 13 -1.765 -9.564 0.965 1.00 11.84 C ATOM 206 C ILE A 13 -0.219 -9.582 0.895 1.00 10.55 C ATOM 207 O ILE A 13 0.359 -9.006 1.809 1.00 11.92 O ATOM 208 CB ILE A 13 -2.332 -8.273 0.352 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.783 -7.931 0.795 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.318 -8.385 -1.182 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.345 -6.626 0.189 1.00 16.46 C ATOM 0 H ILE A 13 -1.638 -8.956 2.907 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.237 -10.356 0.384 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.689 -7.471 0.715 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.438 -8.757 0.519 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.809 -7.853 1.882 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.720 -7.470 -1.617 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.294 -8.532 -1.527 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.930 -9.233 -1.491 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.360 -6.465 0.551 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.716 -5.787 0.486 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.355 -6.705 -0.898 1.00 16.46 H new ATOM 223 N THR A 14 0.461 -10.204 -0.111 1.00 9.39 N ATOM 224 CA THR A 14 1.925 -10.256 -0.207 1.00 9.63 C ATOM 225 C THR A 14 2.300 -9.905 -1.607 1.00 11.20 C ATOM 226 O THR A 14 1.800 -10.528 -2.507 1.00 11.63 O ATOM 227 CB THR A 14 2.535 -11.613 0.138 1.00 10.38 C ATOM 228 OG1 THR A 14 2.094 -12.095 1.403 1.00 16.30 O ATOM 229 CG2 THR A 14 4.025 -11.515 0.275 1.00 11.66 C ATOM 0 H THR A 14 -0.009 -10.684 -0.878 1.00 9.39 H new ATOM 0 HA THR A 14 2.318 -9.554 0.529 1.00 9.63 H new ATOM 0 HB THR A 14 2.229 -12.274 -0.673 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.507 -12.965 1.583 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.433 -12.495 0.521 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.455 -11.168 -0.665 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.272 -10.810 1.069 1.00 11.66 H new ATOM 237 N LEU A 15 3.099 -8.832 -1.844 1.00 8.29 N ATOM 238 CA LEU A 15 3.244 -8.228 -3.122 1.00 9.03 C ATOM 239 C LEU A 15 4.722 -8.216 -3.612 1.00 8.59 C ATOM 240 O LEU A 15 5.611 -8.428 -2.824 1.00 7.79 O ATOM 241 CB LEU A 15 3.021 -6.700 -2.967 1.00 11.08 C ATOM 242 CG LEU A 15 1.514 -6.318 -2.640 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.406 -4.932 -2.121 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.699 -6.514 -3.884 1.00 15.27 C ATOM 0 H LEU A 15 3.654 -8.382 -1.116 1.00 8.29 H new ATOM 0 HA LEU A 15 2.568 -8.773 -3.780 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.665 -6.324 -2.172 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.325 -6.200 -3.887 1.00 11.08 H new ATOM 0 HG LEU A 15 1.131 -6.966 -1.851 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.362 -4.704 -1.908 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.992 -4.839 -1.207 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.785 -4.234 -2.867 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.341 -6.257 -3.682 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.084 -5.872 -4.676 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.761 -7.556 -4.199 1.00 15.27 H new ATOM 256 N GLU A 16 4.927 -8.105 -4.915 1.00 11.04 N ATOM 257 CA GLU A 16 6.234 -8.068 -5.431 1.00 11.50 C ATOM 258 C GLU A 16 6.514 -6.738 -6.034 1.00 10.13 C ATOM 259 O GLU A 16 5.815 -6.302 -6.899 1.00 9.83 O ATOM 260 CB GLU A 16 6.519 -9.224 -6.391 1.00 17.22 C ATOM 261 CG GLU A 16 6.686 -10.553 -5.650 1.00 23.33 C ATOM 262 CD GLU A 16 6.926 -11.708 -6.624 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.067 -11.977 -7.079 1.00 28.90 O ATOM 264 OE2 GLU A 16 5.891 -12.343 -6.950 1.00 28.86 O ATOM 0 H GLU A 16 4.187 -8.041 -5.614 1.00 11.04 H new ATOM 0 HA GLU A 16 6.926 -8.208 -4.601 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.704 -9.309 -7.109 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.424 -9.009 -6.960 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.523 -10.481 -4.955 1.00 23.33 H new ATOM 0 HG3 GLU A 16 5.795 -10.755 -5.056 1.00 23.33 H new ATOM 271 N VAL A 17 7.497 -6.029 -5.486 1.00 8.99 N ATOM 272 CA VAL A 17 7.673 -4.605 -5.754 1.00 8.85 C ATOM 273 C VAL A 17 9.154 -4.204 -5.872 1.00 8.04 C ATOM 274 O VAL A 17 9.996 -4.776 -5.246 1.00 8.99 O ATOM 275 CB VAL A 17 7.049 -3.642 -4.676 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.567 -4.020 -4.565 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.595 -3.744 -3.244 1.00 10.54 C ATOM 0 H VAL A 17 8.189 -6.422 -4.848 1.00 8.99 H new ATOM 0 HA VAL A 17 7.142 -4.482 -6.698 1.00 8.85 H new ATOM 0 HB VAL A 17 7.283 -2.636 -5.024 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.083 -3.380 -3.827 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.084 -3.887 -5.533 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.479 -5.061 -4.256 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.079 -3.027 -2.606 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.431 -4.752 -2.863 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.663 -3.526 -3.245 1.00 10.54 H new ATOM 287 N GLU A 18 9.397 -3.168 -6.740 1.00 7.29 N ATOM 288 CA GLU A 18 10.681 -2.591 -6.847 1.00 7.08 C ATOM 289 C GLU A 18 10.775 -1.284 -5.985 1.00 6.45 C ATOM 290 O GLU A 18 9.884 -0.408 -6.096 1.00 5.28 O ATOM 291 CB GLU A 18 11.033 -2.352 -8.337 1.00 10.28 C ATOM 292 CG GLU A 18 12.439 -1.830 -8.703 1.00 12.65 C ATOM 293 CD GLU A 18 13.629 -2.711 -8.271 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.572 -3.915 -7.973 1.00 18.17 O ATOM 295 OE2 GLU A 18 14.739 -2.130 -8.265 1.00 14.33 O ATOM 0 H GLU A 18 8.692 -2.754 -7.350 1.00 7.29 H new ATOM 0 HA GLU A 18 11.423 -3.281 -6.446 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.885 -3.294 -8.865 1.00 10.28 H new ATOM 0 HB3 GLU A 18 10.306 -1.645 -8.737 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.485 -1.700 -9.784 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.564 -0.843 -8.257 1.00 12.65 H new ATOM 302 N PRO A 19 11.778 -0.912 -5.221 1.00 7.24 N ATOM 303 CA PRO A 19 11.848 0.299 -4.462 1.00 7.07 C ATOM 304 C PRO A 19 11.613 1.677 -5.123 1.00 6.65 C ATOM 305 O PRO A 19 11.201 2.601 -4.483 1.00 6.37 O ATOM 306 CB PRO A 19 13.291 0.255 -3.882 1.00 7.61 C ATOM 307 CG PRO A 19 13.490 -1.242 -3.615 1.00 8.16 C ATOM 308 CD PRO A 19 12.760 -1.825 -4.803 1.00 7.49 C ATOM 0 HA PRO A 19 10.999 0.280 -3.778 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.025 0.643 -4.588 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.381 0.846 -2.971 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.543 -1.524 -3.594 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.057 -1.556 -2.665 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.459 -2.026 -5.615 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.301 -2.777 -4.535 1.00 7.49 H new ATOM 316 N SER A 20 11.781 1.819 -6.446 1.00 6.80 N ATOM 317 CA SER A 20 11.630 3.085 -7.170 1.00 6.28 C ATOM 318 C SER A 20 10.177 3.262 -7.731 1.00 8.45 C ATOM 319 O SER A 20 9.896 4.273 -8.374 1.00 7.26 O ATOM 320 CB SER A 20 12.573 3.175 -8.358 1.00 8.57 C ATOM 321 OG SER A 20 12.408 2.052 -9.226 1.00 11.13 O ATOM 0 H SER A 20 12.031 1.039 -7.053 1.00 6.80 H new ATOM 0 HA SER A 20 11.859 3.864 -6.442 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.384 4.096 -8.909 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.604 3.220 -8.007 1.00 8.57 H new ATOM 0 HG SER A 20 13.023 2.132 -9.984 1.00 11.13 H new ATOM 327 N ASP A 21 9.307 2.271 -7.523 1.00 7.50 N ATOM 328 CA ASP A 21 7.953 2.204 -7.958 1.00 7.70 C ATOM 329 C ASP A 21 7.012 3.023 -7.137 1.00 7.08 C ATOM 330 O ASP A 21 7.215 3.212 -5.906 1.00 8.11 O ATOM 331 CB ASP A 21 7.504 0.687 -8.140 1.00 11.00 C ATOM 332 CG ASP A 21 6.262 0.467 -8.999 1.00 15.32 C ATOM 333 OD1 ASP A 21 5.728 1.397 -9.634 1.00 14.36 O ATOM 334 OD2 ASP A 21 5.902 -0.710 -9.148 1.00 18.03 O ATOM 0 H ASP A 21 9.576 1.437 -7.001 1.00 7.50 H new ATOM 0 HA ASP A 21 7.901 2.677 -8.939 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.332 0.132 -8.581 1.00 11.00 H new ATOM 0 HB3 ASP A 21 7.323 0.259 -7.154 1.00 11.00 H new ATOM 339 N THR A 22 5.873 3.544 -7.665 1.00 5.37 N ATOM 340 CA THR A 22 5.105 4.494 -6.927 1.00 6.01 C ATOM 341 C THR A 22 4.026 3.879 -6.112 1.00 8.01 C ATOM 342 O THR A 22 3.610 2.752 -6.412 1.00 8.11 O ATOM 343 CB THR A 22 4.374 5.569 -7.773 1.00 8.92 C ATOM 344 OG1 THR A 22 3.747 4.987 -8.904 1.00 10.22 O ATOM 345 CG2 THR A 22 5.492 6.460 -8.327 1.00 9.65 C ATOM 0 H THR A 22 5.499 3.307 -8.584 1.00 5.37 H new ATOM 0 HA THR A 22 5.885 4.951 -6.319 1.00 6.01 H new ATOM 0 HB THR A 22 3.627 6.084 -7.169 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.292 5.684 -9.420 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.058 7.250 -8.940 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.046 6.905 -7.500 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.168 5.859 -8.935 1.00 9.65 H new ATOM 353 N ILE A 23 3.640 4.496 -4.974 1.00 8.32 N ATOM 354 CA ILE A 23 2.516 4.049 -4.144 1.00 9.92 C ATOM 355 C ILE A 23 1.288 3.767 -4.961 1.00 10.01 C ATOM 356 O ILE A 23 0.669 2.716 -4.810 1.00 8.71 O ATOM 357 CB ILE A 23 2.169 5.043 -3.039 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.376 5.349 -2.134 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.944 4.630 -2.133 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.061 4.115 -1.460 1.00 12.30 C ATOM 0 H ILE A 23 4.108 5.325 -4.608 1.00 8.32 H new ATOM 0 HA ILE A 23 2.852 3.123 -3.679 1.00 9.92 H new ATOM 0 HB ILE A 23 1.874 5.938 -3.588 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.124 5.876 -2.726 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.052 6.033 -1.349 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.775 5.398 -1.378 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.053 4.527 -2.752 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.158 3.680 -1.643 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.897 4.453 -0.847 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.337 3.595 -0.832 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.427 3.436 -2.230 1.00 12.30 H new ATOM 372 N GLU A 24 0.917 4.674 -5.875 1.00 9.54 N ATOM 373 CA GLU A 24 -0.086 4.419 -6.855 1.00 11.81 C ATOM 374 C GLU A 24 0.088 3.067 -7.608 1.00 11.14 C ATOM 375 O GLU A 24 -0.957 2.375 -7.705 1.00 10.62 O ATOM 376 CB GLU A 24 -0.146 5.575 -7.959 1.00 19.24 C ATOM 377 CG GLU A 24 -0.976 5.224 -9.248 1.00 27.76 C ATOM 378 CD GLU A 24 -1.286 6.452 -10.014 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.339 7.148 -10.487 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.481 6.780 -10.195 1.00 36.51 O ATOM 0 H GLU A 24 1.324 5.608 -5.935 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.010 4.379 -6.278 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.572 6.469 -7.504 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.872 5.824 -8.258 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.413 4.531 -9.873 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.901 4.720 -8.967 1.00 27.76 H new ATOM 387 N ASN A 25 1.268 2.630 -8.079 1.00 9.43 N ATOM 388 CA ASN A 25 1.309 1.409 -8.899 1.00 10.96 C ATOM 389 C ASN A 25 1.453 0.171 -8.019 1.00 9.68 C ATOM 390 O ASN A 25 1.098 -0.961 -8.413 1.00 9.33 O ATOM 391 CB ASN A 25 2.460 1.587 -9.958 1.00 16.78 C ATOM 392 CG ASN A 25 2.404 0.453 -10.936 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.358 0.218 -11.545 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.588 -0.109 -11.187 1.00 24.70 N ATOM 0 H ASN A 25 2.169 3.080 -7.916 1.00 9.43 H new ATOM 0 HA ASN A 25 0.375 1.255 -9.439 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.349 2.538 -10.478 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.430 1.607 -9.460 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.678 -0.795 -11.936 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.403 0.147 -10.629 1.00 24.70 H new ATOM 401 N VAL A 26 1.796 0.305 -6.744 1.00 6.52 N ATOM 402 CA VAL A 26 1.593 -0.628 -5.665 1.00 5.53 C ATOM 403 C VAL A 26 0.085 -0.797 -5.344 1.00 4.42 C ATOM 404 O VAL A 26 -0.376 -1.895 -5.056 1.00 3.40 O ATOM 405 CB VAL A 26 2.447 -0.191 -4.408 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.226 -1.095 -3.171 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.979 -0.301 -4.765 1.00 8.12 C ATOM 0 H VAL A 26 2.266 1.150 -6.419 1.00 6.52 H new ATOM 0 HA VAL A 26 1.945 -1.613 -5.971 1.00 5.53 H new ATOM 0 HB VAL A 26 2.132 0.824 -4.166 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.842 -0.739 -2.345 1.00 7.25 H new ATOM 0 HG12 VAL A 26 1.176 -1.063 -2.880 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.504 -2.120 -3.415 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.576 -0.001 -3.903 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.218 -1.331 -5.031 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.204 0.353 -5.607 1.00 8.12 H new ATOM 417 N LYS A 27 -0.726 0.306 -5.361 1.00 2.64 N ATOM 418 CA LYS A 27 -2.194 0.170 -5.174 1.00 4.14 C ATOM 419 C LYS A 27 -2.886 -0.515 -6.331 1.00 5.58 C ATOM 420 O LYS A 27 -3.899 -1.198 -6.184 1.00 4.11 O ATOM 421 CB LYS A 27 -2.897 1.503 -4.873 1.00 3.97 C ATOM 422 CG LYS A 27 -2.477 2.185 -3.587 1.00 7.45 C ATOM 423 CD LYS A 27 -3.240 3.461 -3.483 1.00 9.02 C ATOM 424 CE LYS A 27 -3.098 4.270 -2.204 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.077 5.343 -2.309 1.00 15.47 N ATOM 0 H LYS A 27 -0.397 1.262 -5.497 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.286 -0.469 -4.296 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.714 2.186 -5.703 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.972 1.327 -4.836 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.683 1.545 -2.729 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.404 2.379 -3.589 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.943 4.098 -4.317 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.297 3.231 -3.618 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.286 3.652 -1.326 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.089 4.669 -2.102 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.277 5.724 -1.362 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.699 6.100 -2.914 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.955 4.973 -2.726 1.00 15.47 H new ATOM 439 N ALA A 28 -2.328 -0.504 -7.571 1.00 6.61 N ATOM 440 CA ALA A 28 -2.738 -1.197 -8.770 1.00 7.74 C ATOM 441 C ALA A 28 -2.578 -2.700 -8.597 1.00 9.17 C ATOM 442 O ALA A 28 -3.447 -3.524 -8.881 1.00 11.45 O ATOM 443 CB ALA A 28 -1.875 -0.714 -9.891 1.00 7.68 C ATOM 0 H ALA A 28 -1.494 0.057 -7.747 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.788 -0.996 -8.981 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.160 -1.220 -10.814 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.004 0.362 -10.012 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.831 -0.931 -9.666 1.00 7.68 H new ATOM 449 N LYS A 29 -1.443 -3.092 -8.045 1.00 8.96 N ATOM 450 CA LYS A 29 -1.169 -4.489 -7.771 1.00 7.90 C ATOM 451 C LYS A 29 -2.204 -4.956 -6.635 1.00 6.92 C ATOM 452 O LYS A 29 -2.803 -6.028 -6.828 1.00 6.87 O ATOM 453 CB LYS A 29 0.295 -4.662 -7.181 1.00 10.28 C ATOM 454 CG LYS A 29 1.433 -4.477 -8.187 1.00 14.94 C ATOM 455 CD LYS A 29 2.788 -4.210 -7.472 1.00 19.69 C ATOM 456 CE LYS A 29 3.929 -3.641 -8.335 1.00 22.63 C ATOM 457 NZ LYS A 29 4.129 -4.432 -9.556 1.00 24.98 N ATOM 0 H LYS A 29 -0.692 -2.456 -7.777 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.260 -5.070 -8.688 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.429 -3.946 -6.370 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.377 -5.657 -6.744 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.518 -5.368 -8.809 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.201 -3.645 -8.852 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.607 -3.518 -6.649 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.130 -5.147 -7.032 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.704 -2.609 -8.602 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.852 -3.626 -7.755 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.937 -4.051 -10.088 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.318 -5.422 -9.301 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.273 -4.384 -10.145 1.00 24.98 H new ATOM 471 N ILE A 30 -2.463 -4.169 -5.582 1.00 4.57 N ATOM 472 CA ILE A 30 -3.516 -4.517 -4.600 1.00 5.58 C ATOM 473 C ILE A 30 -4.910 -4.535 -5.278 1.00 7.26 C ATOM 474 O ILE A 30 -5.678 -5.392 -4.888 1.00 9.46 O ATOM 475 CB ILE A 30 -3.423 -3.628 -3.379 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.106 -3.787 -2.715 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.630 -3.873 -2.485 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.830 -2.830 -1.522 1.00 2.00 C ATOM 0 H ILE A 30 -1.970 -3.298 -5.384 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.357 -5.531 -4.233 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.464 -2.576 -3.660 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.021 -4.814 -2.360 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.324 -3.642 -3.461 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.566 -3.234 -1.604 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.543 -3.643 -3.035 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.647 -4.918 -2.175 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.840 -3.034 -1.113 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.874 -1.797 -1.867 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.582 -2.987 -0.748 1.00 2.00 H new ATOM 490 N GLN A 31 -5.256 -3.706 -6.269 1.00 7.06 N ATOM 491 CA GLN A 31 -6.501 -3.765 -6.966 1.00 8.67 C ATOM 492 C GLN A 31 -6.585 -5.073 -7.736 1.00 10.90 C ATOM 493 O GLN A 31 -7.604 -5.828 -7.727 1.00 9.63 O ATOM 494 CB GLN A 31 -6.657 -2.580 -7.972 1.00 9.12 C ATOM 495 CG GLN A 31 -8.056 -2.377 -8.611 1.00 10.76 C ATOM 496 CD GLN A 31 -8.022 -1.440 -9.801 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.358 -0.261 -9.776 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.625 -1.933 -10.991 1.00 14.76 N ATOM 0 H GLN A 31 -4.644 -2.961 -6.602 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.300 -3.697 -6.228 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.384 -1.660 -7.456 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.935 -2.721 -8.776 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.452 -3.343 -8.925 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.740 -1.981 -7.861 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -7.335 -2.908 -11.068 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.615 -1.331 -11.814 1.00 14.76 H new ATOM 507 N ASP A 32 -5.514 -5.448 -8.328 1.00 10.93 N ATOM 508 CA ASP A 32 -5.457 -6.742 -9.038 1.00 14.01 C ATOM 509 C ASP A 32 -5.670 -7.944 -8.067 1.00 14.04 C ATOM 510 O ASP A 32 -6.381 -8.869 -8.439 1.00 13.39 O ATOM 511 CB ASP A 32 -4.150 -6.791 -9.918 1.00 18.01 C ATOM 512 CG ASP A 32 -4.184 -7.904 -10.909 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.723 -7.781 -12.023 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.612 -8.977 -10.513 1.00 26.29 O ATOM 0 H ASP A 32 -4.650 -4.906 -8.356 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.291 -6.837 -9.733 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.030 -5.843 -10.442 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.281 -6.909 -9.270 1.00 18.01 H new ATOM 519 N LYS A 33 -5.114 -7.947 -6.813 1.00 14.22 N ATOM 520 CA LYS A 33 -5.208 -9.022 -5.861 1.00 14.00 C ATOM 521 C LYS A 33 -6.577 -9.107 -5.281 1.00 12.37 C ATOM 522 O LYS A 33 -7.199 -10.178 -5.252 1.00 12.17 O ATOM 523 CB LYS A 33 -4.115 -8.914 -4.719 1.00 18.62 C ATOM 524 CG LYS A 33 -2.618 -8.960 -5.140 1.00 24.00 C ATOM 525 CD LYS A 33 -2.189 -10.421 -5.520 1.00 27.61 C ATOM 526 CE LYS A 33 -0.680 -10.538 -5.706 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.398 -11.864 -6.173 1.00 30.06 N ATOM 0 H LYS A 33 -4.576 -7.156 -6.459 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.008 -9.944 -6.407 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.283 -7.981 -4.182 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.289 -9.725 -4.011 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.454 -8.296 -5.989 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.995 -8.594 -4.324 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.513 -11.110 -4.740 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.693 -10.720 -6.439 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.325 -9.797 -6.422 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.163 -10.346 -4.766 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.627 -11.973 -6.309 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.730 -12.557 -5.472 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.886 -12.025 -7.077 1.00 30.06 H new ATOM 541 N GLU A 34 -7.125 -7.970 -4.825 1.00 10.11 N ATOM 542 CA GLU A 34 -8.235 -7.993 -3.891 1.00 10.07 C ATOM 543 C GLU A 34 -9.350 -7.085 -4.258 1.00 9.32 C ATOM 544 O GLU A 34 -10.248 -7.002 -3.456 1.00 11.61 O ATOM 545 CB GLU A 34 -7.682 -7.705 -2.480 1.00 14.77 C ATOM 546 CG GLU A 34 -7.005 -8.941 -1.761 1.00 18.75 C ATOM 547 CD GLU A 34 -8.071 -9.994 -1.298 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.228 -9.631 -0.941 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.822 -11.254 -1.270 1.00 21.95 O ATOM 0 H GLU A 34 -6.813 -7.036 -5.092 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.688 -8.984 -3.920 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.951 -6.900 -2.550 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.497 -7.342 -1.854 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.296 -9.414 -2.440 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.437 -8.594 -0.898 1.00 18.75 H new ATOM 556 N GLY A 35 -9.367 -6.392 -5.433 1.00 7.22 N ATOM 557 CA GLY A 35 -10.613 -5.686 -5.871 1.00 6.29 C ATOM 558 C GLY A 35 -10.838 -4.296 -5.232 1.00 6.93 C ATOM 559 O GLY A 35 -11.963 -3.708 -5.215 1.00 7.41 O ATOM 0 H GLY A 35 -8.574 -6.307 -6.069 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.585 -5.570 -6.954 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.471 -6.318 -5.640 1.00 6.29 H new ATOM 563 N ILE A 36 -9.745 -3.736 -4.758 1.00 5.86 N ATOM 564 CA ILE A 36 -9.830 -2.512 -3.995 1.00 6.07 C ATOM 565 C ILE A 36 -9.306 -1.339 -4.843 1.00 6.36 C ATOM 566 O ILE A 36 -8.168 -1.344 -5.219 1.00 6.18 O ATOM 567 CB ILE A 36 -8.966 -2.517 -2.719 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.265 -3.783 -1.865 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.468 -1.284 -1.908 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.071 -4.123 -0.942 1.00 9.49 C ATOM 0 H ILE A 36 -8.802 -4.103 -4.885 1.00 5.86 H new ATOM 0 HA ILE A 36 -10.880 -2.415 -3.720 1.00 6.07 H new ATOM 0 HB ILE A 36 -7.903 -2.498 -2.957 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.159 -3.618 -1.263 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.474 -4.628 -2.521 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -8.906 -1.207 -0.977 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.322 -0.378 -2.496 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.528 -1.403 -1.683 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.306 -5.012 -0.356 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.185 -4.311 -1.548 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -7.880 -3.286 -0.271 1.00 9.49 H new ATOM 582 N PRO A 37 -10.061 -0.274 -5.098 1.00 8.65 N ATOM 583 CA PRO A 37 -9.594 0.755 -6.064 1.00 9.18 C ATOM 584 C PRO A 37 -8.601 1.613 -5.322 1.00 9.85 C ATOM 585 O PRO A 37 -8.768 1.853 -4.118 1.00 8.51 O ATOM 586 CB PRO A 37 -10.875 1.524 -6.531 1.00 11.42 C ATOM 587 CG PRO A 37 -11.836 1.133 -5.469 1.00 9.27 C ATOM 588 CD PRO A 37 -11.527 -0.331 -5.150 1.00 8.33 C ATOM 0 HA PRO A 37 -9.095 0.367 -6.952 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.719 2.602 -6.570 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.205 1.213 -7.522 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -11.719 1.760 -4.585 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.865 1.251 -5.809 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -11.966 -0.654 -4.206 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -11.891 -1.012 -5.920 1.00 8.33 H new ATOM 596 N PRO A 38 -7.521 2.127 -5.958 1.00 8.71 N ATOM 597 CA PRO A 38 -6.605 3.117 -5.330 1.00 9.08 C ATOM 598 C PRO A 38 -7.129 4.327 -4.576 1.00 9.28 C ATOM 599 O PRO A 38 -6.521 4.636 -3.611 1.00 6.50 O ATOM 600 CB PRO A 38 -5.756 3.570 -6.577 1.00 10.31 C ATOM 601 CG PRO A 38 -5.696 2.366 -7.460 1.00 10.81 C ATOM 602 CD PRO A 38 -7.040 1.688 -7.196 1.00 12.00 C ATOM 0 HA PRO A 38 -6.112 2.627 -4.491 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.223 4.412 -7.088 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.758 3.892 -6.280 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.579 2.639 -8.509 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.858 1.717 -7.204 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.750 1.932 -7.987 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -6.924 0.604 -7.195 1.00 12.00 H new ATOM 610 N ASP A 39 -8.157 5.037 -5.008 1.00 11.20 N ATOM 611 CA ASP A 39 -8.720 6.143 -4.261 1.00 14.96 C ATOM 612 C ASP A 39 -9.286 5.771 -2.940 1.00 13.99 C ATOM 613 O ASP A 39 -9.100 6.376 -1.905 1.00 13.75 O ATOM 614 CB ASP A 39 -9.814 6.856 -5.081 1.00 24.16 C ATOM 615 CG ASP A 39 -9.098 7.470 -6.265 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.409 8.529 -6.092 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.189 6.948 -7.414 1.00 35.55 O ATOM 0 H ASP A 39 -8.627 4.858 -5.896 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.876 6.806 -4.072 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.580 6.153 -5.408 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.315 7.620 -4.486 1.00 24.16 H new ATOM 622 N GLN A 40 -10.051 4.635 -2.906 1.00 11.60 N ATOM 623 CA GLN A 40 -10.604 4.065 -1.694 1.00 10.76 C ATOM 624 C GLN A 40 -9.490 3.587 -0.721 1.00 8.01 C ATOM 625 O GLN A 40 -9.552 3.620 0.493 1.00 8.96 O ATOM 626 CB GLN A 40 -11.629 2.915 -1.904 1.00 11.14 C ATOM 627 CG GLN A 40 -12.389 2.456 -0.622 1.00 14.85 C ATOM 628 CD GLN A 40 -13.201 1.110 -0.739 1.00 16.11 C ATOM 629 OE1 GLN A 40 -12.909 0.345 -1.668 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.075 0.870 0.276 1.00 18.16 N ATOM 0 H GLN A 40 -10.287 4.105 -3.745 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.160 4.894 -1.256 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.361 3.234 -2.646 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.105 2.056 -2.323 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.665 2.350 0.186 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.079 3.248 -0.331 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.236 1.581 0.990 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.569 -0.021 0.323 1.00 18.16 H new ATOM 639 N GLN A 41 -8.415 3.051 -1.319 1.00 6.52 N ATOM 640 CA GLN A 41 -7.285 2.610 -0.511 1.00 3.87 C ATOM 641 C GLN A 41 -6.577 3.623 0.321 1.00 4.79 C ATOM 642 O GLN A 41 -6.348 4.784 -0.106 1.00 6.34 O ATOM 643 CB GLN A 41 -6.151 1.969 -1.460 1.00 4.20 C ATOM 644 CG GLN A 41 -6.465 0.510 -1.912 1.00 3.20 C ATOM 645 CD GLN A 41 -5.363 -0.191 -2.718 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.218 -0.223 -2.265 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.753 -0.807 -3.904 1.00 7.13 N ATOM 0 H GLN A 41 -8.311 2.918 -2.325 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.763 1.917 0.182 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.032 2.596 -2.343 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.198 1.979 -0.931 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.676 -0.088 -1.025 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.375 0.523 -2.512 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.721 -0.739 -4.220 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.071 -1.326 -4.457 1.00 7.13 H new ATOM 656 N ARG A 42 -6.136 3.229 1.515 1.00 5.73 N ATOM 657 CA ARG A 42 -5.319 3.972 2.372 1.00 6.97 C ATOM 658 C ARG A 42 -4.283 3.014 2.825 1.00 7.15 C ATOM 659 O ARG A 42 -4.563 1.959 3.344 1.00 7.33 O ATOM 660 CB ARG A 42 -5.981 4.621 3.634 1.00 13.23 C ATOM 661 CG ARG A 42 -6.936 5.772 3.203 1.00 21.27 C ATOM 662 CD ARG A 42 -7.465 6.531 4.358 1.00 26.14 C ATOM 663 NE ARG A 42 -8.271 7.625 3.792 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.909 8.504 4.556 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.259 8.309 5.841 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.385 9.613 3.973 1.00 36.39 N ATOM 0 H ARG A 42 -6.376 2.316 1.902 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.970 4.837 1.807 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.536 3.867 4.192 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.210 5.008 4.301 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.403 6.452 2.538 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.767 5.356 2.634 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.071 5.892 5.000 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.654 6.922 4.972 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.342 7.711 2.778 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.034 7.428 6.303 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.749 9.043 6.353 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.252 9.760 2.973 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.880 10.309 4.530 1.00 36.39 H new ATOM 680 N LEU A 43 -3.010 3.330 2.580 1.00 4.65 N ATOM 681 CA LEU A 43 -1.925 2.456 3.029 1.00 3.51 C ATOM 682 C LEU A 43 -1.078 3.136 4.057 1.00 5.56 C ATOM 683 O LEU A 43 -0.570 4.214 3.855 1.00 4.19 O ATOM 684 CB LEU A 43 -1.000 2.168 1.833 1.00 3.74 C ATOM 685 CG LEU A 43 -1.607 1.524 0.557 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.473 1.148 -0.489 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.612 0.413 0.719 1.00 6.41 C ATOM 0 H LEU A 43 -2.709 4.168 2.083 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.371 1.552 3.444 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.537 3.110 1.539 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.200 1.516 2.184 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.235 2.326 0.169 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.927 0.699 -1.372 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.069 2.049 -0.778 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.219 0.438 -0.036 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.939 0.072 -0.263 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.154 -0.417 1.257 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.472 0.779 1.281 1.00 6.41 H new ATOM 699 N ILE A 44 -0.957 2.520 5.226 1.00 4.58 N ATOM 700 CA ILE A 44 -0.335 3.121 6.452 1.00 5.55 C ATOM 701 C ILE A 44 0.901 2.258 6.749 1.00 5.46 C ATOM 702 O ILE A 44 0.838 1.017 6.805 1.00 6.04 O ATOM 703 CB ILE A 44 -1.216 3.275 7.696 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.489 4.201 7.525 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.482 3.840 8.913 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.663 3.581 6.824 1.00 13.90 C ATOM 0 H ILE A 44 -1.288 1.567 5.376 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.111 4.163 6.224 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.520 2.239 7.847 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.812 4.527 8.514 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.193 5.094 6.975 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.174 3.918 9.751 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.340 3.177 9.182 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.088 4.828 8.674 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.475 4.305 6.764 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.369 3.281 5.818 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.998 2.705 7.380 1.00 13.90 H new ATOM 718 N PHE A 45 2.063 2.933 6.993 1.00 6.75 N ATOM 719 CA PHE A 45 3.302 2.374 7.260 1.00 4.70 C ATOM 720 C PHE A 45 3.951 3.132 8.411 1.00 6.34 C ATOM 721 O PHE A 45 4.339 4.285 8.229 1.00 5.45 O ATOM 722 CB PHE A 45 4.237 2.360 6.029 1.00 5.51 C ATOM 723 CG PHE A 45 5.466 1.553 6.181 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.429 0.241 6.639 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.693 2.169 5.976 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.665 -0.434 7.023 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.919 1.479 6.272 1.00 6.64 C ATOM 728 CZ PHE A 45 7.886 0.184 6.781 1.00 6.84 C ATOM 0 H PHE A 45 2.095 3.953 6.994 1.00 6.75 H new ATOM 0 HA PHE A 45 3.142 1.331 7.533 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.678 1.983 5.172 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.522 3.386 5.797 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.485 -0.279 6.711 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.727 3.177 5.590 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.631 -1.406 7.492 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.867 1.966 6.099 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.808 -0.340 6.988 1.00 6.84 H new ATOM 738 N ALA A 46 4.246 2.415 9.536 1.00 6.53 N ATOM 739 CA ALA A 46 4.869 2.890 10.725 1.00 7.15 C ATOM 740 C ALA A 46 4.283 4.140 11.279 1.00 9.00 C ATOM 741 O ALA A 46 5.024 5.093 11.406 1.00 11.15 O ATOM 742 CB ALA A 46 6.410 2.880 10.507 1.00 8.99 C ATOM 0 H ALA A 46 4.022 1.422 9.599 1.00 6.53 H new ATOM 0 HA ALA A 46 4.653 2.208 11.547 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.907 3.241 11.407 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.741 1.864 10.293 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.663 3.528 9.668 1.00 8.99 H new ATOM 748 N GLY A 47 2.948 4.272 11.411 1.00 9.35 N ATOM 749 CA GLY A 47 2.393 5.552 11.815 1.00 11.68 C ATOM 750 C GLY A 47 2.361 6.682 10.777 1.00 11.14 C ATOM 751 O GLY A 47 2.198 7.862 11.095 1.00 13.93 O ATOM 0 H GLY A 47 2.267 3.531 11.248 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.371 5.381 12.154 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.960 5.905 12.676 1.00 11.68 H new ATOM 755 N LYS A 48 2.587 6.442 9.460 1.00 10.47 N ATOM 756 CA LYS A 48 2.508 7.429 8.375 1.00 8.82 C ATOM 757 C LYS A 48 1.583 6.938 7.285 1.00 7.68 C ATOM 758 O LYS A 48 1.570 5.727 6.897 1.00 6.47 O ATOM 759 CB LYS A 48 3.974 7.549 7.877 1.00 9.74 C ATOM 760 CG LYS A 48 4.193 8.639 6.824 1.00 14.14 C ATOM 761 CD LYS A 48 3.941 10.047 7.361 1.00 16.32 C ATOM 762 CE LYS A 48 4.388 11.140 6.343 1.00 20.04 C ATOM 763 NZ LYS A 48 4.547 12.479 6.987 1.00 23.92 N ATOM 0 H LYS A 48 2.839 5.514 9.121 1.00 10.47 H new ATOM 0 HA LYS A 48 2.104 8.391 8.692 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.621 7.750 8.731 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.284 6.590 7.461 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.215 8.576 6.451 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.533 8.456 5.976 1.00 14.14 H new ATOM 0 HD2 LYS A 48 2.881 10.168 7.583 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.480 10.181 8.299 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.332 10.844 5.886 1.00 20.04 H new ATOM 0 HE3 LYS A 48 3.653 11.209 5.541 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 4.845 13.174 6.273 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 3.640 12.775 7.401 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.267 12.421 7.735 1.00 23.92 H new ATOM 777 N GLN A 49 0.779 7.830 6.712 1.00 8.89 N ATOM 778 CA GLN A 49 -0.137 7.451 5.724 1.00 7.18 C ATOM 779 C GLN A 49 0.384 7.746 4.359 1.00 8.23 C ATOM 780 O GLN A 49 0.686 8.864 3.971 1.00 9.70 O ATOM 781 CB GLN A 49 -1.563 8.022 5.922 1.00 11.67 C ATOM 782 CG GLN A 49 -2.513 7.297 4.960 1.00 15.82 C ATOM 783 CD GLN A 49 -3.925 7.849 5.143 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.565 7.480 6.112 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.392 8.685 4.197 1.00 20.67 N ATOM 0 H GLN A 49 0.770 8.824 6.942 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.244 6.371 5.830 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.888 7.882 6.953 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.572 9.095 5.728 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.185 7.437 3.930 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.500 6.225 5.155 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.797 8.950 3.412 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.341 9.053 4.265 1.00 20.67 H new ATOM 794 N LEU A 50 0.673 6.765 3.541 1.00 6.51 N ATOM 795 CA LEU A 50 1.447 6.930 2.341 1.00 7.41 C ATOM 796 C LEU A 50 0.713 7.635 1.227 1.00 8.27 C ATOM 797 O LEU A 50 -0.502 7.487 1.121 1.00 8.34 O ATOM 798 CB LEU A 50 1.993 5.580 1.773 1.00 7.13 C ATOM 799 CG LEU A 50 2.515 4.611 2.900 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.828 3.283 2.238 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.765 5.260 3.557 1.00 9.11 C ATOM 0 H LEU A 50 0.367 5.805 3.698 1.00 6.51 H new ATOM 0 HA LEU A 50 2.276 7.557 2.668 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.204 5.083 1.209 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.803 5.786 1.074 1.00 7.13 H new ATOM 0 HG LEU A 50 1.781 4.441 3.688 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.194 2.581 2.987 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.924 2.884 1.777 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.591 3.429 1.473 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.145 4.606 4.342 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.538 5.407 2.802 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.491 6.223 3.988 1.00 9.11 H new ATOM 813 N GLU A 51 1.400 8.393 0.311 1.00 9.43 N ATOM 814 CA GLU A 51 0.710 9.218 -0.679 1.00 11.90 C ATOM 815 C GLU A 51 0.975 8.766 -2.094 1.00 11.49 C ATOM 816 O GLU A 51 2.095 8.427 -2.423 1.00 9.88 O ATOM 817 CB GLU A 51 1.013 10.730 -0.469 1.00 16.56 C ATOM 818 CG GLU A 51 0.099 11.264 0.667 1.00 26.06 C ATOM 819 CD GLU A 51 0.362 12.698 0.803 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.538 13.159 0.688 1.00 32.13 O ATOM 821 OE2 GLU A 51 -0.627 13.434 1.187 1.00 33.44 O ATOM 0 H GLU A 51 2.418 8.434 0.256 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.360 9.081 -0.520 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.062 10.873 -0.210 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.834 11.284 -1.391 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.950 11.087 0.431 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.307 10.745 1.603 1.00 26.06 H new ATOM 828 N ASP A 52 -0.041 8.661 -2.885 1.00 12.71 N ATOM 829 CA ASP A 52 -0.081 8.003 -4.218 1.00 16.56 C ATOM 830 C ASP A 52 1.034 8.371 -5.160 1.00 15.83 C ATOM 831 O ASP A 52 1.748 7.487 -5.642 1.00 17.21 O ATOM 832 CB ASP A 52 -1.443 8.261 -4.979 1.00 21.05 C ATOM 833 CG ASP A 52 -2.628 8.012 -4.136 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.946 8.829 -3.229 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.324 6.951 -4.389 1.00 28.37 O ATOM 0 H ASP A 52 -0.948 9.050 -2.629 1.00 12.71 H new ATOM 0 HA ASP A 52 0.035 6.951 -3.957 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.466 9.291 -5.334 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.489 7.620 -5.859 1.00 21.05 H new ATOM 840 N GLY A 53 1.307 9.663 -5.303 1.00 15.00 N ATOM 841 CA GLY A 53 2.350 10.118 -6.216 1.00 11.77 C ATOM 842 C GLY A 53 3.760 10.125 -5.682 1.00 11.10 C ATOM 843 O GLY A 53 4.513 11.072 -5.920 1.00 11.25 O ATOM 0 H GLY A 53 0.825 10.410 -4.803 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.325 9.486 -7.104 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.103 11.130 -6.538 1.00 11.77 H new ATOM 847 N ARG A 54 4.268 9.135 -4.919 1.00 8.53 N ATOM 848 CA ARG A 54 5.517 9.060 -4.255 1.00 9.05 C ATOM 849 C ARG A 54 5.985 7.655 -4.418 1.00 8.96 C ATOM 850 O ARG A 54 5.228 6.811 -4.911 1.00 11.60 O ATOM 851 CB ARG A 54 5.358 9.259 -2.750 1.00 7.97 C ATOM 852 CG ARG A 54 4.791 10.637 -2.424 1.00 9.62 C ATOM 853 CD ARG A 54 5.824 11.800 -2.680 1.00 12.20 C ATOM 854 NE ARG A 54 5.230 13.120 -2.472 1.00 18.23 N ATOM 855 CZ ARG A 54 4.574 13.833 -3.388 1.00 22.08 C ATOM 856 NH1 ARG A 54 4.239 13.376 -4.604 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.255 15.080 -3.143 1.00 23.38 N ATOM 0 H ARG A 54 3.723 8.288 -4.757 1.00 8.53 H new ATOM 0 HA ARG A 54 6.187 9.818 -4.662 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.699 8.489 -2.348 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.325 9.138 -2.262 1.00 7.97 H new ATOM 0 HG2 ARG A 54 3.900 10.810 -3.027 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.478 10.658 -1.380 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.678 11.678 -2.014 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.202 11.730 -3.700 1.00 12.20 H new ATOM 0 HE ARG A 54 5.326 13.532 -1.544 1.00 18.23 H new ATOM 0 HH11 ARG A 54 4.487 12.425 -4.878 1.00 25.50 H new ATOM 0 HH12 ARG A 54 3.736 13.979 -5.255 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.509 15.506 -2.251 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.753 15.625 -3.844 1.00 23.38 H new ATOM 871 N THR A 55 7.233 7.317 -4.023 1.00 9.05 N ATOM 872 CA THR A 55 7.840 6.001 -4.147 1.00 9.03 C ATOM 873 C THR A 55 8.022 5.372 -2.798 1.00 8.15 C ATOM 874 O THR A 55 8.165 6.072 -1.780 1.00 5.91 O ATOM 875 CB THR A 55 9.179 5.988 -4.911 1.00 11.15 C ATOM 876 OG1 THR A 55 10.315 6.549 -4.210 1.00 11.95 O ATOM 877 CG2 THR A 55 8.923 6.817 -6.234 1.00 11.71 C ATOM 0 H THR A 55 7.861 7.995 -3.591 1.00 9.05 H new ATOM 0 HA THR A 55 7.140 5.418 -4.745 1.00 9.03 H new ATOM 0 HB THR A 55 9.457 4.947 -5.073 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.064 7.411 -3.817 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.837 6.848 -6.827 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.131 6.342 -6.813 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.624 7.833 -5.975 1.00 11.71 H new ATOM 885 N LEU A 56 8.095 4.035 -2.736 1.00 6.91 N ATOM 886 CA LEU A 56 8.596 3.244 -1.531 1.00 8.29 C ATOM 887 C LEU A 56 9.917 3.702 -0.989 1.00 8.05 C ATOM 888 O LEU A 56 10.097 3.737 0.210 1.00 10.17 O ATOM 889 CB LEU A 56 8.673 1.718 -1.882 1.00 6.60 C ATOM 890 CG LEU A 56 7.350 1.115 -2.499 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.645 -0.290 -3.030 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.080 1.123 -1.646 1.00 8.64 C ATOM 0 H LEU A 56 7.812 3.437 -3.513 1.00 6.91 H new ATOM 0 HA LEU A 56 7.867 3.425 -0.741 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.490 1.562 -2.586 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.922 1.163 -0.977 1.00 6.60 H new ATOM 0 HG LEU A 56 7.086 1.815 -3.292 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.737 -0.715 -3.458 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.417 -0.234 -3.798 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.991 -0.923 -2.213 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.261 0.676 -2.209 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.250 0.549 -0.735 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.823 2.150 -1.385 1.00 8.64 H new ATOM 904 N SER A 57 10.860 4.108 -1.845 1.00 8.92 N ATOM 905 CA SER A 57 12.133 4.606 -1.402 1.00 9.00 C ATOM 906 C SER A 57 12.026 5.959 -0.673 1.00 9.44 C ATOM 907 O SER A 57 12.866 6.167 0.162 1.00 10.91 O ATOM 908 CB SER A 57 13.205 4.674 -2.534 1.00 10.32 C ATOM 909 OG SER A 57 12.855 5.438 -3.648 1.00 13.59 O ATOM 0 H SER A 57 10.747 4.094 -2.859 1.00 8.92 H new ATOM 0 HA SER A 57 12.478 3.866 -0.681 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.127 5.077 -2.114 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.423 3.659 -2.865 1.00 10.32 H new ATOM 0 HG SER A 57 11.910 5.691 -3.587 1.00 13.59 H new ATOM 915 N ASP A 58 10.929 6.770 -0.912 1.00 9.11 N ATOM 916 CA ASP A 58 10.692 8.032 -0.180 1.00 7.91 C ATOM 917 C ASP A 58 10.281 7.819 1.237 1.00 9.12 C ATOM 918 O ASP A 58 10.271 8.678 2.091 1.00 8.61 O ATOM 919 CB ASP A 58 9.532 8.882 -0.859 1.00 8.41 C ATOM 920 CG ASP A 58 10.110 9.267 -2.167 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.241 9.839 -2.214 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.429 8.955 -3.169 1.00 11.70 O ATOM 0 H ASP A 58 10.213 6.554 -1.605 1.00 9.11 H new ATOM 0 HA ASP A 58 11.648 8.555 -0.212 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.621 8.295 -0.979 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.272 9.756 -0.262 1.00 8.41 H new ATOM 927 N TYR A 59 9.864 6.577 1.604 1.00 7.97 N ATOM 928 CA TYR A 59 9.452 6.189 2.984 1.00 8.45 C ATOM 929 C TYR A 59 10.444 5.125 3.431 1.00 10.98 C ATOM 930 O TYR A 59 10.413 4.568 4.519 1.00 12.95 O ATOM 931 CB TYR A 59 8.116 5.476 2.817 1.00 7.94 C ATOM 932 CG TYR A 59 7.058 6.473 2.322 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.625 7.460 3.163 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.684 6.457 0.921 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.550 8.295 2.767 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.671 7.304 0.480 1.00 6.52 C ATOM 937 CZ TYR A 59 5.088 8.181 1.418 1.00 6.76 C ATOM 938 OH TYR A 59 4.150 9.144 0.959 1.00 7.63 O ATOM 0 H TYR A 59 9.803 5.805 0.940 1.00 7.97 H new ATOM 0 HA TYR A 59 9.404 7.032 3.673 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.217 4.655 2.107 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.804 5.040 3.766 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.099 7.603 4.123 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.185 5.797 0.229 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.097 8.991 3.458 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.342 7.290 -0.549 1.00 6.52 H new ATOM 0 HH TYR A 59 4.620 9.970 0.719 1.00 7.63 H new ATOM 948 N ASN A 60 11.504 4.884 2.639 1.00 12.38 N ATOM 949 CA ASN A 60 12.539 3.832 2.853 1.00 13.94 C ATOM 950 C ASN A 60 12.115 2.421 3.200 1.00 14.16 C ATOM 951 O ASN A 60 12.755 1.757 4.008 1.00 14.26 O ATOM 952 CB ASN A 60 13.698 4.379 3.777 1.00 19.23 C ATOM 953 CG ASN A 60 14.244 5.774 3.316 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.759 6.775 3.822 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.253 5.724 2.407 1.00 24.09 N ATOM 0 H ASN A 60 11.679 5.433 1.797 1.00 12.38 H new ATOM 0 HA ASN A 60 12.902 3.652 1.841 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.332 4.459 4.801 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.517 3.660 3.787 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.687 6.587 2.079 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.576 4.824 2.053 1.00 24.09 H new ATOM 962 N ILE A 61 11.027 1.977 2.525 1.00 11.08 N ATOM 963 CA ILE A 61 10.422 0.651 2.824 1.00 11.78 C ATOM 964 C ILE A 61 11.314 -0.508 2.427 1.00 13.74 C ATOM 965 O ILE A 61 11.806 -0.595 1.288 1.00 14.60 O ATOM 966 CB ILE A 61 9.049 0.456 2.261 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.170 1.727 2.503 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.277 -0.759 2.868 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.648 1.752 2.284 1.00 11.42 C ATOM 0 H ILE A 61 10.558 2.501 1.787 1.00 11.08 H new ATOM 0 HA ILE A 61 10.321 0.656 3.909 1.00 11.78 H new ATOM 0 HB ILE A 61 9.209 0.265 1.200 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.338 2.025 3.538 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.585 2.514 1.873 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.292 -0.831 2.407 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.834 -1.676 2.678 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.165 -0.619 3.943 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.263 2.745 2.518 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.426 1.512 1.244 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.175 1.017 2.935 1.00 11.42 H new ATOM 981 N GLN A 62 11.597 -1.400 3.412 1.00 13.97 N ATOM 982 CA GLN A 62 12.451 -2.570 3.186 1.00 15.52 C ATOM 983 C GLN A 62 11.652 -3.792 2.767 1.00 13.94 C ATOM 984 O GLN A 62 10.520 -3.984 3.194 1.00 12.15 O ATOM 985 CB GLN A 62 13.208 -2.895 4.471 1.00 19.53 C ATOM 986 CG GLN A 62 14.266 -1.882 4.988 1.00 26.38 C ATOM 987 CD GLN A 62 15.035 -2.509 6.200 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.650 -3.580 5.992 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.145 -1.902 7.395 1.00 32.71 N ATOM 0 H GLN A 62 11.241 -1.321 4.365 1.00 13.97 H new ATOM 0 HA GLN A 62 13.139 -2.324 2.377 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.472 -3.037 5.262 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.709 -3.852 4.327 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.965 -1.630 4.190 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.780 -0.955 5.291 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.647 -1.029 7.572 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.726 -2.314 8.125 1.00 32.71 H new ATOM 998 N LYS A 63 12.318 -4.743 2.033 1.00 11.73 N ATOM 999 CA LYS A 63 11.961 -6.125 1.952 1.00 11.97 C ATOM 1000 C LYS A 63 11.441 -6.714 3.260 1.00 10.41 C ATOM 1001 O LYS A 63 12.015 -6.437 4.308 1.00 9.59 O ATOM 1002 CB LYS A 63 13.234 -6.957 1.486 1.00 13.73 C ATOM 1003 CG LYS A 63 14.449 -7.024 2.471 1.00 16.98 C ATOM 1004 CD LYS A 63 15.347 -8.229 2.079 1.00 20.19 C ATOM 1005 CE LYS A 63 16.737 -8.309 2.721 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.495 -8.498 4.164 1.00 25.97 N ATOM 0 H LYS A 63 13.142 -4.517 1.476 1.00 11.73 H new ATOM 0 HA LYS A 63 11.142 -6.191 1.235 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.912 -7.977 1.278 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.586 -6.535 0.544 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.021 -6.097 2.428 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.097 -7.134 3.497 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.809 -9.145 2.325 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.476 -8.216 0.997 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.313 -9.137 2.308 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.308 -7.399 2.535 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.402 -8.645 4.652 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.027 -7.654 4.551 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.886 -9.328 4.308 1.00 25.97 H new ATOM 1020 N GLU A 64 10.324 -7.502 3.200 1.00 10.04 N ATOM 1021 CA GLU A 64 9.837 -8.297 4.354 1.00 10.94 C ATOM 1022 C GLU A 64 9.349 -7.479 5.576 1.00 9.74 C ATOM 1023 O GLU A 64 9.454 -7.867 6.754 1.00 9.42 O ATOM 1024 CB GLU A 64 10.787 -9.444 4.710 1.00 18.31 C ATOM 1025 CG GLU A 64 11.043 -10.403 3.478 1.00 24.16 C ATOM 1026 CD GLU A 64 11.764 -11.589 3.972 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.655 -12.119 5.130 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.704 -11.956 3.160 1.00 31.72 O ATOM 0 H GLU A 64 9.750 -7.598 2.362 1.00 10.04 H new ATOM 0 HA GLU A 64 8.914 -8.756 4.000 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.737 -9.035 5.055 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.369 -10.019 5.536 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.099 -10.694 3.018 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.627 -9.893 2.712 1.00 24.16 H new ATOM 1035 N SER A 65 8.782 -6.292 5.253 1.00 6.85 N ATOM 1036 CA SER A 65 8.136 -5.290 6.097 1.00 6.90 C ATOM 1037 C SER A 65 6.670 -5.460 5.937 1.00 4.72 C ATOM 1038 O SER A 65 6.176 -6.025 4.970 1.00 3.91 O ATOM 1039 CB SER A 65 8.584 -3.787 5.755 1.00 7.28 C ATOM 1040 OG SER A 65 10.021 -3.655 5.825 1.00 10.56 O ATOM 0 H SER A 65 8.772 -5.991 4.279 1.00 6.85 H new ATOM 0 HA SER A 65 8.442 -5.446 7.131 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.237 -3.517 4.758 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.116 -3.094 6.454 1.00 7.28 H new ATOM 0 HG SER A 65 10.419 -3.968 4.986 1.00 10.56 H new ATOM 1046 N THR A 66 5.880 -5.121 6.960 1.00 4.48 N ATOM 1047 CA THR A 66 4.416 -5.207 7.021 1.00 3.80 C ATOM 1048 C THR A 66 3.907 -3.807 7.051 1.00 4.60 C ATOM 1049 O THR A 66 4.109 -2.971 7.935 1.00 5.33 O ATOM 1050 CB THR A 66 3.895 -6.016 8.143 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.332 -7.379 8.121 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.353 -6.062 8.103 1.00 3.40 C ATOM 0 H THR A 66 6.272 -4.754 7.827 1.00 4.48 H new ATOM 0 HA THR A 66 4.055 -5.743 6.143 1.00 3.80 H new ATOM 0 HB THR A 66 4.278 -5.529 9.040 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.954 -7.856 8.889 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.985 -6.662 8.936 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.957 -5.050 8.182 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.027 -6.507 7.163 1.00 3.40 H new ATOM 1060 N LEU A 67 3.134 -3.500 6.069 1.00 4.17 N ATOM 1061 CA LEU A 67 2.421 -2.324 5.904 1.00 3.85 C ATOM 1062 C LEU A 67 0.979 -2.631 6.225 1.00 3.80 C ATOM 1063 O LEU A 67 0.555 -3.792 6.100 1.00 5.54 O ATOM 1064 CB LEU A 67 2.416 -1.879 4.401 1.00 7.18 C ATOM 1065 CG LEU A 67 3.730 -1.468 3.729 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.800 -2.562 3.815 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.403 -0.854 2.372 1.00 11.66 C ATOM 0 H LEU A 67 2.984 -4.146 5.294 1.00 4.17 H new ATOM 0 HA LEU A 67 2.866 -1.553 6.533 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.995 -2.699 3.819 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.727 -1.039 4.312 1.00 7.18 H new ATOM 0 HG LEU A 67 4.243 -0.673 4.271 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.711 -2.220 3.324 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.013 -2.782 4.861 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.439 -3.464 3.321 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.326 -0.554 1.876 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.883 -1.588 1.757 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.766 0.019 2.512 1.00 11.66 H new ATOM 1079 N HIS A 68 0.234 -1.645 6.745 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.194 -1.832 6.892 1.00 4.17 C ATOM 1081 C HIS A 68 -1.960 -1.306 5.754 1.00 5.32 C ATOM 1082 O HIS A 68 -1.531 -0.276 5.177 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.668 -1.086 8.216 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.591 -1.352 9.190 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.436 -0.525 9.529 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.392 -2.460 9.885 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.205 -1.148 10.406 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.704 -2.342 10.717 1.00 16.30 N ATOM 0 H HIS A 68 0.592 -0.743 7.058 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.382 -2.905 6.942 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.796 -0.017 8.046 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.626 -1.470 8.567 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.008 -3.344 9.811 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.118 -0.742 10.816 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.048 -3.011 11.406 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.158 -1.860 5.409 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.069 -1.330 4.432 1.00 3.97 C ATOM 1098 C LEU A 69 -5.358 -1.057 5.151 1.00 5.07 C ATOM 1099 O LEU A 69 -5.859 -1.896 5.919 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.241 -2.307 3.254 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.312 -1.941 2.208 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.925 -2.462 0.894 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.811 -2.365 2.441 1.00 9.96 C ATOM 0 H LEU A 69 -3.500 -2.720 5.838 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.691 -0.408 3.990 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.282 -2.398 2.743 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.481 -3.290 3.658 1.00 6.08 H new ATOM 0 HG LEU A 69 -5.321 -0.855 2.296 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.687 -2.200 0.160 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -3.970 -2.028 0.597 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.830 -3.547 0.946 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.420 -2.023 1.604 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -6.875 -3.451 2.517 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.177 -1.915 3.364 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.019 0.114 4.922 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.369 0.385 5.433 1.00 6.26 C ATOM 1117 C VAL A 70 -8.229 0.825 4.336 1.00 9.22 C ATOM 1118 O VAL A 70 -7.799 1.579 3.478 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.344 1.505 6.459 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.733 1.687 7.062 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.331 1.175 7.627 1.00 8.54 C ATOM 0 H VAL A 70 -5.623 0.883 4.381 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.742 -0.533 5.888 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.028 2.417 5.953 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.708 2.492 7.797 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.442 1.938 6.273 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.043 0.762 7.548 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.330 1.991 8.349 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.634 0.253 8.122 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.329 1.053 7.216 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.496 0.324 4.282 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.397 0.906 3.371 1.00 16.06 C ATOM 1133 C LEU A 71 -11.013 2.246 3.765 1.00 18.09 C ATOM 1134 O LEU A 71 -11.337 2.511 4.906 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.611 -0.028 2.994 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.320 -1.501 2.748 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.629 -2.281 2.525 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.433 -1.578 1.519 1.00 19.57 C ATOM 0 H LEU A 71 -9.860 -0.444 4.847 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.724 1.068 2.529 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.347 0.039 3.795 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.079 0.376 2.096 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.824 -1.947 3.610 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.401 -3.332 2.351 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.262 -2.189 3.407 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.152 -1.875 1.659 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.198 -2.621 1.305 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.953 -1.141 0.667 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.510 -1.028 1.702 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.121 3.196 2.812 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.900 4.359 3.104 1.00 25.83 C ATOM 1152 C ARG A 72 -13.320 4.086 3.176 1.00 27.74 C ATOM 1153 O ARG A 72 -13.902 3.249 2.435 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.530 5.370 2.014 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.234 6.792 2.162 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.320 7.831 1.457 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.955 9.052 1.977 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.725 10.271 1.529 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.993 10.547 0.488 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.245 11.289 2.240 1.00 35.02 N ATOM 0 H ARG A 72 -10.693 3.164 1.887 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.677 4.751 4.096 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.449 5.512 2.020 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.791 4.949 1.043 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.225 6.780 1.708 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.368 7.048 3.213 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.273 7.741 1.746 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.358 7.762 0.370 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.623 8.948 2.741 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.553 9.794 -0.040 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.860 11.517 0.201 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.788 11.098 3.082 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.096 12.251 1.936 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.046 4.684 4.136 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.496 4.644 4.317 1.00 30.76 C ATOM 1176 C LEU A 73 -16.198 5.478 3.218 1.00 32.18 C ATOM 1177 O LEU A 73 -15.685 6.470 2.745 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.925 5.072 5.788 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.544 4.048 6.937 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.096 4.500 8.307 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.909 2.640 6.702 1.00 29.11 C ATOM 0 H LEU A 73 -13.595 5.248 4.856 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.828 3.612 4.205 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.466 6.034 6.016 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.004 5.223 5.803 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.454 4.070 6.933 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.815 3.774 9.070 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.680 5.475 8.563 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.182 4.571 8.256 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.598 2.036 7.555 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.989 2.560 6.575 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.410 2.280 5.802 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.434 5.014 2.815 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.249 5.691 1.771 1.00 35.33 C ATOM 1195 C ARG A 74 -18.634 7.156 2.216 1.00 36.22 C ATOM 1196 O ARG A 74 -18.664 8.104 1.416 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.511 4.885 1.404 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.340 3.456 0.757 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.942 3.508 -0.735 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.757 2.085 -1.131 1.00 41.13 N ATOM 1201 CZ ARG A 74 -18.165 1.695 -2.261 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -17.909 2.574 -3.206 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.876 0.428 -2.474 1.00 41.93 N ATOM 0 H ARG A 74 -17.873 4.179 3.203 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.631 5.751 0.875 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -20.103 4.767 2.312 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -20.100 5.490 0.715 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.581 2.902 1.310 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -20.274 2.904 0.858 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.716 3.988 -1.334 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -18.026 4.081 -0.880 1.00 39.75 H new ATOM 0 HE ARG A 74 -19.104 1.364 -0.499 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -18.163 3.553 -3.074 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -17.456 2.276 -4.070 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -18.105 -0.273 -1.769 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.423 0.147 -3.344 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.871 7.319 3.548 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.141 8.541 4.192 1.00 36.07 C ATOM 1219 C GLY A 75 -17.927 9.243 4.760 1.00 36.16 C ATOM 1220 O GLY A 75 -18.059 10.154 5.583 1.00 36.26 O ATOM 0 H GLY A 75 -18.868 6.530 4.195 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.630 9.209 3.483 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.850 8.360 5.000 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.655 8.767 4.431 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.545 9.111 5.253 1.00 36.19 C ATOM 1226 C GLY A 76 -14.382 9.788 4.453 1.00 36.20 C ATOM 1227 O GLY A 76 -14.606 10.793 3.682 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.211 9.292 4.538 1.00 0.00 O ATOM 0 H GLY A 76 -16.440 8.175 3.629 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.878 9.786 6.041 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.168 8.212 5.741 1.00 36.19 H new TER 1232 GLY A 76