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 115:sc= 1.18 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.01 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 169:sc= 1.25 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 160:sc= 1.03 USER MOD Set 3.1: A 7 THR OG1 : rot 117:sc= 1.03 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0228 USER MOD Single : A 1 MET CE :methyl -126:sc= -0.0104 (180deg=-0.106) USER MOD Single : A 1 MET N :NH3+ -155:sc= 2.47 (180deg=2.29) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.065) USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= 0.901 (180deg=-0.923!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0046 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0132 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -151:sc= 0.876 (180deg=-1.13!) USER MOD Single : A 29 LYS NZ :NH3+ 128:sc= 1.23 (180deg=0.743) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.203 X(o=-0.2,f=-0.038) USER MOD Single : A 41 GLN : amide:sc= 0.682 K(o=0.68,f=-1.5) 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=-0.034) USER MOD Single : A 59 TYR OH : rot 80:sc= 0.0468 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+ -139:sc= 1.26 (180deg=0.442) USER MOD Single : A 65 SER OG : rot -170:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc=-0.00475 X(o=-0.0048,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.383 -6.849 -4.631 1.00 9.67 N ATOM 2 CA MET A 1 11.444 -7.047 -3.162 1.00 10.38 C ATOM 3 C MET A 1 10.115 -7.457 -2.608 1.00 9.62 C ATOM 4 O MET A 1 9.097 -6.999 -3.096 1.00 9.62 O ATOM 5 CB MET A 1 11.927 -5.742 -2.553 1.00 13.77 C ATOM 6 CG MET A 1 12.124 -5.824 -1.040 1.00 16.29 C ATOM 7 SD MET A 1 12.713 -4.218 -0.249 1.00 17.17 S ATOM 8 CE MET A 1 11.051 -3.417 -0.286 1.00 16.11 C ATOM 0 H1 MET A 1 12.330 -6.986 -5.039 1.00 9.67 H new ATOM 0 H2 MET A 1 10.723 -7.537 -5.047 1.00 9.67 H new ATOM 0 H3 MET A 1 11.053 -5.885 -4.838 1.00 9.67 H new ATOM 0 HA MET A 1 12.132 -7.856 -2.915 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.869 -5.456 -3.021 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.207 -4.955 -2.778 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.182 -6.119 -0.578 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.847 -6.610 -0.821 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.122 -2.454 -0.791 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.350 -4.057 -0.822 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.697 -3.266 0.734 1.00 16.11 H new ATOM 20 N GLN A 2 10.148 -8.404 -1.635 1.00 9.27 N ATOM 21 CA GLN A 2 8.931 -8.962 -1.112 1.00 9.07 C ATOM 22 C GLN A 2 8.413 -8.080 -0.042 1.00 8.72 C ATOM 23 O GLN A 2 9.156 -7.774 0.888 1.00 8.22 O ATOM 24 CB GLN A 2 9.048 -10.459 -0.684 1.00 14.46 C ATOM 25 CG GLN A 2 7.705 -11.106 -0.274 1.00 17.01 C ATOM 26 CD GLN A 2 7.918 -12.616 -0.153 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.067 -13.130 0.953 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.884 -13.418 -1.259 1.00 19.49 N ATOM 0 H GLN A 2 11.003 -8.775 -1.220 1.00 9.27 H new ATOM 0 HA GLN A 2 8.201 -8.994 -1.921 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.477 -11.029 -1.508 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.745 -10.533 0.151 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.358 -10.694 0.674 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.937 -10.889 -1.016 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.761 -13.006 -2.184 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.982 -14.428 -1.159 1.00 19.49 H new ATOM 37 N ILE A 3 7.128 -7.735 -0.030 1.00 5.87 N ATOM 38 CA ILE A 3 6.533 -7.158 1.151 1.00 5.07 C ATOM 39 C ILE A 3 5.198 -7.807 1.499 1.00 4.01 C ATOM 40 O ILE A 3 4.578 -8.468 0.657 1.00 4.61 O ATOM 41 CB ILE A 3 6.201 -5.615 1.040 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.152 -5.356 -0.106 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.535 -4.767 0.971 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.641 -3.917 -0.157 1.00 10.83 C ATOM 0 H ILE A 3 6.493 -7.847 -0.820 1.00 5.87 H new ATOM 0 HA ILE A 3 7.301 -7.329 1.905 1.00 5.07 H new ATOM 0 HB ILE A 3 5.703 -5.261 1.943 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.606 -5.605 -1.065 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.305 -6.028 0.030 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.289 -3.708 0.895 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.123 -4.939 1.873 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.113 -5.069 0.098 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.923 -3.815 -0.971 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.157 -3.669 0.788 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.478 -3.239 -0.325 1.00 10.83 H new ATOM 56 N PHE A 4 4.709 -7.481 2.712 1.00 4.55 N ATOM 57 CA PHE A 4 3.531 -8.040 3.316 1.00 4.68 C ATOM 58 C PHE A 4 2.563 -6.968 3.652 1.00 5.30 C ATOM 59 O PHE A 4 2.921 -5.958 4.294 1.00 5.58 O ATOM 60 CB PHE A 4 3.894 -8.824 4.535 1.00 4.83 C ATOM 61 CG PHE A 4 4.864 -9.999 4.270 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.858 -10.746 3.041 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.712 -10.318 5.317 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.826 -11.739 2.907 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.623 -11.352 5.146 1.00 10.61 C ATOM 66 CZ PHE A 4 6.686 -12.056 3.969 1.00 8.90 C ATOM 0 H PHE A 4 5.161 -6.787 3.307 1.00 4.55 H new ATOM 0 HA PHE A 4 3.060 -8.715 2.601 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.347 -8.152 5.264 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.982 -9.215 4.986 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.139 -10.547 2.260 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.666 -9.773 6.248 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.916 -12.272 1.972 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.294 -11.607 5.953 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.401 -12.858 3.860 1.00 8.90 H new ATOM 76 N VAL A 5 1.333 -7.103 3.264 1.00 4.44 N ATOM 77 CA VAL A 5 0.312 -6.096 3.486 1.00 3.87 C ATOM 78 C VAL A 5 -0.769 -6.797 4.269 1.00 4.93 C ATOM 79 O VAL A 5 -1.154 -7.941 4.019 1.00 6.84 O ATOM 80 CB VAL A 5 -0.188 -5.644 2.131 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.297 -4.567 2.241 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.853 -5.079 1.160 1.00 9.13 C ATOM 0 H VAL A 5 0.992 -7.929 2.773 1.00 4.44 H new ATOM 0 HA VAL A 5 0.663 -5.217 4.026 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.551 -6.587 1.722 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.622 -4.276 1.242 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.144 -4.972 2.795 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.906 -3.694 2.764 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.364 -4.793 0.228 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.328 -4.204 1.604 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.609 -5.837 0.955 1.00 9.13 H new ATOM 92 N LYS A 6 -1.224 -6.077 5.298 1.00 6.04 N ATOM 93 CA LYS A 6 -2.178 -6.571 6.290 1.00 6.12 C ATOM 94 C LYS A 6 -3.440 -5.755 6.251 1.00 6.57 C ATOM 95 O LYS A 6 -3.356 -4.568 6.449 1.00 5.76 O ATOM 96 CB LYS A 6 -1.493 -6.576 7.690 1.00 7.45 C ATOM 97 CG LYS A 6 -0.117 -7.280 7.736 1.00 11.12 C ATOM 98 CD LYS A 6 -0.245 -8.784 7.836 1.00 14.54 C ATOM 99 CE LYS A 6 1.031 -9.559 8.154 1.00 18.84 C ATOM 100 NZ LYS A 6 0.721 -10.930 8.345 1.00 20.55 N ATOM 0 H LYS A 6 -0.932 -5.114 5.467 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.473 -7.596 6.064 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.369 -5.545 8.022 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.159 -7.063 8.403 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.450 -7.024 6.841 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.451 -6.908 8.589 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.983 -9.013 8.605 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.643 -9.156 6.892 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.748 -9.448 7.341 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.501 -9.154 9.050 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.601 -11.484 8.376 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.206 -11.048 9.241 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.129 -11.265 7.558 1.00 20.55 H new ATOM 114 N THR A 7 -4.594 -6.376 6.106 1.00 7.41 N ATOM 115 CA THR A 7 -5.876 -5.734 6.008 1.00 7.48 C ATOM 116 C THR A 7 -6.392 -5.318 7.353 1.00 8.75 C ATOM 117 O THR A 7 -5.868 -5.753 8.388 1.00 8.58 O ATOM 118 CB THR A 7 -6.971 -6.429 5.175 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.533 -7.519 5.848 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.457 -6.920 3.877 1.00 9.17 C ATOM 0 H THR A 7 -4.658 -7.392 6.051 1.00 7.41 H new ATOM 0 HA THR A 7 -5.646 -4.855 5.406 1.00 7.48 H new ATOM 0 HB THR A 7 -7.730 -5.665 5.008 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.484 -7.349 6.009 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.264 -7.402 3.325 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.072 -6.081 3.297 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.656 -7.639 4.051 1.00 9.17 H new ATOM 128 N LEU A 8 -7.412 -4.495 7.391 1.00 9.84 N ATOM 129 CA LEU A 8 -8.115 -4.347 8.644 1.00 14.15 C ATOM 130 C LEU A 8 -8.649 -5.542 9.414 1.00 17.37 C ATOM 131 O LEU A 8 -8.376 -5.685 10.600 1.00 17.01 O ATOM 132 CB LEU A 8 -9.287 -3.291 8.515 1.00 16.63 C ATOM 133 CG LEU A 8 -9.932 -2.751 9.823 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.898 -2.146 10.838 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.967 -1.746 9.513 1.00 18.59 C ATOM 0 H LEU A 8 -7.763 -3.941 6.610 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.271 -4.037 9.260 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.907 -2.438 7.953 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.077 -3.741 7.914 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.380 -3.617 10.310 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.423 -1.791 11.724 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.179 -2.913 11.125 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.373 -1.314 10.370 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.407 -1.379 10.440 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.516 -0.914 8.972 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.743 -2.201 8.898 1.00 18.59 H new ATOM 147 N THR A 9 -9.294 -6.476 8.652 1.00 18.33 N ATOM 148 CA THR A 9 -9.777 -7.752 9.268 1.00 19.24 C ATOM 149 C THR A 9 -8.618 -8.681 9.542 1.00 19.48 C ATOM 150 O THR A 9 -8.665 -9.443 10.495 1.00 23.14 O ATOM 151 CB THR A 9 -10.808 -8.382 8.390 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.482 -8.295 6.976 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.117 -7.614 8.509 1.00 19.70 C ATOM 0 H THR A 9 -9.485 -6.379 7.655 1.00 18.33 H new ATOM 0 HA THR A 9 -10.246 -7.536 10.228 1.00 19.24 H new ATOM 0 HB THR A 9 -10.866 -9.421 8.713 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.189 -8.724 6.450 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.869 -8.075 7.868 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.459 -7.637 9.544 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.962 -6.580 8.201 1.00 19.70 H new ATOM 161 N GLY A 10 -7.626 -8.579 8.635 1.00 19.43 N ATOM 162 CA GLY A 10 -6.340 -9.171 8.946 1.00 18.74 C ATOM 163 C GLY A 10 -5.938 -10.235 7.918 1.00 17.62 C ATOM 164 O GLY A 10 -5.246 -11.169 8.304 1.00 19.74 O ATOM 0 H GLY A 10 -7.695 -8.114 7.730 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.579 -8.391 8.978 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.377 -9.620 9.938 1.00 18.74 H new ATOM 168 N LYS A 11 -6.319 -10.122 6.607 1.00 13.56 N ATOM 169 CA LYS A 11 -5.910 -11.055 5.582 1.00 11.91 C ATOM 170 C LYS A 11 -4.492 -10.496 5.235 1.00 10.18 C ATOM 171 O LYS A 11 -4.219 -9.297 5.165 1.00 9.10 O ATOM 172 CB LYS A 11 -6.913 -11.019 4.420 1.00 13.43 C ATOM 173 CG LYS A 11 -6.494 -11.874 3.266 1.00 16.69 C ATOM 174 CD LYS A 11 -7.534 -11.820 2.122 1.00 17.92 C ATOM 175 CE LYS A 11 -7.098 -12.539 0.808 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.157 -12.582 -0.193 1.00 21.93 N ATOM 0 H LYS A 11 -6.918 -9.372 6.263 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.880 -12.109 5.859 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.888 -11.351 4.777 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.031 -9.990 4.080 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.525 -11.540 2.896 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.370 -12.904 3.600 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.464 -12.268 2.473 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.749 -10.776 1.894 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.231 -12.028 0.390 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.785 -13.556 1.043 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.736 -12.664 -1.140 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.770 -13.403 -0.014 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.721 -11.710 -0.139 1.00 21.93 H new ATOM 190 N THR A 12 -3.600 -11.495 5.015 1.00 9.63 N ATOM 191 CA THR A 12 -2.244 -11.108 4.553 1.00 9.85 C ATOM 192 C THR A 12 -2.077 -11.238 2.997 1.00 11.66 C ATOM 193 O THR A 12 -2.275 -12.304 2.378 1.00 12.33 O ATOM 194 CB THR A 12 -1.205 -12.074 5.145 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.142 -11.950 6.556 1.00 10.91 O ATOM 196 CG2 THR A 12 0.186 -11.657 4.657 1.00 9.63 C ATOM 0 H THR A 12 -3.771 -12.493 5.137 1.00 9.63 H new ATOM 0 HA THR A 12 -2.104 -10.073 4.866 1.00 9.85 H new ATOM 0 HB THR A 12 -1.488 -13.084 4.847 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.738 -12.757 6.938 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.934 -12.334 5.069 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.218 -11.701 3.568 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.397 -10.639 4.986 1.00 9.63 H new ATOM 204 N ILE A 13 -1.702 -10.126 2.350 1.00 10.42 N ATOM 205 CA ILE A 13 -1.479 -9.988 0.866 1.00 11.84 C ATOM 206 C ILE A 13 0.019 -9.883 0.740 1.00 10.55 C ATOM 207 O ILE A 13 0.706 -9.084 1.343 1.00 11.92 O ATOM 208 CB ILE A 13 -2.208 -8.845 0.192 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.668 -8.732 0.650 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.947 -9.001 -1.330 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.419 -7.520 0.052 1.00 16.46 C ATOM 0 H ILE A 13 -1.534 -9.251 2.847 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.903 -10.841 0.336 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.830 -7.867 0.489 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.196 -9.645 0.377 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.693 -8.662 1.737 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.451 -8.200 -1.870 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.875 -8.950 -1.523 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.331 -9.964 -1.668 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.444 -7.508 0.422 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.916 -6.599 0.347 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.427 -7.597 -1.035 1.00 16.46 H new ATOM 223 N THR A 14 0.604 -10.717 -0.137 1.00 9.39 N ATOM 224 CA THR A 14 2.059 -10.808 -0.413 1.00 9.63 C ATOM 225 C THR A 14 2.254 -10.185 -1.755 1.00 11.20 C ATOM 226 O THR A 14 1.721 -10.672 -2.740 1.00 11.63 O ATOM 227 CB THR A 14 2.505 -12.288 -0.592 1.00 10.38 C ATOM 228 OG1 THR A 14 2.238 -13.027 0.593 1.00 16.30 O ATOM 229 CG2 THR A 14 4.041 -12.274 -0.686 1.00 11.66 C ATOM 0 H THR A 14 0.061 -11.374 -0.697 1.00 9.39 H new ATOM 0 HA THR A 14 2.613 -10.343 0.402 1.00 9.63 H new ATOM 0 HB THR A 14 1.996 -12.716 -1.455 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.521 -13.957 0.469 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.407 -13.293 -0.813 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.348 -11.669 -1.539 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.458 -11.850 0.228 1.00 11.66 H new ATOM 237 N LEU A 15 3.081 -9.153 -1.841 1.00 8.29 N ATOM 238 CA LEU A 15 3.336 -8.386 -3.035 1.00 9.03 C ATOM 239 C LEU A 15 4.793 -8.312 -3.447 1.00 8.59 C ATOM 240 O LEU A 15 5.720 -8.071 -2.668 1.00 7.79 O ATOM 241 CB LEU A 15 2.896 -6.925 -2.758 1.00 11.08 C ATOM 242 CG LEU A 15 1.408 -6.576 -2.512 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.189 -5.092 -2.676 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.594 -7.355 -3.543 1.00 15.27 C ATOM 0 H LEU A 15 3.614 -8.818 -1.038 1.00 8.29 H new ATOM 0 HA LEU A 15 2.791 -8.886 -3.836 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.453 -6.583 -1.886 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.230 -6.325 -3.604 1.00 11.08 H new ATOM 0 HG LEU A 15 1.104 -6.842 -1.500 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.139 -4.858 -2.501 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.806 -4.552 -1.958 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.463 -4.793 -3.688 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.466 -7.140 -3.408 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.899 -7.059 -4.547 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.767 -8.423 -3.411 1.00 15.27 H new ATOM 256 N GLU A 16 5.042 -8.668 -4.735 1.00 11.04 N ATOM 257 CA GLU A 16 6.290 -8.370 -5.337 1.00 11.50 C ATOM 258 C GLU A 16 6.312 -6.855 -5.798 1.00 10.13 C ATOM 259 O GLU A 16 5.603 -6.505 -6.683 1.00 9.83 O ATOM 260 CB GLU A 16 6.501 -9.359 -6.471 1.00 17.22 C ATOM 261 CG GLU A 16 7.812 -9.066 -7.229 1.00 23.33 C ATOM 262 CD GLU A 16 9.041 -9.231 -6.348 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.134 -10.253 -5.596 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.979 -8.374 -6.337 1.00 28.86 O ATOM 0 H GLU A 16 4.379 -9.155 -5.338 1.00 11.04 H new ATOM 0 HA GLU A 16 7.120 -8.479 -4.639 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.527 -10.373 -6.073 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.659 -9.309 -7.162 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.890 -9.735 -8.086 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.783 -8.049 -7.620 1.00 23.33 H new ATOM 271 N VAL A 17 7.246 -6.067 -5.215 1.00 8.99 N ATOM 272 CA VAL A 17 7.378 -4.639 -5.472 1.00 8.85 C ATOM 273 C VAL A 17 8.829 -4.203 -5.609 1.00 8.04 C ATOM 274 O VAL A 17 9.680 -4.795 -4.970 1.00 8.99 O ATOM 275 CB VAL A 17 6.605 -3.650 -4.484 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.098 -4.042 -4.526 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.249 -3.838 -3.077 1.00 10.54 C ATOM 0 H VAL A 17 7.930 -6.423 -4.547 1.00 8.99 H new ATOM 0 HA VAL A 17 6.864 -4.538 -6.428 1.00 8.85 H new ATOM 0 HB VAL A 17 6.680 -2.597 -4.757 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.533 -3.388 -3.862 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.723 -3.937 -5.544 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.982 -5.076 -4.201 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.755 -3.182 -2.360 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.134 -4.874 -2.760 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.309 -3.589 -3.126 1.00 10.54 H new ATOM 287 N GLU A 18 9.216 -3.149 -6.394 1.00 7.29 N ATOM 288 CA GLU A 18 10.561 -2.601 -6.329 1.00 7.08 C ATOM 289 C GLU A 18 10.547 -1.395 -5.323 1.00 6.45 C ATOM 290 O GLU A 18 9.510 -0.672 -5.275 1.00 5.28 O ATOM 291 CB GLU A 18 11.042 -2.012 -7.692 1.00 10.28 C ATOM 292 CG GLU A 18 11.260 -3.122 -8.727 1.00 12.65 C ATOM 293 CD GLU A 18 12.296 -4.082 -8.219 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.399 -3.622 -7.859 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.151 -5.299 -8.262 1.00 18.17 O ATOM 0 H GLU A 18 8.604 -2.684 -7.064 1.00 7.29 H new ATOM 0 HA GLU A 18 11.224 -3.415 -6.035 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.304 -1.302 -8.066 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.970 -1.460 -7.546 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.324 -3.647 -8.916 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.581 -2.692 -9.676 1.00 12.65 H new ATOM 302 N PRO A 19 11.650 -1.105 -4.608 1.00 7.24 N ATOM 303 CA PRO A 19 11.692 -0.029 -3.658 1.00 7.07 C ATOM 304 C PRO A 19 11.492 1.305 -4.319 1.00 6.65 C ATOM 305 O PRO A 19 11.054 2.264 -3.698 1.00 6.37 O ATOM 306 CB PRO A 19 13.114 -0.046 -3.199 1.00 7.61 C ATOM 307 CG PRO A 19 13.346 -1.562 -3.079 1.00 8.16 C ATOM 308 CD PRO A 19 12.649 -2.100 -4.299 1.00 7.49 C ATOM 0 HA PRO A 19 10.929 -0.152 -2.890 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.788 0.422 -3.917 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.250 0.472 -2.249 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.407 -1.810 -3.076 1.00 8.16 H new ATOM 0 HG3 PRO A 19 12.922 -1.965 -2.159 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.345 -2.235 -5.127 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.195 -3.071 -4.102 1.00 7.49 H new ATOM 316 N SER A 20 11.803 1.442 -5.633 1.00 6.80 N ATOM 317 CA SER A 20 11.605 2.712 -6.425 1.00 6.28 C ATOM 318 C SER A 20 10.162 2.878 -6.980 1.00 8.45 C ATOM 319 O SER A 20 9.824 3.835 -7.675 1.00 7.26 O ATOM 320 CB SER A 20 12.495 2.832 -7.690 1.00 8.57 C ATOM 321 OG SER A 20 12.648 1.566 -8.330 1.00 11.13 O ATOM 0 H SER A 20 12.199 0.682 -6.186 1.00 6.80 H new ATOM 0 HA SER A 20 11.861 3.466 -5.681 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.050 3.544 -8.386 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.474 3.225 -7.414 1.00 8.57 H new ATOM 0 HG SER A 20 13.211 1.668 -9.125 1.00 11.13 H new ATOM 327 N ASP A 21 9.269 1.870 -6.734 1.00 7.50 N ATOM 328 CA ASP A 21 7.929 1.900 -7.246 1.00 7.70 C ATOM 329 C ASP A 21 7.004 2.794 -6.395 1.00 7.08 C ATOM 330 O ASP A 21 7.251 2.931 -5.160 1.00 8.11 O ATOM 331 CB ASP A 21 7.329 0.526 -7.315 1.00 11.00 C ATOM 332 CG ASP A 21 7.892 -0.295 -8.446 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.481 0.261 -9.369 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.632 -1.515 -8.438 1.00 14.36 O ATOM 0 H ASP A 21 9.487 1.042 -6.180 1.00 7.50 H new ATOM 0 HA ASP A 21 8.005 2.316 -8.251 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.506 0.008 -6.372 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.249 0.611 -7.435 1.00 11.00 H new ATOM 339 N THR A 22 5.917 3.456 -7.005 1.00 5.37 N ATOM 340 CA THR A 22 5.070 4.357 -6.198 1.00 6.01 C ATOM 341 C THR A 22 3.901 3.673 -5.574 1.00 8.01 C ATOM 342 O THR A 22 3.497 2.587 -5.987 1.00 8.11 O ATOM 343 CB THR A 22 4.461 5.472 -7.037 1.00 8.92 C ATOM 344 OG1 THR A 22 3.517 5.037 -8.080 1.00 10.22 O ATOM 345 CG2 THR A 22 5.477 6.258 -7.801 1.00 9.65 C ATOM 0 H THR A 22 5.652 3.367 -7.986 1.00 5.37 H new ATOM 0 HA THR A 22 5.754 4.734 -5.437 1.00 6.01 H new ATOM 0 HB THR A 22 3.954 6.051 -6.265 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.179 5.820 -8.563 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.977 7.036 -8.378 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.180 6.717 -7.106 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.016 5.595 -8.478 1.00 9.65 H new ATOM 353 N ILE A 23 3.294 4.352 -4.567 1.00 8.32 N ATOM 354 CA ILE A 23 2.110 3.910 -3.851 1.00 9.92 C ATOM 355 C ILE A 23 0.953 3.722 -4.810 1.00 10.01 C ATOM 356 O ILE A 23 0.201 2.786 -4.631 1.00 8.71 O ATOM 357 CB ILE A 23 1.869 4.913 -2.709 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.014 4.863 -1.648 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.514 4.501 -1.998 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.476 3.542 -1.139 1.00 12.30 C ATOM 0 H ILE A 23 3.642 5.251 -4.234 1.00 8.32 H new ATOM 0 HA ILE A 23 2.235 2.927 -3.397 1.00 9.92 H new ATOM 0 HB ILE A 23 1.832 5.921 -3.121 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.879 5.371 -2.075 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.691 5.451 -0.789 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.308 5.191 -1.180 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.302 4.540 -2.720 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.603 3.488 -1.605 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.274 3.691 -0.411 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.643 3.024 -0.663 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.850 2.943 -1.969 1.00 12.30 H new ATOM 372 N GLU A 24 0.751 4.551 -5.860 1.00 9.54 N ATOM 373 CA GLU A 24 -0.214 4.313 -6.907 1.00 11.81 C ATOM 374 C GLU A 24 -0.058 3.076 -7.634 1.00 11.14 C ATOM 375 O GLU A 24 -0.996 2.407 -7.989 1.00 10.62 O ATOM 376 CB GLU A 24 -0.152 5.533 -7.915 1.00 19.24 C ATOM 377 CG GLU A 24 -0.561 5.406 -9.404 1.00 27.76 C ATOM 378 CD GLU A 24 -0.976 6.646 -10.188 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.053 7.436 -10.593 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.222 6.811 -10.378 1.00 36.51 O ATOM 0 H GLU A 24 1.276 5.416 -5.986 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.182 4.220 -6.415 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.771 6.322 -7.488 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.876 5.894 -7.904 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.277 4.953 -9.933 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.389 4.699 -9.454 1.00 27.76 H new ATOM 387 N ASN A 25 1.206 2.669 -7.926 1.00 9.43 N ATOM 388 CA ASN A 25 1.486 1.343 -8.466 1.00 10.96 C ATOM 389 C ASN A 25 1.264 0.195 -7.490 1.00 9.68 C ATOM 390 O ASN A 25 0.780 -0.831 -7.881 1.00 9.33 O ATOM 391 CB ASN A 25 2.946 1.400 -8.973 1.00 16.78 C ATOM 392 CG ASN A 25 3.260 0.264 -9.933 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.840 -0.741 -9.516 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.081 0.431 -11.246 1.00 24.70 N ATOM 0 H ASN A 25 2.034 3.250 -7.791 1.00 9.43 H new ATOM 0 HA ASN A 25 0.778 1.119 -9.264 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.120 2.354 -9.471 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.627 1.355 -8.123 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.424 -0.272 -11.901 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.602 1.261 -11.594 1.00 24.70 H new ATOM 401 N VAL A 26 1.550 0.385 -6.233 1.00 6.52 N ATOM 402 CA VAL A 26 1.240 -0.522 -5.162 1.00 5.53 C ATOM 403 C VAL A 26 -0.228 -0.709 -4.976 1.00 4.42 C ATOM 404 O VAL A 26 -0.655 -1.853 -4.998 1.00 3.40 O ATOM 405 CB VAL A 26 1.915 -0.135 -3.849 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.582 -1.073 -2.657 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.491 -0.106 -4.055 1.00 8.12 C ATOM 0 H VAL A 26 2.033 1.223 -5.909 1.00 6.52 H new ATOM 0 HA VAL A 26 1.653 -1.484 -5.466 1.00 5.53 H new ATOM 0 HB VAL A 26 1.523 0.848 -3.589 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.103 -0.726 -1.764 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.507 -1.064 -2.477 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.902 -2.088 -2.892 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.975 0.170 -3.118 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.836 -1.093 -4.365 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.744 0.624 -4.824 1.00 8.12 H new ATOM 417 N LYS A 27 -1.073 0.337 -4.975 1.00 2.64 N ATOM 418 CA LYS A 27 -2.511 0.227 -4.983 1.00 4.14 C ATOM 419 C LYS A 27 -3.148 -0.411 -6.203 1.00 5.58 C ATOM 420 O LYS A 27 -4.128 -1.104 -6.024 1.00 4.11 O ATOM 421 CB LYS A 27 -3.241 1.611 -4.710 1.00 3.97 C ATOM 422 CG LYS A 27 -2.874 2.263 -3.406 1.00 7.45 C ATOM 423 CD LYS A 27 -3.529 3.544 -3.012 1.00 9.02 C ATOM 424 CE LYS A 27 -3.220 4.707 -3.938 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.666 5.987 -3.351 1.00 15.47 N ATOM 0 H LYS A 27 -0.747 1.304 -4.968 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.666 -0.467 -4.157 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.007 2.298 -5.524 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.319 1.449 -4.730 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.069 1.540 -2.614 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.798 2.438 -3.420 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.608 3.394 -2.982 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.215 3.805 -2.001 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.148 4.746 -4.132 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.713 4.552 -4.898 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.908 6.652 -4.113 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.503 5.823 -2.755 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -2.901 6.388 -2.771 1.00 15.47 H new ATOM 439 N ALA A 28 -2.596 -0.242 -7.425 1.00 6.61 N ATOM 440 CA ALA A 28 -3.056 -0.926 -8.671 1.00 7.74 C ATOM 441 C ALA A 28 -2.751 -2.440 -8.538 1.00 9.17 C ATOM 442 O ALA A 28 -3.607 -3.322 -8.756 1.00 11.45 O ATOM 443 CB ALA A 28 -2.242 -0.224 -9.849 1.00 7.68 C ATOM 0 H ALA A 28 -1.805 0.382 -7.584 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.126 -0.843 -8.862 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.523 -0.671 -10.802 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.472 0.841 -9.866 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.173 -0.362 -9.685 1.00 7.68 H new ATOM 449 N LYS A 29 -1.566 -2.860 -8.036 1.00 8.96 N ATOM 450 CA LYS A 29 -1.183 -4.218 -7.697 1.00 7.90 C ATOM 451 C LYS A 29 -2.160 -4.899 -6.705 1.00 6.92 C ATOM 452 O LYS A 29 -2.577 -6.020 -6.875 1.00 6.87 O ATOM 453 CB LYS A 29 0.339 -4.288 -7.240 1.00 10.28 C ATOM 454 CG LYS A 29 0.925 -5.662 -7.385 1.00 14.94 C ATOM 455 CD LYS A 29 2.443 -5.647 -7.210 1.00 19.69 C ATOM 456 CE LYS A 29 3.055 -5.371 -8.650 1.00 22.63 C ATOM 457 NZ LYS A 29 4.538 -5.164 -8.622 1.00 24.98 N ATOM 0 H LYS A 29 -0.811 -2.199 -7.851 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.265 -4.812 -8.607 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.924 -3.584 -7.831 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.417 -3.972 -6.200 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.479 -6.328 -6.646 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.675 -6.063 -8.367 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.745 -4.873 -6.504 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.798 -6.598 -6.812 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.823 -6.210 -9.305 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.578 -4.490 -9.079 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.990 -5.796 -9.314 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.755 -4.176 -8.862 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.900 -5.376 -7.671 1.00 24.98 H new ATOM 471 N ILE A 30 -2.678 -4.187 -5.669 1.00 4.57 N ATOM 472 CA ILE A 30 -3.697 -4.641 -4.749 1.00 5.58 C ATOM 473 C ILE A 30 -5.055 -4.695 -5.465 1.00 7.26 C ATOM 474 O ILE A 30 -5.801 -5.599 -5.153 1.00 9.46 O ATOM 475 CB ILE A 30 -3.803 -3.847 -3.435 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.460 -4.080 -2.708 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.899 -4.492 -2.581 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.483 -3.746 -1.192 1.00 2.00 C ATOM 0 H ILE A 30 -2.366 -3.238 -5.463 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.386 -5.638 -4.437 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.019 -2.792 -3.604 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.170 -5.123 -2.833 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.691 -3.475 -3.189 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.996 -3.948 -1.641 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.846 -4.458 -3.119 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.636 -5.529 -2.374 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.500 -3.939 -0.762 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.740 -2.696 -1.055 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.226 -4.369 -0.693 1.00 2.00 H new ATOM 490 N GLN A 31 -5.376 -3.831 -6.460 1.00 7.06 N ATOM 491 CA GLN A 31 -6.610 -3.977 -7.273 1.00 8.67 C ATOM 492 C GLN A 31 -6.569 -5.224 -8.033 1.00 10.90 C ATOM 493 O GLN A 31 -7.572 -5.886 -8.226 1.00 9.63 O ATOM 494 CB GLN A 31 -6.806 -2.761 -8.263 1.00 9.12 C ATOM 495 CG GLN A 31 -8.092 -2.855 -9.156 1.00 10.76 C ATOM 496 CD GLN A 31 -8.430 -1.537 -9.919 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.532 -0.703 -10.101 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.683 -1.512 -10.379 1.00 14.76 N ATOM 0 H GLN A 31 -4.801 -3.029 -6.718 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.455 -3.993 -6.584 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.847 -1.839 -7.683 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.932 -2.691 -8.911 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.961 -3.659 -9.880 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.940 -3.127 -8.527 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.325 -2.271 -10.151 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.998 -0.734 -10.958 1.00 14.76 H new ATOM 507 N ASP A 32 -5.376 -5.555 -8.652 1.00 10.93 N ATOM 508 CA ASP A 32 -5.216 -6.834 -9.311 1.00 14.01 C ATOM 509 C ASP A 32 -5.406 -7.965 -8.332 1.00 14.04 C ATOM 510 O ASP A 32 -6.200 -8.904 -8.537 1.00 13.39 O ATOM 511 CB ASP A 32 -3.801 -6.879 -10.029 1.00 18.01 C ATOM 512 CG ASP A 32 -3.605 -8.024 -10.953 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.920 -7.908 -12.172 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.090 -9.071 -10.471 1.00 26.29 O ATOM 0 H ASP A 32 -4.557 -4.948 -8.688 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.983 -6.957 -10.075 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.664 -5.953 -10.587 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.023 -6.910 -9.266 1.00 18.01 H new ATOM 519 N LYS A 33 -4.907 -7.883 -7.072 1.00 14.22 N ATOM 520 CA LYS A 33 -5.123 -8.894 -6.099 1.00 14.00 C ATOM 521 C LYS A 33 -6.585 -8.985 -5.602 1.00 12.37 C ATOM 522 O LYS A 33 -7.131 -10.109 -5.691 1.00 12.17 O ATOM 523 CB LYS A 33 -4.177 -8.815 -4.824 1.00 18.62 C ATOM 524 CG LYS A 33 -2.676 -8.892 -5.088 1.00 24.00 C ATOM 525 CD LYS A 33 -2.197 -10.283 -5.571 1.00 27.61 C ATOM 526 CE LYS A 33 -0.708 -10.284 -5.948 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.299 -11.554 -6.613 1.00 30.06 N ATOM 0 H LYS A 33 -4.348 -7.098 -6.738 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.870 -9.794 -6.660 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.385 -7.881 -4.302 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.447 -9.626 -4.147 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.410 -8.146 -5.837 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.142 -8.631 -4.174 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.372 -11.019 -4.786 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.789 -10.590 -6.433 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.502 -9.445 -6.612 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.107 -10.135 -5.051 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.713 -11.512 -6.850 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.471 -12.353 -5.970 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.853 -11.684 -7.483 1.00 30.06 H new ATOM 541 N GLU A 34 -7.220 -7.882 -5.098 1.00 10.11 N ATOM 542 CA GLU A 34 -8.452 -8.006 -4.294 1.00 10.07 C ATOM 543 C GLU A 34 -9.624 -7.326 -5.050 1.00 9.32 C ATOM 544 O GLU A 34 -10.772 -7.365 -4.553 1.00 11.61 O ATOM 545 CB GLU A 34 -8.242 -7.497 -2.829 1.00 14.77 C ATOM 546 CG GLU A 34 -7.491 -8.502 -1.961 1.00 18.75 C ATOM 547 CD GLU A 34 -8.269 -9.778 -1.547 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.254 -10.673 -2.429 1.00 21.95 O ATOM 549 OE2 GLU A 34 -8.772 -9.938 -0.431 1.00 25.19 O ATOM 0 H GLU A 34 -6.899 -6.924 -5.237 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.716 -9.057 -4.175 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.690 -6.557 -2.850 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.212 -7.287 -2.379 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.592 -8.809 -2.495 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.165 -7.993 -1.054 1.00 18.75 H new ATOM 556 N GLY A 35 -9.401 -6.729 -6.210 1.00 7.22 N ATOM 557 CA GLY A 35 -10.423 -5.987 -6.948 1.00 6.29 C ATOM 558 C GLY A 35 -10.852 -4.681 -6.459 1.00 6.93 C ATOM 559 O GLY A 35 -11.867 -4.171 -6.926 1.00 7.41 O ATOM 0 H GLY A 35 -8.494 -6.744 -6.676 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.058 -5.851 -7.966 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.308 -6.621 -7.008 1.00 6.29 H new ATOM 563 N ILE A 36 -10.057 -4.091 -5.497 1.00 5.86 N ATOM 564 CA ILE A 36 -10.428 -2.853 -4.842 1.00 6.07 C ATOM 565 C ILE A 36 -9.877 -1.628 -5.645 1.00 6.36 C ATOM 566 O ILE A 36 -8.669 -1.561 -5.948 1.00 6.18 O ATOM 567 CB ILE A 36 -9.886 -2.686 -3.407 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.235 -3.958 -2.578 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.347 -1.373 -2.764 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.665 -4.035 -1.133 1.00 9.49 C ATOM 0 H ILE A 36 -9.167 -4.478 -5.184 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.516 -2.894 -4.802 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.800 -2.601 -3.434 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.321 -4.037 -2.519 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.881 -4.829 -3.129 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.941 -1.300 -1.755 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.993 -0.532 -3.360 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.436 -1.352 -2.719 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.981 -4.968 -0.666 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.576 -3.998 -1.169 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.038 -3.193 -0.549 1.00 9.49 H new ATOM 582 N PRO A 37 -10.677 -0.607 -5.969 1.00 8.65 N ATOM 583 CA PRO A 37 -10.191 0.723 -6.459 1.00 9.18 C ATOM 584 C PRO A 37 -9.050 1.465 -5.747 1.00 9.85 C ATOM 585 O PRO A 37 -9.160 1.588 -4.519 1.00 8.51 O ATOM 586 CB PRO A 37 -11.370 1.676 -6.532 1.00 11.42 C ATOM 587 CG PRO A 37 -12.516 0.682 -6.713 1.00 9.27 C ATOM 588 CD PRO A 37 -12.119 -0.527 -5.864 1.00 8.33 C ATOM 0 HA PRO A 37 -9.734 0.438 -7.406 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.478 2.273 -5.627 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.289 2.373 -7.366 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.464 1.105 -6.380 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.640 0.407 -7.760 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.432 -0.400 -4.828 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.592 -1.438 -6.231 1.00 8.33 H new ATOM 596 N PRO A 38 -8.009 1.978 -6.412 1.00 8.71 N ATOM 597 CA PRO A 38 -6.986 2.745 -5.677 1.00 9.08 C ATOM 598 C PRO A 38 -7.432 4.037 -5.105 1.00 9.28 C ATOM 599 O PRO A 38 -6.676 4.669 -4.343 1.00 6.50 O ATOM 600 CB PRO A 38 -5.925 3.067 -6.769 1.00 10.31 C ATOM 601 CG PRO A 38 -5.960 1.745 -7.475 1.00 10.81 C ATOM 602 CD PRO A 38 -7.454 1.447 -7.655 1.00 12.00 C ATOM 0 HA PRO A 38 -6.657 2.157 -4.820 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.211 3.901 -7.410 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.945 3.304 -6.355 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.446 1.794 -8.435 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.468 0.969 -6.889 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.868 1.942 -8.533 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.649 0.381 -7.769 1.00 12.00 H new ATOM 610 N ASP A 39 -8.647 4.498 -5.434 1.00 11.20 N ATOM 611 CA ASP A 39 -9.261 5.707 -4.860 1.00 14.96 C ATOM 612 C ASP A 39 -9.826 5.372 -3.527 1.00 13.99 C ATOM 613 O ASP A 39 -9.903 6.281 -2.672 1.00 13.75 O ATOM 614 CB ASP A 39 -10.366 6.383 -5.707 1.00 24.16 C ATOM 615 CG ASP A 39 -9.755 6.952 -6.947 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.823 7.811 -6.904 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.101 6.437 -8.026 1.00 34.22 O ATOM 0 H ASP A 39 -9.243 4.033 -6.119 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.452 6.436 -4.812 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.137 5.657 -5.967 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.851 7.171 -5.131 1.00 24.16 H new ATOM 622 N GLN A 40 -10.120 4.122 -3.243 1.00 11.60 N ATOM 623 CA GLN A 40 -10.623 3.681 -1.960 1.00 10.76 C ATOM 624 C GLN A 40 -9.483 3.527 -0.931 1.00 8.01 C ATOM 625 O GLN A 40 -9.552 3.960 0.269 1.00 8.96 O ATOM 626 CB GLN A 40 -11.449 2.454 -2.056 1.00 11.14 C ATOM 627 CG GLN A 40 -12.831 2.627 -2.781 1.00 14.85 C ATOM 628 CD GLN A 40 -13.681 1.375 -2.999 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.655 0.437 -2.181 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.509 1.352 -4.039 1.00 18.16 N ATOM 0 H GLN A 40 -10.013 3.364 -3.917 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.289 4.465 -1.601 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.875 1.691 -2.582 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.631 2.079 -1.049 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.424 3.339 -2.207 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.644 3.079 -3.755 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.519 2.128 -4.701 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.135 0.558 -4.175 1.00 18.16 H new ATOM 639 N GLN A 41 -8.373 2.933 -1.373 1.00 6.52 N ATOM 640 CA GLN A 41 -7.403 2.431 -0.496 1.00 3.87 C ATOM 641 C GLN A 41 -6.636 3.509 0.264 1.00 4.79 C ATOM 642 O GLN A 41 -6.214 4.544 -0.246 1.00 6.34 O ATOM 643 CB GLN A 41 -6.417 1.609 -1.327 1.00 4.20 C ATOM 644 CG GLN A 41 -7.081 0.483 -2.172 1.00 3.20 C ATOM 645 CD GLN A 41 -6.079 -0.285 -3.048 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.962 -0.551 -2.647 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.476 -0.634 -4.319 1.00 7.13 N ATOM 0 H GLN A 41 -8.153 2.803 -2.361 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.916 1.837 0.260 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.876 2.278 -1.995 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.681 1.161 -0.659 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.581 -0.218 -1.503 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.850 0.920 -2.809 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.416 -0.404 -4.641 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.830 -1.123 -4.939 1.00 7.13 H new ATOM 656 N ARG A 42 -6.382 3.249 1.525 1.00 5.73 N ATOM 657 CA ARG A 42 -5.659 4.130 2.409 1.00 6.97 C ATOM 658 C ARG A 42 -4.598 3.345 3.142 1.00 7.15 C ATOM 659 O ARG A 42 -4.836 2.257 3.608 1.00 7.33 O ATOM 660 CB ARG A 42 -6.673 4.809 3.422 1.00 13.23 C ATOM 661 CG ARG A 42 -6.046 5.661 4.518 1.00 21.27 C ATOM 662 CD ARG A 42 -6.960 6.449 5.408 1.00 26.14 C ATOM 663 NE ARG A 42 -7.479 7.648 4.635 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.214 8.640 5.133 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.834 8.565 6.297 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.211 9.776 4.510 1.00 36.39 N ATOM 0 H ARG A 42 -6.684 2.387 1.979 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.169 4.917 1.836 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.362 5.433 2.853 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -7.267 4.025 3.892 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.449 5.004 5.151 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -5.357 6.360 4.044 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.790 5.827 5.742 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.428 6.777 6.301 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.243 7.698 3.644 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.762 7.717 6.860 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.385 9.355 6.633 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.655 9.891 3.662 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.764 10.555 4.867 1.00 36.39 H new ATOM 680 N LEU A 43 -3.361 3.755 2.903 1.00 4.65 N ATOM 681 CA LEU A 43 -2.241 2.910 3.268 1.00 3.51 C ATOM 682 C LEU A 43 -1.488 3.612 4.363 1.00 5.56 C ATOM 683 O LEU A 43 -1.361 4.831 4.234 1.00 4.19 O ATOM 684 CB LEU A 43 -1.332 2.640 2.030 1.00 3.74 C ATOM 685 CG LEU A 43 -1.795 1.503 1.096 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.088 1.681 -0.284 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.456 0.054 1.532 1.00 6.41 C ATOM 0 H LEU A 43 -3.114 4.644 2.469 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.586 1.938 3.620 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.261 3.558 1.447 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.327 2.409 2.384 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.881 1.596 1.093 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.403 0.885 -0.959 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.359 2.647 -0.710 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.008 1.635 -0.148 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.836 -0.648 0.790 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.375 -0.057 1.616 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.918 -0.153 2.497 1.00 6.41 H new ATOM 699 N ILE A 44 -1.102 2.814 5.323 1.00 4.58 N ATOM 700 CA ILE A 44 -0.395 3.256 6.480 1.00 5.55 C ATOM 701 C ILE A 44 0.945 2.513 6.527 1.00 5.46 C ATOM 702 O ILE A 44 0.987 1.326 6.244 1.00 6.04 O ATOM 703 CB ILE A 44 -1.092 3.040 7.814 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.509 3.670 7.859 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.307 3.717 8.993 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.635 5.166 7.565 1.00 13.90 C ATOM 0 H ILE A 44 -1.280 1.810 5.314 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.303 4.336 6.368 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.142 1.956 7.922 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.136 3.135 7.146 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.925 3.487 8.850 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.835 3.541 9.930 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.694 3.291 9.056 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.234 4.790 8.813 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.681 5.463 7.633 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.050 5.730 8.291 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.264 5.372 6.561 1.00 13.90 H new ATOM 718 N PHE A 45 2.067 3.166 6.931 1.00 6.75 N ATOM 719 CA PHE A 45 3.334 2.467 7.287 1.00 4.70 C ATOM 720 C PHE A 45 3.925 3.310 8.346 1.00 6.34 C ATOM 721 O PHE A 45 4.154 4.524 8.199 1.00 5.45 O ATOM 722 CB PHE A 45 4.315 2.382 6.078 1.00 5.51 C ATOM 723 CG PHE A 45 5.577 1.558 6.421 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.547 0.179 6.521 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.749 2.202 6.770 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.671 -0.534 6.962 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.906 1.492 7.196 1.00 6.64 C ATOM 728 CZ PHE A 45 7.795 0.144 7.378 1.00 6.84 C ATOM 0 H PHE A 45 2.121 4.181 7.019 1.00 6.75 H new ATOM 0 HA PHE A 45 3.147 1.439 7.597 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.805 1.930 5.227 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.608 3.388 5.776 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.647 -0.355 6.256 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.788 3.280 6.718 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.655 -1.614 6.975 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.841 2.003 7.370 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.599 -0.398 7.854 1.00 6.84 H new ATOM 738 N ALA A 46 4.115 2.641 9.578 1.00 6.53 N ATOM 739 CA ALA A 46 4.911 3.210 10.648 1.00 7.15 C ATOM 740 C ALA A 46 4.446 4.566 11.176 1.00 9.00 C ATOM 741 O ALA A 46 5.199 5.548 11.315 1.00 11.15 O ATOM 742 CB ALA A 46 6.422 3.147 10.282 1.00 8.99 C ATOM 0 H ALA A 46 3.713 1.729 9.795 1.00 6.53 H new ATOM 0 HA ALA A 46 4.747 2.578 11.521 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.011 3.577 11.092 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.717 2.109 10.131 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.598 3.711 9.366 1.00 8.99 H new ATOM 748 N GLY A 47 3.147 4.694 11.550 1.00 9.35 N ATOM 749 CA GLY A 47 2.591 5.970 12.004 1.00 11.68 C ATOM 750 C GLY A 47 2.272 6.980 10.968 1.00 11.14 C ATOM 751 O GLY A 47 1.697 8.000 11.211 1.00 13.93 O ATOM 0 H GLY A 47 2.477 3.925 11.542 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.679 5.761 12.563 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.298 6.416 12.703 1.00 11.68 H new ATOM 755 N LYS A 48 2.530 6.663 9.641 1.00 10.47 N ATOM 756 CA LYS A 48 2.442 7.620 8.564 1.00 8.82 C ATOM 757 C LYS A 48 1.487 7.115 7.510 1.00 7.68 C ATOM 758 O LYS A 48 1.644 5.975 6.982 1.00 6.47 O ATOM 759 CB LYS A 48 3.842 7.653 7.749 1.00 9.74 C ATOM 760 CG LYS A 48 3.841 8.575 6.490 1.00 14.14 C ATOM 761 CD LYS A 48 3.729 10.054 6.953 1.00 16.32 C ATOM 762 CE LYS A 48 3.573 11.062 5.796 1.00 20.04 C ATOM 763 NZ LYS A 48 4.073 12.396 6.155 1.00 23.92 N ATOM 0 H LYS A 48 2.801 5.728 9.335 1.00 10.47 H new ATOM 0 HA LYS A 48 2.157 8.574 9.008 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.632 7.983 8.424 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.091 6.638 7.439 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.754 8.428 5.914 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.007 8.320 5.836 1.00 14.14 H new ATOM 0 HD2 LYS A 48 2.875 10.151 7.623 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.617 10.312 7.529 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.112 10.696 4.922 1.00 20.04 H new ATOM 0 HE3 LYS A 48 2.522 11.132 5.516 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 3.949 13.042 5.349 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 3.542 12.757 6.973 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.083 12.335 6.397 1.00 23.92 H new ATOM 777 N GLN A 49 0.443 7.909 7.170 1.00 8.89 N ATOM 778 CA GLN A 49 -0.419 7.674 6.031 1.00 7.18 C ATOM 779 C GLN A 49 0.280 8.048 4.709 1.00 8.23 C ATOM 780 O GLN A 49 0.933 9.074 4.483 1.00 9.70 O ATOM 781 CB GLN A 49 -1.642 8.517 6.230 1.00 11.67 C ATOM 782 CG GLN A 49 -2.676 8.400 5.076 1.00 15.82 C ATOM 783 CD GLN A 49 -3.951 9.155 5.460 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.577 8.837 6.444 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.320 10.151 4.652 1.00 20.67 N ATOM 0 H GLN A 49 0.188 8.741 7.702 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.674 6.616 5.963 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.122 8.231 7.166 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.341 9.560 6.332 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.260 8.811 4.156 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.905 7.352 4.882 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.756 10.379 3.834 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.166 10.684 4.853 1.00 20.67 H new ATOM 794 N LEU A 50 0.185 7.141 3.715 1.00 6.51 N ATOM 795 CA LEU A 50 0.984 7.161 2.477 1.00 7.41 C ATOM 796 C LEU A 50 0.267 7.959 1.429 1.00 8.27 C ATOM 797 O LEU A 50 -0.921 8.219 1.481 1.00 8.34 O ATOM 798 CB LEU A 50 1.457 5.773 1.997 1.00 7.13 C ATOM 799 CG LEU A 50 1.982 4.832 3.164 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.258 3.471 2.602 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.087 5.317 4.124 1.00 9.11 C ATOM 0 H LEU A 50 -0.466 6.356 3.754 1.00 6.51 H new ATOM 0 HA LEU A 50 1.925 7.663 2.701 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.632 5.276 1.486 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.253 5.905 1.264 1.00 7.13 H new ATOM 0 HG LEU A 50 1.153 4.834 3.872 1.00 7.53 H new ATOM 0 HD11 LEU A 50 2.619 2.816 3.395 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.341 3.059 2.180 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.015 3.546 1.821 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.308 4.534 4.850 1.00 9.11 H new ATOM 0 HD22 LEU A 50 3.987 5.549 3.555 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.748 6.211 4.647 1.00 9.11 H new ATOM 813 N GLU A 51 1.038 8.313 0.338 1.00 9.43 N ATOM 814 CA GLU A 51 0.753 9.231 -0.737 1.00 11.90 C ATOM 815 C GLU A 51 1.018 8.685 -2.101 1.00 11.49 C ATOM 816 O GLU A 51 2.077 8.097 -2.337 1.00 9.88 O ATOM 817 CB GLU A 51 1.431 10.650 -0.558 1.00 16.56 C ATOM 818 CG GLU A 51 1.113 11.789 -1.587 1.00 26.06 C ATOM 819 CD GLU A 51 -0.367 12.008 -2.010 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.190 11.895 -1.057 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.711 12.279 -3.179 1.00 32.13 O ATOM 0 H GLU A 51 1.961 7.897 0.216 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.325 9.373 -0.663 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.162 11.019 0.432 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.511 10.499 -0.560 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.482 12.726 -1.170 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.691 11.592 -2.490 1.00 26.06 H new ATOM 828 N ASP A 52 0.000 8.791 -3.012 1.00 12.71 N ATOM 829 CA ASP A 52 -0.031 8.170 -4.337 1.00 16.56 C ATOM 830 C ASP A 52 1.294 8.222 -5.149 1.00 15.83 C ATOM 831 O ASP A 52 1.808 7.171 -5.579 1.00 17.21 O ATOM 832 CB ASP A 52 -1.147 8.910 -5.160 1.00 21.05 C ATOM 833 CG ASP A 52 -2.508 8.558 -4.638 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.732 8.915 -3.505 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.287 7.788 -5.268 1.00 28.37 O ATOM 0 H ASP A 52 -0.841 9.334 -2.817 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.218 7.108 -4.176 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.996 9.988 -5.100 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.073 8.636 -6.212 1.00 21.05 H new ATOM 840 N GLY A 53 1.792 9.467 -5.447 1.00 15.00 N ATOM 841 CA GLY A 53 2.889 9.651 -6.367 1.00 11.77 C ATOM 842 C GLY A 53 4.286 9.280 -5.752 1.00 11.10 C ATOM 843 O GLY A 53 5.289 9.167 -6.498 1.00 11.25 O ATOM 0 H GLY A 53 1.430 10.333 -5.048 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.717 9.041 -7.253 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.909 10.690 -6.695 1.00 11.77 H new ATOM 847 N ARG A 54 4.333 9.042 -4.402 1.00 8.53 N ATOM 848 CA ARG A 54 5.531 8.773 -3.747 1.00 9.05 C ATOM 849 C ARG A 54 5.932 7.280 -3.722 1.00 8.96 C ATOM 850 O ARG A 54 5.105 6.407 -3.918 1.00 11.60 O ATOM 851 CB ARG A 54 5.436 9.207 -2.270 1.00 7.97 C ATOM 852 CG ARG A 54 5.416 10.742 -1.898 1.00 9.62 C ATOM 853 CD ARG A 54 6.795 11.421 -1.848 1.00 12.20 C ATOM 854 NE ARG A 54 6.505 12.771 -1.421 1.00 18.23 N ATOM 855 CZ ARG A 54 7.312 13.439 -0.557 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.559 13.073 -0.157 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.827 14.531 0.037 1.00 23.38 N ATOM 0 H ARG A 54 3.513 9.045 -3.795 1.00 8.53 H new ATOM 0 HA ARG A 54 6.279 9.327 -4.314 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.530 8.762 -1.859 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.279 8.757 -1.745 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.796 11.268 -2.624 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.936 10.858 -0.926 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.463 10.917 -1.150 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.282 11.407 -2.823 1.00 12.20 H new ATOM 0 HE ARG A 54 5.670 13.235 -1.779 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.978 12.214 -0.515 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.076 13.657 0.501 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.876 14.841 -0.163 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.407 15.056 0.691 1.00 23.38 H new ATOM 871 N THR A 55 7.228 7.048 -3.519 1.00 9.05 N ATOM 872 CA THR A 55 7.858 5.757 -3.676 1.00 9.03 C ATOM 873 C THR A 55 8.002 5.048 -2.374 1.00 8.15 C ATOM 874 O THR A 55 7.916 5.653 -1.301 1.00 5.91 O ATOM 875 CB THR A 55 9.227 5.752 -4.373 1.00 11.15 C ATOM 876 OG1 THR A 55 10.160 6.709 -3.838 1.00 11.95 O ATOM 877 CG2 THR A 55 9.157 6.217 -5.853 1.00 11.71 C ATOM 0 H THR A 55 7.879 7.780 -3.233 1.00 9.05 H new ATOM 0 HA THR A 55 7.166 5.238 -4.339 1.00 9.03 H new ATOM 0 HB THR A 55 9.536 4.716 -4.236 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.916 6.237 -3.432 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.155 6.192 -6.290 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.499 5.552 -6.413 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.768 7.234 -5.897 1.00 11.71 H new ATOM 885 N LEU A 56 8.240 3.750 -2.387 1.00 6.91 N ATOM 886 CA LEU A 56 8.416 2.894 -1.241 1.00 8.29 C ATOM 887 C LEU A 56 9.735 3.264 -0.430 1.00 8.05 C ATOM 888 O LEU A 56 9.719 3.298 0.785 1.00 10.17 O ATOM 889 CB LEU A 56 8.393 1.448 -1.763 1.00 6.60 C ATOM 890 CG LEU A 56 7.003 1.018 -2.242 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.098 -0.212 -3.110 1.00 9.85 C ATOM 892 CD2 LEU A 56 5.999 0.798 -1.049 1.00 8.64 C ATOM 0 H LEU A 56 8.320 3.235 -3.264 1.00 6.91 H new ATOM 0 HA LEU A 56 7.614 3.026 -0.515 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.103 1.351 -2.584 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.726 0.775 -0.973 1.00 6.60 H new ATOM 0 HG LEU A 56 6.600 1.835 -2.841 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.101 -0.502 -3.440 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.720 0.003 -3.979 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.542 -1.027 -2.539 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.028 0.494 -1.441 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.383 0.020 -0.389 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.890 1.727 -0.490 1.00 8.64 H new ATOM 904 N SER A 57 10.774 3.607 -1.154 1.00 8.92 N ATOM 905 CA SER A 57 12.027 4.060 -0.685 1.00 9.00 C ATOM 906 C SER A 57 12.050 5.322 0.199 1.00 9.44 C ATOM 907 O SER A 57 12.739 5.411 1.221 1.00 10.91 O ATOM 908 CB SER A 57 12.982 4.378 -1.901 1.00 10.32 C ATOM 909 OG SER A 57 12.235 5.201 -2.787 1.00 13.59 O ATOM 0 H SER A 57 10.743 3.566 -2.173 1.00 8.92 H new ATOM 0 HA SER A 57 12.345 3.228 -0.056 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.885 4.888 -1.564 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.300 3.461 -2.397 1.00 10.32 H new ATOM 0 HG SER A 57 12.787 5.430 -3.564 1.00 13.59 H new ATOM 915 N ASP A 58 11.251 6.345 -0.210 1.00 9.11 N ATOM 916 CA ASP A 58 10.891 7.512 0.562 1.00 7.91 C ATOM 917 C ASP A 58 10.481 7.171 2.010 1.00 9.12 C ATOM 918 O ASP A 58 10.938 7.788 2.944 1.00 8.61 O ATOM 919 CB ASP A 58 9.835 8.245 -0.297 1.00 8.41 C ATOM 920 CG ASP A 58 9.632 9.715 0.161 1.00 11.50 C ATOM 921 OD1 ASP A 58 9.556 10.009 1.414 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.680 10.634 -0.650 1.00 11.70 O ATOM 0 H ASP A 58 10.831 6.354 -1.140 1.00 9.11 H new ATOM 0 HA ASP A 58 11.733 8.180 0.744 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.144 8.230 -1.342 1.00 8.41 H new ATOM 0 HB3 ASP A 58 8.886 7.712 -0.238 1.00 8.41 H new ATOM 927 N TYR A 59 9.698 6.071 2.174 1.00 7.97 N ATOM 928 CA TYR A 59 9.023 5.650 3.423 1.00 8.45 C ATOM 929 C TYR A 59 9.828 4.654 4.329 1.00 10.98 C ATOM 930 O TYR A 59 9.403 4.097 5.332 1.00 12.95 O ATOM 931 CB TYR A 59 7.684 4.959 3.080 1.00 7.94 C ATOM 932 CG TYR A 59 6.627 5.914 2.523 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.073 6.963 3.369 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.126 5.712 1.225 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.142 7.838 2.838 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.237 6.649 0.693 1.00 6.52 C ATOM 937 CZ TYR A 59 4.796 7.733 1.474 1.00 6.76 C ATOM 938 OH TYR A 59 3.954 8.703 0.974 1.00 7.63 O ATOM 0 H TYR A 59 9.515 5.428 1.403 1.00 7.97 H new ATOM 0 HA TYR A 59 8.904 6.574 3.988 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.868 4.170 2.351 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.292 4.480 3.977 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.385 7.056 4.399 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.423 4.848 0.649 1.00 6.98 H new ATOM 0 HE1 TYR A 59 4.685 8.593 3.461 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.886 6.541 -0.323 1.00 6.52 H new ATOM 0 HH TYR A 59 4.469 9.514 0.779 1.00 7.63 H new ATOM 948 N ASN A 60 11.147 4.508 3.974 1.00 12.38 N ATOM 949 CA ASN A 60 11.979 3.591 4.627 1.00 13.94 C ATOM 950 C ASN A 60 11.604 2.047 4.593 1.00 14.16 C ATOM 951 O ASN A 60 11.815 1.285 5.515 1.00 14.26 O ATOM 952 CB ASN A 60 12.374 4.042 6.074 1.00 19.23 C ATOM 953 CG ASN A 60 12.960 5.503 6.083 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.034 5.734 5.524 1.00 25.45 O ATOM 955 ND2 ASN A 60 12.295 6.440 6.738 1.00 24.09 N ATOM 0 H ASN A 60 11.602 5.040 3.232 1.00 12.38 H new ATOM 0 HA ASN A 60 12.849 3.634 3.971 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.499 3.996 6.722 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.111 3.351 6.483 1.00 19.23 H new ATOM 0 HD21 ASN A 60 12.669 7.388 6.792 1.00 24.09 H new ATOM 0 HD22 ASN A 60 11.409 6.215 7.190 1.00 24.09 H new ATOM 962 N ILE A 61 11.027 1.649 3.485 1.00 11.08 N ATOM 963 CA ILE A 61 10.418 0.340 3.296 1.00 11.78 C ATOM 964 C ILE A 61 11.539 -0.591 2.765 1.00 13.74 C ATOM 965 O ILE A 61 12.385 -0.185 2.018 1.00 14.60 O ATOM 966 CB ILE A 61 9.102 0.476 2.505 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.025 1.134 3.391 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.646 -0.959 1.969 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.747 1.544 2.697 1.00 11.42 C ATOM 0 H ILE A 61 10.963 2.242 2.658 1.00 11.08 H new ATOM 0 HA ILE A 61 10.059 -0.144 4.204 1.00 11.78 H new ATOM 0 HB ILE A 61 9.252 1.120 1.639 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.772 0.441 4.193 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.459 2.018 3.858 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.715 -0.860 1.410 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.419 -1.366 1.317 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.492 -1.631 2.813 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.068 1.994 3.421 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.974 2.268 1.914 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.276 0.666 2.254 1.00 11.42 H new ATOM 981 N GLN A 62 11.536 -1.888 3.189 1.00 13.97 N ATOM 982 CA GLN A 62 12.663 -2.791 3.194 1.00 15.52 C ATOM 983 C GLN A 62 12.139 -4.204 3.088 1.00 13.94 C ATOM 984 O GLN A 62 10.918 -4.455 3.048 1.00 12.15 O ATOM 985 CB GLN A 62 13.483 -2.662 4.521 1.00 19.53 C ATOM 986 CG GLN A 62 14.226 -1.344 4.744 1.00 26.38 C ATOM 987 CD GLN A 62 15.271 -1.420 5.838 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.898 -1.264 7.034 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.525 -1.549 5.456 1.00 32.71 N ATOM 0 H GLN A 62 10.690 -2.328 3.550 1.00 13.97 H new ATOM 0 HA GLN A 62 13.316 -2.545 2.356 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.802 -2.814 5.358 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.211 -3.472 4.551 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.707 -1.044 3.813 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.504 -0.567 4.995 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.747 -1.672 4.468 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.274 -1.526 6.148 1.00 32.71 H new ATOM 998 N LYS A 63 13.004 -5.216 2.989 1.00 11.73 N ATOM 999 CA LYS A 63 12.655 -6.635 2.719 1.00 11.97 C ATOM 1000 C LYS A 63 11.655 -7.167 3.843 1.00 10.41 C ATOM 1001 O LYS A 63 11.959 -7.236 5.048 1.00 9.59 O ATOM 1002 CB LYS A 63 13.901 -7.538 2.633 1.00 13.73 C ATOM 1003 CG LYS A 63 13.599 -9.050 2.444 1.00 16.98 C ATOM 1004 CD LYS A 63 14.871 -9.821 2.224 1.00 20.19 C ATOM 1005 CE LYS A 63 14.752 -11.324 1.874 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.183 -12.006 3.092 1.00 25.97 N ATOM 0 H LYS A 63 14.009 -5.076 3.097 1.00 11.73 H new ATOM 0 HA LYS A 63 12.166 -6.677 1.746 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.521 -7.199 1.803 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.488 -7.410 3.542 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.081 -9.435 3.322 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.931 -9.189 1.594 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.424 -9.333 1.421 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.476 -9.734 3.127 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.104 -11.470 1.010 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.726 -11.740 1.616 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 14.671 -12.912 3.242 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.317 -11.398 3.925 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 13.167 -12.179 2.950 1.00 25.97 H new ATOM 1020 N GLU A 64 10.475 -7.592 3.320 1.00 10.04 N ATOM 1021 CA GLU A 64 9.355 -8.171 4.087 1.00 10.94 C ATOM 1022 C GLU A 64 8.911 -7.223 5.196 1.00 9.74 C ATOM 1023 O GLU A 64 8.520 -7.664 6.231 1.00 9.42 O ATOM 1024 CB GLU A 64 9.762 -9.603 4.735 1.00 18.31 C ATOM 1025 CG GLU A 64 10.167 -10.601 3.624 1.00 24.16 C ATOM 1026 CD GLU A 64 10.859 -11.814 4.232 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.642 -12.205 5.392 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.593 -12.523 3.499 1.00 31.72 O ATOM 0 H GLU A 64 10.277 -7.537 2.321 1.00 10.04 H new ATOM 0 HA GLU A 64 8.530 -8.323 3.391 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.588 -9.472 5.434 1.00 18.31 H new ATOM 0 HB3 GLU A 64 8.923 -10.003 5.305 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.283 -10.917 3.070 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.832 -10.113 2.912 1.00 24.16 H new ATOM 1035 N SER A 65 8.953 -5.914 4.957 1.00 6.85 N ATOM 1036 CA SER A 65 8.214 -4.959 5.728 1.00 6.90 C ATOM 1037 C SER A 65 6.692 -5.136 5.637 1.00 4.72 C ATOM 1038 O SER A 65 6.132 -5.603 4.677 1.00 3.91 O ATOM 1039 CB SER A 65 8.415 -3.581 5.111 1.00 7.28 C ATOM 1040 OG SER A 65 9.682 -3.038 5.614 1.00 10.56 O ATOM 0 H SER A 65 9.511 -5.498 4.212 1.00 6.85 H new ATOM 0 HA SER A 65 8.565 -5.084 6.752 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.435 -3.650 4.023 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.587 -2.922 5.373 1.00 7.28 H new ATOM 0 HG SER A 65 9.758 -2.095 5.359 1.00 10.56 H new ATOM 1046 N THR A 66 5.995 -4.710 6.706 1.00 4.48 N ATOM 1047 CA THR A 66 4.616 -4.894 6.894 1.00 3.80 C ATOM 1048 C THR A 66 3.903 -3.577 6.640 1.00 4.60 C ATOM 1049 O THR A 66 3.872 -2.667 7.483 1.00 5.33 O ATOM 1050 CB THR A 66 4.300 -5.165 8.441 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.040 -6.273 8.858 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.813 -5.584 8.673 1.00 3.40 C ATOM 0 H THR A 66 6.435 -4.208 7.477 1.00 4.48 H new ATOM 0 HA THR A 66 4.306 -5.709 6.240 1.00 3.80 H new ATOM 0 HB THR A 66 4.532 -4.244 8.976 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.858 -6.450 9.805 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.645 -5.757 9.736 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.153 -4.789 8.326 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.602 -6.499 8.119 1.00 3.40 H new ATOM 1060 N LEU A 67 3.362 -3.503 5.495 1.00 4.17 N ATOM 1061 CA LEU A 67 2.450 -2.471 5.132 1.00 3.85 C ATOM 1062 C LEU A 67 1.027 -2.690 5.711 1.00 3.80 C ATOM 1063 O LEU A 67 0.565 -3.831 5.931 1.00 5.54 O ATOM 1064 CB LEU A 67 2.458 -2.305 3.594 1.00 7.18 C ATOM 1065 CG LEU A 67 3.557 -1.353 3.058 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.946 -2.062 3.156 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.228 -0.832 1.702 1.00 11.66 C ATOM 0 H LEU A 67 3.539 -4.176 4.749 1.00 4.17 H new ATOM 0 HA LEU A 67 2.784 -1.537 5.583 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.589 -3.285 3.136 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.485 -1.932 3.276 1.00 7.18 H new ATOM 0 HG LEU A 67 3.608 -0.460 3.682 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.722 -1.395 2.780 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.155 -2.311 4.196 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.931 -2.975 2.560 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.024 -0.169 1.364 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.130 -1.665 1.006 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.289 -0.280 1.742 1.00 11.66 H new ATOM 1079 N HIS A 68 0.297 -1.588 6.035 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.993 -1.653 6.719 1.00 4.17 C ATOM 1081 C HIS A 68 -2.084 -0.982 5.847 1.00 5.32 C ATOM 1082 O HIS A 68 -2.044 0.217 5.519 1.00 7.70 O ATOM 1083 CB HIS A 68 -0.758 -1.012 8.134 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.217 -2.025 9.135 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.080 -1.988 9.601 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.755 -3.155 9.643 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.227 -3.090 10.421 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.170 -3.856 10.423 1.00 16.30 N ATOM 0 H HIS A 68 0.600 -0.637 5.823 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.368 -2.666 6.868 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.058 -0.181 8.044 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -1.696 -0.600 8.506 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.771 -3.477 9.469 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.118 -3.295 10.997 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.047 -4.757 10.886 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.078 -1.792 5.404 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.088 -1.388 4.503 1.00 3.97 C ATOM 1098 C LEU A 69 -5.387 -1.116 5.225 1.00 5.07 C ATOM 1099 O LEU A 69 -5.875 -2.002 5.980 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.274 -2.501 3.427 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.232 -2.230 2.306 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.026 -0.935 1.473 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.450 -3.372 1.324 1.00 9.96 C ATOM 0 H LEU A 69 -3.166 -2.765 5.696 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.788 -0.458 4.020 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.298 -2.713 2.991 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.600 -3.409 3.935 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.122 -2.092 2.920 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.792 -0.874 0.700 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.100 -0.066 2.127 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.041 -0.955 1.007 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.161 -3.062 0.558 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.502 -3.634 0.855 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.844 -4.239 1.855 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.031 0.054 5.045 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.366 0.433 5.516 1.00 6.26 C ATOM 1117 C VAL A 70 -8.132 1.034 4.315 1.00 9.22 C ATOM 1118 O VAL A 70 -7.699 0.861 3.183 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.397 1.373 6.758 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.249 0.440 7.958 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.239 2.363 6.633 1.00 8.54 C ATOM 0 H VAL A 70 -5.592 0.814 4.525 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.853 -0.469 5.886 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.308 1.963 6.855 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.261 1.025 8.878 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.075 -0.272 7.970 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -6.305 -0.100 7.884 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.239 3.033 7.492 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.296 1.817 6.599 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.355 2.945 5.719 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.266 1.742 4.527 1.00 12.71 N ATOM 1132 CA LEU A 71 -9.869 2.480 3.455 1.00 16.06 C ATOM 1133 C LEU A 71 -10.042 3.929 3.849 1.00 18.09 C ATOM 1134 O LEU A 71 -9.781 4.273 5.001 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.265 1.896 3.150 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.263 0.410 2.674 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.758 0.000 2.359 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.486 0.102 1.395 1.00 19.57 C ATOM 0 H LEU A 71 -9.754 1.802 5.421 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.223 2.409 2.580 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.880 1.975 4.046 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.740 2.508 2.383 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.778 -0.135 3.484 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.788 -1.037 2.023 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.362 0.107 3.260 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.155 0.647 1.577 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.561 -0.962 1.171 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.903 0.677 0.568 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.439 0.371 1.532 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.524 4.762 2.953 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.694 6.175 3.122 1.00 25.83 C ATOM 1152 C ARG A 72 -11.969 6.473 3.902 1.00 27.74 C ATOM 1153 O ARG A 72 -13.059 6.326 3.345 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.684 6.974 1.801 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.289 8.441 2.033 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.690 9.195 0.806 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.561 10.647 1.215 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.031 11.618 0.455 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.814 11.406 -0.830 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.817 12.774 1.036 1.00 35.02 N ATOM 0 H ARG A 72 -10.824 4.443 2.032 1.00 21.47 H new ATOM 0 HA ARG A 72 -9.824 6.509 3.687 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.986 6.514 1.102 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.671 6.930 1.341 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.171 8.984 2.371 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.562 8.476 2.845 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.719 8.781 0.532 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.337 9.093 -0.065 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.903 10.907 2.140 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.049 10.504 -1.245 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.411 12.144 -1.408 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.052 12.901 2.020 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.416 13.546 0.503 1.00 35.02 H new ATOM 1174 N LEU A 73 -11.850 6.828 5.187 1.00 28.93 N ATOM 1175 CA LEU A 73 -12.906 7.564 5.880 1.00 30.76 C ATOM 1176 C LEU A 73 -13.208 8.927 5.212 1.00 32.18 C ATOM 1177 O LEU A 73 -12.366 9.828 5.045 1.00 32.31 O ATOM 1178 CB LEU A 73 -12.529 7.807 7.348 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.625 8.466 8.258 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -14.750 7.470 8.459 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -13.149 8.995 9.575 1.00 29.11 C ATOM 0 H LEU A 73 -11.035 6.617 5.763 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.801 6.944 5.821 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -12.250 6.851 7.790 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -11.642 8.440 7.371 1.00 30.53 H new ATOM 0 HG LEU A 73 -13.962 9.356 7.726 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.520 7.914 9.090 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.180 7.207 7.493 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -14.360 6.573 8.939 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -13.989 9.427 10.119 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -12.718 8.182 10.159 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -12.393 9.762 9.407 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.490 9.104 4.818 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.733 10.335 4.054 1.00 35.33 C ATOM 1195 C ARG A 74 -14.788 11.626 4.887 1.00 36.22 C ATOM 1196 O ARG A 74 -14.633 12.713 4.363 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.937 10.152 3.114 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.652 8.977 2.126 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.689 9.222 0.992 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.473 7.924 0.351 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.854 7.737 -0.849 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.404 8.791 -1.600 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.609 6.508 -1.291 1.00 41.93 N ATOM 0 H ARG A 74 -15.284 8.488 4.991 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.846 10.494 3.441 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.836 9.944 3.694 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.122 11.072 2.559 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.275 8.136 2.708 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.603 8.666 1.695 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.097 9.943 0.284 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.750 9.635 1.361 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.812 7.095 0.840 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.529 9.746 -1.265 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.944 8.620 -2.494 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.884 5.701 -0.732 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.146 6.372 -2.189 1.00 41.93 H new ATOM 1217 N GLY A 75 -15.050 11.572 6.236 1.00 36.31 N ATOM 1218 CA GLY A 75 -14.723 12.579 7.257 1.00 36.07 C ATOM 1219 C GLY A 75 -13.356 13.138 7.149 1.00 36.16 C ATOM 1220 O GLY A 75 -13.209 14.330 7.071 1.00 36.26 O ATOM 0 H GLY A 75 -15.525 10.767 6.644 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -15.443 13.395 7.189 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -14.842 12.131 8.243 1.00 36.07 H new ATOM 1224 N GLY A 76 -12.317 12.307 7.167 1.00 36.05 N ATOM 1225 CA GLY A 76 -11.004 12.859 6.899 1.00 36.19 C ATOM 1226 C GLY A 76 -10.009 11.753 6.870 1.00 36.20 C ATOM 1227 O GLY A 76 -10.119 10.732 7.648 1.00 0.00 O ATOM 1228 OXT GLY A 76 -9.149 11.822 6.011 1.00 0.00 O ATOM 0 H GLY A 76 -12.355 11.305 7.354 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -11.006 13.389 5.946 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -10.737 13.585 7.667 1.00 36.19 H new TER 1232 GLY A 76