USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=15 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 7 THR OG1 : rot 180:sc= 0.381 USER MOD Set 1.2: A 9 THR OG1 : rot 170:sc= 0.0166 USER MOD Single : A 1 MET CE :methyl 171:sc= 0 (180deg=-0.216) USER MOD Single : A 1 MET N :NH3+ 170:sc= 2.14 (180deg=1.93) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= 1.17 (180deg=0.589) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.585 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= -0.0261 X(o=-0.026,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 149:sc= 1.29 (180deg=1.05) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0314 X(o=-0.031,f=-0.41) USER MOD Single : A 41 GLN : amide:sc= 0.678 K(o=0.68,f=-3.2!) 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=-0.41) USER MOD Single : A 55 THR OG1 : rot -80:sc= 1 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 133:sc= 0.161 USER MOD Single : A 60 ASN : amide:sc= -0.0168 X(o=-0.017,f=-0.017) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 60:sc= 1.23 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.486 2.956 -2.768 1.00 9.67 N ATOM 2 CA MET A 1 -13.309 3.404 -1.369 1.00 10.38 C ATOM 3 C MET A 1 -11.902 3.879 -1.254 1.00 9.62 C ATOM 4 O MET A 1 -11.065 3.553 -2.095 1.00 9.62 O ATOM 5 CB MET A 1 -13.672 2.167 -0.531 1.00 13.77 C ATOM 6 CG MET A 1 -12.767 0.933 -0.542 1.00 16.29 C ATOM 7 SD MET A 1 -11.417 0.898 0.675 1.00 17.17 S ATOM 8 CE MET A 1 -11.292 -0.893 0.405 1.00 16.11 C ATOM 0 H1 MET A 1 -14.395 2.459 -2.861 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.476 3.781 -3.401 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.711 2.312 -3.027 1.00 9.67 H new ATOM 0 HA MET A 1 -13.929 4.234 -1.029 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.759 2.494 0.505 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.663 1.843 -0.847 1.00 13.77 H new ATOM 0 HG2 MET A 1 -13.390 0.053 -0.384 1.00 16.29 H new ATOM 0 HG3 MET A 1 -12.331 0.840 -1.537 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.404 -1.276 0.909 1.00 16.11 H new ATOM 0 HE2 MET A 1 -12.178 -1.384 0.808 1.00 16.11 H new ATOM 0 HE3 MET A 1 -11.219 -1.096 -0.663 1.00 16.11 H new ATOM 20 N GLN A 2 -11.604 4.680 -0.215 1.00 9.27 N ATOM 21 CA GLN A 2 -10.301 5.247 -0.052 1.00 9.07 C ATOM 22 C GLN A 2 -9.447 4.665 1.021 1.00 8.72 C ATOM 23 O GLN A 2 -9.919 4.399 2.125 1.00 8.22 O ATOM 24 CB GLN A 2 -10.441 6.774 0.076 1.00 14.46 C ATOM 25 CG GLN A 2 -10.717 7.391 -1.296 1.00 17.01 C ATOM 26 CD GLN A 2 -11.001 8.885 -1.260 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.264 9.478 -0.214 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.786 9.549 -2.427 1.00 19.49 N ATOM 0 H GLN A 2 -12.269 4.936 0.515 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.743 4.980 -0.949 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -11.252 7.017 0.763 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.529 7.197 0.497 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.858 7.211 -1.943 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.568 6.881 -1.747 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -10.570 9.029 -3.277 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.841 10.567 -2.452 1.00 19.49 H new ATOM 37 N ILE A 3 -8.144 4.515 0.722 1.00 5.87 N ATOM 38 CA ILE A 3 -7.055 4.176 1.585 1.00 5.07 C ATOM 39 C ILE A 3 -5.988 5.213 1.663 1.00 4.01 C ATOM 40 O ILE A 3 -5.563 5.880 0.721 1.00 4.61 O ATOM 41 CB ILE A 3 -6.434 2.833 1.336 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.787 2.601 -0.040 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.496 1.740 1.545 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.184 1.206 -0.197 1.00 10.83 C ATOM 0 H ILE A 3 -7.820 4.647 -0.236 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.553 4.125 2.553 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.611 2.792 2.050 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.536 2.755 -0.817 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.007 3.346 -0.197 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.051 0.761 1.366 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.870 1.787 2.568 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.321 1.897 0.850 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.745 1.109 -1.190 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.412 1.056 0.558 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.965 0.456 -0.071 1.00 10.83 H new ATOM 56 N PHE A 4 -5.403 5.370 2.864 1.00 4.55 N ATOM 57 CA PHE A 4 -4.370 6.315 3.155 1.00 4.68 C ATOM 58 C PHE A 4 -3.084 5.569 3.254 1.00 5.30 C ATOM 59 O PHE A 4 -2.945 4.651 4.061 1.00 5.58 O ATOM 60 CB PHE A 4 -4.632 7.115 4.442 1.00 4.83 C ATOM 61 CG PHE A 4 -6.019 7.658 4.466 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.513 8.478 3.479 1.00 6.69 C ATOM 63 CD2 PHE A 4 -6.822 7.311 5.527 1.00 8.34 C ATOM 64 CE1 PHE A 4 -7.831 8.865 3.543 1.00 9.10 C ATOM 65 CE2 PHE A 4 -8.110 7.782 5.625 1.00 10.61 C ATOM 66 CZ PHE A 4 -8.591 8.645 4.668 1.00 8.90 C ATOM 0 H PHE A 4 -5.665 4.808 3.674 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.336 7.051 2.352 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.474 6.475 5.310 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.917 7.934 4.516 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.879 8.811 2.670 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -6.435 6.658 6.295 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -8.280 9.353 2.690 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -8.740 7.477 6.448 1.00 10.61 H new ATOM 0 HZ PHE A 4 -9.543 9.138 4.797 1.00 8.90 H new ATOM 76 N VAL A 5 -2.028 5.944 2.510 1.00 4.44 N ATOM 77 CA VAL A 5 -0.794 5.221 2.518 1.00 3.87 C ATOM 78 C VAL A 5 0.243 6.187 2.975 1.00 4.93 C ATOM 79 O VAL A 5 0.700 7.148 2.357 1.00 6.84 O ATOM 80 CB VAL A 5 -0.545 4.474 1.241 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.632 3.494 1.377 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.805 3.696 0.827 1.00 9.13 C ATOM 0 H VAL A 5 -2.030 6.758 1.896 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.793 4.385 3.218 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.294 5.210 0.477 1.00 2.99 H new ATOM 0 HG11 VAL A 5 0.782 2.972 0.432 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.537 4.045 1.634 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.413 2.769 2.161 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.612 3.158 -0.101 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -2.068 2.985 1.611 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.630 4.393 0.678 1.00 9.13 H new ATOM 92 N LYS A 6 0.713 5.920 4.206 1.00 6.04 N ATOM 93 CA LYS A 6 1.504 6.922 4.849 1.00 6.12 C ATOM 94 C LYS A 6 2.869 6.378 5.094 1.00 6.57 C ATOM 95 O LYS A 6 3.131 5.291 5.608 1.00 5.76 O ATOM 96 CB LYS A 6 0.830 7.180 6.207 1.00 7.45 C ATOM 97 CG LYS A 6 1.279 8.535 6.756 1.00 11.12 C ATOM 98 CD LYS A 6 0.393 9.206 7.807 1.00 14.54 C ATOM 99 CE LYS A 6 0.013 8.228 8.921 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.785 8.758 10.049 1.00 20.55 N ATOM 0 H LYS A 6 0.558 5.060 4.733 1.00 6.04 H new ATOM 0 HA LYS A 6 1.580 7.827 4.247 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.254 7.163 6.095 1.00 7.45 H new ATOM 0 HB3 LYS A 6 1.090 6.388 6.909 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.273 8.410 7.186 1.00 11.12 H new ATOM 0 HG3 LYS A 6 1.379 9.221 5.915 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.916 10.061 8.234 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.511 9.589 7.333 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.543 7.405 8.472 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.932 7.807 9.327 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.973 7.995 10.730 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.257 9.520 10.520 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.687 9.132 9.691 1.00 20.55 H new ATOM 114 N THR A 7 3.871 7.243 4.853 1.00 7.41 N ATOM 115 CA THR A 7 5.209 7.065 5.324 1.00 7.48 C ATOM 116 C THR A 7 5.448 7.272 6.780 1.00 8.75 C ATOM 117 O THR A 7 4.550 7.681 7.515 1.00 8.58 O ATOM 118 CB THR A 7 6.139 7.958 4.557 1.00 9.61 C ATOM 119 OG1 THR A 7 5.665 9.282 4.366 1.00 11.78 O ATOM 120 CG2 THR A 7 6.568 7.359 3.206 1.00 9.17 C ATOM 0 H THR A 7 3.744 8.097 4.310 1.00 7.41 H new ATOM 0 HA THR A 7 5.401 6.005 5.156 1.00 7.48 H new ATOM 0 HB THR A 7 7.013 8.025 5.206 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.328 9.797 3.861 1.00 11.78 H new ATOM 0 HG21 THR A 7 7.240 8.051 2.698 1.00 9.17 H new ATOM 0 HG22 THR A 7 7.081 6.412 3.374 1.00 9.17 H new ATOM 0 HG23 THR A 7 5.687 7.189 2.587 1.00 9.17 H new ATOM 128 N LEU A 8 6.703 7.128 7.242 1.00 9.84 N ATOM 129 CA LEU A 8 7.198 6.899 8.564 1.00 14.15 C ATOM 130 C LEU A 8 7.144 8.154 9.364 1.00 17.37 C ATOM 131 O LEU A 8 6.792 8.197 10.542 1.00 17.01 O ATOM 132 CB LEU A 8 8.627 6.337 8.654 1.00 16.63 C ATOM 133 CG LEU A 8 9.113 6.154 10.102 1.00 18.88 C ATOM 134 CD1 LEU A 8 8.254 5.094 10.812 1.00 18.59 C ATOM 135 CD2 LEU A 8 10.542 5.626 9.892 1.00 19.31 C ATOM 0 H LEU A 8 7.481 7.181 6.585 1.00 9.84 H new ATOM 0 HA LEU A 8 6.537 6.129 8.961 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.667 5.377 8.140 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.308 7.007 8.130 1.00 16.63 H new ATOM 0 HG LEU A 8 9.059 7.057 10.711 1.00 18.88 H new ATOM 0 HD11 LEU A 8 8.604 4.969 11.837 1.00 18.59 H new ATOM 0 HD12 LEU A 8 7.213 5.416 10.820 1.00 18.59 H new ATOM 0 HD13 LEU A 8 8.336 4.145 10.283 1.00 18.59 H new ATOM 0 HD21 LEU A 8 11.011 5.450 10.860 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.506 4.692 9.331 1.00 19.31 H new ATOM 0 HD23 LEU A 8 11.123 6.361 9.335 1.00 19.31 H new ATOM 147 N THR A 9 7.496 9.232 8.640 1.00 18.33 N ATOM 148 CA THR A 9 7.532 10.636 8.905 1.00 19.24 C ATOM 149 C THR A 9 6.112 11.087 8.914 1.00 19.48 C ATOM 150 O THR A 9 5.656 11.698 9.879 1.00 23.14 O ATOM 151 CB THR A 9 8.331 11.373 7.871 1.00 18.97 C ATOM 152 OG1 THR A 9 8.112 11.054 6.505 1.00 20.24 O ATOM 153 CG2 THR A 9 9.845 11.128 7.995 1.00 19.70 C ATOM 0 H THR A 9 7.816 9.075 7.684 1.00 18.33 H new ATOM 0 HA THR A 9 8.021 10.843 9.857 1.00 19.24 H new ATOM 0 HB THR A 9 7.988 12.383 8.093 1.00 18.97 H new ATOM 0 HG1 THR A 9 8.570 11.710 5.938 1.00 20.24 H new ATOM 0 HG21 THR A 9 10.369 11.688 7.220 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.188 11.458 8.976 1.00 19.70 H new ATOM 0 HG23 THR A 9 10.052 10.064 7.877 1.00 19.70 H new ATOM 161 N GLY A 10 5.452 10.804 7.777 1.00 19.43 N ATOM 162 CA GLY A 10 4.045 11.040 7.681 1.00 18.74 C ATOM 163 C GLY A 10 3.602 11.702 6.422 1.00 17.62 C ATOM 164 O GLY A 10 2.730 12.568 6.475 1.00 19.74 O ATOM 0 H GLY A 10 5.883 10.418 6.937 1.00 19.43 H new ATOM 0 HA2 GLY A 10 3.525 10.087 7.775 1.00 18.74 H new ATOM 0 HA3 GLY A 10 3.737 11.656 8.526 1.00 18.74 H new ATOM 168 N LYS A 11 4.271 11.493 5.274 1.00 13.56 N ATOM 169 CA LYS A 11 3.752 11.909 4.008 1.00 11.91 C ATOM 170 C LYS A 11 2.731 10.932 3.536 1.00 10.18 C ATOM 171 O LYS A 11 2.990 9.784 3.178 1.00 9.10 O ATOM 172 CB LYS A 11 4.774 12.262 2.914 1.00 13.43 C ATOM 173 CG LYS A 11 4.165 13.008 1.726 1.00 16.69 C ATOM 174 CD LYS A 11 5.193 13.550 0.730 1.00 17.92 C ATOM 175 CE LYS A 11 4.525 14.277 -0.438 1.00 20.81 C ATOM 176 NZ LYS A 11 3.775 13.254 -1.201 1.00 21.93 N ATOM 0 H LYS A 11 5.179 11.032 5.223 1.00 13.56 H new ATOM 0 HA LYS A 11 3.290 12.877 4.201 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.564 12.873 3.350 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.242 11.345 2.556 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.485 12.337 1.200 1.00 16.69 H new ATOM 0 HG3 LYS A 11 3.567 13.838 2.101 1.00 16.69 H new ATOM 0 HD2 LYS A 11 5.871 14.232 1.243 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.798 12.727 0.348 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.856 15.058 -0.076 1.00 20.81 H new ATOM 0 HE3 LYS A 11 5.270 14.762 -1.069 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 3.560 13.618 -2.151 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 4.350 12.391 -1.283 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 2.888 13.033 -0.706 1.00 21.93 H new ATOM 190 N THR A 12 1.451 11.343 3.532 1.00 9.63 N ATOM 191 CA THR A 12 0.297 10.569 3.194 1.00 9.85 C ATOM 192 C THR A 12 -0.121 10.750 1.775 1.00 11.66 C ATOM 193 O THR A 12 -0.404 11.857 1.320 1.00 12.33 O ATOM 194 CB THR A 12 -0.921 10.726 4.056 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.606 10.897 5.430 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.675 9.386 4.084 1.00 9.63 C ATOM 0 H THR A 12 1.204 12.299 3.787 1.00 9.63 H new ATOM 0 HA THR A 12 0.671 9.562 3.379 1.00 9.85 H new ATOM 0 HB THR A 12 -1.462 11.579 3.646 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.434 10.996 5.945 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.564 9.482 4.707 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.969 9.113 3.071 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.026 8.612 4.494 1.00 9.63 H new ATOM 204 N ILE A 13 -0.268 9.649 1.018 1.00 10.42 N ATOM 205 CA ILE A 13 -0.937 9.662 -0.246 1.00 11.84 C ATOM 206 C ILE A 13 -2.232 8.939 -0.096 1.00 10.55 C ATOM 207 O ILE A 13 -2.396 7.945 0.610 1.00 11.92 O ATOM 208 CB ILE A 13 -0.014 9.309 -1.374 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.746 7.988 -1.167 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.972 10.458 -1.641 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.501 7.545 -2.419 1.00 16.46 C ATOM 0 H ILE A 13 0.085 8.731 1.289 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.231 10.662 -0.564 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.650 9.158 -2.246 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.451 8.103 -0.343 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.041 7.209 -0.877 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.635 10.185 -2.462 1.00 17.08 H new ATOM 0 HG22 ILE A 13 0.418 11.359 -1.905 1.00 17.08 H new ATOM 0 HG23 ILE A 13 1.563 10.646 -0.745 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.020 6.608 -2.218 1.00 16.46 H new ATOM 0 HD12 ILE A 13 0.796 7.401 -3.237 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.227 8.310 -2.696 1.00 16.46 H new ATOM 223 N THR A 14 -3.222 9.298 -0.932 1.00 9.39 N ATOM 224 CA THR A 14 -4.523 8.720 -0.798 1.00 9.63 C ATOM 225 C THR A 14 -4.935 8.052 -2.065 1.00 11.20 C ATOM 226 O THR A 14 -5.023 8.719 -3.094 1.00 11.63 O ATOM 227 CB THR A 14 -5.595 9.713 -0.457 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.273 10.372 0.759 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.989 9.092 -0.270 1.00 11.66 C ATOM 0 H THR A 14 -3.126 9.976 -1.688 1.00 9.39 H new ATOM 0 HA THR A 14 -4.430 8.011 0.025 1.00 9.63 H new ATOM 0 HB THR A 14 -5.634 10.394 -1.307 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.975 11.020 0.976 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.707 9.875 -0.026 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.293 8.596 -1.192 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.957 8.364 0.540 1.00 11.66 H new ATOM 237 N LEU A 15 -5.324 6.765 -2.084 1.00 8.29 N ATOM 238 CA LEU A 15 -5.744 6.056 -3.253 1.00 9.03 C ATOM 239 C LEU A 15 -7.132 5.516 -3.263 1.00 8.59 C ATOM 240 O LEU A 15 -7.649 5.152 -2.207 1.00 7.79 O ATOM 241 CB LEU A 15 -4.905 4.767 -3.290 1.00 11.08 C ATOM 242 CG LEU A 15 -3.378 4.934 -3.230 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.754 3.535 -3.091 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.763 5.898 -4.258 1.00 15.88 C ATOM 0 H LEU A 15 -5.347 6.190 -1.242 1.00 8.29 H new ATOM 0 HA LEU A 15 -5.648 6.781 -4.062 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -5.211 4.138 -2.454 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -5.152 4.226 -4.204 1.00 11.08 H new ATOM 0 HG LEU A 15 -3.107 5.499 -2.338 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.669 3.624 -3.046 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -3.118 3.063 -2.178 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -3.033 2.925 -3.950 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.682 5.935 -4.121 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.989 5.548 -5.265 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.181 6.895 -4.118 1.00 15.88 H new ATOM 256 N GLU A 16 -7.825 5.514 -4.416 1.00 11.04 N ATOM 257 CA GLU A 16 -9.166 5.053 -4.607 1.00 11.50 C ATOM 258 C GLU A 16 -9.212 3.695 -5.219 1.00 10.13 C ATOM 259 O GLU A 16 -8.839 3.525 -6.378 1.00 9.83 O ATOM 260 CB GLU A 16 -9.925 6.018 -5.533 1.00 17.22 C ATOM 261 CG GLU A 16 -11.365 5.694 -5.936 1.00 23.33 C ATOM 262 CD GLU A 16 -12.331 6.142 -4.849 1.00 26.99 C ATOM 263 OE1 GLU A 16 -12.377 7.344 -4.472 1.00 28.86 O ATOM 264 OE2 GLU A 16 -13.187 5.299 -4.468 1.00 28.90 O ATOM 0 H GLU A 16 -7.414 5.862 -5.282 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.629 5.010 -3.621 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -9.932 6.996 -5.052 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.343 6.118 -6.449 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -11.608 6.191 -6.875 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -11.470 4.622 -6.106 1.00 23.33 H new ATOM 271 N VAL A 17 -9.465 2.677 -4.377 1.00 8.99 N ATOM 272 CA VAL A 17 -9.339 1.255 -4.470 1.00 8.85 C ATOM 273 C VAL A 17 -10.697 0.656 -4.341 1.00 8.04 C ATOM 274 O VAL A 17 -11.641 1.242 -3.814 1.00 8.99 O ATOM 275 CB VAL A 17 -8.410 0.658 -3.456 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.910 0.839 -3.746 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.662 1.163 -2.026 1.00 10.54 C ATOM 0 H VAL A 17 -9.829 2.909 -3.453 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.894 1.028 -5.439 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.650 -0.402 -3.538 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -6.327 0.371 -2.953 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.665 0.372 -4.700 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.674 1.902 -3.791 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.955 0.691 -1.344 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.530 2.245 -1.994 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.679 0.912 -1.726 1.00 10.54 H new ATOM 287 N GLU A 18 -10.805 -0.632 -4.713 1.00 7.29 N ATOM 288 CA GLU A 18 -11.910 -1.446 -4.314 1.00 7.08 C ATOM 289 C GLU A 18 -11.566 -2.553 -3.378 1.00 6.45 C ATOM 290 O GLU A 18 -10.397 -2.908 -3.239 1.00 5.28 O ATOM 291 CB GLU A 18 -12.741 -1.802 -5.558 1.00 10.28 C ATOM 292 CG GLU A 18 -13.904 -0.825 -5.739 1.00 12.65 C ATOM 293 CD GLU A 18 -14.805 -1.428 -6.807 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.300 -1.739 -7.919 1.00 18.17 O ATOM 295 OE2 GLU A 18 -16.019 -1.596 -6.516 1.00 14.33 O ATOM 0 H GLU A 18 -10.120 -1.113 -5.296 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.568 -0.872 -3.662 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -12.104 -1.783 -6.443 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -13.126 -2.817 -5.464 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -14.447 -0.689 -4.804 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -13.543 0.157 -6.044 1.00 12.65 H new ATOM 302 N PRO A 19 -12.461 -3.310 -2.817 1.00 7.24 N ATOM 303 CA PRO A 19 -12.128 -4.363 -1.902 1.00 7.07 C ATOM 304 C PRO A 19 -11.542 -5.553 -2.581 1.00 6.65 C ATOM 305 O PRO A 19 -10.923 -6.361 -1.891 1.00 6.37 O ATOM 306 CB PRO A 19 -13.378 -4.726 -1.103 1.00 7.61 C ATOM 307 CG PRO A 19 -14.237 -3.455 -1.199 1.00 8.16 C ATOM 308 CD PRO A 19 -13.875 -3.020 -2.628 1.00 7.49 C ATOM 0 HA PRO A 19 -11.350 -4.006 -1.227 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.889 -5.591 -1.526 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.138 -4.972 -0.069 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.301 -3.657 -1.078 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.968 -2.709 -0.452 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.480 -3.557 -3.359 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -14.073 -1.957 -2.769 1.00 7.49 H new ATOM 316 N SER A 20 -11.660 -5.636 -3.918 1.00 6.80 N ATOM 317 CA SER A 20 -11.079 -6.725 -4.640 1.00 6.28 C ATOM 318 C SER A 20 -9.734 -6.344 -5.157 1.00 8.45 C ATOM 319 O SER A 20 -9.074 -7.172 -5.784 1.00 7.26 O ATOM 320 CB SER A 20 -11.963 -7.145 -5.826 1.00 8.57 C ATOM 321 OG SER A 20 -13.309 -7.241 -5.386 1.00 11.13 O ATOM 0 H SER A 20 -12.153 -4.955 -4.495 1.00 6.80 H new ATOM 0 HA SER A 20 -10.990 -7.563 -3.949 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.881 -6.417 -6.633 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.628 -8.102 -6.225 1.00 8.57 H new ATOM 0 HG SER A 20 -13.880 -7.507 -6.137 1.00 11.13 H new ATOM 327 N ASP A 21 -9.162 -5.146 -4.944 1.00 7.50 N ATOM 328 CA ASP A 21 -7.933 -4.823 -5.600 1.00 7.70 C ATOM 329 C ASP A 21 -6.784 -5.330 -4.798 1.00 7.08 C ATOM 330 O ASP A 21 -6.836 -5.376 -3.570 1.00 8.11 O ATOM 331 CB ASP A 21 -7.956 -3.286 -5.593 1.00 11.00 C ATOM 332 CG ASP A 21 -9.008 -2.747 -6.552 1.00 15.32 C ATOM 333 OD1 ASP A 21 -9.875 -3.442 -7.147 1.00 18.03 O ATOM 334 OD2 ASP A 21 -8.941 -1.498 -6.702 1.00 14.36 O ATOM 0 H ASP A 21 -9.537 -4.419 -4.335 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.830 -5.254 -6.596 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -8.162 -2.927 -4.584 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.975 -2.904 -5.873 1.00 11.00 H new ATOM 339 N THR A 22 -5.638 -5.651 -5.424 1.00 5.37 N ATOM 340 CA THR A 22 -4.582 -6.484 -4.938 1.00 6.01 C ATOM 341 C THR A 22 -3.493 -5.598 -4.442 1.00 8.01 C ATOM 342 O THR A 22 -3.338 -4.419 -4.754 1.00 8.11 O ATOM 343 CB THR A 22 -3.963 -7.505 -5.847 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.412 -6.965 -7.039 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.068 -8.520 -6.181 1.00 9.65 C ATOM 0 H THR A 22 -5.434 -5.293 -6.357 1.00 5.37 H new ATOM 0 HA THR A 22 -5.080 -7.095 -4.185 1.00 6.01 H new ATOM 0 HB THR A 22 -3.117 -7.961 -5.333 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.027 -7.687 -7.578 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.668 -9.288 -6.843 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.426 -8.984 -5.262 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.894 -8.009 -6.675 1.00 9.65 H new ATOM 353 N ILE A 23 -2.637 -6.208 -3.602 1.00 8.32 N ATOM 354 CA ILE A 23 -1.592 -5.506 -2.924 1.00 9.92 C ATOM 355 C ILE A 23 -0.631 -4.988 -3.938 1.00 10.01 C ATOM 356 O ILE A 23 -0.199 -3.837 -3.968 1.00 8.71 O ATOM 357 CB ILE A 23 -0.881 -6.334 -1.895 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.837 -6.872 -0.817 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.261 -5.556 -1.219 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.834 -5.866 -0.244 1.00 12.30 C ATOM 0 H ILE A 23 -2.671 -7.205 -3.390 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.050 -4.686 -2.371 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.459 -7.180 -2.438 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.396 -7.707 -1.239 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.240 -7.270 0.004 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.749 -6.193 -0.481 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.988 -5.250 -1.971 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.143 -4.673 -0.725 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.455 -6.356 0.506 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.293 -5.040 0.217 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.466 -5.484 -1.045 1.00 12.30 H new ATOM 372 N GLU A 24 -0.338 -5.800 -4.969 1.00 9.54 N ATOM 373 CA GLU A 24 0.351 -5.492 -6.183 1.00 11.81 C ATOM 374 C GLU A 24 -0.203 -4.386 -7.014 1.00 11.14 C ATOM 375 O GLU A 24 0.477 -3.548 -7.605 1.00 10.62 O ATOM 376 CB GLU A 24 0.567 -6.792 -6.976 1.00 19.24 C ATOM 377 CG GLU A 24 1.591 -6.678 -8.107 1.00 27.76 C ATOM 378 CD GLU A 24 1.538 -7.963 -8.920 1.00 32.92 C ATOM 379 OE1 GLU A 24 2.030 -8.963 -8.333 1.00 36.51 O ATOM 380 OE2 GLU A 24 1.134 -7.917 -10.112 1.00 34.80 O ATOM 0 H GLU A 24 -0.617 -6.781 -4.946 1.00 9.54 H new ATOM 0 HA GLU A 24 1.308 -5.065 -5.883 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.889 -7.574 -6.288 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.387 -7.110 -7.396 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.367 -5.818 -8.738 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.591 -6.524 -7.702 1.00 27.76 H new ATOM 387 N ASN A 25 -1.526 -4.166 -7.114 1.00 9.43 N ATOM 388 CA ASN A 25 -2.129 -2.996 -7.673 1.00 10.96 C ATOM 389 C ASN A 25 -1.983 -1.801 -6.795 1.00 9.68 C ATOM 390 O ASN A 25 -2.008 -0.696 -7.335 1.00 9.33 O ATOM 391 CB ASN A 25 -3.625 -3.344 -7.751 1.00 16.78 C ATOM 392 CG ASN A 25 -4.281 -2.428 -8.775 1.00 22.31 C ATOM 393 OD1 ASN A 25 -5.225 -1.700 -8.474 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.834 -2.489 -10.058 1.00 24.70 N ATOM 0 H ASN A 25 -2.214 -4.844 -6.786 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.664 -2.747 -8.627 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.757 -4.388 -8.037 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.094 -3.219 -6.775 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.283 -1.927 -10.782 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.050 -3.096 -10.297 1.00 24.70 H new ATOM 401 N VAL A 26 -1.947 -1.946 -5.458 1.00 6.52 N ATOM 402 CA VAL A 26 -1.871 -0.797 -4.610 1.00 5.53 C ATOM 403 C VAL A 26 -0.520 -0.203 -4.813 1.00 4.42 C ATOM 404 O VAL A 26 -0.408 0.995 -5.067 1.00 3.40 O ATOM 405 CB VAL A 26 -2.200 -1.238 -3.214 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.880 -0.213 -2.113 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.730 -1.397 -3.194 1.00 8.12 C ATOM 0 H VAL A 26 -1.970 -2.842 -4.971 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.588 -0.008 -4.837 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.610 -2.130 -3.004 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.153 -0.625 -1.142 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.814 0.012 -2.124 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.446 0.701 -2.291 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.049 -1.719 -2.203 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.198 -0.442 -3.434 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.028 -2.143 -3.931 1.00 8.12 H new ATOM 417 N LYS A 27 0.517 -1.058 -4.859 1.00 2.64 N ATOM 418 CA LYS A 27 1.874 -0.711 -5.146 1.00 4.14 C ATOM 419 C LYS A 27 2.048 -0.053 -6.472 1.00 5.58 C ATOM 420 O LYS A 27 2.926 0.785 -6.671 1.00 4.11 O ATOM 421 CB LYS A 27 2.679 -2.021 -5.107 1.00 3.97 C ATOM 422 CG LYS A 27 2.815 -2.536 -3.673 1.00 7.45 C ATOM 423 CD LYS A 27 3.902 -3.602 -3.514 1.00 9.02 C ATOM 424 CE LYS A 27 3.650 -5.003 -4.073 1.00 12.90 C ATOM 425 NZ LYS A 27 4.821 -5.904 -3.999 1.00 15.47 N ATOM 0 H LYS A 27 0.399 -2.056 -4.684 1.00 2.64 H new ATOM 0 HA LYS A 27 2.217 0.015 -4.409 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.186 -2.774 -5.723 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.668 -1.857 -5.534 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.038 -1.698 -3.013 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.860 -2.950 -3.351 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.810 -3.219 -3.981 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.110 -3.705 -2.449 1.00 9.02 H new ATOM 0 HE2 LYS A 27 2.822 -5.456 -3.528 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.337 -4.916 -5.114 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.497 -6.885 -3.880 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.375 -5.826 -4.876 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.415 -5.635 -3.189 1.00 15.47 H new ATOM 439 N ALA A 28 1.281 -0.457 -7.500 1.00 6.61 N ATOM 440 CA ALA A 28 1.308 0.166 -8.787 1.00 7.74 C ATOM 441 C ALA A 28 1.040 1.631 -8.809 1.00 9.17 C ATOM 442 O ALA A 28 1.690 2.363 -9.554 1.00 11.45 O ATOM 443 CB ALA A 28 0.364 -0.541 -9.775 1.00 7.68 C ATOM 0 H ALA A 28 0.626 -1.236 -7.435 1.00 6.61 H new ATOM 0 HA ALA A 28 2.347 0.053 -9.098 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.410 -0.041 -10.743 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.669 -1.581 -9.889 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.657 -0.502 -9.394 1.00 7.68 H new ATOM 449 N LYS A 29 0.061 2.155 -8.050 1.00 8.96 N ATOM 450 CA LYS A 29 -0.401 3.506 -7.961 1.00 7.90 C ATOM 451 C LYS A 29 0.526 4.386 -7.197 1.00 6.92 C ATOM 452 O LYS A 29 0.705 5.570 -7.479 1.00 6.87 O ATOM 453 CB LYS A 29 -1.862 3.451 -7.481 1.00 10.28 C ATOM 454 CG LYS A 29 -2.842 2.743 -8.419 1.00 14.94 C ATOM 455 CD LYS A 29 -3.053 3.383 -9.792 1.00 19.69 C ATOM 456 CE LYS A 29 -4.196 2.691 -10.539 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.212 3.220 -11.921 1.00 24.98 N ATOM 0 H LYS A 29 -0.470 1.552 -7.422 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.396 4.001 -8.932 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.889 2.951 -6.513 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.212 4.471 -7.323 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.494 1.721 -8.568 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -3.809 2.681 -7.919 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.277 4.443 -9.674 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.135 3.314 -10.376 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.051 1.611 -10.544 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.148 2.883 -10.044 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -4.980 2.768 -12.457 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.365 4.248 -11.897 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -3.302 3.016 -12.381 1.00 24.98 H new ATOM 471 N ILE A 30 1.195 3.768 -6.207 1.00 4.57 N ATOM 472 CA ILE A 30 2.224 4.346 -5.401 1.00 5.58 C ATOM 473 C ILE A 30 3.406 4.787 -6.193 1.00 7.26 C ATOM 474 O ILE A 30 3.944 5.891 -6.120 1.00 9.46 O ATOM 475 CB ILE A 30 2.573 3.513 -4.203 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.294 3.303 -3.376 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.689 4.119 -3.336 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.450 2.288 -2.245 1.00 2.00 C ATOM 0 H ILE A 30 1.003 2.799 -5.954 1.00 4.57 H new ATOM 0 HA ILE A 30 1.801 5.263 -4.990 1.00 5.58 H new ATOM 0 HB ILE A 30 2.969 2.562 -4.558 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.985 4.259 -2.953 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.494 2.974 -4.039 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.888 3.463 -2.489 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.595 4.227 -3.932 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.376 5.097 -2.972 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.506 2.194 -1.707 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.728 1.320 -2.661 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.227 2.625 -1.558 1.00 2.00 H new ATOM 490 N GLN A 31 3.859 3.870 -7.067 1.00 7.06 N ATOM 491 CA GLN A 31 4.786 4.149 -8.119 1.00 8.67 C ATOM 492 C GLN A 31 4.452 5.276 -9.035 1.00 10.90 C ATOM 493 O GLN A 31 5.435 5.937 -9.367 1.00 9.63 O ATOM 494 CB GLN A 31 4.968 2.887 -8.979 1.00 9.12 C ATOM 495 CG GLN A 31 5.971 3.098 -10.115 1.00 10.76 C ATOM 496 CD GLN A 31 6.202 1.852 -10.959 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.318 1.343 -11.047 1.00 14.48 O ATOM 498 NE2 GLN A 31 5.094 1.365 -11.580 1.00 14.76 N ATOM 0 H GLN A 31 3.567 2.893 -7.039 1.00 7.06 H new ATOM 0 HA GLN A 31 5.689 4.460 -7.594 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.305 2.065 -8.347 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.005 2.593 -9.397 1.00 9.12 H new ATOM 0 HG2 GLN A 31 5.615 3.903 -10.759 1.00 10.76 H new ATOM 0 HG3 GLN A 31 6.922 3.424 -9.694 1.00 10.76 H new ATOM 0 HE21 GLN A 31 4.197 1.836 -11.465 1.00 14.76 H new ATOM 0 HE22 GLN A 31 5.161 0.529 -12.160 1.00 14.76 H new ATOM 507 N ASP A 32 3.200 5.364 -9.518 1.00 10.93 N ATOM 508 CA ASP A 32 2.770 6.412 -10.391 1.00 14.01 C ATOM 509 C ASP A 32 2.715 7.703 -9.650 1.00 14.04 C ATOM 510 O ASP A 32 3.421 8.663 -9.955 1.00 13.39 O ATOM 511 CB ASP A 32 1.395 6.057 -10.980 1.00 18.01 C ATOM 512 CG ASP A 32 1.158 6.803 -12.285 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.811 6.441 -13.300 1.00 26.29 O ATOM 514 OD2 ASP A 32 0.430 7.832 -12.312 1.00 25.17 O ATOM 0 H ASP A 32 2.468 4.689 -9.296 1.00 10.93 H new ATOM 0 HA ASP A 32 3.482 6.521 -11.209 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.335 4.983 -11.154 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.612 6.308 -10.265 1.00 18.01 H new ATOM 519 N LYS A 33 1.869 7.860 -8.615 1.00 14.22 N ATOM 520 CA LYS A 33 1.638 9.038 -7.837 1.00 14.00 C ATOM 521 C LYS A 33 2.901 9.597 -7.278 1.00 12.37 C ATOM 522 O LYS A 33 3.163 10.762 -7.575 1.00 12.17 O ATOM 523 CB LYS A 33 0.635 8.657 -6.735 1.00 18.62 C ATOM 524 CG LYS A 33 0.181 9.896 -5.961 1.00 24.00 C ATOM 525 CD LYS A 33 -1.228 9.819 -5.370 1.00 27.61 C ATOM 526 CE LYS A 33 -1.761 11.089 -4.703 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.004 12.240 -5.600 1.00 30.06 N ATOM 0 H LYS A 33 1.291 7.083 -8.294 1.00 14.22 H new ATOM 0 HA LYS A 33 1.231 9.832 -8.462 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -0.229 8.163 -7.179 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.094 7.943 -6.051 1.00 18.62 H new ATOM 0 HG2 LYS A 33 0.887 10.077 -5.151 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.231 10.758 -6.626 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.917 9.538 -6.167 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.246 9.015 -4.635 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -2.695 10.845 -4.197 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.052 11.396 -3.934 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.362 13.043 -5.045 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.115 12.511 -6.066 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.706 11.976 -6.321 1.00 30.06 H new ATOM 541 N GLU A 34 3.654 8.795 -6.505 1.00 10.11 N ATOM 542 CA GLU A 34 4.821 9.205 -5.787 1.00 10.07 C ATOM 543 C GLU A 34 6.128 9.005 -6.472 1.00 9.32 C ATOM 544 O GLU A 34 6.857 9.959 -6.742 1.00 11.61 O ATOM 545 CB GLU A 34 4.914 8.466 -4.441 1.00 14.77 C ATOM 546 CG GLU A 34 5.779 9.059 -3.327 1.00 18.75 C ATOM 547 CD GLU A 34 5.633 10.540 -3.005 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.077 11.370 -3.842 1.00 25.19 O ATOM 549 OE2 GLU A 34 4.891 10.874 -2.042 1.00 21.95 O ATOM 0 H GLU A 34 3.437 7.807 -6.374 1.00 10.11 H new ATOM 0 HA GLU A 34 4.675 10.280 -5.683 1.00 10.07 H new ATOM 0 HB2 GLU A 34 3.901 8.363 -4.052 1.00 14.77 H new ATOM 0 HB3 GLU A 34 5.282 7.460 -4.643 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.574 8.499 -2.414 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.822 8.877 -3.585 1.00 18.75 H new ATOM 556 N GLY A 35 6.475 7.728 -6.710 1.00 7.22 N ATOM 557 CA GLY A 35 7.713 7.320 -7.298 1.00 6.29 C ATOM 558 C GLY A 35 8.528 6.232 -6.688 1.00 6.93 C ATOM 559 O GLY A 35 9.754 6.177 -6.763 1.00 7.41 O ATOM 0 H GLY A 35 5.864 6.944 -6.482 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.497 7.021 -8.324 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.348 8.204 -7.351 1.00 6.29 H new ATOM 563 N ILE A 36 7.883 5.344 -5.910 1.00 5.86 N ATOM 564 CA ILE A 36 8.619 4.416 -5.109 1.00 6.07 C ATOM 565 C ILE A 36 8.586 3.107 -5.820 1.00 6.36 C ATOM 566 O ILE A 36 7.459 2.702 -6.100 1.00 6.18 O ATOM 567 CB ILE A 36 7.966 4.323 -3.762 1.00 7.47 C ATOM 568 CG1 ILE A 36 7.831 5.720 -3.133 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.983 3.444 -3.014 1.00 7.36 C ATOM 570 CD1 ILE A 36 6.916 5.711 -1.909 1.00 9.49 C ATOM 0 H ILE A 36 6.869 5.268 -5.836 1.00 5.86 H new ATOM 0 HA ILE A 36 9.653 4.726 -4.961 1.00 6.07 H new ATOM 0 HB ILE A 36 6.952 3.922 -3.759 1.00 7.47 H new ATOM 0 HG12 ILE A 36 8.817 6.085 -2.846 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.437 6.415 -3.875 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.641 3.281 -1.992 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.078 2.484 -3.522 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.952 3.943 -2.997 1.00 7.36 H new ATOM 0 HD11 ILE A 36 6.850 6.718 -1.497 1.00 9.49 H new ATOM 0 HD12 ILE A 36 5.922 5.372 -2.200 1.00 9.49 H new ATOM 0 HD13 ILE A 36 7.323 5.037 -1.155 1.00 9.49 H new ATOM 582 N PRO A 37 9.643 2.491 -6.259 1.00 8.65 N ATOM 583 CA PRO A 37 9.588 1.214 -6.910 1.00 9.18 C ATOM 584 C PRO A 37 8.879 0.060 -6.289 1.00 9.85 C ATOM 585 O PRO A 37 8.944 0.000 -5.062 1.00 8.51 O ATOM 586 CB PRO A 37 11.065 0.920 -7.162 1.00 11.42 C ATOM 587 CG PRO A 37 11.912 2.200 -7.093 1.00 9.27 C ATOM 588 CD PRO A 37 11.017 2.936 -6.083 1.00 8.33 C ATOM 0 HA PRO A 37 8.936 1.309 -7.778 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.426 0.203 -6.424 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.183 0.456 -8.141 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.926 2.030 -6.730 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.999 2.714 -8.050 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.351 2.734 -5.066 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.086 4.013 -6.233 1.00 8.33 H new ATOM 596 N PRO A 38 8.261 -0.860 -6.969 1.00 8.71 N ATOM 597 CA PRO A 38 7.274 -1.671 -6.318 1.00 9.08 C ATOM 598 C PRO A 38 7.850 -2.600 -5.307 1.00 9.28 C ATOM 599 O PRO A 38 7.258 -2.922 -4.278 1.00 6.50 O ATOM 600 CB PRO A 38 6.521 -2.455 -7.391 1.00 10.31 C ATOM 601 CG PRO A 38 6.522 -1.374 -8.484 1.00 10.81 C ATOM 602 CD PRO A 38 7.976 -0.884 -8.395 1.00 12.00 C ATOM 0 HA PRO A 38 6.603 -1.012 -5.767 1.00 9.08 H new ATOM 0 HB2 PRO A 38 7.037 -3.366 -7.693 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.517 -2.745 -7.080 1.00 10.31 H new ATOM 0 HG2 PRO A 38 6.281 -1.779 -9.467 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.804 -0.579 -8.281 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.654 -1.553 -8.925 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.091 0.104 -8.840 1.00 12.00 H new ATOM 610 N ASP A 39 9.054 -3.144 -5.562 1.00 11.20 N ATOM 611 CA ASP A 39 9.700 -4.090 -4.706 1.00 14.96 C ATOM 612 C ASP A 39 10.348 -3.481 -3.511 1.00 13.99 C ATOM 613 O ASP A 39 10.543 -4.085 -2.457 1.00 13.75 O ATOM 614 CB ASP A 39 10.814 -4.864 -5.431 1.00 24.16 C ATOM 615 CG ASP A 39 10.357 -5.451 -6.759 1.00 31.06 C ATOM 616 OD1 ASP A 39 9.449 -6.324 -6.735 1.00 34.22 O ATOM 617 OD2 ASP A 39 10.963 -5.093 -7.804 1.00 35.55 O ATOM 0 H ASP A 39 9.597 -2.917 -6.395 1.00 11.20 H new ATOM 0 HA ASP A 39 8.884 -4.744 -4.397 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.659 -4.198 -5.605 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.170 -5.668 -4.787 1.00 24.16 H new ATOM 622 N GLN A 40 10.756 -2.206 -3.635 1.00 11.60 N ATOM 623 CA GLN A 40 11.232 -1.346 -2.596 1.00 10.76 C ATOM 624 C GLN A 40 10.246 -1.035 -1.523 1.00 8.01 C ATOM 625 O GLN A 40 10.548 -1.023 -0.331 1.00 8.96 O ATOM 626 CB GLN A 40 11.727 -0.033 -3.224 1.00 11.14 C ATOM 627 CG GLN A 40 12.846 0.657 -2.440 1.00 14.85 C ATOM 628 CD GLN A 40 13.365 1.830 -3.259 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.985 2.997 -3.176 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.296 1.449 -4.175 1.00 18.16 N ATOM 0 H GLN A 40 10.752 -1.738 -4.541 1.00 11.60 H new ATOM 0 HA GLN A 40 12.033 -1.896 -2.102 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.080 -0.238 -4.235 1.00 11.14 H new ATOM 0 HB3 GLN A 40 10.885 0.654 -3.313 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.473 1.005 -1.476 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.653 -0.047 -2.235 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.595 0.475 -4.224 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.695 2.137 -4.813 1.00 18.16 H new ATOM 639 N GLN A 41 8.973 -0.831 -1.907 1.00 6.52 N ATOM 640 CA GLN A 41 7.921 -0.660 -0.953 1.00 3.87 C ATOM 641 C GLN A 41 7.582 -1.827 -0.092 1.00 4.79 C ATOM 642 O GLN A 41 7.540 -2.968 -0.550 1.00 6.34 O ATOM 643 CB GLN A 41 6.618 -0.428 -1.738 1.00 4.20 C ATOM 644 CG GLN A 41 6.483 0.859 -2.553 1.00 3.20 C ATOM 645 CD GLN A 41 5.300 0.871 -3.512 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.215 0.622 -2.990 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.524 1.154 -4.823 1.00 7.13 N ATOM 0 H GLN A 41 8.672 -0.784 -2.880 1.00 6.52 H new ATOM 0 HA GLN A 41 8.283 0.144 -0.313 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.486 -1.269 -2.419 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.792 -0.460 -1.028 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.389 1.701 -1.868 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.399 1.012 -3.123 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.471 1.346 -5.149 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.745 1.174 -5.481 1.00 7.13 H new ATOM 656 N ARG A 42 7.291 -1.638 1.208 1.00 5.73 N ATOM 657 CA ARG A 42 6.755 -2.623 2.095 1.00 6.97 C ATOM 658 C ARG A 42 5.540 -2.181 2.836 1.00 7.15 C ATOM 659 O ARG A 42 5.535 -1.388 3.777 1.00 7.33 O ATOM 660 CB ARG A 42 7.938 -3.030 2.990 1.00 13.23 C ATOM 661 CG ARG A 42 7.618 -3.934 4.182 1.00 21.27 C ATOM 662 CD ARG A 42 7.003 -5.276 3.780 1.00 26.14 C ATOM 663 NE ARG A 42 8.131 -5.896 3.030 1.00 32.26 N ATOM 664 CZ ARG A 42 8.216 -7.213 2.682 1.00 34.32 C ATOM 665 NH1 ARG A 42 7.116 -8.009 2.541 1.00 35.30 N ATOM 666 NH2 ARG A 42 9.432 -7.816 2.534 1.00 36.39 N ATOM 0 H ARG A 42 7.440 -0.740 1.668 1.00 5.73 H new ATOM 0 HA ARG A 42 6.364 -3.481 1.549 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.677 -3.535 2.368 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.407 -2.122 3.368 1.00 13.23 H new ATOM 0 HG2 ARG A 42 8.533 -4.117 4.746 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.931 -3.413 4.849 1.00 21.27 H new ATOM 0 HD2 ARG A 42 6.708 -5.870 4.645 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.115 -5.153 3.160 1.00 26.14 H new ATOM 0 HE ARG A 42 8.902 -5.287 2.754 1.00 32.26 H new ATOM 0 HH11 ARG A 42 6.184 -7.624 2.697 1.00 35.30 H new ATOM 0 HH12 ARG A 42 7.226 -8.989 2.279 1.00 35.30 H new ATOM 0 HH21 ARG A 42 10.288 -7.282 2.684 1.00 36.39 H new ATOM 0 HH22 ARG A 42 9.485 -8.801 2.274 1.00 36.39 H new ATOM 680 N LEU A 43 4.410 -2.646 2.276 1.00 4.65 N ATOM 681 CA LEU A 43 3.153 -2.268 2.843 1.00 3.51 C ATOM 682 C LEU A 43 2.802 -3.202 3.950 1.00 5.56 C ATOM 683 O LEU A 43 2.870 -4.423 3.813 1.00 4.19 O ATOM 684 CB LEU A 43 1.966 -2.465 1.885 1.00 3.74 C ATOM 685 CG LEU A 43 2.020 -1.614 0.605 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.924 -2.097 -0.360 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.731 -0.162 1.022 1.00 9.55 C ATOM 0 H LEU A 43 4.363 -3.260 1.463 1.00 4.65 H new ATOM 0 HA LEU A 43 3.284 -1.224 3.126 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.916 -3.517 1.603 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.044 -2.234 2.419 1.00 3.74 H new ATOM 0 HG LEU A 43 2.989 -1.693 0.112 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.953 -1.500 -1.272 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.093 -3.145 -0.607 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.052 -1.988 0.114 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.759 0.482 0.143 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.745 -0.105 1.482 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.485 0.168 1.737 1.00 9.55 H new ATOM 699 N ILE A 44 2.427 -2.530 5.052 1.00 4.58 N ATOM 700 CA ILE A 44 2.049 -3.232 6.240 1.00 5.55 C ATOM 701 C ILE A 44 0.753 -2.599 6.613 1.00 5.46 C ATOM 702 O ILE A 44 0.484 -1.401 6.551 1.00 6.04 O ATOM 703 CB ILE A 44 3.080 -2.950 7.292 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.441 -3.306 6.671 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.782 -3.878 8.481 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.569 -3.140 7.688 1.00 13.90 C ATOM 0 H ILE A 44 2.385 -1.513 5.122 1.00 4.58 H new ATOM 0 HA ILE A 44 1.969 -4.313 6.121 1.00 5.55 H new ATOM 0 HB ILE A 44 3.076 -1.913 7.628 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.422 -4.334 6.309 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.629 -2.668 5.808 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.513 -3.703 9.271 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.781 -3.673 8.861 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.841 -4.917 8.156 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.520 -3.398 7.222 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.602 -2.105 8.030 1.00 13.90 H new ATOM 0 HD13 ILE A 44 5.391 -3.798 8.539 1.00 13.90 H new ATOM 718 N PHE A 45 -0.261 -3.391 7.006 1.00 6.75 N ATOM 719 CA PHE A 45 -1.460 -3.014 7.687 1.00 4.70 C ATOM 720 C PHE A 45 -1.424 -3.621 9.048 1.00 6.34 C ATOM 721 O PHE A 45 -1.444 -4.841 9.204 1.00 5.45 O ATOM 722 CB PHE A 45 -2.738 -3.366 6.907 1.00 5.51 C ATOM 723 CG PHE A 45 -3.939 -2.714 7.500 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.146 -1.356 7.567 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.775 -3.569 8.178 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.255 -0.868 8.217 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.838 -3.058 8.886 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.094 -1.708 8.912 1.00 6.84 C ATOM 0 H PHE A 45 -0.235 -4.395 6.827 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.499 -1.928 7.772 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.629 -3.053 5.869 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.876 -4.447 6.902 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.441 -0.676 7.111 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.599 -4.634 8.155 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.470 0.190 8.181 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.483 -3.730 9.432 1.00 6.64 H new ATOM 0 HZ PHE A 45 -6.934 -1.316 9.465 1.00 6.84 H new ATOM 738 N ALA A 46 -1.363 -2.780 10.096 1.00 6.53 N ATOM 739 CA ALA A 46 -1.303 -3.091 11.491 1.00 7.15 C ATOM 740 C ALA A 46 0.030 -3.640 11.867 1.00 9.00 C ATOM 741 O ALA A 46 0.894 -2.902 12.339 1.00 11.15 O ATOM 742 CB ALA A 46 -2.494 -3.891 12.045 1.00 8.99 C ATOM 0 H ALA A 46 -1.355 -1.771 9.946 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.414 -2.137 12.006 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.347 -4.072 13.110 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.413 -3.324 11.897 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.567 -4.844 11.522 1.00 8.99 H new ATOM 748 N GLY A 47 0.243 -4.961 11.731 1.00 9.35 N ATOM 749 CA GLY A 47 1.529 -5.584 11.762 1.00 11.68 C ATOM 750 C GLY A 47 1.527 -6.754 10.839 1.00 11.14 C ATOM 751 O GLY A 47 2.308 -7.696 10.963 1.00 13.93 O ATOM 0 H GLY A 47 -0.518 -5.626 11.593 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.299 -4.872 11.465 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.767 -5.906 12.776 1.00 11.68 H new ATOM 755 N LYS A 48 0.639 -6.813 9.831 1.00 10.47 N ATOM 756 CA LYS A 48 0.627 -7.864 8.861 1.00 8.82 C ATOM 757 C LYS A 48 1.226 -7.273 7.631 1.00 7.68 C ATOM 758 O LYS A 48 0.804 -6.222 7.150 1.00 6.47 O ATOM 759 CB LYS A 48 -0.834 -8.166 8.485 1.00 9.74 C ATOM 760 CG LYS A 48 -1.742 -8.522 9.663 1.00 14.14 C ATOM 761 CD LYS A 48 -3.115 -8.939 9.132 1.00 16.32 C ATOM 762 CE LYS A 48 -3.954 -9.524 10.270 1.00 20.04 C ATOM 763 NZ LYS A 48 -5.151 -10.254 9.795 1.00 23.92 N ATOM 0 H LYS A 48 -0.089 -6.113 9.686 1.00 10.47 H new ATOM 0 HA LYS A 48 1.139 -8.752 9.233 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.249 -7.297 7.975 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.847 -8.991 7.773 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.302 -9.332 10.245 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.842 -7.667 10.332 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.624 -8.079 8.698 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.999 -9.676 8.337 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.334 -10.200 10.860 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -4.267 -8.718 10.934 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -5.677 -10.626 10.611 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.761 -9.607 9.256 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -4.857 -11.043 9.184 1.00 23.92 H new ATOM 777 N GLN A 49 2.287 -7.904 7.096 1.00 8.89 N ATOM 778 CA GLN A 49 2.955 -7.442 5.920 1.00 7.18 C ATOM 779 C GLN A 49 2.344 -8.096 4.728 1.00 8.23 C ATOM 780 O GLN A 49 2.035 -9.286 4.695 1.00 9.70 O ATOM 781 CB GLN A 49 4.444 -7.825 5.972 1.00 11.67 C ATOM 782 CG GLN A 49 5.141 -7.283 7.221 1.00 15.82 C ATOM 783 CD GLN A 49 6.517 -7.926 7.321 1.00 20.21 C ATOM 784 OE1 GLN A 49 7.508 -7.390 6.826 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.623 -9.112 7.976 1.00 20.67 N ATOM 0 H GLN A 49 2.689 -8.754 7.490 1.00 8.89 H new ATOM 0 HA GLN A 49 2.858 -6.358 5.859 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.538 -8.911 5.949 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.946 -7.442 5.084 1.00 11.67 H new ATOM 0 HG2 GLN A 49 5.233 -6.198 7.164 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.552 -7.507 8.111 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.794 -9.546 8.382 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.531 -9.568 8.062 1.00 20.67 H new ATOM 794 N LEU A 50 2.043 -7.287 3.696 1.00 6.51 N ATOM 795 CA LEU A 50 0.950 -7.708 2.876 1.00 7.41 C ATOM 796 C LEU A 50 1.462 -8.485 1.713 1.00 8.27 C ATOM 797 O LEU A 50 2.359 -7.939 1.072 1.00 8.34 O ATOM 798 CB LEU A 50 0.134 -6.486 2.421 1.00 7.13 C ATOM 799 CG LEU A 50 -0.387 -5.611 3.574 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.161 -4.396 3.035 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.318 -6.305 4.583 1.00 8.14 C ATOM 0 H LEU A 50 2.509 -6.416 3.442 1.00 6.51 H new ATOM 0 HA LEU A 50 0.289 -8.357 3.451 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.753 -5.873 1.766 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.714 -6.830 1.829 1.00 7.13 H new ATOM 0 HG LEU A 50 0.527 -5.338 4.101 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.519 -3.793 3.870 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.503 -3.794 2.409 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.011 -4.739 2.444 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.621 -5.591 5.349 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.201 -6.679 4.065 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -0.792 -7.137 5.050 1.00 8.14 H new ATOM 813 N GLU A 51 0.966 -9.696 1.400 1.00 9.43 N ATOM 814 CA GLU A 51 1.292 -10.427 0.214 1.00 11.90 C ATOM 815 C GLU A 51 0.644 -10.045 -1.072 1.00 11.49 C ATOM 816 O GLU A 51 -0.531 -9.690 -1.145 1.00 9.88 O ATOM 817 CB GLU A 51 1.023 -11.930 0.399 1.00 16.56 C ATOM 818 CG GLU A 51 1.840 -12.568 1.524 1.00 26.06 C ATOM 819 CD GLU A 51 1.966 -14.082 1.443 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.974 -14.820 1.688 1.00 32.13 O ATOM 821 OE2 GLU A 51 3.146 -14.479 1.251 1.00 33.44 O ATOM 0 H GLU A 51 0.307 -10.189 2.002 1.00 9.43 H new ATOM 0 HA GLU A 51 2.344 -10.163 0.106 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -0.037 -12.078 0.604 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.242 -12.447 -0.535 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.840 -12.134 1.519 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.384 -12.306 2.479 1.00 26.06 H new ATOM 828 N ASP A 52 1.413 -10.058 -2.175 1.00 12.71 N ATOM 829 CA ASP A 52 1.118 -9.413 -3.418 1.00 16.56 C ATOM 830 C ASP A 52 -0.142 -9.662 -4.174 1.00 15.83 C ATOM 831 O ASP A 52 -0.848 -8.725 -4.547 1.00 17.21 O ATOM 832 CB ASP A 52 2.236 -9.786 -4.405 1.00 21.05 C ATOM 833 CG ASP A 52 3.605 -9.378 -3.880 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.110 -9.948 -2.876 1.00 28.37 O ATOM 835 OD2 ASP A 52 4.230 -8.452 -4.463 1.00 25.82 O ATOM 0 H ASP A 52 2.304 -10.554 -2.200 1.00 12.71 H new ATOM 0 HA ASP A 52 1.013 -8.382 -3.081 1.00 16.56 H new ATOM 0 HB2 ASP A 52 2.220 -10.861 -4.585 1.00 21.05 H new ATOM 0 HB3 ASP A 52 2.053 -9.300 -5.363 1.00 21.05 H new ATOM 840 N GLY A 53 -0.554 -10.914 -4.440 1.00 15.00 N ATOM 841 CA GLY A 53 -1.773 -11.321 -5.067 1.00 11.77 C ATOM 842 C GLY A 53 -2.956 -11.440 -4.168 1.00 11.10 C ATOM 843 O GLY A 53 -4.038 -11.826 -4.609 1.00 11.25 O ATOM 0 H GLY A 53 0.024 -11.717 -4.191 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.010 -10.607 -5.856 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.608 -12.285 -5.549 1.00 11.77 H new ATOM 847 N ARG A 54 -2.830 -11.155 -2.860 1.00 8.53 N ATOM 848 CA ARG A 54 -3.991 -11.087 -2.028 1.00 9.05 C ATOM 849 C ARG A 54 -4.609 -9.743 -2.203 1.00 8.96 C ATOM 850 O ARG A 54 -4.008 -8.789 -2.696 1.00 11.60 O ATOM 851 CB ARG A 54 -3.761 -11.317 -0.525 1.00 7.97 C ATOM 852 CG ARG A 54 -2.980 -12.594 -0.210 1.00 9.62 C ATOM 853 CD ARG A 54 -3.327 -13.936 -0.857 1.00 12.20 C ATOM 854 NE ARG A 54 -4.619 -14.417 -0.293 1.00 18.23 N ATOM 855 CZ ARG A 54 -5.263 -15.521 -0.772 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.929 -16.086 -1.969 1.00 23.38 N ATOM 857 NH2 ARG A 54 -6.375 -15.943 -0.101 1.00 25.50 N ATOM 0 H ARG A 54 -1.945 -10.975 -2.386 1.00 8.53 H new ATOM 0 HA ARG A 54 -4.629 -11.909 -2.352 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.224 -10.462 -0.114 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.727 -11.359 -0.021 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -1.936 -12.391 -0.448 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.038 -12.740 0.869 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -3.404 -13.825 -1.939 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -2.537 -14.663 -0.667 1.00 12.20 H new ATOM 0 HE ARG A 54 -5.039 -13.902 0.481 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -4.180 -15.683 -2.532 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -5.429 -16.911 -2.301 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -6.695 -15.437 0.725 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -6.886 -16.764 -0.426 1.00 25.50 H new ATOM 871 N THR A 55 -5.862 -9.505 -1.774 1.00 9.05 N ATOM 872 CA THR A 55 -6.643 -8.327 -1.987 1.00 9.03 C ATOM 873 C THR A 55 -6.722 -7.498 -0.752 1.00 8.15 C ATOM 874 O THR A 55 -6.180 -7.865 0.289 1.00 5.91 O ATOM 875 CB THR A 55 -8.013 -8.622 -2.523 1.00 11.15 C ATOM 876 OG1 THR A 55 -8.908 -9.140 -1.550 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.029 -9.485 -3.795 1.00 11.71 C ATOM 0 H THR A 55 -6.371 -10.201 -1.230 1.00 9.05 H new ATOM 0 HA THR A 55 -6.124 -7.753 -2.755 1.00 9.03 H new ATOM 0 HB THR A 55 -8.380 -7.638 -2.813 1.00 11.15 H new ATOM 0 HG1 THR A 55 -8.739 -10.097 -1.427 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.059 -9.648 -4.111 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.482 -8.974 -4.588 1.00 11.71 H new ATOM 0 HG23 THR A 55 -7.557 -10.445 -3.589 1.00 11.71 H new ATOM 885 N LEU A 56 -7.457 -6.371 -0.787 1.00 6.91 N ATOM 886 CA LEU A 56 -7.561 -5.584 0.402 1.00 8.29 C ATOM 887 C LEU A 56 -8.612 -6.220 1.246 1.00 8.05 C ATOM 888 O LEU A 56 -8.548 -6.178 2.473 1.00 10.17 O ATOM 889 CB LEU A 56 -7.985 -4.128 0.144 1.00 6.60 C ATOM 890 CG LEU A 56 -6.993 -3.258 -0.646 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.749 -2.038 -1.200 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.823 -2.812 0.247 1.00 9.85 C ATOM 0 H LEU A 56 -7.959 -6.016 -1.601 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.578 -5.551 0.871 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.934 -4.138 -0.393 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.168 -3.650 1.106 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.572 -3.837 -1.468 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -7.061 -1.409 -1.764 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.552 -2.375 -1.855 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.170 -1.465 -0.374 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.135 -2.198 -0.334 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.206 -2.232 1.086 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.297 -3.690 0.623 1.00 9.85 H new ATOM 904 N SER A 57 -9.617 -6.894 0.660 1.00 8.92 N ATOM 905 CA SER A 57 -10.693 -7.465 1.409 1.00 9.00 C ATOM 906 C SER A 57 -10.216 -8.570 2.288 1.00 9.44 C ATOM 907 O SER A 57 -10.605 -8.603 3.454 1.00 10.91 O ATOM 908 CB SER A 57 -11.783 -7.983 0.456 1.00 10.32 C ATOM 909 OG SER A 57 -12.904 -8.448 1.194 1.00 13.59 O ATOM 0 H SER A 57 -9.684 -7.045 -0.347 1.00 8.92 H new ATOM 0 HA SER A 57 -11.111 -6.685 2.045 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.091 -7.187 -0.222 1.00 10.32 H new ATOM 0 HB3 SER A 57 -11.384 -8.790 -0.159 1.00 10.32 H new ATOM 0 HG SER A 57 -13.591 -8.773 0.575 1.00 13.59 H new ATOM 915 N ASP A 58 -9.263 -9.398 1.825 1.00 9.11 N ATOM 916 CA ASP A 58 -8.604 -10.482 2.486 1.00 7.91 C ATOM 917 C ASP A 58 -7.962 -10.099 3.774 1.00 9.12 C ATOM 918 O ASP A 58 -8.058 -10.911 4.693 1.00 8.61 O ATOM 919 CB ASP A 58 -7.421 -10.886 1.589 1.00 8.41 C ATOM 920 CG ASP A 58 -8.088 -11.556 0.396 1.00 11.50 C ATOM 921 OD1 ASP A 58 -8.991 -12.425 0.526 1.00 11.70 O ATOM 922 OD2 ASP A 58 -7.665 -11.264 -0.754 1.00 10.05 O ATOM 0 H ASP A 58 -8.915 -9.292 0.872 1.00 9.11 H new ATOM 0 HA ASP A 58 -9.357 -11.248 2.670 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -6.834 -10.019 1.285 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -6.742 -11.567 2.103 1.00 8.41 H new ATOM 927 N TYR A 59 -7.317 -8.920 3.817 1.00 7.97 N ATOM 928 CA TYR A 59 -6.756 -8.405 5.027 1.00 8.45 C ATOM 929 C TYR A 59 -7.601 -7.480 5.833 1.00 10.98 C ATOM 930 O TYR A 59 -7.125 -6.985 6.854 1.00 12.95 O ATOM 931 CB TYR A 59 -5.400 -7.765 4.685 1.00 7.94 C ATOM 932 CG TYR A 59 -4.366 -8.736 4.227 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.830 -9.613 5.140 1.00 6.98 C ATOM 934 CD2 TYR A 59 -3.774 -8.752 2.986 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.787 -10.470 4.877 1.00 6.52 C ATOM 936 CE2 TYR A 59 -2.742 -9.597 2.652 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.164 -10.334 3.659 1.00 6.76 C ATOM 938 OH TYR A 59 -1.141 -11.220 3.259 1.00 7.63 O ATOM 0 H TYR A 59 -7.183 -8.318 3.005 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.657 -9.261 5.694 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -5.550 -7.016 3.907 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.026 -7.240 5.564 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.257 -9.630 6.132 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.138 -8.066 2.236 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.472 -11.214 5.593 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.397 -9.679 1.632 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.312 -11.525 2.344 1.00 7.63 H new ATOM 948 N ASN A 60 -8.833 -7.233 5.354 1.00 12.38 N ATOM 949 CA ASN A 60 -9.733 -6.450 6.141 1.00 13.94 C ATOM 950 C ASN A 60 -9.514 -4.977 6.081 1.00 14.16 C ATOM 951 O ASN A 60 -9.827 -4.210 6.990 1.00 14.26 O ATOM 952 CB ASN A 60 -10.101 -7.007 7.527 1.00 19.23 C ATOM 953 CG ASN A 60 -10.314 -8.513 7.476 1.00 22.65 C ATOM 954 OD1 ASN A 60 -9.498 -9.400 7.722 1.00 25.45 O ATOM 955 ND2 ASN A 60 -11.494 -8.909 6.928 1.00 24.09 N ATOM 0 H ASN A 60 -9.196 -7.560 4.459 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.670 -6.587 5.601 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -9.309 -6.773 8.238 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.007 -6.521 7.888 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -11.664 -9.897 6.742 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -12.209 -8.218 6.703 1.00 24.09 H new ATOM 962 N ILE A 61 -8.800 -4.491 5.050 1.00 11.08 N ATOM 963 CA ILE A 61 -8.375 -3.140 4.847 1.00 11.78 C ATOM 964 C ILE A 61 -9.510 -2.480 4.144 1.00 13.74 C ATOM 965 O ILE A 61 -9.677 -2.698 2.945 1.00 14.60 O ATOM 966 CB ILE A 61 -7.161 -3.072 3.969 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.069 -3.869 4.702 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.814 -1.586 3.783 1.00 13.29 C ATOM 969 CD1 ILE A 61 -4.879 -4.149 3.784 1.00 11.42 C ATOM 0 H ILE A 61 -8.493 -5.100 4.291 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.116 -2.668 5.795 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.295 -3.498 2.975 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -5.734 -3.312 5.577 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.483 -4.811 5.063 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -5.933 -1.495 3.148 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.654 -1.072 3.315 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.609 -1.136 4.754 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.123 -4.714 4.330 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.212 -4.728 2.922 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.452 -3.206 3.444 1.00 11.42 H new ATOM 981 N GLN A 62 -10.347 -1.736 4.889 1.00 13.97 N ATOM 982 CA GLN A 62 -11.602 -1.178 4.488 1.00 15.52 C ATOM 983 C GLN A 62 -11.556 0.309 4.421 1.00 13.94 C ATOM 984 O GLN A 62 -10.507 0.949 4.482 1.00 12.15 O ATOM 985 CB GLN A 62 -12.848 -1.784 5.156 1.00 19.53 C ATOM 986 CG GLN A 62 -12.784 -3.300 5.350 1.00 26.38 C ATOM 987 CD GLN A 62 -13.855 -3.768 6.324 1.00 30.61 C ATOM 988 OE1 GLN A 62 -13.548 -4.002 7.493 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.119 -3.855 5.830 1.00 32.71 N ATOM 0 H GLN A 62 -10.124 -1.506 5.857 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.752 -1.507 3.460 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.991 -1.311 6.127 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.723 -1.543 4.552 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.916 -3.799 4.390 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.799 -3.582 5.723 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -15.298 -3.646 4.848 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.888 -4.130 6.442 1.00 32.71 H new ATOM 998 N LYS A 63 -12.727 0.968 4.359 1.00 11.73 N ATOM 999 CA LYS A 63 -12.970 2.353 4.097 1.00 11.97 C ATOM 1000 C LYS A 63 -12.360 3.262 5.107 1.00 10.41 C ATOM 1001 O LYS A 63 -12.639 3.282 6.305 1.00 9.59 O ATOM 1002 CB LYS A 63 -14.475 2.652 3.994 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.778 4.111 3.647 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.225 4.599 3.736 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.452 6.041 3.278 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.744 6.570 3.770 1.00 25.97 N ATOM 0 H LYS A 63 -13.603 0.468 4.511 1.00 11.73 H new ATOM 0 HA LYS A 63 -12.489 2.550 3.139 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -14.916 2.006 3.235 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.954 2.404 4.941 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.176 4.739 4.303 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.431 4.288 2.629 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.852 3.940 3.135 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.561 4.505 4.769 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -15.639 6.671 3.639 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.430 6.086 2.189 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.866 7.549 3.441 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -18.521 5.983 3.405 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.754 6.550 4.810 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.283 3.915 4.636 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.549 4.971 5.263 1.00 10.94 C ATOM 1022 C GLU A 64 -9.552 4.447 6.238 1.00 9.74 C ATOM 1023 O GLU A 64 -9.357 5.059 7.287 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.469 6.083 5.794 1.00 18.31 C ATOM 1025 CG GLU A 64 -12.209 6.755 4.636 1.00 24.16 C ATOM 1026 CD GLU A 64 -13.422 7.545 5.106 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -14.053 7.134 6.116 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.753 8.545 4.415 1.00 31.72 O ATOM 0 H GLU A 64 -10.889 3.678 3.726 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.949 5.469 4.501 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.187 5.665 6.500 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.881 6.823 6.337 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.526 7.422 4.109 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.527 5.996 3.922 1.00 24.16 H new ATOM 1035 N SER A 65 -8.855 3.362 5.857 1.00 6.85 N ATOM 1036 CA SER A 65 -7.842 2.691 6.612 1.00 6.90 C ATOM 1037 C SER A 65 -6.486 3.219 6.291 1.00 4.72 C ATOM 1038 O SER A 65 -6.082 3.389 5.142 1.00 3.91 O ATOM 1039 CB SER A 65 -7.937 1.158 6.528 1.00 7.28 C ATOM 1040 OG SER A 65 -9.240 0.659 6.794 1.00 10.56 O ATOM 0 H SER A 65 -9.013 2.921 4.951 1.00 6.85 H new ATOM 0 HA SER A 65 -8.026 2.919 7.662 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.629 0.836 5.533 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.236 0.718 7.237 1.00 7.28 H new ATOM 0 HG SER A 65 -9.872 1.032 6.144 1.00 10.56 H new ATOM 1046 N THR A 66 -5.619 3.313 7.315 1.00 4.48 N ATOM 1047 CA THR A 66 -4.282 3.775 7.107 1.00 3.80 C ATOM 1048 C THR A 66 -3.293 2.660 7.089 1.00 4.60 C ATOM 1049 O THR A 66 -3.120 1.914 8.051 1.00 5.33 O ATOM 1050 CB THR A 66 -3.880 4.725 8.196 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.886 5.680 8.498 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.529 5.409 7.929 1.00 3.40 C ATOM 0 H THR A 66 -5.842 3.071 8.281 1.00 4.48 H new ATOM 0 HA THR A 66 -4.278 4.270 6.136 1.00 3.80 H new ATOM 0 HB THR A 66 -3.754 4.101 9.081 1.00 2.85 H new ATOM 0 HG1 THR A 66 -4.572 6.271 9.214 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.294 6.084 8.752 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.749 4.653 7.845 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.586 5.976 7.000 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.576 2.551 5.957 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.419 1.718 5.846 1.00 3.85 C ATOM 1062 C LEU A 67 -0.211 2.448 6.323 1.00 3.80 C ATOM 1063 O LEU A 67 -0.231 3.676 6.262 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.231 1.246 4.394 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.237 0.188 3.911 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.703 0.621 3.743 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.703 -0.756 2.820 1.00 8.12 C ATOM 0 H LEU A 67 -2.805 3.053 5.099 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.561 0.838 6.474 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.297 2.113 3.736 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.224 0.841 4.288 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.322 -0.439 4.799 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.295 -0.226 3.398 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.091 0.969 4.700 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.763 1.427 3.012 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.481 -1.467 2.542 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.414 -0.174 1.945 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -0.836 -1.296 3.199 1.00 8.12 H new ATOM 1079 N HIS A 68 0.827 1.662 6.658 1.00 2.94 N ATOM 1080 CA HIS A 68 2.169 2.094 6.901 1.00 4.17 C ATOM 1081 C HIS A 68 2.931 1.671 5.692 1.00 5.32 C ATOM 1082 O HIS A 68 2.726 0.618 5.089 1.00 7.70 O ATOM 1083 CB HIS A 68 2.698 1.497 8.216 1.00 5.57 C ATOM 1084 CG HIS A 68 1.830 1.802 9.400 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.635 3.030 9.999 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.423 0.893 10.327 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.013 2.786 11.184 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.904 1.499 11.453 1.00 16.30 N ATOM 0 H HIS A 68 0.720 0.653 6.767 1.00 2.94 H new ATOM 0 HA HIS A 68 2.261 3.171 7.040 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.784 0.416 8.107 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.702 1.880 8.402 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.497 -0.177 10.197 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.647 3.565 11.837 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.527 1.058 12.292 1.00 16.30 H new ATOM 1096 N LEU A 69 3.771 2.615 5.233 1.00 5.29 N ATOM 1097 CA LEU A 69 4.585 2.403 4.077 1.00 3.97 C ATOM 1098 C LEU A 69 5.985 2.456 4.584 1.00 5.07 C ATOM 1099 O LEU A 69 6.442 3.505 5.035 1.00 4.34 O ATOM 1100 CB LEU A 69 4.136 3.352 2.953 1.00 6.08 C ATOM 1101 CG LEU A 69 4.943 3.351 1.643 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.254 1.929 1.145 1.00 9.96 C ATOM 1103 CD2 LEU A 69 4.278 4.204 0.550 1.00 6.87 C ATOM 0 H LEU A 69 3.887 3.531 5.666 1.00 5.29 H new ATOM 0 HA LEU A 69 4.491 1.440 3.574 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.101 3.114 2.708 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.144 4.367 3.350 1.00 6.08 H new ATOM 0 HG LEU A 69 5.900 3.819 1.875 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.825 1.985 0.218 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.836 1.399 1.899 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.321 1.394 0.965 1.00 9.96 H new ATOM 0 HD21 LEU A 69 4.884 4.172 -0.355 1.00 6.87 H new ATOM 0 HD22 LEU A 69 3.284 3.810 0.335 1.00 6.87 H new ATOM 0 HD23 LEU A 69 4.193 5.235 0.894 1.00 6.87 H new ATOM 1115 N VAL A 70 6.680 1.305 4.566 1.00 4.29 N ATOM 1116 CA VAL A 70 8.029 1.100 4.996 1.00 6.26 C ATOM 1117 C VAL A 70 8.853 1.012 3.758 1.00 9.22 C ATOM 1118 O VAL A 70 8.486 0.341 2.794 1.00 9.36 O ATOM 1119 CB VAL A 70 8.051 -0.114 5.876 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.240 -0.061 6.851 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.765 -0.125 6.721 1.00 8.54 C ATOM 0 H VAL A 70 6.259 0.443 4.220 1.00 4.29 H new ATOM 0 HA VAL A 70 8.446 1.905 5.601 1.00 6.26 H new ATOM 0 HB VAL A 70 8.133 -0.999 5.245 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.235 -0.952 7.479 1.00 9.76 H new ATOM 0 HG12 VAL A 70 10.172 -0.020 6.287 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.156 0.826 7.479 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.763 -1.002 7.368 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.723 0.777 7.331 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.897 -0.158 6.062 1.00 8.54 H new ATOM 1131 N LEU A 71 10.071 1.582 3.724 1.00 12.71 N ATOM 1132 CA LEU A 71 11.048 1.572 2.680 1.00 16.06 C ATOM 1133 C LEU A 71 11.961 0.433 2.980 1.00 18.09 C ATOM 1134 O LEU A 71 12.296 0.301 4.156 1.00 19.26 O ATOM 1135 CB LEU A 71 11.928 2.824 2.531 1.00 17.10 C ATOM 1136 CG LEU A 71 11.347 4.003 1.731 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.480 5.001 1.437 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.748 3.582 0.379 1.00 17.51 C ATOM 0 H LEU A 71 10.407 2.113 4.527 1.00 12.71 H new ATOM 0 HA LEU A 71 10.487 1.508 1.747 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.175 3.183 3.530 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.864 2.525 2.059 1.00 17.10 H new ATOM 0 HG LEU A 71 10.550 4.434 2.337 1.00 19.37 H new ATOM 0 HD11 LEU A 71 12.085 5.844 0.870 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.901 5.361 2.376 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.259 4.507 0.857 1.00 19.57 H new ATOM 0 HD21 LEU A 71 10.356 4.460 -0.134 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.522 3.119 -0.233 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.941 2.868 0.545 1.00 17.51 H new ATOM 1150 N ARG A 72 12.367 -0.410 2.014 1.00 21.47 N ATOM 1151 CA ARG A 72 13.321 -1.463 2.172 1.00 25.83 C ATOM 1152 C ARG A 72 14.737 -1.012 2.274 1.00 27.74 C ATOM 1153 O ARG A 72 15.208 -0.203 1.477 1.00 30.65 O ATOM 1154 CB ARG A 72 13.236 -2.253 0.854 1.00 28.49 C ATOM 1155 CG ARG A 72 14.215 -3.419 0.702 1.00 31.79 C ATOM 1156 CD ARG A 72 14.103 -4.099 -0.665 1.00 34.05 C ATOM 1157 NE ARG A 72 14.599 -3.084 -1.637 1.00 35.08 N ATOM 1158 CZ ARG A 72 14.860 -3.222 -2.969 1.00 34.67 C ATOM 1159 NH1 ARG A 72 14.492 -4.297 -3.725 1.00 35.02 N ATOM 1160 NH2 ARG A 72 15.510 -2.249 -3.673 1.00 34.97 N ATOM 0 H ARG A 72 12.005 -0.352 1.062 1.00 21.47 H new ATOM 0 HA ARG A 72 13.088 -2.001 3.091 1.00 25.83 H new ATOM 0 HB2 ARG A 72 12.222 -2.641 0.752 1.00 28.49 H new ATOM 0 HB3 ARG A 72 13.397 -1.560 0.028 1.00 28.49 H new ATOM 0 HG2 ARG A 72 15.233 -3.056 0.842 1.00 31.79 H new ATOM 0 HG3 ARG A 72 14.027 -4.152 1.486 1.00 31.79 H new ATOM 0 HD2 ARG A 72 14.701 -5.009 -0.704 1.00 34.05 H new ATOM 0 HD3 ARG A 72 13.074 -4.384 -0.882 1.00 34.05 H new ATOM 0 HE ARG A 72 14.767 -2.155 -1.252 1.00 35.08 H new ATOM 0 HH11 ARG A 72 13.984 -5.071 -3.297 1.00 35.02 H new ATOM 0 HH12 ARG A 72 14.725 -4.326 -4.718 1.00 35.02 H new ATOM 0 HH21 ARG A 72 15.812 -1.395 -3.204 1.00 34.97 H new ATOM 0 HH22 ARG A 72 15.693 -2.376 -4.668 1.00 34.97 H new ATOM 1174 N LEU A 73 15.410 -1.591 3.285 1.00 28.93 N ATOM 1175 CA LEU A 73 16.798 -1.401 3.569 1.00 30.76 C ATOM 1176 C LEU A 73 17.640 -2.372 2.815 1.00 32.18 C ATOM 1177 O LEU A 73 18.476 -2.008 1.990 1.00 32.31 O ATOM 1178 CB LEU A 73 17.087 -1.543 5.073 1.00 30.53 C ATOM 1179 CG LEU A 73 18.581 -1.337 5.375 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.178 -0.004 4.894 1.00 29.11 C ATOM 1181 CD2 LEU A 73 18.753 -1.496 6.895 1.00 29.57 C ATOM 0 H LEU A 73 14.958 -2.228 3.941 1.00 28.93 H new ATOM 0 HA LEU A 73 17.050 -0.388 3.254 1.00 30.76 H new ATOM 0 HB2 LEU A 73 16.497 -0.815 5.630 1.00 30.53 H new ATOM 0 HB3 LEU A 73 16.777 -2.531 5.414 1.00 30.53 H new ATOM 0 HG LEU A 73 19.139 -2.082 4.808 1.00 30.16 H new ATOM 0 HD11 LEU A 73 20.235 0.038 5.158 1.00 29.11 H new ATOM 0 HD12 LEU A 73 19.071 0.073 3.812 1.00 29.11 H new ATOM 0 HD13 LEU A 73 18.652 0.823 5.371 1.00 29.11 H new ATOM 0 HD21 LEU A 73 19.801 -1.358 7.159 1.00 29.57 H new ATOM 0 HD22 LEU A 73 18.148 -0.750 7.410 1.00 29.57 H new ATOM 0 HD23 LEU A 73 18.432 -2.493 7.195 1.00 29.57 H new ATOM 1193 N ARG A 74 17.519 -3.665 3.164 1.00 33.82 N ATOM 1194 CA ARG A 74 18.324 -4.694 2.581 1.00 35.33 C ATOM 1195 C ARG A 74 17.570 -5.500 1.581 1.00 36.22 C ATOM 1196 O ARG A 74 17.383 -4.981 0.482 1.00 36.70 O ATOM 1197 CB ARG A 74 19.141 -5.509 3.598 1.00 36.91 C ATOM 1198 CG ARG A 74 20.153 -6.446 2.935 1.00 38.62 C ATOM 1199 CD ARG A 74 20.970 -7.233 3.962 1.00 39.75 C ATOM 1200 NE ARG A 74 20.090 -8.259 4.590 1.00 41.13 N ATOM 1201 CZ ARG A 74 19.511 -8.154 5.822 1.00 41.91 C ATOM 1202 NH1 ARG A 74 19.781 -7.139 6.694 1.00 42.75 N ATOM 1203 NH2 ARG A 74 18.567 -9.079 6.162 1.00 41.93 N ATOM 0 H ARG A 74 16.854 -4.002 3.860 1.00 33.82 H new ATOM 0 HA ARG A 74 19.100 -4.186 2.008 1.00 35.33 H new ATOM 0 HB2 ARG A 74 19.668 -4.826 4.264 1.00 36.91 H new ATOM 0 HB3 ARG A 74 18.461 -6.095 4.216 1.00 36.91 H new ATOM 0 HG2 ARG A 74 19.627 -7.142 2.281 1.00 38.62 H new ATOM 0 HG3 ARG A 74 20.827 -5.864 2.306 1.00 38.62 H new ATOM 0 HD2 ARG A 74 21.823 -7.711 3.480 1.00 39.75 H new ATOM 0 HD3 ARG A 74 21.369 -6.561 4.722 1.00 39.75 H new ATOM 0 HE ARG A 74 19.905 -9.108 4.056 1.00 41.13 H new ATOM 0 HH11 ARG A 74 20.445 -6.409 6.437 1.00 42.75 H new ATOM 0 HH12 ARG A 74 19.318 -7.111 7.603 1.00 42.75 H new ATOM 0 HH21 ARG A 74 18.316 -9.817 5.504 1.00 41.93 H new ATOM 0 HH22 ARG A 74 18.113 -9.033 7.074 1.00 41.93 H new ATOM 1217 N GLY A 75 17.166 -6.776 1.715 1.00 36.31 N ATOM 1218 CA GLY A 75 16.226 -7.367 0.813 1.00 36.07 C ATOM 1219 C GLY A 75 14.969 -7.859 1.444 1.00 36.16 C ATOM 1220 O GLY A 75 14.551 -7.496 2.542 1.00 36.26 O ATOM 0 H GLY A 75 17.492 -7.401 2.452 1.00 36.31 H new ATOM 0 HA2 GLY A 75 15.968 -6.633 0.049 1.00 36.07 H new ATOM 0 HA3 GLY A 75 16.709 -8.201 0.304 1.00 36.07 H new ATOM 1224 N GLY A 76 14.230 -8.797 0.825 1.00 36.05 N ATOM 1225 CA GLY A 76 12.994 -9.383 1.241 1.00 36.19 C ATOM 1226 C GLY A 76 13.312 -10.761 1.805 1.00 36.20 C ATOM 1227 O GLY A 76 14.076 -11.486 1.114 1.00 36.13 O ATOM 1228 OXT GLY A 76 12.868 -11.124 2.927 1.00 36.27 O ATOM 0 H GLY A 76 14.536 -9.186 -0.067 1.00 36.05 H new ATOM 0 HA2 GLY A 76 12.509 -8.762 1.994 1.00 36.19 H new ATOM 0 HA3 GLY A 76 12.304 -9.462 0.401 1.00 36.19 H new TER 1232 GLY A 76