USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 113:sc= 0.0204 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.021 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 156:sc= 0.546 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot -4:sc= 0.509 USER MOD Single : A 1 MET CE :methyl -179:sc= 0 (180deg=-0.00623) USER MOD Single : A 1 MET N :NH3+ 148:sc= 1.17 (180deg=1.04) USER MOD Single : A 2 GLN : amide:sc= -0.0777 X(o=-0.078,f=-0.12) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 1.24 (180deg=1.06) 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= 0.111 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -149:sc= 1.58 (180deg=1.14) USER MOD Single : A 29 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00107) USER MOD Single : A 31 GLN : amide:sc= -0.0746 K(o=-0.075,f=-0.65) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0142 X(o=-0.014,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.481 K(o=0.48,f=-1.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.184 K(o=-0.18,f=-7.5!) USER MOD Single : A 55 THR OG1 : rot -69:sc= 1.09 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.299 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.535 X(o=-0.54,f=-0.075) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.295 -7.241 -4.797 1.00 9.67 N ATOM 2 CA MET A 1 11.297 -7.513 -3.365 1.00 10.38 C ATOM 3 C MET A 1 9.859 -7.669 -2.867 1.00 9.62 C ATOM 4 O MET A 1 8.932 -7.038 -3.357 1.00 9.62 O ATOM 5 CB MET A 1 12.064 -6.427 -2.594 1.00 13.77 C ATOM 6 CG MET A 1 11.455 -4.996 -2.708 1.00 16.29 C ATOM 7 SD MET A 1 12.363 -3.847 -1.655 1.00 17.17 S ATOM 8 CE MET A 1 10.977 -2.719 -1.463 1.00 16.11 C ATOM 0 H1 MET A 1 12.103 -6.632 -5.036 1.00 9.67 H new ATOM 0 H2 MET A 1 11.370 -8.136 -5.321 1.00 9.67 H new ATOM 0 H3 MET A 1 10.410 -6.760 -5.058 1.00 9.67 H new ATOM 0 HA MET A 1 11.821 -8.451 -3.181 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.104 -6.707 -1.541 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.092 -6.400 -2.956 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.492 -4.658 -3.744 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.405 -5.015 -2.417 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.279 -1.873 -0.845 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.662 -2.359 -2.443 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.148 -3.240 -0.984 1.00 16.11 H new ATOM 20 N GLN A 2 9.625 -8.599 -1.953 1.00 9.27 N ATOM 21 CA GLN A 2 8.344 -8.657 -1.241 1.00 9.07 C ATOM 22 C GLN A 2 8.078 -7.482 -0.319 1.00 8.72 C ATOM 23 O GLN A 2 8.985 -6.830 0.237 1.00 8.22 O ATOM 24 CB GLN A 2 8.165 -9.875 -0.259 1.00 14.46 C ATOM 25 CG GLN A 2 8.465 -11.239 -0.854 1.00 17.01 C ATOM 26 CD GLN A 2 8.580 -12.348 0.157 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.468 -12.344 0.995 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.699 -13.348 -0.091 1.00 19.49 N ATOM 0 H GLN A 2 10.294 -9.320 -1.684 1.00 9.27 H new ATOM 0 HA GLN A 2 7.672 -8.704 -2.098 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.813 -9.723 0.604 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.139 -9.875 0.109 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.679 -11.492 -1.565 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.396 -11.179 -1.417 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.995 -13.238 -0.821 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.740 -14.210 0.453 1.00 19.49 H new ATOM 37 N ILE A 3 6.779 -7.264 -0.086 1.00 5.87 N ATOM 38 CA ILE A 3 6.232 -6.534 1.079 1.00 5.07 C ATOM 39 C ILE A 3 5.058 -7.318 1.537 1.00 4.01 C ATOM 40 O ILE A 3 4.619 -8.169 0.778 1.00 4.61 O ATOM 41 CB ILE A 3 5.932 -5.088 0.806 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.019 -4.941 -0.399 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.233 -4.370 0.626 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.030 -3.756 -0.314 1.00 10.83 C ATOM 0 H ILE A 3 6.052 -7.598 -0.718 1.00 5.87 H new ATOM 0 HA ILE A 3 6.977 -6.463 1.871 1.00 5.07 H new ATOM 0 HB ILE A 3 5.396 -4.645 1.645 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.633 -4.822 -1.292 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.451 -5.863 -0.523 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.042 -3.316 0.426 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.830 -4.465 1.533 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.776 -4.806 -0.213 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.418 -3.727 -1.216 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.387 -3.881 0.557 1.00 10.83 H new ATOM 0 HD13 ILE A 3 4.587 -2.823 -0.223 1.00 10.83 H new ATOM 56 N PHE A 4 4.504 -6.965 2.733 1.00 4.55 N ATOM 57 CA PHE A 4 3.383 -7.647 3.277 1.00 4.68 C ATOM 58 C PHE A 4 2.315 -6.617 3.687 1.00 5.30 C ATOM 59 O PHE A 4 2.613 -5.771 4.526 1.00 5.58 O ATOM 60 CB PHE A 4 3.768 -8.622 4.385 1.00 4.83 C ATOM 61 CG PHE A 4 4.867 -9.582 3.987 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.619 -10.550 3.033 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.127 -9.589 4.617 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.577 -11.551 2.738 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.069 -10.525 4.321 1.00 10.61 C ATOM 66 CZ PHE A 4 6.859 -11.515 3.318 1.00 8.90 C ATOM 0 H PHE A 4 4.849 -6.200 3.312 1.00 4.55 H new ATOM 0 HA PHE A 4 2.946 -8.288 2.511 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.089 -8.057 5.260 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.887 -9.192 4.679 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.678 -10.543 2.503 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.351 -8.832 5.354 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.321 -12.351 2.060 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.004 -10.517 4.862 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.640 -12.199 3.020 1.00 8.90 H new ATOM 76 N VAL A 5 1.099 -6.767 3.162 1.00 4.44 N ATOM 77 CA VAL A 5 0.071 -5.793 3.387 1.00 3.87 C ATOM 78 C VAL A 5 -1.002 -6.500 4.260 1.00 4.93 C ATOM 79 O VAL A 5 -1.600 -7.494 3.918 1.00 6.84 O ATOM 80 CB VAL A 5 -0.502 -5.164 2.139 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.658 -4.201 2.490 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.663 -4.529 1.341 1.00 9.13 C ATOM 0 H VAL A 5 0.818 -7.557 2.582 1.00 4.44 H new ATOM 0 HA VAL A 5 0.497 -4.928 3.895 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.964 -5.908 1.490 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.055 -3.760 1.575 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.448 -4.752 3.000 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.288 -3.411 3.143 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.273 -4.068 0.434 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.152 -3.771 1.952 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.385 -5.301 1.074 1.00 9.13 H new ATOM 92 N LYS A 6 -1.255 -5.944 5.490 1.00 6.04 N ATOM 93 CA LYS A 6 -2.240 -6.378 6.462 1.00 6.12 C ATOM 94 C LYS A 6 -3.509 -5.600 6.343 1.00 6.57 C ATOM 95 O LYS A 6 -3.576 -4.417 6.606 1.00 5.76 O ATOM 96 CB LYS A 6 -1.652 -6.262 7.903 1.00 7.45 C ATOM 97 CG LYS A 6 -0.255 -6.970 7.912 1.00 11.12 C ATOM 98 CD LYS A 6 0.318 -7.235 9.325 1.00 14.54 C ATOM 99 CE LYS A 6 -0.284 -8.424 10.117 1.00 18.84 C ATOM 100 NZ LYS A 6 0.308 -9.739 9.682 1.00 20.55 N ATOM 0 H LYS A 6 -0.729 -5.135 5.820 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.480 -7.422 6.260 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.551 -5.215 8.191 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.321 -6.728 8.627 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.339 -7.919 7.383 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.453 -6.357 7.355 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.391 -7.400 9.230 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.186 -6.331 9.919 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.106 -8.279 11.183 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.364 -8.446 9.975 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.217 -10.432 10.452 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.197 -10.086 8.842 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.314 -9.608 9.452 1.00 20.55 H new ATOM 114 N THR A 7 -4.562 -6.295 5.929 1.00 7.41 N ATOM 115 CA THR A 7 -5.814 -5.765 5.593 1.00 7.48 C ATOM 116 C THR A 7 -6.801 -5.735 6.794 1.00 8.75 C ATOM 117 O THR A 7 -6.576 -6.224 7.920 1.00 8.58 O ATOM 118 CB THR A 7 -6.475 -6.465 4.355 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.194 -7.682 4.679 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.368 -6.940 3.344 1.00 9.17 C ATOM 0 H THR A 7 -4.528 -7.309 5.823 1.00 7.41 H new ATOM 0 HA THR A 7 -5.606 -4.734 5.308 1.00 7.48 H new ATOM 0 HB THR A 7 -7.156 -5.714 3.955 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.152 -7.547 4.523 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.840 -7.424 2.489 1.00 9.17 H new ATOM 0 HG22 THR A 7 -4.794 -6.079 3.002 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.702 -7.647 3.839 1.00 9.17 H new ATOM 128 N LEU A 8 -7.974 -5.016 6.621 1.00 9.84 N ATOM 129 CA LEU A 8 -8.960 -4.880 7.728 1.00 14.15 C ATOM 130 C LEU A 8 -9.693 -6.174 7.991 1.00 17.37 C ATOM 131 O LEU A 8 -10.200 -6.425 9.083 1.00 17.01 O ATOM 132 CB LEU A 8 -10.034 -3.759 7.544 1.00 16.63 C ATOM 133 CG LEU A 8 -9.509 -2.375 7.495 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.611 -1.447 6.926 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.952 -1.898 8.896 1.00 18.59 C ATOM 0 H LEU A 8 -8.237 -4.545 5.755 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.333 -4.596 8.573 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.583 -3.954 6.623 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.750 -3.829 8.363 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.647 -2.334 6.829 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.239 -0.423 6.884 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.882 -1.776 5.923 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.489 -1.487 7.570 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.578 -0.878 8.811 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.752 -1.931 9.636 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.142 -2.556 9.209 1.00 18.59 H new ATOM 147 N THR A 9 -9.706 -7.099 6.977 1.00 18.33 N ATOM 148 CA THR A 9 -10.327 -8.367 7.069 1.00 19.24 C ATOM 149 C THR A 9 -9.364 -9.493 7.437 1.00 19.48 C ATOM 150 O THR A 9 -9.673 -10.666 7.403 1.00 23.14 O ATOM 151 CB THR A 9 -11.010 -8.791 5.841 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.249 -8.540 4.692 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.246 -7.892 5.644 1.00 19.70 C ATOM 0 H THR A 9 -9.262 -6.933 6.074 1.00 18.33 H new ATOM 0 HA THR A 9 -11.055 -8.210 7.865 1.00 19.24 H new ATOM 0 HB THR A 9 -11.219 -9.855 5.954 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.743 -8.840 3.901 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.771 -8.189 4.736 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.913 -7.998 6.500 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.930 -6.853 5.557 1.00 19.70 H new ATOM 161 N GLY A 10 -8.107 -9.120 7.859 1.00 19.43 N ATOM 162 CA GLY A 10 -7.174 -9.985 8.562 1.00 18.74 C ATOM 163 C GLY A 10 -6.422 -10.919 7.590 1.00 17.62 C ATOM 164 O GLY A 10 -5.806 -11.839 8.059 1.00 19.74 O ATOM 0 H GLY A 10 -7.736 -8.183 7.701 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.456 -9.376 9.111 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.714 -10.582 9.297 1.00 18.74 H new ATOM 168 N LYS A 11 -6.513 -10.656 6.324 1.00 13.56 N ATOM 169 CA LYS A 11 -5.699 -11.320 5.371 1.00 11.91 C ATOM 170 C LYS A 11 -4.309 -10.632 5.465 1.00 10.18 C ATOM 171 O LYS A 11 -4.090 -9.528 5.955 1.00 9.10 O ATOM 172 CB LYS A 11 -6.263 -11.096 3.891 1.00 13.43 C ATOM 173 CG LYS A 11 -7.468 -11.992 3.495 1.00 16.69 C ATOM 174 CD LYS A 11 -7.951 -11.930 2.099 1.00 17.92 C ATOM 175 CE LYS A 11 -6.889 -12.530 1.119 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.217 -12.523 -0.322 1.00 21.93 N ATOM 0 H LYS A 11 -7.157 -9.972 5.927 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.666 -12.392 5.568 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.559 -10.052 3.787 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -5.454 -11.270 3.182 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -7.199 -13.026 3.710 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -8.302 -11.737 4.148 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.888 -12.479 2.008 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.161 -10.895 1.827 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.957 -11.982 1.255 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.700 -13.561 1.417 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.400 -12.868 -0.866 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.035 -13.142 -0.495 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.447 -11.554 -0.621 1.00 21.93 H new ATOM 190 N THR A 12 -3.271 -11.325 5.079 1.00 9.63 N ATOM 191 CA THR A 12 -1.947 -10.713 4.920 1.00 9.85 C ATOM 192 C THR A 12 -1.512 -10.963 3.506 1.00 11.66 C ATOM 193 O THR A 12 -1.139 -12.062 3.106 1.00 12.33 O ATOM 194 CB THR A 12 -0.838 -10.984 5.996 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.305 -10.609 7.274 1.00 10.91 O ATOM 196 CG2 THR A 12 0.404 -10.145 5.742 1.00 9.63 C ATOM 0 H THR A 12 -3.302 -12.322 4.864 1.00 9.63 H new ATOM 0 HA THR A 12 -2.080 -9.651 5.128 1.00 9.85 H new ATOM 0 HB THR A 12 -0.601 -12.046 5.940 1.00 10.85 H new ATOM 0 HG1 THR A 12 -2.192 -10.201 7.191 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.150 -10.359 6.507 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.811 -10.386 4.760 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.142 -9.088 5.777 1.00 9.63 H new ATOM 204 N ILE A 13 -1.629 -9.884 2.654 1.00 10.42 N ATOM 205 CA ILE A 13 -1.448 -10.098 1.225 1.00 11.84 C ATOM 206 C ILE A 13 -0.047 -9.838 0.817 1.00 10.55 C ATOM 207 O ILE A 13 0.471 -8.761 1.019 1.00 11.92 O ATOM 208 CB ILE A 13 -2.447 -9.482 0.301 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.576 -8.010 0.461 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.802 -10.176 0.635 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.642 -7.411 -0.476 1.00 16.46 C ATOM 0 H ILE A 13 -1.836 -8.926 2.937 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.668 -11.158 1.099 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.131 -9.628 -0.732 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.834 -7.780 1.495 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.614 -7.539 0.261 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.585 -9.773 -0.007 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.712 -11.249 0.467 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.057 -9.992 1.679 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.698 -6.334 -0.321 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.372 -7.615 -1.512 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.611 -7.860 -0.259 1.00 16.46 H new ATOM 223 N THR A 14 0.633 -10.891 0.203 1.00 9.39 N ATOM 224 CA THR A 14 2.057 -10.713 -0.194 1.00 9.63 C ATOM 225 C THR A 14 2.094 -10.035 -1.514 1.00 11.20 C ATOM 226 O THR A 14 1.412 -10.468 -2.446 1.00 11.63 O ATOM 227 CB THR A 14 2.769 -12.035 -0.516 1.00 10.38 C ATOM 228 OG1 THR A 14 2.838 -12.814 0.606 1.00 16.30 O ATOM 229 CG2 THR A 14 4.249 -11.835 -0.990 1.00 11.66 C ATOM 0 H THR A 14 0.231 -11.805 -0.007 1.00 9.39 H new ATOM 0 HA THR A 14 2.525 -10.189 0.639 1.00 9.63 H new ATOM 0 HB THR A 14 2.186 -12.495 -1.314 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.292 -13.656 0.392 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.697 -12.806 -1.202 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.263 -11.224 -1.893 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.818 -11.336 -0.206 1.00 11.66 H new ATOM 237 N LEU A 15 2.938 -9.017 -1.782 1.00 8.29 N ATOM 238 CA LEU A 15 2.977 -8.287 -3.055 1.00 9.03 C ATOM 239 C LEU A 15 4.426 -8.129 -3.449 1.00 8.59 C ATOM 240 O LEU A 15 5.262 -7.628 -2.680 1.00 7.79 O ATOM 241 CB LEU A 15 2.516 -6.831 -2.915 1.00 11.08 C ATOM 242 CG LEU A 15 0.988 -6.650 -2.654 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.667 -5.182 -2.263 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.068 -7.232 -3.772 1.00 15.27 C ATOM 0 H LEU A 15 3.621 -8.678 -1.105 1.00 8.29 H new ATOM 0 HA LEU A 15 2.347 -8.842 -3.750 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.067 -6.367 -2.097 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.781 -6.292 -3.824 1.00 11.08 H new ATOM 0 HG LEU A 15 0.739 -7.271 -1.794 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.403 -5.078 -2.086 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.212 -4.919 -1.356 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.967 -4.516 -3.072 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.976 -7.062 -3.509 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.289 -6.738 -4.718 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.248 -8.302 -3.871 1.00 15.27 H new ATOM 256 N GLU A 16 4.805 -8.437 -4.698 1.00 11.04 N ATOM 257 CA GLU A 16 6.200 -8.232 -5.160 1.00 11.50 C ATOM 258 C GLU A 16 6.362 -6.877 -5.799 1.00 10.13 C ATOM 259 O GLU A 16 5.597 -6.439 -6.632 1.00 9.83 O ATOM 260 CB GLU A 16 6.499 -9.440 -6.128 1.00 17.22 C ATOM 261 CG GLU A 16 6.424 -10.877 -5.357 1.00 23.33 C ATOM 262 CD GLU A 16 6.948 -11.995 -6.266 1.00 26.99 C ATOM 263 OE1 GLU A 16 6.584 -12.074 -7.457 1.00 28.86 O ATOM 264 OE2 GLU A 16 7.679 -12.816 -5.646 1.00 28.90 O ATOM 0 H GLU A 16 4.179 -8.825 -5.404 1.00 11.04 H new ATOM 0 HA GLU A 16 6.922 -8.226 -4.344 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.783 -9.432 -6.949 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.489 -9.316 -6.567 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.013 -10.837 -4.441 1.00 23.33 H new ATOM 0 HG3 GLU A 16 5.395 -11.088 -5.065 1.00 23.33 H new ATOM 271 N VAL A 17 7.358 -6.119 -5.366 1.00 8.99 N ATOM 272 CA VAL A 17 7.486 -4.707 -5.737 1.00 8.85 C ATOM 273 C VAL A 17 8.961 -4.480 -5.983 1.00 8.04 C ATOM 274 O VAL A 17 9.740 -5.362 -5.690 1.00 8.99 O ATOM 275 CB VAL A 17 6.893 -3.642 -4.702 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.406 -3.858 -4.539 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.615 -3.773 -3.359 1.00 10.54 C ATOM 0 H VAL A 17 8.099 -6.457 -4.751 1.00 8.99 H new ATOM 0 HA VAL A 17 6.869 -4.531 -6.618 1.00 8.85 H new ATOM 0 HB VAL A 17 7.052 -2.633 -5.083 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.008 -3.130 -3.833 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.913 -3.736 -5.503 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.224 -4.865 -4.163 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.209 -3.046 -2.655 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.471 -4.779 -2.965 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.680 -3.587 -3.499 1.00 10.54 H new ATOM 287 N GLU A 18 9.323 -3.317 -6.551 1.00 7.29 N ATOM 288 CA GLU A 18 10.678 -2.821 -6.591 1.00 7.08 C ATOM 289 C GLU A 18 10.554 -1.447 -5.888 1.00 6.45 C ATOM 290 O GLU A 18 9.539 -0.802 -5.858 1.00 5.28 O ATOM 291 CB GLU A 18 11.199 -2.572 -8.057 1.00 10.28 C ATOM 292 CG GLU A 18 11.166 -3.732 -9.054 1.00 12.65 C ATOM 293 CD GLU A 18 11.862 -4.885 -8.375 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.892 -4.736 -7.691 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.338 -6.034 -8.575 1.00 18.17 O ATOM 0 H GLU A 18 8.653 -2.693 -7.001 1.00 7.29 H new ATOM 0 HA GLU A 18 11.372 -3.529 -6.138 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.616 -1.755 -8.481 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.230 -2.225 -7.987 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.140 -3.994 -9.314 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.671 -3.463 -9.982 1.00 12.65 H new ATOM 302 N PRO A 19 11.677 -0.976 -5.284 1.00 7.24 N ATOM 303 CA PRO A 19 11.636 0.286 -4.559 1.00 7.07 C ATOM 304 C PRO A 19 11.441 1.574 -5.367 1.00 6.65 C ATOM 305 O PRO A 19 11.035 2.514 -4.687 1.00 6.37 O ATOM 306 CB PRO A 19 12.896 0.256 -3.715 1.00 7.61 C ATOM 307 CG PRO A 19 13.845 -0.492 -4.606 1.00 8.16 C ATOM 308 CD PRO A 19 12.929 -1.619 -5.184 1.00 7.49 C ATOM 0 HA PRO A 19 10.719 0.344 -3.972 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.257 1.258 -3.483 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.739 -0.254 -2.765 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.254 0.144 -5.391 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.691 -0.898 -4.051 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.282 -1.972 -6.153 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.888 -2.486 -4.525 1.00 7.49 H new ATOM 316 N SER A 20 11.478 1.516 -6.774 1.00 6.80 N ATOM 317 CA SER A 20 11.117 2.724 -7.537 1.00 6.28 C ATOM 318 C SER A 20 9.635 2.793 -7.950 1.00 8.45 C ATOM 319 O SER A 20 9.094 3.782 -8.467 1.00 7.26 O ATOM 320 CB SER A 20 11.888 2.902 -8.872 1.00 8.57 C ATOM 321 OG SER A 20 13.323 2.731 -8.728 1.00 11.13 O ATOM 0 H SER A 20 11.737 0.699 -7.328 1.00 6.80 H new ATOM 0 HA SER A 20 11.377 3.501 -6.818 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.514 2.182 -9.600 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.685 3.895 -9.272 1.00 8.57 H new ATOM 0 HG SER A 20 13.756 2.852 -9.599 1.00 11.13 H new ATOM 327 N ASP A 21 8.854 1.741 -7.545 1.00 7.50 N ATOM 328 CA ASP A 21 7.431 1.774 -7.552 1.00 7.70 C ATOM 329 C ASP A 21 6.868 2.895 -6.741 1.00 7.08 C ATOM 330 O ASP A 21 7.421 3.341 -5.753 1.00 8.11 O ATOM 331 CB ASP A 21 6.920 0.408 -7.019 1.00 11.00 C ATOM 332 CG ASP A 21 7.235 -0.714 -8.036 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.437 -0.483 -9.217 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.228 -1.910 -7.593 1.00 18.03 O ATOM 0 H ASP A 21 9.240 0.859 -7.209 1.00 7.50 H new ATOM 0 HA ASP A 21 7.094 1.949 -8.574 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.391 0.184 -6.062 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.846 0.457 -6.842 1.00 11.00 H new ATOM 339 N THR A 22 5.679 3.359 -7.166 1.00 5.37 N ATOM 340 CA THR A 22 4.877 4.229 -6.301 1.00 6.01 C ATOM 341 C THR A 22 3.864 3.532 -5.502 1.00 8.01 C ATOM 342 O THR A 22 3.577 2.393 -5.664 1.00 8.11 O ATOM 343 CB THR A 22 4.135 5.347 -7.064 1.00 8.92 C ATOM 344 OG1 THR A 22 3.256 4.834 -8.070 1.00 10.22 O ATOM 345 CG2 THR A 22 5.074 6.242 -7.783 1.00 9.65 C ATOM 0 H THR A 22 5.266 3.152 -8.075 1.00 5.37 H new ATOM 0 HA THR A 22 5.638 4.649 -5.643 1.00 6.01 H new ATOM 0 HB THR A 22 3.579 5.880 -6.293 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.808 5.578 -8.524 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.511 7.015 -8.307 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.752 6.708 -7.068 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.650 5.662 -8.503 1.00 9.65 H new ATOM 353 N ILE A 23 3.413 4.211 -4.426 1.00 8.32 N ATOM 354 CA ILE A 23 2.336 3.821 -3.519 1.00 9.92 C ATOM 355 C ILE A 23 1.118 3.540 -4.275 1.00 10.01 C ATOM 356 O ILE A 23 0.512 2.518 -4.129 1.00 8.71 O ATOM 357 CB ILE A 23 2.196 4.914 -2.460 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.550 5.205 -1.610 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.097 4.532 -1.453 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.037 4.000 -0.807 1.00 12.30 C ATOM 0 H ILE A 23 3.826 5.105 -4.158 1.00 8.32 H new ATOM 0 HA ILE A 23 2.558 2.891 -2.995 1.00 9.92 H new ATOM 0 HB ILE A 23 1.953 5.818 -3.019 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.339 5.518 -2.294 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.370 6.037 -0.929 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.004 5.316 -0.702 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.148 4.416 -1.977 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.360 3.593 -0.966 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.944 4.267 -0.265 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.266 3.699 -0.098 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.249 3.173 -1.485 1.00 12.30 H new ATOM 372 N GLU A 24 0.778 4.387 -5.257 1.00 9.54 N ATOM 373 CA GLU A 24 -0.220 4.086 -6.266 1.00 11.81 C ATOM 374 C GLU A 24 -0.083 2.827 -7.014 1.00 11.14 C ATOM 375 O GLU A 24 -1.041 2.091 -7.199 1.00 10.62 O ATOM 376 CB GLU A 24 -0.255 5.317 -7.292 1.00 19.24 C ATOM 377 CG GLU A 24 -1.475 5.203 -8.224 1.00 27.76 C ATOM 378 CD GLU A 24 -1.483 6.209 -9.325 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.554 6.116 -10.180 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.382 7.125 -9.403 1.00 34.80 O ATOM 0 H GLU A 24 1.200 5.309 -5.365 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.148 3.940 -5.712 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.296 6.257 -6.741 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.661 5.333 -7.882 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.498 4.203 -8.657 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.384 5.316 -7.634 1.00 27.76 H new ATOM 387 N ASN A 25 1.163 2.550 -7.495 1.00 9.43 N ATOM 388 CA ASN A 25 1.552 1.379 -8.217 1.00 10.96 C ATOM 389 C ASN A 25 1.335 0.139 -7.301 1.00 9.68 C ATOM 390 O ASN A 25 0.719 -0.849 -7.752 1.00 9.33 O ATOM 391 CB ASN A 25 2.942 1.490 -8.839 1.00 16.78 C ATOM 392 CG ASN A 25 3.099 0.502 -9.904 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.469 -0.659 -9.631 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.695 0.916 -11.133 1.00 24.70 N ATOM 0 H ASN A 25 1.941 3.196 -7.363 1.00 9.43 H new ATOM 0 HA ASN A 25 0.915 1.257 -9.093 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.090 2.493 -9.239 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.704 1.336 -8.075 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.680 0.259 -11.913 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.407 1.884 -11.276 1.00 24.70 H new ATOM 401 N VAL A 26 1.654 0.186 -5.993 1.00 6.52 N ATOM 402 CA VAL A 26 1.215 -0.822 -5.058 1.00 5.53 C ATOM 403 C VAL A 26 -0.241 -0.957 -4.942 1.00 4.42 C ATOM 404 O VAL A 26 -0.756 -2.058 -4.980 1.00 3.40 O ATOM 405 CB VAL A 26 1.997 -0.547 -3.716 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.539 -1.422 -2.532 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.442 -0.947 -4.064 1.00 8.12 C ATOM 0 H VAL A 26 2.219 0.925 -5.575 1.00 6.52 H new ATOM 0 HA VAL A 26 1.461 -1.821 -5.419 1.00 5.53 H new ATOM 0 HB VAL A 26 1.847 0.485 -3.398 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.125 -1.172 -1.647 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.483 -1.239 -2.332 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.685 -2.474 -2.779 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.081 -0.795 -3.194 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.469 -1.997 -4.355 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.801 -0.332 -4.890 1.00 8.12 H new ATOM 417 N LYS A 27 -0.945 0.176 -4.855 1.00 2.64 N ATOM 418 CA LYS A 27 -2.446 0.225 -4.855 1.00 4.14 C ATOM 419 C LYS A 27 -3.084 -0.521 -6.063 1.00 5.58 C ATOM 420 O LYS A 27 -4.100 -1.224 -5.957 1.00 4.11 O ATOM 421 CB LYS A 27 -3.139 1.655 -4.731 1.00 3.97 C ATOM 422 CG LYS A 27 -2.831 2.346 -3.427 1.00 7.45 C ATOM 423 CD LYS A 27 -3.460 3.775 -3.210 1.00 9.02 C ATOM 424 CE LYS A 27 -3.117 4.400 -1.844 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.761 5.726 -1.801 1.00 15.47 N ATOM 0 H LYS A 27 -0.509 1.095 -4.782 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.654 -0.292 -3.918 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.810 2.285 -5.557 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.218 1.540 -4.829 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.166 1.701 -2.614 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.748 2.435 -3.338 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.113 4.439 -4.001 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.543 3.704 -3.306 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.477 3.770 -1.031 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.038 4.492 -1.722 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.190 6.371 -1.218 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.837 6.107 -2.766 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.711 5.637 -1.388 1.00 15.47 H new ATOM 439 N ALA A 28 -2.517 -0.326 -7.266 1.00 6.61 N ATOM 440 CA ALA A 28 -2.839 -1.044 -8.466 1.00 7.74 C ATOM 441 C ALA A 28 -2.506 -2.537 -8.507 1.00 9.17 C ATOM 442 O ALA A 28 -3.238 -3.302 -9.154 1.00 11.45 O ATOM 443 CB ALA A 28 -2.217 -0.322 -9.640 1.00 7.68 C ATOM 0 H ALA A 28 -1.790 0.374 -7.412 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.928 -1.047 -8.508 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.452 -0.855 -10.561 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.614 0.692 -9.696 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.135 -0.281 -9.511 1.00 7.68 H new ATOM 449 N LYS A 29 -1.544 -3.014 -7.685 1.00 8.96 N ATOM 450 CA LYS A 29 -1.269 -4.458 -7.461 1.00 7.90 C ATOM 451 C LYS A 29 -2.191 -5.044 -6.503 1.00 6.92 C ATOM 452 O LYS A 29 -2.484 -6.255 -6.513 1.00 6.87 O ATOM 453 CB LYS A 29 0.165 -4.693 -6.971 1.00 10.28 C ATOM 454 CG LYS A 29 1.272 -4.480 -8.043 1.00 14.94 C ATOM 455 CD LYS A 29 2.688 -4.625 -7.426 1.00 19.69 C ATOM 456 CE LYS A 29 3.747 -4.600 -8.431 1.00 22.63 C ATOM 457 NZ LYS A 29 3.807 -5.710 -9.406 1.00 24.98 N ATOM 0 H LYS A 29 -0.927 -2.402 -7.150 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.404 -4.942 -8.428 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.360 -4.025 -6.132 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.240 -5.712 -6.591 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.147 -5.205 -8.847 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.166 -3.490 -8.487 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.852 -3.819 -6.711 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.743 -5.561 -6.870 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.654 -3.669 -8.991 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.703 -4.563 -7.908 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.616 -5.568 -10.044 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.920 -6.611 -8.899 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.928 -5.732 -9.961 1.00 24.98 H new ATOM 471 N ILE A 30 -2.708 -4.294 -5.502 1.00 4.57 N ATOM 472 CA ILE A 30 -3.834 -4.649 -4.646 1.00 5.58 C ATOM 473 C ILE A 30 -5.155 -4.685 -5.461 1.00 7.26 C ATOM 474 O ILE A 30 -6.012 -5.510 -5.194 1.00 9.46 O ATOM 475 CB ILE A 30 -3.942 -3.804 -3.403 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.659 -3.981 -2.534 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.187 -4.048 -2.571 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.585 -3.068 -1.309 1.00 2.00 C ATOM 0 H ILE A 30 -2.321 -3.380 -5.268 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.640 -5.656 -4.276 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.033 -2.774 -3.749 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.602 -5.017 -2.202 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.785 -3.798 -3.159 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.175 -3.395 -1.699 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.072 -3.837 -3.171 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.209 -5.088 -2.245 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.660 -3.262 -0.766 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.606 -2.026 -1.630 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.436 -3.264 -0.657 1.00 2.00 H new ATOM 490 N GLN A 31 -5.377 -3.674 -6.393 1.00 7.06 N ATOM 491 CA GLN A 31 -6.519 -3.766 -7.258 1.00 8.67 C ATOM 492 C GLN A 31 -6.568 -5.007 -8.064 1.00 10.90 C ATOM 493 O GLN A 31 -7.575 -5.710 -8.231 1.00 9.63 O ATOM 494 CB GLN A 31 -6.577 -2.542 -8.227 1.00 9.12 C ATOM 495 CG GLN A 31 -7.906 -2.402 -8.953 1.00 10.76 C ATOM 496 CD GLN A 31 -8.181 -1.106 -9.782 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.278 -0.282 -9.988 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.486 -0.855 -10.167 1.00 14.76 N ATOM 0 H GLN A 31 -4.788 -2.851 -6.523 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.380 -3.777 -6.590 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.385 -1.631 -7.660 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.778 -2.634 -8.963 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.004 -3.252 -9.628 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.698 -2.492 -8.210 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.213 -1.548 -9.987 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.721 0.023 -10.631 1.00 14.76 H new ATOM 507 N ASP A 32 -5.376 -5.378 -8.534 1.00 10.93 N ATOM 508 CA ASP A 32 -5.117 -6.603 -9.192 1.00 14.01 C ATOM 509 C ASP A 32 -5.478 -7.826 -8.363 1.00 14.04 C ATOM 510 O ASP A 32 -5.946 -8.798 -8.960 1.00 13.39 O ATOM 511 CB ASP A 32 -3.594 -6.662 -9.616 1.00 18.01 C ATOM 512 CG ASP A 32 -3.221 -7.916 -10.322 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.488 -7.925 -11.556 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.496 -8.791 -9.776 1.00 26.29 O ATOM 0 H ASP A 32 -4.548 -4.789 -8.449 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.760 -6.632 -10.072 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.372 -5.812 -10.261 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.973 -6.558 -8.726 1.00 18.01 H new ATOM 519 N LYS A 33 -5.165 -7.902 -7.073 1.00 14.22 N ATOM 520 CA LYS A 33 -5.362 -9.050 -6.226 1.00 14.00 C ATOM 521 C LYS A 33 -6.687 -9.109 -5.523 1.00 12.37 C ATOM 522 O LYS A 33 -7.282 -10.177 -5.586 1.00 12.17 O ATOM 523 CB LYS A 33 -4.144 -9.051 -5.237 1.00 18.62 C ATOM 524 CG LYS A 33 -4.152 -10.247 -4.202 1.00 24.00 C ATOM 525 CD LYS A 33 -3.062 -10.180 -3.133 1.00 27.61 C ATOM 526 CE LYS A 33 -1.669 -10.227 -3.706 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.283 -11.554 -4.253 1.00 30.06 N ATOM 0 H LYS A 33 -4.746 -7.117 -6.574 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.398 -9.953 -6.835 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.221 -9.091 -5.815 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.135 -8.110 -4.688 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -5.123 -10.275 -3.708 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.046 -11.183 -4.750 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.181 -9.262 -2.558 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.191 -11.010 -2.438 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.588 -9.482 -4.498 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.958 -9.945 -2.929 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.314 -11.506 -4.628 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.327 -12.267 -3.497 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.937 -11.818 -5.017 1.00 30.06 H new ATOM 541 N GLU A 34 -7.152 -7.956 -4.986 1.00 10.11 N ATOM 542 CA GLU A 34 -8.371 -7.882 -4.107 1.00 10.07 C ATOM 543 C GLU A 34 -9.466 -7.117 -4.785 1.00 9.32 C ATOM 544 O GLU A 34 -10.588 -7.222 -4.348 1.00 11.61 O ATOM 545 CB GLU A 34 -8.033 -7.095 -2.863 1.00 14.77 C ATOM 546 CG GLU A 34 -7.104 -7.855 -1.979 1.00 18.75 C ATOM 547 CD GLU A 34 -7.735 -9.062 -1.257 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.623 -8.892 -0.388 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.164 -10.198 -1.512 1.00 25.19 O ATOM 0 H GLU A 34 -6.706 -7.052 -5.141 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.685 -8.902 -3.886 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.577 -6.145 -3.143 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.948 -6.861 -2.318 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.264 -8.207 -2.577 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.699 -7.174 -1.231 1.00 18.75 H new ATOM 556 N GLY A 35 -9.188 -6.461 -5.912 1.00 7.22 N ATOM 557 CA GLY A 35 -10.237 -5.944 -6.723 1.00 6.29 C ATOM 558 C GLY A 35 -10.630 -4.508 -6.316 1.00 6.93 C ATOM 559 O GLY A 35 -11.578 -3.978 -6.912 1.00 7.41 O ATOM 0 H GLY A 35 -8.246 -6.287 -6.263 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.925 -5.952 -7.767 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.109 -6.594 -6.646 1.00 6.29 H new ATOM 563 N ILE A 36 -9.949 -3.877 -5.386 1.00 5.86 N ATOM 564 CA ILE A 36 -10.328 -2.593 -4.864 1.00 6.07 C ATOM 565 C ILE A 36 -9.684 -1.455 -5.717 1.00 6.36 C ATOM 566 O ILE A 36 -8.480 -1.491 -5.837 1.00 6.18 O ATOM 567 CB ILE A 36 -9.807 -2.432 -3.416 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.328 -3.555 -2.497 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.278 -1.155 -2.824 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.484 -3.719 -1.221 1.00 9.49 C ATOM 0 H ILE A 36 -9.099 -4.254 -4.966 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.416 -2.528 -4.892 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.719 -2.463 -3.481 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.360 -3.342 -2.220 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.333 -4.496 -3.047 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.899 -1.064 -1.806 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.914 -0.320 -3.423 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.368 -1.141 -2.808 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.897 -4.523 -0.612 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.457 -3.961 -1.493 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.500 -2.789 -0.652 1.00 9.49 H new ATOM 582 N PRO A 37 -10.350 -0.471 -6.351 1.00 8.65 N ATOM 583 CA PRO A 37 -9.722 0.752 -6.874 1.00 9.18 C ATOM 584 C PRO A 37 -8.806 1.582 -5.978 1.00 9.85 C ATOM 585 O PRO A 37 -9.326 1.730 -4.878 1.00 8.51 O ATOM 586 CB PRO A 37 -10.861 1.545 -7.521 1.00 11.42 C ATOM 587 CG PRO A 37 -11.998 0.520 -7.712 1.00 9.27 C ATOM 588 CD PRO A 37 -11.848 -0.439 -6.517 1.00 8.33 C ATOM 0 HA PRO A 37 -8.950 0.441 -7.577 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.177 2.372 -6.886 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.552 1.975 -8.474 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.974 1.004 -7.714 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -11.903 -0.008 -8.661 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.353 -0.067 -5.625 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.260 -1.426 -6.728 1.00 8.33 H new ATOM 596 N PRO A 38 -7.658 2.100 -6.374 1.00 8.71 N ATOM 597 CA PRO A 38 -6.807 2.985 -5.526 1.00 9.08 C ATOM 598 C PRO A 38 -7.508 4.067 -4.723 1.00 9.28 C ATOM 599 O PRO A 38 -7.134 4.346 -3.584 1.00 6.50 O ATOM 600 CB PRO A 38 -5.855 3.569 -6.561 1.00 10.31 C ATOM 601 CG PRO A 38 -5.592 2.519 -7.626 1.00 10.81 C ATOM 602 CD PRO A 38 -6.967 1.749 -7.634 1.00 12.00 C ATOM 0 HA PRO A 38 -6.349 2.418 -4.715 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.287 4.463 -7.010 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.920 3.870 -6.088 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.362 2.963 -8.595 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.757 1.869 -7.367 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.567 2.037 -8.497 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -6.808 0.673 -7.701 1.00 12.00 H new ATOM 610 N ASP A 39 -8.568 4.665 -5.234 1.00 11.20 N ATOM 611 CA ASP A 39 -9.519 5.608 -4.650 1.00 14.96 C ATOM 612 C ASP A 39 -10.064 5.111 -3.362 1.00 13.99 C ATOM 613 O ASP A 39 -10.393 5.928 -2.498 1.00 13.75 O ATOM 614 CB ASP A 39 -10.611 5.864 -5.721 1.00 24.16 C ATOM 615 CG ASP A 39 -10.011 6.493 -6.918 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.955 7.753 -6.994 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.703 5.784 -7.925 1.00 34.22 O ATOM 0 H ASP A 39 -8.821 4.477 -6.204 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.033 6.549 -4.393 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.089 4.924 -5.996 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.388 6.510 -5.312 1.00 24.16 H new ATOM 622 N GLN A 40 -10.249 3.783 -3.178 1.00 11.60 N ATOM 623 CA GLN A 40 -10.764 3.202 -1.908 1.00 10.76 C ATOM 624 C GLN A 40 -9.724 2.565 -1.000 1.00 8.01 C ATOM 625 O GLN A 40 -10.061 1.800 -0.087 1.00 8.96 O ATOM 626 CB GLN A 40 -11.858 2.176 -2.080 1.00 11.14 C ATOM 627 CG GLN A 40 -13.025 2.808 -2.857 1.00 14.85 C ATOM 628 CD GLN A 40 -14.094 1.821 -3.176 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.650 1.074 -2.336 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.324 1.637 -4.484 1.00 18.16 N ATOM 0 H GLN A 40 -10.049 3.087 -3.896 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.153 4.104 -1.437 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.477 1.307 -2.616 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.201 1.825 -1.107 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.450 3.623 -2.271 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.648 3.244 -3.782 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.874 2.242 -5.171 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.949 0.892 -4.792 1.00 18.16 H new ATOM 639 N GLN A 41 -8.462 2.997 -1.207 1.00 6.52 N ATOM 640 CA GLN A 41 -7.426 2.515 -0.348 1.00 3.87 C ATOM 641 C GLN A 41 -6.670 3.676 0.292 1.00 4.79 C ATOM 642 O GLN A 41 -6.151 4.533 -0.393 1.00 6.34 O ATOM 643 CB GLN A 41 -6.397 1.644 -1.224 1.00 4.20 C ATOM 644 CG GLN A 41 -7.102 0.525 -2.070 1.00 3.20 C ATOM 645 CD GLN A 41 -6.055 -0.360 -2.760 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.992 -0.525 -2.154 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.299 -0.874 -3.950 1.00 7.13 N ATOM 0 H GLN A 41 -8.170 3.650 -1.935 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.872 1.910 0.442 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.848 2.306 -1.894 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.665 1.183 -0.561 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.735 -0.084 -1.424 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.753 0.980 -2.817 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.196 -0.705 -4.404 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.590 -1.441 -4.416 1.00 7.13 H new ATOM 656 N ARG A 42 -6.489 3.627 1.623 1.00 5.73 N ATOM 657 CA ARG A 42 -5.311 4.285 2.196 1.00 6.97 C ATOM 658 C ARG A 42 -4.240 3.228 2.461 1.00 7.15 C ATOM 659 O ARG A 42 -4.489 2.144 2.972 1.00 7.33 O ATOM 660 CB ARG A 42 -5.687 4.936 3.548 1.00 13.23 C ATOM 661 CG ARG A 42 -6.673 5.964 3.347 1.00 21.27 C ATOM 662 CD ARG A 42 -6.969 6.733 4.609 1.00 26.14 C ATOM 663 NE ARG A 42 -8.141 7.602 4.392 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.203 8.849 3.904 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.203 9.378 3.184 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.337 9.533 4.113 1.00 36.39 N ATOM 0 H ARG A 42 -7.108 3.164 2.289 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.947 5.044 1.504 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.074 4.179 4.229 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.798 5.361 4.015 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.323 6.653 2.579 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.593 5.513 2.976 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.161 6.044 5.431 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.105 7.334 4.893 1.00 26.14 H new ATOM 0 HE ARG A 42 -9.038 7.193 4.652 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -6.365 8.828 2.994 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.280 10.330 2.826 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.106 9.101 4.625 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.430 10.485 3.760 1.00 36.39 H new ATOM 680 N LEU A 43 -2.927 3.637 2.259 1.00 4.65 N ATOM 681 CA LEU A 43 -1.847 2.719 2.450 1.00 3.51 C ATOM 682 C LEU A 43 -1.012 3.355 3.508 1.00 5.56 C ATOM 683 O LEU A 43 -0.811 4.554 3.492 1.00 4.19 O ATOM 684 CB LEU A 43 -1.010 2.339 1.254 1.00 3.74 C ATOM 685 CG LEU A 43 -1.740 1.498 0.235 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.789 0.940 -0.792 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.631 0.365 0.658 1.00 6.41 C ATOM 0 H LEU A 43 -2.650 4.576 1.974 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.274 1.750 2.707 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.652 3.248 0.770 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.131 1.794 1.597 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.435 2.254 -0.131 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.343 0.339 -1.513 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.291 1.760 -1.310 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.044 0.317 -0.297 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.059 -0.110 -0.225 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.048 -0.367 1.217 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.433 0.749 1.289 1.00 6.41 H new ATOM 699 N ILE A 44 -0.678 2.512 4.515 1.00 4.58 N ATOM 700 CA ILE A 44 -0.238 2.899 5.836 1.00 5.55 C ATOM 701 C ILE A 44 1.005 2.146 6.241 1.00 5.46 C ATOM 702 O ILE A 44 1.059 0.934 6.370 1.00 6.04 O ATOM 703 CB ILE A 44 -1.331 2.666 6.797 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.692 3.343 6.382 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.909 3.034 8.196 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.605 4.858 6.386 1.00 13.90 C ATOM 0 H ILE A 44 -0.717 1.499 4.401 1.00 4.58 H new ATOM 0 HA ILE A 44 0.017 3.959 5.829 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.534 1.595 6.780 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.978 3.000 5.388 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.478 3.024 7.067 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.734 2.852 8.885 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.052 2.428 8.489 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.635 4.089 8.228 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.567 5.278 6.093 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.346 5.205 7.386 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.839 5.180 5.681 1.00 13.90 H new ATOM 718 N PHE A 45 2.127 2.841 6.531 1.00 6.75 N ATOM 719 CA PHE A 45 3.287 2.154 7.018 1.00 4.70 C ATOM 720 C PHE A 45 3.832 2.900 8.186 1.00 6.34 C ATOM 721 O PHE A 45 4.102 4.082 8.205 1.00 5.45 O ATOM 722 CB PHE A 45 4.368 2.081 5.872 1.00 5.51 C ATOM 723 CG PHE A 45 5.779 1.841 6.286 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.105 0.777 7.118 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.727 2.767 5.812 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.460 0.667 7.557 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.952 2.748 6.341 1.00 6.64 C ATOM 728 CZ PHE A 45 8.400 1.699 7.195 1.00 6.84 C ATOM 0 H PHE A 45 2.229 3.851 6.431 1.00 6.75 H new ATOM 0 HA PHE A 45 3.024 1.141 7.324 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.078 1.288 5.183 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.333 3.017 5.314 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.359 0.058 7.422 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.469 3.476 5.039 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.776 -0.177 8.152 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.629 3.558 6.113 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.416 1.677 7.561 1.00 6.84 H new ATOM 738 N ALA A 46 4.037 2.191 9.323 1.00 6.53 N ATOM 739 CA ALA A 46 4.522 2.713 10.590 1.00 7.15 C ATOM 740 C ALA A 46 3.688 3.816 11.129 1.00 9.00 C ATOM 741 O ALA A 46 4.019 4.931 11.536 1.00 11.15 O ATOM 742 CB ALA A 46 6.018 3.152 10.510 1.00 8.99 C ATOM 0 H ALA A 46 3.854 1.188 9.366 1.00 6.53 H new ATOM 0 HA ALA A 46 4.444 1.881 11.290 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.337 3.535 11.479 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.635 2.295 10.238 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.128 3.932 9.757 1.00 8.99 H new ATOM 748 N GLY A 47 2.413 3.539 11.073 1.00 9.35 N ATOM 749 CA GLY A 47 1.370 4.449 11.523 1.00 11.68 C ATOM 750 C GLY A 47 1.124 5.560 10.560 1.00 11.14 C ATOM 751 O GLY A 47 -0.064 5.954 10.458 1.00 13.93 O ATOM 0 H GLY A 47 2.053 2.658 10.707 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.446 3.891 11.672 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.650 4.867 12.490 1.00 11.68 H new ATOM 755 N LYS A 48 2.184 5.976 9.796 1.00 10.47 N ATOM 756 CA LYS A 48 2.161 7.022 8.723 1.00 8.82 C ATOM 757 C LYS A 48 1.375 6.811 7.355 1.00 7.68 C ATOM 758 O LYS A 48 1.408 5.683 6.812 1.00 6.47 O ATOM 759 CB LYS A 48 3.628 7.380 8.422 1.00 9.74 C ATOM 760 CG LYS A 48 3.882 8.752 7.830 1.00 14.14 C ATOM 761 CD LYS A 48 5.273 8.964 7.134 1.00 16.32 C ATOM 762 CE LYS A 48 6.386 9.122 8.153 1.00 20.04 C ATOM 763 NZ LYS A 48 7.730 9.027 7.469 1.00 23.92 N ATOM 0 H LYS A 48 3.114 5.575 9.917 1.00 10.47 H new ATOM 0 HA LYS A 48 1.542 7.803 9.165 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.196 7.298 9.349 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.027 6.633 7.736 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.099 8.960 7.100 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.781 9.491 8.625 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.490 8.115 6.486 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.232 9.848 6.498 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.293 10.083 8.659 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.302 8.350 8.918 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.487 9.136 8.174 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.819 8.100 7.006 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.810 9.779 6.755 1.00 23.92 H new ATOM 777 N GLN A 49 0.615 7.854 6.884 1.00 8.89 N ATOM 778 CA GLN A 49 -0.129 7.628 5.680 1.00 7.18 C ATOM 779 C GLN A 49 0.647 8.023 4.396 1.00 8.23 C ATOM 780 O GLN A 49 1.193 9.136 4.233 1.00 9.70 O ATOM 781 CB GLN A 49 -1.509 8.357 5.829 1.00 11.67 C ATOM 782 CG GLN A 49 -2.343 8.310 4.554 1.00 15.82 C ATOM 783 CD GLN A 49 -3.758 8.942 4.594 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.526 8.507 3.706 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.138 9.808 5.564 1.00 20.67 N ATOM 0 H GLN A 49 0.527 8.777 7.308 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.298 6.559 5.549 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.071 7.898 6.642 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.337 9.397 6.107 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.777 8.805 3.765 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.451 7.265 4.262 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.462 10.124 6.259 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.100 10.144 5.599 1.00 20.67 H new ATOM 794 N LEU A 50 0.633 7.163 3.378 1.00 6.51 N ATOM 795 CA LEU A 50 1.523 7.301 2.240 1.00 7.41 C ATOM 796 C LEU A 50 0.833 8.027 1.082 1.00 8.27 C ATOM 797 O LEU A 50 -0.283 7.668 0.627 1.00 8.34 O ATOM 798 CB LEU A 50 2.022 5.889 1.784 1.00 7.13 C ATOM 799 CG LEU A 50 2.696 5.119 2.982 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.934 3.598 2.645 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.085 5.728 3.438 1.00 9.11 C ATOM 0 H LEU A 50 0.007 6.359 3.324 1.00 6.51 H new ATOM 0 HA LEU A 50 2.380 7.902 2.543 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.183 5.309 1.399 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.736 5.997 0.968 1.00 7.13 H new ATOM 0 HG LEU A 50 1.982 5.228 3.798 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.400 3.105 3.498 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.979 3.120 2.427 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.588 3.516 1.777 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.485 5.143 4.266 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.786 5.701 2.603 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.942 6.760 3.759 1.00 9.11 H new ATOM 813 N GLU A 51 1.451 9.051 0.538 1.00 9.43 N ATOM 814 CA GLU A 51 0.993 9.787 -0.621 1.00 11.90 C ATOM 815 C GLU A 51 1.314 9.103 -1.975 1.00 11.49 C ATOM 816 O GLU A 51 2.449 8.704 -2.229 1.00 9.88 O ATOM 817 CB GLU A 51 1.380 11.227 -0.705 1.00 16.56 C ATOM 818 CG GLU A 51 0.935 12.126 0.448 1.00 26.06 C ATOM 819 CD GLU A 51 1.585 13.499 0.359 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.065 13.869 -0.737 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.572 14.252 1.374 1.00 33.44 O ATOM 0 H GLU A 51 2.330 9.412 0.909 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.082 9.767 -0.444 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.466 11.284 -0.781 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.974 11.635 -1.631 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.150 12.233 0.431 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.195 11.659 1.398 1.00 26.06 H new ATOM 828 N ASP A 52 0.252 8.909 -2.774 1.00 12.71 N ATOM 829 CA ASP A 52 0.146 7.994 -3.833 1.00 16.56 C ATOM 830 C ASP A 52 1.261 8.137 -4.885 1.00 15.83 C ATOM 831 O ASP A 52 1.815 7.141 -5.375 1.00 17.21 O ATOM 832 CB ASP A 52 -1.253 8.204 -4.573 1.00 21.05 C ATOM 833 CG ASP A 52 -2.477 8.228 -3.732 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.461 9.132 -2.836 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.394 7.345 -3.833 1.00 28.37 O ATOM 0 H ASP A 52 -0.604 9.451 -2.654 1.00 12.71 H new ATOM 0 HA ASP A 52 0.233 7.002 -3.389 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.205 9.144 -5.123 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.367 7.409 -5.310 1.00 21.05 H new ATOM 840 N GLY A 53 1.562 9.398 -5.314 1.00 15.00 N ATOM 841 CA GLY A 53 2.581 9.875 -6.270 1.00 11.77 C ATOM 842 C GLY A 53 4.039 9.846 -5.836 1.00 11.10 C ATOM 843 O GLY A 53 5.012 10.267 -6.483 1.00 11.25 O ATOM 0 H GLY A 53 1.029 10.188 -4.950 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.491 9.279 -7.178 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.333 10.902 -6.537 1.00 11.77 H new ATOM 847 N ARG A 54 4.369 9.328 -4.606 1.00 8.53 N ATOM 848 CA ARG A 54 5.776 9.249 -4.153 1.00 9.05 C ATOM 849 C ARG A 54 6.191 7.808 -4.261 1.00 8.96 C ATOM 850 O ARG A 54 5.381 6.868 -4.167 1.00 11.60 O ATOM 851 CB ARG A 54 6.039 9.763 -2.744 1.00 7.97 C ATOM 852 CG ARG A 54 5.163 10.984 -2.370 1.00 9.62 C ATOM 853 CD ARG A 54 5.585 11.547 -0.972 1.00 12.20 C ATOM 854 NE ARG A 54 4.850 12.847 -0.698 1.00 18.23 N ATOM 855 CZ ARG A 54 5.304 13.918 -0.043 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.543 13.868 0.459 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.457 14.871 0.194 1.00 23.38 N ATOM 0 H ARG A 54 3.688 8.971 -3.936 1.00 8.53 H new ATOM 0 HA ARG A 54 6.361 9.911 -4.791 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.856 8.960 -2.030 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.090 10.036 -2.654 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.266 11.760 -3.128 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.112 10.694 -2.351 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.358 10.819 -0.193 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.662 11.715 -0.947 1.00 12.20 H new ATOM 0 HE ARG A 54 3.897 12.909 -1.057 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.110 13.029 0.336 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.921 14.669 0.965 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.490 14.783 -0.117 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.758 15.709 0.692 1.00 23.38 H new ATOM 871 N THR A 55 7.508 7.518 -4.364 1.00 9.05 N ATOM 872 CA THR A 55 8.024 6.154 -4.500 1.00 9.03 C ATOM 873 C THR A 55 8.202 5.457 -3.201 1.00 8.15 C ATOM 874 O THR A 55 8.507 6.082 -2.171 1.00 5.91 O ATOM 875 CB THR A 55 9.278 6.047 -5.395 1.00 11.15 C ATOM 876 OG1 THR A 55 10.464 6.506 -4.724 1.00 11.95 O ATOM 877 CG2 THR A 55 9.122 6.931 -6.650 1.00 11.71 C ATOM 0 H THR A 55 8.237 8.231 -4.354 1.00 9.05 H new ATOM 0 HA THR A 55 7.235 5.619 -5.029 1.00 9.03 H new ATOM 0 HB THR A 55 9.375 4.992 -5.651 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.412 7.476 -4.595 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.014 6.844 -7.270 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.252 6.604 -7.219 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.989 7.970 -6.349 1.00 11.71 H new ATOM 885 N LEU A 56 8.275 4.139 -3.226 1.00 6.91 N ATOM 886 CA LEU A 56 8.562 3.335 -2.022 1.00 8.29 C ATOM 887 C LEU A 56 9.929 3.751 -1.413 1.00 8.05 C ATOM 888 O LEU A 56 10.071 3.923 -0.216 1.00 10.17 O ATOM 889 CB LEU A 56 8.670 1.833 -2.410 1.00 6.60 C ATOM 890 CG LEU A 56 7.418 0.986 -1.989 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.239 1.273 -2.963 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.634 -0.495 -2.152 1.00 8.64 C ATOM 0 H LEU A 56 8.140 3.585 -4.071 1.00 6.91 H new ATOM 0 HA LEU A 56 7.758 3.498 -1.305 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.807 1.753 -3.488 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.559 1.409 -1.944 1.00 6.60 H new ATOM 0 HG LEU A 56 7.228 1.255 -0.950 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.371 0.683 -2.668 1.00 9.85 H new ATOM 0 HD12 LEU A 56 5.987 2.333 -2.927 1.00 9.85 H new ATOM 0 HD13 LEU A 56 6.532 1.004 -3.978 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.735 -1.030 -1.846 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.851 -0.718 -3.197 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.473 -0.811 -1.532 1.00 8.64 H new ATOM 904 N SER A 57 10.991 3.930 -2.228 1.00 8.92 N ATOM 905 CA SER A 57 12.230 4.409 -1.671 1.00 9.00 C ATOM 906 C SER A 57 12.285 5.776 -0.983 1.00 9.44 C ATOM 907 O SER A 57 12.832 5.920 0.131 1.00 10.91 O ATOM 908 CB SER A 57 13.163 4.534 -2.898 1.00 10.32 C ATOM 909 OG SER A 57 14.524 4.515 -2.502 1.00 13.59 O ATOM 0 H SER A 57 10.999 3.752 -3.232 1.00 8.92 H new ATOM 0 HA SER A 57 12.472 3.708 -0.872 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.970 3.715 -3.591 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.948 5.460 -3.431 1.00 10.32 H new ATOM 0 HG SER A 57 15.096 4.594 -3.294 1.00 13.59 H new ATOM 915 N ASP A 58 11.489 6.742 -1.503 1.00 9.11 N ATOM 916 CA ASP A 58 11.191 8.010 -0.866 1.00 7.91 C ATOM 917 C ASP A 58 10.585 7.869 0.599 1.00 9.12 C ATOM 918 O ASP A 58 10.905 8.591 1.471 1.00 8.61 O ATOM 919 CB ASP A 58 10.250 8.941 -1.696 1.00 8.41 C ATOM 920 CG ASP A 58 10.836 9.325 -2.996 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.991 9.837 -3.079 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.129 9.145 -4.005 1.00 11.70 O ATOM 0 H ASP A 58 11.031 6.638 -2.408 1.00 9.11 H new ATOM 0 HA ASP A 58 12.175 8.475 -0.803 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.300 8.434 -1.865 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.033 9.840 -1.119 1.00 8.41 H new ATOM 927 N TYR A 59 9.638 6.922 0.835 1.00 7.97 N ATOM 928 CA TYR A 59 9.048 6.785 2.100 1.00 8.45 C ATOM 929 C TYR A 59 9.734 5.727 2.978 1.00 10.98 C ATOM 930 O TYR A 59 9.261 5.296 4.035 1.00 12.95 O ATOM 931 CB TYR A 59 7.585 6.251 1.811 1.00 7.94 C ATOM 932 CG TYR A 59 6.607 7.414 1.716 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.473 8.257 2.849 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.729 7.548 0.644 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.544 9.304 2.853 1.00 5.39 C ATOM 936 CE2 TYR A 59 4.764 8.585 0.669 1.00 6.52 C ATOM 937 CZ TYR A 59 4.705 9.421 1.799 1.00 6.76 C ATOM 938 OH TYR A 59 3.827 10.550 1.796 1.00 7.63 O ATOM 0 H TYR A 59 9.298 6.264 0.134 1.00 7.97 H new ATOM 0 HA TYR A 59 9.106 7.738 2.627 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.575 5.682 0.881 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.276 5.571 2.604 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.094 8.089 3.717 1.00 4.59 H new ATOM 0 HD2 TYR A 59 5.783 6.871 -0.195 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.498 10.001 3.677 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.089 8.731 -0.161 1.00 6.52 H new ATOM 0 HH TYR A 59 4.252 11.296 2.268 1.00 7.63 H new ATOM 948 N ASN A 60 10.932 5.308 2.526 1.00 12.38 N ATOM 949 CA ASN A 60 11.885 4.355 3.121 1.00 13.94 C ATOM 950 C ASN A 60 11.183 3.014 3.395 1.00 14.16 C ATOM 951 O ASN A 60 11.295 2.385 4.478 1.00 14.26 O ATOM 952 CB ASN A 60 12.557 4.905 4.448 1.00 19.23 C ATOM 953 CG ASN A 60 13.160 6.289 4.305 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.664 7.286 4.800 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.343 6.266 3.645 1.00 24.09 N ATOM 0 H ASN A 60 11.292 5.668 1.642 1.00 12.38 H new ATOM 0 HA ASN A 60 12.688 4.211 2.399 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.809 4.926 5.240 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.336 4.211 4.763 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.883 7.124 3.536 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.694 5.390 3.257 1.00 24.09 H new ATOM 962 N ILE A 61 10.490 2.527 2.342 1.00 11.08 N ATOM 963 CA ILE A 61 9.883 1.241 2.339 1.00 11.78 C ATOM 964 C ILE A 61 10.897 0.208 1.860 1.00 13.74 C ATOM 965 O ILE A 61 11.598 0.427 0.861 1.00 14.60 O ATOM 966 CB ILE A 61 8.596 1.160 1.594 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.610 2.156 2.276 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.158 -0.293 1.568 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.269 2.289 1.584 1.00 11.42 C ATOM 0 H ILE A 61 10.353 3.047 1.475 1.00 11.08 H new ATOM 0 HA ILE A 61 9.595 1.023 3.367 1.00 11.78 H new ATOM 0 HB ILE A 61 8.661 1.460 0.548 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.443 1.835 3.304 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.080 3.138 2.321 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.216 -0.379 1.027 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.919 -0.894 1.070 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.024 -0.651 2.589 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.648 3.002 2.127 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.419 2.642 0.564 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.773 1.319 1.562 1.00 11.42 H new ATOM 981 N GLN A 62 11.107 -0.928 2.561 1.00 13.97 N ATOM 982 CA GLN A 62 12.168 -1.871 2.415 1.00 15.52 C ATOM 983 C GLN A 62 11.605 -3.251 2.295 1.00 13.94 C ATOM 984 O GLN A 62 10.436 -3.478 2.473 1.00 12.15 O ATOM 985 CB GLN A 62 13.201 -1.818 3.632 1.00 19.53 C ATOM 986 CG GLN A 62 13.948 -0.424 3.781 1.00 26.38 C ATOM 987 CD GLN A 62 14.835 -0.468 5.013 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.413 -0.143 6.091 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.101 -0.876 4.783 1.00 32.71 N ATOM 0 H GLN A 62 10.464 -1.206 3.303 1.00 13.97 H new ATOM 0 HA GLN A 62 12.714 -1.607 1.510 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.668 -2.034 4.558 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.944 -2.605 3.500 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.547 -0.221 2.893 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.222 0.385 3.868 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.389 -1.137 3.840 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.769 -0.923 5.552 1.00 32.71 H new ATOM 998 N LYS A 63 12.463 -4.155 1.903 1.00 11.73 N ATOM 999 CA LYS A 63 12.231 -5.612 1.711 1.00 11.97 C ATOM 1000 C LYS A 63 11.628 -6.309 2.946 1.00 10.41 C ATOM 1001 O LYS A 63 12.198 -6.210 4.022 1.00 9.59 O ATOM 1002 CB LYS A 63 13.552 -6.297 1.368 1.00 13.73 C ATOM 1003 CG LYS A 63 13.486 -7.792 1.227 1.00 16.98 C ATOM 1004 CD LYS A 63 14.870 -8.394 0.972 1.00 20.19 C ATOM 1005 CE LYS A 63 14.969 -9.946 0.987 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.222 -10.431 0.367 1.00 25.97 N ATOM 0 H LYS A 63 13.426 -3.899 1.685 1.00 11.73 H new ATOM 0 HA LYS A 63 11.508 -5.702 0.900 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.928 -5.877 0.435 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.280 -6.054 2.142 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.061 -8.225 2.132 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.818 -8.052 0.406 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.222 -8.040 0.003 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.556 -8.002 1.723 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.913 -10.302 2.016 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.116 -10.368 0.456 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.246 -11.470 0.399 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.265 -10.114 -0.623 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.037 -10.050 0.888 1.00 25.97 H new ATOM 1020 N GLU A 64 10.471 -6.951 2.729 1.00 10.04 N ATOM 1021 CA GLU A 64 9.710 -7.724 3.689 1.00 10.94 C ATOM 1022 C GLU A 64 9.194 -6.830 4.836 1.00 9.74 C ATOM 1023 O GLU A 64 8.766 -7.315 5.881 1.00 9.42 O ATOM 1024 CB GLU A 64 10.608 -8.835 4.193 1.00 18.31 C ATOM 1025 CG GLU A 64 10.980 -9.804 3.105 1.00 24.16 C ATOM 1026 CD GLU A 64 11.983 -10.753 3.668 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.686 -10.360 4.602 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.258 -11.783 3.013 1.00 32.61 O ATOM 0 H GLU A 64 10.022 -6.935 1.813 1.00 10.04 H new ATOM 0 HA GLU A 64 8.824 -8.153 3.222 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.514 -8.403 4.617 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.104 -9.371 4.997 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.099 -10.342 2.754 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.394 -9.275 2.246 1.00 24.16 H new ATOM 1035 N SER A 65 9.030 -5.538 4.510 1.00 6.85 N ATOM 1036 CA SER A 65 8.311 -4.586 5.369 1.00 6.90 C ATOM 1037 C SER A 65 6.820 -4.885 5.422 1.00 4.72 C ATOM 1038 O SER A 65 6.084 -5.289 4.517 1.00 3.91 O ATOM 1039 CB SER A 65 8.441 -3.176 4.913 1.00 7.28 C ATOM 1040 OG SER A 65 7.898 -2.241 5.773 1.00 10.56 O ATOM 0 H SER A 65 9.390 -5.127 3.649 1.00 6.85 H new ATOM 0 HA SER A 65 8.773 -4.705 6.349 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.498 -2.950 4.772 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.961 -3.077 3.940 1.00 7.28 H new ATOM 0 HG SER A 65 8.026 -1.343 5.403 1.00 10.56 H new ATOM 1046 N THR A 66 6.323 -4.677 6.658 1.00 4.48 N ATOM 1047 CA THR A 66 4.951 -4.850 7.118 1.00 3.80 C ATOM 1048 C THR A 66 4.173 -3.529 6.897 1.00 4.60 C ATOM 1049 O THR A 66 4.414 -2.542 7.580 1.00 5.33 O ATOM 1050 CB THR A 66 4.853 -5.100 8.703 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.549 -6.260 9.151 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.380 -5.401 8.955 1.00 3.40 C ATOM 0 H THR A 66 6.929 -4.358 7.414 1.00 4.48 H new ATOM 0 HA THR A 66 4.556 -5.703 6.566 1.00 3.80 H new ATOM 0 HB THR A 66 5.274 -4.235 9.215 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.448 -6.348 10.122 1.00 2.15 H new ATOM 0 HG21 THR A 66 3.223 -5.585 10.018 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.776 -4.550 8.641 1.00 3.40 H new ATOM 0 HG23 THR A 66 3.087 -6.284 8.387 1.00 3.40 H new ATOM 1060 N LEU A 67 3.260 -3.532 5.898 1.00 4.17 N ATOM 1061 CA LEU A 67 2.504 -2.429 5.389 1.00 3.85 C ATOM 1062 C LEU A 67 1.085 -2.654 5.834 1.00 3.80 C ATOM 1063 O LEU A 67 0.659 -3.813 6.007 1.00 5.54 O ATOM 1064 CB LEU A 67 2.561 -2.362 3.873 1.00 7.18 C ATOM 1065 CG LEU A 67 3.508 -1.347 3.214 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.893 0.015 3.073 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.862 -1.290 3.970 1.00 11.66 C ATOM 0 H LEU A 67 3.035 -4.395 5.403 1.00 4.17 H new ATOM 0 HA LEU A 67 2.909 -1.488 5.761 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.833 -3.353 3.508 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.553 -2.155 3.513 1.00 7.18 H new ATOM 0 HG LEU A 67 3.697 -1.697 2.199 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.607 0.690 2.601 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.996 -0.053 2.457 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.628 0.398 4.058 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.518 -0.566 3.487 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.689 -0.991 5.004 1.00 11.66 H new ATOM 0 HD23 LEU A 67 5.331 -2.274 3.951 1.00 11.66 H new ATOM 1079 N HIS A 68 0.255 -1.604 6.072 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.113 -1.818 6.467 1.00 4.17 C ATOM 1081 C HIS A 68 -2.010 -1.135 5.450 1.00 5.32 C ATOM 1082 O HIS A 68 -1.753 -0.067 4.889 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.357 -1.171 7.845 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.851 -2.073 8.962 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.470 -2.058 9.373 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.509 -3.040 9.674 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.579 -2.996 10.343 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.632 -3.623 10.560 1.00 16.30 N ATOM 0 H HIS A 68 0.528 -0.625 5.992 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.324 -2.886 6.520 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.852 -0.206 7.893 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.422 -0.981 7.979 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.550 -3.303 9.559 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.491 -3.223 10.876 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.834 -4.362 11.234 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.130 -1.823 5.158 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.212 -1.259 4.332 1.00 3.97 C ATOM 1098 C LEU A 69 -5.454 -0.890 5.132 1.00 5.07 C ATOM 1099 O LEU A 69 -5.980 -1.630 5.958 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.544 -2.299 3.260 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.802 -2.163 2.445 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.903 -0.944 1.433 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.112 -3.466 1.618 1.00 9.96 C ATOM 0 H LEU A 69 -3.308 -2.773 5.484 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.871 -0.322 3.892 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.707 -2.324 2.562 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.579 -3.271 3.751 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.531 -1.973 3.233 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.863 -0.977 0.918 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.818 -0.007 1.983 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.097 -1.010 0.702 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.028 -3.324 1.045 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.286 -3.670 0.937 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.237 -4.308 2.299 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.962 0.365 4.960 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.194 0.807 5.620 1.00 6.26 C ATOM 1117 C VAL A 70 -8.001 1.321 4.388 1.00 9.22 C ATOM 1118 O VAL A 70 -7.545 2.051 3.470 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.951 1.847 6.671 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.246 2.601 7.158 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.302 1.173 7.933 1.00 8.54 C ATOM 0 H VAL A 70 -5.528 1.074 4.369 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.711 0.038 6.194 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.299 2.583 6.202 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.976 3.334 7.918 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.711 3.108 6.313 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.948 1.882 7.581 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.125 1.929 8.698 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.975 0.411 8.325 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.355 0.712 7.653 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.225 0.816 4.324 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.144 1.366 3.353 1.00 16.06 C ATOM 1133 C LEU A 71 -10.429 2.821 3.464 1.00 18.09 C ATOM 1134 O LEU A 71 -10.369 3.415 4.532 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.388 0.498 3.339 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.172 -0.966 2.828 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.504 -1.755 2.902 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.639 -1.232 1.373 1.00 19.57 C ATOM 0 H LEU A 71 -9.588 0.061 4.906 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.649 1.332 2.383 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.795 0.457 4.349 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.140 0.978 2.712 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.371 -1.278 3.498 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.345 -2.772 2.545 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.853 -1.783 3.934 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.252 -1.265 2.279 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.556 -2.306 1.207 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.332 -0.805 0.648 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.659 -0.770 1.254 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.843 3.454 2.308 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.263 4.854 2.244 1.00 25.83 C ATOM 1152 C ARG A 72 -12.670 4.827 1.721 1.00 27.74 C ATOM 1153 O ARG A 72 -13.029 3.942 0.974 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.341 5.609 1.295 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.750 7.046 1.025 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.576 7.894 0.469 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.027 9.331 0.403 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.199 10.325 0.030 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -7.895 10.186 -0.238 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.753 11.514 -0.153 1.00 35.02 N ATOM 0 H ARG A 72 -10.885 2.980 1.406 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.216 5.354 3.211 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.333 5.604 1.709 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.299 5.073 0.347 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.575 7.060 0.313 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.117 7.497 1.947 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.700 7.799 1.111 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.286 7.540 -0.520 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.991 9.558 0.649 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.454 9.269 -0.166 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.342 10.997 -0.515 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.756 11.637 -0.011 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.177 12.307 -0.436 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.506 5.751 2.169 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.939 5.828 1.821 1.00 30.76 C ATOM 1176 C LEU A 73 -15.137 6.589 0.528 1.00 32.18 C ATOM 1177 O LEU A 73 -14.374 7.507 0.236 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.735 6.528 2.884 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.723 6.036 4.333 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.829 6.763 5.173 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.943 4.535 4.354 1.00 29.11 C ATOM 0 H LEU A 73 -13.210 6.494 2.803 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.286 4.800 1.721 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.405 7.567 2.897 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.774 6.528 2.556 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.756 6.266 4.780 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.804 6.399 6.200 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.645 7.837 5.164 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.808 6.559 4.740 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.935 4.180 5.385 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.905 4.302 3.897 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.147 4.043 3.795 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.150 6.257 -0.287 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.415 6.773 -1.645 1.00 35.33 C ATOM 1195 C ARG A 74 -16.562 8.308 -1.686 1.00 36.22 C ATOM 1196 O ARG A 74 -15.929 8.984 -2.500 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.649 6.148 -2.290 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.436 4.687 -2.749 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.695 4.041 -3.221 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.336 2.610 -3.501 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.776 2.058 -4.577 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -17.702 2.657 -5.763 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.507 0.755 -4.572 1.00 41.93 N ATOM 0 H ARG A 74 -16.853 5.577 0.001 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.533 6.486 -2.218 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.475 6.180 -1.580 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.944 6.750 -3.149 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.699 4.667 -3.552 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.023 4.108 -1.923 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.477 4.108 -2.465 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -19.075 4.532 -4.117 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.555 1.957 -2.749 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -18.087 3.593 -5.886 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -17.260 2.180 -6.549 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.729 0.192 -3.751 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.079 0.320 -5.389 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.348 8.959 -0.784 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.357 10.386 -0.757 1.00 36.07 C ATOM 1219 C GLY A 75 -16.134 10.989 -0.085 1.00 36.16 C ATOM 1220 O GLY A 75 -16.112 12.241 -0.082 1.00 36.26 O ATOM 0 H GLY A 75 -17.954 8.505 -0.100 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.421 10.760 -1.779 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.252 10.726 -0.236 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.226 10.221 0.537 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.437 10.712 1.659 1.00 36.19 C ATOM 1226 C GLY A 76 -12.923 10.600 1.379 1.00 36.20 C ATOM 1227 O GLY A 76 -12.464 11.075 0.300 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.150 10.043 2.160 1.00 0.00 O ATOM 0 H GLY A 76 -15.025 9.256 0.275 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.695 11.752 1.859 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.685 10.144 2.556 1.00 36.19 H new TER 1232 GLY A 76