USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 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 6 LYS NZ :NH3+ -153:sc= 1.17 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 180:sc= 1.12 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.221 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 172:sc= 0 (180deg=-0.116) USER MOD Single : A 1 MET N :NH3+ -154:sc= 1.32 (180deg=1.17) USER MOD Single : A 2 GLN : amide:sc= -0.318 X(o=-0.32,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -146:sc= 0.987 (180deg=-1.4!) USER MOD Single : A 14 THR OG1 : rot -80:sc= 0.584 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 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= 0.813 (180deg=-0.86!) USER MOD Single : A 29 LYS NZ :NH3+ -115:sc= 0.0676 (180deg=-0.0759) USER MOD Single : A 31 GLN : amide:sc= -0.311 X(o=-0.31,f=-0.5) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0517 X(o=-0.052,f=-0.052) USER MOD Single : A 41 GLN : amide:sc= 0.256 K(o=0.26,f=-3.3!) USER MOD Single : A 48 LYS NZ :NH3+ -167:sc= -0.0144 (180deg=-0.22) USER MOD Single : A 49 GLN : amide:sc= -0.359 K(o=-0.36,f=-1.1) USER MOD Single : A 55 THR OG1 : rot -35:sc= 1.23 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.169 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=-0.027) USER MOD Single : A 63 LYS NZ :NH3+ -159:sc= 1.29 (180deg=1.23) USER MOD Single : A 65 SER OG : rot -150:sc= 0.654 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 12.649 -5.080 -4.066 1.00 0.78 N ATOM 2 CA MET A 1 12.198 -4.917 -2.667 1.00 0.70 C ATOM 3 C MET A 1 10.840 -5.444 -2.349 1.00 0.62 C ATOM 4 O MET A 1 9.835 -4.929 -2.833 1.00 0.68 O ATOM 5 CB MET A 1 12.186 -3.456 -2.184 1.00 0.75 C ATOM 6 CG MET A 1 11.828 -3.272 -0.709 1.00 0.79 C ATOM 7 SD MET A 1 12.064 -1.608 -0.017 1.00 1.10 S ATOM 8 CE MET A 1 10.839 -0.725 -1.025 1.00 0.84 C ATOM 0 H1 MET A 1 13.688 -5.105 -4.095 1.00 0.78 H new ATOM 0 H2 MET A 1 12.270 -5.969 -4.452 1.00 0.78 H new ATOM 0 H3 MET A 1 12.306 -4.281 -4.637 1.00 0.78 H new ATOM 0 HA MET A 1 12.952 -5.513 -2.153 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.170 -3.021 -2.362 1.00 0.75 H new ATOM 0 HB3 MET A 1 11.475 -2.894 -2.789 1.00 0.75 H new ATOM 0 HG2 MET A 1 10.783 -3.552 -0.574 1.00 0.79 H new ATOM 0 HG3 MET A 1 12.424 -3.972 -0.124 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.728 0.294 -0.653 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.172 -0.699 -2.062 1.00 0.84 H new ATOM 0 HE3 MET A 1 9.880 -1.239 -0.965 1.00 0.84 H new ATOM 20 N GLN A 2 10.639 -6.408 -1.433 1.00 0.59 N ATOM 21 CA GLN A 2 9.310 -6.917 -1.306 1.00 0.56 C ATOM 22 C GLN A 2 8.586 -6.229 -0.199 1.00 0.50 C ATOM 23 O GLN A 2 9.044 -6.139 0.939 1.00 0.60 O ATOM 24 CB GLN A 2 9.360 -8.440 -1.099 1.00 0.71 C ATOM 25 CG GLN A 2 9.558 -9.152 -2.439 1.00 1.15 C ATOM 26 CD GLN A 2 9.751 -10.652 -2.266 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.112 -11.481 -2.912 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.697 -11.023 -1.361 1.00 1.72 N ATOM 0 H GLN A 2 11.344 -6.813 -0.818 1.00 0.59 H new ATOM 0 HA GLN A 2 8.755 -6.716 -2.223 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.174 -8.695 -0.420 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.436 -8.781 -0.631 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.694 -8.969 -3.078 1.00 1.15 H new ATOM 0 HG3 GLN A 2 10.425 -8.731 -2.948 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.211 -10.312 -0.840 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.892 -12.012 -1.204 1.00 1.72 H new ATOM 37 N ILE A 3 7.405 -5.662 -0.506 1.00 0.44 N ATOM 38 CA ILE A 3 6.499 -5.170 0.484 1.00 0.42 C ATOM 39 C ILE A 3 5.268 -6.011 0.516 1.00 0.40 C ATOM 40 O ILE A 3 4.844 -6.670 -0.433 1.00 0.50 O ATOM 41 CB ILE A 3 6.093 -3.732 0.355 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.428 -3.312 -0.967 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.307 -2.907 0.814 1.00 0.61 C ATOM 44 CD1 ILE A 3 4.982 -1.851 -0.938 1.00 0.72 C ATOM 0 H ILE A 3 7.073 -5.543 -1.463 1.00 0.44 H new ATOM 0 HA ILE A 3 7.066 -5.232 1.413 1.00 0.42 H new ATOM 0 HB ILE A 3 5.239 -3.529 1.001 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.127 -3.462 -1.790 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.567 -3.951 -1.160 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.073 -1.845 0.743 1.00 0.61 H new ATOM 0 HG22 ILE A 3 7.547 -3.157 1.847 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.162 -3.133 0.178 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.517 -1.593 -1.890 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.263 -1.706 -0.132 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.847 -1.210 -0.772 1.00 0.72 H new ATOM 56 N PHE A 4 4.761 -6.158 1.752 1.00 0.37 N ATOM 57 CA PHE A 4 3.649 -7.017 2.019 1.00 0.38 C ATOM 58 C PHE A 4 2.428 -6.217 2.321 1.00 0.39 C ATOM 59 O PHE A 4 2.416 -5.550 3.354 1.00 0.60 O ATOM 60 CB PHE A 4 3.887 -7.938 3.227 1.00 0.45 C ATOM 61 CG PHE A 4 5.019 -8.896 3.081 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.268 -9.508 1.875 1.00 1.16 C ATOM 63 CD2 PHE A 4 5.834 -9.217 4.141 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.423 -10.228 1.679 1.00 1.23 C ATOM 65 CE2 PHE A 4 6.875 -10.110 4.036 1.00 1.40 C ATOM 66 CZ PHE A 4 7.164 -10.589 2.780 1.00 0.85 C ATOM 0 H PHE A 4 5.125 -5.677 2.575 1.00 0.37 H new ATOM 0 HA PHE A 4 3.522 -7.621 1.120 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.067 -7.319 4.106 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.975 -8.504 3.417 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.549 -9.422 1.074 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.649 -8.748 5.096 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.741 -10.503 0.684 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.440 -10.421 4.902 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.995 -11.267 2.655 1.00 0.85 H new ATOM 76 N VAL A 5 1.364 -6.198 1.500 1.00 0.35 N ATOM 77 CA VAL A 5 0.165 -5.466 1.772 1.00 0.35 C ATOM 78 C VAL A 5 -0.777 -6.398 2.455 1.00 0.35 C ATOM 79 O VAL A 5 -1.267 -7.404 1.943 1.00 0.46 O ATOM 80 CB VAL A 5 -0.474 -4.815 0.582 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.643 -3.902 0.989 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.660 -4.001 -0.066 1.00 0.56 C ATOM 0 H VAL A 5 1.336 -6.709 0.617 1.00 0.35 H new ATOM 0 HA VAL A 5 0.430 -4.619 2.405 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.904 -5.550 -0.098 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -2.079 -3.450 0.098 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.402 -4.490 1.505 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.278 -3.118 1.653 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.281 -3.488 -0.950 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.034 -3.267 0.647 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.470 -4.671 -0.355 1.00 0.56 H new ATOM 92 N LYS A 6 -1.149 -6.129 3.719 1.00 0.36 N ATOM 93 CA LYS A 6 -2.095 -6.931 4.432 1.00 0.39 C ATOM 94 C LYS A 6 -3.441 -6.296 4.344 1.00 0.46 C ATOM 95 O LYS A 6 -3.627 -5.087 4.461 1.00 0.53 O ATOM 96 CB LYS A 6 -1.594 -7.158 5.868 1.00 0.54 C ATOM 97 CG LYS A 6 -2.407 -8.254 6.561 1.00 1.22 C ATOM 98 CD LYS A 6 -2.045 -9.666 6.101 1.00 1.37 C ATOM 99 CE LYS A 6 -0.686 -10.170 6.590 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.528 -11.638 6.700 1.00 2.09 N ATOM 0 H LYS A 6 -0.787 -5.341 4.256 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.194 -7.921 3.988 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.540 -7.437 5.850 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.669 -6.230 6.435 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -2.256 -8.181 7.638 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -3.467 -8.081 6.376 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -2.817 -10.354 6.444 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.056 -9.692 5.011 1.00 1.37 H new ATOM 0 HE2 LYS A 6 0.081 -9.794 5.913 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -0.491 -9.731 7.569 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.184 -11.857 7.426 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.438 -12.066 6.967 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.219 -12.023 5.785 1.00 2.09 H new ATOM 114 N THR A 7 -4.477 -7.088 4.012 1.00 0.58 N ATOM 115 CA THR A 7 -5.857 -6.721 3.940 1.00 0.78 C ATOM 116 C THR A 7 -6.529 -6.526 5.256 1.00 0.94 C ATOM 117 O THR A 7 -5.930 -6.796 6.295 1.00 0.99 O ATOM 118 CB THR A 7 -6.718 -7.475 2.970 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.138 -8.788 3.311 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.973 -7.669 1.637 1.00 0.92 C ATOM 0 H THR A 7 -4.334 -8.069 3.774 1.00 0.58 H new ATOM 0 HA THR A 7 -5.763 -5.733 3.489 1.00 0.78 H new ATOM 0 HB THR A 7 -7.603 -6.839 2.946 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.691 -9.152 2.589 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.608 -8.217 0.942 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.727 -6.696 1.213 1.00 0.92 H new ATOM 0 HG23 THR A 7 -5.056 -8.232 1.811 1.00 0.92 H new ATOM 128 N LEU A 8 -7.786 -6.055 5.183 1.00 1.17 N ATOM 129 CA LEU A 8 -8.622 -5.951 6.338 1.00 1.39 C ATOM 130 C LEU A 8 -9.096 -7.251 6.891 1.00 1.44 C ATOM 131 O LEU A 8 -9.466 -7.402 8.054 1.00 1.60 O ATOM 132 CB LEU A 8 -9.887 -5.199 5.889 1.00 1.66 C ATOM 133 CG LEU A 8 -9.729 -3.691 5.634 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.007 -3.045 5.074 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.236 -3.010 6.923 1.00 2.43 C ATOM 0 H LEU A 8 -8.226 -5.744 4.317 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.030 -5.465 7.114 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.255 -5.664 4.974 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.656 -5.339 6.649 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.981 -3.547 4.855 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.836 -1.980 4.914 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.268 -3.517 4.127 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.823 -3.179 5.784 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -9.122 -1.940 6.749 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -9.961 -3.172 7.720 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.275 -3.435 7.214 1.00 2.43 H new ATOM 147 N THR A 9 -9.000 -8.371 6.152 1.00 1.41 N ATOM 148 CA THR A 9 -9.487 -9.667 6.514 1.00 1.51 C ATOM 149 C THR A 9 -8.301 -10.521 6.799 1.00 1.37 C ATOM 150 O THR A 9 -8.353 -11.413 7.645 1.00 1.62 O ATOM 151 CB THR A 9 -10.450 -10.172 5.480 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.876 -10.120 4.183 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.736 -9.332 5.413 1.00 2.08 C ATOM 0 H THR A 9 -8.550 -8.370 5.237 1.00 1.41 H new ATOM 0 HA THR A 9 -10.087 -9.662 7.424 1.00 1.51 H new ATOM 0 HB THR A 9 -10.683 -11.194 5.778 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.521 -10.455 3.526 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.398 -9.740 4.649 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.238 -9.358 6.380 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.485 -8.301 5.162 1.00 2.08 H new ATOM 161 N GLY A 10 -7.120 -10.242 6.218 1.00 1.18 N ATOM 162 CA GLY A 10 -5.896 -10.873 6.608 1.00 1.22 C ATOM 163 C GLY A 10 -5.063 -11.467 5.525 1.00 0.99 C ATOM 164 O GLY A 10 -4.304 -12.397 5.793 1.00 1.31 O ATOM 0 H GLY A 10 -7.013 -9.565 5.463 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.290 -10.137 7.136 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.134 -11.661 7.322 1.00 1.22 H new ATOM 168 N LYS A 11 -5.116 -10.983 4.271 1.00 0.73 N ATOM 169 CA LYS A 11 -4.552 -11.593 3.107 1.00 0.60 C ATOM 170 C LYS A 11 -3.262 -10.932 2.762 1.00 0.51 C ATOM 171 O LYS A 11 -3.266 -9.740 2.457 1.00 0.63 O ATOM 172 CB LYS A 11 -5.414 -11.591 1.833 1.00 0.75 C ATOM 173 CG LYS A 11 -4.798 -12.412 0.699 1.00 0.87 C ATOM 174 CD LYS A 11 -5.638 -12.597 -0.566 1.00 1.04 C ATOM 175 CE LYS A 11 -5.469 -11.420 -1.530 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.091 -11.763 -2.829 1.00 1.40 N ATOM 0 H LYS A 11 -5.586 -10.104 4.057 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.445 -12.637 3.402 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.402 -11.988 2.068 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.555 -10.564 1.497 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.857 -11.942 0.414 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.555 -13.400 1.091 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.347 -13.522 -1.065 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.689 -12.698 -0.294 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -5.933 -10.525 -1.116 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.411 -11.196 -1.667 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.547 -11.326 -3.600 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.095 -12.796 -2.950 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -7.068 -11.408 -2.850 1.00 1.40 H new ATOM 190 N THR A 12 -2.134 -11.663 2.773 1.00 0.49 N ATOM 191 CA THR A 12 -0.892 -11.050 2.413 1.00 0.48 C ATOM 192 C THR A 12 -0.760 -10.998 0.929 1.00 0.52 C ATOM 193 O THR A 12 -0.698 -12.033 0.268 1.00 0.72 O ATOM 194 CB THR A 12 0.383 -11.710 2.848 1.00 0.64 C ATOM 195 OG1 THR A 12 0.385 -12.051 4.226 1.00 0.77 O ATOM 196 CG2 THR A 12 1.485 -10.638 2.864 1.00 0.78 C ATOM 0 H THR A 12 -2.079 -12.650 3.023 1.00 0.49 H new ATOM 0 HA THR A 12 -0.973 -10.095 2.933 1.00 0.48 H new ATOM 0 HB THR A 12 0.509 -12.568 2.187 1.00 0.64 H new ATOM 0 HG1 THR A 12 1.236 -12.479 4.456 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.427 -11.089 3.177 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.599 -10.218 1.865 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.212 -9.846 3.562 1.00 0.78 H new ATOM 204 N ILE A 13 -0.582 -9.784 0.380 1.00 0.48 N ATOM 205 CA ILE A 13 -0.308 -9.645 -1.017 1.00 0.55 C ATOM 206 C ILE A 13 1.105 -9.173 -1.029 1.00 0.51 C ATOM 207 O ILE A 13 1.528 -8.339 -0.230 1.00 0.56 O ATOM 208 CB ILE A 13 -1.211 -8.708 -1.764 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.557 -8.404 -1.088 1.00 1.15 C ATOM 210 CG2 ILE A 13 -1.309 -9.343 -3.161 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.329 -7.391 -1.931 1.00 1.55 C ATOM 0 H ILE A 13 -0.627 -8.906 0.897 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.481 -10.585 -1.541 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.804 -7.697 -1.799 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -3.137 -9.320 -0.979 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.392 -8.009 -0.085 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.952 -8.732 -3.794 1.00 1.13 H new ATOM 0 HG22 ILE A 13 -0.315 -9.403 -3.604 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.729 -10.345 -3.076 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.285 -7.173 -1.454 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.749 -6.472 -2.017 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.505 -7.803 -2.924 1.00 1.55 H new ATOM 223 N THR A 14 1.980 -9.747 -1.874 1.00 0.55 N ATOM 224 CA THR A 14 3.381 -9.460 -1.846 1.00 0.54 C ATOM 225 C THR A 14 3.744 -8.716 -3.085 1.00 0.55 C ATOM 226 O THR A 14 3.456 -9.229 -4.166 1.00 0.72 O ATOM 227 CB THR A 14 4.192 -10.721 -1.798 1.00 0.67 C ATOM 228 OG1 THR A 14 4.095 -11.429 -0.571 1.00 1.08 O ATOM 229 CG2 THR A 14 5.706 -10.500 -1.957 1.00 1.03 C ATOM 0 H THR A 14 1.710 -10.422 -2.589 1.00 0.55 H new ATOM 0 HA THR A 14 3.593 -8.870 -0.954 1.00 0.54 H new ATOM 0 HB THR A 14 3.763 -11.277 -2.632 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.680 -11.011 0.095 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.221 -11.460 -1.911 1.00 1.03 H new ATOM 0 HG22 THR A 14 5.906 -10.027 -2.918 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.066 -9.857 -1.154 1.00 1.03 H new ATOM 237 N LEU A 15 4.379 -7.532 -3.015 1.00 0.50 N ATOM 238 CA LEU A 15 4.675 -6.796 -4.204 1.00 0.55 C ATOM 239 C LEU A 15 6.155 -6.648 -4.292 1.00 0.52 C ATOM 240 O LEU A 15 6.745 -6.249 -3.289 1.00 0.58 O ATOM 241 CB LEU A 15 4.133 -5.357 -4.152 1.00 0.69 C ATOM 242 CG LEU A 15 2.624 -5.309 -3.857 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.236 -3.836 -3.653 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.764 -5.936 -4.968 1.00 1.55 C ATOM 0 H LEU A 15 4.684 -7.090 -2.148 1.00 0.50 H new ATOM 0 HA LEU A 15 4.226 -7.334 -5.039 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.668 -4.798 -3.385 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.330 -4.863 -5.103 1.00 0.69 H new ATOM 0 HG LEU A 15 2.430 -5.903 -2.964 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.169 -3.767 -3.441 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.799 -3.424 -2.816 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.464 -3.271 -4.557 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.711 -5.868 -4.695 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.932 -5.402 -5.903 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.039 -6.983 -5.094 1.00 1.55 H new ATOM 256 N GLU A 16 6.742 -6.867 -5.483 1.00 0.59 N ATOM 257 CA GLU A 16 8.115 -6.552 -5.731 1.00 0.63 C ATOM 258 C GLU A 16 8.157 -5.162 -6.266 1.00 0.65 C ATOM 259 O GLU A 16 7.755 -4.894 -7.398 1.00 0.81 O ATOM 260 CB GLU A 16 8.792 -7.557 -6.678 1.00 0.76 C ATOM 261 CG GLU A 16 9.156 -8.951 -6.163 1.00 1.41 C ATOM 262 CD GLU A 16 9.905 -9.814 -7.167 1.00 1.52 C ATOM 263 OE1 GLU A 16 9.262 -10.116 -8.207 1.00 1.92 O ATOM 264 OE2 GLU A 16 11.075 -10.213 -6.919 1.00 1.95 O ATOM 0 H GLU A 16 6.257 -7.268 -6.285 1.00 0.59 H new ATOM 0 HA GLU A 16 8.684 -6.620 -4.804 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.136 -7.688 -7.538 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.709 -7.094 -7.044 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.766 -8.846 -5.266 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.242 -9.467 -5.869 1.00 1.41 H new ATOM 271 N VAL A 17 8.733 -4.244 -5.469 1.00 0.61 N ATOM 272 CA VAL A 17 8.902 -2.840 -5.688 1.00 0.63 C ATOM 273 C VAL A 17 10.287 -2.316 -5.529 1.00 0.65 C ATOM 274 O VAL A 17 11.136 -3.065 -5.046 1.00 0.76 O ATOM 275 CB VAL A 17 7.946 -1.980 -4.916 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.488 -2.386 -5.190 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.217 -2.222 -3.422 1.00 0.92 C ATOM 0 H VAL A 17 9.124 -4.521 -4.569 1.00 0.61 H new ATOM 0 HA VAL A 17 8.663 -2.763 -6.749 1.00 0.63 H new ATOM 0 HB VAL A 17 8.086 -0.939 -5.208 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.818 -1.745 -4.617 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.273 -2.277 -6.253 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.338 -3.424 -4.895 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.539 -1.612 -2.826 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.058 -3.275 -3.189 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.247 -1.951 -3.191 1.00 0.92 H new ATOM 287 N GLU A 18 10.557 -1.085 -5.998 1.00 0.68 N ATOM 288 CA GLU A 18 11.743 -0.409 -5.573 1.00 0.74 C ATOM 289 C GLU A 18 11.429 0.735 -4.670 1.00 0.71 C ATOM 290 O GLU A 18 10.298 1.220 -4.642 1.00 0.74 O ATOM 291 CB GLU A 18 12.397 0.238 -6.806 1.00 0.88 C ATOM 292 CG GLU A 18 13.050 -0.835 -7.679 1.00 1.16 C ATOM 293 CD GLU A 18 14.157 -0.242 -8.538 1.00 1.71 C ATOM 294 OE1 GLU A 18 13.846 0.352 -9.604 1.00 2.35 O ATOM 295 OE2 GLU A 18 15.335 -0.195 -8.092 1.00 2.33 O ATOM 0 H GLU A 18 9.972 -0.568 -6.654 1.00 0.68 H new ATOM 0 HA GLU A 18 12.373 -1.141 -5.068 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.647 0.780 -7.382 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.145 0.966 -6.491 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.459 -1.624 -7.047 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.297 -1.296 -8.318 1.00 1.16 H new ATOM 302 N PRO A 19 12.289 1.327 -3.897 1.00 0.74 N ATOM 303 CA PRO A 19 11.923 2.327 -2.936 1.00 0.74 C ATOM 304 C PRO A 19 11.769 3.690 -3.518 1.00 0.70 C ATOM 305 O PRO A 19 11.275 4.599 -2.851 1.00 0.74 O ATOM 306 CB PRO A 19 13.033 2.291 -1.886 1.00 0.86 C ATOM 307 CG PRO A 19 14.247 1.904 -2.746 1.00 0.95 C ATOM 308 CD PRO A 19 13.654 0.860 -3.704 1.00 0.82 C ATOM 0 HA PRO A 19 10.940 2.110 -2.518 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.167 3.255 -1.396 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.834 1.560 -1.102 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.655 2.761 -3.282 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.056 1.490 -2.144 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.203 0.819 -4.645 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.681 -0.142 -3.275 1.00 0.82 H new ATOM 316 N SER A 20 12.241 3.826 -4.769 1.00 0.70 N ATOM 317 CA SER A 20 12.130 5.018 -5.551 1.00 0.74 C ATOM 318 C SER A 20 10.790 5.092 -6.201 1.00 0.71 C ATOM 319 O SER A 20 10.478 6.069 -6.880 1.00 0.80 O ATOM 320 CB SER A 20 13.105 5.130 -6.735 1.00 0.89 C ATOM 321 OG SER A 20 14.387 5.338 -6.163 1.00 1.45 O ATOM 0 H SER A 20 12.722 3.071 -5.258 1.00 0.70 H new ATOM 0 HA SER A 20 12.336 5.803 -4.824 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.090 4.224 -7.341 1.00 0.89 H new ATOM 0 HB3 SER A 20 12.831 5.957 -7.390 1.00 0.89 H new ATOM 0 HG SER A 20 15.055 5.416 -6.876 1.00 1.45 H new ATOM 327 N ASP A 21 9.865 4.117 -6.163 1.00 0.70 N ATOM 328 CA ASP A 21 8.582 4.241 -6.780 1.00 0.73 C ATOM 329 C ASP A 21 7.640 4.926 -5.851 1.00 0.64 C ATOM 330 O ASP A 21 7.725 4.731 -4.639 1.00 0.66 O ATOM 331 CB ASP A 21 8.037 2.819 -6.992 1.00 0.87 C ATOM 332 CG ASP A 21 8.916 1.963 -7.892 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.401 2.546 -8.899 1.00 1.50 O ATOM 334 OD2 ASP A 21 8.934 0.712 -7.747 1.00 1.69 O ATOM 0 H ASP A 21 10.012 3.223 -5.694 1.00 0.70 H new ATOM 0 HA ASP A 21 8.672 4.801 -7.711 1.00 0.73 H new ATOM 0 HB2 ASP A 21 7.935 2.329 -6.024 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.038 2.881 -7.425 1.00 0.87 H new ATOM 339 N THR A 22 6.668 5.741 -6.299 1.00 0.63 N ATOM 340 CA THR A 22 5.692 6.429 -5.511 1.00 0.58 C ATOM 341 C THR A 22 4.592 5.527 -5.065 1.00 0.53 C ATOM 342 O THR A 22 4.521 4.363 -5.456 1.00 0.58 O ATOM 343 CB THR A 22 5.131 7.685 -6.110 1.00 0.63 C ATOM 344 OG1 THR A 22 4.495 7.421 -7.352 1.00 0.70 O ATOM 345 CG2 THR A 22 6.307 8.629 -6.406 1.00 0.75 C ATOM 0 H THR A 22 6.557 5.934 -7.294 1.00 0.63 H new ATOM 0 HA THR A 22 6.264 6.760 -4.644 1.00 0.58 H new ATOM 0 HB THR A 22 4.410 8.112 -5.413 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.137 8.256 -7.720 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.930 9.554 -6.843 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.835 8.855 -5.479 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.992 8.149 -7.106 1.00 0.75 H new ATOM 353 N ILE A 23 3.825 5.927 -4.035 1.00 0.51 N ATOM 354 CA ILE A 23 2.737 5.178 -3.488 1.00 0.48 C ATOM 355 C ILE A 23 1.629 5.138 -4.483 1.00 0.48 C ATOM 356 O ILE A 23 1.028 4.084 -4.688 1.00 0.51 O ATOM 357 CB ILE A 23 2.222 5.688 -2.174 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.102 5.233 -0.999 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.745 5.419 -1.839 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.447 5.945 -0.856 1.00 0.73 C ATOM 0 H ILE A 23 3.972 6.818 -3.560 1.00 0.51 H new ATOM 0 HA ILE A 23 3.125 4.181 -3.280 1.00 0.48 H new ATOM 0 HB ILE A 23 2.281 6.767 -2.316 1.00 0.52 H new ATOM 0 HG12 ILE A 23 2.540 5.371 -0.075 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.288 4.164 -1.103 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.511 5.842 -0.862 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.110 5.880 -2.596 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.566 4.344 -1.821 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.982 5.543 0.005 1.00 0.73 H new ATOM 0 HD12 ILE A 23 5.040 5.787 -1.757 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.280 7.013 -0.714 1.00 0.73 H new ATOM 372 N GLU A 24 1.453 6.174 -5.322 1.00 0.50 N ATOM 373 CA GLU A 24 0.631 6.127 -6.492 1.00 0.53 C ATOM 374 C GLU A 24 0.840 4.916 -7.334 1.00 0.50 C ATOM 375 O GLU A 24 -0.104 4.259 -7.771 1.00 0.55 O ATOM 376 CB GLU A 24 0.756 7.428 -7.304 1.00 0.64 C ATOM 377 CG GLU A 24 -0.207 7.659 -8.470 1.00 0.95 C ATOM 378 CD GLU A 24 -0.213 9.113 -8.923 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.939 9.602 -9.069 1.00 1.62 O ATOM 380 OE2 GLU A 24 -1.315 9.712 -9.036 1.00 1.56 O ATOM 0 H GLU A 24 1.900 7.080 -5.180 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.396 6.043 -6.137 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.644 8.262 -6.612 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.771 7.476 -7.699 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.076 7.020 -9.306 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.214 7.368 -8.172 1.00 0.95 H new ATOM 387 N ASN A 25 2.116 4.515 -7.481 1.00 0.51 N ATOM 388 CA ASN A 25 2.540 3.325 -8.153 1.00 0.52 C ATOM 389 C ASN A 25 2.254 2.022 -7.491 1.00 0.47 C ATOM 390 O ASN A 25 1.997 0.982 -8.096 1.00 0.53 O ATOM 391 CB ASN A 25 4.020 3.404 -8.560 1.00 0.64 C ATOM 392 CG ASN A 25 4.397 2.422 -9.660 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.078 1.417 -9.464 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.302 2.874 -10.940 1.00 1.57 N ATOM 0 H ASN A 25 2.898 5.054 -7.108 1.00 0.51 H new ATOM 0 HA ASN A 25 1.897 3.314 -9.033 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.244 4.417 -8.895 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.641 3.213 -7.684 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.785 2.382 -11.692 1.00 1.57 H new ATOM 0 HD22 ASN A 25 3.747 3.704 -11.148 1.00 1.57 H new ATOM 401 N VAL A 26 2.221 2.100 -6.149 1.00 0.45 N ATOM 402 CA VAL A 26 1.887 0.928 -5.402 1.00 0.44 C ATOM 403 C VAL A 26 0.424 0.670 -5.519 1.00 0.40 C ATOM 404 O VAL A 26 0.060 -0.495 -5.670 1.00 0.44 O ATOM 405 CB VAL A 26 2.309 0.962 -3.963 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.940 -0.346 -3.244 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.820 1.210 -3.824 1.00 0.62 C ATOM 0 H VAL A 26 2.416 2.937 -5.599 1.00 0.45 H new ATOM 0 HA VAL A 26 2.458 0.109 -5.840 1.00 0.44 H new ATOM 0 HB VAL A 26 1.773 1.789 -3.497 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.258 -0.291 -2.203 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.861 -0.492 -3.286 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.439 -1.183 -3.733 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.090 1.228 -2.768 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.367 0.411 -4.325 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.075 2.166 -4.280 1.00 0.62 H new ATOM 417 N LYS A 27 -0.409 1.726 -5.487 1.00 0.40 N ATOM 418 CA LYS A 27 -1.796 1.605 -5.815 1.00 0.41 C ATOM 419 C LYS A 27 -1.999 1.132 -7.213 1.00 0.38 C ATOM 420 O LYS A 27 -2.887 0.321 -7.471 1.00 0.42 O ATOM 421 CB LYS A 27 -2.694 2.792 -5.429 1.00 0.51 C ATOM 422 CG LYS A 27 -2.645 3.257 -3.973 1.00 0.76 C ATOM 423 CD LYS A 27 -3.344 4.603 -3.770 1.00 0.82 C ATOM 424 CE LYS A 27 -3.373 5.097 -2.322 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.144 6.352 -2.174 1.00 1.11 N ATOM 0 H LYS A 27 -0.119 2.670 -5.232 1.00 0.40 H new ATOM 0 HA LYS A 27 -2.158 0.822 -5.149 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.428 3.638 -6.063 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.725 2.528 -5.665 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -3.115 2.506 -3.338 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.606 3.338 -3.654 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.846 5.352 -4.385 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.369 4.523 -4.133 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.810 4.327 -1.686 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.352 5.256 -1.974 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.809 6.868 -1.335 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.012 6.943 -3.020 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -5.153 6.128 -2.063 1.00 1.11 H new ATOM 439 N ALA A 28 -1.155 1.494 -8.195 1.00 0.39 N ATOM 440 CA ALA A 28 -1.148 1.013 -9.542 1.00 0.39 C ATOM 441 C ALA A 28 -0.881 -0.446 -9.680 1.00 0.36 C ATOM 442 O ALA A 28 -1.445 -1.123 -10.538 1.00 0.42 O ATOM 443 CB ALA A 28 -0.121 1.764 -10.404 1.00 0.51 C ATOM 0 H ALA A 28 -0.417 2.179 -8.032 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.164 1.199 -9.890 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.143 1.372 -11.421 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.366 2.826 -10.419 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.876 1.627 -9.984 1.00 0.51 H new ATOM 449 N LYS A 29 0.131 -0.880 -8.907 1.00 0.39 N ATOM 450 CA LYS A 29 0.430 -2.272 -8.782 1.00 0.43 C ATOM 451 C LYS A 29 -0.614 -3.081 -8.094 1.00 0.44 C ATOM 452 O LYS A 29 -0.866 -4.227 -8.463 1.00 0.54 O ATOM 453 CB LYS A 29 1.780 -2.419 -8.058 1.00 0.54 C ATOM 454 CG LYS A 29 2.530 -3.678 -8.499 1.00 0.65 C ATOM 455 CD LYS A 29 3.755 -3.868 -7.603 1.00 1.08 C ATOM 456 CE LYS A 29 4.701 -5.033 -7.899 1.00 1.24 C ATOM 457 NZ LYS A 29 5.299 -4.756 -9.224 1.00 1.44 N ATOM 0 H LYS A 29 0.742 -0.266 -8.369 1.00 0.39 H new ATOM 0 HA LYS A 29 0.470 -2.674 -9.795 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.396 -1.542 -8.256 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.613 -2.454 -6.982 1.00 0.54 H new ATOM 0 HG2 LYS A 29 1.877 -4.548 -8.433 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.836 -3.588 -9.541 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.339 -2.949 -7.641 1.00 1.08 H new ATOM 0 HD3 LYS A 29 3.402 -3.980 -6.578 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.472 -5.112 -7.133 1.00 1.24 H new ATOM 0 HE3 LYS A 29 4.161 -5.980 -7.906 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 4.992 -5.483 -9.902 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 4.989 -3.820 -9.556 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 6.336 -4.770 -9.147 1.00 1.44 H new ATOM 471 N ILE A 30 -1.230 -2.658 -6.975 1.00 0.41 N ATOM 472 CA ILE A 30 -2.361 -3.360 -6.451 1.00 0.44 C ATOM 473 C ILE A 30 -3.491 -3.463 -7.417 1.00 0.45 C ATOM 474 O ILE A 30 -4.209 -4.458 -7.341 1.00 0.56 O ATOM 475 CB ILE A 30 -2.705 -2.742 -5.129 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.552 -2.861 -4.117 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.994 -3.336 -4.536 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.783 -1.995 -2.880 1.00 1.32 C ATOM 0 H ILE A 30 -0.949 -1.838 -6.437 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.113 -4.408 -6.284 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.875 -1.683 -5.324 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.441 -3.902 -3.815 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.618 -2.567 -4.596 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.207 -2.861 -3.579 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.824 -3.161 -5.221 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.866 -4.408 -4.388 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.944 -2.110 -2.193 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.867 -0.950 -3.178 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.703 -2.306 -2.385 1.00 1.32 H new ATOM 490 N GLN A 31 -3.695 -2.490 -8.323 1.00 0.41 N ATOM 491 CA GLN A 31 -4.638 -2.636 -9.389 1.00 0.48 C ATOM 492 C GLN A 31 -4.407 -3.757 -10.343 1.00 0.52 C ATOM 493 O GLN A 31 -5.314 -4.488 -10.738 1.00 0.66 O ATOM 494 CB GLN A 31 -4.922 -1.298 -10.091 1.00 0.52 C ATOM 495 CG GLN A 31 -6.197 -1.368 -10.936 1.00 0.70 C ATOM 496 CD GLN A 31 -6.530 -0.118 -11.738 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.691 0.287 -11.768 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.510 0.588 -12.293 1.00 1.43 N ATOM 0 H GLN A 31 -3.203 -1.596 -8.317 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.548 -2.954 -8.880 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.021 -0.509 -9.346 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.077 -1.033 -10.726 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.107 -2.206 -11.627 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.036 -1.587 -10.276 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.557 0.226 -12.252 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.697 1.480 -12.751 1.00 1.43 H new ATOM 507 N ASP A 32 -3.138 -3.881 -10.767 1.00 0.50 N ATOM 508 CA ASP A 32 -2.609 -4.918 -11.598 1.00 0.60 C ATOM 509 C ASP A 32 -2.657 -6.276 -10.984 1.00 0.65 C ATOM 510 O ASP A 32 -3.207 -7.257 -11.482 1.00 0.81 O ATOM 511 CB ASP A 32 -1.146 -4.590 -11.938 1.00 0.67 C ATOM 512 CG ASP A 32 -0.526 -5.474 -13.011 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.431 -6.711 -12.790 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.142 -5.002 -14.114 1.00 1.55 O ATOM 0 H ASP A 32 -2.424 -3.200 -10.507 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.241 -4.950 -12.485 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.088 -3.552 -12.264 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.549 -4.673 -11.030 1.00 0.67 H new ATOM 519 N LYS A 33 -2.066 -6.292 -9.776 1.00 0.62 N ATOM 520 CA LYS A 33 -2.016 -7.461 -8.954 1.00 0.73 C ATOM 521 C LYS A 33 -3.358 -8.030 -8.646 1.00 0.69 C ATOM 522 O LYS A 33 -3.783 -9.093 -9.097 1.00 0.83 O ATOM 523 CB LYS A 33 -1.269 -7.069 -7.668 1.00 0.85 C ATOM 524 CG LYS A 33 -0.928 -8.257 -6.764 1.00 1.31 C ATOM 525 CD LYS A 33 0.017 -9.306 -7.353 1.00 1.71 C ATOM 526 CE LYS A 33 -0.078 -10.645 -6.621 1.00 2.26 C ATOM 527 NZ LYS A 33 0.768 -11.706 -7.214 1.00 2.62 N ATOM 0 H LYS A 33 -1.614 -5.477 -9.362 1.00 0.62 H new ATOM 0 HA LYS A 33 -1.498 -8.255 -9.492 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.347 -6.553 -7.937 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -1.878 -6.361 -7.107 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.483 -7.872 -5.846 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -1.858 -8.752 -6.484 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.218 -9.453 -8.407 1.00 1.71 H new ATOM 0 HD3 LYS A 33 1.042 -8.938 -7.303 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.210 -10.502 -5.580 1.00 2.26 H new ATOM 0 HE3 LYS A 33 -1.116 -10.977 -6.621 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 0.655 -12.585 -6.669 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.479 -11.870 -8.200 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.765 -11.409 -7.190 1.00 2.62 H new ATOM 541 N GLU A 34 -4.073 -7.364 -7.721 1.00 0.63 N ATOM 542 CA GLU A 34 -5.272 -7.876 -7.134 1.00 0.67 C ATOM 543 C GLU A 34 -6.591 -7.498 -7.715 1.00 0.69 C ATOM 544 O GLU A 34 -7.615 -8.157 -7.540 1.00 0.95 O ATOM 545 CB GLU A 34 -5.106 -7.481 -5.657 1.00 0.73 C ATOM 546 CG GLU A 34 -6.136 -7.840 -4.585 1.00 0.83 C ATOM 547 CD GLU A 34 -6.541 -9.306 -4.661 1.00 0.95 C ATOM 548 OE1 GLU A 34 -5.663 -10.184 -4.868 1.00 1.48 O ATOM 549 OE2 GLU A 34 -7.677 -9.636 -4.226 1.00 1.37 O ATOM 0 H GLU A 34 -3.809 -6.443 -7.372 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.347 -8.945 -7.331 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -4.156 -7.901 -5.328 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -5.000 -6.396 -5.635 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -5.724 -7.627 -3.599 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -7.019 -7.212 -4.704 1.00 0.83 H new ATOM 556 N GLY A 35 -6.750 -6.399 -8.475 1.00 0.63 N ATOM 557 CA GLY A 35 -7.906 -5.928 -9.172 1.00 0.68 C ATOM 558 C GLY A 35 -8.703 -4.936 -8.397 1.00 0.76 C ATOM 559 O GLY A 35 -9.932 -4.991 -8.382 1.00 1.12 O ATOM 0 H GLY A 35 -5.965 -5.763 -8.615 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.594 -5.476 -10.113 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.541 -6.778 -9.422 1.00 0.68 H new ATOM 563 N ILE A 36 -8.047 -3.967 -7.734 1.00 0.70 N ATOM 564 CA ILE A 36 -8.694 -2.954 -6.959 1.00 0.76 C ATOM 565 C ILE A 36 -8.439 -1.621 -7.572 1.00 0.71 C ATOM 566 O ILE A 36 -7.302 -1.226 -7.823 1.00 0.73 O ATOM 567 CB ILE A 36 -8.102 -3.010 -5.583 1.00 0.88 C ATOM 568 CG1 ILE A 36 -7.929 -4.378 -4.901 1.00 0.91 C ATOM 569 CG2 ILE A 36 -8.950 -2.050 -4.733 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.631 -4.324 -3.403 1.00 1.16 C ATOM 0 H ILE A 36 -7.030 -3.886 -7.738 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.772 -3.112 -6.921 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.055 -2.724 -5.681 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -8.838 -4.960 -5.054 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.120 -4.914 -5.397 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.573 -2.040 -3.710 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.891 -1.045 -5.151 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -9.988 -2.383 -4.734 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.527 -5.338 -3.016 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.705 -3.774 -3.236 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.449 -3.821 -2.887 1.00 1.16 H new ATOM 582 N PRO A 37 -9.406 -0.778 -7.787 1.00 0.75 N ATOM 583 CA PRO A 37 -9.168 0.539 -8.299 1.00 0.79 C ATOM 584 C PRO A 37 -8.363 1.398 -7.386 1.00 0.75 C ATOM 585 O PRO A 37 -8.587 1.233 -6.188 1.00 0.75 O ATOM 586 CB PRO A 37 -10.510 1.237 -8.509 1.00 0.95 C ATOM 587 CG PRO A 37 -11.444 0.050 -8.796 1.00 1.02 C ATOM 588 CD PRO A 37 -10.827 -1.060 -7.930 1.00 0.85 C ATOM 0 HA PRO A 37 -8.607 0.412 -9.225 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.821 1.797 -7.627 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.478 1.942 -9.340 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.474 0.264 -8.512 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.453 -0.215 -9.853 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.309 -1.094 -6.953 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.978 -2.035 -8.394 1.00 0.85 H new ATOM 596 N PRO A 38 -7.523 2.313 -7.772 1.00 0.81 N ATOM 597 CA PRO A 38 -6.704 3.084 -6.882 1.00 0.85 C ATOM 598 C PRO A 38 -7.429 3.992 -5.949 1.00 0.89 C ATOM 599 O PRO A 38 -6.949 4.414 -4.898 1.00 0.99 O ATOM 600 CB PRO A 38 -5.738 3.914 -7.725 1.00 1.01 C ATOM 601 CG PRO A 38 -5.729 3.159 -9.065 1.00 1.25 C ATOM 602 CD PRO A 38 -7.152 2.586 -9.152 1.00 0.98 C ATOM 0 HA PRO A 38 -6.204 2.360 -6.239 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -6.082 4.942 -7.841 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.745 3.958 -7.278 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -5.510 3.824 -9.901 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.976 2.371 -9.079 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.838 3.296 -9.614 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -7.178 1.679 -9.756 1.00 0.98 H new ATOM 610 N ASP A 39 -8.664 4.349 -6.346 1.00 0.96 N ATOM 611 CA ASP A 39 -9.620 5.157 -5.655 1.00 1.11 C ATOM 612 C ASP A 39 -10.214 4.599 -4.409 1.00 1.00 C ATOM 613 O ASP A 39 -10.455 5.304 -3.430 1.00 1.14 O ATOM 614 CB ASP A 39 -10.756 5.486 -6.638 1.00 1.39 C ATOM 615 CG ASP A 39 -10.346 6.238 -7.896 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.668 5.724 -8.826 1.00 2.25 O ATOM 617 OD2 ASP A 39 -10.686 7.446 -8.001 1.00 2.23 O ATOM 0 H ASP A 39 -9.028 4.037 -7.246 1.00 0.96 H new ATOM 0 HA ASP A 39 -9.058 6.026 -5.313 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -11.236 4.553 -6.935 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.506 6.077 -6.112 1.00 1.39 H new ATOM 622 N GLN A 40 -10.196 3.255 -4.348 1.00 0.87 N ATOM 623 CA GLN A 40 -10.755 2.521 -3.256 1.00 0.84 C ATOM 624 C GLN A 40 -9.697 2.406 -2.213 1.00 0.67 C ATOM 625 O GLN A 40 -9.962 2.346 -1.013 1.00 0.80 O ATOM 626 CB GLN A 40 -11.183 1.084 -3.598 1.00 0.95 C ATOM 627 CG GLN A 40 -12.178 1.021 -4.759 1.00 1.32 C ATOM 628 CD GLN A 40 -13.482 1.759 -4.487 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.722 2.903 -4.868 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.489 1.078 -3.876 1.00 2.02 N ATOM 0 H GLN A 40 -9.785 2.667 -5.072 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.649 3.062 -2.945 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.300 0.497 -3.850 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.630 0.624 -2.717 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -11.711 1.442 -5.649 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.401 -0.023 -4.979 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.333 0.126 -3.544 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.400 1.519 -3.750 1.00 2.02 H new ATOM 639 N GLN A 41 -8.421 2.312 -2.627 1.00 0.56 N ATOM 640 CA GLN A 41 -7.352 1.962 -1.745 1.00 0.51 C ATOM 641 C GLN A 41 -6.753 3.101 -0.994 1.00 0.49 C ATOM 642 O GLN A 41 -6.309 4.108 -1.542 1.00 0.65 O ATOM 643 CB GLN A 41 -6.192 1.372 -2.564 1.00 0.67 C ATOM 644 CG GLN A 41 -6.586 0.278 -3.557 1.00 0.69 C ATOM 645 CD GLN A 41 -5.342 -0.095 -4.351 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.192 -0.077 -3.914 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.474 -0.387 -5.672 1.00 0.61 N ATOM 0 H GLN A 41 -8.127 2.482 -3.589 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.803 1.271 -1.032 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.707 2.180 -3.112 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.452 0.965 -1.875 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.980 -0.592 -3.031 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.373 0.631 -4.223 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.401 -0.418 -6.097 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.646 -0.575 -6.238 1.00 0.61 H new ATOM 656 N ARG A 42 -6.630 2.941 0.336 1.00 0.47 N ATOM 657 CA ARG A 42 -5.810 3.714 1.215 1.00 0.55 C ATOM 658 C ARG A 42 -4.793 2.777 1.768 1.00 0.46 C ATOM 659 O ARG A 42 -5.125 1.625 2.040 1.00 0.52 O ATOM 660 CB ARG A 42 -6.672 4.379 2.302 1.00 0.73 C ATOM 661 CG ARG A 42 -7.560 5.526 1.816 1.00 1.04 C ATOM 662 CD ARG A 42 -8.139 6.319 2.990 1.00 1.28 C ATOM 663 NE ARG A 42 -9.176 7.265 2.489 1.00 1.69 N ATOM 664 CZ ARG A 42 -10.068 7.906 3.298 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.171 7.632 4.631 1.00 2.34 N ATOM 666 NH2 ARG A 42 -11.009 8.691 2.695 1.00 2.78 N ATOM 0 H ARG A 42 -7.145 2.214 0.833 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.309 4.534 0.701 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.306 3.618 2.757 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.014 4.756 3.085 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.980 6.191 1.176 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.372 5.127 1.208 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.575 5.639 3.722 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.346 6.868 3.498 1.00 1.28 H new ATOM 0 HE ARG A 42 -9.221 7.443 1.486 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.568 6.927 5.055 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.851 8.133 5.204 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -11.025 8.779 1.679 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.696 9.189 3.261 1.00 2.78 H new ATOM 680 N LEU A 43 -3.549 3.258 1.941 1.00 0.46 N ATOM 681 CA LEU A 43 -2.513 2.439 2.488 1.00 0.42 C ATOM 682 C LEU A 43 -2.093 3.090 3.760 1.00 0.43 C ATOM 683 O LEU A 43 -1.754 4.273 3.736 1.00 0.55 O ATOM 684 CB LEU A 43 -1.290 2.344 1.561 1.00 0.55 C ATOM 685 CG LEU A 43 -1.483 1.638 0.208 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.218 1.727 -0.661 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.910 0.169 0.363 1.00 1.12 C ATOM 0 H LEU A 43 -3.262 4.208 1.704 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.890 1.426 2.629 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.935 3.356 1.366 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.497 1.827 2.101 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.293 2.168 -0.293 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.391 1.218 -1.609 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.021 2.774 -0.850 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.615 1.253 -0.141 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.032 -0.280 -0.623 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.146 -0.375 0.918 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.855 0.120 0.903 1.00 1.12 H new ATOM 699 N ILE A 44 -2.110 2.354 4.886 1.00 0.42 N ATOM 700 CA ILE A 44 -1.661 2.681 6.204 1.00 0.46 C ATOM 701 C ILE A 44 -0.345 2.010 6.402 1.00 0.42 C ATOM 702 O ILE A 44 -0.181 0.914 5.868 1.00 0.53 O ATOM 703 CB ILE A 44 -2.693 2.241 7.199 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.127 2.737 6.946 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.252 2.600 8.628 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.306 4.250 6.821 1.00 1.27 C ATOM 0 H ILE A 44 -2.489 1.407 4.864 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.529 3.754 6.342 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.747 1.160 7.070 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.494 2.272 6.031 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.760 2.383 7.759 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.013 2.273 9.337 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.309 2.102 8.853 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.121 3.679 8.708 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.357 4.479 6.644 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -3.980 4.732 7.742 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.709 4.619 5.987 1.00 1.27 H new ATOM 718 N PHE A 45 0.564 2.674 7.138 1.00 0.42 N ATOM 719 CA PHE A 45 1.782 2.034 7.530 1.00 0.46 C ATOM 720 C PHE A 45 2.062 2.534 8.905 1.00 0.68 C ATOM 721 O PHE A 45 2.217 3.743 9.072 1.00 1.50 O ATOM 722 CB PHE A 45 2.968 2.611 6.739 1.00 0.56 C ATOM 723 CG PHE A 45 4.264 1.889 6.887 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.303 0.524 6.726 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.344 2.501 7.478 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.439 -0.183 7.043 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.520 1.833 7.726 1.00 1.33 C ATOM 728 CZ PHE A 45 6.543 0.471 7.534 1.00 1.02 C ATOM 0 H PHE A 45 0.460 3.637 7.457 1.00 0.42 H new ATOM 0 HA PHE A 45 1.682 0.956 7.405 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.702 2.626 5.682 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.114 3.647 7.046 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.435 0.004 6.348 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.266 3.541 7.757 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.463 -1.254 6.906 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.400 2.362 8.062 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.436 -0.089 7.771 1.00 1.02 H new ATOM 738 N ALA A 46 2.057 1.736 9.987 1.00 0.81 N ATOM 739 CA ALA A 46 2.378 2.110 11.329 1.00 0.96 C ATOM 740 C ALA A 46 1.427 3.027 12.017 1.00 0.97 C ATOM 741 O ALA A 46 1.663 3.782 12.959 1.00 1.21 O ATOM 742 CB ALA A 46 3.779 2.730 11.465 1.00 1.20 C ATOM 0 H ALA A 46 1.808 0.749 9.916 1.00 0.81 H new ATOM 0 HA ALA A 46 2.317 1.142 11.826 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.961 2.992 12.507 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.529 2.011 11.135 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.841 3.627 10.849 1.00 1.20 H new ATOM 748 N GLY A 47 0.189 3.150 11.505 1.00 0.99 N ATOM 749 CA GLY A 47 -0.876 3.985 11.968 1.00 1.10 C ATOM 750 C GLY A 47 -1.024 5.203 11.121 1.00 1.03 C ATOM 751 O GLY A 47 -1.947 5.989 11.324 1.00 1.30 O ATOM 0 H GLY A 47 -0.091 2.610 10.686 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.809 3.422 11.963 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.686 4.279 13.000 1.00 1.10 H new ATOM 755 N LYS A 48 -0.108 5.465 10.172 1.00 0.98 N ATOM 756 CA LYS A 48 -0.077 6.634 9.348 1.00 1.05 C ATOM 757 C LYS A 48 -0.559 6.265 7.987 1.00 0.84 C ATOM 758 O LYS A 48 -0.260 5.196 7.458 1.00 0.81 O ATOM 759 CB LYS A 48 1.349 7.204 9.297 1.00 1.42 C ATOM 760 CG LYS A 48 1.599 8.175 8.139 1.00 1.61 C ATOM 761 CD LYS A 48 3.001 8.781 8.053 1.00 1.87 C ATOM 762 CE LYS A 48 3.351 9.683 9.240 1.00 2.22 C ATOM 763 NZ LYS A 48 2.431 10.842 9.278 1.00 2.55 N ATOM 0 H LYS A 48 0.657 4.822 9.968 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.726 7.406 9.760 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.557 7.716 10.236 1.00 1.42 H new ATOM 0 HB3 LYS A 48 2.056 6.377 9.222 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.394 7.653 7.204 1.00 1.61 H new ATOM 0 HG3 LYS A 48 0.878 8.989 8.214 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.733 7.976 7.991 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.083 9.358 7.132 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.279 9.119 10.170 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.382 10.028 9.155 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 2.800 11.557 9.937 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 2.354 11.255 8.327 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 1.492 10.529 9.597 1.00 2.55 H new ATOM 777 N GLN A 49 -1.462 7.134 7.498 1.00 0.84 N ATOM 778 CA GLN A 49 -1.916 7.148 6.142 1.00 0.80 C ATOM 779 C GLN A 49 -0.880 7.708 5.228 1.00 0.72 C ATOM 780 O GLN A 49 -0.465 8.838 5.484 1.00 0.83 O ATOM 781 CB GLN A 49 -3.227 7.951 6.105 1.00 1.03 C ATOM 782 CG GLN A 49 -3.978 7.660 4.804 1.00 1.67 C ATOM 783 CD GLN A 49 -5.210 8.540 4.646 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.326 8.293 5.100 1.00 2.24 O ATOM 785 NE2 GLN A 49 -4.924 9.630 3.884 1.00 2.48 N ATOM 0 H GLN A 49 -1.894 7.858 8.072 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.099 6.134 5.787 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.849 7.689 6.961 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.013 9.017 6.181 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.310 7.817 3.957 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.277 6.612 4.785 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -3.976 9.776 3.538 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -5.658 10.301 3.658 1.00 2.48 H new ATOM 794 N LEU A 50 -0.502 6.967 4.172 1.00 0.69 N ATOM 795 CA LEU A 50 0.597 7.359 3.343 1.00 0.66 C ATOM 796 C LEU A 50 0.108 8.337 2.332 1.00 0.72 C ATOM 797 O LEU A 50 -1.057 8.259 1.946 1.00 0.90 O ATOM 798 CB LEU A 50 1.136 6.120 2.609 1.00 0.65 C ATOM 799 CG LEU A 50 1.500 4.968 3.561 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.956 3.706 2.811 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.573 5.505 4.524 1.00 0.74 C ATOM 0 H LEU A 50 -0.956 6.098 3.891 1.00 0.69 H new ATOM 0 HA LEU A 50 1.384 7.805 3.952 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.388 5.773 1.897 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.018 6.401 2.033 1.00 0.65 H new ATOM 0 HG LEU A 50 0.621 4.646 4.119 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.201 2.924 3.530 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.154 3.361 2.158 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.837 3.937 2.212 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.863 4.719 5.221 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.446 5.825 3.955 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.172 6.352 5.080 1.00 0.74 H new ATOM 813 N GLU A 51 0.985 9.237 1.851 1.00 0.70 N ATOM 814 CA GLU A 51 0.622 10.157 0.819 1.00 0.76 C ATOM 815 C GLU A 51 1.007 9.636 -0.523 1.00 0.77 C ATOM 816 O GLU A 51 2.080 9.077 -0.748 1.00 1.23 O ATOM 817 CB GLU A 51 1.355 11.484 1.075 1.00 0.88 C ATOM 818 CG GLU A 51 0.949 12.598 0.108 1.00 1.35 C ATOM 819 CD GLU A 51 1.269 13.982 0.655 1.00 1.46 C ATOM 820 OE1 GLU A 51 2.414 14.507 0.690 1.00 1.94 O ATOM 821 OE2 GLU A 51 0.308 14.577 1.209 1.00 1.89 O ATOM 0 H GLU A 51 1.947 9.327 2.178 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.459 10.299 0.832 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.157 11.809 2.096 1.00 0.88 H new ATOM 0 HB3 GLU A 51 2.429 11.318 0.996 1.00 0.88 H new ATOM 0 HG2 GLU A 51 1.464 12.457 -0.842 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.120 12.528 -0.095 1.00 1.35 H new ATOM 828 N ASP A 52 0.021 9.806 -1.422 1.00 0.66 N ATOM 829 CA ASP A 52 0.064 9.244 -2.736 1.00 0.65 C ATOM 830 C ASP A 52 1.278 9.590 -3.528 1.00 0.60 C ATOM 831 O ASP A 52 2.085 8.772 -3.969 1.00 0.62 O ATOM 832 CB ASP A 52 -1.200 9.625 -3.526 1.00 0.81 C ATOM 833 CG ASP A 52 -2.413 8.825 -3.071 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.916 8.993 -1.929 1.00 1.56 O ATOM 835 OD2 ASP A 52 -2.964 8.139 -3.972 1.00 1.44 O ATOM 0 H ASP A 52 -0.824 10.345 -1.232 1.00 0.66 H new ATOM 0 HA ASP A 52 0.110 8.166 -2.580 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.399 10.689 -3.402 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.030 9.454 -4.589 1.00 0.81 H new ATOM 840 N GLY A 53 1.543 10.904 -3.643 1.00 0.68 N ATOM 841 CA GLY A 53 2.769 11.415 -4.170 1.00 0.73 C ATOM 842 C GLY A 53 3.824 11.668 -3.149 1.00 0.72 C ATOM 843 O GLY A 53 4.268 12.792 -2.917 1.00 0.97 O ATOM 0 H GLY A 53 0.885 11.631 -3.361 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.155 10.710 -4.906 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.562 12.346 -4.699 1.00 0.73 H new ATOM 847 N ARG A 54 4.252 10.574 -2.494 1.00 0.64 N ATOM 848 CA ARG A 54 5.482 10.483 -1.771 1.00 0.63 C ATOM 849 C ARG A 54 5.995 9.171 -2.257 1.00 0.59 C ATOM 850 O ARG A 54 5.281 8.323 -2.790 1.00 0.62 O ATOM 851 CB ARG A 54 5.420 10.670 -0.246 1.00 0.69 C ATOM 852 CG ARG A 54 5.141 12.072 0.300 1.00 0.82 C ATOM 853 CD ARG A 54 6.262 13.080 0.039 1.00 1.18 C ATOM 854 NE ARG A 54 5.618 14.423 0.029 1.00 1.50 N ATOM 855 CZ ARG A 54 6.201 15.463 0.694 1.00 2.00 C ATOM 856 NH1 ARG A 54 7.491 15.531 1.136 1.00 2.48 N ATOM 857 NH2 ARG A 54 5.481 16.616 0.818 1.00 2.49 N ATOM 0 H ARG A 54 3.712 9.709 -2.468 1.00 0.64 H new ATOM 0 HA ARG A 54 6.152 11.321 -1.964 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.649 10.003 0.140 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.370 10.334 0.170 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.219 12.447 -0.145 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.971 12.004 1.375 1.00 0.82 H new ATOM 0 HD2 ARG A 54 7.027 13.021 0.813 1.00 1.18 H new ATOM 0 HD3 ARG A 54 6.754 12.877 -0.912 1.00 1.18 H new ATOM 0 HE ARG A 54 4.742 14.566 -0.474 1.00 1.50 H new ATOM 0 HH11 ARG A 54 8.126 14.749 0.978 1.00 2.48 H new ATOM 0 HH12 ARG A 54 7.819 16.364 1.625 1.00 2.48 H new ATOM 0 HH21 ARG A 54 4.543 16.677 0.421 1.00 2.49 H new ATOM 0 HH22 ARG A 54 5.881 17.417 1.308 1.00 2.49 H new ATOM 871 N THR A 55 7.321 8.999 -2.119 1.00 0.63 N ATOM 872 CA THR A 55 8.004 7.789 -2.458 1.00 0.61 C ATOM 873 C THR A 55 8.018 6.864 -1.290 1.00 0.59 C ATOM 874 O THR A 55 7.732 7.089 -0.114 1.00 0.64 O ATOM 875 CB THR A 55 9.430 7.892 -2.912 1.00 0.68 C ATOM 876 OG1 THR A 55 10.327 8.339 -1.906 1.00 0.75 O ATOM 877 CG2 THR A 55 9.644 8.882 -4.070 1.00 0.76 C ATOM 0 H THR A 55 7.939 9.726 -1.759 1.00 0.63 H new ATOM 0 HA THR A 55 7.429 7.438 -3.315 1.00 0.61 H new ATOM 0 HB THR A 55 9.638 6.864 -3.210 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.878 8.998 -1.337 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.699 8.901 -4.342 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.053 8.569 -4.931 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.331 9.879 -3.759 1.00 0.76 H new ATOM 885 N LEU A 56 8.454 5.605 -1.472 1.00 0.58 N ATOM 886 CA LEU A 56 8.586 4.684 -0.386 1.00 0.59 C ATOM 887 C LEU A 56 9.728 5.045 0.499 1.00 0.64 C ATOM 888 O LEU A 56 9.722 4.779 1.700 1.00 0.70 O ATOM 889 CB LEU A 56 8.742 3.221 -0.836 1.00 0.60 C ATOM 890 CG LEU A 56 7.434 2.746 -1.491 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.658 1.526 -2.401 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.355 2.437 -0.439 1.00 1.03 C ATOM 0 H LEU A 56 8.717 5.222 -2.380 1.00 0.58 H new ATOM 0 HA LEU A 56 7.650 4.762 0.166 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.568 3.132 -1.541 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.984 2.590 0.019 1.00 0.60 H new ATOM 0 HG LEU A 56 7.080 3.568 -2.113 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.709 1.223 -2.843 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.361 1.787 -3.192 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.063 0.703 -1.813 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.445 2.104 -0.938 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.711 1.652 0.228 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.143 3.336 0.140 1.00 1.03 H new ATOM 904 N SER A 57 10.817 5.540 -0.115 1.00 0.68 N ATOM 905 CA SER A 57 12.051 5.982 0.454 1.00 0.75 C ATOM 906 C SER A 57 11.887 6.967 1.560 1.00 0.76 C ATOM 907 O SER A 57 12.548 6.918 2.596 1.00 0.84 O ATOM 908 CB SER A 57 13.027 6.666 -0.519 1.00 0.84 C ATOM 909 OG SER A 57 14.376 6.574 -0.083 1.00 1.19 O ATOM 0 H SER A 57 10.830 5.640 -1.130 1.00 0.68 H new ATOM 0 HA SER A 57 12.456 5.031 0.799 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.934 6.209 -1.504 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.753 7.715 -0.627 1.00 0.84 H new ATOM 0 HG SER A 57 14.960 7.020 -0.731 1.00 1.19 H new ATOM 915 N ASP A 58 10.870 7.841 1.451 1.00 0.75 N ATOM 916 CA ASP A 58 10.344 8.836 2.333 1.00 0.78 C ATOM 917 C ASP A 58 9.820 8.203 3.576 1.00 0.77 C ATOM 918 O ASP A 58 9.844 8.772 4.666 1.00 0.86 O ATOM 919 CB ASP A 58 9.134 9.538 1.694 1.00 0.83 C ATOM 920 CG ASP A 58 9.570 10.590 0.684 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.224 11.567 1.140 1.00 1.90 O ATOM 922 OD2 ASP A 58 9.371 10.384 -0.542 1.00 1.86 O ATOM 0 H ASP A 58 10.327 7.842 0.587 1.00 0.75 H new ATOM 0 HA ASP A 58 11.154 9.535 2.541 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.501 8.799 1.202 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.531 10.006 2.472 1.00 0.83 H new ATOM 927 N TYR A 59 9.324 6.956 3.504 1.00 0.72 N ATOM 928 CA TYR A 59 8.803 6.263 4.642 1.00 0.73 C ATOM 929 C TYR A 59 9.819 5.314 5.178 1.00 0.76 C ATOM 930 O TYR A 59 10.799 4.998 4.504 1.00 0.89 O ATOM 931 CB TYR A 59 7.433 5.636 4.330 1.00 0.73 C ATOM 932 CG TYR A 59 6.462 6.673 3.878 1.00 0.67 C ATOM 933 CD1 TYR A 59 6.265 7.736 4.728 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.844 6.581 2.653 1.00 0.67 C ATOM 935 CE1 TYR A 59 5.413 8.752 4.364 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.917 7.549 2.346 1.00 0.70 C ATOM 937 CZ TYR A 59 4.764 8.649 3.157 1.00 0.74 C ATOM 938 OH TYR A 59 3.961 9.771 2.862 1.00 0.86 O ATOM 0 H TYR A 59 9.284 6.418 2.639 1.00 0.72 H new ATOM 0 HA TYR A 59 8.607 6.970 5.448 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.545 4.876 3.557 1.00 0.73 H new ATOM 0 HB3 TYR A 59 7.048 5.134 5.218 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.778 7.773 5.678 1.00 0.74 H new ATOM 0 HD2 TYR A 59 6.076 5.784 1.963 1.00 0.67 H new ATOM 0 HE1 TYR A 59 5.258 9.606 5.007 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.305 7.445 1.462 1.00 0.70 H new ATOM 0 HH TYR A 59 4.349 10.569 3.277 1.00 0.86 H new ATOM 948 N ASN A 60 9.641 4.737 6.379 1.00 0.74 N ATOM 949 CA ASN A 60 10.595 3.825 6.927 1.00 0.79 C ATOM 950 C ASN A 60 10.282 2.430 6.503 1.00 0.75 C ATOM 951 O ASN A 60 9.954 1.551 7.297 1.00 0.86 O ATOM 952 CB ASN A 60 10.516 3.785 8.462 1.00 0.95 C ATOM 953 CG ASN A 60 10.976 5.164 8.912 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.148 5.539 8.873 1.00 1.84 O ATOM 955 ND2 ASN A 60 10.010 6.000 9.378 1.00 1.83 N ATOM 0 H ASN A 60 8.830 4.904 6.974 1.00 0.74 H new ATOM 0 HA ASN A 60 11.571 4.165 6.580 1.00 0.79 H new ATOM 0 HB2 ASN A 60 9.501 3.577 8.800 1.00 0.95 H new ATOM 0 HB3 ASN A 60 11.155 3.002 8.871 1.00 0.95 H new ATOM 0 HD21 ASN A 60 10.256 6.938 9.695 1.00 1.83 H new ATOM 0 HD22 ASN A 60 9.039 5.689 9.410 1.00 1.83 H new ATOM 962 N ILE A 61 10.347 2.209 5.178 1.00 0.67 N ATOM 963 CA ILE A 61 10.129 0.939 4.558 1.00 0.65 C ATOM 964 C ILE A 61 11.383 0.141 4.673 1.00 0.66 C ATOM 965 O ILE A 61 12.467 0.641 4.377 1.00 0.75 O ATOM 966 CB ILE A 61 9.770 1.076 3.109 1.00 0.63 C ATOM 967 CG1 ILE A 61 8.475 1.902 3.018 1.00 0.70 C ATOM 968 CG2 ILE A 61 9.588 -0.345 2.550 1.00 0.72 C ATOM 969 CD1 ILE A 61 7.195 1.318 3.615 1.00 0.82 C ATOM 0 H ILE A 61 10.561 2.949 4.509 1.00 0.67 H new ATOM 0 HA ILE A 61 9.296 0.448 5.062 1.00 0.65 H new ATOM 0 HB ILE A 61 10.539 1.587 2.529 1.00 0.63 H new ATOM 0 HG12 ILE A 61 8.659 2.861 3.502 1.00 0.70 H new ATOM 0 HG13 ILE A 61 8.286 2.107 1.964 1.00 0.70 H new ATOM 0 HG21 ILE A 61 9.325 -0.290 1.494 1.00 0.72 H new ATOM 0 HG22 ILE A 61 10.518 -0.903 2.664 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.792 -0.852 3.096 1.00 0.72 H new ATOM 0 HD11 ILE A 61 6.373 2.019 3.470 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.959 0.376 3.120 1.00 0.82 H new ATOM 0 HD13 ILE A 61 7.338 1.142 4.681 1.00 0.82 H new ATOM 981 N GLN A 62 11.315 -1.106 5.172 1.00 0.67 N ATOM 982 CA GLN A 62 12.453 -1.896 5.526 1.00 0.70 C ATOM 983 C GLN A 62 12.898 -2.935 4.555 1.00 0.62 C ATOM 984 O GLN A 62 13.210 -2.621 3.406 1.00 0.64 O ATOM 985 CB GLN A 62 12.334 -2.517 6.929 1.00 0.85 C ATOM 986 CG GLN A 62 12.472 -1.405 7.972 1.00 1.27 C ATOM 987 CD GLN A 62 12.377 -2.013 9.364 1.00 1.57 C ATOM 988 OE1 GLN A 62 11.552 -2.854 9.717 1.00 2.08 O ATOM 989 NE2 GLN A 62 13.298 -1.659 10.300 1.00 2.16 N ATOM 0 H GLN A 62 10.429 -1.584 5.336 1.00 0.67 H new ATOM 0 HA GLN A 62 13.241 -1.144 5.509 1.00 0.70 H new ATOM 0 HB2 GLN A 62 11.374 -3.021 7.039 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.108 -3.270 7.075 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.426 -0.892 7.850 1.00 1.27 H new ATOM 0 HG3 GLN A 62 11.689 -0.660 7.833 1.00 1.27 H new ATOM 0 HE21 GLN A 62 14.013 -0.967 10.076 1.00 2.16 H new ATOM 0 HE22 GLN A 62 13.274 -2.086 11.226 1.00 2.16 H new ATOM 998 N LYS A 63 12.897 -4.215 4.966 1.00 0.64 N ATOM 999 CA LYS A 63 13.255 -5.309 4.118 1.00 0.62 C ATOM 1000 C LYS A 63 12.045 -6.005 3.597 1.00 0.59 C ATOM 1001 O LYS A 63 11.825 -6.115 2.392 1.00 0.66 O ATOM 1002 CB LYS A 63 14.085 -6.366 4.866 1.00 0.74 C ATOM 1003 CG LYS A 63 14.431 -7.622 4.065 1.00 0.89 C ATOM 1004 CD LYS A 63 15.237 -8.612 4.908 1.00 1.11 C ATOM 1005 CE LYS A 63 15.579 -9.898 4.152 1.00 1.47 C ATOM 1006 NZ LYS A 63 14.435 -10.637 3.573 1.00 2.12 N ATOM 0 H LYS A 63 12.641 -4.497 5.912 1.00 0.64 H new ATOM 0 HA LYS A 63 13.837 -4.875 3.305 1.00 0.62 H new ATOM 0 HB2 LYS A 63 15.013 -5.903 5.201 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.538 -6.666 5.760 1.00 0.74 H new ATOM 0 HG2 LYS A 63 13.514 -8.099 3.717 1.00 0.89 H new ATOM 0 HG3 LYS A 63 15.002 -7.345 3.179 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.160 -8.134 5.237 1.00 1.11 H new ATOM 0 HD3 LYS A 63 14.670 -8.863 5.805 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.270 -9.649 3.346 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.109 -10.565 4.832 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 14.709 -11.626 3.407 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 13.632 -10.606 4.233 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 14.159 -10.198 2.671 1.00 2.12 H new ATOM 1020 N GLU A 64 11.168 -6.553 4.459 1.00 0.57 N ATOM 1021 CA GLU A 64 9.940 -7.203 4.127 1.00 0.58 C ATOM 1022 C GLU A 64 8.872 -6.618 4.985 1.00 0.56 C ATOM 1023 O GLU A 64 8.368 -7.177 5.958 1.00 0.70 O ATOM 1024 CB GLU A 64 10.186 -8.715 4.274 1.00 0.72 C ATOM 1025 CG GLU A 64 10.758 -8.952 5.674 1.00 0.96 C ATOM 1026 CD GLU A 64 11.330 -10.347 5.888 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.374 -10.660 5.257 1.00 1.71 O ATOM 1028 OE2 GLU A 64 10.880 -11.189 6.710 1.00 1.69 O ATOM 0 H GLU A 64 11.333 -6.539 5.465 1.00 0.57 H new ATOM 0 HA GLU A 64 9.597 -7.050 3.104 1.00 0.58 H new ATOM 0 HB2 GLU A 64 9.257 -9.270 4.140 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.880 -9.067 3.511 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.541 -8.218 5.863 1.00 0.96 H new ATOM 0 HG3 GLU A 64 9.973 -8.777 6.409 1.00 0.96 H new ATOM 1035 N SER A 65 8.428 -5.389 4.665 1.00 0.51 N ATOM 1036 CA SER A 65 7.609 -4.600 5.533 1.00 0.51 C ATOM 1037 C SER A 65 6.172 -4.863 5.239 1.00 0.43 C ATOM 1038 O SER A 65 5.881 -5.054 4.060 1.00 0.50 O ATOM 1039 CB SER A 65 7.682 -3.072 5.374 1.00 0.65 C ATOM 1040 OG SER A 65 8.878 -2.558 5.942 1.00 1.04 O ATOM 0 H SER A 65 8.644 -4.932 3.779 1.00 0.51 H new ATOM 0 HA SER A 65 7.982 -4.888 6.516 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.635 -2.810 4.317 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.819 -2.611 5.855 1.00 0.65 H new ATOM 0 HG SER A 65 8.721 -1.646 6.265 1.00 1.04 H new ATOM 1046 N THR A 66 5.306 -4.899 6.267 1.00 0.45 N ATOM 1047 CA THR A 66 3.908 -5.122 6.064 1.00 0.45 C ATOM 1048 C THR A 66 3.244 -3.789 6.084 1.00 0.43 C ATOM 1049 O THR A 66 3.382 -2.972 6.993 1.00 0.58 O ATOM 1050 CB THR A 66 3.288 -5.992 7.116 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.841 -7.293 6.981 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.754 -6.083 7.059 1.00 0.78 C ATOM 0 H THR A 66 5.575 -4.773 7.243 1.00 0.45 H new ATOM 0 HA THR A 66 3.777 -5.643 5.116 1.00 0.45 H new ATOM 0 HB THR A 66 3.513 -5.535 8.080 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.454 -7.885 7.659 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.398 -6.734 7.858 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.326 -5.088 7.183 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.449 -6.492 6.096 1.00 0.78 H new ATOM 1060 N LEU A 67 2.461 -3.489 5.033 1.00 0.38 N ATOM 1061 CA LEU A 67 1.673 -2.305 4.885 1.00 0.38 C ATOM 1062 C LEU A 67 0.245 -2.713 4.996 1.00 0.37 C ATOM 1063 O LEU A 67 -0.113 -3.882 4.856 1.00 0.50 O ATOM 1064 CB LEU A 67 1.824 -1.712 3.473 1.00 0.46 C ATOM 1065 CG LEU A 67 3.067 -0.871 3.135 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.422 -1.575 3.319 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.914 -0.185 1.767 1.00 1.31 C ATOM 0 H LEU A 67 2.373 -4.116 4.233 1.00 0.38 H new ATOM 0 HA LEU A 67 1.987 -1.579 5.635 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.787 -2.540 2.765 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.948 -1.091 3.284 1.00 0.46 H new ATOM 0 HG LEU A 67 3.104 -0.095 3.900 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.227 -0.890 3.052 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.535 -1.880 4.359 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.466 -2.454 2.676 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.807 0.403 1.553 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.784 -0.941 0.993 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.043 0.470 1.784 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.727 -1.801 5.173 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.086 -2.113 5.489 1.00 0.37 C ATOM 1081 C HIS A 68 -3.042 -1.530 4.504 1.00 0.35 C ATOM 1082 O HIS A 68 -2.852 -0.347 4.224 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.573 -1.686 6.885 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.726 -2.427 7.876 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.845 -3.749 8.253 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -0.783 -1.879 8.687 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.933 -3.946 9.243 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.339 -2.821 9.594 1.00 1.51 N ATOM 0 H HIS A 68 -0.557 -0.799 5.092 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.077 -3.203 5.458 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.473 -0.609 7.018 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.628 -1.927 7.019 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -0.433 -0.859 8.631 1.00 1.48 H new ATOM 0 HE1 HIS A 68 -0.721 -4.907 9.688 1.00 1.41 H new ATOM 0 HE2 HIS A 68 0.309 -2.678 10.369 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.941 -2.360 3.947 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.848 -1.834 2.974 1.00 0.38 C ATOM 1098 C LEU A 69 -6.220 -1.621 3.512 1.00 0.41 C ATOM 1099 O LEU A 69 -6.869 -2.573 3.942 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.902 -2.756 1.744 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.849 -2.337 0.607 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.210 -1.222 -0.238 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -6.376 -3.508 -0.240 1.00 1.14 C ATOM 0 H LEU A 69 -4.041 -3.353 4.157 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.465 -0.855 2.687 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.895 -2.837 1.335 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.192 -3.752 2.078 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.746 -1.935 1.077 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.892 -0.936 -1.039 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.009 -0.357 0.394 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.276 -1.582 -0.669 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -7.036 -3.126 -1.019 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -5.537 -4.031 -0.700 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.929 -4.198 0.397 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.667 -0.352 3.532 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.957 0.077 3.972 1.00 0.56 C ATOM 1117 C VAL A 70 -8.707 0.412 2.727 1.00 0.55 C ATOM 1118 O VAL A 70 -8.124 1.116 1.905 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.887 1.290 4.852 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.276 1.944 4.941 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.381 1.000 6.274 1.00 0.97 C ATOM 0 H VAL A 70 -6.086 0.426 3.219 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.433 -0.704 4.565 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.162 1.959 4.389 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.223 2.825 5.581 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.604 2.239 3.944 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.987 1.233 5.361 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.359 1.926 6.848 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -8.048 0.288 6.759 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.376 0.580 6.224 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.921 -0.133 2.530 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.746 0.220 1.417 1.00 0.84 C ATOM 1133 C LEU A 71 -11.767 1.239 1.792 1.00 0.85 C ATOM 1134 O LEU A 71 -12.670 0.971 2.582 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.394 -1.031 0.800 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.370 -2.028 0.232 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.896 -3.382 -0.273 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.509 -1.396 -0.874 1.00 2.78 C ATOM 0 H LEU A 71 -10.335 -0.828 3.151 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.108 0.674 0.659 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.996 -1.531 1.558 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.073 -0.725 0.004 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.783 -2.262 1.120 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.064 -3.980 -0.644 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.386 -3.910 0.545 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.612 -3.217 -1.078 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.799 -2.133 -1.248 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.151 -1.064 -1.690 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.966 -0.542 -0.469 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.813 2.404 1.121 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.766 3.460 1.269 1.00 1.10 C ATOM 1152 C ARG A 72 -13.890 3.168 0.334 1.00 1.35 C ATOM 1153 O ARG A 72 -13.848 3.451 -0.862 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.076 4.806 0.994 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.825 6.095 0.643 1.00 1.65 C ATOM 1156 CD ARG A 72 -13.821 6.543 1.714 1.00 1.99 C ATOM 1157 NE ARG A 72 -14.551 7.671 1.068 1.00 2.54 N ATOM 1158 CZ ARG A 72 -15.816 8.061 1.401 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -16.334 7.854 2.647 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -16.647 8.550 0.435 1.00 3.75 N ATOM 0 H ARG A 72 -11.117 2.625 0.409 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.168 3.525 2.280 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.482 5.030 1.880 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.376 4.628 0.178 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.100 6.892 0.479 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -13.358 5.950 -0.297 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -14.498 5.736 1.994 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -13.313 6.863 2.624 1.00 1.99 H new ATOM 0 HE ARG A 72 -14.073 8.186 0.328 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -15.771 7.395 3.363 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -17.284 8.158 2.862 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -16.322 8.622 -0.529 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -17.593 8.843 0.677 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.107 2.880 0.828 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.361 2.723 0.158 1.00 1.93 C ATOM 1176 C LEU A 73 -17.071 4.032 0.165 1.00 2.13 C ATOM 1177 O LEU A 73 -17.102 4.819 1.110 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.159 1.732 1.023 1.00 2.23 C ATOM 1179 CG LEU A 73 -16.755 0.250 1.100 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.785 -0.498 1.963 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -16.791 -0.418 -0.285 1.00 3.14 C ATOM 0 H LEU A 73 -15.222 2.739 1.832 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.243 2.381 -0.870 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.152 2.119 2.042 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -18.192 1.765 0.677 1.00 2.23 H new ATOM 0 HG LEU A 73 -15.746 0.205 1.511 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -17.511 -1.551 2.026 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.803 -0.067 2.964 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.773 -0.407 1.511 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -16.500 -1.464 -0.192 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -17.800 -0.357 -0.692 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -16.098 0.093 -0.954 1.00 3.14 H new ATOM 1193 N ARG A 74 -17.670 4.332 -1.001 1.00 2.32 N ATOM 1194 CA ARG A 74 -18.610 5.390 -1.202 1.00 2.55 C ATOM 1195 C ARG A 74 -19.923 5.047 -0.588 1.00 2.58 C ATOM 1196 O ARG A 74 -20.340 3.890 -0.584 1.00 3.08 O ATOM 1197 CB ARG A 74 -19.037 5.600 -2.664 1.00 3.29 C ATOM 1198 CG ARG A 74 -17.821 5.873 -3.552 1.00 4.01 C ATOM 1199 CD ARG A 74 -18.141 5.961 -5.045 1.00 4.67 C ATOM 1200 NE ARG A 74 -19.085 7.108 -5.166 1.00 5.36 N ATOM 1201 CZ ARG A 74 -18.734 8.395 -4.876 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -17.438 8.789 -5.041 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -19.636 9.290 -4.377 1.00 6.80 N ATOM 0 H ARG A 74 -17.486 3.804 -1.854 1.00 2.32 H new ATOM 0 HA ARG A 74 -18.090 6.254 -0.789 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -19.565 4.717 -3.024 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -19.734 6.436 -2.727 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -17.357 6.807 -3.236 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -17.086 5.083 -3.395 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -17.239 6.128 -5.634 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -18.592 5.038 -5.408 1.00 4.67 H new ATOM 0 HE ARG A 74 -20.038 6.923 -5.480 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -16.742 8.124 -5.378 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -17.165 9.748 -4.827 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -20.601 9.003 -4.212 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -19.345 10.245 -4.170 1.00 6.80 H new ATOM 1217 N GLY A 75 -20.635 5.996 0.045 1.00 2.73 N ATOM 1218 CA GLY A 75 -21.771 5.647 0.842 1.00 3.22 C ATOM 1219 C GLY A 75 -21.932 6.757 1.823 1.00 3.16 C ATOM 1220 O GLY A 75 -22.751 7.651 1.619 1.00 3.57 O ATOM 0 H GLY A 75 -20.428 6.994 0.007 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -22.663 5.537 0.225 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -21.615 4.695 1.350 1.00 3.22 H new ATOM 1224 N GLY A 76 -21.056 6.823 2.842 1.00 3.14 N ATOM 1225 CA GLY A 76 -21.004 7.799 3.886 1.00 3.37 C ATOM 1226 C GLY A 76 -19.746 8.654 3.898 1.00 3.48 C ATOM 1227 O GLY A 76 -18.869 8.503 3.005 1.00 3.87 O ATOM 1228 OXT GLY A 76 -19.556 9.476 4.835 1.00 3.70 O ATOM 0 H GLY A 76 -20.317 6.128 2.942 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -21.871 8.454 3.795 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -21.089 7.289 4.846 1.00 3.37 H new TER 1232 GLY A 76