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 22 THR OG1 : rot 180:sc= 0.0807 USER MOD Set 1.2: A 25 ASN : amide:sc= -0.421 X(o=-0.34,f=-0.54) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.382 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.00213 USER MOD Single : A 1 MET CE :methyl 180:sc= -0.0856 (180deg=-0.0856) USER MOD Single : A 1 MET N :NH3+ 151:sc= 1.27 (180deg=1.13) USER MOD Single : A 2 GLN : amide:sc= -0.0696 K(o=-0.07,f=-0.99) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -141:sc= 0.856 (180deg=-0.808!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -56:sc= 0.058 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0151 USER MOD Single : A 27 LYS NZ :NH3+ -159:sc= 1.81 (180deg=1.47) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= 1.27 (180deg=1.12) USER MOD Single : A 31 GLN : amide:sc= -1.85! C(o=-1.8!,f=-1.7!) USER MOD Single : A 33 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0296) USER MOD Single : A 40 GLN : amide:sc= -0.0459 K(o=-0.046,f=-2.3!) USER MOD Single : A 41 GLN : amide:sc= 0.496 K(o=0.5,f=-0.21) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.859 K(o=-0.86,f=-5!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 50:sc= 0.0695 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+ 176:sc= 1.27 (180deg=1.08) USER MOD Single : A 65 SER OG : rot 94:sc= 1.18 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc=-0.00746 X(o=-0.0075,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.717 -7.283 -4.984 1.00 9.67 N ATOM 2 CA MET A 1 11.523 -7.829 -3.576 1.00 10.38 C ATOM 3 C MET A 1 10.076 -8.128 -3.263 1.00 9.62 C ATOM 4 O MET A 1 9.194 -7.866 -4.069 1.00 9.62 O ATOM 5 CB MET A 1 12.060 -6.750 -2.578 1.00 13.77 C ATOM 6 CG MET A 1 11.158 -5.524 -2.446 1.00 16.29 C ATOM 7 SD MET A 1 11.960 -4.357 -1.359 1.00 17.17 S ATOM 8 CE MET A 1 10.956 -3.027 -1.957 1.00 16.11 C ATOM 0 H1 MET A 1 12.550 -6.660 -5.003 1.00 9.67 H new ATOM 0 H2 MET A 1 11.860 -8.072 -5.646 1.00 9.67 H new ATOM 0 H3 MET A 1 10.874 -6.743 -5.266 1.00 9.67 H new ATOM 0 HA MET A 1 12.063 -8.771 -3.488 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.182 -7.207 -1.596 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.049 -6.428 -2.904 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.982 -5.074 -3.423 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.185 -5.809 -2.046 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.229 -2.105 -1.443 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.114 -2.906 -3.029 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.906 -3.250 -1.768 1.00 16.11 H new ATOM 20 N GLN A 2 9.778 -8.733 -2.093 1.00 9.27 N ATOM 21 CA GLN A 2 8.418 -8.971 -1.628 1.00 9.07 C ATOM 22 C GLN A 2 8.147 -8.094 -0.449 1.00 8.72 C ATOM 23 O GLN A 2 9.019 -8.036 0.445 1.00 8.22 O ATOM 24 CB GLN A 2 8.155 -10.447 -1.244 1.00 14.46 C ATOM 25 CG GLN A 2 8.435 -11.529 -2.342 1.00 17.01 C ATOM 26 CD GLN A 2 7.763 -11.349 -3.690 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.523 -11.523 -3.842 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.604 -10.982 -4.601 1.00 19.49 N ATOM 0 H GLN A 2 10.492 -9.069 -1.446 1.00 9.27 H new ATOM 0 HA GLN A 2 7.748 -8.737 -2.455 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.765 -10.684 -0.372 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.113 -10.537 -0.938 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.512 -11.571 -2.506 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.135 -12.498 -1.943 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.591 -10.871 -4.369 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.280 -10.804 -5.552 1.00 19.49 H new ATOM 37 N ILE A 3 7.011 -7.460 -0.406 1.00 5.87 N ATOM 38 CA ILE A 3 6.504 -6.676 0.676 1.00 5.07 C ATOM 39 C ILE A 3 5.104 -7.082 0.990 1.00 4.01 C ATOM 40 O ILE A 3 4.376 -7.654 0.211 1.00 4.61 O ATOM 41 CB ILE A 3 6.636 -5.150 0.502 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.646 -4.647 -0.593 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.039 -4.710 0.105 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.558 -3.147 -0.651 1.00 10.83 C ATOM 0 H ILE A 3 6.364 -7.482 -1.194 1.00 5.87 H new ATOM 0 HA ILE A 3 7.148 -6.894 1.528 1.00 5.07 H new ATOM 0 HB ILE A 3 6.406 -4.717 1.475 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.962 -5.026 -1.565 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.655 -5.058 -0.398 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.064 -3.625 -0.001 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.748 -5.016 0.875 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.311 -5.174 -0.843 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.855 -2.854 -1.430 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.214 -2.765 0.310 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.541 -2.733 -0.875 1.00 10.83 H new ATOM 56 N PHE A 4 4.695 -6.900 2.254 1.00 4.55 N ATOM 57 CA PHE A 4 3.437 -7.315 2.745 1.00 4.68 C ATOM 58 C PHE A 4 2.471 -6.193 2.877 1.00 5.30 C ATOM 59 O PHE A 4 2.845 -5.121 3.344 1.00 5.58 O ATOM 60 CB PHE A 4 3.597 -8.080 4.104 1.00 4.83 C ATOM 61 CG PHE A 4 4.547 -9.243 4.061 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.482 -10.265 3.123 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.558 -9.329 5.087 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.264 -11.377 3.223 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.359 -10.489 5.176 1.00 10.61 C ATOM 66 CZ PHE A 4 6.178 -11.553 4.295 1.00 8.90 C ATOM 0 H PHE A 4 5.272 -6.442 2.960 1.00 4.55 H new ATOM 0 HA PHE A 4 3.020 -7.998 2.005 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.939 -7.377 4.863 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.618 -8.440 4.421 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.795 -10.177 2.294 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.701 -8.514 5.781 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.186 -12.144 2.467 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.122 -10.552 5.937 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.715 -12.481 4.423 1.00 8.90 H new ATOM 76 N VAL A 5 1.253 -6.461 2.512 1.00 4.44 N ATOM 77 CA VAL A 5 0.184 -5.522 2.871 1.00 3.87 C ATOM 78 C VAL A 5 -0.835 -6.196 3.804 1.00 4.93 C ATOM 79 O VAL A 5 -1.391 -7.246 3.520 1.00 6.84 O ATOM 80 CB VAL A 5 -0.515 -5.011 1.657 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.569 -3.914 2.005 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.390 -4.332 0.598 1.00 9.13 C ATOM 0 H VAL A 5 0.961 -7.284 1.985 1.00 4.44 H new ATOM 0 HA VAL A 5 0.645 -4.680 3.388 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.947 -5.926 1.252 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.053 -3.571 1.090 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.319 -4.330 2.678 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.073 -3.073 2.490 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.220 -3.998 -0.242 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.893 -3.474 1.045 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.135 -5.045 0.245 1.00 9.13 H new ATOM 92 N LYS A 6 -1.148 -5.565 4.956 1.00 6.04 N ATOM 93 CA LYS A 6 -1.973 -6.221 5.909 1.00 6.12 C ATOM 94 C LYS A 6 -3.389 -5.640 5.988 1.00 6.57 C ATOM 95 O LYS A 6 -3.552 -4.410 6.281 1.00 5.76 O ATOM 96 CB LYS A 6 -1.314 -6.007 7.281 1.00 7.45 C ATOM 97 CG LYS A 6 -1.663 -7.005 8.380 1.00 11.12 C ATOM 98 CD LYS A 6 -0.898 -6.787 9.725 1.00 14.54 C ATOM 99 CE LYS A 6 -1.141 -7.895 10.753 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.117 -7.923 11.870 1.00 20.55 N ATOM 0 H LYS A 6 -0.837 -4.629 5.215 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.064 -7.267 5.617 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.233 -6.019 7.143 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.579 -5.010 7.632 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.734 -6.952 8.574 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.454 -8.012 8.018 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.170 -6.721 9.519 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.199 -5.832 10.154 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.134 -7.767 11.185 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.137 -8.859 10.244 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.342 -8.696 12.528 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.830 -8.075 11.469 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.135 -7.017 12.381 1.00 20.55 H new ATOM 114 N THR A 7 -4.436 -6.458 5.704 1.00 7.41 N ATOM 115 CA THR A 7 -5.799 -5.939 5.728 1.00 7.48 C ATOM 116 C THR A 7 -6.420 -5.810 7.109 1.00 8.75 C ATOM 117 O THR A 7 -5.913 -6.345 8.122 1.00 8.58 O ATOM 118 CB THR A 7 -6.702 -6.672 4.830 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.015 -8.006 5.192 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.021 -6.859 3.434 1.00 9.17 C ATOM 0 H THR A 7 -4.353 -7.446 5.465 1.00 7.41 H new ATOM 0 HA THR A 7 -5.682 -4.921 5.356 1.00 7.48 H new ATOM 0 HB THR A 7 -7.604 -6.061 4.858 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.621 -8.392 4.526 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.694 -7.403 2.771 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.799 -5.882 3.004 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.095 -7.422 3.553 1.00 9.17 H new ATOM 128 N LEU A 8 -7.537 -5.053 7.166 1.00 9.84 N ATOM 129 CA LEU A 8 -8.241 -4.656 8.403 1.00 14.15 C ATOM 130 C LEU A 8 -8.682 -5.924 9.212 1.00 17.37 C ATOM 131 O LEU A 8 -8.656 -5.880 10.453 1.00 17.01 O ATOM 132 CB LEU A 8 -9.499 -3.758 8.179 1.00 16.63 C ATOM 133 CG LEU A 8 -9.155 -2.380 7.644 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.437 -1.714 7.148 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.419 -1.534 8.693 1.00 18.59 C ATOM 0 H LEU A 8 -7.987 -4.690 6.326 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.515 -4.059 8.955 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.174 -4.255 7.482 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.036 -3.652 9.122 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.464 -2.473 6.806 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.205 -0.722 6.760 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.878 -2.319 6.356 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.144 -1.625 7.973 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.189 -0.554 8.274 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.052 -1.413 9.572 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.493 -2.033 8.978 1.00 18.59 H new ATOM 147 N THR A 9 -9.076 -6.977 8.541 1.00 18.33 N ATOM 148 CA THR A 9 -9.292 -8.308 9.060 1.00 19.24 C ATOM 149 C THR A 9 -8.111 -9.228 9.135 1.00 19.48 C ATOM 150 O THR A 9 -8.206 -10.352 9.549 1.00 23.14 O ATOM 151 CB THR A 9 -10.404 -9.006 8.212 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.010 -9.068 6.832 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.664 -8.146 8.266 1.00 19.70 C ATOM 0 H THR A 9 -9.269 -6.924 7.541 1.00 18.33 H new ATOM 0 HA THR A 9 -9.568 -8.138 10.101 1.00 19.24 H new ATOM 0 HB THR A 9 -10.570 -10.008 8.609 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.713 -9.509 6.311 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.452 -8.618 7.679 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.992 -8.046 9.301 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.449 -7.159 7.857 1.00 19.70 H new ATOM 161 N GLY A 10 -6.859 -8.760 8.863 1.00 19.43 N ATOM 162 CA GLY A 10 -5.638 -9.637 9.096 1.00 18.74 C ATOM 163 C GLY A 10 -5.142 -10.417 7.992 1.00 17.62 C ATOM 164 O GLY A 10 -4.406 -11.365 8.292 1.00 19.74 O ATOM 0 H GLY A 10 -6.656 -7.829 8.499 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.828 -8.995 9.441 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.871 -10.323 9.911 1.00 18.74 H new ATOM 168 N LYS A 11 -5.408 -10.077 6.715 1.00 13.56 N ATOM 169 CA LYS A 11 -4.805 -10.916 5.659 1.00 11.91 C ATOM 170 C LYS A 11 -3.445 -10.346 5.275 1.00 10.18 C ATOM 171 O LYS A 11 -3.291 -9.154 5.017 1.00 9.10 O ATOM 172 CB LYS A 11 -5.687 -10.932 4.381 1.00 13.43 C ATOM 173 CG LYS A 11 -5.311 -12.148 3.450 1.00 16.69 C ATOM 174 CD LYS A 11 -6.473 -12.491 2.519 1.00 17.92 C ATOM 175 CE LYS A 11 -6.692 -11.578 1.320 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.777 -12.092 0.470 1.00 21.93 N ATOM 0 H LYS A 11 -5.986 -9.296 6.405 1.00 13.56 H new ATOM 0 HA LYS A 11 -4.714 -11.929 6.051 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.738 -10.995 4.661 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -5.559 -9.998 3.835 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.427 -11.903 2.862 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.058 -13.015 4.060 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.323 -13.505 2.149 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.389 -12.500 3.110 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.936 -10.572 1.662 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.772 -11.504 0.740 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.529 -11.953 -0.531 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.913 -13.106 0.656 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.657 -11.580 0.683 1.00 21.93 H new ATOM 190 N THR A 12 -2.414 -11.219 5.241 1.00 9.63 N ATOM 191 CA THR A 12 -1.114 -10.776 4.787 1.00 9.85 C ATOM 192 C THR A 12 -1.010 -10.976 3.280 1.00 11.66 C ATOM 193 O THR A 12 -0.851 -12.067 2.766 1.00 12.33 O ATOM 194 CB THR A 12 0.041 -11.360 5.612 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.253 -11.178 7.007 1.00 10.91 O ATOM 196 CG2 THR A 12 1.257 -10.498 5.284 1.00 9.63 C ATOM 0 H THR A 12 -2.469 -12.200 5.516 1.00 9.63 H new ATOM 0 HA THR A 12 -1.012 -9.706 4.967 1.00 9.85 H new ATOM 0 HB THR A 12 0.199 -12.417 5.397 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.477 -11.549 7.546 1.00 10.91 H new ATOM 0 HG21 THR A 12 2.121 -10.861 5.841 1.00 9.63 H new ATOM 0 HG22 THR A 12 1.465 -10.554 4.215 1.00 9.63 H new ATOM 0 HG23 THR A 12 1.055 -9.463 5.561 1.00 9.63 H new ATOM 204 N ILE A 13 -1.192 -9.927 2.490 1.00 10.42 N ATOM 205 CA ILE A 13 -1.148 -9.925 1.101 1.00 11.84 C ATOM 206 C ILE A 13 0.344 -9.772 0.663 1.00 10.55 C ATOM 207 O ILE A 13 0.834 -8.645 0.903 1.00 11.92 O ATOM 208 CB ILE A 13 -2.133 -8.923 0.492 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.578 -9.185 0.962 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.118 -9.139 -1.042 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.559 -8.171 0.371 1.00 16.46 C ATOM 0 H ILE A 13 -1.387 -9.001 2.870 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.502 -10.873 0.695 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.837 -7.918 0.792 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.878 -10.192 0.672 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.620 -9.140 2.050 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.810 -8.441 -1.514 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.112 -8.967 -1.424 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.422 -10.161 -1.269 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.566 -8.390 0.726 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.275 -7.166 0.682 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.536 -8.234 -0.717 1.00 16.46 H new ATOM 223 N THR A 14 0.985 -10.794 0.144 1.00 9.39 N ATOM 224 CA THR A 14 2.397 -10.727 -0.369 1.00 9.63 C ATOM 225 C THR A 14 2.317 -10.063 -1.754 1.00 11.20 C ATOM 226 O THR A 14 1.662 -10.537 -2.639 1.00 11.63 O ATOM 227 CB THR A 14 3.029 -12.186 -0.506 1.00 10.38 C ATOM 228 OG1 THR A 14 3.078 -12.765 0.805 1.00 16.30 O ATOM 229 CG2 THR A 14 4.458 -12.122 -1.019 1.00 11.66 C ATOM 0 H THR A 14 0.565 -11.719 0.051 1.00 9.39 H new ATOM 0 HA THR A 14 3.030 -10.166 0.318 1.00 9.63 H new ATOM 0 HB THR A 14 2.422 -12.766 -1.201 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.579 -12.174 1.405 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.861 -13.132 -1.101 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.472 -11.645 -1.999 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.068 -11.544 -0.325 1.00 11.66 H new ATOM 237 N LEU A 15 3.116 -9.028 -1.969 1.00 8.29 N ATOM 238 CA LEU A 15 3.261 -8.400 -3.278 1.00 9.03 C ATOM 239 C LEU A 15 4.699 -8.278 -3.698 1.00 8.59 C ATOM 240 O LEU A 15 5.625 -7.857 -3.020 1.00 7.79 O ATOM 241 CB LEU A 15 2.748 -7.018 -3.270 1.00 11.08 C ATOM 242 CG LEU A 15 1.268 -6.884 -2.928 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.920 -5.403 -2.823 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.343 -7.687 -3.843 1.00 15.27 C ATOM 0 H LEU A 15 3.684 -8.597 -1.240 1.00 8.29 H new ATOM 0 HA LEU A 15 2.704 -9.043 -3.959 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.326 -6.436 -2.552 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.921 -6.576 -4.251 1.00 11.08 H new ATOM 0 HG LEU A 15 1.091 -7.345 -1.957 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.137 -5.294 -2.579 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.523 -4.942 -2.040 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.125 -4.913 -3.775 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.692 -7.539 -3.535 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.467 -7.350 -4.872 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.594 -8.746 -3.775 1.00 15.27 H new ATOM 256 N GLU A 16 4.980 -8.713 -5.004 1.00 11.04 N ATOM 257 CA GLU A 16 6.254 -8.404 -5.604 1.00 11.50 C ATOM 258 C GLU A 16 6.283 -6.869 -5.876 1.00 10.13 C ATOM 259 O GLU A 16 5.290 -6.301 -6.405 1.00 9.83 O ATOM 260 CB GLU A 16 6.359 -9.271 -6.871 1.00 17.22 C ATOM 261 CG GLU A 16 7.533 -9.015 -7.773 1.00 23.33 C ATOM 262 CD GLU A 16 7.706 -10.041 -8.847 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.085 -11.224 -8.497 1.00 28.90 O ATOM 264 OE2 GLU A 16 7.615 -9.688 -10.058 1.00 28.86 O ATOM 0 H GLU A 16 4.341 -9.249 -5.591 1.00 11.04 H new ATOM 0 HA GLU A 16 7.116 -8.628 -4.975 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.388 -10.317 -6.565 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.448 -9.134 -7.453 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.417 -8.035 -8.236 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.440 -8.977 -7.170 1.00 23.33 H new ATOM 271 N VAL A 17 7.458 -6.183 -5.591 1.00 8.99 N ATOM 272 CA VAL A 17 7.581 -4.791 -5.868 1.00 8.85 C ATOM 273 C VAL A 17 9.060 -4.556 -6.159 1.00 8.04 C ATOM 274 O VAL A 17 9.958 -5.307 -5.690 1.00 8.99 O ATOM 275 CB VAL A 17 7.134 -3.925 -4.694 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.590 -4.051 -4.440 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.863 -4.316 -3.451 1.00 10.54 C ATOM 0 H VAL A 17 8.287 -6.610 -5.178 1.00 8.99 H new ATOM 0 HA VAL A 17 6.941 -4.514 -6.706 1.00 8.85 H new ATOM 0 HB VAL A 17 7.364 -2.891 -4.950 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.307 -3.421 -3.597 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.048 -3.731 -5.330 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.341 -5.089 -4.217 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.533 -3.689 -2.623 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.655 -5.361 -3.220 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.935 -4.184 -3.601 1.00 10.54 H new ATOM 287 N GLU A 18 9.364 -3.527 -6.920 1.00 7.29 N ATOM 288 CA GLU A 18 10.709 -2.978 -7.041 1.00 7.08 C ATOM 289 C GLU A 18 10.919 -1.933 -5.919 1.00 6.45 C ATOM 290 O GLU A 18 9.929 -1.287 -5.652 1.00 5.28 O ATOM 291 CB GLU A 18 11.003 -2.374 -8.338 1.00 10.28 C ATOM 292 CG GLU A 18 10.931 -3.464 -9.378 1.00 12.65 C ATOM 293 CD GLU A 18 11.141 -2.843 -10.768 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.060 -2.032 -10.942 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.424 -3.284 -11.673 1.00 18.17 O ATOM 0 H GLU A 18 8.673 -3.034 -7.486 1.00 7.29 H new ATOM 0 HA GLU A 18 11.399 -3.817 -6.947 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.287 -1.583 -8.563 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.992 -1.916 -8.331 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.692 -4.220 -9.184 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.964 -3.965 -9.332 1.00 12.65 H new ATOM 302 N PRO A 19 12.062 -1.551 -5.321 1.00 7.24 N ATOM 303 CA PRO A 19 12.130 -0.412 -4.334 1.00 7.07 C ATOM 304 C PRO A 19 11.751 0.944 -4.878 1.00 6.65 C ATOM 305 O PRO A 19 11.304 1.852 -4.226 1.00 6.37 O ATOM 306 CB PRO A 19 13.563 -0.481 -3.846 1.00 7.61 C ATOM 307 CG PRO A 19 14.154 -1.792 -4.425 1.00 8.16 C ATOM 308 CD PRO A 19 13.388 -2.079 -5.656 1.00 7.49 C ATOM 0 HA PRO A 19 11.388 -0.524 -3.543 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.132 0.385 -4.184 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.604 -0.483 -2.757 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.215 -1.677 -4.645 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.063 -2.610 -3.710 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.816 -1.584 -6.527 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.358 -3.146 -5.878 1.00 7.49 H new ATOM 316 N SER A 20 11.951 1.065 -6.179 1.00 6.80 N ATOM 317 CA SER A 20 11.692 2.264 -6.953 1.00 6.28 C ATOM 318 C SER A 20 10.241 2.302 -7.607 1.00 8.45 C ATOM 319 O SER A 20 9.820 3.268 -8.287 1.00 7.26 O ATOM 320 CB SER A 20 12.724 2.316 -8.163 1.00 8.57 C ATOM 321 OG SER A 20 12.770 1.038 -8.884 1.00 11.13 O ATOM 0 H SER A 20 12.313 0.299 -6.747 1.00 6.80 H new ATOM 0 HA SER A 20 11.784 3.101 -6.260 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.441 3.113 -8.850 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.717 2.558 -7.786 1.00 8.57 H new ATOM 0 HG SER A 20 13.411 1.102 -9.622 1.00 11.13 H new ATOM 327 N ASP A 21 9.444 1.272 -7.413 1.00 7.50 N ATOM 328 CA ASP A 21 8.003 1.286 -7.619 1.00 7.70 C ATOM 329 C ASP A 21 7.289 2.287 -6.661 1.00 7.08 C ATOM 330 O ASP A 21 7.574 2.522 -5.500 1.00 8.11 O ATOM 331 CB ASP A 21 7.377 -0.043 -7.401 1.00 11.00 C ATOM 332 CG ASP A 21 7.618 -1.011 -8.533 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.246 -0.591 -9.586 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.173 -2.154 -8.442 1.00 14.36 O ATOM 0 H ASP A 21 9.791 0.367 -7.096 1.00 7.50 H new ATOM 0 HA ASP A 21 7.876 1.588 -8.659 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.765 -0.472 -6.477 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.303 0.087 -7.266 1.00 11.00 H new ATOM 339 N THR A 22 6.274 2.890 -7.232 1.00 5.37 N ATOM 340 CA THR A 22 5.534 3.929 -6.509 1.00 6.01 C ATOM 341 C THR A 22 4.476 3.240 -5.610 1.00 8.01 C ATOM 342 O THR A 22 4.016 2.092 -5.713 1.00 8.11 O ATOM 343 CB THR A 22 4.835 4.964 -7.360 1.00 8.92 C ATOM 344 OG1 THR A 22 4.200 4.330 -8.444 1.00 10.22 O ATOM 345 CG2 THR A 22 5.919 5.956 -7.822 1.00 9.65 C ATOM 0 H THR A 22 5.937 2.694 -8.175 1.00 5.37 H new ATOM 0 HA THR A 22 6.288 4.481 -5.948 1.00 6.01 H new ATOM 0 HB THR A 22 4.059 5.497 -6.810 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.746 5.001 -8.995 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.465 6.728 -8.443 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.384 6.418 -6.951 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.676 5.425 -8.399 1.00 9.65 H new ATOM 353 N ILE A 23 3.918 3.964 -4.653 1.00 8.32 N ATOM 354 CA ILE A 23 2.844 3.514 -3.750 1.00 9.92 C ATOM 355 C ILE A 23 1.519 3.449 -4.458 1.00 10.01 C ATOM 356 O ILE A 23 0.570 2.648 -4.242 1.00 8.71 O ATOM 357 CB ILE A 23 2.786 4.433 -2.511 1.00 10.78 C ATOM 358 CG1 ILE A 23 4.092 4.439 -1.679 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.586 4.114 -1.590 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.340 3.109 -0.953 1.00 12.30 C ATOM 0 H ILE A 23 4.206 4.925 -4.468 1.00 8.32 H new ATOM 0 HA ILE A 23 3.068 2.500 -3.418 1.00 9.92 H new ATOM 0 HB ILE A 23 2.655 5.433 -2.925 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.935 4.652 -2.336 1.00 11.38 H new ATOM 0 HG13 ILE A 23 4.047 5.245 -0.946 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.594 4.790 -0.735 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.657 4.242 -2.145 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.660 3.085 -1.240 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.269 3.172 -0.386 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.513 2.906 -0.273 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.415 2.304 -1.684 1.00 12.30 H new ATOM 372 N GLU A 24 1.391 4.217 -5.564 1.00 9.54 N ATOM 373 CA GLU A 24 0.355 4.075 -6.570 1.00 11.81 C ATOM 374 C GLU A 24 0.446 2.740 -7.227 1.00 11.14 C ATOM 375 O GLU A 24 -0.604 2.102 -7.505 1.00 10.62 O ATOM 376 CB GLU A 24 0.558 5.282 -7.541 1.00 19.24 C ATOM 377 CG GLU A 24 -0.427 5.319 -8.752 1.00 27.76 C ATOM 378 CD GLU A 24 -0.270 6.538 -9.618 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.636 6.495 -10.498 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.041 7.532 -9.512 1.00 36.51 O ATOM 0 H GLU A 24 2.039 4.976 -5.773 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.654 4.103 -6.159 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.451 6.208 -6.975 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.579 5.257 -7.922 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.274 4.428 -9.361 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.450 5.278 -8.379 1.00 27.76 H new ATOM 387 N ASN A 25 1.645 2.150 -7.491 1.00 9.43 N ATOM 388 CA ASN A 25 1.896 0.774 -8.013 1.00 10.96 C ATOM 389 C ASN A 25 1.386 -0.321 -7.065 1.00 9.68 C ATOM 390 O ASN A 25 0.833 -1.373 -7.436 1.00 9.33 O ATOM 391 CB ASN A 25 3.327 0.554 -8.550 1.00 16.78 C ATOM 392 CG ASN A 25 3.323 1.164 -9.948 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.592 0.607 -10.795 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.123 2.226 -10.195 1.00 24.70 N ATOM 0 H ASN A 25 2.518 2.654 -7.335 1.00 9.43 H new ATOM 0 HA ASN A 25 1.280 0.679 -8.907 1.00 10.96 H new ATOM 0 HB2 ASN A 25 4.067 1.037 -7.911 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.577 -0.506 -8.583 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.159 2.630 -11.131 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.690 2.623 -9.446 1.00 24.70 H new ATOM 401 N VAL A 26 1.625 -0.076 -5.800 1.00 6.52 N ATOM 402 CA VAL A 26 1.271 -0.955 -4.655 1.00 5.53 C ATOM 403 C VAL A 26 -0.229 -1.132 -4.541 1.00 4.42 C ATOM 404 O VAL A 26 -0.798 -2.210 -4.289 1.00 3.40 O ATOM 405 CB VAL A 26 1.899 -0.476 -3.338 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.542 -1.470 -2.186 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.428 -0.431 -3.445 1.00 8.12 C ATOM 0 H VAL A 26 2.094 0.779 -5.500 1.00 6.52 H new ATOM 0 HA VAL A 26 1.699 -1.937 -4.858 1.00 5.53 H new ATOM 0 HB VAL A 26 1.509 0.521 -3.132 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.991 -1.124 -1.255 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.459 -1.519 -2.071 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.927 -2.461 -2.428 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.849 -0.089 -2.500 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.806 -1.428 -3.671 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.717 0.256 -4.241 1.00 8.12 H new ATOM 417 N LYS A 27 -0.896 -0.020 -4.741 1.00 2.64 N ATOM 418 CA LYS A 27 -2.351 0.101 -4.810 1.00 4.14 C ATOM 419 C LYS A 27 -2.986 -0.638 -6.023 1.00 5.58 C ATOM 420 O LYS A 27 -4.084 -1.248 -5.958 1.00 4.11 O ATOM 421 CB LYS A 27 -2.902 1.515 -4.722 1.00 3.97 C ATOM 422 CG LYS A 27 -2.562 2.109 -3.367 1.00 7.45 C ATOM 423 CD LYS A 27 -3.195 3.459 -3.010 1.00 9.02 C ATOM 424 CE LYS A 27 -2.601 4.035 -1.738 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.063 5.436 -1.550 1.00 15.47 N ATOM 0 H LYS A 27 -0.424 0.875 -4.868 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.656 -0.405 -3.894 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.481 2.131 -5.517 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.982 1.505 -4.865 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.850 1.389 -2.601 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.479 2.219 -3.309 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.047 4.160 -3.832 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.271 3.336 -2.887 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.896 3.428 -0.882 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.513 4.006 -1.790 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.409 5.935 -0.914 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.088 5.920 -2.470 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.016 5.434 -1.134 1.00 15.47 H new ATOM 439 N ALA A 28 -2.239 -0.601 -7.121 1.00 6.61 N ATOM 440 CA ALA A 28 -2.724 -1.292 -8.329 1.00 7.74 C ATOM 441 C ALA A 28 -2.718 -2.787 -8.081 1.00 9.17 C ATOM 442 O ALA A 28 -3.623 -3.510 -8.484 1.00 11.45 O ATOM 443 CB ALA A 28 -1.885 -0.930 -9.576 1.00 7.68 C ATOM 0 H ALA A 28 -1.340 -0.128 -7.210 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.742 -0.962 -8.534 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.276 -1.461 -10.444 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.940 0.144 -9.752 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.847 -1.218 -9.412 1.00 7.68 H new ATOM 449 N LYS A 29 -1.700 -3.283 -7.483 1.00 8.96 N ATOM 450 CA LYS A 29 -1.503 -4.729 -7.077 1.00 7.90 C ATOM 451 C LYS A 29 -2.534 -5.293 -6.123 1.00 6.92 C ATOM 452 O LYS A 29 -2.822 -6.494 -6.176 1.00 6.87 O ATOM 453 CB LYS A 29 -0.079 -4.855 -6.412 1.00 10.28 C ATOM 454 CG LYS A 29 0.988 -4.632 -7.534 1.00 14.94 C ATOM 455 CD LYS A 29 2.322 -4.378 -6.966 1.00 19.69 C ATOM 456 CE LYS A 29 3.499 -4.199 -7.967 1.00 22.63 C ATOM 457 NZ LYS A 29 3.986 -5.442 -8.586 1.00 24.98 N ATOM 0 H LYS A 29 -0.903 -2.702 -7.223 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.610 -5.314 -7.990 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.040 -4.117 -5.619 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.045 -5.837 -5.955 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.027 -5.509 -8.180 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.691 -3.789 -8.158 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.262 -3.480 -6.351 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.568 -5.205 -6.299 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.183 -3.517 -8.757 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.329 -3.721 -7.446 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.566 -5.211 -9.418 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.561 -5.970 -7.899 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.176 -6.024 -8.879 1.00 24.98 H new ATOM 471 N ILE A 30 -3.202 -4.518 -5.288 1.00 4.57 N ATOM 472 CA ILE A 30 -4.316 -4.964 -4.530 1.00 5.58 C ATOM 473 C ILE A 30 -5.554 -4.939 -5.416 1.00 7.26 C ATOM 474 O ILE A 30 -6.466 -5.816 -5.245 1.00 9.46 O ATOM 475 CB ILE A 30 -4.527 -4.178 -3.243 1.00 5.36 C ATOM 476 CG1 ILE A 30 -3.310 -4.246 -2.351 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.757 -4.749 -2.432 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.800 -5.700 -2.004 1.00 2.00 C ATOM 0 H ILE A 30 -2.965 -3.539 -5.127 1.00 4.57 H new ATOM 0 HA ILE A 30 -4.115 -5.984 -4.204 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.713 -3.144 -3.533 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.498 -3.700 -2.832 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -3.535 -3.727 -1.419 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.889 -4.172 -1.517 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.659 -4.676 -3.040 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.573 -5.793 -2.179 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.923 -5.634 -1.359 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.588 -6.249 -1.489 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.536 -6.222 -2.924 1.00 2.00 H new ATOM 490 N GLN A 31 -5.725 -3.922 -6.356 1.00 7.06 N ATOM 491 CA GLN A 31 -6.818 -3.990 -7.254 1.00 8.67 C ATOM 492 C GLN A 31 -6.864 -5.256 -8.185 1.00 10.90 C ATOM 493 O GLN A 31 -7.978 -5.817 -8.413 1.00 9.63 O ATOM 494 CB GLN A 31 -6.792 -2.724 -8.034 1.00 9.12 C ATOM 495 CG GLN A 31 -8.090 -2.612 -8.930 1.00 10.76 C ATOM 496 CD GLN A 31 -8.243 -1.299 -9.751 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.322 -0.789 -9.837 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.109 -0.874 -10.283 1.00 14.76 N ATOM 0 H GLN A 31 -5.118 -3.109 -6.461 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.733 -4.103 -6.673 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.733 -1.872 -7.357 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.902 -2.693 -8.663 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.102 -3.453 -9.623 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.962 -2.717 -8.285 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.248 -1.401 -10.137 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.096 -0.019 -10.840 1.00 14.76 H new ATOM 507 N ASP A 32 -5.702 -5.685 -8.664 1.00 10.93 N ATOM 508 CA ASP A 32 -5.547 -6.947 -9.344 1.00 14.01 C ATOM 509 C ASP A 32 -5.925 -8.162 -8.481 1.00 14.04 C ATOM 510 O ASP A 32 -6.666 -9.043 -8.934 1.00 13.39 O ATOM 511 CB ASP A 32 -4.052 -7.056 -9.727 1.00 18.01 C ATOM 512 CG ASP A 32 -3.998 -7.993 -10.918 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.515 -7.747 -12.036 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.507 -9.141 -10.650 1.00 26.29 O ATOM 0 H ASP A 32 -4.835 -5.153 -8.585 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.218 -6.963 -10.203 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.641 -6.079 -9.979 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.463 -7.445 -8.896 1.00 18.01 H new ATOM 519 N LYS A 33 -5.401 -8.282 -7.225 1.00 14.22 N ATOM 520 CA LYS A 33 -5.633 -9.502 -6.373 1.00 14.00 C ATOM 521 C LYS A 33 -7.033 -9.578 -5.738 1.00 12.37 C ATOM 522 O LYS A 33 -7.667 -10.637 -5.825 1.00 12.17 O ATOM 523 CB LYS A 33 -4.544 -9.454 -5.264 1.00 18.62 C ATOM 524 CG LYS A 33 -3.148 -9.953 -5.764 1.00 24.00 C ATOM 525 CD LYS A 33 -2.106 -10.190 -4.639 1.00 27.61 C ATOM 526 CE LYS A 33 -0.840 -10.901 -5.187 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.032 -12.245 -5.437 1.00 30.06 N ATOM 0 H LYS A 33 -4.825 -7.566 -6.782 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.571 -10.390 -7.002 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.450 -8.432 -4.898 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.863 -10.067 -4.421 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.285 -10.883 -6.316 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.746 -9.222 -6.466 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.826 -9.236 -4.192 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.552 -10.794 -3.848 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.525 -10.409 -6.107 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.028 -10.785 -4.470 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.126 -12.682 -5.703 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.402 -12.708 -4.582 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.713 -12.360 -6.215 1.00 30.06 H new ATOM 541 N GLU A 34 -7.499 -8.496 -5.110 1.00 10.11 N ATOM 542 CA GLU A 34 -8.678 -8.426 -4.245 1.00 10.07 C ATOM 543 C GLU A 34 -9.863 -7.735 -4.949 1.00 9.32 C ATOM 544 O GLU A 34 -10.980 -7.712 -4.408 1.00 11.61 O ATOM 545 CB GLU A 34 -8.321 -7.657 -2.965 1.00 14.77 C ATOM 546 CG GLU A 34 -7.223 -8.369 -2.147 1.00 18.75 C ATOM 547 CD GLU A 34 -7.713 -9.681 -1.589 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.730 -9.644 -0.810 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.063 -10.761 -1.869 1.00 25.19 O ATOM 0 H GLU A 34 -7.035 -7.592 -5.197 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.982 -9.444 -4.003 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.984 -6.654 -3.227 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.214 -7.543 -2.350 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.352 -8.544 -2.779 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.900 -7.723 -1.331 1.00 18.75 H new ATOM 556 N GLY A 35 -9.703 -7.121 -6.104 1.00 7.22 N ATOM 557 CA GLY A 35 -10.761 -6.247 -6.674 1.00 6.29 C ATOM 558 C GLY A 35 -11.045 -4.973 -5.961 1.00 6.93 C ATOM 559 O GLY A 35 -12.015 -4.269 -6.245 1.00 7.41 O ATOM 0 H GLY A 35 -8.864 -7.197 -6.679 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.484 -6.006 -7.700 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.686 -6.822 -6.721 1.00 6.29 H new ATOM 563 N ILE A 36 -10.227 -4.526 -4.999 1.00 5.86 N ATOM 564 CA ILE A 36 -10.394 -3.262 -4.273 1.00 6.07 C ATOM 565 C ILE A 36 -9.874 -2.062 -5.097 1.00 6.36 C ATOM 566 O ILE A 36 -8.678 -2.064 -5.367 1.00 6.18 O ATOM 567 CB ILE A 36 -9.648 -3.242 -2.956 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.083 -4.538 -2.130 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.869 -1.910 -2.110 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.223 -4.783 -0.861 1.00 9.49 C ATOM 0 H ILE A 36 -9.406 -5.051 -4.696 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.466 -3.180 -4.094 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.579 -3.255 -3.167 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.128 -4.438 -1.837 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.016 -5.412 -2.779 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.303 -1.971 -1.181 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.527 -1.051 -2.688 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.929 -1.795 -1.882 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.575 -5.679 -0.350 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.180 -4.915 -1.148 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.309 -3.927 -0.192 1.00 9.49 H new ATOM 582 N PRO A 37 -10.686 -1.036 -5.395 1.00 8.65 N ATOM 583 CA PRO A 37 -10.255 0.167 -5.981 1.00 9.18 C ATOM 584 C PRO A 37 -8.961 0.885 -5.380 1.00 9.85 C ATOM 585 O PRO A 37 -8.816 0.839 -4.124 1.00 8.51 O ATOM 586 CB PRO A 37 -11.507 1.030 -6.056 1.00 11.42 C ATOM 587 CG PRO A 37 -12.674 0.145 -5.769 1.00 9.27 C ATOM 588 CD PRO A 37 -12.101 -0.980 -5.031 1.00 8.33 C ATOM 0 HA PRO A 37 -9.834 -0.045 -6.964 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.456 1.845 -5.334 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.602 1.484 -7.042 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.431 0.663 -5.180 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.157 -0.187 -6.688 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.220 -0.840 -3.957 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.605 -1.911 -5.289 1.00 8.33 H new ATOM 596 N PRO A 38 -7.969 1.486 -6.127 1.00 8.71 N ATOM 597 CA PRO A 38 -6.762 2.076 -5.549 1.00 9.08 C ATOM 598 C PRO A 38 -7.195 3.331 -4.758 1.00 9.28 C ATOM 599 O PRO A 38 -6.656 3.560 -3.693 1.00 6.50 O ATOM 600 CB PRO A 38 -5.950 2.491 -6.811 1.00 10.31 C ATOM 601 CG PRO A 38 -6.336 1.369 -7.766 1.00 10.81 C ATOM 602 CD PRO A 38 -7.817 1.269 -7.580 1.00 12.00 C ATOM 0 HA PRO A 38 -6.199 1.425 -4.880 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.238 3.473 -7.186 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.877 2.525 -6.622 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.073 1.607 -8.797 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.833 0.435 -7.516 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.351 2.021 -8.161 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.200 0.296 -7.888 1.00 12.00 H new ATOM 610 N ASP A 39 -8.259 3.986 -5.227 1.00 11.20 N ATOM 611 CA ASP A 39 -8.814 5.213 -4.642 1.00 14.96 C ATOM 612 C ASP A 39 -9.528 4.863 -3.284 1.00 13.99 C ATOM 613 O ASP A 39 -9.770 5.776 -2.457 1.00 13.75 O ATOM 614 CB ASP A 39 -9.873 5.795 -5.606 1.00 24.16 C ATOM 615 CG ASP A 39 -9.233 5.969 -6.992 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.474 6.927 -7.212 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.402 5.004 -7.800 1.00 34.22 O ATOM 0 H ASP A 39 -8.775 3.670 -6.048 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.012 5.932 -4.474 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.734 5.130 -5.668 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.237 6.753 -5.234 1.00 24.16 H new ATOM 622 N GLN A 40 -9.754 3.554 -3.027 1.00 11.60 N ATOM 623 CA GLN A 40 -10.438 3.099 -1.862 1.00 10.76 C ATOM 624 C GLN A 40 -9.450 2.598 -0.789 1.00 8.01 C ATOM 625 O GLN A 40 -9.871 2.188 0.267 1.00 8.96 O ATOM 626 CB GLN A 40 -11.498 2.049 -2.379 1.00 11.14 C ATOM 627 CG GLN A 40 -12.580 1.781 -1.298 1.00 14.85 C ATOM 628 CD GLN A 40 -13.539 0.695 -1.600 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.127 -0.507 -1.649 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.833 1.023 -1.788 1.00 18.16 N ATOM 0 H GLN A 40 -9.452 2.802 -3.647 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.968 3.890 -1.332 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.970 2.420 -3.289 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.997 1.116 -2.637 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.078 1.546 -0.359 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.142 2.701 -1.137 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.124 2.000 -1.741 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.521 0.295 -1.978 1.00 18.16 H new ATOM 639 N GLN A 41 -8.132 2.795 -1.039 1.00 6.52 N ATOM 640 CA GLN A 41 -7.022 2.484 -0.150 1.00 3.87 C ATOM 641 C GLN A 41 -6.158 3.671 0.236 1.00 4.79 C ATOM 642 O GLN A 41 -5.612 4.369 -0.571 1.00 6.34 O ATOM 643 CB GLN A 41 -6.061 1.476 -0.818 1.00 4.20 C ATOM 644 CG GLN A 41 -6.816 0.271 -1.361 1.00 3.20 C ATOM 645 CD GLN A 41 -5.994 -0.564 -2.325 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.770 -0.818 -2.132 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.620 -0.909 -3.484 1.00 7.13 N ATOM 0 H GLN A 41 -7.814 3.199 -1.920 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.508 2.095 0.745 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.522 1.966 -1.629 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.316 1.146 -0.094 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.135 -0.356 -0.528 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.719 0.613 -1.866 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.608 -0.692 -3.614 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -6.101 -1.384 -4.222 1.00 7.13 H new ATOM 656 N ARG A 42 -6.198 3.997 1.577 1.00 5.73 N ATOM 657 CA ARG A 42 -5.197 4.771 2.314 1.00 6.97 C ATOM 658 C ARG A 42 -4.266 3.795 2.919 1.00 7.15 C ATOM 659 O ARG A 42 -4.632 2.773 3.533 1.00 7.33 O ATOM 660 CB ARG A 42 -5.915 5.637 3.427 1.00 13.23 C ATOM 661 CG ARG A 42 -6.878 6.576 2.855 1.00 21.27 C ATOM 662 CD ARG A 42 -7.683 7.211 3.995 1.00 26.14 C ATOM 663 NE ARG A 42 -6.894 8.438 4.300 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.334 9.387 5.112 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.581 9.352 5.645 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.498 10.422 5.423 1.00 36.39 N ATOM 0 H ARG A 42 -6.971 3.703 2.174 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.655 5.457 1.663 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.426 4.976 4.127 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.166 6.188 3.997 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.361 7.346 2.283 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.544 6.060 2.164 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.702 7.449 3.689 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.755 6.550 4.858 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.978 8.551 3.866 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.209 8.579 5.423 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.891 10.098 6.267 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -5.557 10.452 5.032 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.815 11.164 6.046 1.00 36.39 H new ATOM 680 N LEU A 43 -2.944 4.033 2.787 1.00 4.65 N ATOM 681 CA LEU A 43 -1.896 3.057 3.214 1.00 3.51 C ATOM 682 C LEU A 43 -1.046 3.734 4.283 1.00 5.56 C ATOM 683 O LEU A 43 -0.625 4.903 4.191 1.00 4.19 O ATOM 684 CB LEU A 43 -0.879 2.541 2.114 1.00 3.74 C ATOM 685 CG LEU A 43 -1.513 1.600 1.086 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.590 1.397 -0.070 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.857 0.220 1.705 1.00 6.41 C ATOM 0 H LEU A 43 -2.567 4.893 2.388 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.462 2.181 3.530 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.453 3.399 1.594 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.055 2.025 2.607 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.437 2.069 0.748 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.054 0.726 -0.793 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.385 2.356 -0.545 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.344 0.960 0.283 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.305 -0.419 0.944 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.947 -0.247 2.081 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.561 0.355 2.526 1.00 6.41 H new ATOM 699 N ILE A 44 -0.839 2.897 5.358 1.00 4.58 N ATOM 700 CA ILE A 44 -0.095 3.269 6.500 1.00 5.55 C ATOM 701 C ILE A 44 1.196 2.512 6.601 1.00 5.46 C ATOM 702 O ILE A 44 1.192 1.330 6.406 1.00 6.04 O ATOM 703 CB ILE A 44 -0.985 3.018 7.707 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.123 3.986 7.805 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.135 3.104 8.957 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.133 3.804 8.907 1.00 13.90 C ATOM 0 H ILE A 44 -1.210 1.948 5.404 1.00 4.58 H new ATOM 0 HA ILE A 44 0.188 4.320 6.440 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.426 2.027 7.596 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.699 4.985 7.906 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.660 3.962 6.857 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.758 2.926 9.834 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.653 2.352 8.914 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.313 4.095 9.025 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.890 4.585 8.839 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.608 2.828 8.808 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.633 3.867 9.873 1.00 13.90 H new ATOM 718 N PHE A 45 2.228 3.272 7.000 1.00 6.75 N ATOM 719 CA PHE A 45 3.481 2.677 7.441 1.00 4.70 C ATOM 720 C PHE A 45 3.942 3.413 8.715 1.00 6.34 C ATOM 721 O PHE A 45 3.933 4.642 8.734 1.00 5.45 O ATOM 722 CB PHE A 45 4.650 2.839 6.346 1.00 5.51 C ATOM 723 CG PHE A 45 5.812 2.017 6.707 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.731 0.656 6.548 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.128 2.584 6.869 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.814 -0.182 6.788 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.245 1.774 7.129 1.00 6.64 C ATOM 728 CZ PHE A 45 8.077 0.412 7.076 1.00 6.84 C ATOM 0 H PHE A 45 2.212 4.292 7.023 1.00 6.75 H new ATOM 0 HA PHE A 45 3.304 1.615 7.610 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.280 2.544 5.364 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.946 3.886 6.274 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.796 0.222 6.226 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.257 3.653 6.789 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.701 -1.256 6.757 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.206 2.208 7.363 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.928 -0.228 7.258 1.00 6.84 H new ATOM 738 N ALA A 46 4.294 2.617 9.770 1.00 6.53 N ATOM 739 CA ALA A 46 4.971 3.161 10.952 1.00 7.15 C ATOM 740 C ALA A 46 4.215 4.173 11.730 1.00 9.00 C ATOM 741 O ALA A 46 4.694 5.234 12.161 1.00 11.15 O ATOM 742 CB ALA A 46 6.399 3.617 10.563 1.00 8.99 C ATOM 0 H ALA A 46 4.116 1.613 9.811 1.00 6.53 H new ATOM 0 HA ALA A 46 5.037 2.344 11.670 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.903 4.022 11.440 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.962 2.765 10.182 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.338 4.386 9.793 1.00 8.99 H new ATOM 748 N GLY A 47 2.910 3.897 11.829 1.00 9.35 N ATOM 749 CA GLY A 47 1.885 4.672 12.503 1.00 11.68 C ATOM 750 C GLY A 47 1.348 5.935 11.764 1.00 11.14 C ATOM 751 O GLY A 47 0.653 6.683 12.420 1.00 13.93 O ATOM 0 H GLY A 47 2.521 3.056 11.402 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.040 4.013 12.704 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.280 4.988 13.469 1.00 11.68 H new ATOM 755 N LYS A 48 1.667 6.196 10.506 1.00 10.47 N ATOM 756 CA LYS A 48 1.118 7.276 9.711 1.00 8.82 C ATOM 757 C LYS A 48 1.001 6.891 8.254 1.00 7.68 C ATOM 758 O LYS A 48 1.427 5.859 7.764 1.00 6.47 O ATOM 759 CB LYS A 48 1.974 8.571 9.809 1.00 9.74 C ATOM 760 CG LYS A 48 3.349 8.535 9.177 1.00 14.14 C ATOM 761 CD LYS A 48 4.269 9.588 9.799 1.00 16.32 C ATOM 762 CE LYS A 48 5.742 9.300 9.663 1.00 20.04 C ATOM 763 NZ LYS A 48 6.257 9.212 8.293 1.00 23.92 N ATOM 0 H LYS A 48 2.346 5.634 9.992 1.00 10.47 H new ATOM 0 HA LYS A 48 0.127 7.471 10.121 1.00 8.82 H new ATOM 0 HB2 LYS A 48 1.412 9.384 9.351 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.092 8.820 10.864 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.786 7.545 9.305 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.264 8.710 8.104 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.058 10.553 9.338 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.028 9.681 10.858 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.294 10.080 10.188 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.956 8.360 10.171 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.277 9.011 8.318 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.766 8.448 7.786 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.093 10.114 7.802 1.00 23.92 H new ATOM 777 N GLN A 49 0.422 7.838 7.468 1.00 8.89 N ATOM 778 CA GLN A 49 0.066 7.506 6.074 1.00 7.18 C ATOM 779 C GLN A 49 1.156 7.755 5.018 1.00 8.23 C ATOM 780 O GLN A 49 2.034 8.617 5.273 1.00 9.70 O ATOM 781 CB GLN A 49 -1.230 8.183 5.646 1.00 11.67 C ATOM 782 CG GLN A 49 -2.422 7.745 6.453 1.00 15.82 C ATOM 783 CD GLN A 49 -3.725 8.543 6.168 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.093 8.479 5.017 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.359 9.104 7.190 1.00 20.67 N ATOM 0 H GLN A 49 0.203 8.790 7.762 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.063 6.424 6.105 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.115 9.263 5.736 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.414 7.969 4.593 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.608 6.689 6.258 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.180 7.836 7.512 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.939 9.091 8.120 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.266 9.548 7.046 1.00 20.67 H new ATOM 794 N LEU A 50 1.053 7.121 3.830 1.00 6.51 N ATOM 795 CA LEU A 50 1.937 7.286 2.684 1.00 7.41 C ATOM 796 C LEU A 50 1.323 7.797 1.423 1.00 8.27 C ATOM 797 O LEU A 50 0.111 7.658 1.183 1.00 8.34 O ATOM 798 CB LEU A 50 2.358 5.833 2.221 1.00 7.13 C ATOM 799 CG LEU A 50 3.048 4.959 3.273 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.682 3.729 2.628 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.133 5.657 4.040 1.00 9.11 C ATOM 0 H LEU A 50 0.308 6.448 3.648 1.00 6.51 H new ATOM 0 HA LEU A 50 2.697 7.983 3.038 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.465 5.312 1.875 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.024 5.927 1.364 1.00 7.13 H new ATOM 0 HG LEU A 50 2.251 4.692 3.967 1.00 7.53 H new ATOM 0 HD11 LEU A 50 4.166 3.124 3.395 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.910 3.139 2.134 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.423 4.044 1.894 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.569 4.968 4.763 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.906 5.996 3.350 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.713 6.515 4.564 1.00 9.11 H new ATOM 813 N GLU A 51 2.081 8.492 0.570 1.00 9.43 N ATOM 814 CA GLU A 51 1.562 9.235 -0.583 1.00 11.90 C ATOM 815 C GLU A 51 1.754 8.414 -1.808 1.00 11.49 C ATOM 816 O GLU A 51 2.803 7.790 -2.009 1.00 9.88 O ATOM 817 CB GLU A 51 2.233 10.648 -0.854 1.00 16.56 C ATOM 818 CG GLU A 51 2.081 11.581 0.376 1.00 26.06 C ATOM 819 CD GLU A 51 2.573 12.992 0.147 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.801 13.121 -0.261 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.751 13.990 0.346 1.00 33.44 O ATOM 0 H GLU A 51 3.095 8.555 0.663 1.00 9.43 H new ATOM 0 HA GLU A 51 0.517 9.430 -0.343 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.290 10.514 -1.085 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.772 11.112 -1.726 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.030 11.617 0.663 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.627 11.149 1.215 1.00 26.06 H new ATOM 828 N ASP A 52 0.797 8.482 -2.748 1.00 12.71 N ATOM 829 CA ASP A 52 0.744 7.718 -3.951 1.00 16.56 C ATOM 830 C ASP A 52 1.962 7.924 -4.869 1.00 15.83 C ATOM 831 O ASP A 52 2.596 6.989 -5.330 1.00 17.21 O ATOM 832 CB ASP A 52 -0.492 8.143 -4.711 1.00 21.05 C ATOM 833 CG ASP A 52 -1.744 7.949 -3.887 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.259 6.820 -3.716 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.236 8.970 -3.391 1.00 28.37 O ATOM 0 H ASP A 52 0.004 9.117 -2.659 1.00 12.71 H new ATOM 0 HA ASP A 52 0.732 6.665 -3.668 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.402 9.191 -4.997 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.569 7.567 -5.633 1.00 21.05 H new ATOM 840 N GLY A 53 2.347 9.171 -5.061 1.00 15.00 N ATOM 841 CA GLY A 53 3.293 9.558 -6.048 1.00 11.77 C ATOM 842 C GLY A 53 4.705 9.343 -5.584 1.00 11.10 C ATOM 843 O GLY A 53 5.713 9.592 -6.260 1.00 11.25 O ATOM 0 H GLY A 53 1.991 9.953 -4.511 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.120 8.988 -6.961 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.149 10.609 -6.297 1.00 11.77 H new ATOM 847 N ARG A 54 4.867 8.951 -4.296 1.00 8.53 N ATOM 848 CA ARG A 54 6.151 8.622 -3.690 1.00 9.05 C ATOM 849 C ARG A 54 6.451 7.119 -3.813 1.00 8.96 C ATOM 850 O ARG A 54 5.586 6.326 -4.029 1.00 11.60 O ATOM 851 CB ARG A 54 6.203 8.986 -2.222 1.00 7.97 C ATOM 852 CG ARG A 54 6.126 10.503 -2.015 1.00 9.62 C ATOM 853 CD ARG A 54 6.549 10.944 -0.635 1.00 12.20 C ATOM 854 NE ARG A 54 6.516 12.468 -0.604 1.00 18.23 N ATOM 855 CZ ARG A 54 7.510 13.210 -1.184 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.696 12.668 -1.444 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.303 14.490 -1.361 1.00 23.38 N ATOM 0 H ARG A 54 4.084 8.858 -3.649 1.00 8.53 H new ATOM 0 HA ARG A 54 6.895 9.206 -4.232 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.378 8.504 -1.697 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.125 8.605 -1.784 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.757 10.995 -2.755 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.104 10.835 -2.197 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.880 10.532 0.120 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.550 10.579 -0.407 1.00 12.20 H new ATOM 0 HE ARG A 54 5.740 12.943 -0.143 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.872 11.691 -1.211 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.430 13.230 -1.876 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.420 14.909 -1.069 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.025 15.069 -1.790 1.00 23.38 H new ATOM 871 N THR A 55 7.765 6.830 -3.624 1.00 9.05 N ATOM 872 CA THR A 55 8.381 5.537 -3.783 1.00 9.03 C ATOM 873 C THR A 55 8.745 4.794 -2.489 1.00 8.15 C ATOM 874 O THR A 55 8.928 5.309 -1.390 1.00 5.91 O ATOM 875 CB THR A 55 9.530 5.424 -4.720 1.00 11.15 C ATOM 876 OG1 THR A 55 10.554 6.295 -4.211 1.00 11.95 O ATOM 877 CG2 THR A 55 9.112 5.827 -6.110 1.00 11.71 C ATOM 0 H THR A 55 8.435 7.546 -3.343 1.00 9.05 H new ATOM 0 HA THR A 55 7.531 5.044 -4.254 1.00 9.03 H new ATOM 0 HB THR A 55 9.895 4.399 -4.786 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.339 6.255 -4.797 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.963 5.740 -6.786 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.309 5.174 -6.452 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.762 6.859 -6.100 1.00 11.71 H new ATOM 885 N LEU A 56 8.742 3.419 -2.586 1.00 6.91 N ATOM 886 CA LEU A 56 9.154 2.650 -1.462 1.00 8.29 C ATOM 887 C LEU A 56 10.582 3.022 -0.916 1.00 8.05 C ATOM 888 O LEU A 56 10.748 3.257 0.281 1.00 10.17 O ATOM 889 CB LEU A 56 9.126 1.173 -1.856 1.00 6.60 C ATOM 890 CG LEU A 56 7.698 0.519 -2.025 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.688 -0.770 -2.708 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.001 0.273 -0.675 1.00 8.64 C ATOM 0 H LEU A 56 8.465 2.886 -3.410 1.00 6.91 H new ATOM 0 HA LEU A 56 8.460 2.869 -0.651 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.667 1.059 -2.795 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.674 0.608 -1.102 1.00 6.60 H new ATOM 0 HG LEU A 56 7.176 1.259 -2.632 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.664 -1.138 -2.776 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.099 -0.654 -3.711 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.294 -1.483 -2.148 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.023 -0.178 -0.847 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.609 -0.399 -0.069 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.877 1.221 -0.152 1.00 8.64 H new ATOM 904 N SER A 57 11.586 3.215 -1.837 1.00 8.92 N ATOM 905 CA SER A 57 12.896 3.762 -1.450 1.00 9.00 C ATOM 906 C SER A 57 12.881 5.086 -0.696 1.00 9.44 C ATOM 907 O SER A 57 13.576 5.227 0.328 1.00 10.91 O ATOM 908 CB SER A 57 13.888 3.833 -2.641 1.00 10.32 C ATOM 909 OG SER A 57 15.195 4.043 -2.100 1.00 13.59 O ATOM 0 H SER A 57 11.497 2.998 -2.830 1.00 8.92 H new ATOM 0 HA SER A 57 13.249 3.028 -0.726 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.857 2.911 -3.221 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.618 4.644 -3.317 1.00 10.32 H new ATOM 0 HG SER A 57 15.847 4.091 -2.830 1.00 13.59 H new ATOM 915 N ASP A 58 12.104 6.085 -1.120 1.00 9.11 N ATOM 916 CA ASP A 58 12.012 7.387 -0.440 1.00 7.91 C ATOM 917 C ASP A 58 11.519 7.305 1.039 1.00 9.12 C ATOM 918 O ASP A 58 11.921 8.117 1.880 1.00 8.61 O ATOM 919 CB ASP A 58 11.062 8.209 -1.337 1.00 8.41 C ATOM 920 CG ASP A 58 10.930 9.625 -1.115 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.931 10.258 -0.605 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.883 10.198 -1.445 1.00 11.70 O ATOM 0 H ASP A 58 11.515 6.017 -1.950 1.00 9.11 H new ATOM 0 HA ASP A 58 12.995 7.845 -0.332 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.383 8.068 -2.369 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.068 7.770 -1.250 1.00 8.41 H new ATOM 927 N TYR A 59 10.794 6.302 1.335 1.00 7.97 N ATOM 928 CA TYR A 59 10.137 6.061 2.600 1.00 8.45 C ATOM 929 C TYR A 59 10.917 5.121 3.442 1.00 10.98 C ATOM 930 O TYR A 59 10.487 4.781 4.535 1.00 12.95 O ATOM 931 CB TYR A 59 8.746 5.414 2.402 1.00 7.94 C ATOM 932 CG TYR A 59 7.671 6.464 2.252 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.411 7.366 3.333 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.886 6.541 1.086 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.448 8.402 3.153 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.841 7.518 0.983 1.00 6.52 C ATOM 937 CZ TYR A 59 5.661 8.506 1.995 1.00 6.76 C ATOM 938 OH TYR A 59 4.615 9.432 1.894 1.00 7.63 O ATOM 0 H TYR A 59 10.616 5.556 0.662 1.00 7.97 H new ATOM 0 HA TYR A 59 10.048 7.036 3.080 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.761 4.777 1.518 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.516 4.773 3.253 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.937 7.263 4.271 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.071 5.862 0.267 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.319 9.134 3.937 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.182 7.505 0.128 1.00 6.52 H new ATOM 0 HH TYR A 59 4.937 10.319 2.159 1.00 7.63 H new ATOM 948 N ASN A 60 12.114 4.646 3.105 1.00 12.38 N ATOM 949 CA ASN A 60 12.832 3.570 3.863 1.00 13.94 C ATOM 950 C ASN A 60 12.073 2.240 3.993 1.00 14.16 C ATOM 951 O ASN A 60 11.957 1.665 5.089 1.00 14.26 O ATOM 952 CB ASN A 60 13.357 4.142 5.267 1.00 19.23 C ATOM 953 CG ASN A 60 14.411 5.221 5.078 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.112 6.444 5.155 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.679 4.835 4.859 1.00 24.09 N ATOM 0 H ASN A 60 12.634 4.985 2.296 1.00 12.38 H new ATOM 0 HA ASN A 60 13.694 3.291 3.257 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.517 4.549 5.831 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.773 3.327 5.859 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.414 5.534 4.753 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.907 3.843 4.799 1.00 24.09 H new ATOM 962 N ILE A 61 11.498 1.715 2.874 1.00 11.08 N ATOM 963 CA ILE A 61 10.779 0.492 2.913 1.00 11.78 C ATOM 964 C ILE A 61 11.492 -0.601 2.111 1.00 13.74 C ATOM 965 O ILE A 61 11.588 -0.594 0.918 1.00 14.60 O ATOM 966 CB ILE A 61 9.299 0.602 2.531 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.470 1.632 3.348 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.530 -0.760 2.654 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.194 2.117 2.688 1.00 11.42 C ATOM 0 H ILE A 61 11.541 2.150 1.953 1.00 11.08 H new ATOM 0 HA ILE A 61 10.771 0.203 3.964 1.00 11.78 H new ATOM 0 HB ILE A 61 9.369 0.938 1.496 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.214 1.185 4.309 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.101 2.496 3.556 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.488 -0.616 2.370 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.988 -1.497 1.994 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.580 -1.114 3.684 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.694 2.831 3.343 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.435 2.600 1.741 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.534 1.269 2.505 1.00 11.42 H new ATOM 981 N GLN A 62 12.020 -1.698 2.816 1.00 13.97 N ATOM 982 CA GLN A 62 12.775 -2.845 2.288 1.00 15.52 C ATOM 983 C GLN A 62 11.985 -4.100 2.336 1.00 13.94 C ATOM 984 O GLN A 62 10.779 -4.019 2.464 1.00 12.15 O ATOM 985 CB GLN A 62 14.125 -3.046 3.032 1.00 19.53 C ATOM 986 CG GLN A 62 15.092 -1.871 3.040 1.00 26.38 C ATOM 987 CD GLN A 62 16.351 -2.035 3.910 1.00 30.61 C ATOM 988 OE1 GLN A 62 17.331 -2.668 3.453 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.272 -1.724 5.192 1.00 32.71 N ATOM 0 H GLN A 62 11.900 -1.770 3.826 1.00 13.97 H new ATOM 0 HA GLN A 62 12.987 -2.611 1.245 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.905 -3.311 4.066 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.634 -3.900 2.585 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.407 -1.679 2.014 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.554 -0.986 3.379 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.465 -1.208 5.543 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.018 -2.000 5.831 1.00 32.71 H new ATOM 998 N LYS A 63 12.614 -5.267 2.139 1.00 11.73 N ATOM 999 CA LYS A 63 11.958 -6.479 2.023 1.00 11.97 C ATOM 1000 C LYS A 63 11.212 -6.962 3.296 1.00 10.41 C ATOM 1001 O LYS A 63 11.606 -6.620 4.437 1.00 9.59 O ATOM 1002 CB LYS A 63 12.965 -7.679 1.644 1.00 13.73 C ATOM 1003 CG LYS A 63 14.028 -8.089 2.600 1.00 16.98 C ATOM 1004 CD LYS A 63 14.990 -9.191 2.144 1.00 20.19 C ATOM 1005 CE LYS A 63 15.973 -9.713 3.215 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.319 -10.233 4.471 1.00 25.97 N ATOM 0 H LYS A 63 13.628 -5.344 2.060 1.00 11.73 H new ATOM 0 HA LYS A 63 11.232 -6.268 1.238 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.357 -8.560 1.439 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.457 -7.407 0.710 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.618 -7.207 2.849 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.546 -8.420 3.520 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.401 -10.032 1.778 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.568 -8.815 1.300 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.575 -10.510 2.778 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.657 -8.908 3.484 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.045 -10.624 5.104 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.823 -9.455 4.951 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.637 -10.979 4.224 1.00 25.97 H new ATOM 1020 N GLU A 64 10.117 -7.682 3.154 1.00 10.04 N ATOM 1021 CA GLU A 64 9.402 -8.352 4.117 1.00 10.94 C ATOM 1022 C GLU A 64 8.680 -7.412 5.121 1.00 9.74 C ATOM 1023 O GLU A 64 8.120 -7.846 6.107 1.00 9.42 O ATOM 1024 CB GLU A 64 10.234 -9.450 4.857 1.00 18.31 C ATOM 1025 CG GLU A 64 10.879 -10.452 3.871 1.00 24.16 C ATOM 1026 CD GLU A 64 11.787 -11.398 4.604 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.336 -12.005 5.655 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.008 -11.543 4.203 1.00 32.61 O ATOM 0 H GLU A 64 9.692 -7.798 2.234 1.00 10.04 H new ATOM 0 HA GLU A 64 8.621 -8.871 3.561 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.014 -8.974 5.452 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.588 -9.989 5.550 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.102 -11.013 3.352 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.443 -9.912 3.111 1.00 24.16 H new ATOM 1035 N SER A 65 8.753 -6.088 4.850 1.00 6.85 N ATOM 1036 CA SER A 65 7.880 -5.071 5.458 1.00 6.90 C ATOM 1037 C SER A 65 6.390 -5.183 5.255 1.00 4.72 C ATOM 1038 O SER A 65 5.885 -5.710 4.300 1.00 3.91 O ATOM 1039 CB SER A 65 8.385 -3.602 5.090 1.00 7.28 C ATOM 1040 OG SER A 65 9.841 -3.563 5.034 1.00 10.56 O ATOM 0 H SER A 65 9.430 -5.697 4.195 1.00 6.85 H new ATOM 0 HA SER A 65 7.987 -5.283 6.522 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.970 -3.298 4.129 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.024 -2.890 5.833 1.00 7.28 H new ATOM 0 HG SER A 65 10.137 -3.713 4.112 1.00 10.56 H new ATOM 1046 N THR A 66 5.697 -4.650 6.267 1.00 4.48 N ATOM 1047 CA THR A 66 4.264 -4.811 6.401 1.00 3.80 C ATOM 1048 C THR A 66 3.842 -3.440 6.355 1.00 4.60 C ATOM 1049 O THR A 66 4.189 -2.651 7.198 1.00 5.33 O ATOM 1050 CB THR A 66 3.830 -5.383 7.772 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.229 -6.743 7.757 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.319 -5.454 7.941 1.00 3.40 C ATOM 0 H THR A 66 6.123 -4.097 7.011 1.00 4.48 H new ATOM 0 HA THR A 66 3.857 -5.494 5.655 1.00 3.80 H new ATOM 0 HB THR A 66 4.257 -4.752 8.551 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.982 -7.166 8.606 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.082 -5.864 8.923 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.896 -4.453 7.853 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.896 -6.096 7.168 1.00 3.40 H new ATOM 1060 N LEU A 67 3.034 -3.123 5.290 1.00 4.17 N ATOM 1061 CA LEU A 67 2.308 -1.861 5.190 1.00 3.85 C ATOM 1062 C LEU A 67 0.860 -2.136 5.502 1.00 3.80 C ATOM 1063 O LEU A 67 0.457 -3.251 5.380 1.00 5.54 O ATOM 1064 CB LEU A 67 2.437 -1.359 3.745 1.00 7.18 C ATOM 1065 CG LEU A 67 3.526 -0.464 3.343 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.876 -1.178 3.587 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.280 0.086 1.943 1.00 11.66 C ATOM 0 H LEU A 67 2.885 -3.746 4.496 1.00 4.17 H new ATOM 0 HA LEU A 67 2.701 -1.114 5.880 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.499 -2.241 3.107 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.503 -0.853 3.500 1.00 7.18 H new ATOM 0 HG LEU A 67 3.566 0.435 3.958 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.694 -0.521 3.291 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.972 -1.423 4.645 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.915 -2.094 2.997 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.099 0.748 1.663 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.221 -0.739 1.233 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.343 0.643 1.930 1.00 11.66 H new ATOM 1079 N HIS A 68 0.064 -1.116 6.045 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.171 -1.403 6.684 1.00 4.17 C ATOM 1081 C HIS A 68 -2.297 -0.691 5.904 1.00 5.32 C ATOM 1082 O HIS A 68 -2.248 0.517 5.682 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.185 -0.949 8.181 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.402 -1.901 9.120 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.981 -1.893 9.276 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.897 -2.764 10.006 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.218 -2.899 10.133 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.090 -3.443 10.649 1.00 16.30 N ATOM 0 H HIS A 68 0.308 -0.126 6.020 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.320 -2.483 6.682 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.759 0.052 8.253 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.218 -0.882 8.523 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.952 -2.907 10.191 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.211 -3.241 10.386 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.003 -4.181 11.348 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.334 -1.421 5.440 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.238 -1.045 4.370 1.00 3.97 C ATOM 1098 C LEU A 69 -5.577 -0.528 5.000 1.00 5.07 C ATOM 1099 O LEU A 69 -6.203 -1.266 5.716 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.526 -2.163 3.394 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.476 -1.755 2.253 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.946 -2.505 1.073 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.924 -2.190 2.455 1.00 9.96 C ATOM 0 H LEU A 69 -3.562 -2.334 5.833 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.745 -0.263 3.792 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.586 -2.512 2.966 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.961 -3.003 3.935 1.00 6.08 H new ATOM 0 HG LEU A 69 -5.499 -0.669 2.166 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.556 -2.284 0.197 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -3.916 -2.203 0.883 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.979 -3.575 1.277 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.524 -1.862 1.606 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -6.970 -3.276 2.534 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.314 -1.743 3.369 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.055 0.685 4.663 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.244 1.375 5.226 1.00 6.26 C ATOM 1117 C VAL A 70 -8.273 1.544 4.078 1.00 9.22 C ATOM 1118 O VAL A 70 -7.993 2.275 3.089 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.058 2.666 6.032 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.342 3.166 6.676 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.061 2.288 7.091 1.00 8.54 C ATOM 0 H VAL A 70 -5.597 1.249 3.947 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.592 0.720 6.025 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.735 3.484 5.388 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.138 4.082 7.230 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.083 3.367 5.902 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.727 2.407 7.358 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.859 3.151 7.725 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.465 1.478 7.698 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.135 1.960 6.619 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.441 0.909 4.185 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.583 1.244 3.337 1.00 16.06 C ATOM 1133 C LEU A 71 -11.128 2.683 3.472 1.00 18.09 C ATOM 1134 O LEU A 71 -11.432 3.245 4.570 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.795 0.312 3.448 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.474 -1.161 3.173 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.711 -2.039 3.330 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.851 -1.452 1.785 1.00 19.57 C ATOM 0 H LEU A 71 -9.620 0.159 4.852 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.107 1.120 2.364 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.218 0.401 4.448 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.561 0.644 2.747 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.719 -1.402 3.922 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.448 -3.077 3.128 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.092 -1.953 4.348 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.478 -1.716 2.627 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.661 -2.521 1.688 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.540 -1.134 1.003 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.913 -0.906 1.686 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.213 3.374 2.239 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.652 4.775 2.163 1.00 25.83 C ATOM 1152 C ARG A 72 -13.039 4.904 1.504 1.00 27.74 C ATOM 1153 O ARG A 72 -13.227 4.956 0.298 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.680 5.564 1.241 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.923 7.135 1.292 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.725 7.962 0.746 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.816 9.343 1.394 1.00 35.08 N ATOM 1158 CZ ARG A 72 -8.745 10.116 1.538 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -7.588 9.884 0.893 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.739 11.229 2.237 1.00 35.02 N ATOM 0 H ARG A 72 -10.981 2.957 1.337 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.677 5.156 3.184 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.653 5.350 1.535 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.797 5.216 0.215 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.815 7.376 0.714 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.121 7.432 2.322 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.778 7.481 0.991 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.771 8.040 -0.340 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.721 9.679 1.724 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.507 9.087 0.262 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -6.792 10.505 1.035 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.589 11.541 2.706 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -7.884 11.780 2.311 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.125 4.849 2.316 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.466 4.630 1.822 1.00 30.76 C ATOM 1176 C LEU A 73 -16.227 5.883 1.538 1.00 32.18 C ATOM 1177 O LEU A 73 -15.819 6.943 2.032 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.299 3.761 2.763 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.607 2.388 2.993 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.528 1.583 3.906 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.313 1.600 1.756 1.00 29.11 C ATOM 0 H LEU A 73 -14.072 4.958 3.329 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.309 4.110 0.877 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.432 4.272 3.717 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.293 3.608 2.342 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.627 2.585 3.427 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.085 0.606 4.099 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.661 2.114 4.849 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.497 1.454 3.423 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.831 0.661 2.029 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.243 1.390 1.228 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.650 2.173 1.108 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.309 5.763 0.718 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.175 6.926 0.424 1.00 35.33 C ATOM 1195 C ARG A 74 -19.436 6.890 1.251 1.00 36.22 C ATOM 1196 O ARG A 74 -20.077 7.879 1.528 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.534 6.897 -1.039 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.355 6.875 -2.060 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.370 8.011 -1.928 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.430 7.929 -3.138 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.907 9.071 -3.629 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.078 10.284 -3.132 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.118 8.963 -4.686 1.00 41.93 N ATOM 0 H ARG A 74 -17.592 4.895 0.263 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.636 7.840 0.671 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.153 6.018 -1.218 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.151 7.770 -1.253 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.817 5.934 -1.949 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.768 6.889 -3.068 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.887 8.970 -1.905 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.809 7.929 -0.997 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.205 7.029 -3.562 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.652 10.418 -2.299 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -14.636 11.086 -3.581 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.931 8.046 -5.091 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.697 9.797 -5.096 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.810 5.646 1.678 1.00 36.31 N ATOM 1218 CA GLY A 75 -20.863 5.365 2.658 1.00 36.07 C ATOM 1219 C GLY A 75 -20.494 5.528 4.085 1.00 36.16 C ATOM 1220 O GLY A 75 -21.376 5.444 4.953 1.00 36.26 O ATOM 0 H GLY A 75 -19.363 4.798 1.329 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -21.710 6.018 2.447 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -21.205 4.341 2.508 1.00 36.07 H new ATOM 1224 N GLY A 76 -19.200 5.867 4.402 1.00 36.05 N ATOM 1225 CA GLY A 76 -18.777 6.012 5.809 1.00 36.19 C ATOM 1226 C GLY A 76 -17.321 6.382 5.855 1.00 36.20 C ATOM 1227 O GLY A 76 -16.937 7.444 5.409 1.00 0.00 O ATOM 1228 OXT GLY A 76 -16.573 5.547 6.364 1.00 0.00 O ATOM 0 H GLY A 76 -18.465 6.037 3.715 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -19.374 6.778 6.303 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -18.944 5.080 6.349 1.00 36.19 H new TER 1232 GLY A 76