USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 60 ASN : amide:sc= 0.769 K(o=2,f=-2.6!) USER MOD Set 1.2: A 62 GLN : amide:sc= 1.19 K(o=2,f=-1.1) USER MOD Set 2.1: A 55 THR OG1 : rot 133:sc= 0.639 USER MOD Set 2.2: A 57 SER OG : rot 180:sc= 0.513 USER MOD Set 3.1: A 22 THR OG1 : rot -24:sc= -0.0585 USER MOD Set 3.2: A 25 ASN : amide:sc= 1.06 K(o=1,f=-5.4!) USER MOD Set 4.1: A 7 THR OG1 : rot 133:sc= 0.018 USER MOD Set 4.2: A 9 THR OG1 : rot 180:sc= 0.0459 USER MOD Set 5.1: A 6 LYS NZ :NH3+ 175:sc= 0.889 (180deg=0) USER MOD Set 5.2: A 12 THR OG1 : rot 141:sc= 0.749 USER MOD Single : A 1 MET CE :methyl -147:sc= 0 (180deg=-0.916) USER MOD Single : A 1 MET N :NH3+ 157:sc= 1.27 (180deg=1.19) USER MOD Single : A 2 GLN : amide:sc= -0.0367 X(o=-0.037,f=0.31) USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 1.23 (180deg=1.01) USER MOD Single : A 14 THR OG1 : rot -68:sc= 0.317 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0538 USER MOD Single : A 27 LYS NZ :NH3+ -140:sc= 1.25 (180deg=-0.884) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.328 K(o=-0.33,f=-3.7!) USER MOD Single : A 33 LYS NZ :NH3+ 140:sc= 1.29 (180deg=0.261) USER MOD Single : A 40 GLN : amide:sc= -0.0152 K(o=-0.015,f=-2!) USER MOD Single : A 41 GLN : amide:sc= 1.26 K(o=1.3,f=-3.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 59 TYR OH : rot 100:sc= 0.338 USER MOD Single : A 63 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00467) USER MOD Single : A 65 SER OG : rot 180:sc=-0.000146 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 11.341 -7.669 -5.512 1.00 9.67 N ATOM 2 CA MET A 1 11.194 -8.034 -4.079 1.00 10.38 C ATOM 3 C MET A 1 9.805 -8.263 -3.575 1.00 9.62 C ATOM 4 O MET A 1 8.765 -7.965 -4.163 1.00 9.62 O ATOM 5 CB MET A 1 12.088 -7.072 -3.188 1.00 13.77 C ATOM 6 CG MET A 1 11.515 -5.666 -2.936 1.00 16.29 C ATOM 7 SD MET A 1 12.422 -4.782 -1.657 1.00 17.17 S ATOM 8 CE MET A 1 11.158 -3.516 -1.309 1.00 16.11 C ATOM 0 H1 MET A 1 12.243 -7.171 -5.653 1.00 9.67 H new ATOM 0 H2 MET A 1 11.328 -8.531 -6.093 1.00 9.67 H new ATOM 0 H3 MET A 1 10.555 -7.049 -5.795 1.00 9.67 H new ATOM 0 HA MET A 1 11.581 -9.048 -3.983 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.256 -7.553 -2.224 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.062 -6.966 -3.666 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.544 -5.092 -3.862 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.468 -5.749 -2.645 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.646 -2.581 -1.033 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.547 -3.358 -2.198 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.524 -3.851 -0.488 1.00 16.11 H new ATOM 20 N GLN A 2 9.649 -8.870 -2.374 1.00 9.27 N ATOM 21 CA GLN A 2 8.403 -9.202 -1.752 1.00 9.07 C ATOM 22 C GLN A 2 8.182 -8.406 -0.491 1.00 8.72 C ATOM 23 O GLN A 2 8.980 -8.405 0.463 1.00 8.22 O ATOM 24 CB GLN A 2 8.464 -10.708 -1.447 1.00 14.46 C ATOM 25 CG GLN A 2 7.159 -11.191 -0.773 1.00 17.01 C ATOM 26 CD GLN A 2 7.245 -12.691 -0.585 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.342 -13.251 0.516 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.337 -13.465 -1.704 1.00 19.49 N ATOM 0 H GLN A 2 10.450 -9.144 -1.805 1.00 9.27 H new ATOM 0 HA GLN A 2 7.567 -8.962 -2.409 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.627 -11.263 -2.371 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.313 -10.916 -0.795 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.023 -10.696 0.188 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.297 -10.935 -1.389 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.262 -13.038 -2.627 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.481 -14.471 -1.618 1.00 19.49 H new ATOM 37 N ILE A 3 7.087 -7.647 -0.482 1.00 5.87 N ATOM 38 CA ILE A 3 6.651 -7.021 0.754 1.00 5.07 C ATOM 39 C ILE A 3 5.258 -7.525 1.085 1.00 4.01 C ATOM 40 O ILE A 3 4.543 -8.045 0.253 1.00 4.61 O ATOM 41 CB ILE A 3 6.657 -5.516 0.661 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.745 -4.850 -0.446 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.112 -5.092 0.478 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.891 -3.314 -0.454 1.00 10.83 C ATOM 0 H ILE A 3 6.502 -7.457 -1.296 1.00 5.87 H new ATOM 0 HA ILE A 3 7.350 -7.289 1.546 1.00 5.07 H new ATOM 0 HB ILE A 3 6.204 -5.152 1.583 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.013 -5.247 -1.425 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.703 -5.116 -0.268 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.168 -4.006 0.405 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.699 -5.429 1.332 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.509 -5.538 -0.434 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.250 -2.892 -1.227 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.599 -2.916 0.518 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.928 -3.048 -0.658 1.00 10.83 H new ATOM 56 N PHE A 4 4.833 -7.381 2.331 1.00 4.55 N ATOM 57 CA PHE A 4 3.542 -7.955 2.813 1.00 4.68 C ATOM 58 C PHE A 4 2.636 -6.768 3.150 1.00 5.30 C ATOM 59 O PHE A 4 3.085 -5.765 3.628 1.00 5.58 O ATOM 60 CB PHE A 4 3.692 -8.866 4.082 1.00 4.83 C ATOM 61 CG PHE A 4 4.553 -10.120 3.899 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.468 -10.934 2.752 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.377 -10.529 4.957 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.238 -12.126 2.674 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.179 -11.696 4.837 1.00 10.61 C ATOM 66 CZ PHE A 4 6.143 -12.496 3.654 1.00 8.90 C ATOM 0 H PHE A 4 5.352 -6.872 3.046 1.00 4.55 H new ATOM 0 HA PHE A 4 3.134 -8.596 2.032 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.119 -8.269 4.888 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.698 -9.174 4.406 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.820 -10.653 1.935 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.402 -9.953 5.870 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.112 -12.769 1.816 1.00 9.10 H new ATOM 0 HE2 PHE A 4 6.826 -11.983 5.653 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.792 -13.350 3.530 1.00 8.90 H new ATOM 76 N VAL A 5 1.348 -6.821 2.841 1.00 4.44 N ATOM 77 CA VAL A 5 0.356 -5.781 3.134 1.00 3.87 C ATOM 78 C VAL A 5 -0.685 -6.417 4.034 1.00 4.93 C ATOM 79 O VAL A 5 -1.251 -7.426 3.658 1.00 6.84 O ATOM 80 CB VAL A 5 -0.253 -5.143 1.897 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.396 -4.177 2.224 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.829 -4.416 1.096 1.00 9.13 C ATOM 0 H VAL A 5 0.942 -7.623 2.358 1.00 4.44 H new ATOM 0 HA VAL A 5 0.843 -4.942 3.632 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.679 -5.951 1.303 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.790 -3.753 1.300 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.189 -4.714 2.744 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.023 -3.375 2.861 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.383 -3.962 0.211 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.280 -3.640 1.714 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.596 -5.128 0.791 1.00 9.13 H new ATOM 92 N LYS A 6 -0.913 -5.894 5.248 1.00 6.04 N ATOM 93 CA LYS A 6 -1.899 -6.454 6.159 1.00 6.12 C ATOM 94 C LYS A 6 -3.044 -5.473 6.355 1.00 6.57 C ATOM 95 O LYS A 6 -2.971 -4.267 6.596 1.00 5.76 O ATOM 96 CB LYS A 6 -1.420 -6.720 7.647 1.00 7.45 C ATOM 97 CG LYS A 6 -0.566 -7.947 7.819 1.00 11.12 C ATOM 98 CD LYS A 6 -0.131 -8.157 9.267 1.00 14.54 C ATOM 99 CE LYS A 6 0.689 -9.390 9.596 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.028 -10.657 9.660 1.00 20.55 N ATOM 0 H LYS A 6 -0.420 -5.080 5.615 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.148 -7.399 5.676 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.861 -5.852 7.996 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.298 -6.811 8.287 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.120 -8.822 7.479 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.317 -7.863 7.186 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.444 -7.283 9.572 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.029 -8.179 9.885 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.477 -9.483 8.849 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.177 -9.227 10.557 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.649 -11.432 9.808 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.705 -10.633 10.449 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.541 -10.811 8.769 1.00 20.55 H new ATOM 114 N THR A 7 -4.264 -6.056 6.233 1.00 7.41 N ATOM 115 CA THR A 7 -5.519 -5.382 6.450 1.00 7.48 C ATOM 116 C THR A 7 -5.995 -5.394 7.883 1.00 8.75 C ATOM 117 O THR A 7 -5.462 -6.152 8.679 1.00 8.58 O ATOM 118 CB THR A 7 -6.624 -5.945 5.632 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.824 -7.326 5.839 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.276 -5.707 4.195 1.00 9.17 C ATOM 0 H THR A 7 -4.378 -7.036 5.973 1.00 7.41 H new ATOM 0 HA THR A 7 -5.294 -4.358 6.153 1.00 7.48 H new ATOM 0 HB THR A 7 -7.552 -5.454 5.924 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.779 -7.502 5.970 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.065 -6.107 3.558 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.175 -4.636 4.018 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.334 -6.204 3.962 1.00 9.17 H new ATOM 128 N LEU A 8 -6.948 -4.562 8.304 1.00 9.84 N ATOM 129 CA LEU A 8 -7.454 -4.642 9.608 1.00 14.15 C ATOM 130 C LEU A 8 -8.748 -5.507 9.718 1.00 17.37 C ATOM 131 O LEU A 8 -9.344 -5.633 10.785 1.00 17.01 O ATOM 132 CB LEU A 8 -7.692 -3.254 10.205 1.00 16.63 C ATOM 133 CG LEU A 8 -6.545 -2.229 10.196 1.00 18.88 C ATOM 134 CD1 LEU A 8 -5.492 -2.730 11.120 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.076 -1.599 8.920 1.00 18.59 C ATOM 0 H LEU A 8 -7.366 -3.830 7.729 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.683 -5.149 10.189 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.535 -2.809 9.676 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.002 -3.391 11.241 1.00 16.63 H new ATOM 0 HG LEU A 8 -6.984 -1.298 10.555 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -4.660 -2.026 11.139 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -5.906 -2.830 12.123 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -5.138 -3.701 10.775 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.261 -0.907 9.134 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -5.725 -2.374 8.239 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.901 -1.056 8.458 1.00 18.59 H new ATOM 147 N THR A 9 -9.162 -6.207 8.633 1.00 18.33 N ATOM 148 CA THR A 9 -10.375 -7.014 8.504 1.00 19.24 C ATOM 149 C THR A 9 -10.011 -8.497 8.504 1.00 19.48 C ATOM 150 O THR A 9 -10.855 -9.367 8.206 1.00 23.14 O ATOM 151 CB THR A 9 -10.963 -6.598 7.108 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.985 -6.756 6.056 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.262 -5.178 7.138 1.00 19.70 C ATOM 0 H THR A 9 -8.612 -6.215 7.774 1.00 18.33 H new ATOM 0 HA THR A 9 -11.081 -6.857 9.319 1.00 19.24 H new ATOM 0 HB THR A 9 -11.837 -7.222 6.921 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.380 -6.491 5.199 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.672 -4.872 6.175 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.991 -4.976 7.923 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.349 -4.618 7.338 1.00 19.70 H new ATOM 161 N GLY A 10 -8.706 -8.803 8.819 1.00 19.43 N ATOM 162 CA GLY A 10 -8.231 -10.209 9.103 1.00 18.74 C ATOM 163 C GLY A 10 -7.563 -10.888 7.946 1.00 17.62 C ATOM 164 O GLY A 10 -7.675 -12.101 7.712 1.00 19.74 O ATOM 0 H GLY A 10 -7.969 -8.101 8.883 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.535 -10.181 9.942 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -9.084 -10.810 9.417 1.00 18.74 H new ATOM 168 N LYS A 11 -6.718 -10.169 7.145 1.00 13.56 N ATOM 169 CA LYS A 11 -6.058 -10.767 6.042 1.00 11.91 C ATOM 170 C LYS A 11 -4.652 -10.221 5.882 1.00 10.18 C ATOM 171 O LYS A 11 -4.324 -9.088 6.305 1.00 9.10 O ATOM 172 CB LYS A 11 -6.871 -10.592 4.729 1.00 13.43 C ATOM 173 CG LYS A 11 -6.584 -11.563 3.540 1.00 16.69 C ATOM 174 CD LYS A 11 -7.414 -11.172 2.265 1.00 17.92 C ATOM 175 CE LYS A 11 -7.402 -12.292 1.188 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.127 -11.813 0.074 1.00 21.93 N ATOM 0 H LYS A 11 -6.507 -9.180 7.279 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.984 -11.835 6.248 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.928 -10.678 4.980 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.710 -9.575 4.372 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.520 -11.545 3.303 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.828 -12.584 3.835 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.443 -10.961 2.555 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.009 -10.255 1.837 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.380 -12.540 0.903 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.854 -13.204 1.577 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.986 -12.453 -0.733 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.139 -11.772 0.310 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.791 -10.861 -0.176 1.00 21.93 H new ATOM 190 N THR A 12 -3.776 -11.046 5.272 1.00 9.63 N ATOM 191 CA THR A 12 -2.401 -10.732 5.052 1.00 9.85 C ATOM 192 C THR A 12 -2.147 -11.017 3.590 1.00 11.66 C ATOM 193 O THR A 12 -2.201 -12.178 3.182 1.00 12.33 O ATOM 194 CB THR A 12 -1.358 -11.470 5.873 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.533 -11.298 7.250 1.00 10.91 O ATOM 196 CG2 THR A 12 0.120 -11.101 5.601 1.00 9.63 C ATOM 0 H THR A 12 -4.040 -11.966 4.920 1.00 9.63 H new ATOM 0 HA THR A 12 -2.276 -9.696 5.368 1.00 9.85 H new ATOM 0 HB THR A 12 -1.531 -12.496 5.548 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.347 -12.142 7.711 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.768 -11.694 6.247 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.361 -11.308 4.558 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.274 -10.042 5.806 1.00 9.63 H new ATOM 204 N ILE A 13 -1.796 -9.993 2.764 1.00 10.42 N ATOM 205 CA ILE A 13 -1.598 -10.169 1.376 1.00 11.84 C ATOM 206 C ILE A 13 -0.190 -9.837 1.050 1.00 10.55 C ATOM 207 O ILE A 13 0.473 -9.184 1.795 1.00 11.92 O ATOM 208 CB ILE A 13 -2.625 -9.409 0.566 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.392 -7.918 0.604 1.00 14.87 C ATOM 210 CG2 ILE A 13 -4.020 -9.867 1.023 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.407 -7.188 -0.189 1.00 16.46 C ATOM 0 H ILE A 13 -1.652 -9.035 3.085 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.758 -11.211 1.098 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.534 -9.641 -0.495 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.418 -7.571 1.637 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.398 -7.694 0.218 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.782 -9.334 0.455 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -4.124 -10.939 0.854 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.143 -9.653 2.085 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.207 -6.118 -0.138 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.363 -7.517 -1.227 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.399 -7.391 0.214 1.00 16.46 H new ATOM 223 N THR A 14 0.349 -10.493 -0.016 1.00 9.39 N ATOM 224 CA THR A 14 1.790 -10.529 -0.364 1.00 9.63 C ATOM 225 C THR A 14 1.953 -9.892 -1.681 1.00 11.20 C ATOM 226 O THR A 14 1.326 -10.285 -2.685 1.00 11.63 O ATOM 227 CB THR A 14 2.263 -11.974 -0.422 1.00 10.38 C ATOM 228 OG1 THR A 14 2.119 -12.522 0.842 1.00 16.30 O ATOM 229 CG2 THR A 14 3.719 -12.083 -0.704 1.00 11.66 C ATOM 0 H THR A 14 -0.226 -11.023 -0.671 1.00 9.39 H new ATOM 0 HA THR A 14 2.380 -10.001 0.385 1.00 9.63 H new ATOM 0 HB THR A 14 1.684 -12.467 -1.203 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.757 -12.101 1.456 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.006 -13.134 -0.735 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.939 -11.618 -1.665 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.281 -11.577 0.081 1.00 11.66 H new ATOM 237 N LEU A 15 2.787 -8.854 -1.753 1.00 8.29 N ATOM 238 CA LEU A 15 3.012 -8.106 -2.975 1.00 9.03 C ATOM 239 C LEU A 15 4.347 -8.349 -3.516 1.00 8.59 C ATOM 240 O LEU A 15 5.283 -8.597 -2.784 1.00 7.79 O ATOM 241 CB LEU A 15 2.830 -6.586 -2.814 1.00 11.08 C ATOM 242 CG LEU A 15 1.426 -6.054 -2.491 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.492 -4.496 -2.470 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.377 -6.593 -3.461 1.00 15.27 C ATOM 0 H LEU A 15 3.325 -8.512 -0.957 1.00 8.29 H new ATOM 0 HA LEU A 15 2.249 -8.470 -3.663 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.503 -6.252 -2.024 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.162 -6.111 -3.737 1.00 11.08 H new ATOM 0 HG LEU A 15 1.108 -6.407 -1.510 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.505 -4.093 -2.242 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.201 -4.172 -1.708 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.816 -4.132 -3.445 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.602 -6.193 -3.198 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.631 -6.291 -4.477 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.352 -7.681 -3.402 1.00 15.27 H new ATOM 256 N GLU A 16 4.437 -8.261 -4.887 1.00 11.04 N ATOM 257 CA GLU A 16 5.612 -8.381 -5.684 1.00 11.50 C ATOM 258 C GLU A 16 5.990 -6.997 -6.137 1.00 10.13 C ATOM 259 O GLU A 16 5.271 -6.436 -6.964 1.00 9.83 O ATOM 260 CB GLU A 16 5.371 -9.319 -6.944 1.00 17.22 C ATOM 261 CG GLU A 16 6.622 -9.556 -7.771 1.00 23.33 C ATOM 262 CD GLU A 16 6.409 -10.510 -8.951 1.00 26.99 C ATOM 263 OE1 GLU A 16 5.810 -11.579 -8.693 1.00 28.90 O ATOM 264 OE2 GLU A 16 6.775 -10.135 -10.111 1.00 28.86 O ATOM 0 H GLU A 16 3.609 -8.092 -5.458 1.00 11.04 H new ATOM 0 HA GLU A 16 6.409 -8.836 -5.096 1.00 11.50 H new ATOM 0 HB2 GLU A 16 4.983 -10.279 -6.603 1.00 17.22 H new ATOM 0 HB3 GLU A 16 4.605 -8.873 -7.578 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.983 -8.600 -8.149 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.402 -9.959 -7.126 1.00 23.33 H new ATOM 271 N VAL A 17 7.070 -6.483 -5.655 1.00 8.99 N ATOM 272 CA VAL A 17 7.329 -5.070 -5.940 1.00 8.85 C ATOM 273 C VAL A 17 8.816 -4.857 -6.217 1.00 8.04 C ATOM 274 O VAL A 17 9.640 -5.701 -5.976 1.00 8.99 O ATOM 275 CB VAL A 17 6.949 -4.052 -4.819 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.450 -4.026 -4.628 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.760 -4.370 -3.511 1.00 10.54 C ATOM 0 H VAL A 17 7.767 -6.968 -5.090 1.00 8.99 H new ATOM 0 HA VAL A 17 6.683 -4.868 -6.794 1.00 8.85 H new ATOM 0 HB VAL A 17 7.230 -3.040 -5.110 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.195 -3.313 -3.844 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.970 -3.728 -5.560 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.102 -5.019 -4.342 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.490 -3.656 -2.733 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.526 -5.380 -3.174 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.828 -4.295 -3.718 1.00 10.54 H new ATOM 287 N GLU A 18 9.215 -3.643 -6.727 1.00 7.29 N ATOM 288 CA GLU A 18 10.615 -3.262 -6.961 1.00 7.08 C ATOM 289 C GLU A 18 10.854 -2.058 -6.086 1.00 6.45 C ATOM 290 O GLU A 18 9.939 -1.259 -5.854 1.00 5.28 O ATOM 291 CB GLU A 18 10.890 -2.875 -8.474 1.00 10.28 C ATOM 292 CG GLU A 18 10.846 -4.113 -9.451 1.00 12.65 C ATOM 293 CD GLU A 18 11.889 -5.209 -9.159 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.027 -4.957 -8.826 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.472 -6.396 -9.291 1.00 14.33 O ATOM 0 H GLU A 18 8.553 -2.911 -6.982 1.00 7.29 H new ATOM 0 HA GLU A 18 11.277 -4.097 -6.732 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.151 -2.141 -8.795 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.867 -2.397 -8.548 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.852 -4.557 -9.406 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.990 -3.757 -10.471 1.00 12.65 H new ATOM 302 N PRO A 19 12.023 -1.791 -5.494 1.00 7.24 N ATOM 303 CA PRO A 19 12.153 -0.759 -4.438 1.00 7.07 C ATOM 304 C PRO A 19 11.925 0.683 -5.001 1.00 6.65 C ATOM 305 O PRO A 19 11.731 1.645 -4.273 1.00 6.37 O ATOM 306 CB PRO A 19 13.517 -0.929 -3.889 1.00 7.61 C ATOM 307 CG PRO A 19 14.315 -1.549 -5.065 1.00 8.16 C ATOM 308 CD PRO A 19 13.318 -2.410 -5.771 1.00 7.49 C ATOM 0 HA PRO A 19 11.394 -0.881 -3.665 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.943 0.024 -3.575 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.518 -1.582 -3.016 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.714 -0.779 -5.725 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.163 -2.133 -4.707 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.517 -2.448 -6.842 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.352 -3.436 -5.404 1.00 7.49 H new ATOM 316 N SER A 20 12.015 0.762 -6.365 1.00 6.80 N ATOM 317 CA SER A 20 11.859 2.007 -7.104 1.00 6.28 C ATOM 318 C SER A 20 10.412 2.300 -7.584 1.00 8.45 C ATOM 319 O SER A 20 10.133 3.440 -8.111 1.00 7.26 O ATOM 320 CB SER A 20 12.743 1.939 -8.358 1.00 8.57 C ATOM 321 OG SER A 20 12.580 0.637 -9.000 1.00 11.13 O ATOM 0 H SER A 20 12.198 -0.047 -6.959 1.00 6.80 H new ATOM 0 HA SER A 20 12.138 2.802 -6.412 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.471 2.735 -9.051 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.788 2.095 -8.088 1.00 8.57 H new ATOM 0 HG SER A 20 13.143 0.595 -9.801 1.00 11.13 H new ATOM 327 N ASP A 21 9.445 1.308 -7.408 1.00 7.50 N ATOM 328 CA ASP A 21 7.980 1.550 -7.463 1.00 7.70 C ATOM 329 C ASP A 21 7.475 2.574 -6.431 1.00 7.08 C ATOM 330 O ASP A 21 8.036 2.720 -5.337 1.00 8.11 O ATOM 331 CB ASP A 21 7.192 0.233 -7.159 1.00 11.00 C ATOM 332 CG ASP A 21 7.247 -0.732 -8.218 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.283 -0.357 -9.402 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.418 -1.958 -7.903 1.00 14.36 O ATOM 0 H ASP A 21 9.684 0.333 -7.227 1.00 7.50 H new ATOM 0 HA ASP A 21 7.808 1.929 -8.470 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.591 -0.216 -6.250 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.150 0.482 -6.961 1.00 11.00 H new ATOM 339 N THR A 22 6.434 3.329 -6.814 1.00 5.37 N ATOM 340 CA THR A 22 5.825 4.275 -5.982 1.00 6.01 C ATOM 341 C THR A 22 4.544 3.702 -5.423 1.00 8.01 C ATOM 342 O THR A 22 4.115 2.689 -5.958 1.00 8.11 O ATOM 343 CB THR A 22 5.552 5.651 -6.600 1.00 8.92 C ATOM 344 OG1 THR A 22 4.690 5.446 -7.733 1.00 10.22 O ATOM 345 CG2 THR A 22 6.889 6.315 -6.962 1.00 9.65 C ATOM 0 H THR A 22 6.012 3.267 -7.740 1.00 5.37 H new ATOM 0 HA THR A 22 6.560 4.471 -5.201 1.00 6.01 H new ATOM 0 HB THR A 22 5.051 6.329 -5.909 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.802 4.532 -8.068 1.00 10.22 H new ATOM 0 HG21 THR A 22 6.701 7.294 -7.402 1.00 9.65 H new ATOM 0 HG22 THR A 22 7.493 6.431 -6.062 1.00 9.65 H new ATOM 0 HG23 THR A 22 7.423 5.691 -7.679 1.00 9.65 H new ATOM 353 N ILE A 23 3.960 4.322 -4.395 1.00 8.32 N ATOM 354 CA ILE A 23 2.708 3.871 -3.807 1.00 9.92 C ATOM 355 C ILE A 23 1.535 3.749 -4.734 1.00 10.01 C ATOM 356 O ILE A 23 0.671 2.895 -4.591 1.00 8.71 O ATOM 357 CB ILE A 23 2.422 4.606 -2.478 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.087 3.851 -1.321 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.959 4.701 -2.142 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.706 3.840 -1.292 1.00 12.30 C ATOM 0 H ILE A 23 4.348 5.153 -3.949 1.00 8.32 H new ATOM 0 HA ILE A 23 2.867 2.820 -3.565 1.00 9.92 H new ATOM 0 HB ILE A 23 2.816 5.614 -2.609 1.00 10.78 H new ATOM 0 HG12 ILE A 23 2.733 4.284 -0.385 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.741 2.818 -1.346 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.836 5.229 -1.196 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.439 5.244 -2.931 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.540 3.699 -2.055 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.051 3.274 -0.426 1.00 12.30 H new ATOM 0 HD12 ILE A 23 5.083 3.375 -2.203 1.00 12.30 H new ATOM 0 HD13 ILE A 23 5.076 4.863 -1.227 1.00 12.30 H new ATOM 372 N GLU A 24 1.500 4.543 -5.799 1.00 9.54 N ATOM 373 CA GLU A 24 0.614 4.576 -6.879 1.00 11.81 C ATOM 374 C GLU A 24 0.579 3.236 -7.641 1.00 11.14 C ATOM 375 O GLU A 24 -0.495 2.633 -7.848 1.00 10.62 O ATOM 376 CB GLU A 24 0.975 5.748 -7.808 1.00 19.24 C ATOM 377 CG GLU A 24 0.196 5.829 -9.108 1.00 27.76 C ATOM 378 CD GLU A 24 0.446 7.077 -9.922 1.00 32.92 C ATOM 379 OE1 GLU A 24 1.574 7.229 -10.491 1.00 36.51 O ATOM 380 OE2 GLU A 24 -0.406 7.993 -10.020 1.00 34.80 O ATOM 0 H GLU A 24 2.209 5.269 -5.904 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.393 4.732 -6.492 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.828 6.679 -7.260 1.00 19.24 H new ATOM 0 HB3 GLU A 24 2.037 5.683 -8.047 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.443 4.960 -9.717 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -0.868 5.768 -8.881 1.00 27.76 H new ATOM 387 N ASN A 25 1.777 2.653 -7.948 1.00 9.43 N ATOM 388 CA ASN A 25 1.928 1.237 -8.373 1.00 10.96 C ATOM 389 C ASN A 25 1.471 0.262 -7.423 1.00 9.68 C ATOM 390 O ASN A 25 0.845 -0.700 -7.773 1.00 9.33 O ATOM 391 CB ASN A 25 3.473 0.878 -8.535 1.00 16.78 C ATOM 392 CG ASN A 25 4.161 1.780 -9.512 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.885 2.663 -9.077 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.855 1.641 -10.803 1.00 24.70 N ATOM 0 H ASN A 25 2.662 3.158 -7.906 1.00 9.43 H new ATOM 0 HA ASN A 25 1.335 1.184 -9.286 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.965 0.952 -7.565 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.572 -0.156 -8.865 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.232 2.294 -11.490 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.244 0.882 -11.103 1.00 24.70 H new ATOM 401 N VAL A 26 1.854 0.348 -6.136 1.00 6.52 N ATOM 402 CA VAL A 26 1.518 -0.559 -5.041 1.00 5.53 C ATOM 403 C VAL A 26 0.055 -0.691 -4.829 1.00 4.42 C ATOM 404 O VAL A 26 -0.518 -1.772 -4.689 1.00 3.40 O ATOM 405 CB VAL A 26 2.265 -0.129 -3.738 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.898 -1.057 -2.637 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.815 -0.199 -4.036 1.00 8.12 C ATOM 0 H VAL A 26 2.450 1.112 -5.819 1.00 6.52 H new ATOM 0 HA VAL A 26 1.861 -1.555 -5.322 1.00 5.53 H new ATOM 0 HB VAL A 26 1.991 0.882 -3.436 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.416 -0.762 -1.725 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.821 -1.018 -2.472 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.187 -2.073 -2.906 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.370 0.096 -3.146 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.087 -1.218 -4.313 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.059 0.477 -4.856 1.00 8.12 H new ATOM 417 N LYS A 27 -0.662 0.431 -4.856 1.00 2.64 N ATOM 418 CA LYS A 27 -2.095 0.467 -4.860 1.00 4.14 C ATOM 419 C LYS A 27 -2.751 -0.234 -6.146 1.00 5.58 C ATOM 420 O LYS A 27 -3.674 -1.025 -5.997 1.00 4.11 O ATOM 421 CB LYS A 27 -2.719 1.822 -4.631 1.00 3.97 C ATOM 422 CG LYS A 27 -2.430 2.409 -3.260 1.00 7.45 C ATOM 423 CD LYS A 27 -3.105 3.801 -2.953 1.00 9.02 C ATOM 424 CE LYS A 27 -2.696 4.834 -3.994 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.490 6.085 -3.776 1.00 15.47 N ATOM 0 H LYS A 27 -0.236 1.357 -4.876 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.337 -0.127 -3.979 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.357 2.511 -5.394 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.798 1.741 -4.760 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.755 1.694 -2.504 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.351 2.518 -3.153 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.190 3.692 -2.947 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.813 4.142 -1.960 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.630 5.046 -3.915 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.871 4.447 -4.998 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.770 6.483 -4.695 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.341 5.864 -3.220 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -2.911 6.778 -3.261 1.00 15.47 H new ATOM 439 N ALA A 28 -2.205 -0.021 -7.332 1.00 6.61 N ATOM 440 CA ALA A 28 -2.629 -0.816 -8.510 1.00 7.74 C ATOM 441 C ALA A 28 -2.426 -2.315 -8.469 1.00 9.17 C ATOM 442 O ALA A 28 -3.171 -3.120 -8.997 1.00 11.45 O ATOM 443 CB ALA A 28 -1.933 -0.223 -9.801 1.00 7.68 C ATOM 0 H ALA A 28 -1.483 0.675 -7.520 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.714 -0.715 -8.517 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.237 -0.799 -10.675 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.232 0.817 -9.930 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.850 -0.278 -9.688 1.00 7.68 H new ATOM 449 N LYS A 29 -1.378 -2.694 -7.700 1.00 8.96 N ATOM 450 CA LYS A 29 -1.058 -4.050 -7.303 1.00 7.90 C ATOM 451 C LYS A 29 -2.009 -4.673 -6.272 1.00 6.92 C ATOM 452 O LYS A 29 -2.352 -5.909 -6.398 1.00 6.87 O ATOM 453 CB LYS A 29 0.364 -4.167 -6.763 1.00 10.28 C ATOM 454 CG LYS A 29 1.389 -4.008 -7.845 1.00 14.94 C ATOM 455 CD LYS A 29 2.767 -4.293 -7.393 1.00 19.69 C ATOM 456 CE LYS A 29 3.782 -3.384 -8.052 1.00 22.63 C ATOM 457 NZ LYS A 29 4.041 -3.685 -9.503 1.00 24.98 N ATOM 0 H LYS A 29 -0.712 -2.015 -7.331 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.171 -4.610 -8.231 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.525 -3.409 -5.997 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.491 -5.137 -6.283 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.140 -4.674 -8.672 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.344 -2.990 -8.231 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.825 -4.176 -6.311 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.013 -5.331 -7.615 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.439 -2.353 -7.964 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.723 -3.455 -7.506 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.746 -3.018 -9.875 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.400 -4.657 -9.597 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.156 -3.589 -10.041 1.00 24.98 H new ATOM 471 N ILE A 30 -2.501 -3.909 -5.231 1.00 4.57 N ATOM 472 CA ILE A 30 -3.554 -4.326 -4.371 1.00 5.58 C ATOM 473 C ILE A 30 -4.844 -4.421 -5.136 1.00 7.26 C ATOM 474 O ILE A 30 -5.614 -5.355 -4.780 1.00 9.46 O ATOM 475 CB ILE A 30 -3.627 -3.416 -3.115 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.318 -3.625 -2.259 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.846 -3.718 -2.195 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.207 -2.514 -1.163 1.00 2.00 C ATOM 0 H ILE A 30 -2.138 -2.983 -5.006 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.351 -5.329 -3.996 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.732 -2.394 -3.479 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.335 -4.609 -1.790 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.442 -3.596 -2.907 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.831 -3.044 -1.339 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.770 -3.573 -2.755 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.792 -4.749 -1.846 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.300 -2.669 -0.579 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.169 -1.535 -1.640 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.075 -2.564 -0.505 1.00 2.00 H new ATOM 490 N GLN A 31 -5.062 -3.565 -6.159 1.00 7.06 N ATOM 491 CA GLN A 31 -6.220 -3.654 -7.003 1.00 8.67 C ATOM 492 C GLN A 31 -6.413 -4.990 -7.733 1.00 10.90 C ATOM 493 O GLN A 31 -7.483 -5.632 -7.720 1.00 9.63 O ATOM 494 CB GLN A 31 -6.302 -2.605 -8.198 1.00 9.12 C ATOM 495 CG GLN A 31 -7.643 -2.612 -9.011 1.00 10.76 C ATOM 496 CD GLN A 31 -7.565 -1.526 -10.137 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.088 -0.406 -10.035 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.969 -1.924 -11.294 1.00 14.76 N ATOM 0 H GLN A 31 -4.428 -2.804 -6.402 1.00 7.06 H new ATOM 0 HA GLN A 31 -6.975 -3.474 -6.237 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.149 -1.605 -7.792 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.479 -2.799 -8.886 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.812 -3.596 -9.449 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.485 -2.408 -8.349 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.545 -2.849 -11.357 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.947 -1.297 -12.098 1.00 14.76 H new ATOM 507 N ASP A 32 -5.335 -5.562 -8.298 1.00 10.93 N ATOM 508 CA ASP A 32 -5.345 -6.921 -8.719 1.00 14.01 C ATOM 509 C ASP A 32 -5.636 -8.024 -7.690 1.00 14.04 C ATOM 510 O ASP A 32 -6.379 -9.009 -7.932 1.00 13.39 O ATOM 511 CB ASP A 32 -4.076 -7.350 -9.468 1.00 18.01 C ATOM 512 CG ASP A 32 -3.953 -6.630 -10.819 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.766 -6.703 -11.792 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.833 -6.031 -10.924 1.00 26.29 O ATOM 0 H ASP A 32 -4.453 -5.076 -8.462 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.219 -6.864 -9.367 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.200 -7.133 -8.857 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.093 -8.428 -9.629 1.00 18.01 H new ATOM 519 N LYS A 33 -5.095 -7.948 -6.434 1.00 14.22 N ATOM 520 CA LYS A 33 -5.286 -8.931 -5.358 1.00 14.00 C ATOM 521 C LYS A 33 -6.611 -8.808 -4.610 1.00 12.37 C ATOM 522 O LYS A 33 -7.269 -9.770 -4.241 1.00 12.17 O ATOM 523 CB LYS A 33 -4.159 -8.709 -4.366 1.00 18.62 C ATOM 524 CG LYS A 33 -2.759 -8.946 -4.928 1.00 24.00 C ATOM 525 CD LYS A 33 -2.099 -10.198 -4.553 1.00 27.61 C ATOM 526 CE LYS A 33 -0.709 -10.412 -5.130 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.007 -11.629 -4.632 1.00 30.06 N ATOM 0 H LYS A 33 -4.498 -7.171 -6.151 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.291 -9.921 -5.813 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.218 -7.687 -3.993 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.310 -9.369 -3.512 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.819 -8.906 -6.016 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.122 -8.119 -4.613 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.031 -10.239 -3.466 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.733 -11.028 -4.864 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.787 -10.473 -6.216 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.098 -9.538 -4.903 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.502 -12.082 -5.418 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.670 -11.360 -3.890 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.703 -12.295 -4.240 1.00 30.06 H new ATOM 541 N GLU A 34 -7.034 -7.574 -4.203 1.00 10.11 N ATOM 542 CA GLU A 34 -8.195 -7.422 -3.389 1.00 10.07 C ATOM 543 C GLU A 34 -9.398 -6.883 -4.120 1.00 9.32 C ATOM 544 O GLU A 34 -10.518 -6.987 -3.647 1.00 11.61 O ATOM 545 CB GLU A 34 -7.980 -6.431 -2.192 1.00 14.77 C ATOM 546 CG GLU A 34 -6.933 -6.848 -1.129 1.00 18.75 C ATOM 547 CD GLU A 34 -7.426 -7.883 -0.092 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.463 -9.118 -0.381 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.830 -7.347 0.909 1.00 21.95 O ATOM 0 H GLU A 34 -6.566 -6.700 -4.443 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.372 -8.443 -3.050 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.686 -5.463 -2.599 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.937 -6.289 -1.691 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.062 -7.257 -1.641 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.602 -5.955 -0.599 1.00 18.75 H new ATOM 556 N GLY A 35 -9.264 -6.360 -5.372 1.00 7.22 N ATOM 557 CA GLY A 35 -10.372 -5.830 -6.162 1.00 6.29 C ATOM 558 C GLY A 35 -10.663 -4.426 -5.919 1.00 6.93 C ATOM 559 O GLY A 35 -11.669 -3.906 -6.396 1.00 7.41 O ATOM 0 H GLY A 35 -8.365 -6.302 -5.851 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.145 -5.964 -7.220 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.266 -6.416 -5.951 1.00 6.29 H new ATOM 563 N ILE A 36 -9.796 -3.711 -5.159 1.00 5.86 N ATOM 564 CA ILE A 36 -10.182 -2.311 -4.737 1.00 6.07 C ATOM 565 C ILE A 36 -9.575 -1.255 -5.705 1.00 6.36 C ATOM 566 O ILE A 36 -8.349 -1.277 -5.841 1.00 6.18 O ATOM 567 CB ILE A 36 -9.726 -1.931 -3.339 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.115 -3.059 -2.392 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.300 -0.620 -2.873 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.623 -2.972 -0.941 1.00 9.49 C ATOM 0 H ILE A 36 -8.885 -4.036 -4.837 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.272 -2.315 -4.759 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.645 -1.793 -3.351 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.203 -3.122 -2.374 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.748 -3.994 -2.815 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.939 -0.401 -1.868 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.989 0.175 -3.551 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.388 -0.683 -2.862 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.975 -3.841 -0.385 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.533 -2.949 -0.927 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.011 -2.064 -0.479 1.00 9.49 H new ATOM 582 N PRO A 37 -10.297 -0.316 -6.362 1.00 8.65 N ATOM 583 CA PRO A 37 -9.695 0.874 -6.962 1.00 9.18 C ATOM 584 C PRO A 37 -8.695 1.699 -6.178 1.00 9.85 C ATOM 585 O PRO A 37 -9.041 2.056 -5.075 1.00 8.51 O ATOM 586 CB PRO A 37 -10.838 1.768 -7.346 1.00 11.42 C ATOM 587 CG PRO A 37 -11.916 0.765 -7.639 1.00 9.27 C ATOM 588 CD PRO A 37 -11.723 -0.315 -6.577 1.00 8.33 C ATOM 0 HA PRO A 37 -9.078 0.481 -7.770 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.117 2.447 -6.540 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.604 2.384 -8.214 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.907 1.215 -7.574 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -11.817 0.357 -8.645 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.268 -0.082 -5.662 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.079 -1.286 -6.921 1.00 8.33 H new ATOM 596 N PRO A 38 -7.544 2.080 -6.675 1.00 8.71 N ATOM 597 CA PRO A 38 -6.518 2.820 -5.988 1.00 9.08 C ATOM 598 C PRO A 38 -6.883 3.912 -5.078 1.00 9.28 C ATOM 599 O PRO A 38 -6.387 4.019 -4.001 1.00 6.50 O ATOM 600 CB PRO A 38 -5.501 3.173 -7.090 1.00 10.31 C ATOM 601 CG PRO A 38 -5.484 1.882 -7.933 1.00 10.81 C ATOM 602 CD PRO A 38 -7.007 1.555 -7.943 1.00 12.00 C ATOM 0 HA PRO A 38 -6.104 2.189 -5.201 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.815 4.038 -7.674 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.518 3.406 -6.680 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.084 2.042 -8.934 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.890 1.091 -7.475 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.500 2.019 -8.797 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.175 0.481 -8.023 1.00 12.00 H new ATOM 610 N ASP A 39 -7.769 4.867 -5.458 1.00 11.20 N ATOM 611 CA ASP A 39 -8.121 5.982 -4.632 1.00 14.96 C ATOM 612 C ASP A 39 -9.159 5.681 -3.512 1.00 13.99 C ATOM 613 O ASP A 39 -9.316 6.449 -2.547 1.00 13.75 O ATOM 614 CB ASP A 39 -8.746 7.071 -5.570 1.00 24.16 C ATOM 615 CG ASP A 39 -7.732 7.518 -6.607 1.00 31.06 C ATOM 616 OD1 ASP A 39 -6.972 8.453 -6.259 1.00 35.55 O ATOM 617 OD2 ASP A 39 -7.696 7.024 -7.744 1.00 34.22 O ATOM 0 H ASP A 39 -8.247 4.858 -6.359 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.207 6.291 -4.124 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.630 6.670 -6.065 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.072 7.926 -4.978 1.00 24.16 H new ATOM 622 N GLN A 40 -9.753 4.467 -3.598 1.00 11.60 N ATOM 623 CA GLN A 40 -10.683 3.932 -2.567 1.00 10.76 C ATOM 624 C GLN A 40 -9.786 3.109 -1.539 1.00 8.01 C ATOM 625 O GLN A 40 -10.345 2.671 -0.522 1.00 8.96 O ATOM 626 CB GLN A 40 -11.699 2.907 -3.200 1.00 11.14 C ATOM 627 CG GLN A 40 -12.869 2.661 -2.281 1.00 14.85 C ATOM 628 CD GLN A 40 -13.897 1.764 -3.000 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.673 1.373 -4.140 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.994 1.504 -2.300 1.00 18.16 N ATOM 0 H GLN A 40 -9.604 3.830 -4.381 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.235 4.753 -2.110 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.058 3.290 -4.155 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.190 1.965 -3.405 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.531 2.183 -1.362 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.329 3.607 -1.997 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.095 1.873 -1.354 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.736 0.935 -2.708 1.00 18.16 H new ATOM 639 N GLN A 41 -8.478 2.906 -1.824 1.00 6.52 N ATOM 640 CA GLN A 41 -7.508 2.306 -0.903 1.00 3.87 C ATOM 641 C GLN A 41 -6.893 3.423 -0.122 1.00 4.79 C ATOM 642 O GLN A 41 -6.746 4.554 -0.543 1.00 6.34 O ATOM 643 CB GLN A 41 -6.366 1.563 -1.605 1.00 4.20 C ATOM 644 CG GLN A 41 -6.880 0.371 -2.452 1.00 3.20 C ATOM 645 CD GLN A 41 -5.636 -0.254 -3.149 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.549 -0.368 -2.548 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.784 -0.595 -4.436 1.00 7.13 N ATOM 0 H GLN A 41 -8.068 3.163 -2.722 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.044 1.579 -0.292 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.824 2.257 -2.248 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.659 1.199 -0.860 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.380 -0.364 -1.822 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.609 0.707 -3.190 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.690 -0.486 -4.891 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -4.990 -0.963 -4.961 1.00 7.13 H new ATOM 656 N ARG A 42 -6.561 3.168 1.166 1.00 5.73 N ATOM 657 CA ARG A 42 -5.723 4.041 2.038 1.00 6.97 C ATOM 658 C ARG A 42 -4.570 3.283 2.536 1.00 7.15 C ATOM 659 O ARG A 42 -4.762 2.237 3.146 1.00 7.33 O ATOM 660 CB ARG A 42 -6.448 4.732 3.167 1.00 13.23 C ATOM 661 CG ARG A 42 -7.662 5.567 2.631 1.00 21.27 C ATOM 662 CD ARG A 42 -7.992 6.894 3.447 1.00 26.14 C ATOM 663 NE ARG A 42 -9.005 7.672 2.676 1.00 32.26 N ATOM 664 CZ ARG A 42 -10.027 8.257 3.271 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.509 7.927 4.472 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.694 9.253 2.723 1.00 36.39 N ATOM 0 H ARG A 42 -6.876 2.325 1.646 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.397 4.861 1.398 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.801 3.991 3.884 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.758 5.387 3.699 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -7.465 5.838 1.594 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.547 4.931 2.632 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.375 6.647 4.437 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.088 7.486 3.593 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.905 7.754 1.664 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -10.081 7.168 5.003 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -11.305 8.434 4.859 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.426 9.601 1.802 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.478 9.676 3.219 1.00 36.39 H new ATOM 680 N LEU A 43 -3.322 3.755 2.389 1.00 4.65 N ATOM 681 CA LEU A 43 -2.239 2.911 2.695 1.00 3.51 C ATOM 682 C LEU A 43 -1.393 3.450 3.745 1.00 5.56 C ATOM 683 O LEU A 43 -1.277 4.650 3.936 1.00 4.19 O ATOM 684 CB LEU A 43 -1.448 2.679 1.434 1.00 3.74 C ATOM 685 CG LEU A 43 -0.441 1.481 1.419 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.220 0.111 1.429 1.00 9.55 C ATOM 687 CD2 LEU A 43 0.446 1.655 0.167 1.00 6.41 C ATOM 0 H LEU A 43 -3.078 4.692 2.068 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.629 1.968 3.078 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -2.154 2.534 0.617 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.890 3.589 1.215 1.00 3.74 H new ATOM 0 HG LEU A 43 0.189 1.471 2.308 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.507 -0.713 1.418 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.834 0.048 2.327 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -1.859 0.049 0.548 1.00 9.55 H new ATOM 0 HD21 LEU A 43 1.166 0.839 0.115 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.179 1.645 -0.726 1.00 6.41 H new ATOM 0 HD23 LEU A 43 0.978 2.605 0.227 1.00 6.41 H new ATOM 699 N ILE A 44 -0.807 2.581 4.491 1.00 4.58 N ATOM 700 CA ILE A 44 -0.126 2.931 5.736 1.00 5.55 C ATOM 701 C ILE A 44 1.211 2.272 5.946 1.00 5.46 C ATOM 702 O ILE A 44 1.325 1.080 5.590 1.00 6.04 O ATOM 703 CB ILE A 44 -1.023 2.623 6.954 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.331 3.454 6.952 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.283 2.695 8.289 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.240 3.473 8.212 1.00 13.90 C ATOM 0 H ILE A 44 -0.774 1.586 4.270 1.00 4.58 H new ATOM 0 HA ILE A 44 0.068 4.000 5.642 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.318 1.580 6.843 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.059 4.486 6.733 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.939 3.101 6.119 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.974 2.468 9.101 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.532 1.971 8.293 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.122 3.698 8.427 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.107 4.106 8.025 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.572 2.459 8.436 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.679 3.867 9.059 1.00 13.90 H new ATOM 718 N PHE A 45 2.190 2.957 6.578 1.00 6.75 N ATOM 719 CA PHE A 45 3.397 2.277 7.139 1.00 4.70 C ATOM 720 C PHE A 45 3.815 3.204 8.232 1.00 6.34 C ATOM 721 O PHE A 45 3.515 4.407 8.195 1.00 5.45 O ATOM 722 CB PHE A 45 4.480 2.091 6.101 1.00 5.51 C ATOM 723 CG PHE A 45 5.800 1.446 6.523 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.857 0.068 6.889 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.033 2.197 6.555 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.071 -0.504 7.284 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.259 1.557 6.848 1.00 6.64 C ATOM 728 CZ PHE A 45 8.283 0.234 7.298 1.00 6.84 C ATOM 0 H PHE A 45 2.177 3.968 6.715 1.00 6.75 H new ATOM 0 HA PHE A 45 3.196 1.265 7.490 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.063 1.491 5.292 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.710 3.072 5.684 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.961 -0.535 6.861 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.018 3.258 6.353 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.086 -1.540 7.588 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.187 2.096 6.723 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.201 -0.215 7.648 1.00 6.84 H new ATOM 738 N ALA A 46 4.501 2.670 9.254 1.00 6.53 N ATOM 739 CA ALA A 46 4.980 3.370 10.451 1.00 7.15 C ATOM 740 C ALA A 46 3.895 4.125 11.216 1.00 9.00 C ATOM 741 O ALA A 46 4.155 5.148 11.925 1.00 11.15 O ATOM 742 CB ALA A 46 6.146 4.366 10.057 1.00 8.99 C ATOM 0 H ALA A 46 4.750 1.681 9.266 1.00 6.53 H new ATOM 0 HA ALA A 46 5.340 2.595 11.127 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.499 4.884 10.949 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.969 3.806 9.613 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.774 5.095 9.337 1.00 8.99 H new ATOM 748 N GLY A 47 2.693 3.642 11.176 1.00 9.35 N ATOM 749 CA GLY A 47 1.501 4.295 11.852 1.00 11.68 C ATOM 750 C GLY A 47 0.821 5.422 11.188 1.00 11.14 C ATOM 751 O GLY A 47 0.049 6.040 11.876 1.00 13.93 O ATOM 0 H GLY A 47 2.458 2.780 10.683 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.756 3.518 12.023 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.830 4.642 12.831 1.00 11.68 H new ATOM 755 N LYS A 48 1.115 5.705 9.895 1.00 10.47 N ATOM 756 CA LYS A 48 0.603 6.923 9.251 1.00 8.82 C ATOM 757 C LYS A 48 0.354 6.707 7.798 1.00 7.68 C ATOM 758 O LYS A 48 0.809 5.698 7.235 1.00 6.47 O ATOM 759 CB LYS A 48 1.575 8.098 9.555 1.00 9.74 C ATOM 760 CG LYS A 48 3.061 7.919 9.276 1.00 14.14 C ATOM 761 CD LYS A 48 3.516 7.884 7.822 1.00 16.32 C ATOM 762 CE LYS A 48 5.046 7.945 7.476 1.00 20.04 C ATOM 763 NZ LYS A 48 5.716 9.216 7.868 1.00 23.92 N ATOM 0 H LYS A 48 1.692 5.116 9.295 1.00 10.47 H new ATOM 0 HA LYS A 48 -0.371 7.186 9.664 1.00 8.82 H new ATOM 0 HB2 LYS A 48 1.235 8.962 8.984 1.00 9.74 H new ATOM 0 HB3 LYS A 48 1.466 8.350 10.610 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.594 8.729 9.774 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.380 6.990 9.748 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.120 6.969 7.381 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.035 8.718 7.312 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.551 7.115 7.970 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.169 7.800 6.403 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.721 9.174 7.605 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.263 10.013 7.377 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.633 9.350 8.896 1.00 23.92 H new ATOM 777 N GLN A 49 -0.403 7.553 7.136 1.00 8.89 N ATOM 778 CA GLN A 49 -0.777 7.312 5.745 1.00 7.18 C ATOM 779 C GLN A 49 0.260 7.814 4.743 1.00 8.23 C ATOM 780 O GLN A 49 1.035 8.709 5.034 1.00 9.70 O ATOM 781 CB GLN A 49 -2.194 8.019 5.373 1.00 11.67 C ATOM 782 CG GLN A 49 -3.228 7.572 6.374 1.00 15.82 C ATOM 783 CD GLN A 49 -4.675 7.836 5.919 1.00 20.21 C ATOM 784 OE1 GLN A 49 -5.413 6.829 5.854 1.00 23.23 O ATOM 785 NE2 GLN A 49 -5.036 9.044 5.435 1.00 20.67 N ATOM 0 H GLN A 49 -0.776 8.416 7.531 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.852 6.227 5.666 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.093 9.104 5.392 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.501 7.745 4.364 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.103 6.506 6.562 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.053 8.085 7.320 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.398 9.836 5.512 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.947 9.165 4.992 1.00 20.67 H new ATOM 794 N LEU A 50 0.413 7.110 3.595 1.00 6.51 N ATOM 795 CA LEU A 50 1.530 7.272 2.707 1.00 7.41 C ATOM 796 C LEU A 50 1.238 8.085 1.518 1.00 8.27 C ATOM 797 O LEU A 50 0.090 8.299 1.070 1.00 8.34 O ATOM 798 CB LEU A 50 2.240 5.986 2.166 1.00 7.13 C ATOM 799 CG LEU A 50 2.500 4.901 3.241 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.102 3.655 2.576 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.455 5.374 4.404 1.00 9.11 C ATOM 0 H LEU A 50 -0.259 6.411 3.279 1.00 6.51 H new ATOM 0 HA LEU A 50 2.208 7.766 3.403 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.630 5.555 1.372 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.191 6.272 1.718 1.00 7.13 H new ATOM 0 HG LEU A 50 1.534 4.681 3.695 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.285 2.892 3.332 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.407 3.268 1.831 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.042 3.919 2.092 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.590 4.561 5.118 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.422 5.656 3.988 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.014 6.232 4.911 1.00 9.11 H new ATOM 813 N GLU A 51 2.282 8.608 0.910 1.00 9.43 N ATOM 814 CA GLU A 51 2.250 9.541 -0.249 1.00 11.90 C ATOM 815 C GLU A 51 2.361 8.773 -1.540 1.00 11.49 C ATOM 816 O GLU A 51 2.983 7.719 -1.653 1.00 9.88 O ATOM 817 CB GLU A 51 3.397 10.512 -0.268 1.00 16.56 C ATOM 818 CG GLU A 51 3.639 11.490 0.934 1.00 26.06 C ATOM 819 CD GLU A 51 4.938 12.219 0.790 1.00 29.86 C ATOM 820 OE1 GLU A 51 5.680 12.122 -0.274 1.00 33.44 O ATOM 821 OE2 GLU A 51 5.307 12.896 1.806 1.00 32.13 O ATOM 0 H GLU A 51 3.234 8.397 1.209 1.00 9.43 H new ATOM 0 HA GLU A 51 1.308 10.080 -0.149 1.00 11.90 H new ATOM 0 HB2 GLU A 51 4.309 9.929 -0.395 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.283 11.125 -1.162 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.821 12.208 0.991 1.00 26.06 H new ATOM 0 HG3 GLU A 51 3.636 10.929 1.868 1.00 26.06 H new ATOM 828 N ASP A 52 1.575 9.107 -2.521 1.00 12.71 N ATOM 829 CA ASP A 52 1.353 8.365 -3.729 1.00 16.56 C ATOM 830 C ASP A 52 2.544 8.283 -4.648 1.00 15.83 C ATOM 831 O ASP A 52 2.912 7.226 -5.112 1.00 17.21 O ATOM 832 CB ASP A 52 0.121 8.961 -4.438 1.00 21.05 C ATOM 833 CG ASP A 52 -1.146 8.773 -3.601 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.379 7.581 -3.225 1.00 25.82 O ATOM 835 OD2 ASP A 52 -1.877 9.729 -3.350 1.00 28.37 O ATOM 0 H ASP A 52 1.031 9.970 -2.496 1.00 12.71 H new ATOM 0 HA ASP A 52 1.175 7.327 -3.450 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.283 10.023 -4.623 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.008 8.484 -5.410 1.00 21.05 H new ATOM 840 N GLY A 53 3.254 9.416 -4.857 1.00 15.00 N ATOM 841 CA GLY A 53 4.410 9.566 -5.722 1.00 11.77 C ATOM 842 C GLY A 53 5.704 9.185 -5.058 1.00 11.10 C ATOM 843 O GLY A 53 6.779 9.407 -5.561 1.00 11.25 O ATOM 0 H GLY A 53 3.008 10.290 -4.392 1.00 15.00 H new ATOM 0 HA2 GLY A 53 4.272 8.951 -6.611 1.00 11.77 H new ATOM 0 HA3 GLY A 53 4.473 10.601 -6.057 1.00 11.77 H new ATOM 847 N ARG A 54 5.617 8.782 -3.800 1.00 8.53 N ATOM 848 CA ARG A 54 6.773 8.452 -3.034 1.00 9.05 C ATOM 849 C ARG A 54 7.164 6.963 -3.280 1.00 8.96 C ATOM 850 O ARG A 54 6.323 6.103 -3.522 1.00 11.60 O ATOM 851 CB ARG A 54 6.567 8.697 -1.538 1.00 7.97 C ATOM 852 CG ARG A 54 7.791 8.806 -0.618 1.00 9.62 C ATOM 853 CD ARG A 54 8.622 10.051 -0.933 1.00 12.20 C ATOM 854 NE ARG A 54 8.175 11.078 0.082 1.00 18.23 N ATOM 855 CZ ARG A 54 8.485 11.042 1.397 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.529 10.340 1.912 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.693 11.685 2.194 1.00 23.38 N ATOM 0 H ARG A 54 4.736 8.680 -3.296 1.00 8.53 H new ATOM 0 HA ARG A 54 7.580 9.107 -3.362 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.995 9.619 -1.433 1.00 7.97 H new ATOM 0 HB3 ARG A 54 5.942 7.889 -1.157 1.00 7.97 H new ATOM 0 HG2 ARG A 54 7.464 8.839 0.421 1.00 9.62 H new ATOM 0 HG3 ARG A 54 8.411 7.916 -0.729 1.00 9.62 H new ATOM 0 HD2 ARG A 54 9.689 9.847 -0.846 1.00 12.20 H new ATOM 0 HD3 ARG A 54 8.445 10.398 -1.951 1.00 12.20 H new ATOM 0 HE ARG A 54 7.599 11.852 -0.249 1.00 18.23 H new ATOM 0 HH11 ARG A 54 10.133 9.798 1.294 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.708 10.355 2.916 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.886 12.183 1.819 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.876 11.694 3.197 1.00 23.38 H new ATOM 871 N THR A 55 8.483 6.612 -3.251 1.00 9.05 N ATOM 872 CA THR A 55 9.019 5.278 -3.452 1.00 9.03 C ATOM 873 C THR A 55 9.074 4.455 -2.192 1.00 8.15 C ATOM 874 O THR A 55 9.119 4.874 -1.014 1.00 5.91 O ATOM 875 CB THR A 55 10.358 5.166 -4.144 1.00 11.15 C ATOM 876 OG1 THR A 55 11.449 5.853 -3.500 1.00 11.95 O ATOM 877 CG2 THR A 55 10.180 5.645 -5.608 1.00 11.71 C ATOM 0 H THR A 55 9.215 7.300 -3.077 1.00 9.05 H new ATOM 0 HA THR A 55 8.278 4.878 -4.145 1.00 9.03 H new ATOM 0 HB THR A 55 10.655 4.118 -4.096 1.00 11.15 H new ATOM 0 HG1 THR A 55 12.224 5.256 -3.445 1.00 11.95 H new ATOM 0 HG21 THR A 55 11.133 5.575 -6.132 1.00 11.71 H new ATOM 0 HG22 THR A 55 9.443 5.017 -6.109 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.839 6.680 -5.613 1.00 11.71 H new ATOM 885 N LEU A 56 9.179 3.125 -2.388 1.00 6.91 N ATOM 886 CA LEU A 56 9.400 2.152 -1.351 1.00 8.29 C ATOM 887 C LEU A 56 10.811 2.241 -0.792 1.00 8.05 C ATOM 888 O LEU A 56 11.018 2.331 0.425 1.00 10.17 O ATOM 889 CB LEU A 56 9.266 0.721 -1.902 1.00 6.60 C ATOM 890 CG LEU A 56 7.877 0.359 -2.419 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.838 -1.067 -3.009 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.895 0.280 -1.233 1.00 8.64 C ATOM 0 H LEU A 56 9.107 2.705 -3.315 1.00 6.91 H new ATOM 0 HA LEU A 56 8.657 2.363 -0.582 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.984 0.590 -2.711 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.540 0.017 -1.116 1.00 6.60 H new ATOM 0 HG LEU A 56 7.623 1.115 -3.162 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.832 -1.286 -3.366 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.541 -1.136 -3.839 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.114 -1.787 -2.239 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.902 0.021 -1.600 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.233 -0.483 -0.531 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.856 1.245 -0.728 1.00 8.64 H new ATOM 904 N SER A 57 11.804 2.443 -1.685 1.00 8.92 N ATOM 905 CA SER A 57 13.165 2.804 -1.190 1.00 9.00 C ATOM 906 C SER A 57 13.298 4.004 -0.287 1.00 9.44 C ATOM 907 O SER A 57 13.982 3.932 0.736 1.00 10.91 O ATOM 908 CB SER A 57 14.190 2.998 -2.307 1.00 10.32 C ATOM 909 OG SER A 57 13.785 4.041 -3.235 1.00 13.59 O ATOM 0 H SER A 57 11.708 2.370 -2.698 1.00 8.92 H new ATOM 0 HA SER A 57 13.364 1.918 -0.587 1.00 9.00 H new ATOM 0 HB2 SER A 57 15.157 3.253 -1.873 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.320 2.061 -2.848 1.00 10.32 H new ATOM 0 HG SER A 57 14.464 4.138 -3.935 1.00 13.59 H new ATOM 915 N ASP A 58 12.653 5.129 -0.658 1.00 9.11 N ATOM 916 CA ASP A 58 12.761 6.334 0.219 1.00 7.91 C ATOM 917 C ASP A 58 12.111 6.180 1.583 1.00 9.12 C ATOM 918 O ASP A 58 12.529 6.779 2.566 1.00 8.61 O ATOM 919 CB ASP A 58 12.026 7.437 -0.629 1.00 8.41 C ATOM 920 CG ASP A 58 12.388 8.833 -0.139 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.677 9.420 0.783 1.00 10.05 O ATOM 922 OD2 ASP A 58 13.338 9.433 -0.705 1.00 11.70 O ATOM 0 H ASP A 58 12.086 5.238 -1.499 1.00 9.11 H new ATOM 0 HA ASP A 58 13.800 6.556 0.464 1.00 7.91 H new ATOM 0 HB2 ASP A 58 12.298 7.334 -1.680 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.948 7.293 -0.563 1.00 8.41 H new ATOM 927 N TYR A 59 11.089 5.298 1.748 1.00 7.97 N ATOM 928 CA TYR A 59 10.540 5.097 3.056 1.00 8.45 C ATOM 929 C TYR A 59 11.289 4.058 3.889 1.00 10.98 C ATOM 930 O TYR A 59 10.905 3.703 4.990 1.00 12.95 O ATOM 931 CB TYR A 59 9.050 4.609 3.029 1.00 7.94 C ATOM 932 CG TYR A 59 8.127 5.752 2.869 1.00 6.91 C ATOM 933 CD1 TYR A 59 8.086 6.861 3.755 1.00 4.59 C ATOM 934 CD2 TYR A 59 7.108 5.624 1.862 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.987 7.772 3.657 1.00 5.39 C ATOM 936 CE2 TYR A 59 6.116 6.529 1.737 1.00 6.52 C ATOM 937 CZ TYR A 59 6.009 7.549 2.626 1.00 6.76 C ATOM 938 OH TYR A 59 4.927 8.368 2.400 1.00 7.63 O ATOM 0 H TYR A 59 10.662 4.748 1.003 1.00 7.97 H new ATOM 0 HA TYR A 59 10.629 6.087 3.504 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.908 3.904 2.210 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.820 4.076 3.952 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.866 7.013 4.486 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.138 4.781 1.188 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.894 8.605 4.339 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.406 6.442 0.928 1.00 6.52 H new ATOM 0 HH TYR A 59 5.120 8.965 1.648 1.00 7.63 H new ATOM 948 N ASN A 60 12.294 3.459 3.299 1.00 12.38 N ATOM 949 CA ASN A 60 12.904 2.322 4.038 1.00 13.94 C ATOM 950 C ASN A 60 11.997 1.035 4.197 1.00 14.16 C ATOM 951 O ASN A 60 12.011 0.349 5.267 1.00 14.26 O ATOM 952 CB ASN A 60 13.849 2.681 5.220 1.00 19.23 C ATOM 953 CG ASN A 60 14.908 1.628 5.443 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.449 1.075 4.544 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.244 1.283 6.746 1.00 24.09 N ATOM 0 H ASN A 60 12.697 3.692 2.391 1.00 12.38 H new ATOM 0 HA ASN A 60 13.644 1.963 3.322 1.00 13.94 H new ATOM 0 HB2 ASN A 60 14.328 3.640 5.022 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.261 2.801 6.130 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.947 0.564 6.918 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.788 1.749 7.531 1.00 24.09 H new ATOM 962 N ILE A 61 11.280 0.637 3.161 1.00 11.08 N ATOM 963 CA ILE A 61 10.413 -0.513 3.189 1.00 11.78 C ATOM 964 C ILE A 61 11.184 -1.650 2.548 1.00 13.74 C ATOM 965 O ILE A 61 11.504 -1.588 1.343 1.00 14.60 O ATOM 966 CB ILE A 61 9.176 -0.253 2.415 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.283 0.752 3.155 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.409 -1.622 2.173 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.172 1.414 2.292 1.00 11.42 C ATOM 0 H ILE A 61 11.289 1.118 2.262 1.00 11.08 H new ATOM 0 HA ILE A 61 10.120 -0.750 4.212 1.00 11.78 H new ATOM 0 HB ILE A 61 9.437 0.181 1.450 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.812 0.244 3.997 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.915 1.538 3.570 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.499 -1.433 1.604 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.050 -2.305 1.616 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.151 -2.069 3.133 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.597 2.106 2.907 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.629 1.957 1.465 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.510 0.643 1.898 1.00 11.42 H new ATOM 981 N GLN A 62 11.547 -2.652 3.369 1.00 13.97 N ATOM 982 CA GLN A 62 12.485 -3.660 3.059 1.00 15.52 C ATOM 983 C GLN A 62 11.875 -5.024 2.741 1.00 13.94 C ATOM 984 O GLN A 62 10.717 -5.256 3.040 1.00 12.15 O ATOM 985 CB GLN A 62 13.394 -3.805 4.253 1.00 19.53 C ATOM 986 CG GLN A 62 14.348 -2.606 4.542 1.00 26.38 C ATOM 987 CD GLN A 62 15.491 -2.584 3.656 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.028 -3.576 3.184 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.958 -1.371 3.379 1.00 32.71 N ATOM 0 H GLN A 62 11.155 -2.754 4.305 1.00 13.97 H new ATOM 0 HA GLN A 62 13.005 -3.350 2.153 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.776 -3.972 5.135 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.001 -4.700 4.115 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.795 -1.672 4.440 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.693 -2.661 5.574 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.506 -0.547 3.776 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.769 -1.264 2.770 1.00 32.71 H new ATOM 998 N LYS A 63 12.546 -5.981 2.070 1.00 11.73 N ATOM 999 CA LYS A 63 11.978 -7.289 1.886 1.00 11.97 C ATOM 1000 C LYS A 63 11.454 -7.991 3.150 1.00 10.41 C ATOM 1001 O LYS A 63 12.083 -8.084 4.244 1.00 9.59 O ATOM 1002 CB LYS A 63 12.986 -8.166 1.144 1.00 13.73 C ATOM 1003 CG LYS A 63 14.299 -8.544 1.877 1.00 16.98 C ATOM 1004 CD LYS A 63 15.302 -9.273 0.974 1.00 20.19 C ATOM 1005 CE LYS A 63 15.692 -8.603 -0.373 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.084 -7.200 -0.168 1.00 25.97 N ATOM 0 H LYS A 63 13.471 -5.855 1.658 1.00 11.73 H new ATOM 0 HA LYS A 63 11.073 -7.136 1.298 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.482 -9.091 0.864 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.255 -7.656 0.219 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.763 -7.639 2.269 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.062 -9.177 2.732 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.216 -9.428 1.547 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.895 -10.259 0.751 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.515 -9.151 -0.832 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.851 -8.652 -1.065 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.372 -6.784 -1.076 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.278 -6.667 0.217 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.879 -7.156 0.501 1.00 25.97 H new ATOM 1020 N GLU A 64 10.173 -8.468 3.014 1.00 10.04 N ATOM 1021 CA GLU A 64 9.360 -9.155 3.986 1.00 10.94 C ATOM 1022 C GLU A 64 8.891 -8.263 5.083 1.00 9.74 C ATOM 1023 O GLU A 64 8.114 -8.674 5.953 1.00 9.42 O ATOM 1024 CB GLU A 64 10.054 -10.428 4.638 1.00 18.31 C ATOM 1025 CG GLU A 64 10.679 -11.386 3.512 1.00 24.16 C ATOM 1026 CD GLU A 64 10.979 -12.773 4.040 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.578 -12.881 5.133 1.00 31.72 O ATOM 1028 OE2 GLU A 64 10.688 -13.832 3.392 1.00 32.61 O ATOM 0 H GLU A 64 9.672 -8.354 2.133 1.00 10.04 H new ATOM 0 HA GLU A 64 8.507 -9.496 3.399 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.839 -10.107 5.323 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.323 -10.983 5.227 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.985 -11.461 2.675 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.596 -10.940 3.127 1.00 24.16 H new ATOM 1035 N SER A 65 9.167 -6.999 4.956 1.00 6.85 N ATOM 1036 CA SER A 65 8.492 -5.980 5.757 1.00 6.90 C ATOM 1037 C SER A 65 7.044 -5.688 5.410 1.00 4.72 C ATOM 1038 O SER A 65 6.609 -5.987 4.283 1.00 3.91 O ATOM 1039 CB SER A 65 9.287 -4.630 5.678 1.00 7.28 C ATOM 1040 OG SER A 65 8.750 -3.664 6.600 1.00 10.56 O ATOM 0 H SER A 65 9.859 -6.631 4.303 1.00 6.85 H new ATOM 0 HA SER A 65 8.475 -6.411 6.758 1.00 6.90 H new ATOM 0 HB2 SER A 65 10.338 -4.809 5.903 1.00 7.28 H new ATOM 0 HB3 SER A 65 9.241 -4.235 4.663 1.00 7.28 H new ATOM 0 HG SER A 65 9.261 -2.831 6.535 1.00 10.56 H new ATOM 1046 N THR A 66 6.237 -5.186 6.356 1.00 4.48 N ATOM 1047 CA THR A 66 4.777 -5.286 6.272 1.00 3.80 C ATOM 1048 C THR A 66 4.162 -3.878 6.285 1.00 4.60 C ATOM 1049 O THR A 66 4.436 -3.138 7.259 1.00 5.33 O ATOM 1050 CB THR A 66 4.216 -6.011 7.438 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.831 -7.316 7.370 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.704 -6.239 7.275 1.00 3.40 C ATOM 0 H THR A 66 6.575 -4.705 7.190 1.00 4.48 H new ATOM 0 HA THR A 66 4.542 -5.821 5.352 1.00 3.80 H new ATOM 0 HB THR A 66 4.392 -5.458 8.361 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.513 -7.867 8.115 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.321 -6.773 8.145 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.198 -5.277 7.187 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.520 -6.829 6.377 1.00 3.40 H new ATOM 1060 N LEU A 67 3.373 -3.525 5.284 1.00 4.17 N ATOM 1061 CA LEU A 67 2.563 -2.316 5.248 1.00 3.85 C ATOM 1062 C LEU A 67 1.140 -2.549 5.781 1.00 3.80 C ATOM 1063 O LEU A 67 0.666 -3.699 5.906 1.00 5.54 O ATOM 1064 CB LEU A 67 2.382 -1.731 3.812 1.00 7.18 C ATOM 1065 CG LEU A 67 3.608 -1.645 2.912 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.278 -1.287 1.433 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.696 -0.678 3.460 1.00 11.66 C ATOM 0 H LEU A 67 3.274 -4.093 4.442 1.00 4.17 H new ATOM 0 HA LEU A 67 3.119 -1.620 5.876 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.633 -2.334 3.298 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.970 -0.727 3.911 1.00 7.18 H new ATOM 0 HG LEU A 67 4.012 -2.657 2.921 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.201 -1.244 0.854 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.621 -2.048 1.012 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.781 -0.318 1.395 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.544 -0.659 2.776 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.279 0.325 3.549 1.00 11.66 H new ATOM 0 HD23 LEU A 67 5.028 -1.021 4.440 1.00 11.66 H new ATOM 1079 N HIS A 68 0.376 -1.488 6.155 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.004 -1.596 6.577 1.00 4.17 C ATOM 1081 C HIS A 68 -1.989 -0.987 5.581 1.00 5.32 C ATOM 1082 O HIS A 68 -1.650 -0.127 4.780 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.261 -1.129 8.025 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.898 -2.227 8.974 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.349 -2.618 9.289 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.746 -3.072 9.590 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.255 -3.642 10.132 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.023 -3.974 10.386 1.00 16.30 N ATOM 0 H HIS A 68 0.727 -0.530 6.164 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.200 -2.668 6.584 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.672 -0.237 8.241 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.309 -0.857 8.150 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.821 -3.058 9.487 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.106 -4.148 10.563 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.379 -4.702 11.005 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.205 -1.534 5.386 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.182 -1.203 4.340 1.00 3.97 C ATOM 1098 C LEU A 69 -5.527 -1.009 5.043 1.00 5.07 C ATOM 1099 O LEU A 69 -6.043 -1.787 5.823 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.255 -2.270 3.206 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.434 -2.291 2.211 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.389 -0.984 1.364 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.538 -3.537 1.336 1.00 9.96 C ATOM 0 H LEU A 69 -3.551 -2.271 6.001 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.879 -0.292 3.824 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.342 -2.174 2.618 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.224 -3.248 3.685 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.347 -2.336 2.805 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.216 -0.982 0.654 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.474 -0.120 2.023 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.445 -0.935 0.821 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.400 -3.447 0.675 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.632 -3.639 0.739 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.656 -4.417 1.968 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.135 0.206 4.788 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.482 0.567 5.268 1.00 6.26 C ATOM 1117 C VAL A 70 -8.367 0.831 4.014 1.00 9.22 C ATOM 1118 O VAL A 70 -7.893 1.221 2.952 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.421 1.842 5.999 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.519 1.888 7.073 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.052 2.114 6.662 1.00 8.54 C ATOM 0 H VAL A 70 -5.688 0.944 4.244 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.870 -0.228 5.905 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.574 2.622 5.254 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.465 2.836 7.608 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.496 1.794 6.599 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.376 1.066 7.775 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.083 3.071 7.182 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.829 1.321 7.375 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.276 2.142 5.897 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.702 0.622 4.046 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.641 1.003 3.042 1.00 16.06 C ATOM 1133 C LEU A 71 -10.985 2.438 3.302 1.00 18.09 C ATOM 1134 O LEU A 71 -11.062 2.927 4.483 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.886 0.063 3.145 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.906 0.260 2.059 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.435 -0.070 0.658 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.172 -0.604 2.306 1.00 19.57 C ATOM 0 H LEU A 71 -10.150 0.153 4.833 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.247 0.907 2.030 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.547 -0.973 3.124 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.366 0.221 4.111 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.112 1.329 2.110 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.245 0.106 -0.049 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.585 0.563 0.401 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.135 -1.117 0.612 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.889 -0.437 1.502 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -13.894 -1.658 2.332 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.623 -0.325 3.258 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.188 3.216 2.228 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.712 4.534 2.204 1.00 25.83 C ATOM 1152 C ARG A 72 -13.014 4.760 2.956 1.00 27.74 C ATOM 1153 O ARG A 72 -14.067 4.267 2.563 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.862 5.071 0.775 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.270 6.565 0.686 1.00 31.79 C ATOM 1156 CD ARG A 72 -12.069 7.198 -0.688 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.693 8.512 -0.716 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.442 9.425 -1.655 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -12.101 9.125 -2.896 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.767 10.703 -1.395 1.00 35.02 N ATOM 0 H ARG A 72 -10.962 2.885 1.290 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.952 5.093 2.750 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.918 4.934 0.248 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.608 4.472 0.252 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.320 6.659 0.964 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.694 7.130 1.419 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -11.005 7.285 -0.907 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.503 6.562 -1.460 1.00 34.05 H new ATOM 0 HE ARG A 72 -13.357 8.747 0.021 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -12.017 8.149 -3.180 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -11.921 9.869 -3.570 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.192 10.949 -0.501 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.589 11.426 -2.092 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.006 5.446 4.104 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.219 5.892 4.807 1.00 30.76 C ATOM 1176 C LEU A 73 -14.876 6.958 3.947 1.00 32.18 C ATOM 1177 O LEU A 73 -14.170 7.885 3.476 1.00 32.31 O ATOM 1178 CB LEU A 73 -13.793 6.483 6.208 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.920 6.570 7.299 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.402 5.323 7.900 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.507 7.538 8.371 1.00 29.11 C ATOM 0 H LEU A 73 -12.144 5.712 4.580 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.920 5.074 4.973 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -12.980 5.874 6.603 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -13.392 7.484 6.049 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.789 6.913 6.737 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.177 5.548 8.633 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.814 4.680 7.122 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -14.574 4.813 8.392 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.289 7.598 9.128 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -13.581 7.196 8.833 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.351 8.523 7.931 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.181 6.800 3.638 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.877 7.786 2.795 1.00 35.33 C ATOM 1195 C ARG A 74 -17.230 9.108 3.574 1.00 36.22 C ATOM 1196 O ARG A 74 -17.313 10.144 2.969 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.101 7.025 2.095 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.652 5.965 1.088 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.740 6.446 0.000 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.536 5.385 -1.098 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.964 5.620 -2.290 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.476 6.804 -2.591 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.864 4.631 -3.177 1.00 41.93 N ATOM 0 H ARG A 74 -16.758 6.020 3.952 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.231 8.168 2.005 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.714 6.552 2.863 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.732 7.755 1.588 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.149 5.165 1.631 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.539 5.529 0.627 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.153 7.352 -0.444 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.774 6.713 0.429 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.858 4.437 -0.906 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.528 7.564 -1.913 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.045 6.962 -3.502 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.221 3.703 -2.949 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -15.431 4.802 -4.085 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.455 9.059 4.871 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.814 10.233 5.738 1.00 36.07 C ATOM 1219 C GLY A 75 -16.601 10.995 6.188 1.00 36.16 C ATOM 1220 O GLY A 75 -16.616 12.072 6.766 1.00 36.26 O ATOM 0 H GLY A 75 -17.399 8.187 5.396 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.477 10.900 5.187 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.366 9.883 6.610 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.408 10.443 5.881 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.108 11.093 6.138 1.00 36.19 C ATOM 1226 C GLY A 76 -13.023 10.576 5.202 1.00 36.20 C ATOM 1227 O GLY A 76 -13.116 10.914 4.000 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.139 9.830 5.637 1.00 0.00 O ATOM 0 H GLY A 76 -15.321 9.526 5.444 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.210 12.171 6.016 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.811 10.916 7.172 1.00 36.19 H new TER 1232 GLY A 76