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 22 THR OG1 : rot 180:sc= -0.144 USER MOD Set 1.2: A 25 ASN : amide:sc= -0.169 K(o=-0.31,f=-1.7) USER MOD Single : A 1 MET CE :methyl -175:sc= -0.387 (180deg=-0.461) USER MOD Single : A 1 MET N :NH3+ 171:sc= 1.26 (180deg=1.12) USER MOD Single : A 2 GLN : amide:sc= -0.54 K(o=-0.54,f=-1.2) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -58:sc= 0.285 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0272 USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= 1.13 (180deg=0.56) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -64:sc= 0.281 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= 1.37 (180deg=1) USER MOD Single : A 29 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00797) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 41 GLN : amide:sc= 0.397 K(o=0.4,f=-2.7) USER MOD Single : A 48 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00299) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 55 THR OG1 : rot -70:sc= 1.67 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.295 USER MOD Single : A 60 ASN : amide:sc=-0.00809 K(o=-0.0081,f=-0.54) USER MOD Single : A 62 GLN : amide:sc= -0.0443 X(o=-0.044,f=-0.27) USER MOD Single : A 63 LYS NZ :NH3+ 168:sc= 1.04 (180deg=0.39) USER MOD Single : A 65 SER OG : rot 99:sc= 0.679 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=-0.036) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.136 5.147 -4.526 1.00 9.67 N ATOM 2 CA MET A 1 -11.921 5.614 -3.138 1.00 10.38 C ATOM 3 C MET A 1 -10.557 6.183 -2.953 1.00 9.62 C ATOM 4 O MET A 1 -9.604 5.889 -3.673 1.00 9.62 O ATOM 5 CB MET A 1 -12.275 4.432 -2.220 1.00 13.77 C ATOM 6 CG MET A 1 -11.327 3.232 -2.273 1.00 16.29 C ATOM 7 SD MET A 1 -11.921 1.785 -1.347 1.00 17.17 S ATOM 8 CE MET A 1 -10.631 0.709 -2.034 1.00 16.11 C ATOM 0 H1 MET A 1 -13.032 4.622 -4.581 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.175 5.966 -5.166 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.352 4.524 -4.808 1.00 9.67 H new ATOM 0 HA MET A 1 -12.567 6.453 -2.879 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.313 4.795 -1.193 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.278 4.089 -2.474 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.174 2.948 -3.314 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.356 3.531 -1.878 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.796 -0.315 -1.700 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.668 0.746 -3.123 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.653 1.049 -1.693 1.00 16.11 H new ATOM 20 N GLN A 2 -10.412 7.077 -1.959 1.00 9.27 N ATOM 21 CA GLN A 2 -9.114 7.478 -1.513 1.00 9.07 C ATOM 22 C GLN A 2 -8.667 6.716 -0.313 1.00 8.72 C ATOM 23 O GLN A 2 -9.392 6.295 0.587 1.00 8.22 O ATOM 24 CB GLN A 2 -9.062 8.990 -1.233 1.00 14.46 C ATOM 25 CG GLN A 2 -10.108 9.665 -0.344 1.00 17.01 C ATOM 26 CD GLN A 2 -9.604 11.060 0.000 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.374 11.399 1.160 1.00 21.89 O ATOM 28 NE2 GLN A 2 -9.371 11.811 -1.109 1.00 19.49 N ATOM 0 H GLN A 2 -11.188 7.520 -1.467 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.424 7.248 -2.325 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -8.087 9.199 -0.793 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.091 9.494 -2.199 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -11.066 9.723 -0.860 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.269 9.083 0.564 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -9.596 11.441 -2.032 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -8.971 12.745 -1.018 1.00 19.49 H new ATOM 37 N ILE A 3 -7.386 6.305 -0.318 1.00 5.87 N ATOM 38 CA ILE A 3 -6.761 5.646 0.787 1.00 5.07 C ATOM 39 C ILE A 3 -5.625 6.520 1.193 1.00 4.01 C ATOM 40 O ILE A 3 -5.175 7.363 0.419 1.00 4.61 O ATOM 41 CB ILE A 3 -6.305 4.229 0.599 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.342 3.951 -0.567 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.540 3.313 0.605 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.680 2.574 -0.566 1.00 10.83 C ATOM 0 H ILE A 3 -6.765 6.436 -1.117 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.529 5.520 1.550 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.658 4.003 1.446 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.889 4.070 -1.502 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.560 4.710 -0.557 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.226 2.278 0.469 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.062 3.412 1.557 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.209 3.599 -0.207 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.023 2.486 -1.431 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.097 2.451 0.347 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.447 1.801 -0.613 1.00 10.83 H new ATOM 56 N PHE A 4 -5.110 6.317 2.418 1.00 4.55 N ATOM 57 CA PHE A 4 -4.064 7.060 3.051 1.00 4.68 C ATOM 58 C PHE A 4 -2.929 6.144 3.357 1.00 5.30 C ATOM 59 O PHE A 4 -3.188 5.052 3.860 1.00 5.58 O ATOM 60 CB PHE A 4 -4.567 7.629 4.388 1.00 4.83 C ATOM 61 CG PHE A 4 -5.636 8.626 4.098 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.259 9.866 3.639 1.00 8.34 C ATOM 63 CD2 PHE A 4 -6.971 8.365 4.296 1.00 6.69 C ATOM 64 CE1 PHE A 4 -6.171 10.822 3.258 1.00 10.61 C ATOM 65 CE2 PHE A 4 -7.912 9.263 3.849 1.00 9.10 C ATOM 66 CZ PHE A 4 -7.499 10.481 3.362 1.00 8.90 C ATOM 0 H PHE A 4 -5.456 5.567 3.017 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.752 7.864 2.385 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.954 6.829 5.020 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.748 8.098 4.934 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.206 10.098 3.575 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -7.279 7.461 4.799 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -5.860 11.791 2.896 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -8.963 9.015 3.880 1.00 9.10 H new ATOM 0 HZ PHE A 4 -8.245 11.196 3.050 1.00 8.90 H new ATOM 76 N VAL A 5 -1.656 6.506 3.122 1.00 4.44 N ATOM 77 CA VAL A 5 -0.526 5.639 3.253 1.00 3.87 C ATOM 78 C VAL A 5 0.388 6.429 4.125 1.00 4.93 C ATOM 79 O VAL A 5 0.961 7.439 3.719 1.00 6.84 O ATOM 80 CB VAL A 5 0.054 5.172 1.950 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.437 4.512 2.069 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.981 4.213 1.339 1.00 9.13 C ATOM 0 H VAL A 5 -1.402 7.449 2.826 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.772 4.672 3.692 1.00 3.87 H new ATOM 0 HB VAL A 5 0.240 6.036 1.312 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.780 4.205 1.081 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.145 5.224 2.494 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.369 3.638 2.717 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.612 3.839 0.384 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.146 3.376 2.017 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.920 4.743 1.182 1.00 9.13 H new ATOM 92 N LYS A 6 0.484 6.092 5.424 1.00 6.04 N ATOM 93 CA LYS A 6 1.266 6.795 6.393 1.00 6.12 C ATOM 94 C LYS A 6 2.657 6.263 6.357 1.00 6.57 C ATOM 95 O LYS A 6 2.785 5.071 6.632 1.00 5.76 O ATOM 96 CB LYS A 6 0.644 6.586 7.784 1.00 7.45 C ATOM 97 CG LYS A 6 1.396 7.247 8.940 1.00 11.12 C ATOM 98 CD LYS A 6 0.796 6.827 10.283 1.00 14.54 C ATOM 99 CE LYS A 6 1.256 7.730 11.429 1.00 18.84 C ATOM 100 NZ LYS A 6 2.606 7.308 11.867 1.00 20.55 N ATOM 0 H LYS A 6 -0.008 5.290 5.817 1.00 6.04 H new ATOM 0 HA LYS A 6 1.285 7.862 6.173 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.376 6.969 7.769 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.580 5.515 7.978 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.449 6.968 8.903 1.00 11.12 H new ATOM 0 HG3 LYS A 6 1.350 8.331 8.838 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.292 6.852 10.217 1.00 14.54 H new ATOM 0 HD3 LYS A 6 1.078 5.797 10.499 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.274 8.770 11.104 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.554 7.668 12.261 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 2.925 7.918 12.646 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 2.573 6.321 12.192 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 3.270 7.388 11.071 1.00 20.55 H new ATOM 114 N THR A 7 3.660 7.097 6.031 1.00 7.41 N ATOM 115 CA THR A 7 5.009 6.662 5.844 1.00 7.48 C ATOM 116 C THR A 7 5.692 6.595 7.167 1.00 8.75 C ATOM 117 O THR A 7 5.043 6.698 8.207 1.00 8.58 O ATOM 118 CB THR A 7 5.740 7.469 4.812 1.00 9.61 C ATOM 119 OG1 THR A 7 6.031 8.766 5.310 1.00 11.78 O ATOM 120 CG2 THR A 7 4.818 7.694 3.602 1.00 9.17 C ATOM 0 H THR A 7 3.530 8.099 5.894 1.00 7.41 H new ATOM 0 HA THR A 7 5.007 5.655 5.427 1.00 7.48 H new ATOM 0 HB THR A 7 6.651 6.930 4.552 1.00 9.61 H new ATOM 0 HG1 THR A 7 5.197 9.212 5.568 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.344 8.280 2.848 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.532 6.731 3.179 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.924 8.230 3.920 1.00 9.17 H new ATOM 128 N LEU A 8 7.012 6.390 7.320 1.00 9.84 N ATOM 129 CA LEU A 8 7.682 6.147 8.560 1.00 14.15 C ATOM 130 C LEU A 8 8.130 7.444 9.141 1.00 17.37 C ATOM 131 O LEU A 8 8.279 7.433 10.362 1.00 17.01 O ATOM 132 CB LEU A 8 8.893 5.199 8.577 1.00 16.63 C ATOM 133 CG LEU A 8 8.513 3.782 8.113 1.00 18.88 C ATOM 134 CD1 LEU A 8 9.672 2.771 8.122 1.00 18.59 C ATOM 135 CD2 LEU A 8 7.466 3.128 9.031 1.00 19.31 C ATOM 0 H LEU A 8 7.652 6.394 6.526 1.00 9.84 H new ATOM 0 HA LEU A 8 6.918 5.624 9.135 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.675 5.596 7.930 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.305 5.154 9.585 1.00 16.63 H new ATOM 0 HG LEU A 8 8.154 3.963 7.100 1.00 18.88 H new ATOM 0 HD11 LEU A 8 9.311 1.801 7.780 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.463 3.118 7.457 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.064 2.676 9.135 1.00 18.59 H new ATOM 0 HD21 LEU A 8 7.231 2.130 8.662 1.00 19.31 H new ATOM 0 HD22 LEU A 8 7.864 3.056 10.043 1.00 19.31 H new ATOM 0 HD23 LEU A 8 6.560 3.734 9.040 1.00 19.31 H new ATOM 147 N THR A 9 8.350 8.488 8.323 1.00 18.33 N ATOM 148 CA THR A 9 8.905 9.681 8.884 1.00 19.24 C ATOM 149 C THR A 9 7.919 10.681 9.379 1.00 19.48 C ATOM 150 O THR A 9 7.870 10.936 10.582 1.00 23.14 O ATOM 151 CB THR A 9 9.885 10.397 8.001 1.00 18.97 C ATOM 152 OG1 THR A 9 9.348 10.614 6.704 1.00 20.24 O ATOM 153 CG2 THR A 9 11.083 9.439 7.888 1.00 19.70 C ATOM 0 H THR A 9 8.156 8.512 7.322 1.00 18.33 H new ATOM 0 HA THR A 9 9.431 9.264 9.743 1.00 19.24 H new ATOM 0 HB THR A 9 10.145 11.373 8.411 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.007 11.083 6.151 1.00 20.24 H new ATOM 0 HG21 THR A 9 11.849 9.888 7.256 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.494 9.252 8.880 1.00 19.70 H new ATOM 0 HG23 THR A 9 10.755 8.497 7.448 1.00 19.70 H new ATOM 161 N GLY A 10 7.202 11.382 8.483 1.00 19.43 N ATOM 162 CA GLY A 10 6.195 12.316 8.881 1.00 18.74 C ATOM 163 C GLY A 10 5.380 12.781 7.723 1.00 17.62 C ATOM 164 O GLY A 10 4.996 13.950 7.742 1.00 19.74 O ATOM 0 H GLY A 10 7.322 11.301 7.473 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.543 11.853 9.622 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.665 13.174 9.362 1.00 18.74 H new ATOM 168 N LYS A 11 5.083 11.932 6.724 1.00 13.56 N ATOM 169 CA LYS A 11 4.238 12.277 5.623 1.00 11.91 C ATOM 170 C LYS A 11 3.138 11.272 5.634 1.00 10.18 C ATOM 171 O LYS A 11 3.373 10.146 6.067 1.00 9.10 O ATOM 172 CB LYS A 11 5.063 12.257 4.325 1.00 13.43 C ATOM 173 CG LYS A 11 4.377 12.934 3.136 1.00 16.69 C ATOM 174 CD LYS A 11 5.313 12.996 1.928 1.00 17.92 C ATOM 175 CE LYS A 11 4.712 13.734 0.730 1.00 20.81 C ATOM 176 NZ LYS A 11 5.826 13.763 -0.245 1.00 21.93 N ATOM 0 H LYS A 11 5.441 10.978 6.680 1.00 13.56 H new ATOM 0 HA LYS A 11 3.818 13.280 5.695 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.018 12.749 4.507 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.282 11.222 4.063 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.473 12.386 2.872 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.069 13.942 3.414 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.240 13.489 2.221 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.573 11.981 1.627 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.842 13.212 0.331 1.00 20.81 H new ATOM 0 HE3 LYS A 11 4.386 14.739 0.999 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 5.456 13.997 -1.188 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.520 14.482 0.043 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 6.285 12.830 -0.275 1.00 21.93 H new ATOM 190 N THR A 12 1.936 11.626 5.143 1.00 9.63 N ATOM 191 CA THR A 12 0.853 10.729 4.883 1.00 9.85 C ATOM 192 C THR A 12 0.481 10.961 3.458 1.00 11.66 C ATOM 193 O THR A 12 0.212 12.094 3.064 1.00 12.33 O ATOM 194 CB THR A 12 -0.413 10.947 5.657 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.138 10.768 7.039 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.569 10.031 5.223 1.00 9.63 C ATOM 0 H THR A 12 1.708 12.594 4.915 1.00 9.63 H new ATOM 0 HA THR A 12 1.212 9.737 5.158 1.00 9.85 H new ATOM 0 HB THR A 12 -0.748 11.964 5.452 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.958 10.910 7.557 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.450 10.246 5.827 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.798 10.207 4.172 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.280 8.989 5.362 1.00 9.63 H new ATOM 204 N ILE A 13 0.508 9.959 2.561 1.00 10.42 N ATOM 205 CA ILE A 13 0.185 10.156 1.182 1.00 11.84 C ATOM 206 C ILE A 13 -1.174 9.660 0.824 1.00 10.55 C ATOM 207 O ILE A 13 -1.620 8.599 1.259 1.00 11.92 O ATOM 208 CB ILE A 13 1.223 9.756 0.176 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.601 8.265 0.186 1.00 14.87 C ATOM 210 CG2 ILE A 13 2.426 10.684 0.408 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.532 7.904 -0.971 1.00 16.46 C ATOM 0 H ILE A 13 0.758 8.998 2.796 1.00 10.42 H new ATOM 0 HA ILE A 13 0.176 11.243 1.103 1.00 11.84 H new ATOM 0 HB ILE A 13 0.815 9.876 -0.828 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.085 8.020 1.131 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.696 7.661 0.125 1.00 14.87 H new ATOM 0 HG21 ILE A 13 3.217 10.438 -0.300 1.00 17.08 H new ATOM 0 HG22 ILE A 13 2.119 11.720 0.264 1.00 17.08 H new ATOM 0 HG23 ILE A 13 2.796 10.553 1.425 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.774 6.842 -0.926 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.038 8.124 -1.918 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.449 8.488 -0.896 1.00 16.46 H new ATOM 223 N THR A 14 -1.879 10.402 -0.048 1.00 9.39 N ATOM 224 CA THR A 14 -3.244 10.166 -0.403 1.00 9.63 C ATOM 225 C THR A 14 -3.188 9.547 -1.757 1.00 11.20 C ATOM 226 O THR A 14 -2.635 10.196 -2.642 1.00 11.63 O ATOM 227 CB THR A 14 -3.997 11.458 -0.279 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.013 12.121 0.977 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.476 11.199 -0.612 1.00 11.66 C ATOM 0 H THR A 14 -1.477 11.206 -0.529 1.00 9.39 H new ATOM 0 HA THR A 14 -3.793 9.482 0.244 1.00 9.63 H new ATOM 0 HB THR A 14 -3.450 12.111 -0.959 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.477 11.563 1.636 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.037 12.130 -0.526 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.558 10.818 -1.630 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.882 10.465 0.084 1.00 11.66 H new ATOM 237 N LEU A 15 -3.621 8.287 -1.945 1.00 8.29 N ATOM 238 CA LEU A 15 -3.704 7.630 -3.212 1.00 9.03 C ATOM 239 C LEU A 15 -5.114 7.284 -3.550 1.00 8.59 C ATOM 240 O LEU A 15 -5.823 6.749 -2.699 1.00 7.79 O ATOM 241 CB LEU A 15 -2.913 6.312 -3.159 1.00 11.08 C ATOM 242 CG LEU A 15 -1.376 6.346 -3.216 1.00 15.79 C ATOM 243 CD1 LEU A 15 -0.791 7.602 -3.883 1.00 15.27 C ATOM 244 CD2 LEU A 15 -0.753 6.207 -1.816 1.00 15.88 C ATOM 0 H LEU A 15 -3.929 7.697 -1.172 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.300 8.310 -3.962 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.194 5.800 -2.239 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.257 5.692 -3.987 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.116 5.490 -3.839 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.297 7.542 -3.880 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.148 7.668 -4.911 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.107 8.488 -3.332 1.00 15.27 H new ATOM 0 HD21 LEU A 15 0.334 6.235 -1.897 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.091 7.028 -1.184 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.059 5.259 -1.374 1.00 15.88 H new ATOM 256 N GLU A 16 -5.608 7.557 -4.770 1.00 11.04 N ATOM 257 CA GLU A 16 -6.959 7.331 -5.182 1.00 11.50 C ATOM 258 C GLU A 16 -6.987 6.162 -6.106 1.00 10.13 C ATOM 259 O GLU A 16 -6.330 6.054 -7.140 1.00 9.83 O ATOM 260 CB GLU A 16 -7.476 8.616 -5.851 1.00 17.22 C ATOM 261 CG GLU A 16 -8.967 8.560 -6.187 1.00 23.33 C ATOM 262 CD GLU A 16 -9.414 9.826 -6.904 1.00 26.99 C ATOM 263 OE1 GLU A 16 -8.986 10.915 -6.437 1.00 28.90 O ATOM 264 OE2 GLU A 16 -10.043 9.771 -7.995 1.00 28.86 O ATOM 0 H GLU A 16 -5.032 7.958 -5.511 1.00 11.04 H new ATOM 0 HA GLU A 16 -7.608 7.101 -4.337 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.290 9.463 -5.190 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -6.910 8.795 -6.765 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.169 7.692 -6.815 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.545 8.433 -5.272 1.00 23.33 H new ATOM 271 N VAL A 17 -7.720 5.129 -5.653 1.00 8.99 N ATOM 272 CA VAL A 17 -7.629 3.724 -5.899 1.00 8.85 C ATOM 273 C VAL A 17 -9.018 3.203 -6.041 1.00 8.04 C ATOM 274 O VAL A 17 -9.956 3.716 -5.434 1.00 8.99 O ATOM 275 CB VAL A 17 -6.804 2.942 -4.921 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.366 3.474 -4.806 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.506 3.068 -3.558 1.00 10.54 C ATOM 0 H VAL A 17 -8.494 5.317 -5.016 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.065 3.582 -6.821 1.00 8.85 H new ATOM 0 HB VAL A 17 -6.726 1.908 -5.257 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -4.812 2.873 -4.085 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -4.878 3.416 -5.779 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.387 4.511 -4.472 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.944 2.514 -2.806 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.558 4.118 -3.271 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.515 2.661 -3.629 1.00 10.54 H new ATOM 287 N GLU A 18 -9.185 2.202 -6.924 1.00 7.29 N ATOM 288 CA GLU A 18 -10.350 1.379 -7.030 1.00 7.08 C ATOM 289 C GLU A 18 -10.130 0.164 -6.196 1.00 6.45 C ATOM 290 O GLU A 18 -9.007 -0.224 -5.879 1.00 5.28 O ATOM 291 CB GLU A 18 -10.624 0.767 -8.415 1.00 10.28 C ATOM 292 CG GLU A 18 -11.256 1.852 -9.289 1.00 12.65 C ATOM 293 CD GLU A 18 -11.414 1.585 -10.779 1.00 14.15 C ATOM 294 OE1 GLU A 18 -10.445 1.077 -11.404 1.00 14.33 O ATOM 295 OE2 GLU A 18 -12.539 1.721 -11.330 1.00 18.17 O ATOM 0 H GLU A 18 -8.465 1.953 -7.603 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.168 2.044 -6.752 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -9.698 0.407 -8.863 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -11.291 -0.091 -8.328 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.245 2.069 -8.885 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -10.660 2.757 -9.176 1.00 12.65 H new ATOM 302 N PRO A 19 -11.124 -0.424 -5.600 1.00 7.24 N ATOM 303 CA PRO A 19 -10.976 -1.558 -4.735 1.00 7.07 C ATOM 304 C PRO A 19 -10.612 -2.825 -5.431 1.00 6.65 C ATOM 305 O PRO A 19 -10.045 -3.729 -4.820 1.00 6.37 O ATOM 306 CB PRO A 19 -12.332 -1.680 -4.043 1.00 7.61 C ATOM 307 CG PRO A 19 -13.344 -0.815 -4.811 1.00 8.16 C ATOM 308 CD PRO A 19 -12.381 0.261 -5.337 1.00 7.49 C ATOM 0 HA PRO A 19 -10.144 -1.403 -4.048 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.657 -2.720 -4.026 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.260 -1.351 -3.006 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.844 -1.361 -5.611 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.123 -0.406 -4.168 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -12.770 0.725 -6.243 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.246 1.057 -4.604 1.00 7.49 H new ATOM 316 N SER A 20 -10.974 -2.954 -6.720 1.00 6.80 N ATOM 317 CA SER A 20 -10.340 -3.919 -7.564 1.00 6.28 C ATOM 318 C SER A 20 -8.923 -3.670 -7.951 1.00 8.45 C ATOM 319 O SER A 20 -8.377 -4.433 -8.747 1.00 7.26 O ATOM 320 CB SER A 20 -11.165 -4.114 -8.847 1.00 8.57 C ATOM 321 OG SER A 20 -12.519 -4.511 -8.692 1.00 11.13 O ATOM 0 H SER A 20 -11.698 -2.397 -7.174 1.00 6.80 H new ATOM 0 HA SER A 20 -10.304 -4.809 -6.936 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.149 -3.178 -9.405 1.00 8.57 H new ATOM 0 HB3 SER A 20 -10.662 -4.860 -9.462 1.00 8.57 H new ATOM 0 HG SER A 20 -12.937 -4.600 -9.574 1.00 11.13 H new ATOM 327 N ASP A 21 -8.229 -2.594 -7.540 1.00 7.50 N ATOM 328 CA ASP A 21 -6.803 -2.544 -7.634 1.00 7.70 C ATOM 329 C ASP A 21 -6.018 -3.414 -6.714 1.00 7.08 C ATOM 330 O ASP A 21 -6.364 -3.585 -5.546 1.00 8.11 O ATOM 331 CB ASP A 21 -6.377 -1.068 -7.557 1.00 11.00 C ATOM 332 CG ASP A 21 -6.881 -0.139 -8.652 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.394 -0.605 -9.704 1.00 14.36 O ATOM 334 OD2 ASP A 21 -6.808 1.095 -8.408 1.00 18.03 O ATOM 0 H ASP A 21 -8.656 -1.757 -7.142 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.549 -2.991 -8.595 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.709 -0.671 -6.598 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.288 -1.031 -7.558 1.00 11.00 H new ATOM 339 N THR A 22 -4.911 -3.965 -7.243 1.00 5.37 N ATOM 340 CA THR A 22 -3.947 -4.814 -6.613 1.00 6.01 C ATOM 341 C THR A 22 -3.094 -4.011 -5.692 1.00 8.01 C ATOM 342 O THR A 22 -2.912 -2.826 -5.968 1.00 8.11 O ATOM 343 CB THR A 22 -3.020 -5.676 -7.417 1.00 8.92 C ATOM 344 OG1 THR A 22 -2.443 -5.055 -8.556 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.983 -6.762 -7.926 1.00 9.65 C ATOM 0 H THR A 22 -4.667 -3.795 -8.219 1.00 5.37 H new ATOM 0 HA THR A 22 -4.617 -5.537 -6.148 1.00 6.01 H new ATOM 0 HB THR A 22 -2.169 -5.987 -6.811 1.00 8.92 H new ATOM 0 HG1 THR A 22 -1.855 -5.692 -9.013 1.00 10.22 H new ATOM 0 HG21 THR A 22 -3.434 -7.476 -8.540 1.00 9.65 H new ATOM 0 HG22 THR A 22 -4.428 -7.281 -7.077 1.00 9.65 H new ATOM 0 HG23 THR A 22 -4.770 -6.300 -8.522 1.00 9.65 H new ATOM 353 N ILE A 23 -2.435 -4.631 -4.698 1.00 8.32 N ATOM 354 CA ILE A 23 -1.489 -3.973 -3.851 1.00 9.92 C ATOM 355 C ILE A 23 -0.268 -3.560 -4.598 1.00 10.01 C ATOM 356 O ILE A 23 0.210 -2.445 -4.393 1.00 8.71 O ATOM 357 CB ILE A 23 -1.354 -4.851 -2.642 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.630 -5.009 -1.798 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.156 -4.381 -1.800 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.370 -3.748 -1.353 1.00 12.30 C ATOM 0 H ILE A 23 -2.563 -5.618 -4.477 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.805 -2.996 -3.485 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.174 -5.860 -3.014 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.330 -5.621 -2.367 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.368 -5.573 -0.903 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.057 -5.018 -0.921 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.754 -4.441 -2.397 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.315 -3.350 -1.485 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.246 -4.028 -0.768 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.708 -3.133 -0.743 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.685 -3.182 -2.230 1.00 12.30 H new ATOM 372 N GLU A 24 0.225 -4.296 -5.609 1.00 9.54 N ATOM 373 CA GLU A 24 1.155 -3.871 -6.608 1.00 11.81 C ATOM 374 C GLU A 24 0.838 -2.569 -7.261 1.00 11.14 C ATOM 375 O GLU A 24 1.659 -1.679 -7.475 1.00 10.62 O ATOM 376 CB GLU A 24 1.241 -4.933 -7.717 1.00 19.24 C ATOM 377 CG GLU A 24 2.348 -4.822 -8.767 1.00 27.76 C ATOM 378 CD GLU A 24 2.211 -5.823 -9.906 1.00 32.92 C ATOM 379 OE1 GLU A 24 2.630 -7.008 -9.816 1.00 36.51 O ATOM 380 OE2 GLU A 24 1.549 -5.349 -10.867 1.00 34.80 O ATOM 0 H GLU A 24 -0.051 -5.270 -5.737 1.00 9.54 H new ATOM 0 HA GLU A 24 2.095 -3.738 -6.072 1.00 11.81 H new ATOM 0 HB2 GLU A 24 1.342 -5.905 -7.234 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.287 -4.936 -8.244 1.00 19.24 H new ATOM 0 HG2 GLU A 24 2.346 -3.813 -9.179 1.00 27.76 H new ATOM 0 HG3 GLU A 24 3.313 -4.966 -8.282 1.00 27.76 H new ATOM 387 N ASN A 25 -0.434 -2.311 -7.614 1.00 9.43 N ATOM 388 CA ASN A 25 -0.851 -1.114 -8.276 1.00 10.96 C ATOM 389 C ASN A 25 -0.820 0.074 -7.377 1.00 9.68 C ATOM 390 O ASN A 25 -0.503 1.174 -7.829 1.00 9.33 O ATOM 391 CB ASN A 25 -2.241 -1.154 -8.933 1.00 16.78 C ATOM 392 CG ASN A 25 -2.438 -2.359 -9.842 1.00 22.31 C ATOM 393 OD1 ASN A 25 -3.583 -2.807 -9.848 1.00 25.66 O ATOM 394 ND2 ASN A 25 -1.420 -2.784 -10.637 1.00 24.70 N ATOM 0 H ASN A 25 -1.200 -2.960 -7.432 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.113 -1.032 -9.074 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.004 -1.165 -8.155 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -2.389 -0.242 -9.511 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -1.577 -3.535 -11.309 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -0.499 -2.351 -10.562 1.00 24.70 H new ATOM 401 N VAL A 26 -0.973 -0.040 -6.046 1.00 6.52 N ATOM 402 CA VAL A 26 -0.829 0.932 -5.007 1.00 5.53 C ATOM 403 C VAL A 26 0.598 1.334 -4.858 1.00 4.42 C ATOM 404 O VAL A 26 0.953 2.511 -4.820 1.00 3.40 O ATOM 405 CB VAL A 26 -1.391 0.455 -3.701 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.034 1.446 -2.580 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.924 0.342 -3.738 1.00 8.12 C ATOM 0 H VAL A 26 -1.234 -0.942 -5.649 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.409 1.807 -5.301 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.959 -0.529 -3.517 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.446 1.091 -1.636 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.050 1.525 -2.496 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.452 2.425 -2.813 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.287 -0.007 -2.771 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.356 1.319 -3.957 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.218 -0.366 -4.513 1.00 8.12 H new ATOM 417 N LYS A 27 1.486 0.327 -4.777 1.00 2.64 N ATOM 418 CA LYS A 27 2.902 0.522 -4.772 1.00 4.14 C ATOM 419 C LYS A 27 3.473 1.290 -5.914 1.00 5.58 C ATOM 420 O LYS A 27 4.350 2.144 -5.796 1.00 4.11 O ATOM 421 CB LYS A 27 3.630 -0.833 -4.755 1.00 3.97 C ATOM 422 CG LYS A 27 3.477 -1.504 -3.388 1.00 7.45 C ATOM 423 CD LYS A 27 4.637 -2.470 -3.139 1.00 9.02 C ATOM 424 CE LYS A 27 4.483 -3.477 -1.997 1.00 12.90 C ATOM 425 NZ LYS A 27 5.530 -4.516 -2.123 1.00 15.47 N ATOM 0 H LYS A 27 1.210 -0.653 -4.713 1.00 2.64 H new ATOM 0 HA LYS A 27 3.061 1.117 -3.873 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.225 -1.481 -5.532 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.687 -0.688 -4.980 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.451 -0.747 -2.604 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.530 -2.042 -3.343 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.814 -3.028 -4.058 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.533 -1.879 -2.948 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.569 -2.971 -1.035 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.494 -3.934 -2.029 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.575 -5.072 -1.245 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.301 -5.145 -2.919 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.450 -4.063 -2.294 1.00 15.47 H new ATOM 439 N ALA A 28 2.922 1.050 -7.117 1.00 6.61 N ATOM 440 CA ALA A 28 3.240 1.788 -8.300 1.00 7.74 C ATOM 441 C ALA A 28 3.123 3.267 -8.169 1.00 9.17 C ATOM 442 O ALA A 28 3.993 3.978 -8.671 1.00 11.45 O ATOM 443 CB ALA A 28 2.432 1.292 -9.511 1.00 7.68 C ATOM 0 H ALA A 28 2.231 0.316 -7.272 1.00 6.61 H new ATOM 0 HA ALA A 28 4.299 1.590 -8.464 1.00 7.74 H new ATOM 0 HB1 ALA A 28 2.700 1.876 -10.391 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.655 0.240 -9.691 1.00 7.68 H new ATOM 0 HB3 ALA A 28 1.367 1.407 -9.310 1.00 7.68 H new ATOM 449 N LYS A 29 2.139 3.755 -7.394 1.00 8.96 N ATOM 450 CA LYS A 29 1.970 5.153 -7.141 1.00 7.90 C ATOM 451 C LYS A 29 2.895 5.786 -6.159 1.00 6.92 C ATOM 452 O LYS A 29 3.178 6.969 -6.339 1.00 6.87 O ATOM 453 CB LYS A 29 0.516 5.485 -6.768 1.00 10.28 C ATOM 454 CG LYS A 29 -0.534 4.997 -7.768 1.00 14.94 C ATOM 455 CD LYS A 29 -1.984 5.449 -7.583 1.00 19.69 C ATOM 456 CE LYS A 29 -2.980 4.430 -8.140 1.00 22.63 C ATOM 457 NZ LYS A 29 -2.849 4.332 -9.611 1.00 24.98 N ATOM 0 H LYS A 29 1.445 3.166 -6.933 1.00 8.96 H new ATOM 0 HA LYS A 29 2.243 5.597 -8.098 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.298 5.049 -5.793 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.421 6.566 -6.662 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.214 5.308 -8.763 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -0.522 3.907 -7.756 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -2.182 5.606 -6.523 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.131 6.408 -8.080 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -2.804 3.454 -7.687 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -3.996 4.724 -7.878 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -3.576 3.688 -9.982 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -2.972 5.274 -10.034 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -1.906 3.965 -9.852 1.00 24.98 H new ATOM 471 N ILE A 30 3.351 5.035 -5.140 1.00 4.57 N ATOM 472 CA ILE A 30 4.357 5.427 -4.203 1.00 5.58 C ATOM 473 C ILE A 30 5.678 5.476 -4.891 1.00 7.26 C ATOM 474 O ILE A 30 6.517 6.297 -4.523 1.00 9.46 O ATOM 475 CB ILE A 30 4.449 4.665 -2.915 1.00 5.36 C ATOM 476 CG1 ILE A 30 3.033 4.134 -2.631 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.990 5.551 -1.781 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.842 3.377 -1.318 1.00 2.00 C ATOM 0 H ILE A 30 2.994 4.096 -4.960 1.00 4.57 H new ATOM 0 HA ILE A 30 4.036 6.412 -3.864 1.00 5.58 H new ATOM 0 HB ILE A 30 5.154 3.837 -2.986 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.343 4.978 -2.642 1.00 2.94 H new ATOM 0 HG13 ILE A 30 2.744 3.475 -3.450 1.00 2.94 H new ATOM 0 HG21 ILE A 30 5.045 4.970 -0.860 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.985 5.911 -2.043 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.324 6.401 -1.634 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.805 3.054 -1.232 1.00 2.00 H new ATOM 0 HD12 ILE A 30 3.496 2.505 -1.302 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.089 4.031 -0.482 1.00 2.00 H new ATOM 490 N GLN A 31 5.954 4.626 -5.895 1.00 7.06 N ATOM 491 CA GLN A 31 7.235 4.672 -6.530 1.00 8.67 C ATOM 492 C GLN A 31 7.319 5.871 -7.411 1.00 10.90 C ATOM 493 O GLN A 31 8.366 6.511 -7.503 1.00 9.63 O ATOM 494 CB GLN A 31 7.450 3.388 -7.349 1.00 9.12 C ATOM 495 CG GLN A 31 8.716 3.394 -8.209 1.00 10.76 C ATOM 496 CD GLN A 31 8.522 2.478 -9.409 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.895 1.426 -9.297 1.00 14.48 O ATOM 498 NE2 GLN A 31 9.069 2.884 -10.585 1.00 14.76 N ATOM 0 H GLN A 31 5.310 3.924 -6.260 1.00 7.06 H new ATOM 0 HA GLN A 31 8.015 4.742 -5.772 1.00 8.67 H new ATOM 0 HB2 GLN A 31 7.492 2.539 -6.667 1.00 9.12 H new ATOM 0 HB3 GLN A 31 6.586 3.235 -7.996 1.00 9.12 H new ATOM 0 HG2 GLN A 31 8.935 4.408 -8.544 1.00 10.76 H new ATOM 0 HG3 GLN A 31 9.570 3.061 -7.619 1.00 10.76 H new ATOM 0 HE21 GLN A 31 9.581 3.765 -10.632 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.967 2.308 -11.421 1.00 14.76 H new ATOM 507 N ASP A 32 6.168 6.184 -8.032 1.00 10.93 N ATOM 508 CA ASP A 32 6.052 7.334 -8.874 1.00 14.01 C ATOM 509 C ASP A 32 6.219 8.610 -8.122 1.00 14.04 C ATOM 510 O ASP A 32 7.108 9.423 -8.369 1.00 13.39 O ATOM 511 CB ASP A 32 4.672 7.209 -9.540 1.00 18.01 C ATOM 512 CG ASP A 32 4.646 7.996 -10.843 1.00 24.33 C ATOM 513 OD1 ASP A 32 5.098 7.403 -11.858 1.00 26.29 O ATOM 514 OD2 ASP A 32 4.307 9.210 -10.834 1.00 25.17 O ATOM 0 H ASP A 32 5.312 5.636 -7.950 1.00 10.93 H new ATOM 0 HA ASP A 32 6.847 7.367 -9.619 1.00 14.01 H new ATOM 0 HB2 ASP A 32 4.448 6.160 -9.735 1.00 18.01 H new ATOM 0 HB3 ASP A 32 3.900 7.580 -8.866 1.00 18.01 H new ATOM 519 N LYS A 33 5.488 8.815 -7.012 1.00 14.22 N ATOM 520 CA LYS A 33 5.344 10.045 -6.297 1.00 14.00 C ATOM 521 C LYS A 33 6.501 10.309 -5.395 1.00 12.37 C ATOM 522 O LYS A 33 7.104 11.372 -5.535 1.00 12.17 O ATOM 523 CB LYS A 33 4.035 10.008 -5.490 1.00 18.62 C ATOM 524 CG LYS A 33 2.834 10.249 -6.406 1.00 24.00 C ATOM 525 CD LYS A 33 1.541 10.123 -5.599 1.00 27.61 C ATOM 526 CE LYS A 33 1.338 10.937 -4.319 1.00 27.64 C ATOM 527 NZ LYS A 33 1.173 12.373 -4.636 1.00 30.06 N ATOM 0 H LYS A 33 4.956 8.059 -6.581 1.00 14.22 H new ATOM 0 HA LYS A 33 5.314 10.859 -7.022 1.00 14.00 H new ATOM 0 HB2 LYS A 33 3.934 9.043 -4.994 1.00 18.62 H new ATOM 0 HB3 LYS A 33 4.061 10.767 -4.708 1.00 18.62 H new ATOM 0 HG2 LYS A 33 2.899 11.240 -6.855 1.00 24.00 H new ATOM 0 HG3 LYS A 33 2.836 9.528 -7.223 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.718 10.370 -6.270 1.00 27.61 H new ATOM 0 HD3 LYS A 33 1.430 9.072 -5.332 1.00 27.61 H new ATOM 0 HE2 LYS A 33 0.460 10.573 -3.786 1.00 27.64 H new ATOM 0 HE3 LYS A 33 2.192 10.801 -3.656 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.036 12.909 -3.756 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 2.023 12.720 -5.125 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.344 12.500 -5.251 1.00 30.06 H new ATOM 541 N GLU A 34 6.845 9.387 -4.478 1.00 10.11 N ATOM 542 CA GLU A 34 7.764 9.680 -3.422 1.00 10.07 C ATOM 543 C GLU A 34 9.153 9.280 -3.781 1.00 9.32 C ATOM 544 O GLU A 34 10.118 9.996 -3.518 1.00 11.61 O ATOM 545 CB GLU A 34 7.249 8.908 -2.196 1.00 14.77 C ATOM 546 CG GLU A 34 5.802 9.265 -1.848 1.00 18.75 C ATOM 547 CD GLU A 34 5.696 10.753 -1.547 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.606 11.121 -0.757 1.00 25.19 O ATOM 549 OE2 GLU A 34 4.848 11.507 -2.095 1.00 21.95 O ATOM 0 H GLU A 34 6.484 8.433 -4.468 1.00 10.11 H new ATOM 0 HA GLU A 34 7.813 10.750 -3.222 1.00 10.07 H new ATOM 0 HB2 GLU A 34 7.320 7.837 -2.388 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.889 9.122 -1.340 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.144 9.005 -2.677 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.472 8.686 -0.985 1.00 18.75 H new ATOM 556 N GLY A 35 9.261 8.177 -4.543 1.00 7.22 N ATOM 557 CA GLY A 35 10.467 7.553 -4.992 1.00 6.29 C ATOM 558 C GLY A 35 10.959 6.491 -4.070 1.00 6.93 C ATOM 559 O GLY A 35 12.116 6.484 -3.655 1.00 7.41 O ATOM 0 H GLY A 35 8.433 7.681 -4.872 1.00 7.22 H new ATOM 0 HA2 GLY A 35 10.298 7.119 -5.978 1.00 6.29 H new ATOM 0 HA3 GLY A 35 11.240 8.313 -5.106 1.00 6.29 H new ATOM 563 N ILE A 36 10.092 5.514 -3.748 1.00 5.86 N ATOM 564 CA ILE A 36 10.409 4.489 -2.803 1.00 6.07 C ATOM 565 C ILE A 36 10.456 3.243 -3.620 1.00 6.36 C ATOM 566 O ILE A 36 9.346 2.813 -3.929 1.00 6.18 O ATOM 567 CB ILE A 36 9.397 4.533 -1.698 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.110 5.930 -1.121 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.872 3.614 -0.560 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.139 5.777 0.049 1.00 9.49 C ATOM 0 H ILE A 36 9.158 5.435 -4.149 1.00 5.86 H new ATOM 0 HA ILE A 36 11.362 4.588 -2.283 1.00 6.07 H new ATOM 0 HB ILE A 36 8.458 4.202 -2.143 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.035 6.400 -0.787 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.682 6.576 -1.887 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.145 3.635 0.252 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.970 2.594 -0.933 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.838 3.960 -0.192 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.922 6.758 0.473 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.214 5.322 -0.303 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.587 5.143 0.813 1.00 9.49 H new ATOM 582 N PRO A 37 11.451 2.537 -4.069 1.00 8.65 N ATOM 583 CA PRO A 37 11.288 1.364 -4.878 1.00 9.18 C ATOM 584 C PRO A 37 10.471 0.261 -4.300 1.00 9.85 C ATOM 585 O PRO A 37 10.507 0.112 -3.079 1.00 8.51 O ATOM 586 CB PRO A 37 12.705 0.836 -5.095 1.00 11.42 C ATOM 587 CG PRO A 37 13.522 2.138 -5.082 1.00 9.27 C ATOM 588 CD PRO A 37 12.841 2.953 -3.970 1.00 8.33 C ATOM 0 HA PRO A 37 10.743 1.661 -5.774 1.00 9.18 H new ATOM 0 HB2 PRO A 37 13.013 0.151 -4.305 1.00 11.42 H new ATOM 0 HB3 PRO A 37 12.803 0.300 -6.039 1.00 11.42 H new ATOM 0 HG2 PRO A 37 14.574 1.954 -4.863 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.482 2.651 -6.043 1.00 9.27 H new ATOM 0 HD2 PRO A 37 13.261 2.729 -2.990 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.954 4.026 -4.128 1.00 8.33 H new ATOM 596 N PRO A 38 9.647 -0.465 -4.995 1.00 8.71 N ATOM 597 CA PRO A 38 8.566 -1.232 -4.450 1.00 9.08 C ATOM 598 C PRO A 38 8.997 -2.430 -3.677 1.00 9.28 C ATOM 599 O PRO A 38 8.201 -2.887 -2.858 1.00 6.50 O ATOM 600 CB PRO A 38 7.562 -1.574 -5.549 1.00 10.31 C ATOM 601 CG PRO A 38 8.400 -1.322 -6.813 1.00 10.81 C ATOM 602 CD PRO A 38 9.407 -0.233 -6.411 1.00 12.00 C ATOM 0 HA PRO A 38 8.073 -0.603 -3.709 1.00 9.08 H new ATOM 0 HB2 PRO A 38 7.217 -2.606 -5.484 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.677 -0.939 -5.509 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.909 -2.230 -7.137 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.774 -0.994 -7.643 1.00 10.81 H new ATOM 0 HD2 PRO A 38 10.328 -0.312 -6.988 1.00 12.00 H new ATOM 0 HD3 PRO A 38 9.005 0.765 -6.587 1.00 12.00 H new ATOM 610 N ASP A 39 10.237 -2.922 -3.851 1.00 11.20 N ATOM 611 CA ASP A 39 10.728 -4.085 -3.180 1.00 14.96 C ATOM 612 C ASP A 39 11.052 -3.719 -1.773 1.00 13.99 C ATOM 613 O ASP A 39 10.846 -4.411 -0.776 1.00 13.75 O ATOM 614 CB ASP A 39 11.932 -4.694 -3.920 1.00 24.16 C ATOM 615 CG ASP A 39 11.461 -5.552 -5.085 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.742 -6.556 -4.836 1.00 34.22 O ATOM 617 OD2 ASP A 39 11.689 -5.217 -6.278 1.00 35.55 O ATOM 0 H ASP A 39 10.919 -2.497 -4.479 1.00 11.20 H new ATOM 0 HA ASP A 39 9.961 -4.860 -3.173 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.582 -3.899 -4.285 1.00 24.16 H new ATOM 0 HB3 ASP A 39 12.523 -5.298 -3.231 1.00 24.16 H new ATOM 622 N GLN A 40 11.480 -2.456 -1.600 1.00 11.60 N ATOM 623 CA GLN A 40 11.719 -1.764 -0.371 1.00 10.76 C ATOM 624 C GLN A 40 10.513 -1.346 0.397 1.00 8.01 C ATOM 625 O GLN A 40 10.636 -1.036 1.580 1.00 8.96 O ATOM 626 CB GLN A 40 12.495 -0.449 -0.550 1.00 11.14 C ATOM 627 CG GLN A 40 13.764 -0.794 -1.332 1.00 14.85 C ATOM 628 CD GLN A 40 14.781 0.338 -1.321 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.904 1.092 -0.357 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.574 0.371 -2.425 1.00 18.16 N ATOM 0 H GLN A 40 11.678 -1.861 -2.404 1.00 11.60 H new ATOM 0 HA GLN A 40 12.274 -2.531 0.170 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.895 0.285 -1.089 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.743 -0.010 0.417 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.217 -1.689 -0.906 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.499 -1.030 -2.363 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.413 -0.287 -3.188 1.00 18.16 H new ATOM 0 HE22 GLN A 40 16.329 1.053 -2.490 1.00 18.16 H new ATOM 639 N GLN A 41 9.317 -1.548 -0.185 1.00 6.52 N ATOM 640 CA GLN A 41 8.079 -1.152 0.411 1.00 3.87 C ATOM 641 C GLN A 41 7.387 -2.367 0.926 1.00 4.79 C ATOM 642 O GLN A 41 7.344 -3.424 0.298 1.00 6.34 O ATOM 643 CB GLN A 41 7.065 -0.483 -0.531 1.00 4.20 C ATOM 644 CG GLN A 41 7.408 0.842 -1.215 1.00 3.20 C ATOM 645 CD GLN A 41 6.386 1.254 -2.264 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.180 1.019 -2.200 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.864 1.586 -3.493 1.00 7.13 N ATOM 0 H GLN A 41 9.208 -1.998 -1.094 1.00 6.52 H new ATOM 0 HA GLN A 41 8.365 -0.423 1.169 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.831 -1.201 -1.317 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.150 -0.325 0.039 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.481 1.625 -0.460 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.388 0.759 -1.684 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.855 1.793 -3.616 1.00 7.13 H new ATOM 0 HE22 GLN A 41 6.231 1.628 -4.292 1.00 7.13 H new ATOM 656 N ARG A 42 6.749 -2.316 2.108 1.00 5.73 N ATOM 657 CA ARG A 42 5.767 -3.250 2.564 1.00 6.97 C ATOM 658 C ARG A 42 4.661 -2.512 3.236 1.00 7.15 C ATOM 659 O ARG A 42 4.873 -1.863 4.259 1.00 7.33 O ATOM 660 CB ARG A 42 6.309 -4.327 3.520 1.00 13.23 C ATOM 661 CG ARG A 42 5.318 -5.190 4.304 1.00 21.27 C ATOM 662 CD ARG A 42 6.032 -6.071 5.331 1.00 26.14 C ATOM 663 NE ARG A 42 6.894 -7.103 4.690 1.00 32.26 N ATOM 664 CZ ARG A 42 7.538 -8.066 5.413 1.00 34.32 C ATOM 665 NH1 ARG A 42 7.803 -7.959 6.747 1.00 35.30 N ATOM 666 NH2 ARG A 42 7.969 -9.161 4.721 1.00 36.39 N ATOM 0 H ARG A 42 6.930 -1.577 2.787 1.00 5.73 H new ATOM 0 HA ARG A 42 5.418 -3.778 1.677 1.00 6.97 H new ATOM 0 HB2 ARG A 42 6.939 -4.998 2.936 1.00 13.23 H new ATOM 0 HB3 ARG A 42 6.956 -3.830 4.243 1.00 13.23 H new ATOM 0 HG2 ARG A 42 4.598 -4.549 4.812 1.00 21.27 H new ATOM 0 HG3 ARG A 42 4.755 -5.818 3.613 1.00 21.27 H new ATOM 0 HD2 ARG A 42 6.642 -5.445 5.982 1.00 26.14 H new ATOM 0 HD3 ARG A 42 5.291 -6.561 5.963 1.00 26.14 H new ATOM 0 HE ARG A 42 7.007 -7.090 3.676 1.00 32.26 H new ATOM 0 HH11 ARG A 42 7.516 -7.125 7.259 1.00 35.30 H new ATOM 0 HH12 ARG A 42 8.288 -8.713 7.233 1.00 35.30 H new ATOM 0 HH21 ARG A 42 7.804 -9.227 3.717 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.456 -9.913 5.208 1.00 36.39 H new ATOM 680 N LEU A 43 3.455 -2.643 2.655 1.00 4.65 N ATOM 681 CA LEU A 43 2.261 -2.031 3.150 1.00 3.51 C ATOM 682 C LEU A 43 1.553 -2.835 4.185 1.00 5.56 C ATOM 683 O LEU A 43 1.192 -3.986 3.941 1.00 4.19 O ATOM 684 CB LEU A 43 1.203 -1.681 2.090 1.00 3.74 C ATOM 685 CG LEU A 43 1.641 -0.595 1.093 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.837 -0.859 -0.191 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.526 0.777 1.779 1.00 9.55 C ATOM 0 H LEU A 43 3.306 -3.195 1.810 1.00 4.65 H new ATOM 0 HA LEU A 43 2.668 -1.113 3.573 1.00 3.51 H new ATOM 0 HB2 LEU A 43 0.948 -2.584 1.536 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.296 -1.350 2.595 1.00 3.74 H new ATOM 0 HG LEU A 43 2.687 -0.612 0.786 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.102 -0.118 -0.945 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.067 -1.856 -0.566 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.229 -0.790 0.026 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.834 1.558 1.084 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.493 0.947 2.082 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.170 0.799 2.658 1.00 9.55 H new ATOM 699 N ILE A 44 1.203 -2.226 5.333 1.00 4.58 N ATOM 700 CA ILE A 44 0.473 -2.896 6.364 1.00 5.55 C ATOM 701 C ILE A 44 -0.836 -2.260 6.681 1.00 5.46 C ATOM 702 O ILE A 44 -0.872 -1.034 6.770 1.00 6.04 O ATOM 703 CB ILE A 44 1.409 -3.026 7.529 1.00 6.80 C ATOM 704 CG1 ILE A 44 2.774 -3.560 7.061 1.00 10.31 C ATOM 705 CG2 ILE A 44 0.709 -3.852 8.622 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.708 -4.005 8.186 1.00 13.90 C ATOM 0 H ILE A 44 1.430 -1.255 5.548 1.00 4.58 H new ATOM 0 HA ILE A 44 0.160 -3.887 6.035 1.00 5.55 H new ATOM 0 HB ILE A 44 1.641 -2.060 7.978 1.00 6.80 H new ATOM 0 HG12 ILE A 44 2.608 -4.403 6.391 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.272 -2.784 6.480 1.00 10.31 H new ATOM 0 HG21 ILE A 44 1.374 -3.958 9.479 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.205 -3.345 8.932 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.462 -4.839 8.230 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.644 -4.366 7.760 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.910 -3.161 8.846 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.236 -4.806 8.755 1.00 13.90 H new ATOM 718 N PHE A 45 -1.942 -3.008 6.844 1.00 6.75 N ATOM 719 CA PHE A 45 -3.189 -2.471 7.294 1.00 4.70 C ATOM 720 C PHE A 45 -3.324 -2.946 8.700 1.00 6.34 C ATOM 721 O PHE A 45 -3.527 -4.144 8.888 1.00 5.45 O ATOM 722 CB PHE A 45 -4.430 -2.966 6.532 1.00 5.51 C ATOM 723 CG PHE A 45 -5.807 -2.696 7.031 1.00 5.98 C ATOM 724 CD1 PHE A 45 -6.132 -1.451 7.516 1.00 6.86 C ATOM 725 CD2 PHE A 45 -6.802 -3.645 7.012 1.00 5.87 C ATOM 726 CE1 PHE A 45 -7.419 -1.091 7.840 1.00 6.68 C ATOM 727 CE2 PHE A 45 -8.106 -3.312 7.298 1.00 6.64 C ATOM 728 CZ PHE A 45 -8.411 -2.033 7.699 1.00 6.84 C ATOM 0 H PHE A 45 -1.970 -4.011 6.658 1.00 6.75 H new ATOM 0 HA PHE A 45 -3.162 -1.391 7.152 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -4.370 -2.551 5.526 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -4.333 -4.048 6.437 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -5.343 -0.725 7.648 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -6.556 -4.668 6.769 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -7.644 -0.096 8.195 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -8.887 -4.053 7.208 1.00 6.64 H new ATOM 0 HZ PHE A 45 -9.437 -1.766 7.905 1.00 6.84 H new ATOM 738 N ALA A 46 -3.081 -2.090 9.708 1.00 6.53 N ATOM 739 CA ALA A 46 -2.986 -2.423 11.096 1.00 7.15 C ATOM 740 C ALA A 46 -1.862 -3.348 11.413 1.00 9.00 C ATOM 741 O ALA A 46 -0.681 -3.032 11.270 1.00 11.15 O ATOM 742 CB ALA A 46 -4.358 -2.718 11.726 1.00 8.99 C ATOM 0 H ALA A 46 -2.941 -1.094 9.540 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.671 -1.528 11.633 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -4.229 -2.965 12.780 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.997 -1.839 11.635 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -4.822 -3.559 11.210 1.00 8.99 H new ATOM 748 N GLY A 47 -2.237 -4.584 11.786 1.00 9.35 N ATOM 749 CA GLY A 47 -1.299 -5.656 11.915 1.00 11.68 C ATOM 750 C GLY A 47 -0.918 -6.493 10.743 1.00 11.14 C ATOM 751 O GLY A 47 0.024 -7.280 10.814 1.00 13.93 O ATOM 0 H GLY A 47 -3.200 -4.843 12.000 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -0.379 -5.228 12.313 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -1.691 -6.332 12.675 1.00 11.68 H new ATOM 755 N LYS A 48 -1.626 -6.298 9.616 1.00 10.47 N ATOM 756 CA LYS A 48 -1.616 -7.202 8.508 1.00 8.82 C ATOM 757 C LYS A 48 -1.023 -6.549 7.307 1.00 7.68 C ATOM 758 O LYS A 48 -1.553 -5.596 6.738 1.00 6.47 O ATOM 759 CB LYS A 48 -3.066 -7.655 8.272 1.00 9.74 C ATOM 760 CG LYS A 48 -3.234 -8.521 7.022 1.00 14.14 C ATOM 761 CD LYS A 48 -4.703 -8.894 6.815 1.00 16.32 C ATOM 762 CE LYS A 48 -5.322 -9.744 7.927 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.721 -11.097 7.944 1.00 23.92 N ATOM 0 H LYS A 48 -2.225 -5.485 9.471 1.00 10.47 H new ATOM 0 HA LYS A 48 -0.995 -8.074 8.716 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -3.411 -8.214 9.142 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -3.704 -6.776 8.185 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -2.864 -7.984 6.149 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -2.634 -9.426 7.117 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -5.284 -7.977 6.715 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -4.795 -9.434 5.873 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -5.168 -9.259 8.891 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -6.399 -9.820 7.777 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -5.165 -11.665 8.694 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -4.875 -11.557 7.024 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -3.700 -11.021 8.126 1.00 23.92 H new ATOM 777 N GLN A 49 0.123 -7.122 6.897 1.00 8.89 N ATOM 778 CA GLN A 49 0.843 -6.870 5.688 1.00 7.18 C ATOM 779 C GLN A 49 0.082 -7.446 4.544 1.00 8.23 C ATOM 780 O GLN A 49 -0.449 -8.547 4.685 1.00 9.70 O ATOM 781 CB GLN A 49 2.283 -7.411 5.667 1.00 11.67 C ATOM 782 CG GLN A 49 2.500 -8.909 5.890 1.00 15.82 C ATOM 783 CD GLN A 49 3.955 -9.223 6.209 1.00 20.21 C ATOM 784 OE1 GLN A 49 4.768 -9.559 5.349 1.00 23.23 O ATOM 785 NE2 GLN A 49 4.404 -9.032 7.478 1.00 20.67 N ATOM 0 H GLN A 49 0.587 -7.828 7.468 1.00 8.89 H new ATOM 0 HA GLN A 49 0.936 -5.787 5.612 1.00 7.18 H new ATOM 0 HB2 GLN A 49 2.721 -7.152 4.703 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.850 -6.876 6.429 1.00 11.67 H new ATOM 0 HG2 GLN A 49 1.866 -9.251 6.708 1.00 15.82 H new ATOM 0 HG3 GLN A 49 2.196 -9.458 4.999 1.00 15.82 H new ATOM 0 HE21 GLN A 49 3.754 -8.753 8.213 1.00 20.67 H new ATOM 0 HE22 GLN A 49 5.391 -9.168 7.695 1.00 20.67 H new ATOM 794 N LEU A 50 -0.052 -6.654 3.465 1.00 6.51 N ATOM 795 CA LEU A 50 -0.793 -7.030 2.301 1.00 7.41 C ATOM 796 C LEU A 50 0.076 -7.615 1.241 1.00 8.27 C ATOM 797 O LEU A 50 1.095 -6.977 0.982 1.00 8.34 O ATOM 798 CB LEU A 50 -1.494 -5.802 1.697 1.00 7.13 C ATOM 799 CG LEU A 50 -2.541 -5.095 2.575 1.00 7.53 C ATOM 800 CD1 LEU A 50 -3.114 -6.012 3.668 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.143 -3.711 3.115 1.00 8.14 C ATOM 0 H LEU A 50 0.367 -5.726 3.400 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.515 -7.779 2.626 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.729 -5.073 1.428 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.980 -6.110 0.771 1.00 7.13 H new ATOM 0 HG LEU A 50 -3.347 -4.873 1.876 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -3.847 -5.461 4.257 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -3.594 -6.874 3.205 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.307 -6.351 4.318 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.956 -3.309 3.719 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -1.247 -3.804 3.728 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.944 -3.038 2.281 1.00 8.14 H new ATOM 813 N GLU A 51 -0.261 -8.698 0.519 1.00 9.43 N ATOM 814 CA GLU A 51 0.566 -9.138 -0.562 1.00 11.90 C ATOM 815 C GLU A 51 0.154 -8.436 -1.809 1.00 11.49 C ATOM 816 O GLU A 51 -1.024 -8.388 -2.163 1.00 9.88 O ATOM 817 CB GLU A 51 0.450 -10.661 -0.748 1.00 16.56 C ATOM 818 CG GLU A 51 1.413 -11.270 -1.769 1.00 26.06 C ATOM 819 CD GLU A 51 1.456 -12.790 -1.829 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.409 -13.385 -2.200 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.520 -13.439 -1.641 1.00 32.13 O ATOM 0 H GLU A 51 -1.095 -9.263 0.680 1.00 9.43 H new ATOM 0 HA GLU A 51 1.606 -8.902 -0.336 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.617 -11.142 0.216 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.570 -10.897 -1.050 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.146 -10.896 -2.757 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.418 -10.907 -1.551 1.00 26.06 H new ATOM 828 N ASP A 52 1.170 -8.048 -2.600 1.00 12.71 N ATOM 829 CA ASP A 52 1.301 -7.485 -3.908 1.00 16.56 C ATOM 830 C ASP A 52 0.241 -7.933 -4.854 1.00 15.83 C ATOM 831 O ASP A 52 -0.592 -7.076 -5.145 1.00 17.21 O ATOM 832 CB ASP A 52 2.709 -7.777 -4.455 1.00 21.05 C ATOM 833 CG ASP A 52 3.705 -6.988 -3.617 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.115 -7.554 -2.570 1.00 28.37 O ATOM 835 OD2 ASP A 52 4.158 -5.900 -4.064 1.00 25.82 O ATOM 0 H ASP A 52 2.110 -8.162 -2.220 1.00 12.71 H new ATOM 0 HA ASP A 52 1.164 -6.408 -3.816 1.00 16.56 H new ATOM 0 HB2 ASP A 52 2.926 -8.844 -4.402 1.00 21.05 H new ATOM 0 HB3 ASP A 52 2.779 -7.489 -5.504 1.00 21.05 H new ATOM 840 N GLY A 53 0.293 -9.179 -5.356 1.00 15.00 N ATOM 841 CA GLY A 53 -0.625 -9.518 -6.400 1.00 11.77 C ATOM 842 C GLY A 53 -1.966 -9.940 -5.906 1.00 11.10 C ATOM 843 O GLY A 53 -2.627 -10.736 -6.571 1.00 11.25 O ATOM 0 H GLY A 53 0.932 -9.917 -5.061 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -0.745 -8.658 -7.059 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -0.199 -10.323 -6.999 1.00 11.77 H new ATOM 847 N ARG A 54 -2.502 -9.216 -4.907 1.00 8.53 N ATOM 848 CA ARG A 54 -3.814 -9.355 -4.355 1.00 9.05 C ATOM 849 C ARG A 54 -4.434 -8.001 -4.309 1.00 8.96 C ATOM 850 O ARG A 54 -3.652 -7.052 -4.344 1.00 11.60 O ATOM 851 CB ARG A 54 -3.796 -10.053 -2.985 1.00 7.97 C ATOM 852 CG ARG A 54 -2.831 -11.231 -2.835 1.00 9.62 C ATOM 853 CD ARG A 54 -3.311 -12.337 -1.894 1.00 12.20 C ATOM 854 NE ARG A 54 -2.204 -13.290 -1.597 1.00 18.23 N ATOM 855 CZ ARG A 54 -2.296 -14.521 -1.014 1.00 22.08 C ATOM 856 NH1 ARG A 54 -3.430 -15.138 -0.571 1.00 23.38 N ATOM 857 NH2 ARG A 54 -1.157 -15.273 -0.999 1.00 25.50 N ATOM 0 H ARG A 54 -1.973 -8.473 -4.449 1.00 8.53 H new ATOM 0 HA ARG A 54 -4.419 -10.006 -4.987 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.549 -9.310 -2.226 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.804 -10.407 -2.769 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.652 -11.663 -3.819 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -1.874 -10.855 -2.473 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -3.679 -11.898 -0.967 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -4.146 -12.871 -2.348 1.00 12.20 H new ATOM 0 HE ARG A 54 -1.267 -12.986 -1.861 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -4.333 -14.672 -0.662 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -3.375 -16.065 -0.149 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -0.298 -14.906 -1.410 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -1.164 -16.202 -0.577 1.00 25.50 H new ATOM 871 N THR A 55 -5.760 -7.780 -4.275 1.00 9.05 N ATOM 872 CA THR A 55 -6.391 -6.497 -4.254 1.00 9.03 C ATOM 873 C THR A 55 -6.559 -5.947 -2.880 1.00 8.15 C ATOM 874 O THR A 55 -6.352 -6.642 -1.887 1.00 5.91 O ATOM 875 CB THR A 55 -7.685 -6.467 -5.012 1.00 11.15 C ATOM 876 OG1 THR A 55 -8.586 -7.434 -4.492 1.00 11.95 O ATOM 877 CG2 THR A 55 -7.433 -6.902 -6.466 1.00 11.71 C ATOM 0 H THR A 55 -6.433 -8.546 -4.261 1.00 9.05 H new ATOM 0 HA THR A 55 -5.698 -5.838 -4.776 1.00 9.03 H new ATOM 0 HB THR A 55 -8.088 -5.457 -4.936 1.00 11.15 H new ATOM 0 HG1 THR A 55 -8.265 -8.333 -4.715 1.00 11.95 H new ATOM 0 HG21 THR A 55 -8.372 -6.881 -7.020 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.722 -6.220 -6.932 1.00 11.71 H new ATOM 0 HG23 THR A 55 -7.027 -7.913 -6.478 1.00 11.71 H new ATOM 885 N LEU A 56 -7.076 -4.709 -2.786 1.00 6.91 N ATOM 886 CA LEU A 56 -7.685 -4.048 -1.674 1.00 8.29 C ATOM 887 C LEU A 56 -8.940 -4.791 -1.364 1.00 8.05 C ATOM 888 O LEU A 56 -9.180 -5.094 -0.197 1.00 10.17 O ATOM 889 CB LEU A 56 -7.894 -2.586 -2.103 1.00 6.60 C ATOM 890 CG LEU A 56 -6.632 -1.707 -2.113 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.905 -0.475 -2.993 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.065 -1.358 -0.727 1.00 9.85 C ATOM 0 H LEU A 56 -7.063 -4.095 -3.600 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.091 -4.037 -0.760 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.328 -2.579 -3.103 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.626 -2.132 -1.435 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.822 -2.294 -2.545 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.020 0.161 -3.013 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.143 -0.797 -4.007 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.746 0.085 -2.584 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.177 -0.736 -0.843 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.816 -0.815 -0.153 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.799 -2.275 -0.201 1.00 9.85 H new ATOM 904 N SER A 57 -9.754 -5.201 -2.353 1.00 8.92 N ATOM 905 CA SER A 57 -10.949 -5.953 -2.121 1.00 9.00 C ATOM 906 C SER A 57 -10.742 -7.311 -1.543 1.00 9.44 C ATOM 907 O SER A 57 -11.539 -7.768 -0.726 1.00 10.91 O ATOM 908 CB SER A 57 -11.730 -6.209 -3.421 1.00 10.32 C ATOM 909 OG SER A 57 -12.975 -6.881 -3.302 1.00 13.59 O ATOM 0 H SER A 57 -9.578 -5.005 -3.338 1.00 8.92 H new ATOM 0 HA SER A 57 -11.483 -5.321 -1.412 1.00 9.00 H new ATOM 0 HB2 SER A 57 -11.908 -5.248 -3.904 1.00 10.32 H new ATOM 0 HB3 SER A 57 -11.094 -6.789 -4.090 1.00 10.32 H new ATOM 0 HG SER A 57 -13.377 -6.985 -4.190 1.00 13.59 H new ATOM 915 N ASP A 58 -9.637 -8.017 -1.841 1.00 9.11 N ATOM 916 CA ASP A 58 -9.257 -9.246 -1.215 1.00 7.91 C ATOM 917 C ASP A 58 -9.036 -9.108 0.252 1.00 9.12 C ATOM 918 O ASP A 58 -9.725 -9.823 0.979 1.00 8.61 O ATOM 919 CB ASP A 58 -7.936 -9.746 -1.822 1.00 8.41 C ATOM 920 CG ASP A 58 -8.187 -10.389 -3.179 1.00 11.50 C ATOM 921 OD1 ASP A 58 -8.915 -11.415 -3.252 1.00 10.05 O ATOM 922 OD2 ASP A 58 -7.584 -9.884 -4.163 1.00 11.70 O ATOM 0 H ASP A 58 -8.974 -7.715 -2.555 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.080 -9.941 -1.384 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -7.240 -8.914 -1.929 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.470 -10.467 -1.151 1.00 8.41 H new ATOM 927 N TYR A 59 -8.160 -8.188 0.692 1.00 7.97 N ATOM 928 CA TYR A 59 -8.126 -7.827 2.076 1.00 8.45 C ATOM 929 C TYR A 59 -9.268 -7.018 2.588 1.00 10.98 C ATOM 930 O TYR A 59 -9.072 -6.496 3.684 1.00 12.95 O ATOM 931 CB TYR A 59 -6.774 -7.138 2.324 1.00 7.94 C ATOM 932 CG TYR A 59 -5.568 -7.955 2.012 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.427 -9.018 2.872 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.664 -7.724 1.003 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.491 -9.973 2.551 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.756 -8.719 0.726 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.598 -9.834 1.515 1.00 6.76 C ATOM 938 OH TYR A 59 -2.498 -10.690 1.294 1.00 7.63 O ATOM 0 H TYR A 59 -7.486 -7.701 0.102 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.237 -8.746 2.651 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.737 -6.226 1.728 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.726 -6.837 3.371 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -6.028 -9.100 3.765 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.667 -6.797 0.449 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.456 -10.876 3.142 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.137 -8.620 -0.154 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.711 -11.588 1.624 1.00 7.63 H new ATOM 948 N ASN A 60 -10.426 -6.880 1.918 1.00 12.38 N ATOM 949 CA ASN A 60 -11.585 -6.137 2.305 1.00 13.94 C ATOM 950 C ASN A 60 -11.355 -4.801 2.923 1.00 14.16 C ATOM 951 O ASN A 60 -11.895 -4.390 3.949 1.00 14.26 O ATOM 952 CB ASN A 60 -12.390 -6.994 3.297 1.00 19.23 C ATOM 953 CG ASN A 60 -13.869 -6.639 3.336 1.00 22.65 C ATOM 954 OD1 ASN A 60 -14.376 -5.689 2.742 1.00 25.45 O ATOM 955 ND2 ASN A 60 -14.645 -7.428 4.127 1.00 24.09 N ATOM 0 H ASN A 60 -10.561 -7.335 1.015 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.107 -5.924 1.372 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -12.283 -8.045 3.029 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.968 -6.875 4.295 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -15.641 -7.230 4.225 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -14.231 -8.218 4.623 1.00 24.09 H new ATOM 962 N ILE A 61 -10.366 -4.090 2.352 1.00 11.08 N ATOM 963 CA ILE A 61 -9.953 -2.793 2.790 1.00 11.78 C ATOM 964 C ILE A 61 -10.908 -1.828 2.175 1.00 13.74 C ATOM 965 O ILE A 61 -11.083 -1.801 0.958 1.00 14.60 O ATOM 966 CB ILE A 61 -8.566 -2.494 2.303 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.630 -3.437 3.078 1.00 11.56 C ATOM 968 CG2 ILE A 61 -8.158 -1.020 2.457 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.133 -3.357 2.783 1.00 11.42 C ATOM 0 H ILE A 61 -9.833 -4.433 1.553 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.948 -2.730 3.878 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.507 -2.664 1.228 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.772 -3.249 4.142 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.954 -4.460 2.889 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -7.143 -0.882 2.083 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.843 -0.392 1.888 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -8.198 -0.739 3.509 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.601 -4.079 3.403 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.957 -3.582 1.731 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.772 -2.353 3.004 1.00 11.42 H new ATOM 981 N GLN A 62 -11.708 -1.087 2.962 1.00 13.97 N ATOM 982 CA GLN A 62 -12.671 -0.238 2.333 1.00 15.52 C ATOM 983 C GLN A 62 -12.126 1.148 2.273 1.00 13.94 C ATOM 984 O GLN A 62 -10.923 1.404 2.304 1.00 12.15 O ATOM 985 CB GLN A 62 -13.904 -0.420 3.235 1.00 19.53 C ATOM 986 CG GLN A 62 -14.795 -1.624 2.922 1.00 26.38 C ATOM 987 CD GLN A 62 -15.787 -1.825 4.060 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.385 -1.842 5.222 1.00 33.23 O ATOM 989 NE2 GLN A 62 -17.120 -1.736 3.805 1.00 32.71 N ATOM 0 H GLN A 62 -11.694 -1.072 3.982 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.921 -0.467 1.297 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.565 -0.504 4.267 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.512 0.482 3.171 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -15.327 -1.463 1.984 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -14.185 -2.518 2.793 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -17.455 -1.722 2.842 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -17.785 -1.683 4.577 1.00 32.71 H new ATOM 998 N LYS A 63 -13.068 2.107 2.306 1.00 11.73 N ATOM 999 CA LYS A 63 -12.720 3.457 1.987 1.00 11.97 C ATOM 1000 C LYS A 63 -12.003 4.108 3.120 1.00 10.41 C ATOM 1001 O LYS A 63 -12.173 3.672 4.257 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.872 4.421 1.657 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.941 4.555 2.744 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.244 5.207 2.275 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.339 5.291 3.339 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.668 5.606 4.620 1.00 25.97 N ATOM 0 H LYS A 63 -14.047 1.955 2.547 1.00 11.73 H new ATOM 0 HA LYS A 63 -12.121 3.317 1.087 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.453 5.408 1.458 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.352 4.087 0.737 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.167 3.564 3.138 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.532 5.140 3.568 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.023 6.214 1.921 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.628 4.647 1.422 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -18.067 6.061 3.084 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.883 4.349 3.409 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.381 5.872 5.329 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.144 4.771 4.952 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -16.007 6.396 4.480 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.195 5.148 2.847 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.685 6.089 3.796 1.00 10.94 C ATOM 1022 C GLU A 64 -9.759 5.469 4.785 1.00 9.74 C ATOM 1023 O GLU A 64 -9.349 6.046 5.791 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.732 7.012 4.440 1.00 18.31 C ATOM 1025 CG GLU A 64 -12.700 7.704 3.478 1.00 24.16 C ATOM 1026 CD GLU A 64 -13.878 8.142 4.336 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -14.602 7.272 4.889 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -14.147 9.360 4.519 1.00 31.72 O ATOM 0 H GLU A 64 -10.877 5.344 1.898 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.086 6.771 3.192 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.315 6.427 5.151 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -11.209 7.779 5.011 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -12.228 8.558 2.993 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -13.021 7.025 2.687 1.00 24.16 H new ATOM 1035 N SER A 65 -9.353 4.200 4.597 1.00 6.85 N ATOM 1036 CA SER A 65 -8.432 3.462 5.405 1.00 6.90 C ATOM 1037 C SER A 65 -7.018 3.927 5.454 1.00 4.72 C ATOM 1038 O SER A 65 -6.471 4.382 4.450 1.00 3.91 O ATOM 1039 CB SER A 65 -8.381 2.031 4.844 1.00 7.28 C ATOM 1040 OG SER A 65 -9.614 1.330 4.920 1.00 10.56 O ATOM 0 H SER A 65 -9.699 3.646 3.814 1.00 6.85 H new ATOM 0 HA SER A 65 -8.815 3.578 6.419 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.064 2.073 3.802 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.622 1.467 5.386 1.00 7.28 H new ATOM 0 HG SER A 65 -10.065 1.367 4.051 1.00 10.56 H new ATOM 1046 N THR A 66 -6.426 4.028 6.658 1.00 4.48 N ATOM 1047 CA THR A 66 -5.029 4.242 6.873 1.00 3.80 C ATOM 1048 C THR A 66 -4.164 3.030 6.822 1.00 4.60 C ATOM 1049 O THR A 66 -4.310 2.122 7.639 1.00 5.33 O ATOM 1050 CB THR A 66 -4.751 5.138 8.043 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.407 6.371 7.785 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.286 5.559 8.249 1.00 3.40 C ATOM 0 H THR A 66 -6.952 3.956 7.529 1.00 4.48 H new ATOM 0 HA THR A 66 -4.714 4.788 5.984 1.00 3.80 H new ATOM 0 HB THR A 66 -5.072 4.566 8.913 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.251 6.987 8.531 1.00 2.15 H new ATOM 0 HG21 THR A 66 -3.213 6.204 9.124 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.670 4.672 8.399 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.936 6.099 7.370 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.296 2.992 5.795 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.321 1.946 5.801 1.00 3.85 C ATOM 1062 C LEU A 67 -1.007 2.516 6.211 1.00 3.80 C ATOM 1063 O LEU A 67 -0.699 3.705 6.144 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.164 1.239 4.444 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.176 0.164 4.014 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -4.630 0.613 4.235 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.964 -0.149 2.523 1.00 8.12 C ATOM 0 H LEU A 67 -3.265 3.640 5.008 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.670 1.191 6.506 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -2.165 2.011 3.675 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.176 0.778 4.431 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.008 -0.721 4.628 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -5.308 -0.179 3.917 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.789 0.823 5.293 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.825 1.513 3.653 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.676 -0.911 2.206 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -3.116 0.757 1.936 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.949 -0.515 2.369 1.00 8.12 H new ATOM 1079 N HIS A 68 -0.142 1.634 6.743 1.00 2.94 N ATOM 1080 CA HIS A 68 1.102 1.974 7.360 1.00 4.17 C ATOM 1081 C HIS A 68 2.134 1.531 6.381 1.00 5.32 C ATOM 1082 O HIS A 68 2.149 0.398 5.902 1.00 7.70 O ATOM 1083 CB HIS A 68 1.275 1.236 8.699 1.00 5.57 C ATOM 1084 CG HIS A 68 0.407 1.654 9.849 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.362 2.979 10.233 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.274 0.941 10.785 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.414 3.062 11.346 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.779 1.844 11.698 1.00 16.30 N ATOM 0 H HIS A 68 -0.321 0.630 6.742 1.00 2.94 H new ATOM 0 HA HIS A 68 1.170 3.038 7.589 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.104 0.174 8.520 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.315 1.344 9.008 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.397 -0.132 10.809 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.686 3.974 11.857 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.344 1.608 12.514 1.00 16.30 H new ATOM 1096 N LEU A 69 3.090 2.371 5.945 1.00 5.29 N ATOM 1097 CA LEU A 69 4.100 1.926 5.036 1.00 3.97 C ATOM 1098 C LEU A 69 5.388 1.718 5.757 1.00 5.07 C ATOM 1099 O LEU A 69 5.988 2.629 6.326 1.00 4.34 O ATOM 1100 CB LEU A 69 4.186 2.969 3.910 1.00 6.08 C ATOM 1101 CG LEU A 69 5.455 2.787 3.060 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.798 1.464 2.354 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.667 3.909 2.030 1.00 6.87 C ATOM 0 H LEU A 69 3.164 3.351 6.219 1.00 5.29 H new ATOM 0 HA LEU A 69 3.857 0.959 4.596 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.306 2.888 3.272 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.177 3.970 4.340 1.00 6.08 H new ATOM 0 HG LEU A 69 6.139 2.805 3.909 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.739 1.573 1.815 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.894 0.670 3.095 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.004 1.210 1.651 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.580 3.717 1.466 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.818 3.941 1.347 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.754 4.865 2.546 1.00 6.87 H new ATOM 1115 N VAL A 70 5.881 0.478 5.588 1.00 4.29 N ATOM 1116 CA VAL A 70 7.015 0.024 6.332 1.00 6.26 C ATOM 1117 C VAL A 70 8.053 -0.097 5.270 1.00 9.22 C ATOM 1118 O VAL A 70 7.733 -0.426 4.129 1.00 9.36 O ATOM 1119 CB VAL A 70 6.803 -1.139 7.256 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.061 -1.489 8.068 1.00 9.76 C ATOM 1121 CG2 VAL A 70 5.610 -0.772 8.155 1.00 8.54 C ATOM 0 H VAL A 70 5.496 -0.208 4.939 1.00 4.29 H new ATOM 0 HA VAL A 70 7.318 0.713 7.121 1.00 6.26 H new ATOM 0 HB VAL A 70 6.592 -2.043 6.685 1.00 8.69 H new ATOM 0 HG11 VAL A 70 7.850 -2.337 8.719 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.873 -1.747 7.388 1.00 9.76 H new ATOM 0 HG13 VAL A 70 8.354 -0.631 8.673 1.00 9.76 H new ATOM 0 HG21 VAL A 70 5.413 -1.589 8.849 1.00 8.54 H new ATOM 0 HG22 VAL A 70 5.842 0.133 8.716 1.00 8.54 H new ATOM 0 HG23 VAL A 70 4.728 -0.600 7.537 1.00 8.54 H new ATOM 1131 N LEU A 71 9.328 0.145 5.624 1.00 12.71 N ATOM 1132 CA LEU A 71 10.419 -0.134 4.743 1.00 16.06 C ATOM 1133 C LEU A 71 10.922 -1.523 4.937 1.00 18.09 C ATOM 1134 O LEU A 71 11.186 -1.923 6.069 1.00 19.26 O ATOM 1135 CB LEU A 71 11.571 0.872 4.909 1.00 17.10 C ATOM 1136 CG LEU A 71 11.158 2.268 4.414 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.410 3.156 4.321 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.392 2.396 3.086 1.00 17.51 C ATOM 0 H LEU A 71 9.604 0.536 6.525 1.00 12.71 H new ATOM 0 HA LEU A 71 10.035 -0.035 3.728 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.864 0.926 5.958 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.443 0.528 4.352 1.00 17.10 H new ATOM 0 HG LEU A 71 10.429 2.576 5.164 1.00 19.37 H new ATOM 0 HD11 LEU A 71 12.127 4.149 3.971 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.873 3.237 5.305 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.119 2.713 3.622 1.00 19.57 H new ATOM 0 HD21 LEU A 71 10.180 3.447 2.888 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.997 1.989 2.276 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.455 1.843 3.152 1.00 17.51 H new ATOM 1150 N ARG A 72 11.097 -2.255 3.822 1.00 21.47 N ATOM 1151 CA ARG A 72 11.399 -3.652 3.835 1.00 25.83 C ATOM 1152 C ARG A 72 12.796 -3.933 3.400 1.00 27.74 C ATOM 1153 O ARG A 72 13.223 -3.424 2.364 1.00 30.65 O ATOM 1154 CB ARG A 72 10.346 -4.316 2.931 1.00 28.49 C ATOM 1155 CG ARG A 72 10.349 -5.844 3.005 1.00 31.79 C ATOM 1156 CD ARG A 72 9.597 -6.553 1.877 1.00 34.05 C ATOM 1157 NE ARG A 72 9.680 -8.040 1.830 1.00 35.08 N ATOM 1158 CZ ARG A 72 9.093 -8.866 0.915 1.00 34.67 C ATOM 1159 NH1 ARG A 72 8.429 -8.366 -0.168 1.00 35.02 N ATOM 1160 NH2 ARG A 72 9.187 -10.223 1.021 1.00 34.97 N ATOM 0 H ARG A 72 11.026 -1.863 2.883 1.00 21.47 H new ATOM 0 HA ARG A 72 11.351 -4.058 4.845 1.00 25.83 H new ATOM 0 HB2 ARG A 72 9.358 -3.949 3.209 1.00 28.49 H new ATOM 0 HB3 ARG A 72 10.521 -4.010 1.899 1.00 28.49 H new ATOM 0 HG2 ARG A 72 11.383 -6.190 3.004 1.00 31.79 H new ATOM 0 HG3 ARG A 72 9.913 -6.146 3.957 1.00 31.79 H new ATOM 0 HD2 ARG A 72 8.545 -6.276 1.946 1.00 34.05 H new ATOM 0 HD3 ARG A 72 9.967 -6.164 0.928 1.00 34.05 H new ATOM 0 HE ARG A 72 10.234 -8.489 2.559 1.00 35.08 H new ATOM 0 HH11 ARG A 72 8.364 -7.357 -0.306 1.00 35.02 H new ATOM 0 HH12 ARG A 72 7.998 -9.001 -0.840 1.00 35.02 H new ATOM 0 HH21 ARG A 72 9.704 -10.639 1.796 1.00 34.97 H new ATOM 0 HH22 ARG A 72 8.740 -10.821 0.326 1.00 34.97 H new ATOM 1174 N LEU A 73 13.618 -4.748 4.085 1.00 28.93 N ATOM 1175 CA LEU A 73 14.955 -5.079 3.700 1.00 30.76 C ATOM 1176 C LEU A 73 14.886 -6.341 2.911 1.00 32.18 C ATOM 1177 O LEU A 73 13.901 -7.069 2.798 1.00 32.31 O ATOM 1178 CB LEU A 73 15.884 -5.337 4.899 1.00 30.53 C ATOM 1179 CG LEU A 73 16.248 -4.173 5.836 1.00 30.16 C ATOM 1180 CD1 LEU A 73 16.737 -4.744 7.177 1.00 29.11 C ATOM 1181 CD2 LEU A 73 17.236 -3.201 5.169 1.00 29.57 C ATOM 0 H LEU A 73 13.334 -5.200 4.954 1.00 28.93 H new ATOM 0 HA LEU A 73 15.361 -4.236 3.141 1.00 30.76 H new ATOM 0 HB2 LEU A 73 15.424 -6.115 5.508 1.00 30.53 H new ATOM 0 HB3 LEU A 73 16.816 -5.746 4.509 1.00 30.53 H new ATOM 0 HG LEU A 73 15.366 -3.568 6.044 1.00 30.16 H new ATOM 0 HD11 LEU A 73 16.997 -3.925 7.848 1.00 29.11 H new ATOM 0 HD12 LEU A 73 15.946 -5.344 7.627 1.00 29.11 H new ATOM 0 HD13 LEU A 73 17.615 -5.368 7.008 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.471 -2.391 5.859 1.00 29.57 H new ATOM 0 HD22 LEU A 73 18.151 -3.734 4.909 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.787 -2.789 4.265 1.00 29.57 H new ATOM 1193 N ARG A 74 15.964 -6.603 2.152 1.00 33.82 N ATOM 1194 CA ARG A 74 16.046 -7.811 1.392 1.00 35.33 C ATOM 1195 C ARG A 74 16.300 -8.957 2.310 1.00 36.22 C ATOM 1196 O ARG A 74 16.914 -8.834 3.369 1.00 36.70 O ATOM 1197 CB ARG A 74 17.152 -7.789 0.323 1.00 36.91 C ATOM 1198 CG ARG A 74 16.797 -6.751 -0.744 1.00 38.62 C ATOM 1199 CD ARG A 74 15.821 -7.143 -1.855 1.00 39.75 C ATOM 1200 NE ARG A 74 14.469 -6.968 -1.254 1.00 41.13 N ATOM 1201 CZ ARG A 74 13.343 -7.606 -1.690 1.00 41.91 C ATOM 1202 NH1 ARG A 74 13.340 -8.443 -2.769 1.00 42.75 N ATOM 1203 NH2 ARG A 74 12.117 -7.233 -1.221 1.00 41.93 N ATOM 0 H ARG A 74 16.771 -5.986 2.064 1.00 33.82 H new ATOM 0 HA ARG A 74 15.093 -7.914 0.873 1.00 35.33 H new ATOM 0 HB2 ARG A 74 18.111 -7.546 0.780 1.00 36.91 H new ATOM 0 HB3 ARG A 74 17.256 -8.775 -0.131 1.00 36.91 H new ATOM 0 HG2 ARG A 74 16.385 -5.881 -0.234 1.00 38.62 H new ATOM 0 HG3 ARG A 74 17.726 -6.433 -1.217 1.00 38.62 H new ATOM 0 HD2 ARG A 74 15.948 -6.511 -2.734 1.00 39.75 H new ATOM 0 HD3 ARG A 74 15.981 -8.172 -2.177 1.00 39.75 H new ATOM 0 HE ARG A 74 14.378 -6.329 -0.464 1.00 41.13 H new ATOM 0 HH11 ARG A 74 14.203 -8.613 -3.285 1.00 42.75 H new ATOM 0 HH12 ARG A 74 12.475 -8.898 -3.059 1.00 42.75 H new ATOM 0 HH21 ARG A 74 12.039 -6.475 -0.543 1.00 41.93 H new ATOM 0 HH22 ARG A 74 11.278 -7.712 -1.549 1.00 41.93 H new ATOM 1217 N GLY A 75 15.948 -10.163 1.830 1.00 36.31 N ATOM 1218 CA GLY A 75 16.177 -11.412 2.486 1.00 36.07 C ATOM 1219 C GLY A 75 15.075 -11.697 3.448 1.00 36.16 C ATOM 1220 O GLY A 75 15.346 -12.171 4.550 1.00 36.26 O ATOM 0 H GLY A 75 15.476 -10.272 0.932 1.00 36.31 H new ATOM 0 HA2 GLY A 75 16.242 -12.212 1.749 1.00 36.07 H new ATOM 0 HA3 GLY A 75 17.131 -11.385 3.012 1.00 36.07 H new ATOM 1224 N GLY A 76 13.860 -11.591 2.880 1.00 36.05 N ATOM 1225 CA GLY A 76 12.717 -11.853 3.698 1.00 36.19 C ATOM 1226 C GLY A 76 11.411 -11.365 3.089 1.00 36.20 C ATOM 1227 O GLY A 76 11.193 -10.125 3.037 1.00 36.13 O ATOM 1228 OXT GLY A 76 10.710 -12.203 2.462 1.00 36.27 O ATOM 0 H GLY A 76 13.672 -11.339 1.910 1.00 36.05 H new ATOM 0 HA2 GLY A 76 12.647 -12.926 3.877 1.00 36.19 H new ATOM 0 HA3 GLY A 76 12.857 -11.376 4.668 1.00 36.19 H new TER 1232 GLY A 76