USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 133:sc= 1.15 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.903 USER MOD Set 2.1: A 25 ASN : amide:sc= 0.0149 K(o=0.074,f=-1.8!) USER MOD Set 2.2: A 29 LYS NZ :NH3+ -122:sc= 0.0594 (180deg=0) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.0785 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0808 USER MOD Single : A 1 MET CE :methyl 175:sc= 0 (180deg=-0.0396) USER MOD Single : A 1 MET N :NH3+ 149:sc= 1.26 (180deg=1.13) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.16 (180deg=1.11) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0313 USER MOD Single : A 27 LYS NZ :NH3+ 128:sc= 1.1 (180deg=0.623) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc=-0.00527 K(o=-0.0053,f=-1.4!) USER MOD Single : A 41 GLN : amide:sc= 1.19 K(o=1.2,f=-7.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.0358 K(o=0.036,f=-4.7!) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.277 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -124:sc= 0.298 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.575 K(o=0.57,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.884 5.368 -3.067 1.00 9.67 N ATOM 2 CA MET A 1 -11.545 5.748 -1.677 1.00 10.38 C ATOM 3 C MET A 1 -10.110 6.142 -1.590 1.00 9.62 C ATOM 4 O MET A 1 -9.243 5.637 -2.301 1.00 9.62 O ATOM 5 CB MET A 1 -12.076 4.829 -0.564 1.00 13.77 C ATOM 6 CG MET A 1 -11.406 3.463 -0.405 1.00 16.29 C ATOM 7 SD MET A 1 -10.083 3.473 0.843 1.00 17.17 S ATOM 8 CE MET A 1 -10.073 1.694 1.206 1.00 16.11 C ATOM 0 H1 MET A 1 -12.629 4.643 -3.057 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.223 6.205 -3.583 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.038 4.989 -3.539 1.00 9.67 H new ATOM 0 HA MET A 1 -12.130 6.637 -1.441 1.00 10.38 H new ATOM 0 HB2 MET A 1 -11.988 5.361 0.383 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.139 4.665 -0.740 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.157 2.724 -0.126 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.993 3.151 -1.364 1.00 16.29 H new ATOM 0 HE1 MET A 1 -9.259 1.468 1.895 1.00 16.11 H new ATOM 0 HE2 MET A 1 -11.022 1.410 1.660 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.931 1.135 0.281 1.00 16.11 H new ATOM 20 N GLN A 2 -9.777 7.104 -0.711 1.00 9.27 N ATOM 21 CA GLN A 2 -8.495 7.667 -0.423 1.00 9.07 C ATOM 22 C GLN A 2 -7.751 6.930 0.638 1.00 8.72 C ATOM 23 O GLN A 2 -8.154 6.962 1.799 1.00 8.22 O ATOM 24 CB GLN A 2 -8.665 9.149 -0.047 1.00 14.46 C ATOM 25 CG GLN A 2 -7.366 9.917 0.206 1.00 17.01 C ATOM 26 CD GLN A 2 -7.675 11.285 0.799 1.00 20.10 C ATOM 27 OE1 GLN A 2 -7.772 11.419 2.017 1.00 21.89 O ATOM 28 NE2 GLN A 2 -7.838 12.329 -0.057 1.00 19.49 N ATOM 0 H GLN A 2 -10.498 7.537 -0.134 1.00 9.27 H new ATOM 0 HA GLN A 2 -7.888 7.577 -1.324 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -9.212 9.648 -0.847 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.283 9.210 0.849 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -6.727 9.353 0.886 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -6.815 10.032 -0.727 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -7.751 12.182 -1.063 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -8.048 13.259 0.307 1.00 19.49 H new ATOM 37 N ILE A 3 -6.595 6.298 0.369 1.00 5.87 N ATOM 38 CA ILE A 3 -5.670 5.799 1.338 1.00 5.07 C ATOM 39 C ILE A 3 -4.483 6.693 1.234 1.00 4.01 C ATOM 40 O ILE A 3 -4.334 7.437 0.266 1.00 4.61 O ATOM 41 CB ILE A 3 -5.285 4.353 1.222 1.00 6.55 C ATOM 42 CG1 ILE A 3 -4.542 3.997 -0.076 1.00 4.72 C ATOM 43 CG2 ILE A 3 -6.521 3.465 1.444 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.071 2.544 -0.109 1.00 10.83 C ATOM 0 H ILE A 3 -6.287 6.125 -0.588 1.00 5.87 H new ATOM 0 HA ILE A 3 -6.152 5.816 2.316 1.00 5.07 H new ATOM 0 HB ILE A 3 -4.556 4.158 2.009 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.198 4.181 -0.927 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -3.681 4.656 -0.189 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -6.236 2.416 1.359 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -6.929 3.650 2.438 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.276 3.698 0.693 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -3.553 2.351 -1.049 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.391 2.363 0.724 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -4.932 1.881 -0.026 1.00 10.83 H new ATOM 56 N PHE A 4 -3.516 6.573 2.162 1.00 4.55 N ATOM 57 CA PHE A 4 -2.240 7.216 2.212 1.00 4.68 C ATOM 58 C PHE A 4 -1.225 6.126 2.239 1.00 5.30 C ATOM 59 O PHE A 4 -1.482 5.030 2.736 1.00 5.58 O ATOM 60 CB PHE A 4 -2.000 8.020 3.501 1.00 4.83 C ATOM 61 CG PHE A 4 -3.004 9.114 3.624 1.00 7.97 C ATOM 62 CD1 PHE A 4 -3.109 10.095 2.667 1.00 8.34 C ATOM 63 CD2 PHE A 4 -3.852 9.076 4.706 1.00 6.69 C ATOM 64 CE1 PHE A 4 -4.131 11.012 2.736 1.00 10.61 C ATOM 65 CE2 PHE A 4 -4.781 10.078 4.861 1.00 9.10 C ATOM 66 CZ PHE A 4 -4.943 10.991 3.846 1.00 8.90 C ATOM 0 H PHE A 4 -3.647 5.956 2.964 1.00 4.55 H new ATOM 0 HA PHE A 4 -2.183 7.897 1.363 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -2.064 7.360 4.366 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -0.994 8.440 3.494 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -2.390 10.145 1.863 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -3.789 8.271 5.423 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -4.291 11.727 1.943 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -5.372 10.146 5.762 1.00 9.10 H new ATOM 0 HZ PHE A 4 -5.737 11.719 3.923 1.00 8.90 H new ATOM 76 N VAL A 5 -0.033 6.331 1.651 1.00 4.44 N ATOM 77 CA VAL A 5 1.054 5.408 1.756 1.00 3.87 C ATOM 78 C VAL A 5 2.202 6.251 2.194 1.00 4.93 C ATOM 79 O VAL A 5 2.624 7.216 1.559 1.00 6.84 O ATOM 80 CB VAL A 5 1.436 4.690 0.495 1.00 2.99 C ATOM 81 CG1 VAL A 5 2.588 3.685 0.660 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.147 4.053 -0.052 1.00 9.13 C ATOM 0 H VAL A 5 0.180 7.156 1.090 1.00 4.44 H new ATOM 0 HA VAL A 5 0.764 4.606 2.435 1.00 3.87 H new ATOM 0 HB VAL A 5 1.850 5.401 -0.220 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.798 3.212 -0.299 1.00 5.28 H new ATOM 0 HG12 VAL A 5 3.479 4.207 1.011 1.00 5.28 H new ATOM 0 HG13 VAL A 5 2.305 2.923 1.386 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.370 3.516 -0.974 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.257 3.358 0.685 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -0.587 4.833 -0.255 1.00 9.13 H new ATOM 92 N LYS A 6 2.786 5.916 3.359 1.00 6.04 N ATOM 93 CA LYS A 6 3.779 6.650 4.080 1.00 6.12 C ATOM 94 C LYS A 6 5.131 6.058 3.879 1.00 6.57 C ATOM 95 O LYS A 6 5.327 4.862 4.087 1.00 5.76 O ATOM 96 CB LYS A 6 3.460 6.577 5.583 1.00 7.45 C ATOM 97 CG LYS A 6 4.453 7.265 6.521 1.00 11.12 C ATOM 98 CD LYS A 6 3.795 6.970 7.870 1.00 14.54 C ATOM 99 CE LYS A 6 4.565 7.587 9.040 1.00 18.84 C ATOM 100 NZ LYS A 6 4.082 6.955 10.288 1.00 20.55 N ATOM 0 H LYS A 6 2.538 5.050 3.838 1.00 6.04 H new ATOM 0 HA LYS A 6 3.773 7.678 3.717 1.00 6.12 H new ATOM 0 HB2 LYS A 6 2.476 7.016 5.745 1.00 7.45 H new ATOM 0 HB3 LYS A 6 3.392 5.527 5.868 1.00 7.45 H new ATOM 0 HG2 LYS A 6 5.456 6.845 6.446 1.00 11.12 H new ATOM 0 HG3 LYS A 6 4.539 8.334 6.325 1.00 11.12 H new ATOM 0 HD2 LYS A 6 2.775 7.355 7.866 1.00 14.54 H new ATOM 0 HD3 LYS A 6 3.728 5.891 8.011 1.00 14.54 H new ATOM 0 HE2 LYS A 6 5.636 7.424 8.920 1.00 18.84 H new ATOM 0 HE3 LYS A 6 4.408 8.665 9.073 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 4.591 7.358 11.101 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 3.063 7.132 10.395 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 4.252 5.930 10.246 1.00 20.55 H new ATOM 114 N THR A 7 6.136 6.858 3.479 1.00 7.41 N ATOM 115 CA THR A 7 7.445 6.398 3.131 1.00 7.48 C ATOM 116 C THR A 7 8.301 6.385 4.351 1.00 8.75 C ATOM 117 O THR A 7 7.968 6.812 5.455 1.00 8.58 O ATOM 118 CB THR A 7 8.180 7.068 2.008 1.00 9.61 C ATOM 119 OG1 THR A 7 8.703 8.347 2.338 1.00 11.78 O ATOM 120 CG2 THR A 7 7.328 7.159 0.731 1.00 9.17 C ATOM 0 H THR A 7 6.032 7.869 3.395 1.00 7.41 H new ATOM 0 HA THR A 7 7.250 5.407 2.722 1.00 7.48 H new ATOM 0 HB THR A 7 9.035 6.419 1.818 1.00 9.61 H new ATOM 0 HG1 THR A 7 9.169 8.721 1.561 1.00 11.78 H new ATOM 0 HG21 THR A 7 7.901 7.651 -0.055 1.00 9.17 H new ATOM 0 HG22 THR A 7 7.053 6.156 0.405 1.00 9.17 H new ATOM 0 HG23 THR A 7 6.425 7.734 0.936 1.00 9.17 H new ATOM 128 N LEU A 8 9.481 5.757 4.201 1.00 9.84 N ATOM 129 CA LEU A 8 10.622 5.839 5.058 1.00 14.15 C ATOM 130 C LEU A 8 11.083 7.219 5.382 1.00 17.37 C ATOM 131 O LEU A 8 11.352 7.450 6.560 1.00 17.01 O ATOM 132 CB LEU A 8 11.759 5.073 4.361 1.00 16.63 C ATOM 133 CG LEU A 8 11.468 3.565 4.266 1.00 18.88 C ATOM 134 CD1 LEU A 8 12.362 2.866 3.228 1.00 18.59 C ATOM 135 CD2 LEU A 8 11.523 2.781 5.587 1.00 19.31 C ATOM 0 H LEU A 8 9.649 5.137 3.409 1.00 9.84 H new ATOM 0 HA LEU A 8 10.334 5.413 6.019 1.00 14.15 H new ATOM 0 HB2 LEU A 8 11.907 5.477 3.359 1.00 16.63 H new ATOM 0 HB3 LEU A 8 12.689 5.229 4.908 1.00 16.63 H new ATOM 0 HG LEU A 8 10.426 3.545 3.948 1.00 18.88 H new ATOM 0 HD11 LEU A 8 12.120 1.804 3.196 1.00 18.59 H new ATOM 0 HD12 LEU A 8 12.192 3.306 2.246 1.00 18.59 H new ATOM 0 HD13 LEU A 8 13.409 2.992 3.505 1.00 18.59 H new ATOM 0 HD21 LEU A 8 11.302 1.731 5.396 1.00 19.31 H new ATOM 0 HD22 LEU A 8 12.519 2.869 6.021 1.00 19.31 H new ATOM 0 HD23 LEU A 8 10.787 3.187 6.282 1.00 19.31 H new ATOM 147 N THR A 9 11.075 8.130 4.393 1.00 18.33 N ATOM 148 CA THR A 9 11.781 9.364 4.543 1.00 19.24 C ATOM 149 C THR A 9 10.895 10.453 5.044 1.00 19.48 C ATOM 150 O THR A 9 11.061 10.914 6.173 1.00 23.14 O ATOM 151 CB THR A 9 12.478 9.858 3.310 1.00 18.97 C ATOM 152 OG1 THR A 9 11.638 9.940 2.168 1.00 20.24 O ATOM 153 CG2 THR A 9 13.598 8.878 2.922 1.00 19.70 C ATOM 0 H THR A 9 10.589 8.016 3.504 1.00 18.33 H new ATOM 0 HA THR A 9 12.552 9.121 5.274 1.00 19.24 H new ATOM 0 HB THR A 9 12.838 10.854 3.567 1.00 18.97 H new ATOM 0 HG1 THR A 9 12.156 10.269 1.404 1.00 20.24 H new ATOM 0 HG21 THR A 9 14.103 9.239 2.026 1.00 19.70 H new ATOM 0 HG22 THR A 9 14.316 8.805 3.739 1.00 19.70 H new ATOM 0 HG23 THR A 9 13.170 7.895 2.726 1.00 19.70 H new ATOM 161 N GLY A 10 9.965 10.971 4.223 1.00 19.43 N ATOM 162 CA GLY A 10 9.034 11.988 4.602 1.00 18.74 C ATOM 163 C GLY A 10 8.113 12.461 3.530 1.00 17.62 C ATOM 164 O GLY A 10 7.849 13.653 3.380 1.00 19.74 O ATOM 0 H GLY A 10 9.857 10.669 3.255 1.00 19.43 H new ATOM 0 HA2 GLY A 10 8.433 11.613 5.431 1.00 18.74 H new ATOM 0 HA3 GLY A 10 9.594 12.845 4.977 1.00 18.74 H new ATOM 168 N LYS A 11 7.480 11.511 2.820 1.00 13.56 N ATOM 169 CA LYS A 11 6.419 11.800 1.906 1.00 11.91 C ATOM 170 C LYS A 11 5.112 11.163 2.229 1.00 10.18 C ATOM 171 O LYS A 11 5.026 10.026 2.691 1.00 9.10 O ATOM 172 CB LYS A 11 6.914 11.460 0.490 1.00 13.43 C ATOM 173 CG LYS A 11 6.065 11.973 -0.676 1.00 16.69 C ATOM 174 CD LYS A 11 6.675 11.642 -2.039 1.00 17.92 C ATOM 175 CE LYS A 11 6.723 12.823 -3.011 1.00 20.81 C ATOM 176 NZ LYS A 11 7.606 12.493 -4.152 1.00 21.93 N ATOM 0 H LYS A 11 7.710 10.519 2.882 1.00 13.56 H new ATOM 0 HA LYS A 11 6.186 12.862 1.987 1.00 11.91 H new ATOM 0 HB2 LYS A 11 7.923 11.858 0.377 1.00 13.43 H new ATOM 0 HB3 LYS A 11 6.988 10.376 0.406 1.00 13.43 H new ATOM 0 HG2 LYS A 11 5.068 11.538 -0.613 1.00 16.69 H new ATOM 0 HG3 LYS A 11 5.948 13.053 -0.587 1.00 16.69 H new ATOM 0 HD2 LYS A 11 7.688 11.268 -1.890 1.00 17.92 H new ATOM 0 HD3 LYS A 11 6.101 10.835 -2.494 1.00 17.92 H new ATOM 0 HE2 LYS A 11 5.720 13.053 -3.370 1.00 20.81 H new ATOM 0 HE3 LYS A 11 7.090 13.713 -2.500 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 7.664 13.309 -4.794 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 8.557 12.262 -3.800 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 7.219 11.676 -4.666 1.00 21.93 H new ATOM 190 N THR A 12 3.940 11.803 2.068 1.00 9.63 N ATOM 191 CA THR A 12 2.639 11.234 2.240 1.00 9.85 C ATOM 192 C THR A 12 2.036 10.999 0.898 1.00 11.66 C ATOM 193 O THR A 12 1.623 11.902 0.172 1.00 12.33 O ATOM 194 CB THR A 12 1.588 12.041 2.942 1.00 10.85 C ATOM 195 OG1 THR A 12 2.187 12.412 4.175 1.00 10.91 O ATOM 196 CG2 THR A 12 0.369 11.152 3.243 1.00 9.63 C ATOM 0 H THR A 12 3.900 12.786 1.799 1.00 9.63 H new ATOM 0 HA THR A 12 2.858 10.364 2.858 1.00 9.85 H new ATOM 0 HB THR A 12 1.259 12.893 2.348 1.00 10.85 H new ATOM 0 HG1 THR A 12 1.555 12.950 4.697 1.00 10.91 H new ATOM 0 HG21 THR A 12 -0.393 11.741 3.753 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.037 10.763 2.309 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.673 10.321 3.880 1.00 9.63 H new ATOM 204 N ILE A 13 1.929 9.766 0.372 1.00 10.42 N ATOM 205 CA ILE A 13 1.527 9.450 -0.963 1.00 11.84 C ATOM 206 C ILE A 13 0.050 9.253 -0.958 1.00 10.55 C ATOM 207 O ILE A 13 -0.406 8.170 -0.593 1.00 11.92 O ATOM 208 CB ILE A 13 2.197 8.238 -1.540 1.00 14.86 C ATOM 209 CG1 ILE A 13 3.725 8.401 -1.581 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.661 7.989 -2.960 1.00 17.08 C ATOM 211 CD1 ILE A 13 4.395 7.030 -1.651 1.00 16.46 C ATOM 0 H ILE A 13 2.139 8.931 0.920 1.00 10.42 H new ATOM 0 HA ILE A 13 1.831 10.280 -1.601 1.00 11.84 H new ATOM 0 HB ILE A 13 1.972 7.386 -0.899 1.00 14.86 H new ATOM 0 HG12 ILE A 13 4.012 9.000 -2.445 1.00 14.87 H new ATOM 0 HG13 ILE A 13 4.066 8.937 -0.695 1.00 14.87 H new ATOM 0 HG21 ILE A 13 2.146 7.109 -3.383 1.00 17.08 H new ATOM 0 HG22 ILE A 13 0.584 7.826 -2.919 1.00 17.08 H new ATOM 0 HG23 ILE A 13 1.873 8.856 -3.586 1.00 17.08 H new ATOM 0 HD11 ILE A 13 5.477 7.155 -1.680 1.00 16.46 H new ATOM 0 HD12 ILE A 13 4.120 6.446 -0.773 1.00 16.46 H new ATOM 0 HD13 ILE A 13 4.066 6.510 -2.550 1.00 16.46 H new ATOM 223 N THR A 14 -0.768 10.189 -1.471 1.00 9.39 N ATOM 224 CA THR A 14 -2.192 10.079 -1.547 1.00 9.63 C ATOM 225 C THR A 14 -2.719 9.307 -2.708 1.00 11.20 C ATOM 226 O THR A 14 -2.254 9.583 -3.813 1.00 11.63 O ATOM 227 CB THR A 14 -2.851 11.421 -1.670 1.00 10.38 C ATOM 228 OG1 THR A 14 -2.335 12.327 -0.706 1.00 16.30 O ATOM 229 CG2 THR A 14 -4.372 11.440 -1.444 1.00 11.66 C ATOM 0 H THR A 14 -0.418 11.068 -1.852 1.00 9.39 H new ATOM 0 HA THR A 14 -2.425 9.558 -0.619 1.00 9.63 H new ATOM 0 HB THR A 14 -2.639 11.699 -2.702 1.00 10.38 H new ATOM 0 HG1 THR A 14 -2.777 13.196 -0.805 1.00 16.30 H new ATOM 0 HG21 THR A 14 -4.744 12.458 -1.557 1.00 11.66 H new ATOM 0 HG22 THR A 14 -4.857 10.794 -2.176 1.00 11.66 H new ATOM 0 HG23 THR A 14 -4.595 11.081 -0.439 1.00 11.66 H new ATOM 237 N LEU A 15 -3.514 8.234 -2.551 1.00 8.29 N ATOM 238 CA LEU A 15 -3.834 7.308 -3.593 1.00 9.03 C ATOM 239 C LEU A 15 -5.296 7.144 -3.829 1.00 8.59 C ATOM 240 O LEU A 15 -6.073 7.336 -2.895 1.00 7.79 O ATOM 241 CB LEU A 15 -3.303 5.937 -3.140 1.00 11.08 C ATOM 242 CG LEU A 15 -3.001 4.880 -4.215 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.817 5.308 -5.099 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.594 3.526 -3.609 1.00 15.88 C ATOM 0 H LEU A 15 -3.953 8.002 -1.660 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.394 7.686 -4.516 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -2.387 6.106 -2.574 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.031 5.510 -2.450 1.00 11.08 H new ATOM 0 HG LEU A 15 -3.924 4.786 -4.786 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.627 4.541 -5.850 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.054 6.249 -5.594 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -0.929 5.438 -4.480 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -2.392 2.815 -4.410 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.698 3.654 -3.002 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.404 3.149 -2.985 1.00 15.88 H new ATOM 256 N GLU A 16 -5.718 6.740 -5.041 1.00 11.04 N ATOM 257 CA GLU A 16 -7.050 6.265 -5.253 1.00 11.50 C ATOM 258 C GLU A 16 -7.049 4.811 -5.578 1.00 10.13 C ATOM 259 O GLU A 16 -6.464 4.318 -6.542 1.00 9.83 O ATOM 260 CB GLU A 16 -7.686 7.149 -6.340 1.00 17.22 C ATOM 261 CG GLU A 16 -9.093 6.686 -6.719 1.00 23.33 C ATOM 262 CD GLU A 16 -9.982 7.881 -7.034 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.380 8.579 -6.063 1.00 28.86 O ATOM 264 OE2 GLU A 16 -10.347 8.060 -8.227 1.00 28.90 O ATOM 0 H GLU A 16 -5.134 6.743 -5.877 1.00 11.04 H new ATOM 0 HA GLU A 16 -7.654 6.346 -4.349 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.728 8.180 -5.987 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -7.053 7.141 -7.227 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.044 6.024 -7.584 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.525 6.110 -5.901 1.00 23.33 H new ATOM 271 N VAL A 17 -7.902 4.104 -4.817 1.00 8.99 N ATOM 272 CA VAL A 17 -8.185 2.702 -4.803 1.00 8.85 C ATOM 273 C VAL A 17 -9.613 2.530 -4.415 1.00 8.04 C ATOM 274 O VAL A 17 -10.225 3.498 -3.965 1.00 8.99 O ATOM 275 CB VAL A 17 -7.427 1.925 -3.767 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.942 1.923 -4.170 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.700 2.311 -2.304 1.00 10.54 C ATOM 0 H VAL A 17 -8.468 4.585 -4.118 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.916 2.337 -5.794 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.803 0.902 -3.766 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.366 1.364 -3.433 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.831 1.455 -5.148 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.576 2.949 -4.215 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.099 1.685 -1.644 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.439 3.358 -2.149 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.757 2.164 -2.080 1.00 10.54 H new ATOM 287 N GLU A 18 -10.140 1.298 -4.534 1.00 7.29 N ATOM 288 CA GLU A 18 -11.394 0.979 -3.926 1.00 7.08 C ATOM 289 C GLU A 18 -11.148 -0.148 -2.984 1.00 6.45 C ATOM 290 O GLU A 18 -10.089 -0.770 -3.053 1.00 5.28 O ATOM 291 CB GLU A 18 -12.518 0.610 -4.909 1.00 10.28 C ATOM 292 CG GLU A 18 -12.352 -0.659 -5.748 1.00 12.65 C ATOM 293 CD GLU A 18 -13.467 -0.999 -6.727 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.236 -0.087 -7.132 1.00 14.33 O ATOM 295 OE2 GLU A 18 -13.367 -2.128 -7.278 1.00 18.17 O ATOM 0 H GLU A 18 -9.704 0.531 -5.045 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.756 1.877 -3.425 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -13.442 0.515 -4.339 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.651 1.448 -5.594 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.423 -0.572 -6.312 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.233 -1.501 -5.066 1.00 12.65 H new ATOM 302 N PRO A 19 -11.979 -0.526 -2.058 1.00 7.24 N ATOM 303 CA PRO A 19 -11.620 -1.510 -1.079 1.00 7.07 C ATOM 304 C PRO A 19 -11.458 -2.919 -1.537 1.00 6.65 C ATOM 305 O PRO A 19 -10.848 -3.823 -0.969 1.00 6.37 O ATOM 306 CB PRO A 19 -12.633 -1.421 0.060 1.00 7.61 C ATOM 307 CG PRO A 19 -13.353 -0.077 -0.133 1.00 8.16 C ATOM 308 CD PRO A 19 -13.140 0.235 -1.622 1.00 7.49 C ATOM 0 HA PRO A 19 -10.605 -1.257 -0.771 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.337 -2.252 0.024 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.138 -1.465 1.030 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.412 -0.150 0.114 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -12.930 0.700 0.504 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.021 -0.040 -2.203 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.979 1.303 -1.772 1.00 7.49 H new ATOM 316 N SER A 20 -12.111 -3.137 -2.692 1.00 6.80 N ATOM 317 CA SER A 20 -12.116 -4.364 -3.427 1.00 6.28 C ATOM 318 C SER A 20 -10.881 -4.572 -4.234 1.00 8.45 C ATOM 319 O SER A 20 -10.701 -5.600 -4.885 1.00 7.26 O ATOM 320 CB SER A 20 -13.213 -4.517 -4.494 1.00 8.57 C ATOM 321 OG SER A 20 -14.502 -4.339 -3.925 1.00 11.13 O ATOM 0 H SER A 20 -12.670 -2.411 -3.140 1.00 6.80 H new ATOM 0 HA SER A 20 -12.252 -5.068 -2.606 1.00 6.28 H new ATOM 0 HB2 SER A 20 -13.058 -3.787 -5.288 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.146 -5.504 -4.951 1.00 8.57 H new ATOM 0 HG SER A 20 -15.184 -4.439 -4.622 1.00 11.13 H new ATOM 327 N ASP A 21 -9.981 -3.573 -4.262 1.00 7.50 N ATOM 328 CA ASP A 21 -8.717 -3.751 -4.907 1.00 7.70 C ATOM 329 C ASP A 21 -7.727 -4.522 -4.104 1.00 7.08 C ATOM 330 O ASP A 21 -7.626 -4.458 -2.880 1.00 8.11 O ATOM 331 CB ASP A 21 -7.876 -2.488 -5.153 1.00 11.00 C ATOM 332 CG ASP A 21 -8.578 -1.597 -6.168 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.975 -2.093 -7.256 1.00 18.03 O ATOM 334 OD2 ASP A 21 -8.569 -0.354 -5.965 1.00 14.36 O ATOM 0 H ASP A 21 -10.125 -2.654 -3.844 1.00 7.50 H new ATOM 0 HA ASP A 21 -9.078 -4.223 -5.821 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.731 -1.947 -4.218 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.887 -2.763 -5.518 1.00 11.00 H new ATOM 339 N THR A 22 -6.920 -5.357 -4.782 1.00 5.37 N ATOM 340 CA THR A 22 -6.064 -6.345 -4.201 1.00 6.01 C ATOM 341 C THR A 22 -4.720 -5.786 -3.885 1.00 8.01 C ATOM 342 O THR A 22 -4.315 -4.817 -4.526 1.00 8.11 O ATOM 343 CB THR A 22 -5.808 -7.505 -5.117 1.00 8.92 C ATOM 344 OG1 THR A 22 -5.653 -7.096 -6.468 1.00 10.22 O ATOM 345 CG2 THR A 22 -6.958 -8.526 -5.114 1.00 9.65 C ATOM 0 H THR A 22 -6.862 -5.341 -5.800 1.00 5.37 H new ATOM 0 HA THR A 22 -6.592 -6.671 -3.305 1.00 6.01 H new ATOM 0 HB THR A 22 -4.892 -7.955 -4.734 1.00 8.92 H new ATOM 0 HG1 THR A 22 -5.486 -7.881 -7.030 1.00 10.22 H new ATOM 0 HG21 THR A 22 -6.720 -9.344 -5.794 1.00 9.65 H new ATOM 0 HG22 THR A 22 -7.093 -8.919 -4.106 1.00 9.65 H new ATOM 0 HG23 THR A 22 -7.877 -8.039 -5.440 1.00 9.65 H new ATOM 353 N ILE A 23 -3.939 -6.351 -2.947 1.00 8.32 N ATOM 354 CA ILE A 23 -2.660 -5.789 -2.643 1.00 9.92 C ATOM 355 C ILE A 23 -1.631 -5.736 -3.720 1.00 10.01 C ATOM 356 O ILE A 23 -0.981 -4.696 -3.805 1.00 8.71 O ATOM 357 CB ILE A 23 -2.001 -6.338 -1.412 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.901 -6.345 -0.165 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.729 -5.551 -1.052 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.660 -5.121 0.344 1.00 12.30 C ATOM 0 H ILE A 23 -4.186 -7.181 -2.408 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.993 -4.764 -2.480 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.767 -7.369 -1.677 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.649 -7.120 -0.333 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.275 -6.681 0.661 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.279 -5.977 -0.155 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.019 -5.609 -1.877 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.986 -4.508 -0.868 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.222 -5.388 1.239 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.952 -4.327 0.583 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -4.348 -4.773 -0.427 1.00 12.30 H new ATOM 372 N GLU A 24 -1.616 -6.738 -4.617 1.00 9.54 N ATOM 373 CA GLU A 24 -0.984 -6.692 -5.900 1.00 11.81 C ATOM 374 C GLU A 24 -1.147 -5.495 -6.771 1.00 11.14 C ATOM 375 O GLU A 24 -0.261 -4.938 -7.417 1.00 10.62 O ATOM 376 CB GLU A 24 -1.507 -7.943 -6.626 1.00 19.24 C ATOM 377 CG GLU A 24 -1.095 -8.122 -8.089 1.00 27.76 C ATOM 378 CD GLU A 24 0.355 -8.401 -8.457 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.989 -9.210 -7.729 1.00 36.51 O ATOM 380 OE2 GLU A 24 0.792 -8.045 -9.584 1.00 34.80 O ATOM 0 H GLU A 24 -2.072 -7.632 -4.436 1.00 9.54 H new ATOM 0 HA GLU A 24 0.088 -6.642 -5.707 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -1.175 -8.820 -6.071 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -2.596 -7.931 -6.580 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.692 -8.940 -8.493 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.393 -7.218 -8.619 1.00 27.76 H new ATOM 387 N ASN A 25 -2.424 -5.079 -6.837 1.00 9.43 N ATOM 388 CA ASN A 25 -2.951 -3.993 -7.604 1.00 10.96 C ATOM 389 C ASN A 25 -2.553 -2.681 -7.020 1.00 9.68 C ATOM 390 O ASN A 25 -2.128 -1.768 -7.726 1.00 9.33 O ATOM 391 CB ASN A 25 -4.466 -4.205 -7.770 1.00 16.78 C ATOM 392 CG ASN A 25 -5.039 -3.502 -8.992 1.00 22.31 C ATOM 393 OD1 ASN A 25 -4.560 -2.402 -9.265 1.00 25.66 O ATOM 394 ND2 ASN A 25 -6.098 -4.094 -9.606 1.00 24.70 N ATOM 0 H ASN A 25 -3.155 -5.549 -6.302 1.00 9.43 H new ATOM 0 HA ASN A 25 -2.524 -3.973 -8.607 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.671 -5.273 -7.844 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.977 -3.843 -6.878 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -6.574 -3.619 -10.373 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -6.416 -5.013 -9.300 1.00 24.70 H new ATOM 401 N VAL A 26 -2.684 -2.608 -5.684 1.00 6.52 N ATOM 402 CA VAL A 26 -2.311 -1.452 -4.928 1.00 5.53 C ATOM 403 C VAL A 26 -0.899 -1.013 -5.111 1.00 4.42 C ATOM 404 O VAL A 26 -0.601 0.131 -5.450 1.00 3.40 O ATOM 405 CB VAL A 26 -2.604 -1.652 -3.471 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.299 -0.441 -2.574 1.00 7.25 C ATOM 407 CG2 VAL A 26 -4.125 -1.805 -3.300 1.00 8.12 C ATOM 0 H VAL A 26 -3.057 -3.368 -5.116 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.925 -0.645 -5.328 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.987 -2.504 -3.184 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.544 -0.683 -1.540 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.241 -0.191 -2.648 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.896 0.411 -2.898 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.360 -1.952 -2.246 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.624 -0.906 -3.661 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.471 -2.666 -3.872 1.00 8.12 H new ATOM 417 N LYS A 27 0.030 -1.981 -5.007 1.00 2.64 N ATOM 418 CA LYS A 27 1.424 -1.864 -5.305 1.00 4.14 C ATOM 419 C LYS A 27 1.746 -1.361 -6.670 1.00 5.58 C ATOM 420 O LYS A 27 2.563 -0.456 -6.829 1.00 4.11 O ATOM 421 CB LYS A 27 2.114 -3.212 -5.040 1.00 3.97 C ATOM 422 CG LYS A 27 2.089 -3.675 -3.581 1.00 7.45 C ATOM 423 CD LYS A 27 2.931 -4.909 -3.253 1.00 9.02 C ATOM 424 CE LYS A 27 2.405 -6.100 -4.057 1.00 12.90 C ATOM 425 NZ LYS A 27 3.446 -7.152 -4.063 1.00 15.47 N ATOM 0 H LYS A 27 -0.215 -2.919 -4.689 1.00 2.64 H new ATOM 0 HA LYS A 27 1.809 -1.092 -4.639 1.00 4.14 H new ATOM 0 HB2 LYS A 27 1.637 -3.975 -5.656 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.152 -3.142 -5.366 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.429 -2.851 -2.954 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.055 -3.881 -3.304 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.978 -4.725 -3.494 1.00 9.02 H new ATOM 0 HD3 LYS A 27 2.883 -5.125 -2.186 1.00 9.02 H new ATOM 0 HE2 LYS A 27 1.484 -6.480 -3.615 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.167 -5.795 -5.076 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 3.030 -8.054 -3.753 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 3.826 -7.258 -5.025 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.214 -6.884 -3.415 1.00 15.47 H new ATOM 439 N ALA A 28 1.073 -1.850 -7.727 1.00 6.61 N ATOM 440 CA ALA A 28 1.009 -1.178 -8.988 1.00 7.74 C ATOM 441 C ALA A 28 0.673 0.272 -9.046 1.00 9.17 C ATOM 442 O ALA A 28 1.329 1.068 -9.715 1.00 11.45 O ATOM 443 CB ALA A 28 0.252 -2.029 -10.022 1.00 7.68 C ATOM 0 H ALA A 28 0.562 -2.732 -7.705 1.00 6.61 H new ATOM 0 HA ALA A 28 2.063 -1.100 -9.255 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.216 -1.498 -10.973 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.766 -2.981 -10.157 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.763 -2.212 -9.670 1.00 7.68 H new ATOM 449 N LYS A 29 -0.360 0.753 -8.330 1.00 8.96 N ATOM 450 CA LYS A 29 -0.640 2.154 -8.285 1.00 7.90 C ATOM 451 C LYS A 29 0.370 2.974 -7.557 1.00 6.92 C ATOM 452 O LYS A 29 0.738 4.072 -7.971 1.00 6.87 O ATOM 453 CB LYS A 29 -1.992 2.317 -7.570 1.00 10.28 C ATOM 454 CG LYS A 29 -3.129 1.561 -8.259 1.00 14.94 C ATOM 455 CD LYS A 29 -4.468 1.608 -7.519 1.00 19.69 C ATOM 456 CE LYS A 29 -5.446 0.488 -7.879 1.00 22.63 C ATOM 457 NZ LYS A 29 -5.797 0.500 -9.317 1.00 24.98 N ATOM 0 H LYS A 29 -0.999 0.174 -7.785 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.634 2.516 -9.313 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.898 1.964 -6.543 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.245 3.376 -7.521 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -3.267 1.972 -9.259 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.833 0.519 -8.381 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.275 1.570 -6.447 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.945 2.566 -7.723 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.005 -0.475 -7.621 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -6.353 0.593 -7.283 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -6.827 0.598 -9.422 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -5.324 1.300 -9.783 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -5.487 -0.390 -9.757 1.00 24.98 H new ATOM 471 N ILE A 30 0.867 2.296 -6.508 1.00 4.57 N ATOM 472 CA ILE A 30 1.964 2.818 -5.752 1.00 5.58 C ATOM 473 C ILE A 30 3.099 3.198 -6.640 1.00 7.26 C ATOM 474 O ILE A 30 3.670 4.286 -6.589 1.00 9.46 O ATOM 475 CB ILE A 30 2.365 2.036 -4.537 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.263 2.264 -3.489 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.751 2.535 -4.095 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.448 1.188 -2.421 1.00 2.00 C ATOM 0 H ILE A 30 0.514 1.395 -6.185 1.00 4.57 H new ATOM 0 HA ILE A 30 1.584 3.733 -5.297 1.00 5.58 H new ATOM 0 HB ILE A 30 2.454 0.963 -4.708 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.342 3.260 -3.053 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.275 2.193 -3.944 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.071 1.984 -3.211 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.468 2.377 -4.900 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.697 3.598 -3.860 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.687 1.306 -1.650 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.353 0.203 -2.877 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.437 1.286 -1.973 1.00 2.00 H new ATOM 490 N GLN A 31 3.513 2.298 -7.550 1.00 7.06 N ATOM 491 CA GLN A 31 4.565 2.389 -8.514 1.00 8.67 C ATOM 492 C GLN A 31 4.361 3.428 -9.562 1.00 10.90 C ATOM 493 O GLN A 31 5.256 3.930 -10.241 1.00 9.63 O ATOM 494 CB GLN A 31 4.771 0.989 -9.118 1.00 9.12 C ATOM 495 CG GLN A 31 6.035 0.804 -9.959 1.00 10.76 C ATOM 496 CD GLN A 31 6.028 -0.240 -11.067 1.00 13.78 C ATOM 497 OE1 GLN A 31 5.259 -1.198 -11.116 1.00 14.48 O ATOM 498 NE2 GLN A 31 7.051 -0.126 -11.956 1.00 14.76 N ATOM 0 H GLN A 31 3.047 1.393 -7.614 1.00 7.06 H new ATOM 0 HA GLN A 31 5.465 2.726 -8.000 1.00 8.67 H new ATOM 0 HB2 GLN A 31 4.789 0.263 -8.305 1.00 9.12 H new ATOM 0 HB3 GLN A 31 3.907 0.751 -9.739 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.274 1.766 -10.412 1.00 10.76 H new ATOM 0 HG3 GLN A 31 6.852 0.560 -9.280 1.00 10.76 H new ATOM 0 HE21 GLN A 31 7.683 0.673 -11.906 1.00 14.76 H new ATOM 0 HE22 GLN A 31 7.186 -0.839 -12.672 1.00 14.76 H new ATOM 507 N ASP A 32 3.107 3.819 -9.850 1.00 10.93 N ATOM 508 CA ASP A 32 2.927 4.975 -10.672 1.00 14.01 C ATOM 509 C ASP A 32 3.352 6.221 -9.975 1.00 14.04 C ATOM 510 O ASP A 32 3.766 7.239 -10.528 1.00 13.39 O ATOM 511 CB ASP A 32 1.476 4.996 -11.180 1.00 18.01 C ATOM 512 CG ASP A 32 1.208 6.101 -12.192 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.628 6.059 -13.380 1.00 26.29 O ATOM 514 OD2 ASP A 32 0.492 7.066 -11.814 1.00 25.17 O ATOM 0 H ASP A 32 2.254 3.360 -9.531 1.00 10.93 H new ATOM 0 HA ASP A 32 3.579 4.924 -11.544 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.243 4.033 -11.634 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.803 5.119 -10.331 1.00 18.01 H new ATOM 519 N LYS A 33 3.229 6.281 -8.637 1.00 14.22 N ATOM 520 CA LYS A 33 3.477 7.458 -7.863 1.00 14.00 C ATOM 521 C LYS A 33 4.952 7.587 -7.700 1.00 12.37 C ATOM 522 O LYS A 33 5.536 8.529 -8.235 1.00 12.17 O ATOM 523 CB LYS A 33 2.847 7.530 -6.462 1.00 18.62 C ATOM 524 CG LYS A 33 1.334 7.316 -6.546 1.00 24.00 C ATOM 525 CD LYS A 33 0.601 8.599 -6.941 1.00 27.61 C ATOM 526 CE LYS A 33 -0.880 8.303 -7.185 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.466 9.482 -7.861 1.00 30.06 N ATOM 0 H LYS A 33 2.946 5.480 -8.073 1.00 14.22 H new ATOM 0 HA LYS A 33 3.001 8.263 -8.423 1.00 14.00 H new ATOM 0 HB2 LYS A 33 3.293 6.773 -5.817 1.00 18.62 H new ATOM 0 HB3 LYS A 33 3.059 8.499 -6.010 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.117 6.534 -7.274 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.962 6.966 -5.583 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.706 9.345 -6.153 1.00 27.61 H new ATOM 0 HD3 LYS A 33 1.049 9.021 -7.841 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.996 7.411 -7.801 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.392 8.108 -6.243 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.476 9.312 -8.042 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.359 10.319 -7.253 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.975 9.644 -8.764 1.00 30.06 H new ATOM 541 N GLU A 34 5.590 6.657 -6.967 1.00 10.11 N ATOM 542 CA GLU A 34 6.971 6.681 -6.595 1.00 10.07 C ATOM 543 C GLU A 34 7.498 5.411 -7.168 1.00 9.32 C ATOM 544 O GLU A 34 6.826 4.384 -7.238 1.00 11.61 O ATOM 545 CB GLU A 34 7.062 6.597 -5.062 1.00 14.77 C ATOM 546 CG GLU A 34 6.576 7.948 -4.533 1.00 18.75 C ATOM 547 CD GLU A 34 7.576 9.069 -4.781 1.00 22.28 C ATOM 548 OE1 GLU A 34 8.761 8.874 -4.402 1.00 25.19 O ATOM 549 OE2 GLU A 34 7.187 10.179 -5.234 1.00 21.95 O ATOM 0 H GLU A 34 5.107 5.832 -6.610 1.00 10.11 H new ATOM 0 HA GLU A 34 7.503 7.570 -6.934 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.445 5.784 -4.679 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.085 6.399 -4.743 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.628 8.200 -5.008 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.385 7.867 -3.463 1.00 18.75 H new ATOM 556 N GLY A 35 8.766 5.478 -7.613 1.00 7.22 N ATOM 557 CA GLY A 35 9.379 4.440 -8.382 1.00 6.29 C ATOM 558 C GLY A 35 9.912 3.333 -7.538 1.00 6.93 C ATOM 559 O GLY A 35 11.134 3.235 -7.437 1.00 7.41 O ATOM 0 H GLY A 35 9.380 6.273 -7.434 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.650 4.036 -9.085 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.191 4.863 -8.973 1.00 6.29 H new ATOM 563 N ILE A 36 8.998 2.628 -6.848 1.00 5.86 N ATOM 564 CA ILE A 36 9.311 1.617 -5.887 1.00 6.07 C ATOM 565 C ILE A 36 8.904 0.296 -6.443 1.00 6.36 C ATOM 566 O ILE A 36 7.688 0.286 -6.629 1.00 6.18 O ATOM 567 CB ILE A 36 8.746 1.916 -4.530 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.103 3.350 -4.103 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.224 0.830 -3.552 1.00 7.36 C ATOM 570 CD1 ILE A 36 10.484 3.589 -3.495 1.00 9.49 C ATOM 0 H ILE A 36 7.995 2.770 -6.966 1.00 5.86 H new ATOM 0 HA ILE A 36 10.387 1.592 -5.713 1.00 6.07 H new ATOM 0 HB ILE A 36 7.657 1.884 -4.541 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.006 3.994 -4.977 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.357 3.680 -3.380 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.822 1.032 -2.559 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.876 -0.145 -3.893 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.313 0.832 -3.510 1.00 7.36 H new ATOM 0 HD11 ILE A 36 10.593 4.644 -3.243 1.00 9.49 H new ATOM 0 HD12 ILE A 36 10.593 2.987 -2.593 1.00 9.49 H new ATOM 0 HD13 ILE A 36 11.252 3.306 -4.215 1.00 9.49 H new ATOM 582 N PRO A 37 9.716 -0.640 -6.834 1.00 8.65 N ATOM 583 CA PRO A 37 9.329 -1.860 -7.481 1.00 9.18 C ATOM 584 C PRO A 37 8.325 -2.679 -6.746 1.00 9.85 C ATOM 585 O PRO A 37 8.528 -2.819 -5.541 1.00 8.51 O ATOM 586 CB PRO A 37 10.614 -2.622 -7.797 1.00 11.42 C ATOM 587 CG PRO A 37 11.628 -1.475 -7.933 1.00 9.27 C ATOM 588 CD PRO A 37 11.156 -0.445 -6.895 1.00 8.33 C ATOM 0 HA PRO A 37 8.787 -1.615 -8.394 1.00 9.18 H new ATOM 0 HB2 PRO A 37 10.885 -3.316 -7.002 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.530 -3.205 -8.714 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.644 -1.813 -7.728 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.627 -1.058 -8.940 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.623 -0.614 -5.925 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.409 0.571 -7.198 1.00 8.33 H new ATOM 596 N PRO A 38 7.285 -3.249 -7.279 1.00 8.71 N ATOM 597 CA PRO A 38 6.343 -3.972 -6.475 1.00 9.08 C ATOM 598 C PRO A 38 6.867 -5.162 -5.748 1.00 9.28 C ATOM 599 O PRO A 38 6.271 -5.679 -4.804 1.00 6.50 O ATOM 600 CB PRO A 38 5.243 -4.422 -7.433 1.00 10.31 C ATOM 601 CG PRO A 38 5.992 -4.490 -8.773 1.00 10.81 C ATOM 602 CD PRO A 38 7.051 -3.378 -8.710 1.00 12.00 C ATOM 0 HA PRO A 38 6.016 -3.302 -5.680 1.00 9.08 H new ATOM 0 HB2 PRO A 38 4.826 -5.388 -7.150 1.00 10.31 H new ATOM 0 HB3 PRO A 38 4.415 -3.714 -7.464 1.00 10.31 H new ATOM 0 HG2 PRO A 38 6.456 -5.466 -8.914 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.312 -4.337 -9.611 1.00 10.81 H new ATOM 0 HD2 PRO A 38 7.959 -3.651 -9.247 1.00 12.00 H new ATOM 0 HD3 PRO A 38 6.690 -2.448 -9.148 1.00 12.00 H new ATOM 610 N ASP A 39 8.020 -5.692 -6.194 1.00 11.20 N ATOM 611 CA ASP A 39 8.630 -6.770 -5.479 1.00 14.96 C ATOM 612 C ASP A 39 9.433 -6.289 -4.320 1.00 13.99 C ATOM 613 O ASP A 39 9.668 -7.062 -3.393 1.00 13.75 O ATOM 614 CB ASP A 39 9.560 -7.534 -6.437 1.00 24.16 C ATOM 615 CG ASP A 39 10.541 -6.622 -7.160 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.009 -5.987 -8.109 1.00 34.22 O ATOM 617 OD2 ASP A 39 11.770 -6.503 -6.907 1.00 35.55 O ATOM 0 H ASP A 39 8.520 -5.384 -7.028 1.00 11.20 H new ATOM 0 HA ASP A 39 7.836 -7.412 -5.097 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.116 -8.285 -5.875 1.00 24.16 H new ATOM 0 HB3 ASP A 39 8.958 -8.068 -7.172 1.00 24.16 H new ATOM 622 N GLN A 40 9.808 -5.001 -4.211 1.00 11.60 N ATOM 623 CA GLN A 40 10.624 -4.448 -3.176 1.00 10.76 C ATOM 624 C GLN A 40 9.695 -3.804 -2.205 1.00 8.01 C ATOM 625 O GLN A 40 10.139 -3.339 -1.156 1.00 8.96 O ATOM 626 CB GLN A 40 11.694 -3.467 -3.682 1.00 11.14 C ATOM 627 CG GLN A 40 12.765 -4.347 -4.330 1.00 14.85 C ATOM 628 CD GLN A 40 13.809 -3.415 -4.929 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.118 -2.447 -4.236 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.361 -3.659 -6.148 1.00 18.16 N ATOM 0 H GLN A 40 9.520 -4.300 -4.894 1.00 11.60 H new ATOM 0 HA GLN A 40 11.204 -5.244 -2.708 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.275 -2.762 -4.400 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.109 -2.879 -2.863 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.218 -5.009 -3.592 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.327 -4.981 -5.101 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.071 -4.476 -6.685 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.065 -3.025 -6.525 1.00 18.16 H new ATOM 639 N GLN A 41 8.416 -3.554 -2.537 1.00 6.52 N ATOM 640 CA GLN A 41 7.456 -2.872 -1.726 1.00 3.87 C ATOM 641 C GLN A 41 6.913 -3.750 -0.651 1.00 4.79 C ATOM 642 O GLN A 41 6.332 -4.794 -0.940 1.00 6.34 O ATOM 643 CB GLN A 41 6.231 -2.388 -2.521 1.00 4.20 C ATOM 644 CG GLN A 41 6.391 -1.172 -3.436 1.00 3.20 C ATOM 645 CD GLN A 41 5.166 -1.001 -4.323 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.096 -1.277 -3.781 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.321 -0.475 -5.567 1.00 7.13 N ATOM 0 H GLN A 41 8.027 -3.849 -3.433 1.00 6.52 H new ATOM 0 HA GLN A 41 8.007 -2.025 -1.317 1.00 3.87 H new ATOM 0 HB2 GLN A 41 5.882 -3.220 -3.133 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.439 -2.164 -1.806 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.539 -0.275 -2.835 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.280 -1.291 -4.055 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.256 -0.282 -5.926 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.502 -0.274 -6.141 1.00 7.13 H new ATOM 656 N ARG A 42 7.010 -3.439 0.654 1.00 5.73 N ATOM 657 CA ARG A 42 6.401 -4.226 1.682 1.00 6.97 C ATOM 658 C ARG A 42 5.483 -3.289 2.390 1.00 7.15 C ATOM 659 O ARG A 42 5.849 -2.359 3.107 1.00 7.33 O ATOM 660 CB ARG A 42 7.431 -4.692 2.725 1.00 13.23 C ATOM 661 CG ARG A 42 7.036 -5.849 3.644 1.00 21.27 C ATOM 662 CD ARG A 42 8.136 -6.338 4.589 1.00 26.14 C ATOM 663 NE ARG A 42 7.482 -7.375 5.435 1.00 32.26 N ATOM 664 CZ ARG A 42 8.181 -8.084 6.370 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.445 -7.809 6.804 1.00 35.30 N ATOM 666 NH2 ARG A 42 7.561 -9.195 6.864 1.00 36.39 N ATOM 0 H ARG A 42 7.520 -2.627 1.002 1.00 5.73 H new ATOM 0 HA ARG A 42 5.921 -5.103 1.247 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.339 -4.979 2.195 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.685 -3.837 3.352 1.00 13.23 H new ATOM 0 HG2 ARG A 42 6.178 -5.541 4.241 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.711 -6.687 3.027 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.977 -6.754 4.034 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.527 -5.522 5.196 1.00 26.14 H new ATOM 0 HE ARG A 42 6.486 -7.560 5.313 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.953 -7.011 6.423 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.882 -8.402 7.509 1.00 35.30 H new ATOM 0 HH21 ARG A 42 6.631 -9.450 6.532 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.028 -9.770 7.565 1.00 36.39 H new ATOM 680 N LEU A 43 4.165 -3.502 2.227 1.00 4.65 N ATOM 681 CA LEU A 43 3.213 -2.588 2.778 1.00 3.51 C ATOM 682 C LEU A 43 2.872 -3.189 4.098 1.00 5.56 C ATOM 683 O LEU A 43 2.023 -4.072 4.205 1.00 4.19 O ATOM 684 CB LEU A 43 2.022 -2.482 1.812 1.00 3.74 C ATOM 685 CG LEU A 43 2.310 -1.691 0.524 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.035 -1.780 -0.331 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.712 -0.235 0.815 1.00 9.55 C ATOM 0 H LEU A 43 3.763 -4.293 1.723 1.00 4.65 H new ATOM 0 HA LEU A 43 3.568 -1.566 2.912 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.700 -3.488 1.541 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.189 -2.011 2.334 1.00 3.74 H new ATOM 0 HG LEU A 43 3.163 -2.114 -0.007 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.183 -1.233 -1.262 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.819 -2.825 -0.554 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.199 -1.345 0.216 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.905 0.284 -0.124 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.903 0.266 1.347 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.613 -0.222 1.429 1.00 9.55 H new ATOM 699 N ILE A 44 3.391 -2.594 5.187 1.00 4.58 N ATOM 700 CA ILE A 44 3.024 -2.825 6.550 1.00 5.55 C ATOM 701 C ILE A 44 1.897 -1.918 6.906 1.00 5.46 C ATOM 702 O ILE A 44 1.910 -0.712 6.663 1.00 6.04 O ATOM 703 CB ILE A 44 4.204 -2.645 7.459 1.00 6.80 C ATOM 704 CG1 ILE A 44 5.392 -3.545 7.080 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.899 -2.795 8.959 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.303 -5.059 7.264 1.00 13.90 C ATOM 0 H ILE A 44 4.128 -1.894 5.106 1.00 4.58 H new ATOM 0 HA ILE A 44 2.692 -3.856 6.675 1.00 5.55 H new ATOM 0 HB ILE A 44 4.480 -1.603 7.299 1.00 6.80 H new ATOM 0 HG12 ILE A 44 5.614 -3.360 6.029 1.00 10.31 H new ATOM 0 HG13 ILE A 44 6.253 -3.201 7.653 1.00 10.31 H new ATOM 0 HG21 ILE A 44 4.814 -2.648 9.533 1.00 7.39 H new ATOM 0 HG22 ILE A 44 3.160 -2.051 9.256 1.00 7.39 H new ATOM 0 HG23 ILE A 44 3.506 -3.793 9.152 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.237 -5.520 6.942 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.129 -5.288 8.315 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.480 -5.450 6.666 1.00 13.90 H new ATOM 718 N PHE A 45 0.871 -2.483 7.568 1.00 6.75 N ATOM 719 CA PHE A 45 -0.339 -1.806 7.916 1.00 4.70 C ATOM 720 C PHE A 45 -0.558 -2.289 9.309 1.00 6.34 C ATOM 721 O PHE A 45 -0.668 -3.487 9.564 1.00 5.45 O ATOM 722 CB PHE A 45 -1.455 -2.320 6.992 1.00 5.51 C ATOM 723 CG PHE A 45 -2.654 -1.481 7.271 1.00 5.98 C ATOM 724 CD1 PHE A 45 -2.699 -0.193 6.792 1.00 6.86 C ATOM 725 CD2 PHE A 45 -3.672 -1.947 8.070 1.00 5.87 C ATOM 726 CE1 PHE A 45 -3.794 0.577 7.106 1.00 6.68 C ATOM 727 CE2 PHE A 45 -4.762 -1.152 8.337 1.00 6.64 C ATOM 728 CZ PHE A 45 -4.815 0.160 7.928 1.00 6.84 C ATOM 0 H PHE A 45 0.886 -3.456 7.874 1.00 6.75 H new ATOM 0 HA PHE A 45 -0.314 -0.720 7.830 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -1.160 -2.240 5.946 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -1.664 -3.372 7.184 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -1.897 0.203 6.186 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -3.615 -2.941 8.489 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -3.856 1.568 6.682 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -5.597 -1.568 8.881 1.00 6.64 H new ATOM 0 HZ PHE A 45 -5.611 0.823 8.234 1.00 6.84 H new ATOM 738 N ALA A 46 -0.357 -1.355 10.255 1.00 6.53 N ATOM 739 CA ALA A 46 -0.198 -1.634 11.649 1.00 7.15 C ATOM 740 C ALA A 46 1.009 -2.447 11.968 1.00 9.00 C ATOM 741 O ALA A 46 2.131 -1.962 11.831 1.00 11.15 O ATOM 742 CB ALA A 46 -1.496 -2.205 12.244 1.00 8.99 C ATOM 0 H ALA A 46 -0.303 -0.360 10.039 1.00 6.53 H new ATOM 0 HA ALA A 46 -0.007 -0.681 12.142 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -1.351 -2.409 13.305 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -2.302 -1.481 12.121 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -1.757 -3.130 11.729 1.00 8.99 H new ATOM 748 N GLY A 47 0.805 -3.724 12.337 1.00 9.35 N ATOM 749 CA GLY A 47 1.901 -4.598 12.619 1.00 11.68 C ATOM 750 C GLY A 47 2.207 -5.516 11.486 1.00 11.14 C ATOM 751 O GLY A 47 3.237 -6.179 11.598 1.00 13.93 O ATOM 0 H GLY A 47 -0.116 -4.150 12.440 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.785 -4.004 12.849 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.672 -5.187 13.507 1.00 11.68 H new ATOM 755 N LYS A 48 1.316 -5.718 10.499 1.00 10.47 N ATOM 756 CA LYS A 48 1.408 -6.829 9.604 1.00 8.82 C ATOM 757 C LYS A 48 1.701 -6.422 8.201 1.00 7.68 C ATOM 758 O LYS A 48 1.192 -5.397 7.750 1.00 6.47 O ATOM 759 CB LYS A 48 0.101 -7.634 9.693 1.00 9.74 C ATOM 760 CG LYS A 48 -0.544 -7.726 11.077 1.00 14.14 C ATOM 761 CD LYS A 48 -2.056 -7.924 10.952 1.00 16.32 C ATOM 762 CE LYS A 48 -2.849 -6.684 10.534 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.289 -7.024 10.569 1.00 23.92 N ATOM 0 H LYS A 48 0.522 -5.103 10.320 1.00 10.47 H new ATOM 0 HA LYS A 48 2.252 -7.448 9.907 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -0.621 -7.191 9.007 1.00 9.74 H new ATOM 0 HB3 LYS A 48 0.297 -8.646 9.339 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.108 -8.555 11.634 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.336 -6.818 11.643 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.243 -8.715 10.226 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.440 -8.274 11.910 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -2.638 -5.853 11.207 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -2.558 -6.366 9.533 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -4.849 -6.194 10.288 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -4.477 -7.807 9.911 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -4.555 -7.310 11.533 1.00 23.92 H new ATOM 777 N GLN A 49 2.445 -7.283 7.483 1.00 8.89 N ATOM 778 CA GLN A 49 2.385 -7.189 6.058 1.00 7.18 C ATOM 779 C GLN A 49 1.119 -7.713 5.471 1.00 8.23 C ATOM 780 O GLN A 49 0.597 -8.808 5.673 1.00 9.70 O ATOM 781 CB GLN A 49 3.533 -7.952 5.375 1.00 11.67 C ATOM 782 CG GLN A 49 3.560 -8.043 3.848 1.00 15.82 C ATOM 783 CD GLN A 49 4.804 -8.807 3.419 1.00 20.21 C ATOM 784 OE1 GLN A 49 5.726 -9.062 4.193 1.00 23.23 O ATOM 785 NE2 GLN A 49 4.795 -9.201 2.118 1.00 20.67 N ATOM 0 H GLN A 49 3.056 -8.006 7.862 1.00 8.89 H new ATOM 0 HA GLN A 49 2.457 -6.118 5.871 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.469 -7.492 5.694 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.529 -8.970 5.765 1.00 11.67 H new ATOM 0 HG2 GLN A 49 2.665 -8.548 3.485 1.00 15.82 H new ATOM 0 HG3 GLN A 49 3.562 -7.044 3.411 1.00 15.82 H new ATOM 0 HE21 GLN A 49 4.005 -8.963 1.518 1.00 20.67 H new ATOM 0 HE22 GLN A 49 5.578 -9.735 1.741 1.00 20.67 H new ATOM 794 N LEU A 50 0.521 -6.835 4.646 1.00 6.51 N ATOM 795 CA LEU A 50 -0.596 -7.114 3.798 1.00 7.41 C ATOM 796 C LEU A 50 -0.076 -7.840 2.606 1.00 8.27 C ATOM 797 O LEU A 50 0.983 -7.552 2.050 1.00 8.34 O ATOM 798 CB LEU A 50 -1.058 -5.762 3.228 1.00 7.13 C ATOM 799 CG LEU A 50 -1.605 -4.709 4.207 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.049 -3.406 3.522 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.805 -5.258 4.997 1.00 8.14 C ATOM 0 H LEU A 50 0.839 -5.869 4.567 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.370 -7.661 4.337 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.215 -5.318 2.699 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.831 -5.960 2.486 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.771 -4.482 4.871 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.423 -2.710 4.272 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.200 -2.960 3.004 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.839 -3.624 2.803 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -3.171 -4.493 5.681 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.600 -5.536 4.305 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.496 -6.135 5.566 1.00 8.14 H new ATOM 813 N GLU A 51 -0.769 -8.938 2.258 1.00 9.43 N ATOM 814 CA GLU A 51 -0.376 -9.914 1.289 1.00 11.90 C ATOM 815 C GLU A 51 -1.121 -9.873 0.000 1.00 11.49 C ATOM 816 O GLU A 51 -2.287 -9.500 -0.122 1.00 9.88 O ATOM 817 CB GLU A 51 -0.454 -11.377 1.757 1.00 16.56 C ATOM 818 CG GLU A 51 0.284 -11.467 3.094 1.00 26.06 C ATOM 819 CD GLU A 51 0.331 -12.939 3.480 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.680 -13.562 3.901 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.406 -13.563 3.272 1.00 32.13 O ATOM 0 H GLU A 51 -1.669 -9.159 2.685 1.00 9.43 H new ATOM 0 HA GLU A 51 0.661 -9.611 1.143 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -1.492 -11.690 1.869 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.001 -12.040 1.022 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.291 -11.059 3.007 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.231 -10.884 3.858 1.00 26.06 H new ATOM 828 N ASP A 52 -0.456 -10.299 -1.089 1.00 12.71 N ATOM 829 CA ASP A 52 -0.778 -10.110 -2.469 1.00 16.56 C ATOM 830 C ASP A 52 -2.137 -10.335 -3.039 1.00 15.83 C ATOM 831 O ASP A 52 -2.612 -9.500 -3.806 1.00 17.21 O ATOM 832 CB ASP A 52 0.286 -10.681 -3.420 1.00 21.05 C ATOM 833 CG ASP A 52 1.728 -10.219 -3.261 1.00 25.12 C ATOM 834 OD1 ASP A 52 2.395 -10.646 -2.281 1.00 25.82 O ATOM 835 OD2 ASP A 52 2.238 -9.409 -4.081 1.00 28.37 O ATOM 0 H ASP A 52 0.405 -10.837 -0.986 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.788 -9.022 -2.410 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.273 -11.766 -3.318 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.024 -10.453 -4.440 1.00 21.05 H new ATOM 840 N GLY A 53 -2.694 -11.542 -2.834 1.00 15.00 N ATOM 841 CA GLY A 53 -3.899 -11.977 -3.471 1.00 11.77 C ATOM 842 C GLY A 53 -5.129 -11.508 -2.773 1.00 11.10 C ATOM 843 O GLY A 53 -6.257 -11.794 -3.172 1.00 11.25 O ATOM 0 H GLY A 53 -2.293 -12.238 -2.205 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -3.911 -11.615 -4.499 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -3.907 -13.066 -3.516 1.00 11.77 H new ATOM 847 N ARG A 54 -4.953 -10.670 -1.736 1.00 8.53 N ATOM 848 CA ARG A 54 -5.961 -10.214 -0.829 1.00 9.05 C ATOM 849 C ARG A 54 -6.349 -8.802 -1.104 1.00 8.96 C ATOM 850 O ARG A 54 -5.522 -8.018 -1.566 1.00 11.60 O ATOM 851 CB ARG A 54 -5.653 -10.440 0.661 1.00 7.97 C ATOM 852 CG ARG A 54 -5.756 -11.911 1.067 1.00 9.62 C ATOM 853 CD ARG A 54 -5.420 -12.115 2.546 1.00 12.20 C ATOM 854 NE ARG A 54 -5.320 -13.555 2.914 1.00 18.23 N ATOM 855 CZ ARG A 54 -6.331 -14.219 3.547 1.00 22.08 C ATOM 856 NH1 ARG A 54 -7.585 -13.737 3.793 1.00 23.38 N ATOM 857 NH2 ARG A 54 -6.105 -15.507 3.937 1.00 25.50 N ATOM 0 H ARG A 54 -4.036 -10.282 -1.516 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.819 -10.856 -1.029 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.649 -10.076 0.880 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.344 -9.851 1.264 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -6.765 -12.273 0.870 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -5.078 -12.506 0.454 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.476 -11.619 2.773 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -6.186 -11.639 3.158 1.00 12.20 H new ATOM 0 HE ARG A 54 -4.466 -14.063 2.685 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -7.837 -12.795 3.494 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -8.269 -14.319 4.276 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -5.202 -15.945 3.753 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -6.839 -16.032 4.412 1.00 25.50 H new ATOM 871 N THR A 55 -7.594 -8.426 -0.759 1.00 9.05 N ATOM 872 CA THR A 55 -8.089 -7.099 -0.960 1.00 9.03 C ATOM 873 C THR A 55 -7.788 -6.265 0.237 1.00 8.15 C ATOM 874 O THR A 55 -7.405 -6.819 1.267 1.00 5.91 O ATOM 875 CB THR A 55 -9.527 -6.973 -1.365 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.382 -7.428 -0.326 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.888 -7.743 -2.646 1.00 11.71 C ATOM 0 H THR A 55 -8.271 -9.058 -0.331 1.00 9.05 H new ATOM 0 HA THR A 55 -7.555 -6.730 -1.836 1.00 9.03 H new ATOM 0 HB THR A 55 -9.671 -5.911 -1.563 1.00 11.15 H new ATOM 0 HG1 THR A 55 -11.099 -6.776 -0.183 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.945 -7.601 -2.870 1.00 11.71 H new ATOM 0 HG22 THR A 55 -9.287 -7.370 -3.476 1.00 11.71 H new ATOM 0 HG23 THR A 55 -9.688 -8.805 -2.501 1.00 11.71 H new ATOM 885 N LEU A 56 -8.072 -4.951 0.191 1.00 6.91 N ATOM 886 CA LEU A 56 -7.931 -4.077 1.314 1.00 8.29 C ATOM 887 C LEU A 56 -9.050 -4.293 2.274 1.00 8.05 C ATOM 888 O LEU A 56 -8.884 -4.241 3.491 1.00 10.17 O ATOM 889 CB LEU A 56 -7.961 -2.586 0.938 1.00 6.60 C ATOM 890 CG LEU A 56 -6.796 -2.130 0.043 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.005 -0.779 -0.661 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.497 -2.105 0.867 1.00 9.85 C ATOM 0 H LEU A 56 -8.409 -4.483 -0.651 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.959 -4.316 1.745 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.900 -2.372 0.428 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -7.953 -1.993 1.853 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.736 -2.861 -0.763 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.130 -0.546 -1.267 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.886 -0.835 -1.301 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.148 0.002 0.086 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.671 -1.782 0.234 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.608 -1.411 1.700 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.291 -3.104 1.251 1.00 9.85 H new ATOM 904 N SER A 57 -10.268 -4.598 1.791 1.00 8.92 N ATOM 905 CA SER A 57 -11.469 -4.974 2.470 1.00 9.00 C ATOM 906 C SER A 57 -11.236 -6.190 3.300 1.00 9.44 C ATOM 907 O SER A 57 -11.626 -6.256 4.464 1.00 10.91 O ATOM 908 CB SER A 57 -12.736 -5.169 1.620 1.00 10.32 C ATOM 909 OG SER A 57 -12.610 -6.252 0.710 1.00 13.59 O ATOM 0 H SER A 57 -10.426 -4.576 0.784 1.00 8.92 H new ATOM 0 HA SER A 57 -11.692 -4.097 3.077 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.588 -5.345 2.276 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.944 -4.254 1.066 1.00 10.32 H new ATOM 0 HG SER A 57 -13.437 -6.342 0.192 1.00 13.59 H new ATOM 915 N ASP A 58 -10.490 -7.207 2.833 1.00 9.11 N ATOM 916 CA ASP A 58 -10.100 -8.383 3.548 1.00 7.91 C ATOM 917 C ASP A 58 -9.533 -8.160 4.908 1.00 9.12 C ATOM 918 O ASP A 58 -9.843 -8.882 5.855 1.00 8.61 O ATOM 919 CB ASP A 58 -9.181 -9.220 2.642 1.00 8.41 C ATOM 920 CG ASP A 58 -9.493 -10.702 2.796 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.553 -11.079 2.228 1.00 11.70 O ATOM 922 OD2 ASP A 58 -8.718 -11.407 3.496 1.00 10.05 O ATOM 0 H ASP A 58 -10.131 -7.205 1.878 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.012 -8.936 3.776 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -9.313 -8.920 1.602 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.138 -9.033 2.898 1.00 8.41 H new ATOM 927 N TYR A 59 -8.620 -7.196 5.120 1.00 7.97 N ATOM 928 CA TYR A 59 -8.111 -6.767 6.386 1.00 8.45 C ATOM 929 C TYR A 59 -8.836 -5.625 7.011 1.00 10.98 C ATOM 930 O TYR A 59 -8.516 -5.148 8.099 1.00 12.95 O ATOM 931 CB TYR A 59 -6.730 -6.194 6.023 1.00 7.94 C ATOM 932 CG TYR A 59 -5.851 -7.280 5.507 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.129 -8.135 6.306 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.530 -7.273 4.170 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.262 -9.056 5.768 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.586 -8.111 3.625 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.981 -9.055 4.422 1.00 6.76 C ATOM 938 OH TYR A 59 -3.071 -9.972 3.855 1.00 7.63 O ATOM 0 H TYR A 59 -8.206 -6.677 4.346 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.166 -7.602 7.084 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.837 -5.412 5.271 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.276 -5.732 6.900 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.246 -8.082 7.378 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -6.042 -6.579 3.520 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -3.796 -9.789 6.410 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -4.322 -8.029 2.581 1.00 5.39 H new ATOM 0 HH TYR A 59 -3.079 -10.804 4.374 1.00 7.63 H new ATOM 948 N ASN A 60 -9.901 -5.186 6.316 1.00 12.38 N ATOM 949 CA ASN A 60 -10.755 -4.151 6.808 1.00 13.94 C ATOM 950 C ASN A 60 -10.173 -2.788 6.965 1.00 14.16 C ATOM 951 O ASN A 60 -10.556 -1.996 7.824 1.00 14.26 O ATOM 952 CB ASN A 60 -11.580 -4.506 8.056 1.00 19.23 C ATOM 953 CG ASN A 60 -12.288 -5.835 7.832 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.898 -6.881 8.349 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.501 -5.762 7.221 1.00 24.09 N ATOM 0 H ASN A 60 -10.172 -5.553 5.404 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.429 -4.091 5.953 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.930 -4.570 8.929 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.310 -3.722 8.258 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -14.105 -6.583 7.186 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -13.807 -4.886 6.798 1.00 24.09 H new ATOM 962 N ILE A 61 -9.328 -2.446 5.975 1.00 11.08 N ATOM 963 CA ILE A 61 -8.715 -1.174 5.750 1.00 11.78 C ATOM 964 C ILE A 61 -9.754 -0.250 5.215 1.00 13.74 C ATOM 965 O ILE A 61 -10.526 -0.643 4.342 1.00 14.60 O ATOM 966 CB ILE A 61 -7.509 -1.255 4.862 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.448 -2.182 5.479 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.931 0.154 4.647 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.119 -2.390 4.753 1.00 11.42 C ATOM 0 H ILE A 61 -9.050 -3.126 5.267 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.332 -0.789 6.695 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.804 -1.670 3.898 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.221 -1.801 6.475 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.906 -3.162 5.609 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.055 0.093 4.002 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.683 0.788 4.179 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.645 0.580 5.608 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.493 -3.072 5.329 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.306 -2.814 3.767 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.609 -1.432 4.645 1.00 11.42 H new ATOM 981 N GLN A 62 -9.837 1.028 5.627 1.00 13.97 N ATOM 982 CA GLN A 62 -10.885 1.885 5.167 1.00 15.52 C ATOM 983 C GLN A 62 -10.268 3.150 4.677 1.00 13.94 C ATOM 984 O GLN A 62 -9.049 3.298 4.613 1.00 12.15 O ATOM 985 CB GLN A 62 -12.024 2.120 6.172 1.00 19.53 C ATOM 986 CG GLN A 62 -12.563 0.866 6.865 1.00 26.38 C ATOM 987 CD GLN A 62 -13.536 1.374 7.919 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.594 1.930 7.626 1.00 33.23 O ATOM 989 NE2 GLN A 62 -13.166 1.099 9.198 1.00 32.71 N ATOM 0 H GLN A 62 -9.182 1.466 6.275 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.398 1.377 4.350 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.673 2.813 6.936 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -12.848 2.609 5.652 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.062 0.208 6.154 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.756 0.291 7.320 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -12.276 0.636 9.383 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -13.778 1.356 9.972 1.00 32.71 H new ATOM 998 N LYS A 63 -11.045 4.221 4.434 1.00 11.73 N ATOM 999 CA LYS A 63 -10.575 5.436 3.845 1.00 11.97 C ATOM 1000 C LYS A 63 -9.812 6.295 4.794 1.00 10.41 C ATOM 1001 O LYS A 63 -9.938 6.152 6.009 1.00 9.59 O ATOM 1002 CB LYS A 63 -11.748 6.233 3.250 1.00 13.73 C ATOM 1003 CG LYS A 63 -12.663 6.813 4.331 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.030 7.300 3.846 1.00 20.19 C ATOM 1005 CE LYS A 63 -14.873 7.912 4.966 1.00 23.42 C ATOM 1006 NZ LYS A 63 -15.587 6.912 5.791 1.00 25.97 N ATOM 0 H LYS A 63 -12.040 4.241 4.657 1.00 11.73 H new ATOM 0 HA LYS A 63 -9.883 5.144 3.055 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -11.358 7.043 2.634 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -12.329 5.585 2.594 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -12.818 6.053 5.097 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -12.148 7.647 4.809 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -13.888 8.040 3.058 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -14.573 6.464 3.404 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -14.226 8.507 5.611 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -15.601 8.595 4.528 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -16.136 7.398 6.528 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.230 6.360 5.188 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -14.897 6.274 6.237 1.00 25.97 H new ATOM 1020 N GLU A 64 -8.951 7.230 4.355 1.00 10.04 N ATOM 1021 CA GLU A 64 -8.184 8.174 5.108 1.00 10.94 C ATOM 1022 C GLU A 64 -7.117 7.542 5.933 1.00 9.74 C ATOM 1023 O GLU A 64 -6.631 8.164 6.877 1.00 9.42 O ATOM 1024 CB GLU A 64 -9.038 9.193 5.881 1.00 18.31 C ATOM 1025 CG GLU A 64 -9.804 10.147 4.963 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.069 10.763 5.544 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.489 10.481 6.698 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -11.779 11.578 4.898 1.00 32.61 O ATOM 0 H GLU A 64 -8.774 7.334 3.356 1.00 10.04 H new ATOM 0 HA GLU A 64 -7.656 8.768 4.362 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -9.747 8.659 6.514 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -8.393 9.772 6.542 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -9.133 10.954 4.670 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -10.071 9.608 4.054 1.00 24.16 H new ATOM 1035 N SER A 65 -6.676 6.307 5.632 1.00 6.85 N ATOM 1036 CA SER A 65 -5.777 5.468 6.361 1.00 6.90 C ATOM 1037 C SER A 65 -4.403 5.311 5.806 1.00 4.72 C ATOM 1038 O SER A 65 -4.260 5.179 4.591 1.00 3.91 O ATOM 1039 CB SER A 65 -6.447 4.091 6.510 1.00 7.28 C ATOM 1040 OG SER A 65 -5.846 3.217 7.453 1.00 10.56 O ATOM 0 H SER A 65 -6.989 5.847 4.777 1.00 6.85 H new ATOM 0 HA SER A 65 -5.604 5.969 7.313 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.489 4.242 6.793 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.450 3.601 5.537 1.00 7.28 H new ATOM 0 HG SER A 65 -5.604 2.376 7.012 1.00 10.56 H new ATOM 1046 N THR A 66 -3.375 5.225 6.668 1.00 4.48 N ATOM 1047 CA THR A 66 -2.002 5.197 6.269 1.00 3.80 C ATOM 1048 C THR A 66 -1.404 3.832 6.276 1.00 4.60 C ATOM 1049 O THR A 66 -1.600 3.078 7.227 1.00 5.33 O ATOM 1050 CB THR A 66 -1.214 6.228 7.021 1.00 2.85 C ATOM 1051 OG1 THR A 66 -1.652 7.574 6.906 1.00 2.15 O ATOM 1052 CG2 THR A 66 0.263 6.258 6.595 1.00 3.40 C ATOM 0 H THR A 66 -3.504 5.173 7.679 1.00 4.48 H new ATOM 0 HA THR A 66 -1.957 5.477 5.217 1.00 3.80 H new ATOM 0 HB THR A 66 -1.365 5.894 8.047 1.00 2.85 H new ATOM 0 HG1 THR A 66 -1.068 8.155 7.437 1.00 2.15 H new ATOM 0 HG21 THR A 66 0.791 7.020 7.168 1.00 3.40 H new ATOM 0 HG22 THR A 66 0.716 5.284 6.783 1.00 3.40 H new ATOM 0 HG23 THR A 66 0.331 6.491 5.532 1.00 3.40 H new ATOM 1060 N LEU A 67 -0.763 3.486 5.145 1.00 4.17 N ATOM 1061 CA LEU A 67 -0.012 2.274 5.033 1.00 3.85 C ATOM 1062 C LEU A 67 1.426 2.659 5.111 1.00 3.80 C ATOM 1063 O LEU A 67 1.716 3.837 4.909 1.00 5.54 O ATOM 1064 CB LEU A 67 -0.239 1.666 3.639 1.00 7.18 C ATOM 1065 CG LEU A 67 -1.546 0.891 3.402 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -2.748 1.843 3.521 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.497 0.362 1.959 1.00 8.12 C ATOM 0 H LEU A 67 -0.766 4.054 4.298 1.00 4.17 H new ATOM 0 HA LEU A 67 -0.303 1.565 5.808 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -0.191 2.474 2.909 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.593 0.994 3.426 1.00 7.18 H new ATOM 0 HG LEU A 67 -1.649 0.087 4.131 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.670 1.287 3.352 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -2.767 2.282 4.518 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -2.660 2.635 2.777 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.408 -0.197 1.745 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.415 1.200 1.267 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -0.634 -0.293 1.841 1.00 8.12 H new ATOM 1079 N HIS A 68 2.409 1.860 5.562 1.00 2.94 N ATOM 1080 CA HIS A 68 3.789 2.204 5.717 1.00 4.17 C ATOM 1081 C HIS A 68 4.597 1.366 4.787 1.00 5.32 C ATOM 1082 O HIS A 68 4.556 0.137 4.788 1.00 7.70 O ATOM 1083 CB HIS A 68 4.461 2.058 7.093 1.00 5.57 C ATOM 1084 CG HIS A 68 5.889 2.498 7.223 1.00 9.95 C ATOM 1085 ND1 HIS A 68 6.405 3.570 6.523 1.00 13.74 N ATOM 1086 CD2 HIS A 68 6.888 2.018 8.010 1.00 12.79 C ATOM 1087 CE1 HIS A 68 7.650 3.740 7.044 1.00 14.75 C ATOM 1088 NE2 HIS A 68 8.009 2.818 7.917 1.00 16.30 N ATOM 0 H HIS A 68 2.223 0.897 5.840 1.00 2.94 H new ATOM 0 HA HIS A 68 3.772 3.277 5.523 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.870 2.620 7.816 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.406 1.009 7.383 1.00 5.57 H new ATOM 0 HD1 HIS A 68 5.956 4.111 5.784 1.00 13.74 H new ATOM 0 HD2 HIS A 68 6.815 1.132 8.624 1.00 12.79 H new ATOM 0 HE1 HIS A 68 8.292 4.563 6.766 1.00 14.75 H new ATOM 1096 N LEU A 69 5.402 2.014 3.926 1.00 5.29 N ATOM 1097 CA LEU A 69 6.068 1.347 2.850 1.00 3.97 C ATOM 1098 C LEU A 69 7.502 1.164 3.211 1.00 5.07 C ATOM 1099 O LEU A 69 8.275 2.121 3.231 1.00 4.34 O ATOM 1100 CB LEU A 69 5.971 2.211 1.581 1.00 6.08 C ATOM 1101 CG LEU A 69 6.732 1.800 0.309 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.651 0.274 0.134 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.250 2.583 -0.924 1.00 6.87 C ATOM 0 H LEU A 69 5.593 3.015 3.977 1.00 5.29 H new ATOM 0 HA LEU A 69 5.604 0.378 2.668 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.916 2.283 1.318 1.00 6.08 H new ATOM 0 HB3 LEU A 69 6.302 3.215 1.847 1.00 6.08 H new ATOM 0 HG LEU A 69 7.784 2.064 0.417 1.00 7.37 H new ATOM 0 HD11 LEU A 69 7.190 -0.018 -0.767 1.00 9.96 H new ATOM 0 HD12 LEU A 69 7.098 -0.216 0.999 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.607 -0.027 0.046 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.813 2.263 -1.801 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.189 2.392 -1.084 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.407 3.649 -0.762 1.00 6.87 H new ATOM 1115 N VAL A 70 7.841 -0.104 3.501 1.00 4.29 N ATOM 1116 CA VAL A 70 9.156 -0.512 3.888 1.00 6.26 C ATOM 1117 C VAL A 70 9.748 -1.374 2.827 1.00 9.22 C ATOM 1118 O VAL A 70 9.032 -1.948 2.008 1.00 9.36 O ATOM 1119 CB VAL A 70 9.255 -1.156 5.240 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.830 -0.092 6.266 1.00 9.76 C ATOM 1121 CG2 VAL A 70 8.526 -2.487 5.490 1.00 8.54 C ATOM 0 H VAL A 70 7.174 -0.875 3.465 1.00 4.29 H new ATOM 0 HA VAL A 70 9.735 0.405 3.992 1.00 6.26 H new ATOM 0 HB VAL A 70 10.292 -1.480 5.330 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.885 -0.512 7.270 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.496 0.768 6.196 1.00 9.76 H new ATOM 0 HG13 VAL A 70 7.807 0.224 6.060 1.00 9.76 H new ATOM 0 HG21 VAL A 70 8.702 -2.811 6.516 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.456 -2.351 5.331 1.00 8.54 H new ATOM 0 HG23 VAL A 70 8.902 -3.243 4.801 1.00 8.54 H new ATOM 1131 N LEU A 71 11.091 -1.448 2.852 1.00 12.71 N ATOM 1132 CA LEU A 71 11.774 -2.228 1.867 1.00 16.06 C ATOM 1133 C LEU A 71 11.786 -3.680 2.201 1.00 18.09 C ATOM 1134 O LEU A 71 12.377 -4.170 3.162 1.00 19.26 O ATOM 1135 CB LEU A 71 13.186 -1.641 1.702 1.00 17.10 C ATOM 1136 CG LEU A 71 14.205 -2.456 0.888 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.823 -2.655 -0.589 1.00 19.57 C ATOM 1138 CD2 LEU A 71 15.649 -1.937 0.987 1.00 17.51 C ATOM 0 H LEU A 71 11.690 -0.982 3.534 1.00 12.71 H new ATOM 0 HA LEU A 71 11.245 -2.172 0.916 1.00 16.06 H new ATOM 0 HB2 LEU A 71 13.090 -0.661 1.235 1.00 17.10 H new ATOM 0 HB3 LEU A 71 13.602 -1.481 2.697 1.00 17.10 H new ATOM 0 HG LEU A 71 14.168 -3.432 1.372 1.00 19.37 H new ATOM 0 HD11 LEU A 71 14.595 -3.240 -1.089 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.871 -3.183 -0.651 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.731 -1.684 -1.075 1.00 19.57 H new ATOM 0 HD21 LEU A 71 16.304 -2.567 0.385 1.00 17.51 H new ATOM 0 HD22 LEU A 71 15.693 -0.912 0.620 1.00 17.51 H new ATOM 0 HD23 LEU A 71 15.975 -1.964 2.027 1.00 17.51 H new ATOM 1150 N ARG A 72 11.068 -4.427 1.343 1.00 21.47 N ATOM 1151 CA ARG A 72 11.129 -5.855 1.370 1.00 25.83 C ATOM 1152 C ARG A 72 12.499 -6.393 1.138 1.00 27.74 C ATOM 1153 O ARG A 72 13.333 -5.917 0.369 1.00 30.65 O ATOM 1154 CB ARG A 72 10.121 -6.439 0.366 1.00 28.49 C ATOM 1155 CG ARG A 72 9.580 -7.844 0.642 1.00 31.79 C ATOM 1156 CD ARG A 72 8.426 -8.240 -0.281 1.00 34.05 C ATOM 1157 NE ARG A 72 7.981 -9.493 0.391 1.00 35.08 N ATOM 1158 CZ ARG A 72 7.154 -10.397 -0.211 1.00 34.67 C ATOM 1159 NH1 ARG A 72 6.348 -9.948 -1.218 1.00 35.02 N ATOM 1160 NH2 ARG A 72 7.182 -11.728 0.087 1.00 34.97 N ATOM 0 H ARG A 72 10.446 -4.043 0.632 1.00 21.47 H new ATOM 0 HA ARG A 72 10.859 -6.169 2.378 1.00 25.83 H new ATOM 0 HB2 ARG A 72 9.272 -5.758 0.307 1.00 28.49 H new ATOM 0 HB3 ARG A 72 10.592 -6.447 -0.617 1.00 28.49 H new ATOM 0 HG2 ARG A 72 10.389 -8.566 0.531 1.00 31.79 H new ATOM 0 HG3 ARG A 72 9.244 -7.899 1.677 1.00 31.79 H new ATOM 0 HD2 ARG A 72 7.642 -7.484 -0.316 1.00 34.05 H new ATOM 0 HD3 ARG A 72 8.752 -8.410 -1.307 1.00 34.05 H new ATOM 0 HE ARG A 72 8.307 -9.683 1.339 1.00 35.08 H new ATOM 0 HH11 ARG A 72 6.378 -8.967 -1.496 1.00 35.02 H new ATOM 0 HH12 ARG A 72 5.716 -10.594 -1.692 1.00 35.02 H new ATOM 0 HH21 ARG A 72 7.839 -12.081 0.783 1.00 34.97 H new ATOM 0 HH22 ARG A 72 6.546 -12.370 -0.386 1.00 34.97 H new ATOM 1174 N LEU A 73 12.799 -7.447 1.918 1.00 28.93 N ATOM 1175 CA LEU A 73 13.944 -8.303 1.915 1.00 30.76 C ATOM 1176 C LEU A 73 13.548 -9.506 1.131 1.00 32.18 C ATOM 1177 O LEU A 73 12.404 -9.950 1.214 1.00 32.31 O ATOM 1178 CB LEU A 73 14.464 -8.624 3.327 1.00 30.53 C ATOM 1179 CG LEU A 73 15.745 -9.465 3.454 1.00 30.16 C ATOM 1180 CD1 LEU A 73 16.939 -8.693 2.866 1.00 29.11 C ATOM 1181 CD2 LEU A 73 15.816 -9.965 4.907 1.00 29.57 C ATOM 0 H LEU A 73 12.146 -7.733 2.648 1.00 28.93 H new ATOM 0 HA LEU A 73 14.800 -7.812 1.453 1.00 30.76 H new ATOM 0 HB2 LEU A 73 14.633 -7.679 3.843 1.00 30.53 H new ATOM 0 HB3 LEU A 73 13.670 -9.143 3.865 1.00 30.53 H new ATOM 0 HG LEU A 73 15.759 -10.373 2.852 1.00 30.16 H new ATOM 0 HD11 LEU A 73 17.843 -9.295 2.959 1.00 29.11 H new ATOM 0 HD12 LEU A 73 16.752 -8.480 1.813 1.00 29.11 H new ATOM 0 HD13 LEU A 73 17.069 -7.756 3.408 1.00 29.11 H new ATOM 0 HD21 LEU A 73 16.714 -10.568 5.041 1.00 29.57 H new ATOM 0 HD22 LEU A 73 15.848 -9.112 5.584 1.00 29.57 H new ATOM 0 HD23 LEU A 73 14.936 -10.570 5.127 1.00 29.57 H new ATOM 1193 N ARG A 74 14.436 -10.110 0.321 1.00 33.82 N ATOM 1194 CA ARG A 74 14.156 -11.264 -0.477 1.00 35.33 C ATOM 1195 C ARG A 74 14.242 -12.501 0.349 1.00 36.22 C ATOM 1196 O ARG A 74 14.702 -12.383 1.483 1.00 36.70 O ATOM 1197 CB ARG A 74 15.251 -11.329 -1.554 1.00 36.91 C ATOM 1198 CG ARG A 74 14.951 -10.342 -2.684 1.00 38.62 C ATOM 1199 CD ARG A 74 16.014 -10.574 -3.760 1.00 39.75 C ATOM 1200 NE ARG A 74 15.652 -9.667 -4.885 1.00 41.13 N ATOM 1201 CZ ARG A 74 16.588 -9.011 -5.632 1.00 41.91 C ATOM 1202 NH1 ARG A 74 17.932 -9.231 -5.542 1.00 42.75 N ATOM 1203 NH2 ARG A 74 16.160 -8.145 -6.596 1.00 41.93 N ATOM 0 H ARG A 74 15.395 -9.778 0.218 1.00 33.82 H new ATOM 0 HA ARG A 74 13.155 -11.196 -0.903 1.00 35.33 H new ATOM 0 HB2 ARG A 74 16.220 -11.099 -1.110 1.00 36.91 H new ATOM 0 HB3 ARG A 74 15.316 -12.341 -1.955 1.00 36.91 H new ATOM 0 HG2 ARG A 74 13.951 -10.505 -3.086 1.00 38.62 H new ATOM 0 HG3 ARG A 74 14.985 -9.315 -2.321 1.00 38.62 H new ATOM 0 HD2 ARG A 74 17.011 -10.349 -3.381 1.00 39.75 H new ATOM 0 HD3 ARG A 74 16.023 -11.615 -4.083 1.00 39.75 H new ATOM 0 HE ARG A 74 14.666 -9.531 -5.106 1.00 41.13 H new ATOM 0 HH11 ARG A 74 18.293 -9.923 -4.885 1.00 42.75 H new ATOM 0 HH12 ARG A 74 18.576 -8.704 -6.132 1.00 42.75 H new ATOM 0 HH21 ARG A 74 15.161 -8.000 -6.745 1.00 41.93 H new ATOM 0 HH22 ARG A 74 16.839 -7.642 -7.168 1.00 41.93 H new ATOM 1217 N GLY A 75 13.672 -13.645 -0.072 1.00 36.31 N ATOM 1218 CA GLY A 75 13.575 -14.839 0.709 1.00 36.07 C ATOM 1219 C GLY A 75 12.146 -15.263 0.706 1.00 36.16 C ATOM 1220 O GLY A 75 11.837 -16.332 0.183 1.00 36.26 O ATOM 0 H GLY A 75 13.260 -13.741 -1.000 1.00 36.31 H new ATOM 0 HA2 GLY A 75 14.208 -15.622 0.292 1.00 36.07 H new ATOM 0 HA3 GLY A 75 13.919 -14.660 1.728 1.00 36.07 H new ATOM 1224 N GLY A 76 11.297 -14.377 1.256 1.00 36.05 N ATOM 1225 CA GLY A 76 9.876 -14.535 1.237 1.00 36.19 C ATOM 1226 C GLY A 76 9.186 -13.405 1.988 1.00 36.20 C ATOM 1227 O GLY A 76 9.323 -12.225 1.567 1.00 36.13 O ATOM 1228 OXT GLY A 76 8.419 -13.689 2.946 1.00 36.27 O ATOM 0 H GLY A 76 11.607 -13.527 1.727 1.00 36.05 H new ATOM 0 HA2 GLY A 76 9.524 -14.558 0.206 1.00 36.19 H new ATOM 0 HA3 GLY A 76 9.608 -15.491 1.687 1.00 36.19 H new TER 1232 GLY A 76