USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 472 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 57 THR OG1 : rot 84:sc= 1.08 USER MOD Set 1.2: A 61 GLN : amide:sc= -1.27 K(o=-0.2,f=-0.84) USER MOD Set 2.1: A 40 ASN : amide:sc= -0.222 K(o=-0.22,f=-2.9!) USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 5 GLN : amide:sc= -0.617 K(o=-0.71,f=2.2) USER MOD Set 3.2: A 35 THR OG1 : rot -80:sc= -0.0938 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc=-0.00485 (180deg=-0.00485) USER MOD Single : A 11 GLN : amide:sc= -2.15 K(o=-2.2,f=-1.1) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= 1.2 (180deg=1.09) USER MOD Single : A 31 MET CE :methyl -153:sc= -0.0366 (180deg=-0.799) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 45 THR OG1 : rot 71:sc= 0.601 USER MOD Single : A 47 ASN : amide:sc= -0.384 K(o=-0.38,f=-3.2!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -178:sc= -0.431 USER MOD Single : A 63 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.014) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -0.732 K(o=-0.73,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.283 3.696 -15.645 1.00 0.30 N ATOM 66 CA GLN A 5 2.013 3.384 -14.252 1.00 0.25 C ATOM 67 C GLN A 5 0.513 3.321 -13.982 1.00 0.25 C ATOM 68 O GLN A 5 -0.279 3.774 -14.808 1.00 0.31 O ATOM 69 CB GLN A 5 2.689 4.427 -13.363 1.00 0.24 C ATOM 70 CG GLN A 5 2.155 5.859 -13.549 1.00 0.25 C ATOM 71 CD GLN A 5 2.951 6.867 -12.726 1.00 0.32 C ATOM 72 OE1 GLN A 5 3.149 8.005 -13.139 1.00 0.58 O ATOM 73 NE2 GLN A 5 3.412 6.452 -11.552 1.00 0.45 N ATOM 0 HA GLN A 5 2.421 2.400 -14.022 1.00 0.25 H new ATOM 0 HB2 GLN A 5 2.561 4.137 -12.320 1.00 0.24 H new ATOM 0 HB3 GLN A 5 3.760 4.422 -13.566 1.00 0.24 H new ATOM 0 HG2 GLN A 5 2.202 6.131 -14.603 1.00 0.25 H new ATOM 0 HG3 GLN A 5 1.106 5.897 -13.256 1.00 0.25 H new ATOM 0 HE21 GLN A 5 3.228 5.498 -11.240 1.00 0.45 H new ATOM 0 HE22 GLN A 5 3.950 7.087 -10.962 1.00 0.45 H new ATOM 82 N LYS A 6 0.120 2.803 -12.812 1.00 0.22 N ATOM 83 CA LYS A 6 -1.275 2.805 -12.399 1.00 0.25 C ATOM 84 C LYS A 6 -1.410 3.031 -10.900 1.00 0.24 C ATOM 85 O LYS A 6 -0.501 2.743 -10.119 1.00 0.23 O ATOM 86 CB LYS A 6 -1.969 1.494 -12.812 1.00 0.37 C ATOM 87 CG LYS A 6 -2.805 1.636 -14.089 1.00 0.52 C ATOM 88 CD LYS A 6 -4.094 2.445 -13.838 1.00 1.62 C ATOM 89 CE LYS A 6 -4.938 2.626 -15.109 1.00 1.94 C ATOM 90 NZ LYS A 6 -5.814 1.469 -15.382 1.00 2.42 N ATOM 0 H LYS A 6 0.756 2.378 -12.138 1.00 0.22 H new ATOM 0 HA LYS A 6 -1.768 3.633 -12.908 1.00 0.25 H new ATOM 0 HB2 LYS A 6 -1.215 0.722 -12.962 1.00 0.37 H new ATOM 0 HB3 LYS A 6 -2.612 1.158 -11.999 1.00 0.37 H new ATOM 0 HG2 LYS A 6 -2.211 2.127 -14.860 1.00 0.52 H new ATOM 0 HG3 LYS A 6 -3.064 0.647 -14.467 1.00 0.52 H new ATOM 0 HD2 LYS A 6 -4.692 1.941 -13.079 1.00 1.62 H new ATOM 0 HD3 LYS A 6 -3.831 3.425 -13.439 1.00 1.62 H new ATOM 0 HE2 LYS A 6 -5.549 3.523 -15.010 1.00 1.94 H new ATOM 0 HE3 LYS A 6 -4.276 2.784 -15.960 1.00 1.94 H new ATOM 0 HZ1 LYS A 6 -6.360 1.644 -16.250 1.00 2.42 H new ATOM 0 HZ2 LYS A 6 -5.233 0.615 -15.505 1.00 2.42 H new ATOM 0 HZ3 LYS A 6 -6.467 1.332 -14.584 1.00 2.42 H new ATOM 104 N GLU A 7 -2.596 3.517 -10.540 1.00 0.30 N ATOM 105 CA GLU A 7 -3.145 3.527 -9.204 1.00 0.33 C ATOM 106 C GLU A 7 -3.800 2.165 -8.979 1.00 0.39 C ATOM 107 O GLU A 7 -4.627 1.738 -9.787 1.00 0.69 O ATOM 108 CB GLU A 7 -4.144 4.691 -9.072 1.00 0.46 C ATOM 109 CG GLU A 7 -5.017 4.946 -10.315 1.00 0.73 C ATOM 110 CD GLU A 7 -6.060 6.025 -10.054 1.00 1.32 C ATOM 111 OE1 GLU A 7 -5.713 6.992 -9.344 1.00 2.33 O ATOM 112 OE2 GLU A 7 -7.177 5.868 -10.593 1.00 2.02 O ATOM 0 H GLU A 7 -3.230 3.937 -11.220 1.00 0.30 H new ATOM 0 HA GLU A 7 -2.379 3.683 -8.444 1.00 0.33 H new ATOM 0 HB2 GLU A 7 -4.798 4.494 -8.222 1.00 0.46 H new ATOM 0 HB3 GLU A 7 -3.590 5.601 -8.843 1.00 0.46 H new ATOM 0 HG2 GLU A 7 -4.384 5.245 -11.150 1.00 0.73 H new ATOM 0 HG3 GLU A 7 -5.514 4.021 -10.607 1.00 0.73 H new ATOM 119 N ILE A 8 -3.416 1.470 -7.908 1.00 0.22 N ATOM 120 CA ILE A 8 -4.183 0.356 -7.375 1.00 0.26 C ATOM 121 C ILE A 8 -4.891 0.881 -6.131 1.00 0.26 C ATOM 122 O ILE A 8 -4.341 1.743 -5.444 1.00 0.24 O ATOM 123 CB ILE A 8 -3.262 -0.843 -7.068 1.00 0.29 C ATOM 124 CG1 ILE A 8 -3.985 -2.182 -7.272 1.00 0.49 C ATOM 125 CG2 ILE A 8 -2.671 -0.793 -5.655 1.00 0.37 C ATOM 126 CD1 ILE A 8 -3.932 -2.582 -8.747 1.00 1.12 C ATOM 0 H ILE A 8 -2.561 1.668 -7.388 1.00 0.22 H new ATOM 0 HA ILE A 8 -4.915 -0.014 -8.093 1.00 0.26 H new ATOM 0 HB ILE A 8 -2.440 -0.768 -7.779 1.00 0.29 H new ATOM 0 HG12 ILE A 8 -3.519 -2.954 -6.660 1.00 0.49 H new ATOM 0 HG13 ILE A 8 -5.022 -2.099 -6.946 1.00 0.49 H new ATOM 0 HG21 ILE A 8 -2.032 -1.662 -5.497 1.00 0.37 H new ATOM 0 HG22 ILE A 8 -2.082 0.117 -5.539 1.00 0.37 H new ATOM 0 HG23 ILE A 8 -3.478 -0.798 -4.923 1.00 0.37 H new ATOM 0 HD11 ILE A 8 -4.447 -3.533 -8.885 1.00 1.12 H new ATOM 0 HD12 ILE A 8 -4.419 -1.815 -9.350 1.00 1.12 H new ATOM 0 HD13 ILE A 8 -2.893 -2.683 -9.059 1.00 1.12 H new ATOM 138 N ALA A 9 -6.071 0.337 -5.832 1.00 0.36 N ATOM 139 CA ALA A 9 -6.809 0.591 -4.606 1.00 0.35 C ATOM 140 C ALA A 9 -7.242 -0.756 -4.039 1.00 0.36 C ATOM 141 O ALA A 9 -7.762 -1.580 -4.789 1.00 0.41 O ATOM 142 CB ALA A 9 -8.004 1.506 -4.881 1.00 0.39 C ATOM 0 H ALA A 9 -6.549 -0.311 -6.458 1.00 0.36 H new ATOM 0 HA ALA A 9 -6.185 1.107 -3.876 1.00 0.35 H new ATOM 0 HB1 ALA A 9 -8.546 1.686 -3.952 1.00 0.39 H new ATOM 0 HB2 ALA A 9 -7.650 2.455 -5.285 1.00 0.39 H new ATOM 0 HB3 ALA A 9 -8.668 1.030 -5.602 1.00 0.39 H new ATOM 148 N MET A 10 -6.968 -1.007 -2.756 1.00 0.34 N ATOM 149 CA MET A 10 -7.187 -2.311 -2.141 1.00 0.36 C ATOM 150 C MET A 10 -7.368 -2.168 -0.629 1.00 0.36 C ATOM 151 O MET A 10 -7.095 -1.105 -0.070 1.00 0.36 O ATOM 152 CB MET A 10 -5.993 -3.214 -2.451 1.00 0.43 C ATOM 153 CG MET A 10 -4.706 -2.629 -1.852 1.00 0.46 C ATOM 154 SD MET A 10 -3.179 -2.988 -2.750 1.00 1.02 S ATOM 155 CE MET A 10 -2.058 -1.829 -1.936 1.00 0.84 C ATOM 0 H MET A 10 -6.588 -0.309 -2.117 1.00 0.34 H new ATOM 0 HA MET A 10 -8.096 -2.755 -2.548 1.00 0.36 H new ATOM 0 HB2 MET A 10 -6.169 -4.211 -2.047 1.00 0.43 H new ATOM 0 HB3 MET A 10 -5.882 -3.323 -3.530 1.00 0.43 H new ATOM 0 HG2 MET A 10 -4.819 -1.547 -1.786 1.00 0.46 H new ATOM 0 HG3 MET A 10 -4.601 -3.002 -0.833 1.00 0.46 H new ATOM 0 HE1 MET A 10 -1.063 -1.919 -2.372 1.00 0.84 H new ATOM 0 HE2 MET A 10 -2.424 -0.812 -2.073 1.00 0.84 H new ATOM 0 HE3 MET A 10 -2.010 -2.057 -0.871 1.00 0.84 H new ATOM 165 N GLN A 11 -7.806 -3.241 0.031 1.00 0.39 N ATOM 166 CA GLN A 11 -8.154 -3.231 1.443 1.00 0.39 C ATOM 167 C GLN A 11 -6.923 -3.613 2.255 1.00 0.40 C ATOM 168 O GLN A 11 -6.073 -4.362 1.772 1.00 0.54 O ATOM 169 CB GLN A 11 -9.324 -4.183 1.735 1.00 0.56 C ATOM 170 CG GLN A 11 -10.604 -3.866 0.944 1.00 0.37 C ATOM 171 CD GLN A 11 -10.514 -4.144 -0.558 1.00 1.09 C ATOM 172 OE1 GLN A 11 -11.076 -3.406 -1.359 1.00 2.90 O ATOM 173 NE2 GLN A 11 -9.789 -5.185 -0.968 1.00 0.59 N ATOM 0 H GLN A 11 -7.929 -4.152 -0.411 1.00 0.39 H new ATOM 0 HA GLN A 11 -8.480 -2.230 1.726 1.00 0.39 H new ATOM 0 HB2 GLN A 11 -9.013 -5.203 1.509 1.00 0.56 H new ATOM 0 HB3 GLN A 11 -9.550 -4.147 2.801 1.00 0.56 H new ATOM 0 HG2 GLN A 11 -11.425 -4.450 1.359 1.00 0.37 H new ATOM 0 HG3 GLN A 11 -10.854 -2.815 1.091 1.00 0.37 H new ATOM 0 HE21 GLN A 11 -9.329 -5.787 -0.285 1.00 0.59 H new ATOM 0 HE22 GLN A 11 -9.694 -5.379 -1.965 1.00 0.59 H new ATOM 182 N VAL A 12 -6.833 -3.124 3.493 1.00 0.38 N ATOM 183 CA VAL A 12 -5.774 -3.497 4.424 1.00 0.38 C ATOM 184 C VAL A 12 -6.398 -4.173 5.636 1.00 0.42 C ATOM 185 O VAL A 12 -7.592 -4.020 5.885 1.00 0.67 O ATOM 186 CB VAL A 12 -4.911 -2.286 4.830 1.00 0.42 C ATOM 187 CG1 VAL A 12 -3.483 -2.711 5.192 1.00 0.46 C ATOM 188 CG2 VAL A 12 -4.805 -1.269 3.698 1.00 0.48 C ATOM 0 H VAL A 12 -7.499 -2.454 3.878 1.00 0.38 H new ATOM 0 HA VAL A 12 -5.099 -4.196 3.930 1.00 0.38 H new ATOM 0 HB VAL A 12 -5.406 -1.841 5.693 1.00 0.42 H new ATOM 0 HG11 VAL A 12 -2.902 -1.833 5.473 1.00 0.46 H new ATOM 0 HG12 VAL A 12 -3.512 -3.410 6.028 1.00 0.46 H new ATOM 0 HG13 VAL A 12 -3.018 -3.193 4.332 1.00 0.46 H new ATOM 0 HG21 VAL A 12 -4.189 -0.429 4.020 1.00 0.48 H new ATOM 0 HG22 VAL A 12 -4.349 -1.740 2.827 1.00 0.48 H new ATOM 0 HG23 VAL A 12 -5.801 -0.910 3.437 1.00 0.48 H new ATOM 198 N SER A 13 -5.593 -4.919 6.390 1.00 0.40 N ATOM 199 CA SER A 13 -5.989 -5.531 7.638 1.00 0.44 C ATOM 200 C SER A 13 -4.887 -5.256 8.666 1.00 0.52 C ATOM 201 O SER A 13 -3.715 -5.549 8.406 1.00 0.76 O ATOM 202 CB SER A 13 -6.216 -7.025 7.381 1.00 0.67 C ATOM 203 OG SER A 13 -7.016 -7.582 8.404 1.00 0.79 O ATOM 0 H SER A 13 -4.625 -5.114 6.136 1.00 0.40 H new ATOM 0 HA SER A 13 -6.919 -5.122 8.034 1.00 0.44 H new ATOM 0 HB2 SER A 13 -6.700 -7.165 6.414 1.00 0.67 H new ATOM 0 HB3 SER A 13 -5.258 -7.543 7.336 1.00 0.67 H new ATOM 0 HG SER A 13 -7.155 -8.536 8.228 1.00 0.79 H new ATOM 299 N ALA A 22 -1.286 4.799 7.653 1.00 0.54 N ATOM 300 CA ALA A 22 -0.356 5.608 6.898 1.00 0.43 C ATOM 301 C ALA A 22 1.055 5.015 6.906 1.00 0.46 C ATOM 302 O ALA A 22 1.731 5.093 5.888 1.00 0.44 O ATOM 303 CB ALA A 22 -0.367 7.021 7.477 1.00 0.40 C ATOM 0 HA ALA A 22 -0.668 5.633 5.854 1.00 0.43 H new ATOM 0 HB1 ALA A 22 0.329 7.648 6.920 1.00 0.40 H new ATOM 0 HB2 ALA A 22 -1.371 7.438 7.400 1.00 0.40 H new ATOM 0 HB3 ALA A 22 -0.067 6.987 8.524 1.00 0.40 H new ATOM 309 N ARG A 23 1.522 4.447 8.025 1.00 0.53 N ATOM 310 CA ARG A 23 2.854 3.849 8.111 1.00 0.57 C ATOM 311 C ARG A 23 3.024 2.755 7.062 1.00 0.46 C ATOM 312 O ARG A 23 4.038 2.732 6.364 1.00 0.45 O ATOM 313 CB ARG A 23 3.125 3.289 9.516 1.00 0.74 C ATOM 314 CG ARG A 23 3.394 4.418 10.518 1.00 0.89 C ATOM 315 CD ARG A 23 4.900 4.737 10.572 1.00 1.22 C ATOM 316 NE ARG A 23 5.196 6.179 10.635 1.00 1.84 N ATOM 317 CZ ARG A 23 4.916 7.002 11.658 1.00 2.44 C ATOM 318 NH1 ARG A 23 4.178 6.569 12.683 1.00 3.40 N ATOM 319 NH2 ARG A 23 5.383 8.256 11.646 1.00 3.37 N ATOM 0 H ARG A 23 0.987 4.391 8.892 1.00 0.53 H new ATOM 0 HA ARG A 23 3.582 4.636 7.915 1.00 0.57 H new ATOM 0 HB2 ARG A 23 2.269 2.701 9.848 1.00 0.74 H new ATOM 0 HB3 ARG A 23 3.982 2.616 9.483 1.00 0.74 H new ATOM 0 HG2 ARG A 23 2.837 5.309 10.230 1.00 0.89 H new ATOM 0 HG3 ARG A 23 3.041 4.127 11.507 1.00 0.89 H new ATOM 0 HD2 ARG A 23 5.336 4.247 11.443 1.00 1.22 H new ATOM 0 HD3 ARG A 23 5.384 4.313 9.692 1.00 1.22 H new ATOM 0 HE ARG A 23 5.658 6.591 9.824 1.00 1.84 H new ATOM 0 HH11 ARG A 23 3.826 5.612 12.690 1.00 3.40 H new ATOM 0 HH12 ARG A 23 3.966 7.196 13.460 1.00 3.40 H new ATOM 0 HH21 ARG A 23 5.949 8.582 10.862 1.00 3.37 H new ATOM 0 HH22 ARG A 23 5.173 8.886 12.421 1.00 3.37 H new ATOM 333 N ILE A 24 2.028 1.867 6.957 1.00 0.44 N ATOM 334 CA ILE A 24 2.024 0.773 5.994 1.00 0.43 C ATOM 335 C ILE A 24 2.380 1.340 4.616 1.00 0.33 C ATOM 336 O ILE A 24 3.405 0.988 4.025 1.00 0.34 O ATOM 337 CB ILE A 24 0.644 0.069 5.971 1.00 0.45 C ATOM 338 CG1 ILE A 24 0.293 -0.678 7.267 1.00 0.68 C ATOM 339 CG2 ILE A 24 0.581 -1.004 4.888 1.00 0.58 C ATOM 340 CD1 ILE A 24 -0.154 0.227 8.409 1.00 1.61 C ATOM 0 H ILE A 24 1.196 1.893 7.547 1.00 0.44 H new ATOM 0 HA ILE A 24 2.762 0.023 6.279 1.00 0.43 H new ATOM 0 HB ILE A 24 -0.051 0.892 5.805 1.00 0.45 H new ATOM 0 HG12 ILE A 24 -0.500 -1.396 7.056 1.00 0.68 H new ATOM 0 HG13 ILE A 24 1.163 -1.250 7.591 1.00 0.68 H new ATOM 0 HG21 ILE A 24 -0.401 -1.477 4.901 1.00 0.58 H new ATOM 0 HG22 ILE A 24 0.751 -0.547 3.913 1.00 0.58 H new ATOM 0 HG23 ILE A 24 1.348 -1.756 5.075 1.00 0.58 H new ATOM 0 HD11 ILE A 24 -0.383 -0.379 9.286 1.00 1.61 H new ATOM 0 HD12 ILE A 24 0.644 0.929 8.651 1.00 1.61 H new ATOM 0 HD13 ILE A 24 -1.044 0.780 8.108 1.00 1.61 H new ATOM 352 N GLU A 25 1.541 2.251 4.121 1.00 0.25 N ATOM 353 CA GLU A 25 1.700 2.735 2.764 1.00 0.19 C ATOM 354 C GLU A 25 2.908 3.660 2.624 1.00 0.20 C ATOM 355 O GLU A 25 3.546 3.689 1.579 1.00 0.32 O ATOM 356 CB GLU A 25 0.421 3.404 2.256 1.00 0.21 C ATOM 357 CG GLU A 25 0.051 2.822 0.880 1.00 0.22 C ATOM 358 CD GLU A 25 -0.452 1.378 0.927 1.00 1.23 C ATOM 359 OE1 GLU A 25 -0.546 0.833 2.047 1.00 2.57 O ATOM 360 OE2 GLU A 25 -0.738 0.849 -0.168 1.00 1.92 O ATOM 0 H GLU A 25 0.760 2.658 4.635 1.00 0.25 H new ATOM 0 HA GLU A 25 1.890 1.865 2.135 1.00 0.19 H new ATOM 0 HB2 GLU A 25 -0.393 3.241 2.963 1.00 0.21 H new ATOM 0 HB3 GLU A 25 0.567 4.482 2.180 1.00 0.21 H new ATOM 0 HG2 GLU A 25 -0.718 3.448 0.427 1.00 0.22 H new ATOM 0 HG3 GLU A 25 0.925 2.870 0.230 1.00 0.22 H new ATOM 367 N LYS A 26 3.234 4.444 3.654 1.00 0.22 N ATOM 368 CA LYS A 26 4.434 5.260 3.668 1.00 0.26 C ATOM 369 C LYS A 26 5.665 4.384 3.442 1.00 0.22 C ATOM 370 O LYS A 26 6.568 4.769 2.700 1.00 0.25 O ATOM 371 CB LYS A 26 4.522 6.017 4.994 1.00 0.40 C ATOM 372 CG LYS A 26 3.670 7.295 4.993 1.00 0.55 C ATOM 373 CD LYS A 26 4.437 8.428 4.287 1.00 0.64 C ATOM 374 CE LYS A 26 3.689 9.768 4.322 1.00 0.81 C ATOM 375 NZ LYS A 26 3.642 10.360 5.676 1.00 1.94 N ATOM 0 H LYS A 26 2.668 4.526 4.499 1.00 0.22 H new ATOM 0 HA LYS A 26 4.392 5.990 2.860 1.00 0.26 H new ATOM 0 HB2 LYS A 26 4.195 5.365 5.804 1.00 0.40 H new ATOM 0 HB3 LYS A 26 5.562 6.276 5.194 1.00 0.40 H new ATOM 0 HG2 LYS A 26 2.723 7.112 4.485 1.00 0.55 H new ATOM 0 HG3 LYS A 26 3.432 7.586 6.016 1.00 0.55 H new ATOM 0 HD2 LYS A 26 5.412 8.549 4.759 1.00 0.64 H new ATOM 0 HD3 LYS A 26 4.618 8.146 3.250 1.00 0.64 H new ATOM 0 HE2 LYS A 26 4.173 10.468 3.641 1.00 0.81 H new ATOM 0 HE3 LYS A 26 2.672 9.621 3.959 1.00 0.81 H new ATOM 0 HZ1 LYS A 26 3.126 11.262 5.643 1.00 1.94 H new ATOM 0 HZ2 LYS A 26 3.156 9.707 6.324 1.00 1.94 H new ATOM 0 HZ3 LYS A 26 4.611 10.527 6.016 1.00 1.94 H new ATOM 389 N GLY A 27 5.676 3.194 4.047 1.00 0.23 N ATOM 390 CA GLY A 27 6.636 2.154 3.722 1.00 0.27 C ATOM 391 C GLY A 27 6.697 1.956 2.209 1.00 0.27 C ATOM 392 O GLY A 27 7.761 2.092 1.606 1.00 0.33 O ATOM 0 H GLY A 27 5.014 2.931 4.777 1.00 0.23 H new ATOM 0 HA2 GLY A 27 7.621 2.425 4.102 1.00 0.27 H new ATOM 0 HA3 GLY A 27 6.352 1.221 4.208 1.00 0.27 H new ATOM 396 N LEU A 28 5.549 1.685 1.582 1.00 0.26 N ATOM 397 CA LEU A 28 5.491 1.486 0.143 1.00 0.29 C ATOM 398 C LEU A 28 5.881 2.723 -0.656 1.00 0.29 C ATOM 399 O LEU A 28 6.455 2.580 -1.726 1.00 0.32 O ATOM 400 CB LEU A 28 4.119 0.992 -0.280 1.00 0.30 C ATOM 401 CG LEU A 28 3.792 -0.390 0.294 1.00 0.30 C ATOM 402 CD1 LEU A 28 2.371 -0.681 -0.175 1.00 0.34 C ATOM 403 CD2 LEU A 28 4.809 -1.481 -0.096 1.00 0.31 C ATOM 0 H LEU A 28 4.649 1.600 2.055 1.00 0.26 H new ATOM 0 HA LEU A 28 6.235 0.723 -0.086 1.00 0.29 H new ATOM 0 HB2 LEU A 28 3.363 1.706 0.046 1.00 0.30 H new ATOM 0 HB3 LEU A 28 4.070 0.951 -1.368 1.00 0.30 H new ATOM 0 HG LEU A 28 3.861 -0.394 1.382 1.00 0.30 H new ATOM 0 HD11 LEU A 28 2.059 -1.657 0.195 1.00 0.34 H new ATOM 0 HD12 LEU A 28 1.697 0.085 0.209 1.00 0.34 H new ATOM 0 HD13 LEU A 28 2.340 -0.679 -1.265 1.00 0.34 H new ATOM 0 HD21 LEU A 28 4.511 -2.431 0.347 1.00 0.31 H new ATOM 0 HD22 LEU A 28 4.838 -1.580 -1.181 1.00 0.31 H new ATOM 0 HD23 LEU A 28 5.798 -1.204 0.270 1.00 0.31 H new ATOM 415 N LYS A 29 5.627 3.934 -0.162 1.00 0.27 N ATOM 416 CA LYS A 29 6.108 5.153 -0.799 1.00 0.32 C ATOM 417 C LYS A 29 7.650 5.186 -0.843 1.00 0.34 C ATOM 418 O LYS A 29 8.224 5.934 -1.630 1.00 0.40 O ATOM 419 CB LYS A 29 5.383 6.394 -0.242 1.00 0.40 C ATOM 420 CG LYS A 29 5.981 7.733 -0.710 1.00 0.55 C ATOM 421 CD LYS A 29 4.929 8.783 -1.091 1.00 1.03 C ATOM 422 CE LYS A 29 3.901 9.101 0.001 1.00 1.45 C ATOM 423 NZ LYS A 29 3.009 10.212 -0.406 1.00 2.09 N ATOM 0 H LYS A 29 5.085 4.094 0.687 1.00 0.27 H new ATOM 0 HA LYS A 29 5.835 5.167 -1.854 1.00 0.32 H new ATOM 0 HB2 LYS A 29 4.335 6.353 -0.538 1.00 0.40 H new ATOM 0 HB3 LYS A 29 5.408 6.358 0.847 1.00 0.40 H new ATOM 0 HG2 LYS A 29 6.611 8.135 0.083 1.00 0.55 H new ATOM 0 HG3 LYS A 29 6.627 7.551 -1.569 1.00 0.55 H new ATOM 0 HD2 LYS A 29 5.442 9.705 -1.365 1.00 1.03 H new ATOM 0 HD3 LYS A 29 4.398 8.437 -1.978 1.00 1.03 H new ATOM 0 HE2 LYS A 29 3.306 8.213 0.213 1.00 1.45 H new ATOM 0 HE3 LYS A 29 4.418 9.366 0.924 1.00 1.45 H new ATOM 0 HZ1 LYS A 29 2.172 10.229 0.211 1.00 2.09 H new ATOM 0 HZ2 LYS A 29 3.519 11.115 -0.322 1.00 2.09 H new ATOM 0 HZ3 LYS A 29 2.710 10.073 -1.392 1.00 2.09 H new ATOM 437 N ARG A 30 8.343 4.365 -0.044 1.00 0.33 N ATOM 438 CA ARG A 30 9.781 4.161 -0.204 1.00 0.36 C ATOM 439 C ARG A 30 10.155 3.085 -1.250 1.00 0.35 C ATOM 440 O ARG A 30 11.336 2.970 -1.574 1.00 0.44 O ATOM 441 CB ARG A 30 10.418 3.835 1.161 1.00 0.42 C ATOM 442 CG ARG A 30 11.588 4.764 1.526 1.00 0.72 C ATOM 443 CD ARG A 30 11.123 5.909 2.443 1.00 1.01 C ATOM 444 NE ARG A 30 12.251 6.722 2.935 1.00 1.82 N ATOM 445 CZ ARG A 30 13.140 6.335 3.868 1.00 2.73 C ATOM 446 NH1 ARG A 30 13.052 5.114 4.404 1.00 3.47 N ATOM 447 NH2 ARG A 30 14.110 7.168 4.262 1.00 3.60 N ATOM 0 H ARG A 30 7.927 3.832 0.720 1.00 0.33 H new ATOM 0 HA ARG A 30 10.182 5.097 -0.593 1.00 0.36 H new ATOM 0 HB2 ARG A 30 9.654 3.903 1.936 1.00 0.42 H new ATOM 0 HB3 ARG A 30 10.772 2.804 1.152 1.00 0.42 H new ATOM 0 HG2 ARG A 30 12.370 4.190 2.024 1.00 0.72 H new ATOM 0 HG3 ARG A 30 12.025 5.177 0.617 1.00 0.72 H new ATOM 0 HD2 ARG A 30 10.427 6.548 1.899 1.00 1.01 H new ATOM 0 HD3 ARG A 30 10.579 5.494 3.292 1.00 1.01 H new ATOM 0 HE ARG A 30 12.367 7.653 2.535 1.00 1.82 H new ATOM 0 HH11 ARG A 30 12.312 4.478 4.106 1.00 3.47 H new ATOM 0 HH12 ARG A 30 13.725 4.818 5.111 1.00 3.47 H new ATOM 0 HH21 ARG A 30 14.178 8.101 3.855 1.00 3.60 H new ATOM 0 HH22 ARG A 30 14.782 6.870 4.970 1.00 3.60 H new ATOM 461 N MET A 31 9.226 2.249 -1.739 1.00 0.30 N ATOM 462 CA MET A 31 9.573 1.136 -2.631 1.00 0.28 C ATOM 463 C MET A 31 9.981 1.645 -4.025 1.00 0.21 C ATOM 464 O MET A 31 9.328 2.533 -4.577 1.00 0.20 O ATOM 465 CB MET A 31 8.432 0.108 -2.749 1.00 0.30 C ATOM 466 CG MET A 31 8.545 -1.117 -1.827 1.00 0.49 C ATOM 467 SD MET A 31 8.394 -0.894 -0.034 1.00 2.24 S ATOM 468 CE MET A 31 10.035 -0.333 0.457 1.00 3.38 C ATOM 0 H MET A 31 8.230 2.324 -1.531 1.00 0.30 H new ATOM 0 HA MET A 31 10.427 0.630 -2.181 1.00 0.28 H new ATOM 0 HB2 MET A 31 7.489 0.613 -2.539 1.00 0.30 H new ATOM 0 HB3 MET A 31 8.385 -0.239 -3.781 1.00 0.30 H new ATOM 0 HG2 MET A 31 7.780 -1.830 -2.134 1.00 0.49 H new ATOM 0 HG3 MET A 31 9.511 -1.584 -2.019 1.00 0.49 H new ATOM 0 HE1 MET A 31 10.221 -0.615 1.493 1.00 3.38 H new ATOM 0 HE2 MET A 31 10.785 -0.796 -0.185 1.00 3.38 H new ATOM 0 HE3 MET A 31 10.093 0.751 0.360 1.00 3.38 H new ATOM 478 N PRO A 32 11.041 1.077 -4.622 1.00 0.23 N ATOM 479 CA PRO A 32 11.578 1.537 -5.892 1.00 0.24 C ATOM 480 C PRO A 32 10.604 1.221 -7.030 1.00 0.24 C ATOM 481 O PRO A 32 10.642 0.124 -7.574 1.00 0.37 O ATOM 482 CB PRO A 32 12.908 0.792 -6.052 1.00 0.34 C ATOM 483 CG PRO A 32 12.676 -0.517 -5.294 1.00 0.36 C ATOM 484 CD PRO A 32 11.794 -0.069 -4.131 1.00 0.32 C ATOM 0 HA PRO A 32 11.726 2.617 -5.920 1.00 0.24 H new ATOM 0 HB2 PRO A 32 13.144 0.612 -7.101 1.00 0.34 H new ATOM 0 HB3 PRO A 32 13.739 1.358 -5.631 1.00 0.34 H new ATOM 0 HG2 PRO A 32 12.181 -1.264 -5.915 1.00 0.36 H new ATOM 0 HG3 PRO A 32 13.611 -0.958 -4.949 1.00 0.36 H new ATOM 0 HD2 PRO A 32 11.125 -0.870 -3.816 1.00 0.32 H new ATOM 0 HD3 PRO A 32 12.397 0.202 -3.264 1.00 0.32 H new ATOM 492 N GLY A 33 9.747 2.180 -7.390 1.00 0.20 N ATOM 493 CA GLY A 33 8.779 2.065 -8.474 1.00 0.19 C ATOM 494 C GLY A 33 7.432 2.668 -8.078 1.00 0.19 C ATOM 495 O GLY A 33 6.572 2.881 -8.931 1.00 0.23 O ATOM 0 H GLY A 33 9.710 3.084 -6.918 1.00 0.20 H new ATOM 0 HA2 GLY A 33 9.160 2.571 -9.361 1.00 0.19 H new ATOM 0 HA3 GLY A 33 8.647 1.016 -8.738 1.00 0.19 H new ATOM 499 N VAL A 34 7.233 2.956 -6.787 1.00 0.19 N ATOM 500 CA VAL A 34 6.118 3.772 -6.341 1.00 0.16 C ATOM 501 C VAL A 34 6.281 5.215 -6.826 1.00 0.17 C ATOM 502 O VAL A 34 7.387 5.654 -7.139 1.00 0.24 O ATOM 503 CB VAL A 34 6.051 3.692 -4.811 1.00 0.19 C ATOM 504 CG1 VAL A 34 7.142 4.579 -4.195 1.00 0.26 C ATOM 505 CG2 VAL A 34 4.655 4.054 -4.283 1.00 0.26 C ATOM 0 H VAL A 34 7.839 2.629 -6.034 1.00 0.19 H new ATOM 0 HA VAL A 34 5.183 3.402 -6.762 1.00 0.16 H new ATOM 0 HB VAL A 34 6.235 2.661 -4.510 1.00 0.19 H new ATOM 0 HG11 VAL A 34 7.090 4.518 -3.108 1.00 0.26 H new ATOM 0 HG12 VAL A 34 8.121 4.237 -4.531 1.00 0.26 H new ATOM 0 HG13 VAL A 34 6.991 5.612 -4.508 1.00 0.26 H new ATOM 0 HG21 VAL A 34 4.648 3.985 -3.195 1.00 0.26 H new ATOM 0 HG22 VAL A 34 4.405 5.071 -4.584 1.00 0.26 H new ATOM 0 HG23 VAL A 34 3.920 3.363 -4.695 1.00 0.26 H new ATOM 515 N THR A 35 5.180 5.964 -6.844 1.00 0.21 N ATOM 516 CA THR A 35 5.175 7.416 -6.968 1.00 0.28 C ATOM 517 C THR A 35 4.471 8.043 -5.770 1.00 0.25 C ATOM 518 O THR A 35 5.068 8.878 -5.091 1.00 0.31 O ATOM 519 CB THR A 35 4.561 7.867 -8.304 1.00 0.39 C ATOM 520 OG1 THR A 35 4.275 6.738 -9.094 1.00 0.47 O ATOM 521 CG2 THR A 35 5.539 8.728 -9.105 1.00 0.51 C ATOM 0 H THR A 35 4.244 5.565 -6.771 1.00 0.21 H new ATOM 0 HA THR A 35 6.207 7.767 -6.971 1.00 0.28 H new ATOM 0 HB THR A 35 3.663 8.439 -8.071 1.00 0.39 H new ATOM 0 HG1 THR A 35 5.096 6.427 -9.529 1.00 0.47 H new ATOM 0 HG21 THR A 35 5.074 9.030 -10.043 1.00 0.51 H new ATOM 0 HG22 THR A 35 5.800 9.615 -8.528 1.00 0.51 H new ATOM 0 HG23 THR A 35 6.441 8.154 -9.316 1.00 0.51 H new ATOM 529 N ASP A 36 3.220 7.648 -5.496 1.00 0.22 N ATOM 530 CA ASP A 36 2.465 8.229 -4.389 1.00 0.22 C ATOM 531 C ASP A 36 1.577 7.194 -3.703 1.00 0.24 C ATOM 532 O ASP A 36 1.318 6.134 -4.269 1.00 0.49 O ATOM 533 CB ASP A 36 1.691 9.483 -4.823 1.00 0.32 C ATOM 534 CG ASP A 36 1.715 10.527 -3.720 1.00 1.21 C ATOM 535 OD1 ASP A 36 1.551 10.113 -2.548 1.00 2.26 O ATOM 536 OD2 ASP A 36 1.965 11.706 -4.024 1.00 2.23 O ATOM 0 H ASP A 36 2.717 6.934 -6.024 1.00 0.22 H new ATOM 0 HA ASP A 36 3.185 8.558 -3.640 1.00 0.22 H new ATOM 0 HB2 ASP A 36 2.132 9.894 -5.731 1.00 0.32 H new ATOM 0 HB3 ASP A 36 0.660 9.218 -5.060 1.00 0.32 H new ATOM 541 N ALA A 37 1.131 7.500 -2.483 1.00 0.22 N ATOM 542 CA ALA A 37 0.304 6.654 -1.636 1.00 0.26 C ATOM 543 C ALA A 37 -0.709 7.516 -0.883 1.00 0.35 C ATOM 544 O ALA A 37 -0.337 8.565 -0.357 1.00 0.62 O ATOM 545 CB ALA A 37 1.194 5.890 -0.657 1.00 0.45 C ATOM 0 H ALA A 37 1.351 8.392 -2.041 1.00 0.22 H new ATOM 0 HA ALA A 37 -0.239 5.936 -2.250 1.00 0.26 H new ATOM 0 HB1 ALA A 37 0.576 5.256 -0.022 1.00 0.45 H new ATOM 0 HB2 ALA A 37 1.898 5.271 -1.213 1.00 0.45 H new ATOM 0 HB3 ALA A 37 1.744 6.598 -0.037 1.00 0.45 H new ATOM 551 N ASN A 38 -1.970 7.072 -0.826 1.00 0.25 N ATOM 552 CA ASN A 38 -3.100 7.806 -0.271 1.00 0.32 C ATOM 553 C ASN A 38 -4.015 6.822 0.457 1.00 0.25 C ATOM 554 O ASN A 38 -4.665 5.988 -0.173 1.00 0.24 O ATOM 555 CB ASN A 38 -3.875 8.512 -1.395 1.00 0.43 C ATOM 556 CG ASN A 38 -3.158 9.764 -1.890 1.00 0.70 C ATOM 557 OD1 ASN A 38 -2.947 10.701 -1.128 1.00 1.55 O ATOM 558 ND2 ASN A 38 -2.788 9.807 -3.169 1.00 1.16 N ATOM 0 H ASN A 38 -2.236 6.154 -1.181 1.00 0.25 H new ATOM 0 HA ASN A 38 -2.740 8.562 0.427 1.00 0.32 H new ATOM 0 HB2 ASN A 38 -4.014 7.822 -2.227 1.00 0.43 H new ATOM 0 HB3 ASN A 38 -4.868 8.782 -1.035 1.00 0.43 H new ATOM 0 HD21 ASN A 38 -2.317 10.634 -3.536 1.00 1.16 H new ATOM 0 HD22 ASN A 38 -2.976 9.013 -3.781 1.00 1.16 H new ATOM 565 N VAL A 39 -4.058 6.909 1.788 1.00 0.30 N ATOM 566 CA VAL A 39 -4.865 6.032 2.627 1.00 0.31 C ATOM 567 C VAL A 39 -6.313 6.529 2.741 1.00 0.30 C ATOM 568 O VAL A 39 -6.547 7.732 2.834 1.00 0.38 O ATOM 569 CB VAL A 39 -4.157 5.855 3.978 1.00 0.48 C ATOM 570 CG1 VAL A 39 -4.099 7.141 4.816 1.00 0.62 C ATOM 571 CG2 VAL A 39 -4.814 4.739 4.786 1.00 0.60 C ATOM 0 H VAL A 39 -3.526 7.600 2.316 1.00 0.30 H new ATOM 0 HA VAL A 39 -4.952 5.048 2.167 1.00 0.31 H new ATOM 0 HB VAL A 39 -3.127 5.588 3.743 1.00 0.48 H new ATOM 0 HG11 VAL A 39 -3.585 6.940 5.756 1.00 0.62 H new ATOM 0 HG12 VAL A 39 -3.559 7.911 4.265 1.00 0.62 H new ATOM 0 HG13 VAL A 39 -5.112 7.486 5.023 1.00 0.62 H new ATOM 0 HG21 VAL A 39 -4.298 4.629 5.740 1.00 0.60 H new ATOM 0 HG22 VAL A 39 -5.860 4.987 4.965 1.00 0.60 H new ATOM 0 HG23 VAL A 39 -4.753 3.803 4.230 1.00 0.60 H new ATOM 581 N ASN A 40 -7.276 5.597 2.728 1.00 0.27 N ATOM 582 CA ASN A 40 -8.712 5.846 2.811 1.00 0.29 C ATOM 583 C ASN A 40 -9.401 4.940 3.834 1.00 0.31 C ATOM 584 O ASN A 40 -10.216 4.077 3.497 1.00 0.29 O ATOM 585 CB ASN A 40 -9.367 5.702 1.432 1.00 0.27 C ATOM 586 CG ASN A 40 -10.771 6.303 1.441 1.00 0.80 C ATOM 587 OD1 ASN A 40 -11.121 7.078 2.325 1.00 0.97 O ATOM 588 ND2 ASN A 40 -11.610 5.908 0.489 1.00 1.23 N ATOM 0 H ASN A 40 -7.059 4.603 2.656 1.00 0.27 H new ATOM 0 HA ASN A 40 -8.839 6.872 3.156 1.00 0.29 H new ATOM 0 HB2 ASN A 40 -8.757 6.201 0.679 1.00 0.27 H new ATOM 0 HB3 ASN A 40 -9.418 4.649 1.155 1.00 0.27 H new ATOM 0 HD21 ASN A 40 -12.571 6.250 0.482 1.00 1.23 H new ATOM 0 HD22 ASN A 40 -11.293 5.263 -0.235 1.00 1.23 H new ATOM 595 N LEU A 41 -9.112 5.172 5.115 1.00 0.38 N ATOM 596 CA LEU A 41 -9.732 4.415 6.195 1.00 0.43 C ATOM 597 C LEU A 41 -11.239 4.613 6.274 1.00 0.48 C ATOM 598 O LEU A 41 -11.925 3.757 6.824 1.00 0.52 O ATOM 599 CB LEU A 41 -9.106 4.757 7.543 1.00 0.56 C ATOM 600 CG LEU A 41 -7.625 4.385 7.600 1.00 0.61 C ATOM 601 CD1 LEU A 41 -7.166 4.566 9.040 1.00 0.79 C ATOM 602 CD2 LEU A 41 -7.383 2.931 7.189 1.00 0.60 C ATOM 0 H LEU A 41 -8.449 5.882 5.427 1.00 0.38 H new ATOM 0 HA LEU A 41 -9.547 3.367 5.961 1.00 0.43 H new ATOM 0 HB2 LEU A 41 -9.219 5.824 7.734 1.00 0.56 H new ATOM 0 HB3 LEU A 41 -9.642 4.233 8.334 1.00 0.56 H new ATOM 0 HG LEU A 41 -7.074 5.021 6.907 1.00 0.61 H new ATOM 0 HD11 LEU A 41 -6.110 4.309 9.120 1.00 0.79 H new ATOM 0 HD12 LEU A 41 -7.311 5.604 9.340 1.00 0.79 H new ATOM 0 HD13 LEU A 41 -7.748 3.915 9.692 1.00 0.79 H new ATOM 0 HD21 LEU A 41 -6.317 2.710 7.244 1.00 0.60 H new ATOM 0 HD22 LEU A 41 -7.926 2.267 7.862 1.00 0.60 H new ATOM 0 HD23 LEU A 41 -7.733 2.778 6.168 1.00 0.60 H new ATOM 614 N ALA A 42 -11.769 5.681 5.672 1.00 0.49 N ATOM 615 CA ALA A 42 -13.210 5.864 5.547 1.00 0.53 C ATOM 616 C ALA A 42 -13.859 4.652 4.872 1.00 0.51 C ATOM 617 O ALA A 42 -15.058 4.432 5.013 1.00 0.59 O ATOM 618 CB ALA A 42 -13.508 7.139 4.754 1.00 0.56 C ATOM 0 H ALA A 42 -11.215 6.433 5.263 1.00 0.49 H new ATOM 0 HA ALA A 42 -13.634 5.960 6.547 1.00 0.53 H new ATOM 0 HB1 ALA A 42 -14.587 7.268 4.665 1.00 0.56 H new ATOM 0 HB2 ALA A 42 -13.081 7.998 5.272 1.00 0.56 H new ATOM 0 HB3 ALA A 42 -13.069 7.060 3.759 1.00 0.56 H new ATOM 624 N THR A 43 -13.064 3.882 4.123 1.00 0.45 N ATOM 625 CA THR A 43 -13.490 2.695 3.413 1.00 0.44 C ATOM 626 C THR A 43 -12.614 1.488 3.800 1.00 0.42 C ATOM 627 O THR A 43 -12.706 0.447 3.158 1.00 0.50 O ATOM 628 CB THR A 43 -13.415 3.058 1.919 1.00 0.44 C ATOM 629 OG1 THR A 43 -14.031 4.318 1.711 1.00 0.51 O ATOM 630 CG2 THR A 43 -14.110 2.059 0.997 1.00 0.48 C ATOM 0 H THR A 43 -12.072 4.084 3.997 1.00 0.45 H new ATOM 0 HA THR A 43 -14.505 2.391 3.668 1.00 0.44 H new ATOM 0 HB THR A 43 -12.354 3.060 1.670 1.00 0.44 H new ATOM 0 HG1 THR A 43 -13.983 4.553 0.761 1.00 0.51 H new ATOM 0 HG21 THR A 43 -14.011 2.388 -0.037 1.00 0.48 H new ATOM 0 HG22 THR A 43 -13.650 1.078 1.111 1.00 0.48 H new ATOM 0 HG23 THR A 43 -15.166 1.997 1.258 1.00 0.48 H new ATOM 638 N GLU A 44 -11.765 1.608 4.834 1.00 0.40 N ATOM 639 CA GLU A 44 -10.730 0.632 5.163 1.00 0.40 C ATOM 640 C GLU A 44 -9.944 0.178 3.925 1.00 0.42 C ATOM 641 O GLU A 44 -9.644 -1.006 3.760 1.00 0.49 O ATOM 642 CB GLU A 44 -11.322 -0.524 5.979 1.00 0.42 C ATOM 643 CG GLU A 44 -11.882 -0.002 7.310 1.00 0.45 C ATOM 644 CD GLU A 44 -11.988 -1.120 8.338 1.00 1.67 C ATOM 645 OE1 GLU A 44 -10.927 -1.451 8.909 1.00 3.29 O ATOM 646 OE2 GLU A 44 -13.117 -1.618 8.530 1.00 2.13 O ATOM 0 H GLU A 44 -11.785 2.403 5.472 1.00 0.40 H new ATOM 0 HA GLU A 44 -9.989 1.117 5.799 1.00 0.40 H new ATOM 0 HB2 GLU A 44 -12.113 -1.013 5.410 1.00 0.42 H new ATOM 0 HB3 GLU A 44 -10.555 -1.275 6.168 1.00 0.42 H new ATOM 0 HG2 GLU A 44 -11.237 0.789 7.694 1.00 0.45 H new ATOM 0 HG3 GLU A 44 -12.865 0.439 7.146 1.00 0.45 H new ATOM 653 N THR A 45 -9.568 1.147 3.086 1.00 0.37 N ATOM 654 CA THR A 45 -8.925 0.917 1.807 1.00 0.35 C ATOM 655 C THR A 45 -7.757 1.881 1.706 1.00 0.28 C ATOM 656 O THR A 45 -7.745 2.926 2.357 1.00 0.26 O ATOM 657 CB THR A 45 -9.967 1.110 0.686 1.00 0.38 C ATOM 658 OG1 THR A 45 -10.945 0.103 0.823 1.00 0.54 O ATOM 659 CG2 THR A 45 -9.441 1.031 -0.751 1.00 0.39 C ATOM 0 H THR A 45 -9.710 2.136 3.291 1.00 0.37 H new ATOM 0 HA THR A 45 -8.539 -0.098 1.709 1.00 0.35 H new ATOM 0 HB THR A 45 -10.338 2.127 0.816 1.00 0.38 H new ATOM 0 HG1 THR A 45 -11.489 0.282 1.618 1.00 0.54 H new ATOM 0 HG21 THR A 45 -10.265 1.182 -1.449 1.00 0.39 H new ATOM 0 HG22 THR A 45 -8.688 1.804 -0.906 1.00 0.39 H new ATOM 0 HG23 THR A 45 -8.995 0.051 -0.922 1.00 0.39 H new ATOM 667 N VAL A 46 -6.760 1.530 0.903 1.00 0.28 N ATOM 668 CA VAL A 46 -5.653 2.402 0.581 1.00 0.24 C ATOM 669 C VAL A 46 -5.412 2.344 -0.917 1.00 0.23 C ATOM 670 O VAL A 46 -5.657 1.308 -1.540 1.00 0.28 O ATOM 671 CB VAL A 46 -4.435 1.994 1.408 1.00 0.34 C ATOM 672 CG1 VAL A 46 -4.004 0.544 1.138 1.00 0.50 C ATOM 673 CG2 VAL A 46 -3.238 2.900 1.130 1.00 0.28 C ATOM 0 H VAL A 46 -6.703 0.616 0.454 1.00 0.28 H new ATOM 0 HA VAL A 46 -5.870 3.439 0.835 1.00 0.24 H new ATOM 0 HB VAL A 46 -4.744 2.090 2.449 1.00 0.34 H new ATOM 0 HG11 VAL A 46 -3.135 0.303 1.750 1.00 0.50 H new ATOM 0 HG12 VAL A 46 -4.822 -0.131 1.388 1.00 0.50 H new ATOM 0 HG13 VAL A 46 -3.749 0.430 0.084 1.00 0.50 H new ATOM 0 HG21 VAL A 46 -2.391 2.579 1.736 1.00 0.28 H new ATOM 0 HG22 VAL A 46 -2.973 2.839 0.074 1.00 0.28 H new ATOM 0 HG23 VAL A 46 -3.495 3.929 1.381 1.00 0.28 H new ATOM 683 N ASN A 47 -4.978 3.476 -1.474 1.00 0.20 N ATOM 684 CA ASN A 47 -4.643 3.623 -2.874 1.00 0.27 C ATOM 685 C ASN A 47 -3.155 3.918 -2.979 1.00 0.20 C ATOM 686 O ASN A 47 -2.659 4.772 -2.245 1.00 0.28 O ATOM 687 CB ASN A 47 -5.472 4.756 -3.481 1.00 0.44 C ATOM 688 CG ASN A 47 -5.108 4.997 -4.942 1.00 0.97 C ATOM 689 OD1 ASN A 47 -5.778 4.500 -5.839 1.00 2.38 O ATOM 690 ND2 ASN A 47 -4.058 5.774 -5.198 1.00 0.67 N ATOM 0 H ASN A 47 -4.849 4.335 -0.940 1.00 0.20 H new ATOM 0 HA ASN A 47 -4.868 2.709 -3.424 1.00 0.27 H new ATOM 0 HB2 ASN A 47 -6.532 4.513 -3.405 1.00 0.44 H new ATOM 0 HB3 ASN A 47 -5.312 5.671 -2.910 1.00 0.44 H new ATOM 0 HD21 ASN A 47 -3.792 5.970 -6.163 1.00 0.67 H new ATOM 0 HD22 ASN A 47 -3.520 6.173 -4.429 1.00 0.67 H new ATOM 697 N VAL A 48 -2.450 3.255 -3.893 1.00 0.18 N ATOM 698 CA VAL A 48 -1.039 3.516 -4.135 1.00 0.20 C ATOM 699 C VAL A 48 -0.778 3.497 -5.639 1.00 0.18 C ATOM 700 O VAL A 48 -1.305 2.646 -6.356 1.00 0.19 O ATOM 701 CB VAL A 48 -0.155 2.573 -3.293 1.00 0.25 C ATOM 702 CG1 VAL A 48 -0.411 1.098 -3.596 1.00 0.26 C ATOM 703 CG2 VAL A 48 1.338 2.869 -3.477 1.00 0.30 C ATOM 0 H VAL A 48 -2.843 2.523 -4.485 1.00 0.18 H new ATOM 0 HA VAL A 48 -0.759 4.513 -3.796 1.00 0.20 H new ATOM 0 HB VAL A 48 -0.434 2.766 -2.257 1.00 0.25 H new ATOM 0 HG11 VAL A 48 0.238 0.481 -2.975 1.00 0.26 H new ATOM 0 HG12 VAL A 48 -1.453 0.858 -3.382 1.00 0.26 H new ATOM 0 HG13 VAL A 48 -0.202 0.901 -4.647 1.00 0.26 H new ATOM 0 HG21 VAL A 48 1.923 2.182 -2.866 1.00 0.30 H new ATOM 0 HG22 VAL A 48 1.608 2.742 -4.525 1.00 0.30 H new ATOM 0 HG23 VAL A 48 1.546 3.894 -3.171 1.00 0.30 H new ATOM 713 N ILE A 49 -0.009 4.484 -6.105 1.00 0.21 N ATOM 714 CA ILE A 49 0.353 4.693 -7.494 1.00 0.21 C ATOM 715 C ILE A 49 1.779 4.188 -7.668 1.00 0.20 C ATOM 716 O ILE A 49 2.685 4.669 -6.981 1.00 0.28 O ATOM 717 CB ILE A 49 0.209 6.182 -7.861 1.00 0.29 C ATOM 718 CG1 ILE A 49 -1.226 6.688 -7.611 1.00 0.29 C ATOM 719 CG2 ILE A 49 0.569 6.414 -9.334 1.00 0.43 C ATOM 720 CD1 ILE A 49 -1.242 7.829 -6.594 1.00 1.10 C ATOM 0 H ILE A 49 0.394 5.189 -5.488 1.00 0.21 H new ATOM 0 HA ILE A 49 -0.307 4.147 -8.167 1.00 0.21 H new ATOM 0 HB ILE A 49 0.896 6.738 -7.223 1.00 0.29 H new ATOM 0 HG12 ILE A 49 -1.663 7.028 -8.550 1.00 0.29 H new ATOM 0 HG13 ILE A 49 -1.846 5.867 -7.250 1.00 0.29 H new ATOM 0 HG21 ILE A 49 0.461 7.472 -9.573 1.00 0.43 H new ATOM 0 HG22 ILE A 49 1.600 6.106 -9.509 1.00 0.43 H new ATOM 0 HG23 ILE A 49 -0.097 5.829 -9.968 1.00 0.43 H new ATOM 0 HD11 ILE A 49 -2.268 8.164 -6.439 1.00 1.10 H new ATOM 0 HD12 ILE A 49 -0.828 7.479 -5.648 1.00 1.10 H new ATOM 0 HD13 ILE A 49 -0.642 8.658 -6.968 1.00 1.10 H new ATOM 732 N TYR A 50 1.973 3.214 -8.560 1.00 0.16 N ATOM 733 CA TYR A 50 3.271 2.614 -8.823 1.00 0.15 C ATOM 734 C TYR A 50 3.383 2.199 -10.279 1.00 0.15 C ATOM 735 O TYR A 50 2.374 2.135 -10.989 1.00 0.18 O ATOM 736 CB TYR A 50 3.507 1.396 -7.920 1.00 0.17 C ATOM 737 CG TYR A 50 2.377 0.374 -7.889 1.00 0.20 C ATOM 738 CD1 TYR A 50 2.079 -0.409 -9.023 1.00 1.79 C ATOM 739 CD2 TYR A 50 1.679 0.140 -6.692 1.00 1.85 C ATOM 740 CE1 TYR A 50 1.120 -1.434 -8.948 1.00 1.79 C ATOM 741 CE2 TYR A 50 0.751 -0.914 -6.608 1.00 1.85 C ATOM 742 CZ TYR A 50 0.480 -1.710 -7.732 1.00 0.28 C ATOM 743 OH TYR A 50 -0.273 -2.841 -7.602 1.00 0.34 O ATOM 0 H TYR A 50 1.220 2.819 -9.124 1.00 0.16 H new ATOM 0 HA TYR A 50 4.032 3.363 -8.606 1.00 0.15 H new ATOM 0 HB2 TYR A 50 4.418 0.895 -8.246 1.00 0.17 H new ATOM 0 HB3 TYR A 50 3.683 1.748 -6.904 1.00 0.17 H new ATOM 0 HD1 TYR A 50 2.591 -0.220 -9.955 1.00 1.79 H new ATOM 0 HD2 TYR A 50 1.856 0.771 -5.834 1.00 1.85 H new ATOM 0 HE1 TYR A 50 0.876 -2.010 -9.829 1.00 1.79 H new ATOM 0 HE2 TYR A 50 0.245 -1.112 -5.675 1.00 1.85 H new ATOM 0 HH TYR A 50 -0.646 -2.883 -6.697 1.00 0.34 H new ATOM 753 N ASP A 51 4.613 1.883 -10.694 1.00 0.15 N ATOM 754 CA ASP A 51 4.906 1.447 -12.038 1.00 0.19 C ATOM 755 C ASP A 51 5.175 -0.063 -12.044 1.00 0.19 C ATOM 756 O ASP A 51 6.130 -0.494 -11.396 1.00 0.21 O ATOM 757 CB ASP A 51 6.104 2.241 -12.547 1.00 0.27 C ATOM 758 CG ASP A 51 6.272 2.006 -14.043 1.00 0.38 C ATOM 759 OD1 ASP A 51 6.309 0.812 -14.411 1.00 1.26 O ATOM 760 OD2 ASP A 51 6.289 3.006 -14.792 1.00 1.37 O ATOM 0 H ASP A 51 5.434 1.927 -10.090 1.00 0.15 H new ATOM 0 HA ASP A 51 4.060 1.627 -12.701 1.00 0.19 H new ATOM 0 HB2 ASP A 51 5.960 3.303 -12.349 1.00 0.27 H new ATOM 0 HB3 ASP A 51 7.007 1.937 -12.017 1.00 0.27 H new ATOM 765 N PRO A 52 4.382 -0.873 -12.772 1.00 0.25 N ATOM 766 CA PRO A 52 4.539 -2.320 -12.860 1.00 0.30 C ATOM 767 C PRO A 52 5.807 -2.761 -13.596 1.00 0.33 C ATOM 768 O PRO A 52 5.972 -3.958 -13.825 1.00 0.47 O ATOM 769 CB PRO A 52 3.267 -2.822 -13.549 1.00 0.41 C ATOM 770 CG PRO A 52 2.897 -1.659 -14.464 1.00 0.42 C ATOM 771 CD PRO A 52 3.302 -0.438 -13.641 1.00 0.33 C ATOM 0 HA PRO A 52 4.665 -2.750 -11.866 1.00 0.30 H new ATOM 0 HB2 PRO A 52 3.446 -3.738 -14.112 1.00 0.41 H new ATOM 0 HB3 PRO A 52 2.476 -3.039 -12.831 1.00 0.41 H new ATOM 0 HG2 PRO A 52 3.433 -1.704 -15.412 1.00 0.42 H new ATOM 0 HG3 PRO A 52 1.833 -1.653 -14.700 1.00 0.42 H new ATOM 0 HD2 PRO A 52 3.627 0.377 -14.288 1.00 0.33 H new ATOM 0 HD3 PRO A 52 2.460 -0.065 -13.058 1.00 0.33 H new ATOM 779 N ALA A 53 6.712 -1.843 -13.943 1.00 0.28 N ATOM 780 CA ALA A 53 8.007 -2.214 -14.492 1.00 0.36 C ATOM 781 C ALA A 53 8.867 -2.700 -13.330 1.00 0.33 C ATOM 782 O ALA A 53 9.328 -3.841 -13.318 1.00 0.46 O ATOM 783 CB ALA A 53 8.629 -1.030 -15.241 1.00 0.41 C ATOM 0 H ALA A 53 6.566 -0.838 -13.851 1.00 0.28 H new ATOM 0 HA ALA A 53 7.917 -3.014 -15.227 1.00 0.36 H new ATOM 0 HB1 ALA A 53 9.597 -1.324 -15.646 1.00 0.41 H new ATOM 0 HB2 ALA A 53 7.971 -0.729 -16.056 1.00 0.41 H new ATOM 0 HB3 ALA A 53 8.761 -0.194 -14.554 1.00 0.41 H new ATOM 789 N GLU A 54 9.035 -1.842 -12.325 1.00 0.28 N ATOM 790 CA GLU A 54 9.767 -2.141 -11.108 1.00 0.27 C ATOM 791 C GLU A 54 8.872 -2.783 -10.036 1.00 0.28 C ATOM 792 O GLU A 54 9.332 -3.596 -9.237 1.00 0.46 O ATOM 793 CB GLU A 54 10.320 -0.821 -10.566 1.00 0.29 C ATOM 794 CG GLU A 54 11.414 -0.196 -11.445 1.00 0.39 C ATOM 795 CD GLU A 54 10.860 0.424 -12.718 1.00 2.34 C ATOM 796 OE1 GLU A 54 9.711 0.908 -12.641 1.00 3.78 O ATOM 797 OE2 GLU A 54 11.578 0.379 -13.739 1.00 3.23 O ATOM 0 H GLU A 54 8.653 -0.896 -12.341 1.00 0.28 H new ATOM 0 HA GLU A 54 10.560 -2.852 -11.341 1.00 0.27 H new ATOM 0 HB2 GLU A 54 9.500 -0.110 -10.463 1.00 0.29 H new ATOM 0 HB3 GLU A 54 10.723 -0.990 -9.567 1.00 0.29 H new ATOM 0 HG2 GLU A 54 11.942 0.568 -10.873 1.00 0.39 H new ATOM 0 HG3 GLU A 54 12.145 -0.961 -11.706 1.00 0.39 H new ATOM 804 N THR A 55 7.623 -2.326 -9.958 1.00 0.23 N ATOM 805 CA THR A 55 6.743 -2.370 -8.795 1.00 0.19 C ATOM 806 C THR A 55 5.281 -2.738 -9.000 1.00 0.26 C ATOM 807 O THR A 55 4.534 -2.059 -9.692 1.00 0.48 O ATOM 808 CB THR A 55 6.842 -1.045 -8.065 1.00 0.31 C ATOM 809 OG1 THR A 55 8.131 -0.936 -7.504 1.00 0.54 O ATOM 810 CG2 THR A 55 6.016 -0.993 -6.799 1.00 0.41 C ATOM 0 H THR A 55 7.171 -1.886 -10.760 1.00 0.23 H new ATOM 0 HA THR A 55 7.117 -3.217 -8.219 1.00 0.19 H new ATOM 0 HB THR A 55 6.546 -0.299 -8.802 1.00 0.31 H new ATOM 0 HG1 THR A 55 8.200 -0.097 -7.003 1.00 0.54 H new ATOM 0 HG21 THR A 55 6.133 -0.017 -6.328 1.00 0.41 H new ATOM 0 HG22 THR A 55 4.966 -1.154 -7.043 1.00 0.41 H new ATOM 0 HG23 THR A 55 6.353 -1.770 -6.113 1.00 0.41 H new ATOM 818 N GLY A 56 4.819 -3.701 -8.201 1.00 0.24 N ATOM 819 CA GLY A 56 3.411 -3.821 -7.894 1.00 0.43 C ATOM 820 C GLY A 56 3.204 -4.730 -6.691 1.00 0.27 C ATOM 821 O GLY A 56 4.146 -5.035 -5.956 1.00 0.20 O ATOM 0 H GLY A 56 5.409 -4.406 -7.759 1.00 0.24 H new ATOM 0 HA2 GLY A 56 2.992 -2.836 -7.689 1.00 0.43 H new ATOM 0 HA3 GLY A 56 2.877 -4.221 -8.756 1.00 0.43 H new ATOM 825 N THR A 57 1.954 -5.174 -6.543 1.00 0.28 N ATOM 826 CA THR A 57 1.447 -6.162 -5.597 1.00 0.30 C ATOM 827 C THR A 57 2.497 -7.207 -5.208 1.00 0.28 C ATOM 828 O THR A 57 2.705 -7.434 -4.021 1.00 0.32 O ATOM 829 CB THR A 57 0.117 -6.755 -6.121 1.00 0.43 C ATOM 830 OG1 THR A 57 -0.125 -8.044 -5.604 1.00 0.88 O ATOM 831 CG2 THR A 57 0.080 -6.943 -7.643 1.00 0.41 C ATOM 0 H THR A 57 1.206 -4.817 -7.137 1.00 0.28 H new ATOM 0 HA THR A 57 1.224 -5.663 -4.654 1.00 0.30 H new ATOM 0 HB THR A 57 -0.625 -6.024 -5.800 1.00 0.43 H new ATOM 0 HG1 THR A 57 -0.546 -7.969 -4.722 1.00 0.88 H new ATOM 0 HG21 THR A 57 -0.883 -7.362 -7.935 1.00 0.41 H new ATOM 0 HG22 THR A 57 0.219 -5.979 -8.132 1.00 0.41 H new ATOM 0 HG23 THR A 57 0.878 -7.622 -7.945 1.00 0.41 H new ATOM 839 N ALA A 58 3.199 -7.790 -6.182 1.00 0.28 N ATOM 840 CA ALA A 58 4.257 -8.758 -5.930 1.00 0.31 C ATOM 841 C ALA A 58 5.259 -8.271 -4.874 1.00 0.31 C ATOM 842 O ALA A 58 5.538 -8.978 -3.907 1.00 0.40 O ATOM 843 CB ALA A 58 4.975 -9.074 -7.247 1.00 0.32 C ATOM 0 H ALA A 58 3.045 -7.599 -7.172 1.00 0.28 H new ATOM 0 HA ALA A 58 3.798 -9.662 -5.529 1.00 0.31 H new ATOM 0 HB1 ALA A 58 5.768 -9.799 -7.064 1.00 0.32 H new ATOM 0 HB2 ALA A 58 4.262 -9.489 -7.960 1.00 0.32 H new ATOM 0 HB3 ALA A 58 5.406 -8.160 -7.655 1.00 0.32 H new ATOM 849 N ALA A 59 5.838 -7.084 -5.079 1.00 0.23 N ATOM 850 CA ALA A 59 6.812 -6.518 -4.157 1.00 0.20 C ATOM 851 C ALA A 59 6.093 -6.019 -2.916 1.00 0.21 C ATOM 852 O ALA A 59 6.566 -6.149 -1.787 1.00 0.26 O ATOM 853 CB ALA A 59 7.585 -5.388 -4.845 1.00 0.18 C ATOM 0 H ALA A 59 5.642 -6.494 -5.888 1.00 0.23 H new ATOM 0 HA ALA A 59 7.531 -7.281 -3.858 1.00 0.20 H new ATOM 0 HB1 ALA A 59 8.312 -4.969 -4.150 1.00 0.18 H new ATOM 0 HB2 ALA A 59 8.104 -5.782 -5.719 1.00 0.18 H new ATOM 0 HB3 ALA A 59 6.890 -4.609 -5.156 1.00 0.18 H new ATOM 859 N ILE A 60 4.949 -5.387 -3.167 1.00 0.20 N ATOM 860 CA ILE A 60 4.217 -4.664 -2.167 1.00 0.21 C ATOM 861 C ILE A 60 3.796 -5.624 -1.059 1.00 0.24 C ATOM 862 O ILE A 60 4.247 -5.438 0.061 1.00 0.35 O ATOM 863 CB ILE A 60 3.112 -3.848 -2.868 1.00 0.22 C ATOM 864 CG1 ILE A 60 3.694 -2.460 -3.152 1.00 0.31 C ATOM 865 CG2 ILE A 60 1.818 -3.727 -2.064 1.00 0.26 C ATOM 866 CD1 ILE A 60 2.993 -1.714 -4.285 1.00 0.56 C ATOM 0 H ILE A 60 4.510 -5.371 -4.088 1.00 0.20 H new ATOM 0 HA ILE A 60 4.813 -3.918 -1.642 1.00 0.21 H new ATOM 0 HB ILE A 60 2.825 -4.371 -3.780 1.00 0.22 H new ATOM 0 HG12 ILE A 60 3.635 -1.860 -2.244 1.00 0.31 H new ATOM 0 HG13 ILE A 60 4.751 -2.564 -3.398 1.00 0.31 H new ATOM 0 HG21 ILE A 60 1.093 -3.139 -2.627 1.00 0.26 H new ATOM 0 HG22 ILE A 60 1.412 -4.721 -1.877 1.00 0.26 H new ATOM 0 HG23 ILE A 60 2.025 -3.235 -1.114 1.00 0.26 H new ATOM 0 HD11 ILE A 60 3.463 -0.740 -4.425 1.00 0.56 H new ATOM 0 HD12 ILE A 60 3.074 -2.292 -5.206 1.00 0.56 H new ATOM 0 HD13 ILE A 60 1.941 -1.577 -4.034 1.00 0.56 H new ATOM 878 N GLN A 61 3.009 -6.665 -1.353 1.00 0.19 N ATOM 879 CA GLN A 61 2.543 -7.644 -0.364 1.00 0.22 C ATOM 880 C GLN A 61 3.696 -8.073 0.546 1.00 0.23 C ATOM 881 O GLN A 61 3.601 -7.986 1.769 1.00 0.24 O ATOM 882 CB GLN A 61 1.978 -8.892 -1.060 1.00 0.30 C ATOM 883 CG GLN A 61 0.451 -8.988 -1.153 1.00 0.37 C ATOM 884 CD GLN A 61 -0.186 -8.110 -2.220 1.00 0.37 C ATOM 885 OE1 GLN A 61 -0.955 -8.574 -3.054 1.00 0.79 O ATOM 886 NE2 GLN A 61 0.104 -6.818 -2.216 1.00 0.31 N ATOM 0 H GLN A 61 2.673 -6.854 -2.297 1.00 0.19 H new ATOM 0 HA GLN A 61 1.760 -7.170 0.228 1.00 0.22 H new ATOM 0 HB2 GLN A 61 2.385 -8.933 -2.070 1.00 0.30 H new ATOM 0 HB3 GLN A 61 2.344 -9.773 -0.532 1.00 0.30 H new ATOM 0 HG2 GLN A 61 0.179 -10.025 -1.348 1.00 0.37 H new ATOM 0 HG3 GLN A 61 0.026 -8.723 -0.185 1.00 0.37 H new ATOM 0 HE21 GLN A 61 0.745 -6.441 -1.518 1.00 0.31 H new ATOM 0 HE22 GLN A 61 -0.314 -6.199 -2.911 1.00 0.31 H new ATOM 895 N GLU A 62 4.780 -8.523 -0.088 1.00 0.26 N ATOM 896 CA GLU A 62 6.018 -8.912 0.567 1.00 0.33 C ATOM 897 C GLU A 62 6.424 -7.900 1.634 1.00 0.34 C ATOM 898 O GLU A 62 6.611 -8.240 2.803 1.00 0.38 O ATOM 899 CB GLU A 62 7.106 -9.074 -0.513 1.00 0.38 C ATOM 900 CG GLU A 62 7.908 -10.365 -0.361 1.00 0.52 C ATOM 901 CD GLU A 62 8.792 -10.331 0.884 1.00 1.16 C ATOM 902 OE1 GLU A 62 9.427 -9.275 1.100 1.00 1.88 O ATOM 903 OE2 GLU A 62 8.814 -11.357 1.596 1.00 2.59 O ATOM 0 H GLU A 62 4.816 -8.628 -1.102 1.00 0.26 H new ATOM 0 HA GLU A 62 5.880 -9.861 1.086 1.00 0.33 H new ATOM 0 HB2 GLU A 62 6.639 -9.057 -1.498 1.00 0.38 H new ATOM 0 HB3 GLU A 62 7.785 -8.223 -0.467 1.00 0.38 H new ATOM 0 HG2 GLU A 62 7.226 -11.213 -0.301 1.00 0.52 H new ATOM 0 HG3 GLU A 62 8.528 -10.516 -1.245 1.00 0.52 H new ATOM 910 N LYS A 63 6.527 -6.632 1.244 1.00 0.33 N ATOM 911 CA LYS A 63 6.901 -5.614 2.194 1.00 0.34 C ATOM 912 C LYS A 63 5.789 -5.367 3.211 1.00 0.31 C ATOM 913 O LYS A 63 6.088 -5.215 4.392 1.00 0.29 O ATOM 914 CB LYS A 63 7.362 -4.344 1.470 1.00 0.35 C ATOM 915 CG LYS A 63 8.828 -4.069 1.827 1.00 0.37 C ATOM 916 CD LYS A 63 9.749 -5.075 1.114 1.00 0.40 C ATOM 917 CE LYS A 63 11.107 -5.239 1.808 1.00 0.89 C ATOM 918 NZ LYS A 63 11.840 -3.964 1.930 1.00 2.39 N ATOM 0 H LYS A 63 6.359 -6.299 0.295 1.00 0.33 H new ATOM 0 HA LYS A 63 7.755 -5.967 2.772 1.00 0.34 H new ATOM 0 HB2 LYS A 63 7.253 -4.465 0.392 1.00 0.35 H new ATOM 0 HB3 LYS A 63 6.739 -3.498 1.760 1.00 0.35 H new ATOM 0 HG2 LYS A 63 9.095 -3.053 1.538 1.00 0.37 H new ATOM 0 HG3 LYS A 63 8.966 -4.140 2.906 1.00 0.37 H new ATOM 0 HD2 LYS A 63 9.252 -6.044 1.066 1.00 0.40 H new ATOM 0 HD3 LYS A 63 9.909 -4.748 0.087 1.00 0.40 H new ATOM 0 HE2 LYS A 63 10.955 -5.663 2.801 1.00 0.89 H new ATOM 0 HE3 LYS A 63 11.714 -5.950 1.248 1.00 0.89 H new ATOM 0 HZ1 LYS A 63 12.784 -4.143 2.328 1.00 2.39 H new ATOM 0 HZ2 LYS A 63 11.937 -3.528 0.991 1.00 2.39 H new ATOM 0 HZ3 LYS A 63 11.316 -3.321 2.557 1.00 2.39 H new ATOM 932 N ILE A 64 4.521 -5.343 2.797 1.00 0.30 N ATOM 933 CA ILE A 64 3.409 -5.091 3.690 1.00 0.25 C ATOM 934 C ILE A 64 3.436 -6.094 4.859 1.00 0.25 C ATOM 935 O ILE A 64 3.301 -5.706 6.023 1.00 0.26 O ATOM 936 CB ILE A 64 2.072 -5.140 2.928 1.00 0.20 C ATOM 937 CG1 ILE A 64 1.897 -4.064 1.852 1.00 0.28 C ATOM 938 CG2 ILE A 64 0.928 -5.013 3.934 1.00 0.21 C ATOM 939 CD1 ILE A 64 2.064 -2.665 2.413 1.00 0.66 C ATOM 0 H ILE A 64 4.245 -5.499 1.828 1.00 0.30 H new ATOM 0 HA ILE A 64 3.506 -4.087 4.103 1.00 0.25 H new ATOM 0 HB ILE A 64 2.065 -6.095 2.402 1.00 0.20 H new ATOM 0 HG12 ILE A 64 2.625 -4.225 1.057 1.00 0.28 H new ATOM 0 HG13 ILE A 64 0.908 -4.158 1.403 1.00 0.28 H new ATOM 0 HG21 ILE A 64 -0.025 -5.046 3.407 1.00 0.21 H new ATOM 0 HG22 ILE A 64 0.977 -5.836 4.647 1.00 0.21 H new ATOM 0 HG23 ILE A 64 1.015 -4.066 4.467 1.00 0.21 H new ATOM 0 HD11 ILE A 64 1.932 -1.935 1.615 1.00 0.66 H new ATOM 0 HD12 ILE A 64 1.319 -2.493 3.190 1.00 0.66 H new ATOM 0 HD13 ILE A 64 3.062 -2.560 2.839 1.00 0.66 H new ATOM 951 N GLU A 65 3.677 -7.375 4.557 1.00 0.24 N ATOM 952 CA GLU A 65 3.889 -8.391 5.581 1.00 0.24 C ATOM 953 C GLU A 65 4.983 -7.952 6.563 1.00 0.31 C ATOM 954 O GLU A 65 4.840 -8.090 7.777 1.00 0.43 O ATOM 955 CB GLU A 65 4.239 -9.717 4.892 1.00 0.27 C ATOM 956 CG GLU A 65 2.979 -10.488 4.469 1.00 0.30 C ATOM 957 CD GLU A 65 2.432 -11.354 5.600 1.00 0.34 C ATOM 958 OE1 GLU A 65 3.222 -12.178 6.112 1.00 1.79 O ATOM 959 OE2 GLU A 65 1.237 -11.185 5.924 1.00 1.82 O ATOM 0 H GLU A 65 3.729 -7.729 3.602 1.00 0.24 H new ATOM 0 HA GLU A 65 2.979 -8.527 6.166 1.00 0.24 H new ATOM 0 HB2 GLU A 65 4.856 -9.520 4.016 1.00 0.27 H new ATOM 0 HB3 GLU A 65 4.833 -10.333 5.568 1.00 0.27 H new ATOM 0 HG2 GLU A 65 2.212 -9.782 4.150 1.00 0.30 H new ATOM 0 HG3 GLU A 65 3.211 -11.118 3.610 1.00 0.30 H new ATOM 966 N LYS A 66 6.082 -7.385 6.060 1.00 0.29 N ATOM 967 CA LYS A 66 7.210 -6.966 6.873 1.00 0.37 C ATOM 968 C LYS A 66 6.853 -5.746 7.717 1.00 0.37 C ATOM 969 O LYS A 66 7.289 -5.646 8.861 1.00 0.43 O ATOM 970 CB LYS A 66 8.406 -6.672 5.968 1.00 0.39 C ATOM 971 CG LYS A 66 9.752 -6.925 6.667 1.00 0.55 C ATOM 972 CD LYS A 66 10.385 -8.270 6.265 1.00 1.25 C ATOM 973 CE LYS A 66 9.578 -9.519 6.658 1.00 2.32 C ATOM 974 NZ LYS A 66 9.529 -9.734 8.120 1.00 3.59 N ATOM 0 H LYS A 66 6.208 -7.205 5.064 1.00 0.29 H new ATOM 0 HA LYS A 66 7.471 -7.772 7.559 1.00 0.37 H new ATOM 0 HB2 LYS A 66 8.342 -7.293 5.075 1.00 0.39 H new ATOM 0 HB3 LYS A 66 8.361 -5.634 5.638 1.00 0.39 H new ATOM 0 HG2 LYS A 66 10.441 -6.116 6.424 1.00 0.55 H new ATOM 0 HG3 LYS A 66 9.606 -6.905 7.747 1.00 0.55 H new ATOM 0 HD2 LYS A 66 10.530 -8.276 5.185 1.00 1.25 H new ATOM 0 HD3 LYS A 66 11.373 -8.338 6.720 1.00 1.25 H new ATOM 0 HE2 LYS A 66 8.562 -9.424 6.275 1.00 2.32 H new ATOM 0 HE3 LYS A 66 10.018 -10.395 6.181 1.00 2.32 H new ATOM 0 HZ1 LYS A 66 8.973 -10.588 8.327 1.00 3.59 H new ATOM 0 HZ2 LYS A 66 10.495 -9.853 8.486 1.00 3.59 H new ATOM 0 HZ3 LYS A 66 9.084 -8.912 8.577 1.00 3.59 H new ATOM 988 N LEU A 67 6.056 -4.829 7.157 1.00 0.33 N ATOM 989 CA LEU A 67 5.454 -3.731 7.894 1.00 0.35 C ATOM 990 C LEU A 67 4.636 -4.253 9.084 1.00 0.36 C ATOM 991 O LEU A 67 4.398 -3.503 10.028 1.00 0.36 O ATOM 992 CB LEU A 67 4.602 -2.862 6.943 1.00 0.32 C ATOM 993 CG LEU A 67 5.358 -1.742 6.212 1.00 0.35 C ATOM 994 CD1 LEU A 67 5.774 -0.646 7.191 1.00 0.89 C ATOM 995 CD2 LEU A 67 6.579 -2.193 5.407 1.00 0.76 C ATOM 0 H LEU A 67 5.813 -4.836 6.166 1.00 0.33 H new ATOM 0 HA LEU A 67 6.244 -3.102 8.304 1.00 0.35 H new ATOM 0 HB2 LEU A 67 4.143 -3.512 6.198 1.00 0.32 H new ATOM 0 HB3 LEU A 67 3.791 -2.414 7.517 1.00 0.32 H new ATOM 0 HG LEU A 67 4.643 -1.363 5.481 1.00 0.35 H new ATOM 0 HD11 LEU A 67 6.308 0.138 6.654 1.00 0.89 H new ATOM 0 HD12 LEU A 67 4.887 -0.223 7.662 1.00 0.89 H new ATOM 0 HD13 LEU A 67 6.425 -1.069 7.956 1.00 0.89 H new ATOM 0 HD21 LEU A 67 7.040 -1.328 4.931 1.00 0.76 H new ATOM 0 HD22 LEU A 67 7.299 -2.667 6.074 1.00 0.76 H new ATOM 0 HD23 LEU A 67 6.268 -2.905 4.643 1.00 0.76 H new ATOM 1007 N GLY A 68 4.220 -5.525 9.057 1.00 0.36 N ATOM 1008 CA GLY A 68 3.500 -6.167 10.145 1.00 0.34 C ATOM 1009 C GLY A 68 1.997 -6.031 9.946 1.00 0.25 C ATOM 1010 O GLY A 68 1.244 -6.022 10.917 1.00 0.28 O ATOM 0 H GLY A 68 4.381 -6.141 8.261 1.00 0.36 H new ATOM 0 HA2 GLY A 68 3.772 -7.221 10.196 1.00 0.34 H new ATOM 0 HA3 GLY A 68 3.789 -5.717 11.095 1.00 0.34 H new ATOM 1014 N TYR A 69 1.561 -5.913 8.688 1.00 0.23 N ATOM 1015 CA TYR A 69 0.149 -5.843 8.337 1.00 0.29 C ATOM 1016 C TYR A 69 -0.081 -6.749 7.148 1.00 0.25 C ATOM 1017 O TYR A 69 0.866 -7.238 6.541 1.00 0.21 O ATOM 1018 CB TYR A 69 -0.254 -4.398 8.007 1.00 0.36 C ATOM 1019 CG TYR A 69 -0.075 -3.424 9.152 1.00 0.34 C ATOM 1020 CD1 TYR A 69 1.215 -2.988 9.494 1.00 2.02 C ATOM 1021 CD2 TYR A 69 -1.187 -2.909 9.840 1.00 1.87 C ATOM 1022 CE1 TYR A 69 1.405 -2.078 10.542 1.00 2.00 C ATOM 1023 CE2 TYR A 69 -0.999 -1.992 10.890 1.00 1.90 C ATOM 1024 CZ TYR A 69 0.295 -1.575 11.241 1.00 0.40 C ATOM 1025 OH TYR A 69 0.459 -0.590 12.170 1.00 0.49 O ATOM 0 H TYR A 69 2.186 -5.863 7.883 1.00 0.23 H new ATOM 0 HA TYR A 69 -0.465 -6.168 9.177 1.00 0.29 H new ATOM 0 HB2 TYR A 69 0.336 -4.054 7.157 1.00 0.36 H new ATOM 0 HB3 TYR A 69 -1.299 -4.387 7.696 1.00 0.36 H new ATOM 0 HD1 TYR A 69 2.068 -3.357 8.944 1.00 2.02 H new ATOM 0 HD2 TYR A 69 -2.184 -3.217 9.563 1.00 1.87 H new ATOM 0 HE1 TYR A 69 2.402 -1.764 10.812 1.00 2.00 H new ATOM 0 HE2 TYR A 69 -1.853 -1.607 11.428 1.00 1.90 H new ATOM 0 HH TYR A 69 -0.411 -0.358 12.558 1.00 0.49 H new ATOM 1035 N HIS A 70 -1.351 -6.975 6.828 1.00 0.37 N ATOM 1036 CA HIS A 70 -1.756 -7.894 5.800 1.00 0.29 C ATOM 1037 C HIS A 70 -2.745 -7.174 4.894 1.00 0.26 C ATOM 1038 O HIS A 70 -3.809 -6.744 5.335 1.00 0.34 O ATOM 1039 CB HIS A 70 -2.255 -9.208 6.411 1.00 0.51 C ATOM 1040 CG HIS A 70 -3.057 -9.225 7.699 1.00 1.81 C ATOM 1041 ND1 HIS A 70 -3.245 -8.232 8.639 1.00 3.86 N ATOM 1042 CD2 HIS A 70 -3.586 -10.366 8.230 1.00 2.18 C ATOM 1043 CE1 HIS A 70 -3.915 -8.763 9.676 1.00 4.52 C ATOM 1044 NE2 HIS A 70 -4.140 -10.070 9.477 1.00 3.48 N ATOM 0 H HIS A 70 -2.132 -6.511 7.291 1.00 0.37 H new ATOM 0 HA HIS A 70 -0.919 -8.202 5.174 1.00 0.29 H new ATOM 0 HB2 HIS A 70 -2.863 -9.701 5.652 1.00 0.51 H new ATOM 0 HB3 HIS A 70 -1.379 -9.835 6.574 1.00 0.51 H new ATOM 0 HD1 HIS A 70 -2.931 -7.265 8.560 1.00 3.86 H new ATOM 0 HD2 HIS A 70 -3.577 -11.339 7.762 1.00 2.18 H new ATOM 0 HE1 HIS A 70 -4.229 -8.212 10.550 1.00 4.52 H new ATOM 1052 N VAL A 71 -2.336 -6.978 3.641 1.00 0.24 N ATOM 1053 CA VAL A 71 -3.154 -6.360 2.611 1.00 0.24 C ATOM 1054 C VAL A 71 -4.029 -7.432 1.969 1.00 0.27 C ATOM 1055 O VAL A 71 -3.598 -8.574 1.815 1.00 0.41 O ATOM 1056 CB VAL A 71 -2.279 -5.606 1.598 1.00 0.36 C ATOM 1057 CG1 VAL A 71 -1.458 -6.539 0.710 1.00 0.52 C ATOM 1058 CG2 VAL A 71 -3.101 -4.666 0.713 1.00 0.47 C ATOM 0 H VAL A 71 -1.410 -7.251 3.313 1.00 0.24 H new ATOM 0 HA VAL A 71 -3.812 -5.609 3.049 1.00 0.24 H new ATOM 0 HB VAL A 71 -1.590 -5.016 2.203 1.00 0.36 H new ATOM 0 HG11 VAL A 71 -0.861 -5.948 0.016 1.00 0.52 H new ATOM 0 HG12 VAL A 71 -0.799 -7.145 1.331 1.00 0.52 H new ATOM 0 HG13 VAL A 71 -2.128 -7.190 0.149 1.00 0.52 H new ATOM 0 HG21 VAL A 71 -2.440 -4.155 0.013 1.00 0.47 H new ATOM 0 HG22 VAL A 71 -3.841 -5.243 0.158 1.00 0.47 H new ATOM 0 HG23 VAL A 71 -3.608 -3.930 1.337 1.00 0.47 H new ATOM 1068 N VAL A 72 -5.256 -7.063 1.605 1.00 0.28 N ATOM 1069 CA VAL A 72 -6.230 -7.945 0.991 1.00 0.50 C ATOM 1070 C VAL A 72 -6.728 -7.322 -0.309 1.00 0.84 C ATOM 1071 O VAL A 72 -7.473 -6.345 -0.290 1.00 1.57 O ATOM 1072 CB VAL A 72 -7.370 -8.276 1.972 1.00 0.81 C ATOM 1073 CG1 VAL A 72 -7.122 -9.667 2.543 1.00 0.78 C ATOM 1074 CG2 VAL A 72 -7.481 -7.318 3.171 1.00 1.54 C ATOM 0 H VAL A 72 -5.604 -6.113 1.736 1.00 0.28 H new ATOM 0 HA VAL A 72 -5.761 -8.897 0.744 1.00 0.50 H new ATOM 0 HB VAL A 72 -8.293 -8.192 1.398 1.00 0.81 H new ATOM 0 HG11 VAL A 72 -7.919 -9.921 3.241 1.00 0.78 H new ATOM 0 HG12 VAL A 72 -7.104 -10.395 1.732 1.00 0.78 H new ATOM 0 HG13 VAL A 72 -6.165 -9.681 3.064 1.00 0.78 H new ATOM 0 HG21 VAL A 72 -8.310 -7.627 3.808 1.00 1.54 H new ATOM 0 HG22 VAL A 72 -6.554 -7.343 3.744 1.00 1.54 H new ATOM 0 HG23 VAL A 72 -7.658 -6.304 2.812 1.00 1.54 H new