USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 118:sc= 1.21 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.1 USER MOD Set 2.1: A 22 THR OG1 : rot -47:sc= 0.00537 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.681 K(o=0.69,f=-4.8!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -177:sc= 1.32 (180deg=1.2) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -54:sc= 1.21 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 1.29 (180deg=1.13) 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 27 LYS NZ :NH3+ -159:sc= 1.23 (180deg=1.19) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0398 X(o=-0.04,f=-0.21) USER MOD Single : A 33 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0395) USER MOD Single : A 40 GLN : amide:sc= -0.0536 X(o=-0.054,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.2 K(o=-0.2,f=-5.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 1.02 K(o=1,f=-4.7!) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.0599 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -1.59! K(o=-1.6!,f=-0.017) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 85:sc= 1.28 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.639 K(o=0.64,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.673 -7.334 -4.531 1.00 9.67 N ATOM 2 CA MET A 1 11.501 -7.528 -3.081 1.00 10.38 C ATOM 3 C MET A 1 10.073 -7.706 -2.694 1.00 9.62 C ATOM 4 O MET A 1 9.159 -7.076 -3.267 1.00 9.62 O ATOM 5 CB MET A 1 12.185 -6.386 -2.253 1.00 13.77 C ATOM 6 CG MET A 1 11.442 -5.009 -2.383 1.00 16.29 C ATOM 7 SD MET A 1 12.276 -3.616 -1.587 1.00 17.17 S ATOM 8 CE MET A 1 10.894 -2.411 -1.625 1.00 16.11 C ATOM 0 H1 MET A 1 12.686 -7.266 -4.754 1.00 9.67 H new ATOM 0 H2 MET A 1 11.260 -8.141 -5.041 1.00 9.67 H new ATOM 0 H3 MET A 1 11.195 -6.458 -4.823 1.00 9.67 H new ATOM 0 HA MET A 1 12.010 -8.459 -2.834 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.220 -6.676 -1.203 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.216 -6.270 -2.587 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.314 -4.780 -3.441 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.444 -5.109 -1.955 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.216 -1.473 -1.172 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.596 -2.231 -2.658 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.047 -2.811 -1.068 1.00 16.11 H new ATOM 20 N GLN A 2 9.818 -8.552 -1.686 1.00 9.27 N ATOM 21 CA GLN A 2 8.466 -8.766 -1.179 1.00 9.07 C ATOM 22 C GLN A 2 8.114 -7.767 -0.111 1.00 8.72 C ATOM 23 O GLN A 2 8.999 -7.222 0.538 1.00 8.22 O ATOM 24 CB GLN A 2 8.299 -10.116 -0.579 1.00 14.46 C ATOM 25 CG GLN A 2 8.203 -11.191 -1.679 1.00 17.01 C ATOM 26 CD GLN A 2 7.840 -12.548 -1.188 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.407 -12.696 -0.007 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.009 -13.576 -1.985 1.00 19.49 N ATOM 0 H GLN A 2 10.535 -9.098 -1.209 1.00 9.27 H new ATOM 0 HA GLN A 2 7.812 -8.656 -2.044 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.141 -10.334 0.078 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.400 -10.137 0.037 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.463 -10.875 -2.414 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.161 -11.250 -2.196 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.359 -13.435 -2.933 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.790 -14.517 -1.657 1.00 19.49 H new ATOM 37 N ILE A 3 6.827 -7.375 0.072 1.00 5.87 N ATOM 38 CA ILE A 3 6.235 -6.474 1.094 1.00 5.07 C ATOM 39 C ILE A 3 4.879 -7.035 1.470 1.00 4.01 C ATOM 40 O ILE A 3 4.227 -7.774 0.723 1.00 4.61 O ATOM 41 CB ILE A 3 6.052 -4.989 0.641 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.265 -4.911 -0.661 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.442 -4.292 0.491 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.828 -3.441 -0.877 1.00 10.83 C ATOM 0 H ILE A 3 6.103 -7.718 -0.559 1.00 5.87 H new ATOM 0 HA ILE A 3 6.936 -6.443 1.928 1.00 5.07 H new ATOM 0 HB ILE A 3 5.483 -4.464 1.408 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.877 -5.252 -1.496 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.393 -5.564 -0.618 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.299 -3.259 0.175 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.963 -4.310 1.448 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.035 -4.820 -0.255 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.262 -3.362 -1.805 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.203 -3.121 -0.043 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.710 -2.804 -0.935 1.00 10.83 H new ATOM 56 N PHE A 4 4.403 -6.702 2.673 1.00 4.55 N ATOM 57 CA PHE A 4 3.279 -7.351 3.299 1.00 4.68 C ATOM 58 C PHE A 4 2.128 -6.406 3.694 1.00 5.30 C ATOM 59 O PHE A 4 2.327 -5.494 4.459 1.00 5.58 O ATOM 60 CB PHE A 4 3.689 -8.222 4.518 1.00 4.83 C ATOM 61 CG PHE A 4 4.781 -9.271 4.239 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.941 -9.948 3.007 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.646 -9.550 5.237 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.996 -10.815 2.798 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.772 -10.427 5.067 1.00 10.61 C ATOM 66 CZ PHE A 4 6.981 -10.983 3.781 1.00 8.90 C ATOM 0 H PHE A 4 4.806 -5.956 3.240 1.00 4.55 H new ATOM 0 HA PHE A 4 2.895 -8.002 2.514 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.036 -7.563 5.314 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.803 -8.735 4.892 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.225 -9.784 2.215 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.485 -9.095 6.203 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.062 -11.367 1.872 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.434 -10.654 5.889 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.887 -11.529 3.561 1.00 8.90 H new ATOM 76 N VAL A 5 0.942 -6.650 3.165 1.00 4.44 N ATOM 77 CA VAL A 5 -0.107 -5.718 3.369 1.00 3.87 C ATOM 78 C VAL A 5 -1.077 -6.346 4.356 1.00 4.93 C ATOM 79 O VAL A 5 -1.719 -7.364 4.110 1.00 6.84 O ATOM 80 CB VAL A 5 -0.713 -5.264 2.064 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.450 -3.891 2.240 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.329 -5.326 0.910 1.00 9.13 C ATOM 0 H VAL A 5 0.703 -7.470 2.607 1.00 4.44 H new ATOM 0 HA VAL A 5 0.256 -4.787 3.804 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.495 -5.959 1.758 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.879 -3.583 1.286 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.245 -3.997 2.978 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.739 -3.137 2.578 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.136 -4.993 -0.018 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.173 -4.677 1.146 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.681 -6.351 0.792 1.00 9.13 H new ATOM 92 N LYS A 6 -1.267 -5.709 5.523 1.00 6.04 N ATOM 93 CA LYS A 6 -2.097 -6.235 6.573 1.00 6.12 C ATOM 94 C LYS A 6 -3.416 -5.578 6.664 1.00 6.57 C ATOM 95 O LYS A 6 -3.527 -4.379 6.938 1.00 5.76 O ATOM 96 CB LYS A 6 -1.418 -6.076 7.938 1.00 7.45 C ATOM 97 CG LYS A 6 -1.993 -6.893 9.116 1.00 11.12 C ATOM 98 CD LYS A 6 -1.024 -6.733 10.267 1.00 14.54 C ATOM 99 CE LYS A 6 -1.283 -7.426 11.647 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.333 -8.889 11.443 1.00 20.55 N ATOM 0 H LYS A 6 -0.838 -4.811 5.747 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.242 -7.285 6.318 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.367 -6.342 7.825 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.452 -5.021 8.211 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.984 -6.532 9.391 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.101 -7.943 8.843 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.052 -7.078 9.915 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.932 -5.664 10.460 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.492 -7.170 12.352 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.220 -7.073 12.077 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.505 -9.361 12.354 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.102 -9.121 10.782 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.428 -9.216 11.049 1.00 20.55 H new ATOM 114 N THR A 7 -4.536 -6.354 6.488 1.00 7.41 N ATOM 115 CA THR A 7 -5.894 -5.816 6.577 1.00 7.48 C ATOM 116 C THR A 7 -6.483 -5.788 7.926 1.00 8.75 C ATOM 117 O THR A 7 -6.131 -6.506 8.843 1.00 8.58 O ATOM 118 CB THR A 7 -6.904 -6.437 5.595 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.009 -7.847 5.708 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.455 -6.185 4.165 1.00 9.17 C ATOM 0 H THR A 7 -4.500 -7.353 6.284 1.00 7.41 H new ATOM 0 HA THR A 7 -5.718 -4.783 6.278 1.00 7.48 H new ATOM 0 HB THR A 7 -7.860 -5.974 5.838 1.00 9.61 H new ATOM 0 HG1 THR A 7 -6.120 -8.250 5.617 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.174 -6.627 3.475 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.393 -5.111 3.987 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.475 -6.636 4.006 1.00 9.17 H new ATOM 128 N LEU A 8 -7.498 -4.958 8.150 1.00 9.84 N ATOM 129 CA LEU A 8 -8.196 -4.803 9.414 1.00 14.15 C ATOM 130 C LEU A 8 -8.764 -6.083 10.009 1.00 17.37 C ATOM 131 O LEU A 8 -8.626 -6.395 11.197 1.00 17.01 O ATOM 132 CB LEU A 8 -9.330 -3.660 9.295 1.00 16.63 C ATOM 133 CG LEU A 8 -10.173 -3.352 10.553 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.370 -2.745 11.691 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.398 -2.470 10.294 1.00 18.59 C ATOM 0 H LEU A 8 -7.870 -4.350 7.420 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.430 -4.494 10.126 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.844 -2.736 8.983 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.013 -3.947 8.495 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.522 -4.341 10.851 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.027 -2.556 12.540 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.582 -3.436 11.989 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.924 -1.807 11.361 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.931 -2.304 11.230 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.077 -1.512 9.885 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.059 -2.965 9.583 1.00 18.59 H new ATOM 147 N THR A 9 -9.393 -6.914 9.124 1.00 18.33 N ATOM 148 CA THR A 9 -10.102 -8.164 9.541 1.00 19.24 C ATOM 149 C THR A 9 -9.186 -9.339 9.485 1.00 19.48 C ATOM 150 O THR A 9 -9.597 -10.520 9.612 1.00 23.14 O ATOM 151 CB THR A 9 -11.352 -8.439 8.659 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.030 -8.511 7.258 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.384 -7.306 8.881 1.00 19.70 C ATOM 0 H THR A 9 -9.423 -6.741 8.119 1.00 18.33 H new ATOM 0 HA THR A 9 -10.432 -8.013 10.569 1.00 19.24 H new ATOM 0 HB THR A 9 -11.759 -9.406 8.955 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.845 -8.687 6.744 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.265 -7.490 8.266 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.674 -7.279 9.931 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.941 -6.350 8.602 1.00 19.70 H new ATOM 161 N GLY A 10 -7.842 -9.103 9.535 1.00 19.43 N ATOM 162 CA GLY A 10 -6.875 -10.110 9.927 1.00 18.74 C ATOM 163 C GLY A 10 -6.495 -10.997 8.812 1.00 17.62 C ATOM 164 O GLY A 10 -6.409 -12.189 9.053 1.00 19.74 O ATOM 0 H GLY A 10 -7.424 -8.203 9.300 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.983 -9.619 10.316 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.289 -10.709 10.738 1.00 18.74 H new ATOM 168 N LYS A 11 -6.255 -10.444 7.628 1.00 13.56 N ATOM 169 CA LYS A 11 -5.676 -11.167 6.584 1.00 11.91 C ATOM 170 C LYS A 11 -4.570 -10.428 5.902 1.00 10.18 C ATOM 171 O LYS A 11 -4.614 -9.212 5.706 1.00 9.10 O ATOM 172 CB LYS A 11 -6.793 -11.466 5.530 1.00 13.43 C ATOM 173 CG LYS A 11 -6.376 -12.307 4.310 1.00 16.69 C ATOM 174 CD LYS A 11 -7.363 -12.175 3.159 1.00 17.92 C ATOM 175 CE LYS A 11 -7.172 -10.940 2.259 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.237 -10.887 1.371 1.00 21.93 N ATOM 0 H LYS A 11 -6.471 -9.474 7.399 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.246 -12.075 7.006 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.611 -11.980 6.035 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.187 -10.515 5.171 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.387 -11.995 3.976 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.298 -13.354 4.602 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.293 -13.069 2.539 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.372 -12.151 3.570 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.133 -10.032 2.861 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.228 -11.005 1.718 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.056 -10.154 0.655 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.345 -11.809 0.903 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.109 -10.657 1.889 1.00 21.93 H new ATOM 190 N THR A 12 -3.453 -11.182 5.555 1.00 9.63 N ATOM 191 CA THR A 12 -2.264 -10.542 5.076 1.00 9.85 C ATOM 192 C THR A 12 -1.922 -10.962 3.664 1.00 11.66 C ATOM 193 O THR A 12 -1.757 -12.174 3.423 1.00 12.33 O ATOM 194 CB THR A 12 -1.124 -10.960 5.961 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.239 -10.550 7.324 1.00 10.91 O ATOM 196 CG2 THR A 12 0.212 -10.345 5.524 1.00 9.63 C ATOM 0 H THR A 12 -3.401 -12.199 5.613 1.00 9.63 H new ATOM 0 HA THR A 12 -2.431 -9.465 5.087 1.00 9.85 H new ATOM 0 HB THR A 12 -1.159 -12.046 5.870 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.459 -10.864 7.827 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.003 -10.678 6.196 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.443 -10.661 4.507 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.141 -9.258 5.559 1.00 9.63 H new ATOM 204 N ILE A 13 -1.776 -10.013 2.771 1.00 10.42 N ATOM 205 CA ILE A 13 -1.357 -10.283 1.420 1.00 11.84 C ATOM 206 C ILE A 13 0.080 -9.947 1.169 1.00 10.55 C ATOM 207 O ILE A 13 0.674 -9.190 1.905 1.00 11.92 O ATOM 208 CB ILE A 13 -2.423 -9.629 0.469 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.487 -8.087 0.602 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.752 -10.423 0.570 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.435 -7.395 -0.450 1.00 16.46 C ATOM 0 H ILE A 13 -1.946 -9.026 2.964 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.345 -11.352 1.207 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.120 -9.722 -0.574 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.827 -7.832 1.606 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.481 -7.681 0.493 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.495 -9.973 -0.088 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.581 -11.457 0.271 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.114 -10.397 1.598 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.427 -6.316 -0.293 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.084 -7.618 -1.458 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.450 -7.772 -0.328 1.00 16.46 H new ATOM 223 N THR A 14 0.671 -10.600 0.111 1.00 9.39 N ATOM 224 CA THR A 14 2.086 -10.567 -0.165 1.00 9.63 C ATOM 225 C THR A 14 2.145 -10.006 -1.596 1.00 11.20 C ATOM 226 O THR A 14 1.583 -10.445 -2.648 1.00 11.63 O ATOM 227 CB THR A 14 2.748 -11.982 -0.213 1.00 10.38 C ATOM 228 OG1 THR A 14 2.652 -12.515 1.108 1.00 16.30 O ATOM 229 CG2 THR A 14 4.221 -12.008 -0.551 1.00 11.66 C ATOM 0 H THR A 14 0.142 -11.159 -0.558 1.00 9.39 H new ATOM 0 HA THR A 14 2.607 -10.001 0.607 1.00 9.63 H new ATOM 0 HB THR A 14 2.230 -12.533 -0.998 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.054 -13.408 1.130 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.575 -13.039 -0.556 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.376 -11.566 -1.535 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.775 -11.438 0.194 1.00 11.66 H new ATOM 237 N LEU A 15 3.014 -8.967 -1.756 1.00 8.29 N ATOM 238 CA LEU A 15 3.198 -8.239 -3.035 1.00 9.03 C ATOM 239 C LEU A 15 4.668 -8.179 -3.377 1.00 8.59 C ATOM 240 O LEU A 15 5.523 -7.977 -2.476 1.00 7.79 O ATOM 241 CB LEU A 15 2.686 -6.776 -2.920 1.00 11.08 C ATOM 242 CG LEU A 15 1.205 -6.621 -2.622 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.907 -5.183 -2.619 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.247 -7.308 -3.592 1.00 15.27 C ATOM 0 H LEU A 15 3.603 -8.616 -1.001 1.00 8.29 H new ATOM 0 HA LEU A 15 2.636 -8.769 -3.803 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.251 -6.273 -2.135 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.907 -6.258 -3.853 1.00 11.08 H new ATOM 0 HG LEU A 15 1.038 -7.114 -1.664 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.151 -5.031 -2.408 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.504 -4.689 -1.853 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.147 -4.760 -3.594 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.781 -7.127 -3.277 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.395 -6.907 -4.595 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.442 -8.380 -3.597 1.00 15.27 H new ATOM 256 N GLU A 16 5.062 -8.410 -4.668 1.00 11.04 N ATOM 257 CA GLU A 16 6.469 -8.329 -5.057 1.00 11.50 C ATOM 258 C GLU A 16 6.541 -6.993 -5.815 1.00 10.13 C ATOM 259 O GLU A 16 5.703 -6.698 -6.662 1.00 9.83 O ATOM 260 CB GLU A 16 6.847 -9.477 -5.995 1.00 17.22 C ATOM 261 CG GLU A 16 8.293 -9.335 -6.582 1.00 23.33 C ATOM 262 CD GLU A 16 8.905 -10.571 -7.223 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.658 -10.816 -8.438 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.591 -11.333 -6.493 1.00 28.86 O ATOM 0 H GLU A 16 4.424 -8.648 -5.428 1.00 11.04 H new ATOM 0 HA GLU A 16 7.147 -8.393 -4.206 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.771 -10.421 -5.455 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.130 -9.520 -6.815 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.279 -8.539 -7.327 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.954 -9.008 -5.779 1.00 23.33 H new ATOM 271 N VAL A 17 7.553 -6.152 -5.414 1.00 8.99 N ATOM 272 CA VAL A 17 7.766 -4.800 -5.880 1.00 8.85 C ATOM 273 C VAL A 17 9.250 -4.560 -5.930 1.00 8.04 C ATOM 274 O VAL A 17 10.077 -5.384 -5.608 1.00 8.99 O ATOM 275 CB VAL A 17 7.100 -3.712 -4.955 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.644 -4.017 -4.709 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.797 -3.668 -3.624 1.00 10.54 C ATOM 0 H VAL A 17 8.252 -6.441 -4.730 1.00 8.99 H new ATOM 0 HA VAL A 17 7.300 -4.705 -6.861 1.00 8.85 H new ATOM 0 HB VAL A 17 7.188 -2.754 -5.467 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.214 -3.248 -4.068 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.111 -4.036 -5.659 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.553 -4.988 -4.222 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.329 -2.913 -2.993 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.721 -4.642 -3.141 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.847 -3.417 -3.771 1.00 10.54 H new ATOM 287 N GLU A 18 9.630 -3.397 -6.468 1.00 7.29 N ATOM 288 CA GLU A 18 11.071 -2.926 -6.477 1.00 7.08 C ATOM 289 C GLU A 18 11.025 -1.617 -5.851 1.00 6.45 C ATOM 290 O GLU A 18 9.914 -1.020 -5.789 1.00 5.28 O ATOM 291 CB GLU A 18 11.631 -2.662 -7.892 1.00 10.28 C ATOM 292 CG GLU A 18 12.050 -3.949 -8.641 1.00 12.65 C ATOM 293 CD GLU A 18 13.274 -4.637 -7.994 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.433 -4.092 -7.984 1.00 18.17 O ATOM 295 OE2 GLU A 18 13.053 -5.784 -7.553 1.00 14.33 O ATOM 0 H GLU A 18 8.981 -2.745 -6.909 1.00 7.29 H new ATOM 0 HA GLU A 18 11.689 -3.686 -5.999 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.878 -2.138 -8.480 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.493 -1.999 -7.815 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.212 -4.646 -8.657 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.281 -3.704 -9.678 1.00 12.65 H new ATOM 302 N PRO A 19 12.106 -1.038 -5.258 1.00 7.24 N ATOM 303 CA PRO A 19 12.066 0.250 -4.557 1.00 7.07 C ATOM 304 C PRO A 19 11.520 1.406 -5.340 1.00 6.65 C ATOM 305 O PRO A 19 10.896 2.248 -4.653 1.00 6.37 O ATOM 306 CB PRO A 19 13.467 0.495 -4.093 1.00 7.61 C ATOM 307 CG PRO A 19 14.097 -0.902 -4.027 1.00 8.16 C ATOM 308 CD PRO A 19 13.435 -1.648 -5.189 1.00 7.49 C ATOM 0 HA PRO A 19 11.352 0.182 -3.736 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.007 1.142 -4.784 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.483 0.985 -3.119 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.180 -0.860 -4.142 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.897 -1.388 -3.072 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.988 -1.518 -6.119 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.378 -2.720 -5.000 1.00 7.49 H new ATOM 316 N SER A 20 11.670 1.423 -6.641 1.00 6.80 N ATOM 317 CA SER A 20 11.292 2.587 -7.508 1.00 6.28 C ATOM 318 C SER A 20 9.873 2.596 -8.022 1.00 8.45 C ATOM 319 O SER A 20 9.492 3.514 -8.693 1.00 7.26 O ATOM 320 CB SER A 20 12.264 2.586 -8.719 1.00 8.57 C ATOM 321 OG SER A 20 12.275 1.361 -9.453 1.00 11.13 O ATOM 0 H SER A 20 12.059 0.638 -7.164 1.00 6.80 H new ATOM 0 HA SER A 20 11.364 3.476 -6.882 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.991 3.399 -9.392 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.273 2.793 -8.362 1.00 8.57 H new ATOM 0 HG SER A 20 12.906 1.433 -10.200 1.00 11.13 H new ATOM 327 N ASP A 21 9.051 1.634 -7.624 1.00 7.50 N ATOM 328 CA ASP A 21 7.666 1.630 -7.852 1.00 7.70 C ATOM 329 C ASP A 21 6.980 2.660 -7.055 1.00 7.08 C ATOM 330 O ASP A 21 7.464 2.979 -5.961 1.00 8.11 O ATOM 331 CB ASP A 21 7.060 0.200 -7.386 1.00 11.00 C ATOM 332 CG ASP A 21 7.603 -0.908 -8.291 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.010 -0.613 -9.455 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.517 -2.081 -7.885 1.00 14.36 O ATOM 0 H ASP A 21 9.375 0.812 -7.114 1.00 7.50 H new ATOM 0 HA ASP A 21 7.509 1.822 -8.913 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.329 0.000 -6.349 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.971 0.222 -7.434 1.00 11.00 H new ATOM 339 N THR A 22 5.810 3.222 -7.415 1.00 5.37 N ATOM 340 CA THR A 22 5.119 4.206 -6.571 1.00 6.01 C ATOM 341 C THR A 22 4.030 3.574 -5.843 1.00 8.01 C ATOM 342 O THR A 22 3.529 2.476 -6.239 1.00 8.11 O ATOM 343 CB THR A 22 4.602 5.480 -7.270 1.00 8.92 C ATOM 344 OG1 THR A 22 3.597 5.169 -8.257 1.00 10.22 O ATOM 345 CG2 THR A 22 5.748 6.160 -7.973 1.00 9.65 C ATOM 0 H THR A 22 5.326 3.008 -8.287 1.00 5.37 H new ATOM 0 HA THR A 22 5.901 4.561 -5.899 1.00 6.01 H new ATOM 0 HB THR A 22 4.166 6.125 -6.507 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.907 4.426 -8.816 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.387 7.061 -8.469 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.514 6.428 -7.245 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.173 5.483 -8.714 1.00 9.65 H new ATOM 353 N ILE A 23 3.529 4.200 -4.802 1.00 8.32 N ATOM 354 CA ILE A 23 2.378 3.716 -4.025 1.00 9.92 C ATOM 355 C ILE A 23 1.199 3.508 -4.974 1.00 10.01 C ATOM 356 O ILE A 23 0.538 2.483 -4.941 1.00 8.71 O ATOM 357 CB ILE A 23 1.988 4.533 -2.815 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.221 4.770 -1.923 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.902 3.890 -2.022 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.011 3.468 -1.566 1.00 12.30 C ATOM 0 H ILE A 23 3.909 5.080 -4.453 1.00 8.32 H new ATOM 0 HA ILE A 23 2.695 2.774 -3.577 1.00 9.92 H new ATOM 0 HB ILE A 23 1.603 5.487 -3.177 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.894 5.463 -2.428 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.901 5.252 -1.000 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.658 4.516 -1.164 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.017 3.771 -2.647 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.235 2.912 -1.675 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.864 3.721 -0.936 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.356 2.780 -1.031 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.364 2.994 -2.482 1.00 12.30 H new ATOM 372 N GLU A 24 0.997 4.357 -5.975 1.00 9.54 N ATOM 373 CA GLU A 24 0.016 4.228 -7.005 1.00 11.81 C ATOM 374 C GLU A 24 0.126 2.934 -7.898 1.00 11.14 C ATOM 375 O GLU A 24 -0.875 2.384 -8.398 1.00 10.62 O ATOM 376 CB GLU A 24 0.198 5.382 -8.075 1.00 19.24 C ATOM 377 CG GLU A 24 -1.067 5.653 -8.918 1.00 27.76 C ATOM 378 CD GLU A 24 -0.848 6.671 -9.990 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.783 7.857 -9.560 1.00 36.51 O ATOM 380 OE2 GLU A 24 -0.708 6.379 -11.181 1.00 34.80 O ATOM 0 H GLU A 24 1.558 5.202 -6.080 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.920 4.230 -6.446 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.485 6.300 -7.561 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.019 5.120 -8.742 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.400 4.720 -9.373 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.869 5.992 -8.262 1.00 27.76 H new ATOM 387 N ASN A 25 1.374 2.471 -8.070 1.00 9.43 N ATOM 388 CA ASN A 25 1.662 1.198 -8.694 1.00 10.96 C ATOM 389 C ASN A 25 1.291 -0.014 -7.829 1.00 9.68 C ATOM 390 O ASN A 25 0.846 -0.995 -8.411 1.00 9.33 O ATOM 391 CB ASN A 25 3.179 0.968 -9.125 1.00 16.78 C ATOM 392 CG ASN A 25 3.657 1.919 -10.222 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.701 2.564 -10.022 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.913 2.011 -11.295 1.00 24.70 N ATOM 0 H ASN A 25 2.206 2.982 -7.774 1.00 9.43 H new ATOM 0 HA ASN A 25 1.035 1.264 -9.583 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.818 1.086 -8.250 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.298 -0.059 -9.470 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.177 2.649 -12.046 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.069 1.444 -11.381 1.00 24.70 H new ATOM 401 N VAL A 26 1.535 0.066 -6.465 1.00 6.52 N ATOM 402 CA VAL A 26 1.209 -0.915 -5.476 1.00 5.53 C ATOM 403 C VAL A 26 -0.271 -1.003 -5.309 1.00 4.42 C ATOM 404 O VAL A 26 -0.847 -2.099 -5.245 1.00 3.40 O ATOM 405 CB VAL A 26 1.871 -0.607 -4.171 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.478 -1.679 -3.126 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.452 -0.544 -4.266 1.00 8.12 C ATOM 0 H VAL A 26 1.991 0.882 -6.056 1.00 6.52 H new ATOM 0 HA VAL A 26 1.582 -1.881 -5.816 1.00 5.53 H new ATOM 0 HB VAL A 26 1.524 0.383 -3.874 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.961 -1.454 -2.175 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.396 -1.678 -2.993 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.800 -2.661 -3.473 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.867 -0.317 -3.284 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.835 -1.506 -4.608 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.743 0.234 -4.972 1.00 8.12 H new ATOM 417 N LYS A 27 -0.944 0.183 -5.330 1.00 2.64 N ATOM 418 CA LYS A 27 -2.468 0.189 -5.161 1.00 4.14 C ATOM 419 C LYS A 27 -3.075 -0.451 -6.395 1.00 5.58 C ATOM 420 O LYS A 27 -4.160 -1.102 -6.280 1.00 4.11 O ATOM 421 CB LYS A 27 -2.968 1.669 -4.999 1.00 3.97 C ATOM 422 CG LYS A 27 -2.740 2.404 -3.666 1.00 7.45 C ATOM 423 CD LYS A 27 -3.368 3.821 -3.623 1.00 9.02 C ATOM 424 CE LYS A 27 -3.320 4.427 -2.274 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.854 5.818 -2.252 1.00 15.47 N ATOM 0 H LYS A 27 -0.513 1.099 -5.452 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.766 -0.370 -4.274 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.496 2.261 -5.783 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.040 1.675 -5.196 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.157 1.806 -2.855 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.668 2.485 -3.484 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.843 4.468 -4.326 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.405 3.765 -3.955 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.894 3.810 -1.582 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.290 4.431 -1.918 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.488 6.317 -1.416 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.554 6.319 -3.113 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.893 5.790 -2.212 1.00 15.47 H new ATOM 439 N ALA A 28 -2.580 -0.264 -7.666 1.00 6.61 N ATOM 440 CA ALA A 28 -3.266 -0.966 -8.747 1.00 7.74 C ATOM 441 C ALA A 28 -3.044 -2.504 -8.727 1.00 9.17 C ATOM 442 O ALA A 28 -3.827 -3.282 -9.213 1.00 11.45 O ATOM 443 CB ALA A 28 -2.761 -0.396 -10.075 1.00 7.68 C ATOM 0 H ALA A 28 -1.782 0.316 -7.928 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.337 -0.811 -8.617 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -3.258 -0.904 -10.901 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.980 0.671 -10.120 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.684 -0.549 -10.151 1.00 7.68 H new ATOM 449 N LYS A 29 -1.874 -2.876 -8.066 1.00 8.96 N ATOM 450 CA LYS A 29 -1.444 -4.234 -7.781 1.00 7.90 C ATOM 451 C LYS A 29 -2.353 -4.817 -6.765 1.00 6.92 C ATOM 452 O LYS A 29 -2.699 -5.974 -6.994 1.00 6.87 O ATOM 453 CB LYS A 29 0.042 -4.242 -7.370 1.00 10.28 C ATOM 454 CG LYS A 29 0.752 -5.605 -7.389 1.00 14.94 C ATOM 455 CD LYS A 29 2.210 -5.517 -6.963 1.00 19.69 C ATOM 456 CE LYS A 29 3.183 -4.781 -7.847 1.00 22.63 C ATOM 457 NZ LYS A 29 3.395 -5.337 -9.162 1.00 24.98 N ATOM 0 H LYS A 29 -1.211 -2.181 -7.722 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.508 -4.864 -8.668 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.583 -3.566 -8.033 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.120 -3.831 -6.363 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.226 -6.293 -6.727 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.697 -6.024 -8.394 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.238 -5.048 -5.979 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.580 -6.535 -6.841 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.834 -3.755 -7.961 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.144 -4.735 -7.335 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.081 -4.751 -9.680 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.763 -6.306 -9.074 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.494 -5.355 -9.681 1.00 24.98 H new ATOM 471 N ILE A 30 -2.784 -4.069 -5.750 1.00 4.57 N ATOM 472 CA ILE A 30 -3.869 -4.455 -4.864 1.00 5.58 C ATOM 473 C ILE A 30 -5.234 -4.380 -5.602 1.00 7.26 C ATOM 474 O ILE A 30 -6.132 -5.144 -5.305 1.00 9.46 O ATOM 475 CB ILE A 30 -3.953 -3.692 -3.570 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.594 -3.885 -2.825 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.157 -4.104 -2.657 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.468 -3.012 -1.577 1.00 2.00 C ATOM 0 H ILE A 30 -2.378 -3.162 -5.521 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.634 -5.482 -4.583 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.137 -2.644 -3.804 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.487 -4.932 -2.542 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.776 -3.654 -3.507 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.144 -3.506 -1.746 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.093 -3.933 -3.189 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.074 -5.160 -2.400 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.503 -3.191 -1.104 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.545 -1.962 -1.858 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.267 -3.260 -0.878 1.00 2.00 H new ATOM 490 N GLN A 31 -5.443 -3.585 -6.670 1.00 7.06 N ATOM 491 CA GLN A 31 -6.632 -3.703 -7.476 1.00 8.67 C ATOM 492 C GLN A 31 -6.706 -5.058 -8.300 1.00 10.90 C ATOM 493 O GLN A 31 -7.719 -5.804 -8.398 1.00 9.63 O ATOM 494 CB GLN A 31 -6.879 -2.562 -8.380 1.00 9.12 C ATOM 495 CG GLN A 31 -8.293 -2.604 -9.121 1.00 10.76 C ATOM 496 CD GLN A 31 -8.507 -1.310 -9.846 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.636 -0.513 -10.248 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.811 -1.047 -10.096 1.00 14.76 N ATOM 0 H GLN A 31 -4.794 -2.861 -6.978 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.428 -3.704 -6.731 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.810 -1.638 -7.806 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.089 -2.531 -9.131 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.325 -3.438 -9.823 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.092 -2.766 -8.397 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.532 -1.691 -9.772 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.072 -0.204 -10.608 1.00 14.76 H new ATOM 507 N ASP A 32 -5.611 -5.349 -8.998 1.00 10.93 N ATOM 508 CA ASP A 32 -5.481 -6.574 -9.752 1.00 14.01 C ATOM 509 C ASP A 32 -5.512 -7.858 -8.959 1.00 14.04 C ATOM 510 O ASP A 32 -6.020 -8.905 -9.335 1.00 13.39 O ATOM 511 CB ASP A 32 -4.146 -6.577 -10.629 1.00 18.01 C ATOM 512 CG ASP A 32 -4.226 -5.635 -11.841 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.346 -5.038 -12.103 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.251 -5.657 -12.623 1.00 25.17 O ATOM 0 H ASP A 32 -4.796 -4.738 -9.051 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.379 -6.569 -10.369 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.304 -6.284 -10.002 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.947 -7.591 -10.976 1.00 18.01 H new ATOM 519 N LYS A 33 -4.900 -7.859 -7.772 1.00 14.22 N ATOM 520 CA LYS A 33 -5.001 -8.979 -6.872 1.00 14.00 C ATOM 521 C LYS A 33 -6.371 -9.029 -6.214 1.00 12.37 C ATOM 522 O LYS A 33 -6.955 -10.091 -6.171 1.00 12.17 O ATOM 523 CB LYS A 33 -3.895 -8.966 -5.753 1.00 18.62 C ATOM 524 CG LYS A 33 -3.984 -10.188 -4.871 1.00 24.00 C ATOM 525 CD LYS A 33 -2.949 -10.268 -3.696 1.00 27.61 C ATOM 526 CE LYS A 33 -1.527 -10.663 -4.131 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.452 -12.074 -4.640 1.00 30.06 N ATOM 0 H LYS A 33 -4.331 -7.088 -7.424 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.850 -9.868 -7.485 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.909 -8.921 -6.215 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.003 -8.068 -5.144 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.987 -10.233 -4.448 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.862 -11.072 -5.497 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.908 -9.300 -3.197 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.306 -10.990 -2.962 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.186 -9.981 -4.910 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.847 -10.548 -3.287 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.458 -12.330 -4.808 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.862 -12.720 -3.935 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.984 -12.151 -5.530 1.00 30.06 H new ATOM 541 N GLU A 34 -6.868 -7.964 -5.542 1.00 10.11 N ATOM 542 CA GLU A 34 -7.995 -8.061 -4.603 1.00 10.07 C ATOM 543 C GLU A 34 -9.277 -7.466 -5.070 1.00 9.32 C ATOM 544 O GLU A 34 -10.307 -7.846 -4.507 1.00 11.61 O ATOM 545 CB GLU A 34 -7.671 -7.415 -3.223 1.00 14.77 C ATOM 546 CG GLU A 34 -6.544 -8.140 -2.426 1.00 18.75 C ATOM 547 CD GLU A 34 -7.132 -9.310 -1.698 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.836 -9.170 -0.652 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.989 -10.484 -2.204 1.00 25.19 O ATOM 0 H GLU A 34 -6.496 -7.019 -5.640 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.134 -9.139 -4.521 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.379 -6.377 -3.380 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.578 -7.403 -2.618 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.760 -8.475 -3.105 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.081 -7.452 -1.719 1.00 18.75 H new ATOM 556 N GLY A 35 -9.270 -6.639 -6.112 1.00 7.22 N ATOM 557 CA GLY A 35 -10.538 -6.138 -6.678 1.00 6.29 C ATOM 558 C GLY A 35 -10.960 -4.849 -6.058 1.00 6.93 C ATOM 559 O GLY A 35 -12.036 -4.378 -6.296 1.00 7.41 O ATOM 0 H GLY A 35 -8.427 -6.303 -6.578 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.426 -6.002 -7.754 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.320 -6.883 -6.531 1.00 6.29 H new ATOM 563 N ILE A 36 -10.058 -4.220 -5.293 1.00 5.86 N ATOM 564 CA ILE A 36 -10.422 -3.065 -4.481 1.00 6.07 C ATOM 565 C ILE A 36 -9.831 -1.811 -5.128 1.00 6.36 C ATOM 566 O ILE A 36 -8.573 -1.650 -5.168 1.00 6.18 O ATOM 567 CB ILE A 36 -9.935 -3.100 -3.029 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.563 -4.305 -2.265 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.228 -1.797 -2.279 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.873 -4.616 -0.945 1.00 9.49 C ATOM 0 H ILE A 36 -9.078 -4.494 -5.223 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.511 -3.070 -4.444 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.852 -3.219 -3.067 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.615 -4.095 -2.075 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.525 -5.188 -2.902 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.862 -1.876 -1.255 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.728 -0.968 -2.780 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.303 -1.618 -2.267 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.363 -5.465 -0.469 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.826 -4.858 -1.130 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.934 -3.748 -0.289 1.00 9.49 H new ATOM 582 N PRO A 37 -10.640 -0.874 -5.735 1.00 8.65 N ATOM 583 CA PRO A 37 -10.224 0.439 -6.325 1.00 9.18 C ATOM 584 C PRO A 37 -9.117 1.221 -5.512 1.00 9.85 C ATOM 585 O PRO A 37 -9.214 1.362 -4.255 1.00 8.51 O ATOM 586 CB PRO A 37 -11.495 1.268 -6.385 1.00 11.42 C ATOM 587 CG PRO A 37 -12.525 0.205 -6.805 1.00 9.27 C ATOM 588 CD PRO A 37 -12.106 -0.982 -5.883 1.00 8.33 C ATOM 0 HA PRO A 37 -9.762 0.255 -7.295 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.738 1.719 -5.423 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.423 2.080 -7.109 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.550 0.528 -6.624 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.452 -0.047 -7.863 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.603 -0.920 -4.915 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.386 -1.939 -6.324 1.00 8.33 H new ATOM 596 N PRO A 38 -8.078 1.814 -6.151 1.00 8.71 N ATOM 597 CA PRO A 38 -7.070 2.581 -5.496 1.00 9.08 C ATOM 598 C PRO A 38 -7.502 3.738 -4.677 1.00 9.28 C ATOM 599 O PRO A 38 -6.908 3.982 -3.695 1.00 6.50 O ATOM 600 CB PRO A 38 -6.240 3.037 -6.647 1.00 10.31 C ATOM 601 CG PRO A 38 -6.173 1.778 -7.478 1.00 10.81 C ATOM 602 CD PRO A 38 -7.602 1.442 -7.527 1.00 12.00 C ATOM 0 HA PRO A 38 -6.578 1.970 -4.740 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.704 3.862 -7.187 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.253 3.376 -6.333 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.750 1.951 -8.467 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.575 0.997 -7.008 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.124 2.004 -8.301 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.762 0.385 -7.738 1.00 12.00 H new ATOM 610 N ASP A 39 -8.574 4.471 -5.055 1.00 11.20 N ATOM 611 CA ASP A 39 -9.255 5.443 -4.248 1.00 14.96 C ATOM 612 C ASP A 39 -10.045 4.876 -3.035 1.00 13.99 C ATOM 613 O ASP A 39 -10.372 5.640 -2.101 1.00 13.75 O ATOM 614 CB ASP A 39 -10.247 6.130 -5.196 1.00 24.16 C ATOM 615 CG ASP A 39 -9.473 6.729 -6.394 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.526 7.536 -6.143 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.819 6.406 -7.541 1.00 35.55 O ATOM 0 H ASP A 39 -8.989 4.377 -5.982 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.504 6.099 -3.807 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.988 5.413 -5.548 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.789 6.915 -4.668 1.00 24.16 H new ATOM 622 N GLN A 40 -10.200 3.577 -2.924 1.00 11.60 N ATOM 623 CA GLN A 40 -10.760 2.975 -1.710 1.00 10.76 C ATOM 624 C GLN A 40 -9.688 2.476 -0.793 1.00 8.01 C ATOM 625 O GLN A 40 -10.022 1.758 0.151 1.00 8.96 O ATOM 626 CB GLN A 40 -11.884 1.937 -1.948 1.00 11.14 C ATOM 627 CG GLN A 40 -13.021 2.556 -2.780 1.00 14.85 C ATOM 628 CD GLN A 40 -14.074 1.632 -3.276 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.643 1.711 -4.391 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.464 0.618 -2.424 1.00 18.16 N ATOM 0 H GLN A 40 -9.950 2.908 -3.652 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.273 3.792 -1.202 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.480 1.066 -2.464 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.273 1.588 -0.992 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.502 3.325 -2.176 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.577 3.057 -3.640 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.023 0.523 -1.509 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.193 -0.036 -2.710 1.00 18.16 H new ATOM 639 N GLN A 41 -8.426 2.958 -0.931 1.00 6.52 N ATOM 640 CA GLN A 41 -7.234 2.388 -0.198 1.00 3.87 C ATOM 641 C GLN A 41 -6.437 3.478 0.493 1.00 4.79 C ATOM 642 O GLN A 41 -6.034 4.421 -0.172 1.00 6.34 O ATOM 643 CB GLN A 41 -6.207 1.638 -1.040 1.00 4.20 C ATOM 644 CG GLN A 41 -6.757 0.499 -1.946 1.00 3.20 C ATOM 645 CD GLN A 41 -5.672 -0.028 -2.876 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.484 0.000 -2.572 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.105 -0.568 -4.026 1.00 7.13 N ATOM 0 H GLN A 41 -8.193 3.741 -1.541 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.713 1.683 0.481 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.691 2.360 -1.673 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.461 1.212 -0.370 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.136 -0.313 -1.326 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.597 0.870 -2.534 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.101 -0.573 -4.244 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.438 -0.974 -4.682 1.00 7.13 H new ATOM 656 N ARG A 42 -6.198 3.336 1.808 1.00 5.73 N ATOM 657 CA ARG A 42 -5.123 4.066 2.584 1.00 6.97 C ATOM 658 C ARG A 42 -4.120 3.036 2.932 1.00 7.15 C ATOM 659 O ARG A 42 -4.428 2.019 3.506 1.00 7.33 O ATOM 660 CB ARG A 42 -5.692 4.681 3.917 1.00 13.23 C ATOM 661 CG ARG A 42 -6.844 5.615 3.711 1.00 21.27 C ATOM 662 CD ARG A 42 -7.707 5.583 4.988 1.00 26.14 C ATOM 663 NE ARG A 42 -6.946 6.137 6.189 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.361 6.011 7.474 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.626 5.709 7.723 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.494 6.222 8.426 1.00 36.39 N ATOM 0 H ARG A 42 -6.745 2.704 2.393 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.714 4.885 1.992 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.007 3.870 4.574 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.892 5.214 4.430 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.487 6.626 3.516 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.432 5.312 2.844 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.615 6.166 4.830 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -8.018 4.559 5.193 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.072 6.632 6.015 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.279 5.573 6.952 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.947 5.612 8.686 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -5.533 6.474 8.194 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.777 6.135 9.402 1.00 36.39 H new ATOM 680 N LEU A 43 -2.829 3.214 2.611 1.00 4.65 N ATOM 681 CA LEU A 43 -1.751 2.361 3.023 1.00 3.51 C ATOM 682 C LEU A 43 -0.904 3.073 4.078 1.00 5.56 C ATOM 683 O LEU A 43 -0.528 4.213 3.826 1.00 4.19 O ATOM 684 CB LEU A 43 -0.896 1.951 1.848 1.00 3.74 C ATOM 685 CG LEU A 43 -1.689 1.153 0.799 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.776 1.003 -0.491 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.204 -0.231 1.188 1.00 6.41 C ATOM 0 H LEU A 43 -2.516 3.994 2.033 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.175 1.454 3.454 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.473 2.841 1.381 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.059 1.349 2.203 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.598 1.735 0.649 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.314 0.440 -1.254 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.527 1.991 -0.878 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.141 0.475 -0.229 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.742 -0.668 0.347 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.362 -0.871 1.453 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.875 -0.143 2.042 1.00 6.41 H new ATOM 699 N ILE A 44 -0.671 2.413 5.233 1.00 4.58 N ATOM 700 CA ILE A 44 -0.056 2.988 6.423 1.00 5.55 C ATOM 701 C ILE A 44 1.162 2.305 6.959 1.00 5.46 C ATOM 702 O ILE A 44 1.190 1.075 7.347 1.00 6.04 O ATOM 703 CB ILE A 44 -1.071 2.986 7.598 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.458 3.384 7.028 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.587 4.064 8.628 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.590 3.591 8.084 1.00 13.90 C ATOM 0 H ILE A 44 -0.919 1.431 5.355 1.00 4.58 H new ATOM 0 HA ILE A 44 0.247 3.976 6.077 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.142 2.011 8.080 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.345 4.306 6.458 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.777 2.613 6.327 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.275 4.095 9.473 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.411 3.806 8.982 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.560 5.041 8.146 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.515 3.866 7.577 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.742 2.666 8.640 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.304 4.386 8.773 1.00 13.90 H new ATOM 718 N PHE A 45 2.289 3.003 6.948 1.00 6.75 N ATOM 719 CA PHE A 45 3.590 2.432 7.297 1.00 4.70 C ATOM 720 C PHE A 45 3.932 2.980 8.709 1.00 6.34 C ATOM 721 O PHE A 45 4.252 4.177 8.907 1.00 5.45 O ATOM 722 CB PHE A 45 4.758 2.750 6.229 1.00 5.51 C ATOM 723 CG PHE A 45 5.950 1.920 6.362 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.820 0.533 6.332 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.237 2.431 6.591 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.913 -0.236 6.619 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.347 1.648 6.825 1.00 6.64 C ATOM 728 CZ PHE A 45 8.205 0.290 6.910 1.00 6.84 C ATOM 0 H PHE A 45 2.330 3.990 6.695 1.00 6.75 H new ATOM 0 HA PHE A 45 3.527 1.344 7.286 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.356 2.625 5.224 1.00 5.51 H new ATOM 0 HB3 PHE A 45 5.048 3.796 6.329 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.874 0.074 6.087 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.365 3.503 6.583 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.790 -1.309 6.626 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.320 2.102 6.940 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.030 -0.351 7.184 1.00 6.84 H new ATOM 738 N ALA A 46 3.800 2.106 9.788 1.00 6.53 N ATOM 739 CA ALA A 46 4.150 2.533 11.119 1.00 7.15 C ATOM 740 C ALA A 46 3.460 3.854 11.659 1.00 9.00 C ATOM 741 O ALA A 46 4.084 4.798 12.165 1.00 11.15 O ATOM 742 CB ALA A 46 5.598 2.329 11.405 1.00 8.99 C ATOM 0 H ALA A 46 3.462 1.146 9.718 1.00 6.53 H new ATOM 0 HA ALA A 46 3.643 1.843 11.794 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.819 2.664 12.418 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.842 1.271 11.311 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.193 2.903 10.695 1.00 8.99 H new ATOM 748 N GLY A 47 2.152 4.029 11.489 1.00 9.35 N ATOM 749 CA GLY A 47 1.350 5.190 11.824 1.00 11.68 C ATOM 750 C GLY A 47 1.565 6.337 10.896 1.00 11.14 C ATOM 751 O GLY A 47 1.138 7.446 11.175 1.00 13.93 O ATOM 0 H GLY A 47 1.581 3.292 11.076 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.296 4.912 11.811 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.584 5.505 12.841 1.00 11.68 H new ATOM 755 N LYS A 48 2.336 6.223 9.809 1.00 10.47 N ATOM 756 CA LYS A 48 2.334 7.272 8.802 1.00 8.82 C ATOM 757 C LYS A 48 1.676 6.813 7.505 1.00 7.68 C ATOM 758 O LYS A 48 1.887 5.702 7.019 1.00 6.47 O ATOM 759 CB LYS A 48 3.749 7.647 8.381 1.00 9.74 C ATOM 760 CG LYS A 48 4.617 8.349 9.428 1.00 14.14 C ATOM 761 CD LYS A 48 4.079 9.713 9.902 1.00 16.32 C ATOM 762 CE LYS A 48 4.745 10.353 11.095 1.00 20.04 C ATOM 763 NZ LYS A 48 6.164 10.569 10.828 1.00 23.92 N ATOM 0 H LYS A 48 2.952 5.434 9.613 1.00 10.47 H new ATOM 0 HA LYS A 48 1.801 8.102 9.266 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.263 6.738 8.068 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.683 8.293 7.506 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.720 7.694 10.293 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.616 8.491 9.016 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.147 10.409 9.066 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.020 9.594 10.132 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.262 11.303 11.323 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.626 9.716 11.972 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.610 11.010 11.657 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.623 9.657 10.632 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.271 11.194 10.004 1.00 23.92 H new ATOM 777 N GLN A 49 0.697 7.550 6.992 1.00 8.89 N ATOM 778 CA GLN A 49 0.041 7.204 5.776 1.00 7.18 C ATOM 779 C GLN A 49 0.623 7.617 4.463 1.00 8.23 C ATOM 780 O GLN A 49 1.038 8.705 4.254 1.00 9.70 O ATOM 781 CB GLN A 49 -1.311 7.959 5.817 1.00 11.67 C ATOM 782 CG GLN A 49 -2.152 7.721 7.092 1.00 15.82 C ATOM 783 CD GLN A 49 -3.546 8.324 6.982 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.517 7.573 7.011 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.663 9.672 6.883 1.00 20.67 N ATOM 0 H GLN A 49 0.348 8.405 7.425 1.00 8.89 H new ATOM 0 HA GLN A 49 0.066 6.114 5.774 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.117 9.027 5.722 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.902 7.664 4.950 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.235 6.650 7.276 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.638 8.153 7.950 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.827 10.256 6.862 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.587 10.101 6.829 1.00 20.67 H new ATOM 794 N LEU A 50 0.714 6.695 3.528 1.00 6.51 N ATOM 795 CA LEU A 50 1.477 6.868 2.296 1.00 7.41 C ATOM 796 C LEU A 50 0.703 7.648 1.244 1.00 8.27 C ATOM 797 O LEU A 50 -0.519 7.759 1.303 1.00 8.34 O ATOM 798 CB LEU A 50 1.943 5.512 1.675 1.00 7.13 C ATOM 799 CG LEU A 50 2.735 4.664 2.614 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.276 3.432 1.948 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.919 5.436 3.377 1.00 9.11 C ATOM 0 H LEU A 50 0.255 5.787 3.598 1.00 6.51 H new ATOM 0 HA LEU A 50 2.359 7.437 2.590 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.067 4.953 1.345 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.544 5.716 0.788 1.00 7.13 H new ATOM 0 HG LEU A 50 2.012 4.373 3.376 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.845 2.847 2.671 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.450 2.832 1.566 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.927 3.721 1.123 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.440 4.742 4.037 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.621 5.838 2.647 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.501 6.252 3.966 1.00 9.11 H new ATOM 813 N GLU A 51 1.333 8.203 0.165 1.00 9.43 N ATOM 814 CA GLU A 51 0.543 8.942 -0.857 1.00 11.90 C ATOM 815 C GLU A 51 0.780 8.329 -2.179 1.00 11.49 C ATOM 816 O GLU A 51 1.799 7.689 -2.388 1.00 9.88 O ATOM 817 CB GLU A 51 0.904 10.417 -0.852 1.00 16.56 C ATOM 818 CG GLU A 51 0.540 11.136 0.445 1.00 26.06 C ATOM 819 CD GLU A 51 0.868 12.576 0.298 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.038 13.327 -0.210 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.982 13.072 0.693 1.00 33.44 O ATOM 0 H GLU A 51 2.336 8.155 -0.012 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.519 8.874 -0.622 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.975 10.520 -1.025 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.398 10.908 -1.683 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.521 11.010 0.662 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.090 10.707 1.282 1.00 26.06 H new ATOM 828 N ASP A 52 -0.167 8.546 -3.133 1.00 12.71 N ATOM 829 CA ASP A 52 -0.008 7.919 -4.456 1.00 16.56 C ATOM 830 C ASP A 52 1.297 8.082 -5.201 1.00 15.83 C ATOM 831 O ASP A 52 1.937 7.227 -5.748 1.00 17.21 O ATOM 832 CB ASP A 52 -1.146 8.332 -5.417 1.00 21.05 C ATOM 833 CG ASP A 52 -2.433 7.947 -4.701 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.653 6.744 -4.421 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.207 8.868 -4.481 1.00 28.37 O ATOM 0 H ASP A 52 -1.002 9.120 -3.014 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.033 6.867 -4.172 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.116 9.401 -5.626 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.059 7.818 -6.374 1.00 21.05 H new ATOM 840 N GLY A 53 1.747 9.343 -5.319 1.00 15.00 N ATOM 841 CA GLY A 53 2.907 9.647 -6.189 1.00 11.77 C ATOM 842 C GLY A 53 4.242 9.711 -5.474 1.00 11.10 C ATOM 843 O GLY A 53 5.076 10.556 -5.626 1.00 11.25 O ATOM 0 H GLY A 53 1.344 10.149 -4.841 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.966 8.889 -6.970 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.731 10.602 -6.684 1.00 11.77 H new ATOM 847 N ARG A 54 4.535 8.691 -4.633 1.00 8.53 N ATOM 848 CA ARG A 54 5.778 8.630 -3.940 1.00 9.05 C ATOM 849 C ARG A 54 6.300 7.252 -4.159 1.00 8.96 C ATOM 850 O ARG A 54 5.544 6.233 -4.192 1.00 11.60 O ATOM 851 CB ARG A 54 5.618 8.884 -2.432 1.00 7.97 C ATOM 852 CG ARG A 54 5.459 10.407 -2.001 1.00 9.62 C ATOM 853 CD ARG A 54 6.863 11.020 -1.957 1.00 12.20 C ATOM 854 NE ARG A 54 6.510 12.418 -1.616 1.00 18.23 N ATOM 855 CZ ARG A 54 7.384 13.374 -1.287 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.680 13.205 -1.065 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.930 14.637 -1.287 1.00 23.38 N ATOM 0 H ARG A 54 3.905 7.913 -4.439 1.00 8.53 H new ATOM 0 HA ARG A 54 6.452 9.401 -4.314 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.746 8.333 -2.080 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.485 8.469 -1.918 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.828 10.943 -2.710 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.977 10.482 -1.026 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.500 10.554 -1.205 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.385 10.941 -2.911 1.00 12.20 H new ATOM 0 HE ARG A 54 5.522 12.671 -1.634 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.093 12.276 -1.141 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.264 14.004 -0.818 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.958 14.830 -1.531 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.556 15.404 -1.043 1.00 23.38 H new ATOM 871 N THR A 55 7.644 7.081 -4.339 1.00 9.05 N ATOM 872 CA THR A 55 8.212 5.764 -4.430 1.00 9.03 C ATOM 873 C THR A 55 8.482 5.272 -3.010 1.00 8.15 C ATOM 874 O THR A 55 8.741 5.951 -2.087 1.00 5.91 O ATOM 875 CB THR A 55 9.519 5.677 -5.198 1.00 11.15 C ATOM 876 OG1 THR A 55 10.558 6.437 -4.623 1.00 11.95 O ATOM 877 CG2 THR A 55 9.374 6.157 -6.647 1.00 11.71 C ATOM 0 H THR A 55 8.316 7.844 -4.419 1.00 9.05 H new ATOM 0 HA THR A 55 7.489 5.160 -4.979 1.00 9.03 H new ATOM 0 HB THR A 55 9.773 4.618 -5.161 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.285 5.841 -4.347 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.335 6.076 -7.155 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.638 5.541 -7.163 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.046 7.197 -6.655 1.00 11.71 H new ATOM 885 N LEU A 56 8.515 3.927 -2.929 1.00 6.91 N ATOM 886 CA LEU A 56 8.817 3.163 -1.749 1.00 8.29 C ATOM 887 C LEU A 56 10.264 3.466 -1.229 1.00 8.05 C ATOM 888 O LEU A 56 10.522 3.604 -0.012 1.00 10.17 O ATOM 889 CB LEU A 56 8.812 1.652 -2.123 1.00 6.60 C ATOM 890 CG LEU A 56 7.367 1.257 -2.541 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.577 -0.066 -3.337 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.601 0.887 -1.253 1.00 8.64 C ATOM 0 H LEU A 56 8.319 3.335 -3.736 1.00 6.91 H new ATOM 0 HA LEU A 56 8.078 3.419 -0.990 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.509 1.461 -2.939 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.140 1.050 -1.276 1.00 6.60 H new ATOM 0 HG LEU A 56 6.838 2.034 -3.093 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.613 -0.439 -3.684 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.222 0.124 -4.195 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.042 -0.810 -2.690 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.579 0.603 -1.506 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.099 0.051 -0.761 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.583 1.745 -0.581 1.00 8.64 H new ATOM 904 N SER A 57 11.223 3.708 -2.133 1.00 8.92 N ATOM 905 CA SER A 57 12.549 4.283 -1.866 1.00 9.00 C ATOM 906 C SER A 57 12.600 5.637 -1.243 1.00 9.44 C ATOM 907 O SER A 57 13.542 5.952 -0.538 1.00 10.91 O ATOM 908 CB SER A 57 13.469 4.326 -3.141 1.00 10.32 C ATOM 909 OG SER A 57 12.735 4.920 -4.210 1.00 13.59 O ATOM 0 H SER A 57 11.088 3.497 -3.122 1.00 8.92 H new ATOM 0 HA SER A 57 12.916 3.577 -1.121 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.372 4.901 -2.937 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.786 3.319 -3.413 1.00 10.32 H new ATOM 0 HG SER A 57 13.296 4.955 -5.012 1.00 13.59 H new ATOM 915 N ASP A 58 11.624 6.537 -1.555 1.00 9.11 N ATOM 916 CA ASP A 58 11.555 7.898 -1.009 1.00 7.91 C ATOM 917 C ASP A 58 11.260 7.812 0.521 1.00 9.12 C ATOM 918 O ASP A 58 11.792 8.529 1.355 1.00 8.61 O ATOM 919 CB ASP A 58 10.459 8.718 -1.746 1.00 8.41 C ATOM 920 CG ASP A 58 10.635 10.160 -1.526 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.660 10.757 -1.953 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.782 10.734 -0.771 1.00 11.70 O ATOM 0 H ASP A 58 10.863 6.323 -2.199 1.00 9.11 H new ATOM 0 HA ASP A 58 12.506 8.409 -1.160 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.497 8.503 -2.814 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.474 8.412 -1.394 1.00 8.41 H new ATOM 927 N TYR A 59 10.410 6.808 0.889 1.00 7.97 N ATOM 928 CA TYR A 59 10.102 6.500 2.254 1.00 8.45 C ATOM 929 C TYR A 59 11.161 5.720 3.013 1.00 10.98 C ATOM 930 O TYR A 59 11.177 5.615 4.274 1.00 12.95 O ATOM 931 CB TYR A 59 8.751 5.747 2.399 1.00 7.94 C ATOM 932 CG TYR A 59 7.570 6.615 2.081 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.250 7.805 2.800 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.845 6.318 0.865 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.055 8.542 2.507 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.784 7.071 0.564 1.00 6.52 C ATOM 937 CZ TYR A 59 5.322 8.174 1.361 1.00 6.76 C ATOM 938 OH TYR A 59 4.286 8.896 0.810 1.00 7.63 O ATOM 0 H TYR A 59 9.934 6.206 0.217 1.00 7.97 H new ATOM 0 HA TYR A 59 10.048 7.489 2.708 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.749 4.881 1.737 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.657 5.370 3.417 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.916 8.155 3.575 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.153 5.510 0.218 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.728 9.351 3.143 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.237 6.836 -0.337 1.00 6.52 H new ATOM 0 HH TYR A 59 4.423 9.850 0.985 1.00 7.63 H new ATOM 948 N ASN A 60 12.006 5.095 2.226 1.00 12.38 N ATOM 949 CA ASN A 60 12.949 4.033 2.563 1.00 13.94 C ATOM 950 C ASN A 60 12.324 2.769 3.083 1.00 14.16 C ATOM 951 O ASN A 60 12.628 2.184 4.137 1.00 14.26 O ATOM 952 CB ASN A 60 14.213 4.479 3.410 1.00 19.23 C ATOM 953 CG ASN A 60 14.691 5.833 2.950 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.428 6.046 2.000 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.396 6.871 3.764 1.00 24.09 N ATOM 0 H ASN A 60 12.062 5.335 1.236 1.00 12.38 H new ATOM 0 HA ASN A 60 13.349 3.779 1.581 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.957 4.515 4.469 1.00 19.23 H new ATOM 0 HB3 ASN A 60 15.012 3.746 3.300 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.786 7.794 3.575 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.784 6.731 4.568 1.00 24.09 H new ATOM 962 N ILE A 61 11.346 2.197 2.304 1.00 11.08 N ATOM 963 CA ILE A 61 10.717 0.919 2.626 1.00 11.78 C ATOM 964 C ILE A 61 11.638 -0.192 2.081 1.00 13.74 C ATOM 965 O ILE A 61 12.407 0.059 1.128 1.00 14.60 O ATOM 966 CB ILE A 61 9.237 0.898 2.114 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.310 1.769 3.067 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.699 -0.520 2.000 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.012 2.164 2.385 1.00 11.42 C ATOM 0 H ILE A 61 10.992 2.625 1.448 1.00 11.08 H new ATOM 0 HA ILE A 61 10.618 0.751 3.698 1.00 11.78 H new ATOM 0 HB ILE A 61 9.228 1.333 1.115 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.088 1.204 3.972 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.847 2.667 3.375 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.670 -0.491 1.642 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.312 -1.086 1.298 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.729 -1.000 2.978 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.407 2.758 3.070 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.233 2.751 1.494 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.462 1.267 2.101 1.00 11.42 H new ATOM 981 N GLN A 62 11.729 -1.280 2.784 1.00 13.97 N ATOM 982 CA GLN A 62 12.726 -2.321 2.497 1.00 15.52 C ATOM 983 C GLN A 62 11.980 -3.621 2.480 1.00 13.94 C ATOM 984 O GLN A 62 10.817 -3.680 2.873 1.00 12.15 O ATOM 985 CB GLN A 62 13.931 -2.387 3.544 1.00 19.53 C ATOM 986 CG GLN A 62 13.530 -2.390 5.037 1.00 26.38 C ATOM 987 CD GLN A 62 14.771 -2.405 5.905 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.768 -2.797 7.088 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.894 -1.889 5.397 1.00 32.71 N ATOM 0 H GLN A 62 11.124 -1.491 3.577 1.00 13.97 H new ATOM 0 HA GLN A 62 13.205 -2.094 1.545 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.513 -3.286 3.342 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.588 -1.536 3.366 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.929 -1.509 5.263 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.913 -3.262 5.255 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.914 -1.563 4.431 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.731 -1.821 5.976 1.00 32.71 H new ATOM 998 N LYS A 63 12.630 -4.671 2.015 1.00 11.73 N ATOM 999 CA LYS A 63 12.167 -6.033 1.878 1.00 11.97 C ATOM 1000 C LYS A 63 11.551 -6.643 3.132 1.00 10.41 C ATOM 1001 O LYS A 63 12.084 -6.568 4.269 1.00 9.59 O ATOM 1002 CB LYS A 63 13.318 -6.945 1.395 1.00 13.73 C ATOM 1003 CG LYS A 63 14.381 -7.188 2.468 1.00 16.98 C ATOM 1004 CD LYS A 63 15.654 -7.710 1.898 1.00 20.19 C ATOM 1005 CE LYS A 63 15.627 -9.068 1.227 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.965 -9.484 0.787 1.00 25.97 N ATOM 0 H LYS A 63 13.593 -4.578 1.692 1.00 11.73 H new ATOM 0 HA LYS A 63 11.364 -5.975 1.143 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.906 -7.903 1.077 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.789 -6.494 0.521 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.578 -6.256 2.998 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.997 -7.897 3.202 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.016 -6.984 1.170 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.389 -7.749 2.702 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.225 -9.808 1.919 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.955 -9.037 0.369 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.906 -10.418 0.333 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.338 -8.791 0.107 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.600 -9.538 1.609 1.00 25.97 H new ATOM 1020 N GLU A 64 10.332 -7.178 2.925 1.00 10.04 N ATOM 1021 CA GLU A 64 9.597 -7.922 3.960 1.00 10.94 C ATOM 1022 C GLU A 64 8.879 -7.048 5.017 1.00 9.74 C ATOM 1023 O GLU A 64 8.496 -7.465 6.091 1.00 9.42 O ATOM 1024 CB GLU A 64 10.392 -9.079 4.587 1.00 18.31 C ATOM 1025 CG GLU A 64 10.685 -10.148 3.447 1.00 24.16 C ATOM 1026 CD GLU A 64 11.079 -11.511 3.941 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.463 -11.653 5.123 1.00 31.72 O ATOM 1028 OE2 GLU A 64 10.984 -12.474 3.137 1.00 32.61 O ATOM 0 H GLU A 64 9.833 -7.106 2.038 1.00 10.04 H new ATOM 0 HA GLU A 64 8.789 -8.386 3.394 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.325 -8.712 5.015 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.826 -9.534 5.400 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.795 -10.247 2.825 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.481 -9.766 2.807 1.00 24.16 H new ATOM 1035 N SER A 65 8.601 -5.758 4.629 1.00 6.85 N ATOM 1036 CA SER A 65 7.987 -4.800 5.536 1.00 6.90 C ATOM 1037 C SER A 65 6.521 -4.781 5.388 1.00 4.72 C ATOM 1038 O SER A 65 6.016 -4.897 4.301 1.00 3.91 O ATOM 1039 CB SER A 65 8.423 -3.381 5.192 1.00 7.28 C ATOM 1040 OG SER A 65 9.936 -3.323 5.359 1.00 10.56 O ATOM 0 H SER A 65 8.800 -5.389 3.699 1.00 6.85 H new ATOM 0 HA SER A 65 8.290 -5.102 6.539 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.138 -3.128 4.171 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.935 -2.659 5.847 1.00 7.28 H new ATOM 0 HG SER A 65 10.368 -3.634 4.536 1.00 10.56 H new ATOM 1046 N THR A 66 5.867 -4.574 6.532 1.00 4.48 N ATOM 1047 CA THR A 66 4.468 -4.659 6.770 1.00 3.80 C ATOM 1048 C THR A 66 3.879 -3.264 6.704 1.00 4.60 C ATOM 1049 O THR A 66 4.242 -2.346 7.412 1.00 5.33 O ATOM 1050 CB THR A 66 4.070 -5.318 8.116 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.524 -6.650 8.238 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.539 -5.351 8.235 1.00 3.40 C ATOM 0 H THR A 66 6.373 -4.320 7.381 1.00 4.48 H new ATOM 0 HA THR A 66 4.069 -5.314 5.995 1.00 3.80 H new ATOM 0 HB THR A 66 4.535 -4.719 8.898 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.246 -7.012 9.105 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.257 -5.814 9.181 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.149 -4.334 8.199 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.122 -5.929 7.410 1.00 3.40 H new ATOM 1060 N LEU A 67 2.969 -3.100 5.755 1.00 4.17 N ATOM 1061 CA LEU A 67 2.268 -1.880 5.395 1.00 3.85 C ATOM 1062 C LEU A 67 0.829 -2.130 5.758 1.00 3.80 C ATOM 1063 O LEU A 67 0.298 -3.197 5.470 1.00 5.54 O ATOM 1064 CB LEU A 67 2.264 -1.708 3.835 1.00 7.18 C ATOM 1065 CG LEU A 67 3.576 -0.973 3.444 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.892 -1.819 3.532 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.569 -0.367 2.047 1.00 11.66 C ATOM 0 H LEU A 67 2.679 -3.883 5.169 1.00 4.17 H new ATOM 0 HA LEU A 67 2.726 -1.018 5.880 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.207 -2.679 3.342 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.393 -1.136 3.514 1.00 7.18 H new ATOM 0 HG LEU A 67 3.587 -0.199 4.211 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.741 -1.203 3.236 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.034 -2.165 4.556 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.818 -2.678 2.865 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.523 0.125 1.859 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.416 -1.155 1.309 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.763 0.363 1.971 1.00 11.66 H new ATOM 1079 N HIS A 68 0.138 -1.268 6.492 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.294 -1.559 6.823 1.00 4.17 C ATOM 1081 C HIS A 68 -2.221 -1.107 5.734 1.00 5.32 C ATOM 1082 O HIS A 68 -1.965 -0.057 5.137 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.696 -0.966 8.250 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.726 -1.354 9.291 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.482 -0.730 9.493 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.792 -2.388 10.217 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.112 -1.410 10.466 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.424 -2.440 10.926 1.00 16.30 N ATOM 0 H HIS A 68 0.504 -0.393 6.866 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.401 -2.642 6.890 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.752 0.121 8.191 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.689 -1.321 8.526 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.833 0.091 9.000 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.637 -3.044 10.368 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.089 -1.140 10.837 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.330 -1.889 5.545 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.333 -1.475 4.616 1.00 3.97 C ATOM 1098 C LEU A 69 -5.488 -1.085 5.492 1.00 5.07 C ATOM 1099 O LEU A 69 -5.805 -1.813 6.443 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.839 -2.605 3.649 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.660 -2.151 2.440 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.442 -3.170 1.370 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -7.189 -2.057 2.734 1.00 9.96 C ATOM 0 H LEU A 69 -3.513 -2.771 6.023 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.928 -0.695 3.972 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.972 -3.156 3.285 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.442 -3.305 4.228 1.00 6.08 H new ATOM 0 HG LEU A 69 -5.336 -1.150 2.154 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.009 -2.892 0.481 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.381 -3.218 1.124 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.777 -4.145 1.723 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.713 -1.730 1.836 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -7.562 -3.036 3.036 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.362 -1.340 3.536 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.027 0.103 5.178 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.227 0.613 5.842 1.00 6.26 C ATOM 1117 C VAL A 70 -8.058 1.140 4.630 1.00 9.22 C ATOM 1118 O VAL A 70 -7.517 1.861 3.795 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.898 1.710 6.843 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.179 2.322 7.446 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.017 1.094 8.019 1.00 8.54 C ATOM 0 H VAL A 70 -5.647 0.727 4.466 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.754 -0.130 6.440 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.352 2.496 6.322 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.909 3.103 8.157 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.787 2.751 6.650 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.747 1.545 7.958 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.777 1.875 8.741 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.576 0.300 8.515 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.095 0.685 7.607 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.330 0.687 4.643 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.264 1.193 3.644 1.00 16.06 C ATOM 1133 C LEU A 71 -10.577 2.674 3.656 1.00 18.09 C ATOM 1134 O LEU A 71 -10.482 3.366 4.656 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.484 0.300 3.566 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.117 -1.126 3.104 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.176 -2.201 3.361 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.742 -1.195 1.586 1.00 19.57 C ATOM 0 H LEU A 71 -9.710 0.007 5.302 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.718 1.132 2.703 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.965 0.254 4.543 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.208 0.732 2.875 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.254 -1.348 3.732 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.814 -3.163 2.997 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.374 -2.269 4.431 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.096 -1.938 2.838 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.493 -2.222 1.319 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.588 -0.859 0.987 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.883 -0.552 1.394 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.822 3.295 2.464 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.919 4.758 2.243 1.00 25.83 C ATOM 1152 C ARG A 72 -12.195 5.215 1.655 1.00 27.74 C ATOM 1153 O ARG A 72 -12.663 4.569 0.774 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.873 5.252 1.301 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.481 6.723 1.480 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.416 7.069 0.471 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.123 8.498 0.674 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.427 9.307 -0.151 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.848 8.847 -1.226 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.226 10.612 0.182 1.00 35.02 N ATOM 0 H ARG A 72 -10.961 2.765 1.604 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.808 5.155 3.252 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.981 4.637 1.418 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.228 5.108 0.280 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.352 7.365 1.345 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.113 6.895 2.491 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.523 6.461 0.620 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.763 6.881 -0.545 1.00 34.05 H new ATOM 0 HE ARG A 72 -8.485 8.921 1.529 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.916 7.856 -1.458 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -6.327 9.478 -1.835 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -7.602 10.979 1.056 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -6.699 11.223 -0.443 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.821 6.298 2.139 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.027 6.899 1.600 1.00 30.76 C ATOM 1176 C LEU A 73 -13.742 8.350 1.286 1.00 32.18 C ATOM 1177 O LEU A 73 -12.967 9.006 1.966 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.232 6.880 2.613 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.563 7.485 2.143 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.089 6.699 0.950 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.519 7.334 3.370 1.00 29.11 C ATOM 0 H LEU A 73 -12.474 6.796 2.959 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.304 6.318 0.721 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.415 5.844 2.898 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -14.922 7.409 3.514 1.00 30.53 H new ATOM 0 HG LEU A 73 -16.470 8.524 1.826 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.034 7.130 0.618 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.364 6.743 0.137 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.246 5.660 1.240 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -18.498 7.743 3.121 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.620 6.279 3.625 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -17.106 7.875 4.222 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.285 8.874 0.161 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.281 10.271 -0.290 1.00 35.33 C ATOM 1195 C ARG A 74 -14.297 11.416 0.680 1.00 36.22 C ATOM 1196 O ARG A 74 -15.091 11.429 1.599 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.544 10.651 -1.230 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.850 9.677 -2.362 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.988 9.896 -3.598 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.318 8.764 -4.606 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.191 8.889 -5.943 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.436 9.788 -6.547 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.659 7.975 -6.778 1.00 41.93 N ATOM 0 H ARG A 74 -14.775 8.275 -0.503 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.296 10.214 -0.753 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.429 10.734 -0.599 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -15.367 11.636 -1.662 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.706 8.658 -2.003 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.900 9.772 -2.639 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.191 10.872 -4.038 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.930 9.879 -3.335 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.650 7.873 -4.236 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.895 10.453 -5.995 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -14.394 9.817 -7.566 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.132 7.147 -6.415 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -15.547 8.099 -7.784 1.00 41.93 H new ATOM 1217 N GLY A 75 -13.347 12.394 0.551 1.00 36.31 N ATOM 1218 CA GLY A 75 -13.319 13.482 1.561 1.00 36.07 C ATOM 1219 C GLY A 75 -12.265 13.338 2.645 1.00 36.16 C ATOM 1220 O GLY A 75 -12.064 14.204 3.513 1.00 36.26 O ATOM 0 H GLY A 75 -12.644 12.448 -0.186 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -13.159 14.429 1.046 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -14.299 13.539 2.036 1.00 36.07 H new ATOM 1224 N GLY A 76 -11.441 12.180 2.552 1.00 36.05 N ATOM 1225 CA GLY A 76 -10.303 11.879 3.454 1.00 36.19 C ATOM 1226 C GLY A 76 -9.276 11.149 2.687 1.00 36.20 C ATOM 1227 O GLY A 76 -8.241 11.719 2.300 1.00 0.00 O ATOM 1228 OXT GLY A 76 -9.449 9.897 2.516 1.00 0.00 O ATOM 0 H GLY A 76 -11.584 11.464 1.840 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -9.888 12.801 3.860 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -10.639 11.281 4.301 1.00 36.19 H new TER 1232 GLY A 76