USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot 137:sc= 1.19 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.925 K(o=2.1,f=-4.9!) USER MOD Set 2.1: A 6 LYS NZ :NH3+ 167:sc= 1.02 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 130:sc= 0.877 USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.129 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 154:sc= 1.3 (180deg=1.09) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 11 LYS NZ :NH3+ 143:sc= 1.2 (180deg=-0.435!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.104 USER MOD Single : A 27 LYS NZ :NH3+ -149:sc= 1.24 (180deg=-0.123) USER MOD Single : A 29 LYS NZ :NH3+ 176:sc= 1.09 (180deg=1.09) USER MOD Single : A 31 GLN : amide:sc= -0.129 X(o=-0.13,f=-0.019) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.452 K(o=-0.45,f=-2.1!) USER MOD Single : A 41 GLN : amide:sc= 0.0345 K(o=0.034,f=-4.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.887 K(o=0.89,f=-4.9!) USER MOD Single : A 55 THR OG1 : rot -54:sc= 1.24 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.723 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 63 LYS NZ :NH3+ 166:sc= -0.0274 (180deg=-0.423) USER MOD Single : A 65 SER OG : rot -160:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.319 -4.437 -3.461 1.00 0.78 N ATOM 2 CA MET A 1 12.929 -5.035 -2.164 1.00 0.70 C ATOM 3 C MET A 1 11.496 -5.439 -2.102 1.00 0.62 C ATOM 4 O MET A 1 10.663 -4.962 -2.872 1.00 0.68 O ATOM 5 CB MET A 1 13.196 -4.055 -1.010 1.00 0.75 C ATOM 6 CG MET A 1 12.256 -2.849 -0.951 1.00 0.79 C ATOM 7 SD MET A 1 12.992 -1.681 0.233 1.00 1.10 S ATOM 8 CE MET A 1 11.591 -0.526 0.221 1.00 0.84 C ATOM 0 H1 MET A 1 14.130 -3.801 -3.320 1.00 0.78 H new ATOM 0 H2 MET A 1 13.582 -5.192 -4.126 1.00 0.78 H new ATOM 0 H3 MET A 1 12.519 -3.897 -3.849 1.00 0.78 H new ATOM 0 HA MET A 1 13.540 -5.932 -2.066 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.123 -4.599 -0.068 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.221 -3.693 -1.091 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.151 -2.390 -1.934 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.258 -3.150 -0.631 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.801 0.308 0.891 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.439 -0.149 -0.790 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.691 -1.042 0.555 1.00 0.84 H new ATOM 20 N GLN A 2 11.140 -6.257 -1.096 1.00 0.59 N ATOM 21 CA GLN A 2 9.876 -6.871 -0.830 1.00 0.56 C ATOM 22 C GLN A 2 9.151 -6.227 0.301 1.00 0.50 C ATOM 23 O GLN A 2 9.612 -6.208 1.440 1.00 0.60 O ATOM 24 CB GLN A 2 10.033 -8.358 -0.471 1.00 0.71 C ATOM 25 CG GLN A 2 10.839 -9.230 -1.435 1.00 1.15 C ATOM 26 CD GLN A 2 10.689 -10.638 -0.877 1.00 1.30 C ATOM 27 OE1 GLN A 2 10.085 -10.975 0.140 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.338 -11.612 -1.571 1.00 1.72 N ATOM 0 H GLN A 2 11.824 -6.517 -0.385 1.00 0.59 H new ATOM 0 HA GLN A 2 9.306 -6.751 -1.751 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.500 -8.420 0.512 1.00 0.71 H new ATOM 0 HB3 GLN A 2 9.037 -8.790 -0.378 1.00 0.71 H new ATOM 0 HG2 GLN A 2 10.453 -9.161 -2.452 1.00 1.15 H new ATOM 0 HG3 GLN A 2 11.885 -8.924 -1.469 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.852 -11.377 -2.420 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.311 -12.577 -1.242 1.00 1.72 H new ATOM 37 N ILE A 3 7.908 -5.779 0.046 1.00 0.44 N ATOM 38 CA ILE A 3 6.947 -5.211 0.941 1.00 0.42 C ATOM 39 C ILE A 3 5.669 -5.978 0.896 1.00 0.40 C ATOM 40 O ILE A 3 5.383 -6.767 -0.003 1.00 0.50 O ATOM 41 CB ILE A 3 6.707 -3.746 0.731 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.113 -3.481 -0.663 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.979 -2.966 1.106 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.371 -2.147 -0.723 1.00 0.72 C ATOM 0 H ILE A 3 7.536 -5.822 -0.903 1.00 0.44 H new ATOM 0 HA ILE A 3 7.380 -5.293 1.938 1.00 0.42 H new ATOM 0 HB ILE A 3 5.937 -3.364 1.401 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.912 -3.486 -1.405 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.430 -4.288 -0.926 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.810 -1.900 0.955 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.224 -3.150 2.152 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.806 -3.295 0.477 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.968 -2.000 -1.725 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.555 -2.152 -0.000 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.060 -1.336 -0.487 1.00 0.72 H new ATOM 56 N PHE A 4 4.957 -5.850 2.029 1.00 0.37 N ATOM 57 CA PHE A 4 3.805 -6.674 2.219 1.00 0.38 C ATOM 58 C PHE A 4 2.547 -5.876 2.252 1.00 0.39 C ATOM 59 O PHE A 4 2.502 -4.838 2.909 1.00 0.60 O ATOM 60 CB PHE A 4 3.968 -7.524 3.491 1.00 0.45 C ATOM 61 CG PHE A 4 5.220 -8.314 3.318 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.511 -9.170 2.283 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.136 -8.332 4.343 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.643 -9.948 2.218 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.212 -9.185 4.412 1.00 1.40 C ATOM 66 CZ PHE A 4 7.465 -9.980 3.319 1.00 0.85 C ATOM 0 H PHE A 4 5.167 -5.202 2.788 1.00 0.37 H new ATOM 0 HA PHE A 4 3.724 -7.343 1.363 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.029 -6.890 4.375 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.110 -8.182 3.629 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.805 -9.236 1.468 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.001 -7.627 5.150 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.879 -10.516 1.330 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.836 -9.229 5.293 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.321 -10.638 3.326 1.00 0.85 H new ATOM 76 N VAL A 5 1.507 -6.301 1.512 1.00 0.35 N ATOM 77 CA VAL A 5 0.230 -5.660 1.459 1.00 0.35 C ATOM 78 C VAL A 5 -0.675 -6.651 2.106 1.00 0.35 C ATOM 79 O VAL A 5 -1.055 -7.659 1.512 1.00 0.46 O ATOM 80 CB VAL A 5 -0.049 -5.247 0.044 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.408 -4.526 0.023 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.986 -4.194 -0.388 1.00 0.56 C ATOM 0 H VAL A 5 1.560 -7.132 0.922 1.00 0.35 H new ATOM 0 HA VAL A 5 0.118 -4.715 1.991 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.024 -6.123 -0.604 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.638 -4.213 -0.995 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.185 -5.203 0.379 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.365 -3.650 0.671 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.788 -3.890 -1.416 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.917 -3.326 0.267 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.987 -4.619 -0.322 1.00 0.56 H new ATOM 92 N LYS A 6 -0.977 -6.495 3.407 1.00 0.36 N ATOM 93 CA LYS A 6 -1.928 -7.343 4.055 1.00 0.39 C ATOM 94 C LYS A 6 -3.314 -6.799 3.986 1.00 0.46 C ATOM 95 O LYS A 6 -3.495 -5.598 4.180 1.00 0.53 O ATOM 96 CB LYS A 6 -1.576 -7.599 5.529 1.00 0.54 C ATOM 97 CG LYS A 6 -0.898 -8.960 5.702 1.00 1.22 C ATOM 98 CD LYS A 6 -0.573 -9.297 7.158 1.00 1.37 C ATOM 99 CE LYS A 6 -0.182 -10.734 7.512 1.00 1.93 C ATOM 100 NZ LYS A 6 0.950 -11.311 6.754 1.00 2.09 N ATOM 0 H LYS A 6 -0.564 -5.783 4.009 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.886 -8.285 3.508 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.916 -6.811 5.891 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.481 -7.560 6.135 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -1.547 -9.735 5.294 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.023 -8.975 5.119 1.00 1.22 H new ATOM 0 HD2 LYS A 6 0.242 -8.646 7.474 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.443 -9.034 7.760 1.00 1.37 H new ATOM 0 HE2 LYS A 6 0.063 -10.770 8.573 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -1.053 -11.372 7.364 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 1.267 -12.187 7.217 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 0.645 -11.523 5.783 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 1.735 -10.629 6.729 1.00 2.09 H new ATOM 114 N THR A 7 -4.355 -7.627 3.788 1.00 0.58 N ATOM 115 CA THR A 7 -5.710 -7.171 3.778 1.00 0.78 C ATOM 116 C THR A 7 -6.414 -7.606 5.018 1.00 0.94 C ATOM 117 O THR A 7 -5.892 -8.381 5.818 1.00 0.99 O ATOM 118 CB THR A 7 -6.445 -7.668 2.569 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.664 -9.067 2.471 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.685 -7.294 1.284 1.00 0.92 C ATOM 0 H THR A 7 -4.254 -8.630 3.632 1.00 0.58 H new ATOM 0 HA THR A 7 -5.693 -6.082 3.740 1.00 0.78 H new ATOM 0 HB THR A 7 -7.416 -7.187 2.683 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.152 -9.265 1.644 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.233 -7.663 0.417 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.591 -6.210 1.220 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.692 -7.744 1.304 1.00 0.92 H new ATOM 128 N LEU A 8 -7.592 -7.062 5.374 1.00 1.17 N ATOM 129 CA LEU A 8 -8.519 -7.276 6.442 1.00 1.39 C ATOM 130 C LEU A 8 -8.990 -8.672 6.658 1.00 1.44 C ATOM 131 O LEU A 8 -9.079 -9.198 7.767 1.00 1.60 O ATOM 132 CB LEU A 8 -9.753 -6.378 6.260 1.00 1.66 C ATOM 133 CG LEU A 8 -10.970 -6.595 7.175 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.570 -6.375 8.643 1.00 2.53 C ATOM 135 CD2 LEU A 8 -11.999 -5.502 6.839 1.00 2.43 C ATOM 0 H LEU A 8 -7.959 -6.318 4.780 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.938 -7.025 7.330 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.429 -5.344 6.381 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.091 -6.487 5.230 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.358 -7.603 7.032 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.438 -6.531 9.284 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.786 -7.081 8.916 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.202 -5.357 8.771 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.879 -5.624 7.470 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.559 -4.521 7.016 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.290 -5.585 5.792 1.00 2.43 H new ATOM 147 N THR A 9 -9.181 -9.450 5.578 1.00 1.41 N ATOM 148 CA THR A 9 -9.657 -10.798 5.611 1.00 1.51 C ATOM 149 C THR A 9 -8.529 -11.765 5.721 1.00 1.37 C ATOM 150 O THR A 9 -8.683 -12.898 6.173 1.00 1.62 O ATOM 151 CB THR A 9 -10.546 -11.095 4.440 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.919 -10.826 3.196 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.813 -10.222 4.462 1.00 2.08 C ATOM 0 H THR A 9 -8.993 -9.121 4.631 1.00 1.41 H new ATOM 0 HA THR A 9 -10.267 -10.915 6.507 1.00 1.51 H new ATOM 0 HB THR A 9 -10.781 -12.156 4.531 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.537 -11.037 2.466 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.435 -10.462 3.600 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.372 -10.415 5.378 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.531 -9.170 4.424 1.00 2.08 H new ATOM 161 N GLY A 10 -7.292 -11.366 5.376 1.00 1.18 N ATOM 162 CA GLY A 10 -6.198 -12.230 5.694 1.00 1.22 C ATOM 163 C GLY A 10 -5.280 -12.513 4.555 1.00 0.99 C ATOM 164 O GLY A 10 -4.499 -13.461 4.631 1.00 1.31 O ATOM 0 H GLY A 10 -7.055 -10.494 4.903 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.623 -11.783 6.505 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.594 -13.174 6.067 1.00 1.22 H new ATOM 168 N LYS A 11 -5.367 -11.783 3.429 1.00 0.73 N ATOM 169 CA LYS A 11 -4.536 -12.089 2.305 1.00 0.60 C ATOM 170 C LYS A 11 -3.300 -11.257 2.330 1.00 0.51 C ATOM 171 O LYS A 11 -3.340 -10.062 2.615 1.00 0.63 O ATOM 172 CB LYS A 11 -5.320 -12.075 0.982 1.00 0.75 C ATOM 173 CG LYS A 11 -4.713 -12.848 -0.189 1.00 0.87 C ATOM 174 CD LYS A 11 -5.635 -12.702 -1.402 1.00 1.04 C ATOM 175 CE LYS A 11 -5.501 -11.443 -2.260 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.446 -11.513 -3.397 1.00 1.40 N ATOM 0 H LYS A 11 -6.000 -10.995 3.296 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.191 -13.120 2.382 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.316 -12.475 1.173 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.447 -11.037 0.674 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.719 -12.464 -0.421 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.596 -13.900 0.072 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.475 -13.565 -2.048 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.664 -12.756 -1.047 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -5.706 -10.557 -1.658 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.479 -11.349 -2.629 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.829 -10.565 -3.589 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.949 -11.863 -4.241 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -7.225 -12.160 -3.161 1.00 1.40 H new ATOM 190 N THR A 12 -2.074 -11.757 2.088 1.00 0.49 N ATOM 191 CA THR A 12 -0.873 -10.981 2.073 1.00 0.48 C ATOM 192 C THR A 12 -0.312 -11.004 0.692 1.00 0.52 C ATOM 193 O THR A 12 0.189 -12.035 0.245 1.00 0.72 O ATOM 194 CB THR A 12 0.213 -11.544 2.940 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.314 -11.780 4.237 1.00 0.77 O ATOM 196 CG2 THR A 12 1.429 -10.621 3.129 1.00 0.78 C ATOM 0 H THR A 12 -1.914 -12.746 1.894 1.00 0.49 H new ATOM 0 HA THR A 12 -1.150 -9.990 2.432 1.00 0.48 H new ATOM 0 HB THR A 12 0.553 -12.445 2.430 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.092 -12.692 4.519 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.162 -11.111 3.770 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.879 -10.409 2.159 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.109 -9.688 3.592 1.00 0.78 H new ATOM 204 N ILE A 13 -0.404 -9.854 0.002 1.00 0.48 N ATOM 205 CA ILE A 13 0.134 -9.571 -1.293 1.00 0.55 C ATOM 206 C ILE A 13 1.575 -9.222 -1.143 1.00 0.51 C ATOM 207 O ILE A 13 1.967 -8.396 -0.321 1.00 0.56 O ATOM 208 CB ILE A 13 -0.520 -8.538 -2.161 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.027 -8.303 -1.962 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.248 -8.851 -3.642 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.535 -7.071 -2.709 1.00 1.55 C ATOM 0 H ILE A 13 -0.900 -9.050 0.387 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.063 -10.495 -1.837 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.057 -7.605 -1.840 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.576 -9.181 -2.302 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.236 -8.190 -0.898 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.726 -8.097 -4.267 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.827 -8.845 -3.824 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.652 -9.834 -3.886 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.604 -6.954 -2.533 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.009 -6.186 -2.351 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.355 -7.193 -3.777 1.00 1.55 H new ATOM 223 N THR A 14 2.492 -9.923 -1.834 1.00 0.55 N ATOM 224 CA THR A 14 3.900 -9.682 -1.775 1.00 0.54 C ATOM 225 C THR A 14 4.300 -8.914 -2.988 1.00 0.55 C ATOM 226 O THR A 14 4.379 -9.479 -4.077 1.00 0.72 O ATOM 227 CB THR A 14 4.755 -10.913 -1.714 1.00 0.67 C ATOM 228 OG1 THR A 14 4.442 -11.777 -0.632 1.00 1.08 O ATOM 229 CG2 THR A 14 6.200 -10.444 -1.472 1.00 1.03 C ATOM 0 H THR A 14 2.242 -10.689 -2.459 1.00 0.55 H new ATOM 0 HA THR A 14 4.067 -9.140 -0.844 1.00 0.54 H new ATOM 0 HB THR A 14 4.598 -11.460 -2.644 1.00 0.67 H new ATOM 0 HG1 THR A 14 5.035 -12.557 -0.654 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.860 -11.310 -1.420 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.514 -9.797 -2.291 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.251 -9.892 -0.533 1.00 1.03 H new ATOM 237 N LEU A 15 4.410 -7.590 -2.780 1.00 0.50 N ATOM 238 CA LEU A 15 4.807 -6.746 -3.864 1.00 0.55 C ATOM 239 C LEU A 15 6.257 -6.432 -3.723 1.00 0.52 C ATOM 240 O LEU A 15 6.886 -6.222 -2.687 1.00 0.58 O ATOM 241 CB LEU A 15 4.134 -5.376 -4.047 1.00 0.69 C ATOM 242 CG LEU A 15 2.600 -5.415 -3.949 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.053 -3.979 -3.889 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.862 -6.171 -5.068 1.00 1.55 C ATOM 0 H LEU A 15 4.231 -7.116 -1.895 1.00 0.50 H new ATOM 0 HA LEU A 15 4.505 -7.345 -4.723 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.519 -4.690 -3.292 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.416 -4.971 -5.019 1.00 0.69 H new ATOM 0 HG LEU A 15 2.403 -5.981 -3.039 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.966 -4.006 -3.820 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.460 -3.471 -3.015 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.345 -3.440 -4.790 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.788 -6.128 -4.889 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.088 -5.709 -6.029 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.187 -7.211 -5.080 1.00 1.55 H new ATOM 256 N GLU A 16 7.003 -6.417 -4.842 1.00 0.59 N ATOM 257 CA GLU A 16 8.366 -5.983 -4.881 1.00 0.63 C ATOM 258 C GLU A 16 8.380 -4.558 -5.314 1.00 0.65 C ATOM 259 O GLU A 16 7.787 -4.276 -6.354 1.00 0.81 O ATOM 260 CB GLU A 16 9.048 -6.931 -5.881 1.00 0.76 C ATOM 261 CG GLU A 16 9.073 -8.439 -5.626 1.00 1.41 C ATOM 262 CD GLU A 16 10.136 -9.151 -6.450 1.00 1.52 C ATOM 263 OE1 GLU A 16 9.920 -9.289 -7.685 1.00 1.92 O ATOM 264 OE2 GLU A 16 11.147 -9.629 -5.872 1.00 1.95 O ATOM 0 H GLU A 16 6.646 -6.717 -5.750 1.00 0.59 H new ATOM 0 HA GLU A 16 8.888 -6.022 -3.925 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.571 -6.776 -6.849 1.00 0.76 H new ATOM 0 HB3 GLU A 16 10.083 -6.604 -5.980 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.255 -8.622 -4.567 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.095 -8.860 -5.859 1.00 1.41 H new ATOM 271 N VAL A 17 9.107 -3.651 -4.638 1.00 0.61 N ATOM 272 CA VAL A 17 9.238 -2.259 -4.939 1.00 0.63 C ATOM 273 C VAL A 17 10.662 -1.845 -4.798 1.00 0.65 C ATOM 274 O VAL A 17 11.464 -2.590 -4.236 1.00 0.76 O ATOM 275 CB VAL A 17 8.438 -1.467 -3.947 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.942 -1.799 -4.089 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.911 -1.776 -2.517 1.00 0.92 C ATOM 0 H VAL A 17 9.647 -3.914 -3.814 1.00 0.61 H new ATOM 0 HA VAL A 17 8.889 -2.083 -5.957 1.00 0.63 H new ATOM 0 HB VAL A 17 8.586 -0.405 -4.146 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.370 -1.219 -3.365 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.608 -1.551 -5.097 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.786 -2.862 -3.906 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.323 -1.195 -1.806 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.782 -2.839 -2.313 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.964 -1.513 -2.417 1.00 0.92 H new ATOM 287 N GLU A 18 11.076 -0.648 -5.250 1.00 0.68 N ATOM 288 CA GLU A 18 12.325 -0.041 -4.911 1.00 0.74 C ATOM 289 C GLU A 18 12.002 1.048 -3.947 1.00 0.71 C ATOM 290 O GLU A 18 10.824 1.396 -3.874 1.00 0.74 O ATOM 291 CB GLU A 18 13.040 0.549 -6.139 1.00 0.88 C ATOM 292 CG GLU A 18 13.185 -0.334 -7.379 1.00 1.16 C ATOM 293 CD GLU A 18 13.934 0.332 -8.526 1.00 1.71 C ATOM 294 OE1 GLU A 18 13.493 1.296 -9.208 1.00 2.33 O ATOM 295 OE2 GLU A 18 15.048 -0.217 -8.733 1.00 2.35 O ATOM 0 H GLU A 18 10.514 -0.077 -5.881 1.00 0.68 H new ATOM 0 HA GLU A 18 13.001 -0.786 -4.492 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.507 1.453 -6.433 1.00 0.88 H new ATOM 0 HB3 GLU A 18 14.039 0.855 -5.829 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.706 -1.251 -7.102 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.193 -0.623 -7.725 1.00 1.16 H new ATOM 302 N PRO A 19 12.778 1.658 -3.101 1.00 0.74 N ATOM 303 CA PRO A 19 12.259 2.516 -2.076 1.00 0.74 C ATOM 304 C PRO A 19 11.911 3.867 -2.601 1.00 0.70 C ATOM 305 O PRO A 19 11.158 4.621 -1.989 1.00 0.74 O ATOM 306 CB PRO A 19 13.407 2.661 -1.079 1.00 0.86 C ATOM 307 CG PRO A 19 14.671 2.206 -1.826 1.00 0.95 C ATOM 308 CD PRO A 19 14.129 1.184 -2.839 1.00 0.82 C ATOM 0 HA PRO A 19 11.348 2.099 -1.647 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.503 3.693 -0.741 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.235 2.050 -0.193 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.168 3.040 -2.322 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.399 1.757 -1.150 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.730 1.160 -3.748 1.00 0.82 H new ATOM 0 HD3 PRO A 19 14.129 0.174 -2.430 1.00 0.82 H new ATOM 316 N SER A 20 12.396 4.265 -3.791 1.00 0.70 N ATOM 317 CA SER A 20 12.084 5.460 -4.513 1.00 0.74 C ATOM 318 C SER A 20 10.876 5.408 -5.384 1.00 0.71 C ATOM 319 O SER A 20 10.590 6.448 -5.975 1.00 0.80 O ATOM 320 CB SER A 20 13.301 5.694 -5.422 1.00 0.89 C ATOM 321 OG SER A 20 13.714 4.525 -6.114 1.00 1.45 O ATOM 0 H SER A 20 13.073 3.692 -4.295 1.00 0.70 H new ATOM 0 HA SER A 20 11.867 6.240 -3.783 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.061 6.472 -6.147 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.131 6.064 -4.820 1.00 0.89 H new ATOM 0 HG SER A 20 14.489 4.734 -6.676 1.00 1.45 H new ATOM 327 N ASP A 21 10.140 4.282 -5.386 1.00 0.70 N ATOM 328 CA ASP A 21 8.887 4.120 -6.055 1.00 0.73 C ATOM 329 C ASP A 21 7.831 4.902 -5.354 1.00 0.64 C ATOM 330 O ASP A 21 7.823 5.020 -4.129 1.00 0.66 O ATOM 331 CB ASP A 21 8.427 2.658 -6.176 1.00 0.87 C ATOM 332 CG ASP A 21 9.381 1.924 -7.107 1.00 1.05 C ATOM 333 OD1 ASP A 21 10.036 2.538 -7.991 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.361 0.672 -6.972 1.00 1.69 O ATOM 0 H ASP A 21 10.436 3.439 -4.894 1.00 0.70 H new ATOM 0 HA ASP A 21 9.042 4.489 -7.069 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.415 2.183 -5.195 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.410 2.612 -6.564 1.00 0.87 H new ATOM 339 N THR A 22 6.920 5.558 -6.096 1.00 0.63 N ATOM 340 CA THR A 22 5.897 6.351 -5.486 1.00 0.58 C ATOM 341 C THR A 22 4.736 5.502 -5.097 1.00 0.53 C ATOM 342 O THR A 22 4.453 4.458 -5.682 1.00 0.58 O ATOM 343 CB THR A 22 5.520 7.689 -6.049 1.00 0.63 C ATOM 344 OG1 THR A 22 4.897 7.559 -7.318 1.00 0.70 O ATOM 345 CG2 THR A 22 6.702 8.667 -6.160 1.00 0.75 C ATOM 0 H THR A 22 6.892 5.540 -7.115 1.00 0.63 H new ATOM 0 HA THR A 22 6.412 6.730 -4.603 1.00 0.58 H new ATOM 0 HB THR A 22 4.815 8.111 -5.333 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.120 8.155 -7.364 1.00 0.70 H new ATOM 0 HG21 THR A 22 6.354 9.613 -6.575 1.00 0.75 H new ATOM 0 HG22 THR A 22 7.126 8.839 -5.171 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.465 8.243 -6.813 1.00 0.75 H new ATOM 353 N ILE A 23 3.905 6.032 -4.182 1.00 0.51 N ATOM 354 CA ILE A 23 2.634 5.512 -3.787 1.00 0.48 C ATOM 355 C ILE A 23 1.684 5.247 -4.904 1.00 0.48 C ATOM 356 O ILE A 23 1.085 4.172 -4.913 1.00 0.51 O ATOM 357 CB ILE A 23 2.046 6.414 -2.744 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.018 6.790 -1.613 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.665 6.044 -2.175 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.542 5.677 -0.707 1.00 0.73 C ATOM 0 H ILE A 23 4.141 6.889 -3.682 1.00 0.51 H new ATOM 0 HA ILE A 23 2.811 4.520 -3.371 1.00 0.48 H new ATOM 0 HB ILE A 23 1.858 7.300 -3.351 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.879 7.283 -2.065 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.523 7.527 -0.981 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.367 6.784 -1.432 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.068 6.024 -2.982 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.716 5.061 -1.707 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.215 6.101 0.039 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.705 5.191 -0.206 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.081 4.943 -1.306 1.00 0.73 H new ATOM 372 N GLU A 24 1.763 5.961 -6.042 1.00 0.50 N ATOM 373 CA GLU A 24 1.127 5.702 -7.297 1.00 0.53 C ATOM 374 C GLU A 24 1.428 4.378 -7.913 1.00 0.50 C ATOM 375 O GLU A 24 0.568 3.612 -8.345 1.00 0.55 O ATOM 376 CB GLU A 24 1.426 6.710 -8.419 1.00 0.64 C ATOM 377 CG GLU A 24 0.697 8.052 -8.325 1.00 0.95 C ATOM 378 CD GLU A 24 1.330 8.978 -7.297 1.00 1.05 C ATOM 379 OE1 GLU A 24 2.585 9.087 -7.326 1.00 1.62 O ATOM 380 OE2 GLU A 24 0.612 9.617 -6.482 1.00 1.56 O ATOM 0 H GLU A 24 2.332 6.807 -6.084 1.00 0.50 H new ATOM 0 HA GLU A 24 0.089 5.765 -6.969 1.00 0.53 H new ATOM 0 HB2 GLU A 24 2.499 6.902 -8.432 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.173 6.247 -9.373 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.704 8.537 -9.301 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.347 7.879 -8.062 1.00 0.95 H new ATOM 387 N ASN A 25 2.739 4.090 -7.854 1.00 0.51 N ATOM 388 CA ASN A 25 3.308 2.872 -8.342 1.00 0.52 C ATOM 389 C ASN A 25 2.889 1.634 -7.627 1.00 0.47 C ATOM 390 O ASN A 25 2.648 0.547 -8.151 1.00 0.53 O ATOM 391 CB ASN A 25 4.836 2.873 -8.518 1.00 0.64 C ATOM 392 CG ASN A 25 5.362 4.133 -9.190 1.00 1.23 C ATOM 393 OD1 ASN A 25 6.251 4.784 -8.644 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.063 4.334 -10.502 1.00 1.57 N ATOM 0 H ASN A 25 3.428 4.726 -7.453 1.00 0.51 H new ATOM 0 HA ASN A 25 2.865 2.842 -9.338 1.00 0.52 H new ATOM 0 HB2 ASN A 25 5.308 2.766 -7.541 1.00 0.64 H new ATOM 0 HB3 ASN A 25 5.128 2.005 -9.109 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.578 5.030 -11.042 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.324 3.789 -10.946 1.00 1.57 H new ATOM 401 N VAL A 26 2.755 1.829 -6.303 1.00 0.45 N ATOM 402 CA VAL A 26 2.315 0.828 -5.381 1.00 0.44 C ATOM 403 C VAL A 26 0.865 0.497 -5.453 1.00 0.40 C ATOM 404 O VAL A 26 0.463 -0.653 -5.617 1.00 0.44 O ATOM 405 CB VAL A 26 2.638 1.135 -3.949 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.321 -0.074 -3.053 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.127 1.424 -3.692 1.00 0.62 C ATOM 0 H VAL A 26 2.962 2.722 -5.856 1.00 0.45 H new ATOM 0 HA VAL A 26 2.887 -0.038 -5.713 1.00 0.44 H new ATOM 0 HB VAL A 26 2.038 2.017 -3.724 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.562 0.167 -2.018 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.261 -0.317 -3.132 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.915 -0.930 -3.373 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.279 1.637 -2.634 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.721 0.555 -3.976 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.438 2.285 -4.283 1.00 0.62 H new ATOM 417 N LYS A 27 0.009 1.534 -5.476 1.00 0.40 N ATOM 418 CA LYS A 27 -1.380 1.363 -5.770 1.00 0.41 C ATOM 419 C LYS A 27 -1.668 0.908 -7.159 1.00 0.38 C ATOM 420 O LYS A 27 -2.783 0.447 -7.399 1.00 0.42 O ATOM 421 CB LYS A 27 -2.172 2.659 -5.524 1.00 0.51 C ATOM 422 CG LYS A 27 -2.214 3.048 -4.045 1.00 0.76 C ATOM 423 CD LYS A 27 -3.023 4.343 -3.937 1.00 0.82 C ATOM 424 CE LYS A 27 -2.954 4.894 -2.511 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.122 5.791 -2.367 1.00 1.11 N ATOM 0 H LYS A 27 0.282 2.499 -5.289 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.697 0.574 -5.088 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.723 3.470 -6.097 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.190 2.534 -5.893 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.674 2.257 -3.453 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.206 3.191 -3.657 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.636 5.082 -4.639 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.061 4.156 -4.212 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.988 4.088 -1.778 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.023 5.436 -2.346 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.890 6.560 -1.706 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.367 6.194 -3.294 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.931 5.251 -2.000 1.00 1.11 H new ATOM 439 N ALA A 28 -0.725 1.019 -8.111 1.00 0.39 N ATOM 440 CA ALA A 28 -0.946 0.620 -9.466 1.00 0.39 C ATOM 441 C ALA A 28 -0.688 -0.844 -9.568 1.00 0.36 C ATOM 442 O ALA A 28 -1.490 -1.548 -10.180 1.00 0.42 O ATOM 443 CB ALA A 28 -0.078 1.414 -10.456 1.00 0.51 C ATOM 0 H ALA A 28 0.208 1.393 -7.937 1.00 0.39 H new ATOM 0 HA ALA A 28 -1.979 0.837 -9.739 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.282 1.075 -11.472 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.311 2.476 -10.374 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.975 1.255 -10.225 1.00 0.51 H new ATOM 449 N LYS A 29 0.366 -1.363 -8.912 1.00 0.39 N ATOM 450 CA LYS A 29 0.562 -2.775 -8.796 1.00 0.43 C ATOM 451 C LYS A 29 -0.525 -3.535 -8.118 1.00 0.44 C ATOM 452 O LYS A 29 -0.887 -4.637 -8.527 1.00 0.54 O ATOM 453 CB LYS A 29 1.876 -3.146 -8.088 1.00 0.54 C ATOM 454 CG LYS A 29 3.091 -2.645 -8.871 1.00 0.65 C ATOM 455 CD LYS A 29 4.461 -2.847 -8.221 1.00 1.08 C ATOM 456 CE LYS A 29 5.687 -2.750 -9.131 1.00 1.24 C ATOM 457 NZ LYS A 29 6.950 -2.515 -8.398 1.00 1.44 N ATOM 0 H LYS A 29 1.086 -0.800 -8.459 1.00 0.39 H new ATOM 0 HA LYS A 29 0.578 -3.071 -9.845 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.885 -2.718 -7.086 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.936 -4.228 -7.973 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.099 -3.142 -9.841 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.958 -1.580 -9.060 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.570 -2.109 -7.427 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.469 -3.829 -7.747 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.776 -3.672 -9.706 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.536 -1.941 -9.846 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 7.747 -2.527 -9.066 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.910 -1.590 -7.925 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 7.083 -3.262 -7.687 1.00 1.44 H new ATOM 471 N ILE A 30 -1.207 -2.901 -7.147 1.00 0.41 N ATOM 472 CA ILE A 30 -2.388 -3.478 -6.584 1.00 0.44 C ATOM 473 C ILE A 30 -3.534 -3.598 -7.529 1.00 0.45 C ATOM 474 O ILE A 30 -4.149 -4.647 -7.720 1.00 0.56 O ATOM 475 CB ILE A 30 -2.768 -2.732 -5.340 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.658 -3.026 -4.317 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.148 -3.239 -4.889 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.653 -2.186 -3.039 1.00 1.32 C ATOM 0 H ILE A 30 -0.944 -1.997 -6.755 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.141 -4.510 -6.335 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.850 -1.654 -5.476 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.729 -4.076 -4.032 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.696 -2.894 -4.813 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.451 -2.713 -3.984 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.878 -3.056 -5.677 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.094 -4.309 -4.686 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.822 -2.493 -2.405 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.543 -1.133 -3.296 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.591 -2.332 -2.504 1.00 1.32 H new ATOM 490 N GLN A 31 -3.830 -2.479 -8.212 1.00 0.41 N ATOM 491 CA GLN A 31 -4.867 -2.419 -9.197 1.00 0.48 C ATOM 492 C GLN A 31 -4.670 -3.365 -10.331 1.00 0.52 C ATOM 493 O GLN A 31 -5.608 -4.025 -10.773 1.00 0.66 O ATOM 494 CB GLN A 31 -4.934 -1.004 -9.792 1.00 0.52 C ATOM 495 CG GLN A 31 -6.202 -0.760 -10.614 1.00 0.70 C ATOM 496 CD GLN A 31 -6.426 0.680 -11.052 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.568 1.131 -11.126 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.332 1.440 -11.329 1.00 1.43 N ATOM 0 H GLN A 31 -3.339 -1.595 -8.078 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.785 -2.694 -8.677 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.885 -0.274 -8.984 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.061 -0.840 -10.424 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.167 -1.391 -11.502 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.063 -1.082 -10.028 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.398 1.035 -11.258 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.445 2.415 -11.608 1.00 1.43 H new ATOM 507 N ASP A 32 -3.445 -3.612 -10.828 1.00 0.50 N ATOM 508 CA ASP A 32 -3.175 -4.561 -11.862 1.00 0.60 C ATOM 509 C ASP A 32 -3.593 -5.951 -11.523 1.00 0.65 C ATOM 510 O ASP A 32 -4.122 -6.681 -12.360 1.00 0.81 O ATOM 511 CB ASP A 32 -1.646 -4.543 -12.028 1.00 0.67 C ATOM 512 CG ASP A 32 -1.272 -5.174 -13.362 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.352 -4.407 -14.359 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.721 -6.306 -13.415 1.00 1.51 O ATOM 0 H ASP A 32 -2.609 -3.131 -10.496 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.733 -4.288 -12.758 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.277 -3.518 -11.982 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.174 -5.089 -11.211 1.00 0.67 H new ATOM 519 N LYS A 33 -3.400 -6.325 -10.245 1.00 0.62 N ATOM 520 CA LYS A 33 -3.705 -7.648 -9.795 1.00 0.73 C ATOM 521 C LYS A 33 -5.078 -7.807 -9.240 1.00 0.69 C ATOM 522 O LYS A 33 -5.919 -8.587 -9.685 1.00 0.83 O ATOM 523 CB LYS A 33 -2.775 -7.938 -8.606 1.00 0.85 C ATOM 524 CG LYS A 33 -1.332 -8.035 -9.105 1.00 1.31 C ATOM 525 CD LYS A 33 -0.368 -8.421 -7.981 1.00 1.71 C ATOM 526 CE LYS A 33 1.137 -8.214 -8.163 1.00 2.26 C ATOM 527 NZ LYS A 33 1.654 -8.784 -9.427 1.00 2.62 N ATOM 0 H LYS A 33 -3.031 -5.708 -9.521 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.597 -8.303 -10.660 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.862 -7.148 -7.860 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -3.067 -8.869 -8.120 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.273 -8.773 -9.905 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -1.029 -7.078 -9.531 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.667 -7.866 -7.092 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.527 -9.478 -7.766 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.356 -7.147 -8.136 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.664 -8.669 -7.324 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.678 -8.612 -9.492 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.473 -9.808 -9.446 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.175 -8.333 -10.233 1.00 2.62 H new ATOM 541 N GLU A 34 -5.401 -7.049 -8.178 1.00 0.63 N ATOM 542 CA GLU A 34 -6.582 -7.226 -7.390 1.00 0.67 C ATOM 543 C GLU A 34 -7.772 -6.531 -7.957 1.00 0.69 C ATOM 544 O GLU A 34 -8.930 -6.918 -7.814 1.00 0.95 O ATOM 545 CB GLU A 34 -6.357 -6.655 -5.979 1.00 0.73 C ATOM 546 CG GLU A 34 -5.256 -7.331 -5.161 1.00 0.83 C ATOM 547 CD GLU A 34 -5.528 -8.772 -4.752 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.463 -8.879 -3.915 1.00 1.37 O ATOM 549 OE2 GLU A 34 -4.865 -9.774 -5.132 1.00 1.48 O ATOM 0 H GLU A 34 -4.815 -6.280 -7.854 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.775 -8.299 -7.374 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.119 -5.595 -6.069 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.293 -6.726 -5.424 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.332 -7.305 -5.738 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.085 -6.743 -4.259 1.00 0.83 H new ATOM 556 N GLY A 35 -7.464 -5.449 -8.696 1.00 0.63 N ATOM 557 CA GLY A 35 -8.423 -4.759 -9.503 1.00 0.68 C ATOM 558 C GLY A 35 -9.048 -3.667 -8.705 1.00 0.76 C ATOM 559 O GLY A 35 -10.133 -3.148 -8.964 1.00 1.12 O ATOM 0 H GLY A 35 -6.528 -5.045 -8.733 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.940 -4.346 -10.388 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.188 -5.453 -9.852 1.00 0.68 H new ATOM 563 N ILE A 36 -8.273 -3.240 -7.692 1.00 0.70 N ATOM 564 CA ILE A 36 -8.685 -2.333 -6.665 1.00 0.76 C ATOM 565 C ILE A 36 -8.369 -0.930 -7.052 1.00 0.71 C ATOM 566 O ILE A 36 -7.195 -0.567 -7.128 1.00 0.73 O ATOM 567 CB ILE A 36 -8.216 -2.598 -5.266 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.398 -4.041 -4.766 1.00 0.91 C ATOM 569 CG2 ILE A 36 -8.751 -1.580 -4.243 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.573 -4.414 -3.535 1.00 1.16 C ATOM 0 H ILE A 36 -7.306 -3.545 -7.584 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.759 -2.507 -6.606 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.138 -2.459 -5.344 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.452 -4.199 -4.538 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.141 -4.724 -5.576 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.374 -1.829 -3.251 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.418 -0.579 -4.517 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -9.841 -1.610 -4.235 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.773 -5.450 -3.263 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.513 -4.295 -3.758 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -7.844 -3.762 -2.704 1.00 1.16 H new ATOM 582 N PRO A 37 -9.310 -0.068 -7.300 1.00 0.75 N ATOM 583 CA PRO A 37 -8.959 1.297 -7.559 1.00 0.79 C ATOM 584 C PRO A 37 -8.148 2.132 -6.630 1.00 0.75 C ATOM 585 O PRO A 37 -8.466 1.998 -5.449 1.00 0.75 O ATOM 586 CB PRO A 37 -10.249 2.047 -7.886 1.00 0.95 C ATOM 587 CG PRO A 37 -11.206 0.873 -8.142 1.00 1.02 C ATOM 588 CD PRO A 37 -10.749 -0.275 -7.228 1.00 0.85 C ATOM 0 HA PRO A 37 -8.225 1.164 -8.354 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.580 2.678 -7.062 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.143 2.692 -8.759 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.235 1.157 -7.922 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.176 0.570 -9.189 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.137 -0.185 -6.213 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.052 -1.254 -7.599 1.00 0.85 H new ATOM 596 N PRO A 38 -7.233 2.953 -7.050 1.00 0.81 N ATOM 597 CA PRO A 38 -6.377 3.704 -6.177 1.00 0.85 C ATOM 598 C PRO A 38 -7.168 4.632 -5.322 1.00 0.89 C ATOM 599 O PRO A 38 -6.604 5.002 -4.293 1.00 0.99 O ATOM 600 CB PRO A 38 -5.415 4.479 -7.074 1.00 1.01 C ATOM 601 CG PRO A 38 -5.366 3.707 -8.402 1.00 1.25 C ATOM 602 CD PRO A 38 -6.560 2.741 -8.322 1.00 0.98 C ATOM 0 HA PRO A 38 -5.836 3.043 -5.500 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.762 5.501 -7.228 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.425 4.543 -6.622 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -5.454 4.378 -9.256 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.425 3.168 -8.515 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.247 2.917 -9.149 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.220 1.709 -8.404 1.00 0.98 H new ATOM 610 N ASP A 39 -8.398 5.024 -5.701 1.00 0.96 N ATOM 611 CA ASP A 39 -9.309 5.793 -4.911 1.00 1.11 C ATOM 612 C ASP A 39 -9.770 5.016 -3.725 1.00 1.00 C ATOM 613 O ASP A 39 -10.024 5.519 -2.633 1.00 1.14 O ATOM 614 CB ASP A 39 -10.561 6.014 -5.777 1.00 1.39 C ATOM 615 CG ASP A 39 -10.179 7.000 -6.872 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.280 6.713 -7.706 1.00 2.25 O ATOM 617 OD2 ASP A 39 -10.674 8.158 -6.822 1.00 2.23 O ATOM 0 H ASP A 39 -8.779 4.788 -6.617 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.820 6.713 -4.590 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.902 5.073 -6.208 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.381 6.405 -5.175 1.00 1.39 H new ATOM 622 N GLN A 40 -9.878 3.678 -3.807 1.00 0.87 N ATOM 623 CA GLN A 40 -10.326 2.984 -2.639 1.00 0.84 C ATOM 624 C GLN A 40 -9.258 2.583 -1.680 1.00 0.67 C ATOM 625 O GLN A 40 -9.420 2.205 -0.520 1.00 0.80 O ATOM 626 CB GLN A 40 -11.021 1.701 -3.123 1.00 0.95 C ATOM 627 CG GLN A 40 -12.327 1.958 -3.877 1.00 1.32 C ATOM 628 CD GLN A 40 -13.058 0.628 -3.991 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.512 -0.422 -4.327 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.394 0.600 -3.737 1.00 2.02 N ATOM 0 H GLN A 40 -9.671 3.106 -4.625 1.00 0.87 H new ATOM 0 HA GLN A 40 -10.971 3.674 -2.095 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.339 1.151 -3.772 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.227 1.063 -2.263 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.939 2.688 -3.347 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.124 2.370 -4.865 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.878 1.453 -3.456 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.912 -0.274 -3.827 1.00 2.02 H new ATOM 639 N GLN A 41 -8.031 2.661 -2.226 1.00 0.56 N ATOM 640 CA GLN A 41 -6.827 2.209 -1.600 1.00 0.51 C ATOM 641 C GLN A 41 -6.435 3.260 -0.619 1.00 0.49 C ATOM 642 O GLN A 41 -5.816 4.259 -0.983 1.00 0.65 O ATOM 643 CB GLN A 41 -5.714 1.880 -2.609 1.00 0.67 C ATOM 644 CG GLN A 41 -6.053 0.619 -3.406 1.00 0.69 C ATOM 645 CD GLN A 41 -4.874 0.490 -4.360 1.00 0.56 C ATOM 646 OE1 GLN A 41 -3.792 0.176 -3.866 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.022 0.695 -5.697 1.00 0.61 N ATOM 0 H GLN A 41 -7.871 3.060 -3.151 1.00 0.56 H new ATOM 0 HA GLN A 41 -6.997 1.261 -1.089 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.576 2.719 -3.291 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -4.770 1.739 -2.082 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.147 -0.254 -2.760 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -6.997 0.722 -3.942 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -5.933 0.955 -6.075 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.222 0.589 -6.321 1.00 0.61 H new ATOM 656 N ARG A 42 -6.760 3.056 0.671 1.00 0.47 N ATOM 657 CA ARG A 42 -6.338 3.789 1.824 1.00 0.55 C ATOM 658 C ARG A 42 -5.302 2.903 2.427 1.00 0.46 C ATOM 659 O ARG A 42 -5.612 1.835 2.950 1.00 0.52 O ATOM 660 CB ARG A 42 -7.527 4.023 2.772 1.00 0.73 C ATOM 661 CG ARG A 42 -7.209 4.998 3.908 1.00 1.04 C ATOM 662 CD ARG A 42 -8.142 4.604 5.056 1.00 1.28 C ATOM 663 NE ARG A 42 -7.960 5.620 6.131 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.405 5.422 7.406 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.503 4.645 7.634 1.00 2.78 N ATOM 666 NH2 ARG A 42 -7.811 6.003 8.489 1.00 2.34 N ATOM 0 H ARG A 42 -7.387 2.294 0.930 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.950 4.783 1.601 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -8.371 4.406 2.198 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.838 3.069 3.197 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.164 4.924 4.208 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -7.380 6.029 3.600 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.179 4.579 4.720 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.902 3.606 5.423 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.486 6.495 5.906 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.992 4.211 6.851 1.00 2.78 H new ATOM 0 HH12 ARG A 42 -9.835 4.498 8.587 1.00 2.78 H new ATOM 0 HH21 ARG A 42 -7.003 6.612 8.362 1.00 2.34 H new ATOM 0 HH22 ARG A 42 -8.176 5.828 9.425 1.00 2.34 H new ATOM 680 N LEU A 43 -4.024 3.307 2.308 1.00 0.46 N ATOM 681 CA LEU A 43 -3.058 2.384 2.818 1.00 0.42 C ATOM 682 C LEU A 43 -2.594 2.980 4.103 1.00 0.43 C ATOM 683 O LEU A 43 -2.465 4.199 4.191 1.00 0.55 O ATOM 684 CB LEU A 43 -1.895 2.365 1.813 1.00 0.55 C ATOM 685 CG LEU A 43 -2.319 2.025 0.374 1.00 0.65 C ATOM 686 CD1 LEU A 43 -1.079 1.934 -0.530 1.00 1.17 C ATOM 687 CD2 LEU A 43 -3.078 0.689 0.297 1.00 1.12 C ATOM 0 H LEU A 43 -3.682 4.178 1.903 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.442 1.374 2.963 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.409 3.340 1.817 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -1.154 1.638 2.144 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.983 2.822 0.039 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.387 1.693 -1.547 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.555 2.890 -0.526 1.00 1.17 H new ATOM 0 HD13 LEU A 43 -0.414 1.155 -0.158 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -3.358 0.489 -0.737 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -2.438 -0.115 0.662 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.976 0.745 0.912 1.00 1.12 H new ATOM 699 N ILE A 44 -2.234 2.131 5.082 1.00 0.42 N ATOM 700 CA ILE A 44 -1.789 2.597 6.359 1.00 0.46 C ATOM 701 C ILE A 44 -0.453 2.011 6.661 1.00 0.42 C ATOM 702 O ILE A 44 -0.219 0.828 6.427 1.00 0.53 O ATOM 703 CB ILE A 44 -2.724 2.261 7.483 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.180 2.626 7.146 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.305 2.830 8.849 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.627 4.086 7.097 1.00 1.27 C ATOM 0 H ILE A 44 -2.251 1.115 4.988 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.746 3.684 6.291 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.658 1.178 7.587 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.403 2.190 6.172 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.814 2.121 7.875 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.036 2.540 9.604 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.326 2.437 9.122 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.256 3.917 8.791 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.686 4.134 6.843 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.466 4.549 8.071 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.048 4.619 6.342 1.00 1.27 H new ATOM 718 N PHE A 45 0.548 2.798 7.095 1.00 0.42 N ATOM 719 CA PHE A 45 1.782 2.318 7.634 1.00 0.46 C ATOM 720 C PHE A 45 1.861 2.917 8.996 1.00 0.68 C ATOM 721 O PHE A 45 2.214 4.073 9.226 1.00 1.50 O ATOM 722 CB PHE A 45 3.041 2.643 6.811 1.00 0.56 C ATOM 723 CG PHE A 45 4.273 1.981 7.325 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.491 0.635 7.150 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.086 2.652 8.208 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.554 -0.018 7.727 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.096 1.999 8.874 1.00 1.33 C ATOM 728 CZ PHE A 45 6.337 0.668 8.626 1.00 1.02 C ATOM 0 H PHE A 45 0.494 3.816 7.069 1.00 0.42 H new ATOM 0 HA PHE A 45 1.773 1.228 7.631 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.879 2.338 5.777 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.193 3.722 6.805 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.803 0.071 6.538 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.929 3.706 8.381 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.770 -1.047 7.480 1.00 1.20 H new ATOM 0 HE2 PHE A 45 6.701 2.532 9.593 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.142 0.161 9.138 1.00 1.02 H new ATOM 738 N ALA A 46 1.684 2.019 9.982 1.00 0.81 N ATOM 739 CA ALA A 46 1.719 2.264 11.391 1.00 0.96 C ATOM 740 C ALA A 46 0.609 3.181 11.777 1.00 0.97 C ATOM 741 O ALA A 46 -0.534 2.780 11.993 1.00 1.21 O ATOM 742 CB ALA A 46 3.057 2.784 11.942 1.00 1.20 C ATOM 0 H ALA A 46 1.501 1.038 9.773 1.00 0.81 H new ATOM 0 HA ALA A 46 1.592 1.284 11.852 1.00 0.96 H new ATOM 0 HB1 ALA A 46 2.973 2.936 13.018 1.00 1.20 H new ATOM 0 HB2 ALA A 46 3.842 2.056 11.738 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.306 3.730 11.461 1.00 1.20 H new ATOM 748 N GLY A 47 0.959 4.479 11.785 1.00 0.99 N ATOM 749 CA GLY A 47 0.141 5.556 12.246 1.00 1.10 C ATOM 750 C GLY A 47 -0.290 6.397 11.094 1.00 1.03 C ATOM 751 O GLY A 47 -1.305 7.091 11.131 1.00 1.30 O ATOM 0 H GLY A 47 1.869 4.795 11.449 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -0.732 5.163 12.767 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.694 6.163 12.963 1.00 1.10 H new ATOM 755 N LYS A 48 0.471 6.449 9.986 1.00 0.98 N ATOM 756 CA LYS A 48 0.237 7.260 8.831 1.00 1.05 C ATOM 757 C LYS A 48 -0.410 6.630 7.646 1.00 0.84 C ATOM 758 O LYS A 48 -0.097 5.553 7.138 1.00 0.81 O ATOM 759 CB LYS A 48 1.462 8.160 8.598 1.00 1.42 C ATOM 760 CG LYS A 48 2.042 8.966 9.762 1.00 1.61 C ATOM 761 CD LYS A 48 3.165 9.905 9.316 1.00 1.87 C ATOM 762 CE LYS A 48 3.743 10.860 10.363 1.00 2.22 C ATOM 763 NZ LYS A 48 2.754 11.914 10.680 1.00 2.55 N ATOM 0 H LYS A 48 1.313 5.881 9.892 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.608 7.910 9.055 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.261 7.529 8.209 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.202 8.867 7.810 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.248 9.549 10.229 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.423 8.282 10.520 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.981 9.294 8.930 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.793 10.503 8.484 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.003 10.309 11.267 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.662 11.311 9.989 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 3.151 12.560 11.392 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 2.526 12.447 9.817 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 1.888 11.476 11.055 1.00 2.55 H new ATOM 777 N GLN A 49 -1.388 7.372 7.097 1.00 0.84 N ATOM 778 CA GLN A 49 -2.114 7.038 5.912 1.00 0.80 C ATOM 779 C GLN A 49 -1.350 7.640 4.784 1.00 0.72 C ATOM 780 O GLN A 49 -1.056 8.834 4.807 1.00 0.83 O ATOM 781 CB GLN A 49 -3.536 7.625 5.872 1.00 1.03 C ATOM 782 CG GLN A 49 -4.404 7.390 4.635 1.00 1.67 C ATOM 783 CD GLN A 49 -5.742 8.112 4.547 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.609 7.830 5.372 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.926 9.067 3.596 1.00 2.48 N ATOM 0 H GLN A 49 -1.689 8.257 7.505 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.217 5.954 5.863 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.078 7.232 6.733 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.451 8.702 6.013 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.818 7.668 3.759 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.598 6.320 4.563 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.182 9.272 2.929 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.808 9.578 3.550 1.00 2.48 H new ATOM 794 N LEU A 50 -0.816 6.797 3.883 1.00 0.69 N ATOM 795 CA LEU A 50 0.111 7.182 2.864 1.00 0.66 C ATOM 796 C LEU A 50 -0.514 8.108 1.878 1.00 0.72 C ATOM 797 O LEU A 50 -1.582 7.880 1.312 1.00 0.90 O ATOM 798 CB LEU A 50 0.789 6.001 2.149 1.00 0.65 C ATOM 799 CG LEU A 50 1.193 4.870 3.109 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.909 3.735 2.358 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.123 5.383 4.222 1.00 0.74 C ATOM 0 H LEU A 50 -1.040 5.802 3.864 1.00 0.69 H new ATOM 0 HA LEU A 50 0.907 7.710 3.390 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.112 5.604 1.393 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.675 6.360 1.626 1.00 0.65 H new ATOM 0 HG LEU A 50 0.272 4.492 3.553 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.183 2.949 3.062 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.244 3.325 1.598 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.808 4.125 1.881 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.389 4.558 4.883 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.027 5.798 3.778 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.612 6.157 4.795 1.00 0.74 H new ATOM 813 N GLU A 51 -0.006 9.344 1.727 1.00 0.70 N ATOM 814 CA GLU A 51 -0.468 10.376 0.851 1.00 0.76 C ATOM 815 C GLU A 51 0.194 10.272 -0.480 1.00 0.77 C ATOM 816 O GLU A 51 1.271 9.700 -0.633 1.00 1.23 O ATOM 817 CB GLU A 51 -0.245 11.712 1.582 1.00 0.88 C ATOM 818 CG GLU A 51 -1.066 11.847 2.866 1.00 1.35 C ATOM 819 CD GLU A 51 -0.929 13.221 3.505 1.00 1.46 C ATOM 820 OE1 GLU A 51 -1.602 14.214 3.120 1.00 1.94 O ATOM 821 OE2 GLU A 51 -0.118 13.311 4.465 1.00 1.89 O ATOM 0 H GLU A 51 0.803 9.647 2.269 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.531 10.287 0.625 1.00 0.76 H new ATOM 0 HB2 GLU A 51 0.813 11.813 1.824 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.498 12.532 0.910 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -2.116 11.657 2.643 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.748 11.086 3.578 1.00 1.35 H new ATOM 828 N ASP A 52 -0.452 10.769 -1.550 1.00 0.66 N ATOM 829 CA ASP A 52 -0.034 10.653 -2.912 1.00 0.65 C ATOM 830 C ASP A 52 1.190 11.434 -3.243 1.00 0.60 C ATOM 831 O ASP A 52 1.497 12.451 -2.623 1.00 0.62 O ATOM 832 CB ASP A 52 -1.243 11.027 -3.788 1.00 0.81 C ATOM 833 CG ASP A 52 -2.473 10.223 -3.390 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.383 8.965 -3.386 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.494 10.805 -2.937 1.00 1.56 O ATOM 0 H ASP A 52 -1.326 11.287 -1.456 1.00 0.66 H new ATOM 0 HA ASP A 52 0.276 9.626 -3.107 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.453 12.092 -3.690 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.008 10.844 -4.836 1.00 0.81 H new ATOM 840 N GLY A 53 1.978 11.008 -4.247 1.00 0.68 N ATOM 841 CA GLY A 53 3.081 11.802 -4.693 1.00 0.73 C ATOM 842 C GLY A 53 4.247 11.733 -3.767 1.00 0.72 C ATOM 843 O GLY A 53 5.186 12.509 -3.932 1.00 0.97 O ATOM 0 H GLY A 53 1.854 10.126 -4.744 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.388 11.467 -5.684 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.761 12.839 -4.792 1.00 0.73 H new ATOM 847 N ARG A 54 4.268 10.826 -2.775 1.00 0.64 N ATOM 848 CA ARG A 54 5.391 10.518 -1.945 1.00 0.63 C ATOM 849 C ARG A 54 5.996 9.221 -2.357 1.00 0.59 C ATOM 850 O ARG A 54 5.515 8.450 -3.186 1.00 0.62 O ATOM 851 CB ARG A 54 4.895 10.366 -0.496 1.00 0.69 C ATOM 852 CG ARG A 54 4.335 11.634 0.152 1.00 0.82 C ATOM 853 CD ARG A 54 5.355 12.715 0.518 1.00 1.18 C ATOM 854 NE ARG A 54 4.589 13.925 0.931 1.00 1.50 N ATOM 855 CZ ARG A 54 5.252 15.075 1.246 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.598 15.280 1.350 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.576 16.245 1.432 1.00 2.49 N ATOM 0 H ARG A 54 3.446 10.271 -2.537 1.00 0.64 H new ATOM 0 HA ARG A 54 6.131 11.314 -2.034 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.122 9.598 -0.475 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.721 10.003 0.115 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.602 12.070 -0.527 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.800 11.348 1.057 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.002 12.375 1.327 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.999 12.939 -0.332 1.00 1.18 H new ATOM 0 HE ARG A 54 3.571 13.893 0.978 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.246 14.510 1.182 1.00 2.48 H new ATOM 0 HH12 ARG A 54 6.956 16.203 1.596 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.561 16.268 1.336 1.00 2.49 H new ATOM 0 HH22 ARG A 54 5.086 17.097 1.667 1.00 2.49 H new ATOM 871 N THR A 55 7.167 8.856 -1.806 1.00 0.63 N ATOM 872 CA THR A 55 7.789 7.588 -2.029 1.00 0.61 C ATOM 873 C THR A 55 7.587 6.834 -0.759 1.00 0.59 C ATOM 874 O THR A 55 6.898 7.294 0.150 1.00 0.64 O ATOM 875 CB THR A 55 9.250 7.500 -2.361 1.00 0.68 C ATOM 876 OG1 THR A 55 10.131 7.966 -1.351 1.00 0.75 O ATOM 877 CG2 THR A 55 9.527 8.478 -3.515 1.00 0.76 C ATOM 0 H THR A 55 7.699 9.464 -1.184 1.00 0.63 H new ATOM 0 HA THR A 55 7.322 7.215 -2.940 1.00 0.61 H new ATOM 0 HB THR A 55 9.428 6.441 -2.550 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.888 8.882 -1.102 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.583 8.438 -3.781 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.925 8.200 -4.380 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.270 9.490 -3.204 1.00 0.76 H new ATOM 885 N LEU A 56 8.171 5.632 -0.613 1.00 0.58 N ATOM 886 CA LEU A 56 8.262 4.710 0.477 1.00 0.59 C ATOM 887 C LEU A 56 9.369 5.097 1.396 1.00 0.64 C ATOM 888 O LEU A 56 9.267 5.021 2.620 1.00 0.70 O ATOM 889 CB LEU A 56 8.574 3.274 0.019 1.00 0.60 C ATOM 890 CG LEU A 56 7.496 2.823 -0.981 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.736 1.408 -1.534 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.035 2.792 -0.502 1.00 1.03 C ATOM 0 H LEU A 56 8.669 5.244 -1.414 1.00 0.58 H new ATOM 0 HA LEU A 56 7.288 4.742 0.966 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.559 3.232 -0.445 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.597 2.602 0.877 1.00 0.60 H new ATOM 0 HG LEU A 56 7.610 3.616 -1.720 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.940 1.151 -2.233 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.696 1.377 -2.049 1.00 1.05 H new ATOM 0 HD13 LEU A 56 7.742 0.692 -0.712 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.393 2.455 -1.315 1.00 1.03 H new ATOM 0 HD22 LEU A 56 5.943 2.107 0.341 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.732 3.792 -0.192 1.00 1.03 H new ATOM 904 N SER A 57 10.500 5.635 0.905 1.00 0.68 N ATOM 905 CA SER A 57 11.542 6.099 1.766 1.00 0.75 C ATOM 906 C SER A 57 11.219 7.335 2.534 1.00 0.76 C ATOM 907 O SER A 57 11.716 7.587 3.631 1.00 0.84 O ATOM 908 CB SER A 57 12.832 6.364 0.970 1.00 0.84 C ATOM 909 OG SER A 57 13.952 6.482 1.834 1.00 1.19 O ATOM 0 H SER A 57 10.692 5.749 -0.090 1.00 0.68 H new ATOM 0 HA SER A 57 11.670 5.292 2.487 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.999 5.552 0.262 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.721 7.278 0.386 1.00 0.84 H new ATOM 0 HG SER A 57 14.759 6.649 1.303 1.00 1.19 H new ATOM 915 N ASP A 58 10.309 8.195 2.043 1.00 0.75 N ATOM 916 CA ASP A 58 9.789 9.263 2.839 1.00 0.78 C ATOM 917 C ASP A 58 9.103 8.759 4.061 1.00 0.77 C ATOM 918 O ASP A 58 9.189 9.472 5.058 1.00 0.86 O ATOM 919 CB ASP A 58 8.783 10.150 2.084 1.00 0.83 C ATOM 920 CG ASP A 58 9.412 10.575 0.765 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.366 11.394 0.695 1.00 1.86 O ATOM 922 OD2 ASP A 58 9.022 10.088 -0.330 1.00 1.90 O ATOM 0 H ASP A 58 9.934 8.151 1.096 1.00 0.75 H new ATOM 0 HA ASP A 58 10.664 9.857 3.103 1.00 0.78 H new ATOM 0 HB2 ASP A 58 7.857 9.604 1.904 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.526 11.025 2.681 1.00 0.83 H new ATOM 927 N TYR A 59 8.422 7.598 4.055 1.00 0.72 N ATOM 928 CA TYR A 59 7.752 7.105 5.217 1.00 0.73 C ATOM 929 C TYR A 59 8.631 6.188 5.997 1.00 0.76 C ATOM 930 O TYR A 59 8.103 5.492 6.863 1.00 0.89 O ATOM 931 CB TYR A 59 6.451 6.404 4.791 1.00 0.73 C ATOM 932 CG TYR A 59 5.370 7.349 4.394 1.00 0.67 C ATOM 933 CD1 TYR A 59 4.649 7.905 5.425 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.012 7.626 3.096 1.00 0.67 C ATOM 935 CE1 TYR A 59 3.568 8.694 5.113 1.00 0.77 C ATOM 936 CE2 TYR A 59 3.869 8.345 2.836 1.00 0.70 C ATOM 937 CZ TYR A 59 3.128 8.935 3.832 1.00 0.74 C ATOM 938 OH TYR A 59 2.068 9.841 3.614 1.00 0.86 O ATOM 0 H TYR A 59 8.336 6.996 3.236 1.00 0.72 H new ATOM 0 HA TYR A 59 7.507 7.942 5.871 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.664 5.736 3.956 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.096 5.783 5.613 1.00 0.73 H new ATOM 0 HD1 TYR A 59 4.925 7.726 6.454 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.629 7.279 2.280 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.028 9.155 5.927 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.542 8.450 1.812 1.00 0.70 H new ATOM 0 HH TYR A 59 2.076 10.529 4.312 1.00 0.86 H new ATOM 948 N ASN A 60 9.942 6.109 5.704 1.00 0.74 N ATOM 949 CA ASN A 60 10.911 5.231 6.282 1.00 0.79 C ATOM 950 C ASN A 60 10.581 3.777 6.263 1.00 0.75 C ATOM 951 O ASN A 60 10.903 3.032 7.186 1.00 0.86 O ATOM 952 CB ASN A 60 11.482 5.703 7.629 1.00 0.95 C ATOM 953 CG ASN A 60 11.838 7.182 7.647 1.00 1.25 C ATOM 954 OD1 ASN A 60 11.250 8.001 8.351 1.00 1.84 O ATOM 955 ND2 ASN A 60 12.848 7.623 6.850 1.00 1.83 N ATOM 0 H ASN A 60 10.359 6.716 4.998 1.00 0.74 H new ATOM 0 HA ASN A 60 11.731 5.315 5.569 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.754 5.502 8.415 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.372 5.119 7.863 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.101 8.611 6.847 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.353 6.965 6.256 1.00 1.83 H new ATOM 962 N ILE A 61 9.928 3.305 5.187 1.00 0.67 N ATOM 963 CA ILE A 61 9.450 1.975 4.970 1.00 0.65 C ATOM 964 C ILE A 61 10.559 1.163 4.393 1.00 0.66 C ATOM 965 O ILE A 61 11.205 1.604 3.443 1.00 0.75 O ATOM 966 CB ILE A 61 8.210 1.924 4.129 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.055 2.654 4.835 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.769 0.486 3.809 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.895 2.912 3.875 1.00 0.82 C ATOM 0 H ILE A 61 9.716 3.913 4.396 1.00 0.67 H new ATOM 0 HA ILE A 61 9.148 1.552 5.928 1.00 0.65 H new ATOM 0 HB ILE A 61 8.454 2.418 3.188 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.707 2.058 5.679 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.413 3.601 5.240 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.867 0.510 3.198 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.563 -0.025 3.264 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.565 -0.047 4.738 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.094 3.429 4.403 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.240 3.529 3.045 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.522 1.962 3.491 1.00 0.82 H new ATOM 981 N GLN A 62 10.916 -0.027 4.908 1.00 0.67 N ATOM 982 CA GLN A 62 12.057 -0.760 4.455 1.00 0.70 C ATOM 983 C GLN A 62 11.668 -2.128 4.010 1.00 0.62 C ATOM 984 O GLN A 62 10.508 -2.403 3.704 1.00 0.64 O ATOM 985 CB GLN A 62 13.080 -0.859 5.599 1.00 0.85 C ATOM 986 CG GLN A 62 13.729 0.516 5.775 1.00 1.27 C ATOM 987 CD GLN A 62 14.539 0.488 7.063 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.273 1.472 7.752 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.480 -0.461 7.310 1.00 2.16 N ATOM 0 H GLN A 62 10.400 -0.490 5.656 1.00 0.67 H new ATOM 0 HA GLN A 62 12.496 -0.237 3.606 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.590 -1.170 6.522 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.836 -1.610 5.370 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.371 0.747 4.925 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.968 1.295 5.820 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.607 -1.235 6.658 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.059 -0.399 8.147 1.00 2.16 H new ATOM 998 N LYS A 63 12.668 -3.006 3.817 1.00 0.64 N ATOM 999 CA LYS A 63 12.393 -4.353 3.423 1.00 0.62 C ATOM 1000 C LYS A 63 11.518 -5.088 4.378 1.00 0.59 C ATOM 1001 O LYS A 63 11.737 -5.029 5.587 1.00 0.66 O ATOM 1002 CB LYS A 63 13.689 -5.076 3.022 1.00 0.74 C ATOM 1003 CG LYS A 63 14.734 -5.148 4.139 1.00 0.89 C ATOM 1004 CD LYS A 63 15.958 -5.971 3.734 1.00 1.11 C ATOM 1005 CE LYS A 63 17.071 -5.898 4.781 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.526 -6.411 6.058 1.00 2.12 N ATOM 0 H LYS A 63 13.658 -2.787 3.932 1.00 0.64 H new ATOM 0 HA LYS A 63 11.779 -4.323 2.523 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.444 -6.089 2.702 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.126 -4.567 2.162 1.00 0.74 H new ATOM 0 HG2 LYS A 63 15.049 -4.139 4.405 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.282 -5.586 5.029 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.664 -7.011 3.590 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.336 -5.611 2.777 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.930 -6.491 4.467 1.00 1.47 H new ATOM 0 HE3 LYS A 63 17.418 -4.871 4.899 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.307 -6.597 6.719 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.884 -5.704 6.470 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.003 -7.293 5.883 1.00 2.12 H new ATOM 1020 N GLU A 64 10.566 -5.943 3.964 1.00 0.57 N ATOM 1021 CA GLU A 64 9.677 -6.808 4.675 1.00 0.58 C ATOM 1022 C GLU A 64 8.673 -5.987 5.410 1.00 0.56 C ATOM 1023 O GLU A 64 8.283 -6.464 6.475 1.00 0.70 O ATOM 1024 CB GLU A 64 10.422 -7.791 5.595 1.00 0.72 C ATOM 1025 CG GLU A 64 11.557 -8.571 4.929 1.00 0.96 C ATOM 1026 CD GLU A 64 12.047 -9.673 5.857 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.269 -10.610 6.173 1.00 1.69 O ATOM 1028 OE2 GLU A 64 13.181 -9.476 6.371 1.00 1.71 O ATOM 0 H GLU A 64 10.399 -6.037 2.962 1.00 0.57 H new ATOM 0 HA GLU A 64 9.152 -7.435 3.955 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.830 -7.236 6.439 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.702 -8.502 6.000 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.210 -9.003 3.990 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.379 -7.897 4.686 1.00 0.96 H new ATOM 1035 N SER A 65 8.196 -4.820 4.943 1.00 0.51 N ATOM 1036 CA SER A 65 7.349 -3.982 5.734 1.00 0.51 C ATOM 1037 C SER A 65 5.949 -4.195 5.273 1.00 0.43 C ATOM 1038 O SER A 65 5.693 -4.356 4.080 1.00 0.50 O ATOM 1039 CB SER A 65 7.740 -2.496 5.712 1.00 0.65 C ATOM 1040 OG SER A 65 8.827 -2.214 6.580 1.00 1.04 O ATOM 0 H SER A 65 8.398 -4.455 4.012 1.00 0.51 H new ATOM 0 HA SER A 65 7.460 -4.266 6.780 1.00 0.51 H new ATOM 0 HB2 SER A 65 8.005 -2.207 4.695 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.880 -1.892 6.001 1.00 0.65 H new ATOM 0 HG SER A 65 8.843 -1.256 6.784 1.00 1.04 H new ATOM 1046 N THR A 66 5.019 -4.177 6.245 1.00 0.45 N ATOM 1047 CA THR A 66 3.645 -4.525 6.056 1.00 0.45 C ATOM 1048 C THR A 66 2.799 -3.301 5.977 1.00 0.43 C ATOM 1049 O THR A 66 2.655 -2.675 7.025 1.00 0.58 O ATOM 1050 CB THR A 66 3.099 -5.522 7.036 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.952 -6.657 7.007 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.684 -5.901 6.567 1.00 0.78 C ATOM 0 H THR A 66 5.235 -3.908 7.205 1.00 0.45 H new ATOM 0 HA THR A 66 3.607 -5.048 5.100 1.00 0.45 H new ATOM 0 HB THR A 66 3.053 -5.126 8.051 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.623 -7.329 7.640 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.254 -6.627 7.257 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.058 -5.009 6.542 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.736 -6.336 5.569 1.00 0.78 H new ATOM 1060 N LEU A 67 2.367 -2.884 4.773 1.00 0.38 N ATOM 1061 CA LEU A 67 1.377 -1.862 4.640 1.00 0.38 C ATOM 1062 C LEU A 67 0.047 -2.481 4.899 1.00 0.37 C ATOM 1063 O LEU A 67 -0.160 -3.657 4.604 1.00 0.50 O ATOM 1064 CB LEU A 67 1.335 -1.503 3.145 1.00 0.46 C ATOM 1065 CG LEU A 67 2.611 -0.802 2.646 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.446 -0.407 1.169 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.926 0.373 3.587 1.00 1.31 C ATOM 0 H LEU A 67 2.706 -3.258 3.887 1.00 0.38 H new ATOM 0 HA LEU A 67 1.590 -1.021 5.300 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.179 -2.413 2.565 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.478 -0.856 2.959 1.00 0.46 H new ATOM 0 HG LEU A 67 3.473 -1.468 2.675 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.352 0.089 0.822 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.269 -1.301 0.571 1.00 1.40 H new ATOM 0 HD13 LEU A 67 1.599 0.272 1.066 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.829 0.880 3.246 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.092 1.075 3.584 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.081 -0.002 4.599 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.910 -1.733 5.478 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.220 -2.243 5.739 1.00 0.37 C ATOM 1081 C HIS A 68 -3.156 -1.733 4.697 1.00 0.35 C ATOM 1082 O HIS A 68 -3.292 -0.529 4.490 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.692 -1.912 7.165 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.713 -1.940 8.301 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.019 -3.081 8.650 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.215 -0.965 9.109 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.169 -2.712 9.645 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.245 -1.435 9.971 1.00 1.51 N ATOM 0 H HIS A 68 -0.773 -0.765 5.768 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.198 -3.331 5.685 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -3.131 -0.914 7.139 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.495 -2.607 7.411 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -1.543 0.064 9.079 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.508 -3.402 10.126 1.00 1.41 H new ATOM 0 HE2 HIS A 68 0.280 -0.925 10.681 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.935 -2.595 4.022 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.831 -2.237 2.965 1.00 0.38 C ATOM 1098 C LEU A 69 -6.199 -1.998 3.503 1.00 0.41 C ATOM 1099 O LEU A 69 -6.909 -2.889 3.966 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.764 -3.234 1.796 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.505 -2.758 0.534 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -4.784 -3.157 -0.765 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -6.961 -3.252 0.499 1.00 1.14 C ATOM 0 H LEU A 69 -3.941 -3.595 4.224 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.512 -1.290 2.529 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.719 -3.417 1.546 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.186 -4.186 2.117 1.00 0.48 H new ATOM 0 HG LEU A 69 -5.509 -1.670 0.592 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.352 -2.795 -1.622 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -3.787 -2.716 -0.778 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.702 -4.243 -0.817 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -7.445 -2.892 -0.409 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -6.976 -4.342 0.511 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -7.495 -2.872 1.370 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.641 -0.733 3.628 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.912 -0.327 4.140 1.00 0.56 C ATOM 1117 C VAL A 70 -8.763 0.164 3.020 1.00 0.55 C ATOM 1118 O VAL A 70 -8.346 1.041 2.265 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.856 0.790 5.141 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.196 1.313 5.686 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -6.989 0.325 6.324 1.00 0.97 C ATOM 0 H VAL A 70 -6.066 0.062 3.350 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.310 -1.212 4.636 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.442 1.637 4.594 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.010 2.117 6.398 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.801 1.691 4.862 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.727 0.502 6.184 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -6.932 1.120 7.068 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.434 -0.562 6.775 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -5.986 0.087 5.969 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.016 -0.288 2.838 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.776 0.181 1.721 1.00 0.84 C ATOM 1133 C LEU A 71 -11.697 1.287 2.108 1.00 0.85 C ATOM 1134 O LEU A 71 -12.585 1.148 2.948 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.658 -0.880 1.042 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.780 -1.992 0.444 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.371 -3.398 0.645 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -10.224 -1.648 -0.948 1.00 2.78 C ATOM 0 H LEU A 71 -10.492 -0.957 3.443 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.005 0.503 1.021 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.353 -1.305 1.767 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.258 -0.418 0.258 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.867 -2.042 1.037 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.706 -4.139 0.201 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.478 -3.599 1.711 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.348 -3.454 0.165 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -9.614 -2.475 -1.311 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -11.050 -1.477 -1.638 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.613 -0.748 -0.883 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.613 2.439 1.419 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.361 3.652 1.537 1.00 1.10 C ATOM 1152 C ARG A 72 -13.582 3.526 0.693 1.00 1.35 C ATOM 1153 O ARG A 72 -13.449 3.185 -0.481 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.562 4.872 1.048 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.166 6.208 1.479 1.00 1.65 C ATOM 1156 CD ARG A 72 -11.196 7.361 1.215 1.00 1.99 C ATOM 1157 NE ARG A 72 -10.991 7.474 -0.257 1.00 2.54 N ATOM 1158 CZ ARG A 72 -10.240 8.417 -0.896 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -9.849 9.580 -0.296 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -10.157 8.384 -2.258 1.00 3.75 N ATOM 0 H ARG A 72 -10.920 2.526 0.675 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.603 3.804 2.589 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.542 4.804 1.427 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.501 4.844 -0.040 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -13.097 6.381 0.939 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -12.414 6.173 2.540 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -11.596 8.293 1.615 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -10.246 7.180 1.718 1.00 1.99 H new ATOM 0 HE ARG A 72 -11.456 6.780 -0.842 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -10.118 9.772 0.669 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -9.288 10.257 -0.813 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -10.652 7.662 -2.782 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -9.600 9.081 -2.752 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.793 3.814 1.200 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.979 3.827 0.398 1.00 1.93 C ATOM 1176 C LEU A 73 -16.326 5.209 -0.039 1.00 2.13 C ATOM 1177 O LEU A 73 -16.105 5.648 -1.166 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.170 3.184 1.127 1.00 2.23 C ATOM 1179 CG LEU A 73 -18.449 2.820 0.354 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -18.228 1.821 -0.793 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -19.651 2.362 1.198 1.00 3.14 C ATOM 0 H LEU A 73 -14.953 4.042 2.181 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.765 3.229 -0.488 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.806 2.270 1.596 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.460 3.861 1.930 1.00 2.23 H new ATOM 0 HG LEU A 73 -18.714 3.792 -0.063 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -19.178 1.618 -1.286 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.528 2.244 -1.514 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -17.821 0.892 -0.393 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -20.491 2.134 0.542 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -19.380 1.470 1.763 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -19.935 3.157 1.888 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.606 6.010 1.005 1.00 2.32 N ATOM 1194 CA ARG A 74 -16.881 7.409 0.892 1.00 2.55 C ATOM 1195 C ARG A 74 -16.208 8.189 1.969 1.00 2.58 C ATOM 1196 O ARG A 74 -15.973 7.668 3.057 1.00 3.08 O ATOM 1197 CB ARG A 74 -18.368 7.795 0.825 1.00 3.29 C ATOM 1198 CG ARG A 74 -18.692 9.244 0.456 1.00 4.01 C ATOM 1199 CD ARG A 74 -18.419 9.589 -1.010 1.00 4.67 C ATOM 1200 NE ARG A 74 -17.385 10.659 -0.937 1.00 5.36 N ATOM 1201 CZ ARG A 74 -16.752 11.235 -1.999 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -17.099 10.879 -3.271 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -16.049 12.403 -1.925 1.00 6.80 N ATOM 0 H ARG A 74 -16.642 5.669 1.966 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.466 7.671 -0.081 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -18.855 7.143 0.100 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -18.817 7.584 1.795 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -19.742 9.438 0.675 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -18.106 9.909 1.090 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -18.059 8.722 -1.565 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -19.321 9.938 -1.513 1.00 4.67 H new ATOM 0 HE ARG A 74 -17.127 10.991 -0.008 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -17.830 10.184 -3.425 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -16.627 11.308 -4.067 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -15.975 12.898 -1.036 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -15.598 12.781 -2.758 1.00 6.80 H new ATOM 1217 N GLY A 75 -15.761 9.435 1.730 1.00 2.73 N ATOM 1218 CA GLY A 75 -14.897 10.170 2.601 1.00 3.22 C ATOM 1219 C GLY A 75 -14.100 11.170 1.836 1.00 3.16 C ATOM 1220 O GLY A 75 -14.235 11.263 0.617 1.00 3.57 O ATOM 0 H GLY A 75 -16.014 9.954 0.889 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -15.488 10.676 3.364 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -14.227 9.484 3.120 1.00 3.22 H new ATOM 1224 N GLY A 76 -13.209 12.009 2.396 1.00 3.14 N ATOM 1225 CA GLY A 76 -12.488 12.952 1.599 1.00 3.37 C ATOM 1226 C GLY A 76 -11.633 14.030 2.250 1.00 3.48 C ATOM 1227 O GLY A 76 -10.781 13.653 3.098 1.00 3.87 O ATOM 1228 OXT GLY A 76 -11.806 15.252 1.996 1.00 3.70 O ATOM 0 H GLY A 76 -12.989 12.035 3.392 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -11.835 12.381 0.939 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -13.216 13.459 0.966 1.00 3.37 H new TER 1232 GLY A 76