USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 110:sc= 0.625 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.563 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= -0.064 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0343 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 157:sc= 1.14 (180deg=0.746) USER MOD Set 3.2: A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -108:sc= -0.0694 (180deg=-2.25!) USER MOD Single : A 1 MET N :NH3+ -164:sc= 1.25 (180deg=1.19) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 11 LYS NZ :NH3+ 156:sc= 1.09 (180deg=-0.203!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= 1.24 (180deg=1.04) USER MOD Single : A 29 LYS NZ :NH3+ 174:sc= 0.186 (180deg=0.171) USER MOD Single : A 31 GLN : amide:sc= -1.05 K(o=-1.1,f=-3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0157 K(o=-0.016,f=-2.7!) USER MOD Single : A 41 GLN : amide:sc= 0.352 K(o=0.35,f=-3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.318 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0252 X(o=-0.025,f=-0.025) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 K(o=0,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.309 -7.212 -5.303 1.00 9.67 N ATOM 2 CA MET A 1 11.164 -7.164 -3.838 1.00 10.38 C ATOM 3 C MET A 1 9.844 -7.572 -3.236 1.00 9.62 C ATOM 4 O MET A 1 8.777 -7.110 -3.718 1.00 9.62 O ATOM 5 CB MET A 1 11.434 -5.690 -3.379 1.00 13.77 C ATOM 6 CG MET A 1 11.732 -5.452 -1.940 1.00 16.29 C ATOM 7 SD MET A 1 12.075 -3.789 -1.559 1.00 17.17 S ATOM 8 CE MET A 1 10.393 -3.166 -1.323 1.00 16.11 C ATOM 0 H1 MET A 1 12.318 -7.172 -5.554 1.00 9.67 H new ATOM 0 H2 MET A 1 10.897 -8.096 -5.664 1.00 9.67 H new ATOM 0 H3 MET A 1 10.815 -6.401 -5.728 1.00 9.67 H new ATOM 0 HA MET A 1 11.874 -7.911 -3.483 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.271 -5.306 -3.962 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.562 -5.092 -3.643 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.883 -5.784 -1.343 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.585 -6.065 -1.649 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.122 -2.524 -2.161 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.699 -4.005 -1.268 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.344 -2.593 -0.397 1.00 16.11 H new ATOM 20 N GLN A 2 9.844 -8.377 -2.153 1.00 9.27 N ATOM 21 CA GLN A 2 8.619 -8.897 -1.483 1.00 9.07 C ATOM 22 C GLN A 2 8.194 -7.989 -0.310 1.00 8.72 C ATOM 23 O GLN A 2 9.070 -7.430 0.282 1.00 8.22 O ATOM 24 CB GLN A 2 8.817 -10.307 -0.932 1.00 14.46 C ATOM 25 CG GLN A 2 7.628 -11.006 -0.293 1.00 17.01 C ATOM 26 CD GLN A 2 7.982 -12.412 0.067 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.704 -12.703 1.034 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.523 -13.344 -0.819 1.00 19.49 N ATOM 0 H GLN A 2 10.705 -8.693 -1.707 1.00 9.27 H new ATOM 0 HA GLN A 2 7.845 -8.913 -2.251 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.173 -10.936 -1.748 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.615 -10.265 -0.191 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.315 -10.463 0.599 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.783 -11.002 -0.981 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.932 -13.058 -1.599 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.771 -14.326 -0.700 1.00 19.49 H new ATOM 37 N ILE A 3 6.889 -7.803 -0.138 1.00 5.87 N ATOM 38 CA ILE A 3 6.226 -7.026 0.891 1.00 5.07 C ATOM 39 C ILE A 3 4.886 -7.636 1.145 1.00 4.01 C ATOM 40 O ILE A 3 4.357 -8.407 0.308 1.00 4.61 O ATOM 41 CB ILE A 3 5.996 -5.503 0.670 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.109 -5.129 -0.506 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.322 -4.747 0.665 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.836 -3.673 -0.625 1.00 10.83 C ATOM 0 H ILE A 3 6.215 -8.231 -0.772 1.00 5.87 H new ATOM 0 HA ILE A 3 6.937 -7.068 1.716 1.00 5.07 H new ATOM 0 HB ILE A 3 5.409 -5.181 1.531 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.580 -5.475 -1.426 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.161 -5.659 -0.414 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.135 -3.685 0.509 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.826 -4.890 1.621 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.954 -5.126 -0.138 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.197 -3.492 -1.489 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.335 -3.322 0.277 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.776 -3.136 -0.751 1.00 10.83 H new ATOM 56 N PHE A 4 4.383 -7.384 2.393 1.00 4.55 N ATOM 57 CA PHE A 4 3.119 -7.811 2.941 1.00 4.68 C ATOM 58 C PHE A 4 2.275 -6.566 3.095 1.00 5.30 C ATOM 59 O PHE A 4 2.697 -5.518 3.592 1.00 5.58 O ATOM 60 CB PHE A 4 3.239 -8.557 4.290 1.00 4.83 C ATOM 61 CG PHE A 4 4.242 -9.648 4.089 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.903 -10.707 3.281 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.497 -9.609 4.716 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.840 -11.767 3.076 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.384 -10.622 4.457 1.00 10.61 C ATOM 66 CZ PHE A 4 6.080 -11.690 3.637 1.00 8.90 C ATOM 0 H PHE A 4 4.915 -6.834 3.068 1.00 4.55 H new ATOM 0 HA PHE A 4 2.668 -8.537 2.264 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.559 -7.878 5.081 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.276 -8.968 4.592 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.935 -10.738 2.804 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.757 -8.802 5.385 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.567 -12.625 2.479 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.362 -10.583 4.914 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.816 -12.456 3.442 1.00 8.90 H new ATOM 76 N VAL A 5 1.010 -6.708 2.658 1.00 4.44 N ATOM 77 CA VAL A 5 -0.027 -5.712 3.036 1.00 3.87 C ATOM 78 C VAL A 5 -1.075 -6.369 3.958 1.00 4.93 C ATOM 79 O VAL A 5 -1.734 -7.373 3.639 1.00 6.84 O ATOM 80 CB VAL A 5 -0.707 -4.969 1.904 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.382 -3.739 2.454 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.322 -4.464 0.888 1.00 9.13 C ATOM 0 H VAL A 5 0.682 -7.470 2.065 1.00 4.44 H new ATOM 0 HA VAL A 5 0.528 -4.932 3.556 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.411 -5.655 1.434 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.873 -3.200 1.644 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.124 -4.032 3.197 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.638 -3.093 2.920 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.190 -3.934 0.085 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.020 -3.788 1.382 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.869 -5.310 0.473 1.00 9.13 H new ATOM 92 N LYS A 6 -1.161 -5.925 5.252 1.00 6.04 N ATOM 93 CA LYS A 6 -2.205 -6.336 6.207 1.00 6.12 C ATOM 94 C LYS A 6 -3.484 -5.551 6.089 1.00 6.57 C ATOM 95 O LYS A 6 -3.413 -4.293 6.096 1.00 5.76 O ATOM 96 CB LYS A 6 -1.604 -6.205 7.611 1.00 7.45 C ATOM 97 CG LYS A 6 -0.523 -7.166 7.819 1.00 11.12 C ATOM 98 CD LYS A 6 -0.882 -8.709 7.917 1.00 14.54 C ATOM 99 CE LYS A 6 -1.414 -8.999 9.369 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.859 -10.387 9.495 1.00 20.55 N ATOM 0 H LYS A 6 -0.493 -5.265 5.650 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.496 -7.363 5.987 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.226 -5.193 7.754 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.382 -6.363 8.358 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.189 -7.044 7.003 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.006 -6.888 8.738 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.637 -8.971 7.176 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.003 -9.318 7.706 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.627 -8.798 10.096 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.240 -8.326 9.599 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.834 -10.670 10.495 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.831 -10.474 9.135 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.229 -11.005 8.944 1.00 20.55 H new ATOM 114 N THR A 7 -4.646 -6.201 5.960 1.00 7.41 N ATOM 115 CA THR A 7 -5.966 -5.509 5.892 1.00 7.48 C ATOM 116 C THR A 7 -6.479 -5.133 7.249 1.00 8.75 C ATOM 117 O THR A 7 -5.889 -5.495 8.279 1.00 8.58 O ATOM 118 CB THR A 7 -7.084 -6.184 5.077 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.671 -7.302 5.652 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.356 -6.741 3.850 1.00 9.17 C ATOM 0 H THR A 7 -4.713 -7.217 5.899 1.00 7.41 H new ATOM 0 HA THR A 7 -5.715 -4.619 5.316 1.00 7.48 H new ATOM 0 HB THR A 7 -7.872 -5.444 4.933 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.366 -7.650 5.055 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.071 -7.246 3.200 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.884 -5.924 3.305 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.593 -7.451 4.171 1.00 9.17 H new ATOM 128 N LEU A 8 -7.634 -4.420 7.282 1.00 9.84 N ATOM 129 CA LEU A 8 -8.344 -4.059 8.456 1.00 14.15 C ATOM 130 C LEU A 8 -8.720 -5.340 9.291 1.00 17.37 C ATOM 131 O LEU A 8 -8.504 -5.375 10.533 1.00 17.01 O ATOM 132 CB LEU A 8 -9.718 -3.409 8.163 1.00 16.63 C ATOM 133 CG LEU A 8 -9.720 -2.125 7.358 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.133 -1.691 7.030 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.171 -1.034 8.209 1.00 18.59 C ATOM 0 H LEU A 8 -8.086 -4.083 6.432 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.678 -3.369 8.974 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.331 -4.139 7.635 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.208 -3.211 9.116 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.143 -2.301 6.450 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.105 -0.767 6.452 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.627 -2.469 6.447 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.686 -1.524 7.954 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.165 -0.101 7.645 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.792 -0.917 9.097 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.153 -1.284 8.509 1.00 18.59 H new ATOM 147 N THR A 9 -9.134 -6.491 8.614 1.00 18.33 N ATOM 148 CA THR A 9 -9.497 -7.724 9.233 1.00 19.24 C ATOM 149 C THR A 9 -8.296 -8.650 9.525 1.00 19.48 C ATOM 150 O THR A 9 -8.470 -9.750 10.065 1.00 23.14 O ATOM 151 CB THR A 9 -10.607 -8.414 8.477 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.323 -8.432 7.134 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.821 -7.460 8.567 1.00 19.70 C ATOM 0 H THR A 9 -9.206 -6.525 7.597 1.00 18.33 H new ATOM 0 HA THR A 9 -9.889 -7.470 10.218 1.00 19.24 H new ATOM 0 HB THR A 9 -10.756 -9.418 8.874 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.048 -8.883 6.652 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.668 -7.898 8.038 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.087 -7.307 9.613 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.566 -6.502 8.114 1.00 19.70 H new ATOM 161 N GLY A 10 -7.049 -8.202 9.210 1.00 19.43 N ATOM 162 CA GLY A 10 -5.779 -8.819 9.519 1.00 18.74 C ATOM 163 C GLY A 10 -5.406 -9.736 8.380 1.00 17.62 C ATOM 164 O GLY A 10 -4.524 -10.543 8.502 1.00 19.74 O ATOM 0 H GLY A 10 -6.924 -7.331 8.694 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.012 -8.058 9.660 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.847 -9.380 10.451 1.00 18.74 H new ATOM 168 N LYS A 11 -6.105 -9.641 7.241 1.00 13.56 N ATOM 169 CA LYS A 11 -5.735 -10.494 6.111 1.00 11.91 C ATOM 170 C LYS A 11 -4.331 -10.118 5.536 1.00 10.18 C ATOM 171 O LYS A 11 -4.032 -8.932 5.447 1.00 9.10 O ATOM 172 CB LYS A 11 -6.745 -10.488 4.980 1.00 13.43 C ATOM 173 CG LYS A 11 -6.364 -11.312 3.737 1.00 16.69 C ATOM 174 CD LYS A 11 -7.373 -11.164 2.580 1.00 17.92 C ATOM 175 CE LYS A 11 -7.110 -12.248 1.520 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.128 -12.252 0.395 1.00 21.93 N ATOM 0 H LYS A 11 -6.893 -9.013 7.082 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.710 -11.501 6.527 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.694 -10.862 5.364 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.911 -9.456 4.672 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.377 -11.003 3.392 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.290 -12.364 4.014 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.391 -11.252 2.959 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.284 -10.174 2.132 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.115 -12.100 1.099 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.110 -13.225 2.003 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.707 -12.684 -0.452 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.963 -12.800 0.684 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.413 -11.275 0.181 1.00 21.93 H new ATOM 190 N THR A 12 -3.475 -11.105 5.181 1.00 9.63 N ATOM 191 CA THR A 12 -2.168 -10.793 4.680 1.00 9.85 C ATOM 192 C THR A 12 -2.129 -10.957 3.177 1.00 11.66 C ATOM 193 O THR A 12 -2.347 -12.009 2.597 1.00 12.33 O ATOM 194 CB THR A 12 -1.160 -11.819 5.170 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.089 -11.824 6.593 1.00 10.91 O ATOM 196 CG2 THR A 12 0.217 -11.371 4.663 1.00 9.63 C ATOM 0 H THR A 12 -3.686 -12.101 5.240 1.00 9.63 H new ATOM 0 HA THR A 12 -1.943 -9.778 5.006 1.00 9.85 H new ATOM 0 HB THR A 12 -1.451 -12.808 4.815 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.435 -12.493 6.886 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.975 -12.082 4.993 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.208 -11.329 3.574 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.448 -10.383 5.062 1.00 9.63 H new ATOM 204 N ILE A 13 -1.953 -9.888 2.412 1.00 10.42 N ATOM 205 CA ILE A 13 -1.776 -9.874 0.937 1.00 11.84 C ATOM 206 C ILE A 13 -0.299 -9.828 0.707 1.00 10.55 C ATOM 207 O ILE A 13 0.432 -8.997 1.262 1.00 11.92 O ATOM 208 CB ILE A 13 -2.324 -8.631 0.300 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.712 -8.302 0.899 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.378 -8.766 -1.209 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.336 -7.008 0.359 1.00 16.46 C ATOM 0 H ILE A 13 -1.926 -8.949 2.810 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.288 -10.739 0.515 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.654 -7.799 0.517 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.389 -9.132 0.696 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.619 -8.224 1.982 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.779 -7.850 -1.642 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.374 -8.940 -1.595 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.020 -9.605 -1.476 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.307 -6.849 0.828 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.681 -6.166 0.585 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.464 -7.088 -0.721 1.00 16.46 H new ATOM 223 N THR A 14 0.216 -10.645 -0.197 1.00 9.39 N ATOM 224 CA THR A 14 1.602 -10.642 -0.465 1.00 9.63 C ATOM 225 C THR A 14 1.784 -10.087 -1.866 1.00 11.20 C ATOM 226 O THR A 14 1.044 -10.480 -2.771 1.00 11.63 O ATOM 227 CB THR A 14 2.111 -12.103 -0.584 1.00 10.38 C ATOM 228 OG1 THR A 14 1.899 -12.728 0.684 1.00 16.30 O ATOM 229 CG2 THR A 14 3.628 -12.184 -0.874 1.00 11.66 C ATOM 0 H THR A 14 -0.326 -11.312 -0.747 1.00 9.39 H new ATOM 0 HA THR A 14 2.117 -10.084 0.317 1.00 9.63 H new ATOM 0 HB THR A 14 1.577 -12.581 -1.405 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.208 -13.657 0.647 1.00 16.30 H new ATOM 0 HG21 THR A 14 3.929 -13.229 -0.947 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.846 -11.677 -1.814 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.179 -11.703 -0.066 1.00 11.66 H new ATOM 237 N LEU A 15 2.629 -9.097 -2.064 1.00 8.29 N ATOM 238 CA LEU A 15 2.830 -8.372 -3.299 1.00 9.03 C ATOM 239 C LEU A 15 4.305 -8.427 -3.624 1.00 8.59 C ATOM 240 O LEU A 15 5.180 -8.487 -2.748 1.00 7.79 O ATOM 241 CB LEU A 15 2.438 -6.888 -3.341 1.00 11.08 C ATOM 242 CG LEU A 15 1.099 -6.492 -2.767 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.956 -4.946 -2.644 1.00 15.88 C ATOM 244 CD2 LEU A 15 -0.063 -7.049 -3.561 1.00 15.27 C ATOM 0 H LEU A 15 3.233 -8.756 -1.316 1.00 8.29 H new ATOM 0 HA LEU A 15 2.160 -8.866 -4.003 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.207 -6.324 -2.813 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.464 -6.565 -4.382 1.00 11.08 H new ATOM 0 HG LEU A 15 1.066 -6.930 -1.769 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.021 -4.703 -2.227 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.736 -4.559 -1.989 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.053 -4.492 -3.630 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -1.001 -6.733 -3.104 1.00 15.27 H new ATOM 0 HD22 LEU A 15 -0.015 -6.678 -4.585 1.00 15.27 H new ATOM 0 HD23 LEU A 15 -0.011 -8.138 -3.567 1.00 15.27 H new ATOM 256 N GLU A 16 4.628 -8.279 -4.924 1.00 11.04 N ATOM 257 CA GLU A 16 5.997 -8.147 -5.302 1.00 11.50 C ATOM 258 C GLU A 16 6.128 -6.826 -6.018 1.00 10.13 C ATOM 259 O GLU A 16 5.424 -6.531 -6.994 1.00 9.83 O ATOM 260 CB GLU A 16 6.380 -9.212 -6.385 1.00 17.22 C ATOM 261 CG GLU A 16 7.852 -9.052 -6.742 1.00 23.33 C ATOM 262 CD GLU A 16 8.232 -10.230 -7.654 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.518 -10.461 -8.672 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.130 -11.004 -7.281 1.00 28.86 O ATOM 0 H GLU A 16 3.958 -8.252 -5.693 1.00 11.04 H new ATOM 0 HA GLU A 16 6.618 -8.249 -4.412 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.192 -10.217 -6.007 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.761 -9.084 -7.273 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.023 -8.103 -7.249 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.467 -9.048 -5.842 1.00 23.33 H new ATOM 271 N VAL A 17 6.989 -6.024 -5.470 1.00 8.99 N ATOM 272 CA VAL A 17 7.184 -4.598 -5.710 1.00 8.85 C ATOM 273 C VAL A 17 8.641 -4.375 -6.090 1.00 8.04 C ATOM 274 O VAL A 17 9.510 -5.188 -5.772 1.00 8.99 O ATOM 275 CB VAL A 17 6.766 -3.732 -4.497 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.228 -3.857 -4.360 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.518 -4.120 -3.212 1.00 10.54 C ATOM 0 H VAL A 17 7.646 -6.372 -4.771 1.00 8.99 H new ATOM 0 HA VAL A 17 6.536 -4.281 -6.527 1.00 8.85 H new ATOM 0 HB VAL A 17 7.039 -2.690 -4.661 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.888 -3.260 -3.514 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.751 -3.498 -5.272 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.961 -4.901 -4.198 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.189 -3.483 -2.391 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.310 -5.162 -2.969 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.589 -3.990 -3.364 1.00 10.54 H new ATOM 287 N GLU A 18 8.944 -3.245 -6.676 1.00 7.29 N ATOM 288 CA GLU A 18 10.279 -2.669 -6.732 1.00 7.08 C ATOM 289 C GLU A 18 10.422 -1.511 -5.733 1.00 6.45 C ATOM 290 O GLU A 18 9.379 -0.934 -5.362 1.00 5.28 O ATOM 291 CB GLU A 18 10.617 -2.090 -8.114 1.00 10.28 C ATOM 292 CG GLU A 18 10.896 -3.228 -9.149 1.00 12.65 C ATOM 293 CD GLU A 18 12.111 -4.047 -8.739 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.250 -3.445 -8.793 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.976 -5.218 -8.394 1.00 18.17 O ATOM 0 H GLU A 18 8.245 -2.672 -7.149 1.00 7.29 H new ATOM 0 HA GLU A 18 10.955 -3.491 -6.496 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.791 -1.471 -8.464 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.490 -1.443 -8.037 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.024 -3.877 -9.226 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.060 -2.796 -10.136 1.00 12.65 H new ATOM 302 N PRO A 19 11.612 -1.138 -5.181 1.00 7.24 N ATOM 303 CA PRO A 19 11.669 -0.012 -4.225 1.00 7.07 C ATOM 304 C PRO A 19 11.372 1.329 -4.862 1.00 6.65 C ATOM 305 O PRO A 19 10.983 2.295 -4.209 1.00 6.37 O ATOM 306 CB PRO A 19 13.138 -0.060 -3.675 1.00 7.61 C ATOM 307 CG PRO A 19 13.948 -0.993 -4.606 1.00 8.16 C ATOM 308 CD PRO A 19 12.841 -1.857 -5.245 1.00 7.49 C ATOM 0 HA PRO A 19 10.910 -0.113 -3.449 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.575 0.939 -3.658 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.153 -0.432 -2.651 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.510 -0.434 -5.354 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.667 -1.597 -4.052 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.091 -2.088 -6.280 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.752 -2.808 -4.719 1.00 7.49 H new ATOM 316 N SER A 20 11.643 1.432 -6.178 1.00 6.80 N ATOM 317 CA SER A 20 11.363 2.615 -6.945 1.00 6.28 C ATOM 318 C SER A 20 9.942 2.679 -7.559 1.00 8.45 C ATOM 319 O SER A 20 9.585 3.554 -8.304 1.00 7.26 O ATOM 320 CB SER A 20 12.324 2.638 -8.181 1.00 8.57 C ATOM 321 OG SER A 20 13.701 2.526 -7.753 1.00 11.13 O ATOM 0 H SER A 20 12.065 0.680 -6.722 1.00 6.80 H new ATOM 0 HA SER A 20 11.480 3.441 -6.243 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.079 1.818 -8.855 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.185 3.563 -8.740 1.00 8.57 H new ATOM 0 HG SER A 20 14.289 2.540 -8.537 1.00 11.13 H new ATOM 327 N ASP A 21 9.081 1.680 -7.183 1.00 7.50 N ATOM 328 CA ASP A 21 7.625 1.750 -7.484 1.00 7.70 C ATOM 329 C ASP A 21 7.044 2.917 -6.660 1.00 7.08 C ATOM 330 O ASP A 21 7.352 3.075 -5.483 1.00 8.11 O ATOM 331 CB ASP A 21 6.889 0.387 -7.313 1.00 11.00 C ATOM 332 CG ASP A 21 7.233 -0.620 -8.415 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.732 -0.147 -9.437 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.969 -1.823 -8.153 1.00 18.03 O ATOM 0 H ASP A 21 9.368 0.839 -6.683 1.00 7.50 H new ATOM 0 HA ASP A 21 7.463 1.956 -8.542 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.147 -0.040 -6.344 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.813 0.559 -7.309 1.00 11.00 H new ATOM 339 N THR A 22 6.185 3.752 -7.275 1.00 5.37 N ATOM 340 CA THR A 22 5.328 4.707 -6.635 1.00 6.01 C ATOM 341 C THR A 22 4.293 3.965 -5.787 1.00 8.01 C ATOM 342 O THR A 22 3.775 2.909 -6.094 1.00 8.11 O ATOM 343 CB THR A 22 4.578 5.632 -7.633 1.00 8.92 C ATOM 344 OG1 THR A 22 3.787 4.961 -8.546 1.00 10.22 O ATOM 345 CG2 THR A 22 5.563 6.500 -8.381 1.00 9.65 C ATOM 0 H THR A 22 6.082 3.760 -8.290 1.00 5.37 H new ATOM 0 HA THR A 22 5.970 5.342 -6.024 1.00 6.01 H new ATOM 0 HB THR A 22 3.908 6.236 -7.021 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.348 5.608 -9.136 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.025 7.144 -9.077 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.117 7.115 -7.672 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.258 5.868 -8.934 1.00 9.65 H new ATOM 353 N ILE A 23 3.760 4.638 -4.704 1.00 8.32 N ATOM 354 CA ILE A 23 2.745 4.076 -3.818 1.00 9.92 C ATOM 355 C ILE A 23 1.435 3.958 -4.510 1.00 10.01 C ATOM 356 O ILE A 23 0.568 3.171 -4.138 1.00 8.71 O ATOM 357 CB ILE A 23 2.606 4.989 -2.593 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.847 4.978 -1.645 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.252 4.834 -1.806 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.038 3.622 -0.943 1.00 12.30 C ATOM 0 H ILE A 23 4.043 5.584 -4.447 1.00 8.32 H new ATOM 0 HA ILE A 23 3.052 3.076 -3.514 1.00 9.92 H new ATOM 0 HB ILE A 23 2.571 5.986 -3.032 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.742 5.215 -2.220 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.734 5.760 -0.894 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.244 5.518 -0.957 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.418 5.067 -2.468 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.155 3.809 -1.447 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.914 3.668 -0.296 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.156 3.395 -0.344 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.180 2.842 -1.691 1.00 12.30 H new ATOM 372 N GLU A 24 1.205 4.741 -5.570 1.00 9.54 N ATOM 373 CA GLU A 24 0.087 4.595 -6.509 1.00 11.81 C ATOM 374 C GLU A 24 0.065 3.205 -7.192 1.00 11.14 C ATOM 375 O GLU A 24 -0.968 2.511 -7.260 1.00 10.62 O ATOM 376 CB GLU A 24 0.312 5.693 -7.630 1.00 19.24 C ATOM 377 CG GLU A 24 -0.754 5.500 -8.689 1.00 27.76 C ATOM 378 CD GLU A 24 -0.512 6.487 -9.833 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.488 6.348 -10.548 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.397 7.356 -10.034 1.00 34.80 O ATOM 0 H GLU A 24 1.815 5.523 -5.806 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.855 4.706 -5.971 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.249 6.694 -7.202 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.306 5.595 -8.066 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.730 4.477 -9.064 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.743 5.658 -8.259 1.00 27.76 H new ATOM 387 N ASN A 25 1.273 2.713 -7.639 1.00 9.43 N ATOM 388 CA ASN A 25 1.361 1.471 -8.386 1.00 10.96 C ATOM 389 C ASN A 25 1.353 0.279 -7.414 1.00 9.68 C ATOM 390 O ASN A 25 1.077 -0.877 -7.839 1.00 9.33 O ATOM 391 CB ASN A 25 2.635 1.501 -9.319 1.00 16.78 C ATOM 392 CG ASN A 25 2.597 0.349 -10.373 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.294 -0.626 -10.226 1.00 25.66 O ATOM 394 ND2 ASN A 25 1.686 0.508 -11.381 1.00 24.70 N ATOM 0 H ASN A 25 2.169 3.174 -7.481 1.00 9.43 H new ATOM 0 HA ASN A 25 0.494 1.355 -9.036 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.691 2.462 -9.830 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.535 1.410 -8.711 1.00 16.78 H new ATOM 0 HD21 ASN A 25 1.560 -0.228 -12.075 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.133 1.363 -11.438 1.00 24.70 H new ATOM 401 N VAL A 26 1.580 0.486 -6.064 1.00 6.52 N ATOM 402 CA VAL A 26 1.385 -0.397 -4.955 1.00 5.53 C ATOM 403 C VAL A 26 -0.166 -0.690 -4.793 1.00 4.42 C ATOM 404 O VAL A 26 -0.577 -1.847 -4.789 1.00 3.40 O ATOM 405 CB VAL A 26 2.002 0.030 -3.596 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.944 -1.196 -2.612 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.477 0.449 -3.807 1.00 8.12 C ATOM 0 H VAL A 26 1.942 1.385 -5.745 1.00 6.52 H new ATOM 0 HA VAL A 26 1.948 -1.294 -5.212 1.00 5.53 H new ATOM 0 HB VAL A 26 1.446 0.871 -3.182 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.374 -0.912 -1.651 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.907 -1.500 -2.470 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.511 -2.027 -3.032 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.910 0.749 -2.853 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.040 -0.392 -4.213 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.521 1.286 -4.504 1.00 8.12 H new ATOM 417 N LYS A 27 -1.076 0.331 -4.781 1.00 2.64 N ATOM 418 CA LYS A 27 -2.527 0.090 -4.775 1.00 4.14 C ATOM 419 C LYS A 27 -2.996 -0.649 -5.994 1.00 5.58 C ATOM 420 O LYS A 27 -3.922 -1.497 -5.874 1.00 4.11 O ATOM 421 CB LYS A 27 -3.331 1.432 -4.610 1.00 3.97 C ATOM 422 CG LYS A 27 -2.967 2.225 -3.376 1.00 7.45 C ATOM 423 CD LYS A 27 -3.692 3.565 -3.211 1.00 9.02 C ATOM 424 CE LYS A 27 -3.148 4.715 -4.043 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.983 5.940 -3.734 1.00 15.47 N ATOM 0 H LYS A 27 -0.818 1.318 -4.775 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.725 -0.546 -3.912 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.163 2.053 -5.490 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.396 1.203 -4.580 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.171 1.611 -2.499 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.893 2.413 -3.390 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.743 3.422 -3.464 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.654 3.851 -2.160 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.100 4.897 -3.806 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.198 4.476 -5.105 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.409 6.796 -3.875 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.807 5.967 -4.368 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.307 5.899 -2.747 1.00 15.47 H new ATOM 439 N ALA A 28 -2.440 -0.406 -7.200 1.00 6.61 N ATOM 440 CA ALA A 28 -2.744 -1.183 -8.408 1.00 7.74 C ATOM 441 C ALA A 28 -2.397 -2.726 -8.291 1.00 9.17 C ATOM 442 O ALA A 28 -3.118 -3.549 -8.856 1.00 11.45 O ATOM 443 CB ALA A 28 -2.078 -0.570 -9.694 1.00 7.68 C ATOM 0 H ALA A 28 -1.764 0.341 -7.358 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.827 -1.114 -8.509 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.332 -1.180 -10.561 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.444 0.445 -9.845 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.995 -0.550 -9.569 1.00 7.68 H new ATOM 449 N LYS A 29 -1.286 -3.090 -7.633 1.00 8.96 N ATOM 450 CA LYS A 29 -0.994 -4.461 -7.175 1.00 7.90 C ATOM 451 C LYS A 29 -2.057 -4.979 -6.243 1.00 6.92 C ATOM 452 O LYS A 29 -2.451 -6.162 -6.331 1.00 6.87 O ATOM 453 CB LYS A 29 0.447 -4.558 -6.690 1.00 10.28 C ATOM 454 CG LYS A 29 1.501 -4.292 -7.776 1.00 14.94 C ATOM 455 CD LYS A 29 2.961 -4.377 -7.304 1.00 19.69 C ATOM 456 CE LYS A 29 4.019 -4.094 -8.414 1.00 22.63 C ATOM 457 NZ LYS A 29 4.067 -5.230 -9.338 1.00 24.98 N ATOM 0 H LYS A 29 -0.548 -2.426 -7.398 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.050 -5.158 -8.011 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.593 -3.846 -5.877 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.612 -5.553 -6.276 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.355 -5.008 -8.585 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.328 -3.300 -8.193 1.00 14.94 H new ATOM 0 HD2 LYS A 29 3.108 -3.667 -6.490 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.140 -5.371 -6.895 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.762 -3.182 -8.953 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.999 -3.933 -7.966 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.696 -5.003 -10.135 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.429 -6.068 -8.839 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.111 -5.426 -9.697 1.00 24.98 H new ATOM 471 N ILE A 30 -2.532 -4.164 -5.266 1.00 4.57 N ATOM 472 CA ILE A 30 -3.538 -4.583 -4.266 1.00 5.58 C ATOM 473 C ILE A 30 -4.911 -4.747 -4.943 1.00 7.26 C ATOM 474 O ILE A 30 -5.640 -5.710 -4.637 1.00 9.46 O ATOM 475 CB ILE A 30 -3.633 -3.679 -3.038 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.356 -3.488 -2.285 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.755 -4.140 -2.027 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.289 -2.265 -1.380 1.00 2.00 C ATOM 0 H ILE A 30 -2.225 -3.198 -5.153 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.196 -5.542 -3.877 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.896 -2.714 -3.472 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.180 -4.375 -1.677 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.539 -3.428 -3.004 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.777 -3.462 -1.174 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.723 -4.126 -2.527 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.540 -5.151 -1.681 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.318 -2.230 -0.886 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.425 -1.363 -1.977 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.076 -2.325 -0.628 1.00 2.00 H new ATOM 490 N GLN A 31 -5.243 -3.829 -5.938 1.00 7.06 N ATOM 491 CA GLN A 31 -6.362 -3.974 -6.880 1.00 8.67 C ATOM 492 C GLN A 31 -6.308 -5.241 -7.740 1.00 10.90 C ATOM 493 O GLN A 31 -7.306 -5.934 -7.896 1.00 9.63 O ATOM 494 CB GLN A 31 -6.402 -2.791 -7.800 1.00 9.12 C ATOM 495 CG GLN A 31 -7.782 -2.665 -8.518 1.00 10.76 C ATOM 496 CD GLN A 31 -7.979 -1.324 -9.307 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.988 -0.686 -9.101 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.008 -0.978 -10.162 1.00 14.76 N ATOM 0 H GLN A 31 -4.714 -2.969 -6.082 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.256 -4.045 -6.260 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.203 -1.882 -7.233 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.611 -2.882 -8.545 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.896 -3.500 -9.209 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.575 -2.756 -7.775 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.190 -1.576 -10.274 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.087 -0.116 -10.702 1.00 14.76 H new ATOM 507 N ASP A 32 -5.157 -5.620 -8.264 1.00 10.93 N ATOM 508 CA ASP A 32 -4.974 -6.800 -8.966 1.00 14.01 C ATOM 509 C ASP A 32 -5.170 -8.051 -8.182 1.00 14.04 C ATOM 510 O ASP A 32 -5.852 -8.944 -8.683 1.00 13.39 O ATOM 511 CB ASP A 32 -3.557 -6.775 -9.615 1.00 18.01 C ATOM 512 CG ASP A 32 -3.550 -6.048 -10.955 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.657 -5.734 -11.503 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.418 -5.908 -11.515 1.00 26.29 O ATOM 0 H ASP A 32 -4.307 -5.061 -8.188 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.762 -6.834 -9.719 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -2.857 -6.288 -8.936 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.206 -7.797 -9.756 1.00 18.01 H new ATOM 519 N LYS A 33 -4.636 -8.140 -6.970 1.00 14.22 N ATOM 520 CA LYS A 33 -4.888 -9.209 -6.018 1.00 14.00 C ATOM 521 C LYS A 33 -6.235 -9.250 -5.320 1.00 12.37 C ATOM 522 O LYS A 33 -6.735 -10.373 -5.160 1.00 12.17 O ATOM 523 CB LYS A 33 -3.848 -9.288 -4.834 1.00 18.62 C ATOM 524 CG LYS A 33 -2.362 -9.401 -5.304 1.00 24.00 C ATOM 525 CD LYS A 33 -2.059 -10.892 -5.632 1.00 27.61 C ATOM 526 CE LYS A 33 -0.641 -11.242 -6.025 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.458 -12.721 -6.247 1.00 30.06 N ATOM 0 H LYS A 33 -3.989 -7.438 -6.611 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.818 -10.041 -6.719 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.955 -8.401 -4.210 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.088 -10.148 -4.209 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.194 -8.778 -6.183 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.690 -9.041 -4.525 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.325 -11.490 -4.760 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.719 -11.200 -6.443 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.375 -10.705 -6.935 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.043 -10.906 -5.246 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.529 -12.912 -6.514 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.685 -13.234 -5.372 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.091 -13.039 -7.009 1.00 30.06 H new ATOM 541 N GLU A 34 -6.869 -8.166 -4.844 1.00 10.11 N ATOM 542 CA GLU A 34 -7.993 -8.248 -3.990 1.00 10.07 C ATOM 543 C GLU A 34 -9.138 -7.484 -4.567 1.00 9.32 C ATOM 544 O GLU A 34 -10.224 -7.483 -3.985 1.00 11.61 O ATOM 545 CB GLU A 34 -7.700 -7.549 -2.603 1.00 14.77 C ATOM 546 CG GLU A 34 -6.706 -8.423 -1.802 1.00 18.75 C ATOM 547 CD GLU A 34 -7.196 -9.847 -1.454 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.346 -10.071 -1.020 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.376 -10.789 -1.653 1.00 25.19 O ATOM 0 H GLU A 34 -6.587 -7.211 -5.063 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.216 -9.308 -3.872 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.284 -6.554 -2.763 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.626 -7.421 -2.042 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.782 -8.506 -2.373 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.462 -7.906 -0.874 1.00 18.75 H new ATOM 556 N GLY A 35 -8.984 -6.774 -5.751 1.00 7.22 N ATOM 557 CA GLY A 35 -10.108 -6.166 -6.543 1.00 6.29 C ATOM 558 C GLY A 35 -10.597 -4.843 -6.033 1.00 6.93 C ATOM 559 O GLY A 35 -11.606 -4.294 -6.477 1.00 7.41 O ATOM 0 H GLY A 35 -8.070 -6.613 -6.174 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.780 -6.042 -7.575 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.944 -6.865 -6.556 1.00 6.29 H new ATOM 563 N ILE A 36 -9.986 -4.333 -4.981 1.00 5.86 N ATOM 564 CA ILE A 36 -10.385 -3.110 -4.280 1.00 6.07 C ATOM 565 C ILE A 36 -9.994 -1.902 -5.120 1.00 6.36 C ATOM 566 O ILE A 36 -8.853 -1.808 -5.533 1.00 6.18 O ATOM 567 CB ILE A 36 -9.653 -3.041 -2.914 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.922 -4.275 -2.097 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.104 -1.757 -2.174 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.849 -4.675 -1.058 1.00 9.49 C ATOM 0 H ILE A 36 -9.163 -4.772 -4.568 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.463 -3.113 -4.119 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.576 -3.000 -3.074 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.867 -4.135 -1.572 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.059 -5.112 -2.782 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.597 -1.695 -1.211 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.851 -0.883 -2.774 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.182 -1.788 -2.015 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.165 -5.580 -0.538 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.902 -4.860 -1.565 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.722 -3.868 -0.337 1.00 9.49 H new ATOM 582 N PRO A 37 -10.787 -0.875 -5.330 1.00 8.65 N ATOM 583 CA PRO A 37 -10.323 0.344 -6.077 1.00 9.18 C ATOM 584 C PRO A 37 -9.363 1.207 -5.249 1.00 9.85 C ATOM 585 O PRO A 37 -9.647 1.468 -4.084 1.00 8.51 O ATOM 586 CB PRO A 37 -11.600 1.043 -6.434 1.00 11.42 C ATOM 587 CG PRO A 37 -12.585 0.619 -5.435 1.00 9.27 C ATOM 588 CD PRO A 37 -12.235 -0.818 -5.102 1.00 8.33 C ATOM 0 HA PRO A 37 -9.732 0.103 -6.960 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.470 2.125 -6.419 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.924 0.775 -7.440 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.539 1.250 -4.547 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.599 0.695 -5.828 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.490 -1.066 -4.072 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.771 -1.521 -5.740 1.00 8.33 H new ATOM 596 N PRO A 38 -8.302 1.718 -5.864 1.00 8.71 N ATOM 597 CA PRO A 38 -7.371 2.577 -5.166 1.00 9.08 C ATOM 598 C PRO A 38 -7.931 3.841 -4.558 1.00 9.28 C ATOM 599 O PRO A 38 -7.216 4.424 -3.736 1.00 6.50 O ATOM 600 CB PRO A 38 -6.311 2.916 -6.263 1.00 10.31 C ATOM 601 CG PRO A 38 -6.263 1.667 -7.082 1.00 10.81 C ATOM 602 CD PRO A 38 -7.673 1.143 -7.113 1.00 12.00 C ATOM 0 HA PRO A 38 -6.992 2.059 -4.285 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.609 3.778 -6.859 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.340 3.150 -5.827 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.900 1.873 -8.089 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.584 0.937 -6.642 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.200 1.466 -8.011 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.695 0.053 -7.106 1.00 12.00 H new ATOM 610 N ASP A 39 -9.055 4.370 -4.982 1.00 11.20 N ATOM 611 CA ASP A 39 -9.714 5.417 -4.256 1.00 14.96 C ATOM 612 C ASP A 39 -10.125 5.011 -2.867 1.00 13.99 C ATOM 613 O ASP A 39 -9.902 5.780 -1.970 1.00 13.75 O ATOM 614 CB ASP A 39 -10.963 5.975 -4.958 1.00 24.16 C ATOM 615 CG ASP A 39 -10.647 6.659 -6.274 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.913 7.670 -6.255 1.00 34.22 O ATOM 617 OD2 ASP A 39 -11.184 6.166 -7.327 1.00 35.55 O ATOM 0 H ASP A 39 -9.532 4.084 -5.837 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.951 6.194 -4.208 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.666 5.162 -5.137 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.459 6.685 -4.296 1.00 24.16 H new ATOM 622 N GLN A 40 -10.640 3.773 -2.654 1.00 11.60 N ATOM 623 CA GLN A 40 -10.994 3.297 -1.349 1.00 10.76 C ATOM 624 C GLN A 40 -9.789 3.108 -0.416 1.00 8.01 C ATOM 625 O GLN A 40 -9.833 3.473 0.740 1.00 8.96 O ATOM 626 CB GLN A 40 -11.724 1.949 -1.550 1.00 11.14 C ATOM 627 CG GLN A 40 -12.303 1.430 -0.236 1.00 14.85 C ATOM 628 CD GLN A 40 -13.289 0.277 -0.480 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.094 -0.701 0.249 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.352 0.319 -1.286 1.00 18.16 N ATOM 0 H GLN A 40 -10.810 3.099 -3.401 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.623 4.042 -0.862 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.525 2.072 -2.279 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.030 1.215 -1.959 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.495 1.090 0.411 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.810 2.241 0.287 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.506 1.130 -1.885 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.010 -0.460 -1.303 1.00 18.16 H new ATOM 639 N GLN A 41 -8.738 2.564 -0.980 1.00 6.52 N ATOM 640 CA GLN A 41 -7.459 2.232 -0.367 1.00 3.87 C ATOM 641 C GLN A 41 -6.710 3.443 0.154 1.00 4.79 C ATOM 642 O GLN A 41 -6.461 4.431 -0.510 1.00 6.34 O ATOM 643 CB GLN A 41 -6.527 1.446 -1.292 1.00 4.20 C ATOM 644 CG GLN A 41 -7.077 0.138 -1.930 1.00 3.20 C ATOM 645 CD GLN A 41 -6.040 -0.501 -2.810 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.885 -0.660 -2.403 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.372 -0.901 -4.038 1.00 7.13 N ATOM 0 H GLN A 41 -8.750 2.317 -1.970 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.737 1.598 0.475 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.218 2.109 -2.100 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.630 1.192 -0.728 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.374 -0.558 -1.146 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.970 0.360 -2.514 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.325 -0.771 -4.376 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.673 -1.337 -4.639 1.00 7.13 H new ATOM 656 N ARG A 42 -6.072 3.351 1.318 1.00 5.73 N ATOM 657 CA ARG A 42 -4.995 4.199 1.745 1.00 6.97 C ATOM 658 C ARG A 42 -3.923 3.286 2.318 1.00 7.15 C ATOM 659 O ARG A 42 -4.292 2.232 2.856 1.00 7.33 O ATOM 660 CB ARG A 42 -5.319 5.308 2.734 1.00 13.23 C ATOM 661 CG ARG A 42 -5.453 6.684 2.017 1.00 21.27 C ATOM 662 CD ARG A 42 -5.990 7.775 2.985 1.00 26.14 C ATOM 663 NE ARG A 42 -5.909 9.045 2.189 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.268 10.249 2.687 1.00 34.32 C ATOM 665 NH1 ARG A 42 -6.991 10.409 3.791 1.00 35.30 N ATOM 666 NH2 ARG A 42 -5.972 11.316 1.923 1.00 36.39 N ATOM 0 H ARG A 42 -6.314 2.645 2.013 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.683 4.758 0.863 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.248 5.074 3.254 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.536 5.364 3.490 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.483 6.988 1.625 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.125 6.588 1.164 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.013 7.564 3.295 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.388 7.834 3.892 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.568 8.997 1.229 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.308 9.594 4.315 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.228 11.347 4.114 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -5.504 11.187 1.026 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.216 12.254 2.241 1.00 36.39 H new ATOM 680 N LEU A 43 -2.631 3.541 2.260 1.00 4.65 N ATOM 681 CA LEU A 43 -1.615 2.707 2.789 1.00 3.51 C ATOM 682 C LEU A 43 -1.067 3.492 4.016 1.00 5.56 C ATOM 683 O LEU A 43 -0.708 4.659 4.003 1.00 4.19 O ATOM 684 CB LEU A 43 -0.428 2.350 1.833 1.00 3.74 C ATOM 685 CG LEU A 43 -0.724 1.786 0.446 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.499 1.164 -0.147 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.920 0.715 0.491 1.00 6.41 C ATOM 0 H LEU A 43 -2.262 4.382 1.817 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.057 1.735 3.009 1.00 3.51 H new ATOM 0 HB2 LEU A 43 0.166 3.254 1.698 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.203 1.628 2.351 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.036 2.619 -0.184 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.264 0.769 -1.135 1.00 9.55 H new ATOM 0 HD12 LEU A 43 1.284 1.916 -0.234 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.843 0.353 0.495 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.105 0.333 -0.513 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.645 -0.110 1.148 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.823 1.194 0.869 1.00 6.41 H new ATOM 699 N ILE A 44 -1.055 2.767 5.162 1.00 4.58 N ATOM 700 CA ILE A 44 -0.654 3.204 6.478 1.00 5.55 C ATOM 701 C ILE A 44 0.539 2.455 6.849 1.00 5.46 C ATOM 702 O ILE A 44 0.677 1.303 6.539 1.00 6.04 O ATOM 703 CB ILE A 44 -1.729 3.031 7.509 1.00 6.80 C ATOM 704 CG1 ILE A 44 -3.021 3.710 7.033 1.00 10.31 C ATOM 705 CG2 ILE A 44 -1.284 3.456 8.901 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.866 5.238 6.862 1.00 13.90 C ATOM 0 H ILE A 44 -1.352 1.791 5.166 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.452 4.275 6.443 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.942 1.967 7.614 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.328 3.272 6.083 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.817 3.508 7.749 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -2.103 3.309 9.605 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.428 2.855 9.209 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -1.002 4.509 8.887 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.811 5.664 6.524 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.588 5.685 7.817 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.090 5.445 6.125 1.00 13.90 H new ATOM 718 N PHE A 45 1.553 3.119 7.382 1.00 6.75 N ATOM 719 CA PHE A 45 2.716 2.373 7.769 1.00 4.70 C ATOM 720 C PHE A 45 3.444 3.243 8.776 1.00 6.34 C ATOM 721 O PHE A 45 3.700 4.405 8.471 1.00 5.45 O ATOM 722 CB PHE A 45 3.713 2.029 6.587 1.00 5.51 C ATOM 723 CG PHE A 45 5.046 1.439 7.014 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.051 0.261 7.747 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.229 2.152 6.815 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.291 -0.256 8.136 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.403 1.701 7.372 1.00 6.64 C ATOM 728 CZ PHE A 45 7.452 0.472 7.973 1.00 6.84 C ATOM 0 H PHE A 45 1.588 4.125 7.547 1.00 6.75 H new ATOM 0 HA PHE A 45 2.387 1.409 8.156 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.223 1.327 5.913 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.903 2.939 6.017 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.130 -0.239 8.008 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.223 3.056 6.225 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.341 -1.243 8.572 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.289 2.318 7.335 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.395 0.074 8.318 1.00 6.84 H new ATOM 738 N ALA A 46 3.679 2.706 9.954 1.00 6.53 N ATOM 739 CA ALA A 46 4.727 3.064 10.918 1.00 7.15 C ATOM 740 C ALA A 46 4.651 4.527 11.262 1.00 9.00 C ATOM 741 O ALA A 46 5.584 5.313 11.248 1.00 11.15 O ATOM 742 CB ALA A 46 6.110 2.709 10.399 1.00 8.99 C ATOM 0 H ALA A 46 3.099 1.942 10.302 1.00 6.53 H new ATOM 0 HA ALA A 46 4.555 2.482 11.823 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.859 2.989 11.140 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.165 1.636 10.214 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.299 3.247 9.470 1.00 8.99 H new ATOM 748 N GLY A 47 3.431 5.001 11.730 1.00 9.35 N ATOM 749 CA GLY A 47 3.276 6.362 12.124 1.00 11.68 C ATOM 750 C GLY A 47 3.029 7.378 11.016 1.00 11.14 C ATOM 751 O GLY A 47 3.130 8.577 11.260 1.00 13.93 O ATOM 0 H GLY A 47 2.590 4.431 11.822 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.445 6.419 12.827 1.00 11.68 H new ATOM 0 HA3 GLY A 47 4.173 6.662 12.665 1.00 11.68 H new ATOM 755 N LYS A 48 2.876 6.864 9.747 1.00 10.47 N ATOM 756 CA LYS A 48 2.730 7.712 8.533 1.00 8.82 C ATOM 757 C LYS A 48 1.673 7.210 7.584 1.00 7.68 C ATOM 758 O LYS A 48 1.299 5.977 7.682 1.00 6.47 O ATOM 759 CB LYS A 48 4.098 7.720 7.781 1.00 9.74 C ATOM 760 CG LYS A 48 5.311 7.985 8.586 1.00 14.14 C ATOM 761 CD LYS A 48 6.578 8.440 7.773 1.00 16.32 C ATOM 762 CE LYS A 48 7.887 8.333 8.605 1.00 20.04 C ATOM 763 NZ LYS A 48 9.017 8.365 7.693 1.00 23.92 N ATOM 0 H LYS A 48 2.852 5.863 9.551 1.00 10.47 H new ATOM 0 HA LYS A 48 2.428 8.707 8.861 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.221 6.753 7.293 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.045 8.470 6.992 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.077 8.755 9.321 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.562 7.081 9.141 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.670 7.827 6.876 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.444 9.470 7.443 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.952 9.156 9.317 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.893 7.409 9.184 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.902 8.294 8.234 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.951 7.566 7.031 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 9.008 9.258 7.160 1.00 23.92 H new ATOM 777 N GLN A 49 1.161 8.092 6.747 1.00 8.89 N ATOM 778 CA GLN A 49 0.354 7.849 5.625 1.00 7.18 C ATOM 779 C GLN A 49 1.164 7.981 4.365 1.00 8.23 C ATOM 780 O GLN A 49 1.779 9.006 4.218 1.00 9.70 O ATOM 781 CB GLN A 49 -0.891 8.731 5.689 1.00 11.67 C ATOM 782 CG GLN A 49 -2.046 8.377 4.722 1.00 15.82 C ATOM 783 CD GLN A 49 -3.138 9.492 4.794 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.996 9.463 5.674 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.109 10.472 3.895 1.00 20.67 N ATOM 0 H GLN A 49 1.333 9.089 6.872 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.012 6.822 5.621 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.278 8.699 6.707 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.589 9.760 5.495 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.668 8.287 3.703 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.477 7.412 4.989 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.390 10.480 3.172 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.806 11.216 3.929 1.00 20.67 H new ATOM 794 N LEU A 50 1.167 6.968 3.446 1.00 6.51 N ATOM 795 CA LEU A 50 1.933 6.978 2.212 1.00 7.41 C ATOM 796 C LEU A 50 1.216 7.616 1.039 1.00 8.27 C ATOM 797 O LEU A 50 0.073 7.312 0.785 1.00 8.34 O ATOM 798 CB LEU A 50 2.503 5.594 1.890 1.00 7.13 C ATOM 799 CG LEU A 50 2.934 4.751 3.132 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.484 3.436 2.725 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.945 5.401 4.061 1.00 9.11 C ATOM 0 H LEU A 50 0.618 6.117 3.568 1.00 6.51 H new ATOM 0 HA LEU A 50 2.780 7.639 2.394 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.756 5.032 1.330 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.366 5.717 1.236 1.00 7.13 H new ATOM 0 HG LEU A 50 2.004 4.653 3.692 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.775 2.873 3.612 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.726 2.879 2.174 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.356 3.587 2.089 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.169 4.725 4.886 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.860 5.616 3.510 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.532 6.330 4.455 1.00 9.11 H new ATOM 813 N GLU A 51 1.907 8.533 0.358 1.00 9.43 N ATOM 814 CA GLU A 51 1.447 9.439 -0.608 1.00 11.90 C ATOM 815 C GLU A 51 1.776 9.036 -1.989 1.00 11.49 C ATOM 816 O GLU A 51 2.908 8.660 -2.281 1.00 9.88 O ATOM 817 CB GLU A 51 2.071 10.810 -0.263 1.00 16.56 C ATOM 818 CG GLU A 51 1.701 11.944 -1.261 1.00 26.06 C ATOM 819 CD GLU A 51 2.423 13.272 -0.953 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.095 13.925 0.044 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.376 13.625 -1.761 1.00 32.13 O ATOM 0 H GLU A 51 2.909 8.642 0.513 1.00 9.43 H new ATOM 0 HA GLU A 51 0.358 9.476 -0.581 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.751 11.102 0.737 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.156 10.706 -0.233 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.951 11.626 -2.273 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.624 12.107 -1.235 1.00 26.06 H new ATOM 828 N ASP A 52 0.762 8.949 -2.866 1.00 12.71 N ATOM 829 CA ASP A 52 0.773 8.298 -4.162 1.00 16.56 C ATOM 830 C ASP A 52 2.006 8.495 -5.033 1.00 15.83 C ATOM 831 O ASP A 52 2.605 7.476 -5.445 1.00 17.21 O ATOM 832 CB ASP A 52 -0.516 8.750 -4.955 1.00 21.05 C ATOM 833 CG ASP A 52 -1.830 8.753 -4.208 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.896 9.379 -3.133 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.714 8.032 -4.715 1.00 25.82 O ATOM 0 H ASP A 52 -0.146 9.366 -2.661 1.00 12.71 H new ATOM 0 HA ASP A 52 0.790 7.231 -3.939 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.342 9.757 -5.333 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.623 8.098 -5.822 1.00 21.05 H new ATOM 840 N GLY A 53 2.403 9.717 -5.304 1.00 15.00 N ATOM 841 CA GLY A 53 3.470 9.998 -6.233 1.00 11.77 C ATOM 842 C GLY A 53 4.927 9.803 -5.804 1.00 11.10 C ATOM 843 O GLY A 53 5.845 9.840 -6.617 1.00 11.25 O ATOM 0 H GLY A 53 1.991 10.549 -4.882 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.305 9.378 -7.114 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.361 11.036 -6.549 1.00 11.77 H new ATOM 847 N ARG A 54 5.104 9.579 -4.525 1.00 8.53 N ATOM 848 CA ARG A 54 6.328 9.172 -3.934 1.00 9.05 C ATOM 849 C ARG A 54 6.626 7.667 -3.976 1.00 8.96 C ATOM 850 O ARG A 54 5.680 6.868 -4.013 1.00 11.60 O ATOM 851 CB ARG A 54 6.464 9.463 -2.375 1.00 7.97 C ATOM 852 CG ARG A 54 5.854 10.778 -2.002 1.00 9.62 C ATOM 853 CD ARG A 54 6.343 11.310 -0.656 1.00 12.20 C ATOM 854 NE ARG A 54 5.371 12.333 -0.158 1.00 18.23 N ATOM 855 CZ ARG A 54 5.539 13.076 0.958 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.571 12.869 1.743 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.657 14.012 1.256 1.00 23.38 N ATOM 0 H ARG A 54 4.352 9.685 -3.845 1.00 8.53 H new ATOM 0 HA ARG A 54 7.003 9.763 -4.554 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.980 8.665 -1.812 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.517 9.458 -2.094 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.081 11.509 -2.778 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.770 10.672 -1.971 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.433 10.495 0.062 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.334 11.752 -0.762 1.00 12.20 H new ATOM 0 HE ARG A 54 4.520 12.480 -0.700 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.251 12.144 1.512 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.693 13.433 2.584 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.855 14.170 0.645 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.777 14.577 2.097 1.00 23.38 H new ATOM 871 N THR A 55 7.931 7.240 -3.994 1.00 9.05 N ATOM 872 CA THR A 55 8.273 5.833 -4.128 1.00 9.03 C ATOM 873 C THR A 55 8.413 5.133 -2.800 1.00 8.15 C ATOM 874 O THR A 55 8.475 5.751 -1.746 1.00 5.91 O ATOM 875 CB THR A 55 9.462 5.634 -5.014 1.00 11.15 C ATOM 876 OG1 THR A 55 10.721 6.150 -4.488 1.00 11.95 O ATOM 877 CG2 THR A 55 9.203 6.396 -6.366 1.00 11.71 C ATOM 0 H THR A 55 8.735 7.863 -3.917 1.00 9.05 H new ATOM 0 HA THR A 55 7.428 5.353 -4.621 1.00 9.03 H new ATOM 0 HB THR A 55 9.569 4.554 -5.118 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.307 5.402 -4.249 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.059 6.264 -7.028 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.309 5.995 -6.844 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.061 7.458 -6.164 1.00 11.71 H new ATOM 885 N LEU A 56 8.437 3.758 -2.855 1.00 6.91 N ATOM 886 CA LEU A 56 8.694 2.930 -1.712 1.00 8.29 C ATOM 887 C LEU A 56 10.013 3.204 -1.023 1.00 8.05 C ATOM 888 O LEU A 56 10.033 3.315 0.203 1.00 10.17 O ATOM 889 CB LEU A 56 8.574 1.476 -2.123 1.00 6.60 C ATOM 890 CG LEU A 56 7.116 0.992 -2.408 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.012 -0.247 -3.262 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.425 0.763 -1.062 1.00 8.64 C ATOM 0 H LEU A 56 8.274 3.232 -3.713 1.00 6.91 H new ATOM 0 HA LEU A 56 7.943 3.176 -0.962 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.176 1.315 -3.017 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.000 0.854 -1.336 1.00 6.60 H new ATOM 0 HG LEU A 56 6.629 1.772 -2.993 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.962 -0.504 -3.404 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.474 -0.061 -4.231 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.524 -1.073 -2.769 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.403 0.424 -1.231 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.970 0.006 -0.497 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.409 1.695 -0.498 1.00 8.64 H new ATOM 904 N SER A 57 11.119 3.361 -1.775 1.00 8.92 N ATOM 905 CA SER A 57 12.399 3.861 -1.326 1.00 9.00 C ATOM 906 C SER A 57 12.431 5.164 -0.609 1.00 9.44 C ATOM 907 O SER A 57 13.157 5.356 0.381 1.00 10.91 O ATOM 908 CB SER A 57 13.418 3.931 -2.512 1.00 10.32 C ATOM 909 OG SER A 57 13.023 4.757 -3.543 1.00 13.59 O ATOM 0 H SER A 57 11.126 3.124 -2.767 1.00 8.92 H new ATOM 0 HA SER A 57 12.673 3.122 -0.573 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.379 4.276 -2.132 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.573 2.926 -2.904 1.00 10.32 H new ATOM 0 HG SER A 57 13.706 4.753 -4.246 1.00 13.59 H new ATOM 915 N ASP A 58 11.568 6.154 -0.959 1.00 9.11 N ATOM 916 CA ASP A 58 11.459 7.395 -0.301 1.00 7.91 C ATOM 917 C ASP A 58 10.976 7.193 1.125 1.00 9.12 C ATOM 918 O ASP A 58 11.336 7.936 2.018 1.00 8.61 O ATOM 919 CB ASP A 58 10.443 8.380 -1.042 1.00 8.41 C ATOM 920 CG ASP A 58 10.948 8.827 -2.406 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.190 8.929 -2.445 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.143 9.014 -3.312 1.00 11.70 O ATOM 0 H ASP A 58 10.923 6.063 -1.744 1.00 9.11 H new ATOM 0 HA ASP A 58 12.452 7.845 -0.310 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.481 7.881 -1.161 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.272 9.257 -0.417 1.00 8.41 H new ATOM 927 N TYR A 59 10.115 6.148 1.375 1.00 7.97 N ATOM 928 CA TYR A 59 9.695 5.905 2.751 1.00 8.45 C ATOM 929 C TYR A 59 10.601 4.894 3.469 1.00 10.98 C ATOM 930 O TYR A 59 10.374 4.477 4.592 1.00 12.95 O ATOM 931 CB TYR A 59 8.240 5.311 2.748 1.00 7.94 C ATOM 932 CG TYR A 59 7.271 6.343 2.337 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.068 7.413 3.229 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.609 6.319 1.110 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.133 8.405 2.915 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.789 7.406 0.777 1.00 6.52 C ATOM 937 CZ TYR A 59 5.489 8.410 1.680 1.00 6.76 C ATOM 938 OH TYR A 59 4.541 9.445 1.329 1.00 7.63 O ATOM 0 H TYR A 59 9.734 5.513 0.674 1.00 7.97 H new ATOM 0 HA TYR A 59 9.748 6.859 3.275 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.188 4.461 2.068 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.988 4.940 3.742 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.630 7.468 4.149 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.725 5.485 0.434 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.908 9.175 3.638 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.377 7.462 -0.220 1.00 6.52 H new ATOM 0 HH TYR A 59 4.782 10.278 1.785 1.00 7.63 H new ATOM 948 N ASN A 60 11.729 4.444 2.871 1.00 12.38 N ATOM 949 CA ASN A 60 12.653 3.496 3.506 1.00 13.94 C ATOM 950 C ASN A 60 11.978 2.194 3.752 1.00 14.16 C ATOM 951 O ASN A 60 11.991 1.587 4.834 1.00 14.26 O ATOM 952 CB ASN A 60 13.400 4.013 4.781 1.00 19.23 C ATOM 953 CG ASN A 60 14.722 3.274 5.172 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.744 3.308 4.507 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.687 2.591 6.321 1.00 24.09 N ATOM 0 H ASN A 60 12.017 4.732 1.936 1.00 12.38 H new ATOM 0 HA ASN A 60 13.456 3.363 2.781 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.631 5.068 4.635 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.714 3.951 5.625 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.517 2.095 6.645 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.830 2.566 6.873 1.00 24.09 H new ATOM 962 N ILE A 61 11.303 1.660 2.683 1.00 11.08 N ATOM 963 CA ILE A 61 10.551 0.399 2.795 1.00 11.78 C ATOM 964 C ILE A 61 11.350 -0.730 2.217 1.00 13.74 C ATOM 965 O ILE A 61 11.901 -0.683 1.129 1.00 14.60 O ATOM 966 CB ILE A 61 9.134 0.463 2.220 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.287 1.495 3.065 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.382 -0.921 2.250 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.966 1.777 2.377 1.00 11.42 C ATOM 0 H ILE A 61 11.274 2.087 1.757 1.00 11.08 H new ATOM 0 HA ILE A 61 10.401 0.215 3.859 1.00 11.78 H new ATOM 0 HB ILE A 61 9.232 0.763 1.177 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.107 1.097 4.064 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.847 2.422 3.187 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.384 -0.802 1.828 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.940 -1.651 1.663 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.301 -1.269 3.280 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.392 2.489 2.969 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.153 2.195 1.388 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.402 0.850 2.278 1.00 11.42 H new ATOM 981 N GLN A 62 11.477 -1.765 3.046 1.00 13.97 N ATOM 982 CA GLN A 62 12.617 -2.698 2.916 1.00 15.52 C ATOM 983 C GLN A 62 12.040 -4.088 2.736 1.00 13.94 C ATOM 984 O GLN A 62 10.862 -4.309 3.040 1.00 12.15 O ATOM 985 CB GLN A 62 13.478 -2.660 4.143 1.00 19.53 C ATOM 986 CG GLN A 62 14.194 -1.255 4.299 1.00 26.38 C ATOM 987 CD GLN A 62 15.329 -0.976 3.276 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.290 -0.109 2.394 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.435 -1.705 3.431 1.00 32.71 N ATOM 0 H GLN A 62 10.827 -1.984 3.801 1.00 13.97 H new ATOM 0 HA GLN A 62 13.240 -2.417 2.067 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.868 -2.860 5.024 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.228 -3.449 4.088 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.443 -0.470 4.208 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.608 -1.185 5.305 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.476 -2.422 4.155 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.240 -1.546 2.825 1.00 32.71 H new ATOM 998 N LYS A 63 12.782 -5.042 2.177 1.00 11.73 N ATOM 999 CA LYS A 63 12.263 -6.417 1.854 1.00 11.97 C ATOM 1000 C LYS A 63 11.608 -7.189 2.989 1.00 10.41 C ATOM 1001 O LYS A 63 12.074 -7.136 4.150 1.00 9.59 O ATOM 1002 CB LYS A 63 13.252 -7.363 1.163 1.00 13.73 C ATOM 1003 CG LYS A 63 14.461 -7.788 2.136 1.00 16.98 C ATOM 1004 CD LYS A 63 15.538 -8.582 1.373 1.00 20.19 C ATOM 1005 CE LYS A 63 16.289 -7.697 0.381 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.351 -8.457 -0.384 1.00 25.97 N ATOM 0 H LYS A 63 13.762 -4.908 1.926 1.00 11.73 H new ATOM 0 HA LYS A 63 11.487 -6.125 1.146 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.725 -8.257 0.828 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.656 -6.879 0.274 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.907 -6.896 2.577 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.075 -8.391 2.958 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.243 -9.015 2.083 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.072 -9.411 0.841 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.579 -7.263 -0.323 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.754 -6.869 0.917 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.832 -7.813 -1.044 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.045 -8.850 0.283 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.907 -9.231 -0.918 1.00 25.97 H new ATOM 1020 N GLU A 64 10.424 -7.831 2.747 1.00 10.04 N ATOM 1021 CA GLU A 64 9.641 -8.630 3.707 1.00 10.94 C ATOM 1022 C GLU A 64 9.091 -7.780 4.816 1.00 9.74 C ATOM 1023 O GLU A 64 8.605 -8.283 5.808 1.00 9.42 O ATOM 1024 CB GLU A 64 10.433 -9.825 4.311 1.00 18.31 C ATOM 1025 CG GLU A 64 11.086 -10.659 3.176 1.00 24.16 C ATOM 1026 CD GLU A 64 11.846 -11.791 3.838 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.045 -11.564 4.167 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.234 -12.963 3.913 1.00 31.72 O ATOM 0 H GLU A 64 9.980 -7.795 1.829 1.00 10.04 H new ATOM 0 HA GLU A 64 8.818 -9.045 3.126 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.201 -9.456 4.990 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.765 -10.455 4.898 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.327 -11.049 2.498 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.757 -10.040 2.580 1.00 24.16 H new ATOM 1035 N SER A 65 8.966 -6.467 4.548 1.00 6.85 N ATOM 1036 CA SER A 65 8.163 -5.508 5.249 1.00 6.90 C ATOM 1037 C SER A 65 6.633 -5.583 5.046 1.00 4.72 C ATOM 1038 O SER A 65 6.085 -5.952 4.042 1.00 3.91 O ATOM 1039 CB SER A 65 8.636 -4.056 5.003 1.00 7.28 C ATOM 1040 OG SER A 65 8.139 -3.171 6.046 1.00 10.56 O ATOM 0 H SER A 65 9.472 -6.039 3.772 1.00 6.85 H new ATOM 0 HA SER A 65 8.328 -5.802 6.285 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.725 -4.022 4.978 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.284 -3.713 4.030 1.00 7.28 H new ATOM 0 HG SER A 65 8.449 -2.257 5.875 1.00 10.56 H new ATOM 1046 N THR A 66 5.951 -5.149 6.178 1.00 4.48 N ATOM 1047 CA THR A 66 4.550 -5.194 6.353 1.00 3.80 C ATOM 1048 C THR A 66 3.977 -3.784 6.278 1.00 4.60 C ATOM 1049 O THR A 66 4.318 -2.980 7.100 1.00 5.33 O ATOM 1050 CB THR A 66 4.104 -5.775 7.646 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.467 -7.135 7.663 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.579 -5.875 7.851 1.00 3.40 C ATOM 0 H THR A 66 6.436 -4.756 6.985 1.00 4.48 H new ATOM 0 HA THR A 66 4.189 -5.842 5.555 1.00 3.80 H new ATOM 0 HB THR A 66 4.548 -5.116 8.392 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.183 -7.539 8.510 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.371 -6.313 8.827 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.139 -4.879 7.799 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.148 -6.504 7.072 1.00 3.40 H new ATOM 1060 N LEU A 67 3.153 -3.470 5.300 1.00 4.17 N ATOM 1061 CA LEU A 67 2.412 -2.258 5.347 1.00 3.85 C ATOM 1062 C LEU A 67 0.953 -2.574 5.752 1.00 3.80 C ATOM 1063 O LEU A 67 0.543 -3.732 5.961 1.00 5.54 O ATOM 1064 CB LEU A 67 2.450 -1.587 3.947 1.00 7.18 C ATOM 1065 CG LEU A 67 3.793 -1.289 3.284 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.525 -0.335 2.085 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.815 -0.617 4.226 1.00 11.66 C ATOM 0 H LEU A 67 2.990 -4.044 4.473 1.00 4.17 H new ATOM 0 HA LEU A 67 2.845 -1.577 6.080 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.885 -2.224 3.266 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.909 -0.644 4.024 1.00 7.18 H new ATOM 0 HG LEU A 67 4.228 -2.241 2.979 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.467 -0.102 1.588 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.852 -0.820 1.378 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.068 0.586 2.448 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.744 -0.436 3.685 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.412 0.331 4.583 1.00 11.66 H new ATOM 0 HD23 LEU A 67 5.011 -1.271 5.076 1.00 11.66 H new ATOM 1079 N HIS A 68 0.210 -1.517 6.167 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.192 -1.630 6.537 1.00 4.17 C ATOM 1081 C HIS A 68 -2.074 -0.932 5.531 1.00 5.32 C ATOM 1082 O HIS A 68 -1.700 0.051 4.888 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.417 -1.179 7.977 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.903 -2.102 9.048 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.185 -2.954 8.954 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.340 -2.148 10.333 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.295 -3.590 10.166 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.625 -3.163 10.984 1.00 16.30 N ATOM 0 H HIS A 68 0.581 -0.571 6.249 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.483 -2.680 6.508 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.946 -0.205 8.109 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.487 -1.039 8.129 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.099 -1.518 10.773 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.037 -4.337 10.407 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.795 -3.506 11.929 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.261 -1.552 5.243 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.246 -0.994 4.325 1.00 3.97 C ATOM 1098 C LEU A 69 -5.548 -0.704 5.106 1.00 5.07 C ATOM 1099 O LEU A 69 -6.013 -1.486 5.916 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.514 -2.162 3.308 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.527 -1.950 2.206 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.037 -0.888 1.221 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.782 -3.190 1.455 1.00 9.96 C ATOM 0 H LEU A 69 -3.538 -2.445 5.650 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.915 -0.073 3.846 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.564 -2.415 2.838 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.828 -3.034 3.882 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.450 -1.625 2.686 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.780 -0.750 0.435 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.886 0.054 1.747 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.095 -1.210 0.777 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.515 -2.997 0.672 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.853 -3.540 1.004 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.167 -3.953 2.132 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.006 0.549 4.923 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.194 1.015 5.550 1.00 6.26 C ATOM 1117 C VAL A 70 -8.170 1.371 4.438 1.00 9.22 C ATOM 1118 O VAL A 70 -7.897 2.029 3.490 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.907 2.249 6.431 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -5.961 1.829 7.598 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.308 3.457 5.695 1.00 8.54 C ATOM 0 H VAL A 70 -5.544 1.241 4.333 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.608 0.247 6.204 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.878 2.588 6.793 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.752 2.695 8.227 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.442 1.054 8.195 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.027 1.444 7.189 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.144 4.270 6.403 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.358 3.173 5.243 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.996 3.787 4.917 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.366 0.759 4.518 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.312 0.886 3.495 1.00 16.06 C ATOM 1133 C LEU A 71 -11.521 1.687 3.927 1.00 18.09 C ATOM 1134 O LEU A 71 -12.076 1.460 4.993 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.779 -0.485 2.966 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.613 -1.453 2.531 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.129 -2.741 1.975 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -8.832 -0.824 1.420 1.00 19.57 C ATOM 0 H LEU A 71 -9.662 0.178 5.302 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.805 1.423 2.693 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.371 -0.975 3.739 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.438 -0.325 2.113 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.014 -1.637 3.423 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -9.290 -3.376 1.689 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -10.728 -3.250 2.731 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -10.746 -2.538 1.099 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.026 -1.492 1.118 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.490 -0.643 0.570 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.411 0.122 1.761 1.00 19.57 H new ATOM 1150 N ARG A 72 -12.037 2.671 3.162 1.00 21.47 N ATOM 1151 CA ARG A 72 -13.231 3.410 3.518 1.00 25.83 C ATOM 1152 C ARG A 72 -13.858 4.079 2.302 1.00 27.74 C ATOM 1153 O ARG A 72 -13.190 4.470 1.331 1.00 30.65 O ATOM 1154 CB ARG A 72 -12.897 4.547 4.497 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.203 5.800 4.038 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.838 5.623 3.407 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.368 6.942 2.960 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.683 7.182 1.855 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.379 6.181 1.025 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.365 8.412 1.570 1.00 35.02 N ATOM 0 H ARG A 72 -11.622 2.965 2.278 1.00 21.47 H new ATOM 0 HA ARG A 72 -13.914 2.685 3.960 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -13.836 4.855 4.957 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.282 4.115 5.286 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.849 6.304 3.319 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.099 6.466 4.895 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.140 5.193 4.125 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.894 4.933 2.565 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.589 7.741 3.554 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.675 5.230 1.243 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.850 6.368 0.173 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.644 9.169 2.194 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.837 8.619 0.722 1.00 35.02 H new ATOM 1174 N LEU A 73 -15.236 4.271 2.419 1.00 28.93 N ATOM 1175 CA LEU A 73 -16.036 5.017 1.475 1.00 30.76 C ATOM 1176 C LEU A 73 -15.601 6.491 1.266 1.00 32.18 C ATOM 1177 O LEU A 73 -14.959 7.053 2.145 1.00 32.31 O ATOM 1178 CB LEU A 73 -17.549 5.008 1.883 1.00 30.53 C ATOM 1179 CG LEU A 73 -18.223 3.633 2.058 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -19.783 3.831 1.894 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.735 2.512 1.070 1.00 29.11 C ATOM 0 H LEU A 73 -15.780 3.890 3.193 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.877 4.497 0.530 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -17.649 5.555 2.820 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -18.106 5.564 1.128 1.00 30.53 H new ATOM 0 HG LEU A 73 -17.943 3.276 3.049 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -20.286 2.871 2.013 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -20.143 4.526 2.652 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -19.997 4.232 0.903 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -18.271 1.586 1.277 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.930 2.822 0.043 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.665 2.350 1.203 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.008 7.215 0.185 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.625 8.604 0.030 1.00 35.33 C ATOM 1195 C ARG A 74 -16.135 9.513 1.200 1.00 36.22 C ATOM 1196 O ARG A 74 -17.195 9.310 1.778 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.062 9.307 -1.263 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.753 8.487 -2.493 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.291 8.285 -2.887 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.265 7.435 -4.141 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.086 7.965 -5.331 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.570 9.146 -5.564 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.277 7.147 -6.352 1.00 41.93 N ATOM 0 H ARG A 74 -16.591 6.847 -0.567 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.540 8.505 0.016 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.133 9.507 -1.222 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -15.561 10.272 -1.337 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.198 7.502 -2.355 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.263 8.951 -3.337 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -13.807 9.245 -3.066 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.742 7.796 -2.082 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.390 6.426 -4.060 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.270 9.734 -4.786 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.468 9.478 -6.523 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.545 6.177 -6.185 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.157 7.486 -7.306 1.00 41.93 H new ATOM 1217 N GLY A 75 -15.365 10.547 1.668 1.00 36.31 N ATOM 1218 CA GLY A 75 -15.767 11.443 2.742 1.00 36.07 C ATOM 1219 C GLY A 75 -14.775 11.390 3.886 1.00 36.16 C ATOM 1220 O GLY A 75 -14.781 12.141 4.810 1.00 36.26 O ATOM 0 H GLY A 75 -14.443 10.762 1.289 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -15.838 12.463 2.364 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -16.758 11.166 3.101 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.800 10.567 3.752 1.00 36.05 N ATOM 1225 CA GLY A 76 -12.621 10.533 4.557 1.00 36.19 C ATOM 1226 C GLY A 76 -11.405 9.763 3.948 1.00 36.20 C ATOM 1227 O GLY A 76 -10.804 8.894 4.670 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.031 10.121 2.790 1.00 0.00 O ATOM 0 H GLY A 76 -13.799 9.848 3.029 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -12.313 11.559 4.760 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.871 10.079 5.516 1.00 36.19 H new TER 1232 GLY A 76