USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 586 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 180:sc= 0.00191 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.09 K(o=1.1,f=-0.44) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= -0.0805 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -170:sc= 1.15 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 148:sc= 1.04 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 168:sc= 2.37 (180deg=2.29) USER MOD Single : A 2 GLN : amide:sc= -0.445 K(o=-0.44,f=-3.2!) USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 1.26 (180deg=0.865) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 1.43 (180deg=1.34) USER MOD Single : A 29 LYS NZ :NH3+ -150:sc= 1.29 (180deg=1.27) USER MOD Single : A 31 GLN : amide:sc= -0.225 K(o=-0.22,f=-2.4!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 41 GLN : amide:sc= 1.76 K(o=1.8,f=-2.6!) 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=-0.039) USER MOD Single : A 55 THR OG1 : rot -41:sc= 1.31 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.0623 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 62 GLN : amide:sc= 0.482 X(o=0.48,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 64:sc= 1.19 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.108 K(o=-0.11,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.692 -7.391 -4.534 1.00 9.67 N ATOM 2 CA MET A 1 11.688 -7.849 -3.086 1.00 10.38 C ATOM 3 C MET A 1 10.313 -7.909 -2.499 1.00 9.62 C ATOM 4 O MET A 1 9.339 -7.376 -3.088 1.00 9.62 O ATOM 5 CB MET A 1 12.506 -6.798 -2.303 1.00 13.77 C ATOM 6 CG MET A 1 11.789 -5.455 -2.066 1.00 16.29 C ATOM 7 SD MET A 1 12.935 -4.221 -1.264 1.00 17.17 S ATOM 8 CE MET A 1 11.610 -2.960 -1.152 1.00 16.11 C ATOM 0 H1 MET A 1 12.666 -7.173 -4.826 1.00 9.67 H new ATOM 0 H2 MET A 1 11.310 -8.146 -5.138 1.00 9.67 H new ATOM 0 H3 MET A 1 11.103 -6.539 -4.630 1.00 9.67 H new ATOM 0 HA MET A 1 12.102 -8.856 -3.028 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.781 -7.221 -1.337 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.433 -6.607 -2.843 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.428 -5.059 -3.015 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.916 -5.611 -1.433 1.00 16.29 H new ATOM 0 HE1 MET A 1 12.006 -2.056 -0.690 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.245 -2.726 -2.152 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.790 -3.347 -0.547 1.00 16.11 H new ATOM 20 N GLN A 2 10.188 -8.615 -1.436 1.00 9.27 N ATOM 21 CA GLN A 2 8.899 -8.994 -0.999 1.00 9.07 C ATOM 22 C GLN A 2 8.453 -8.170 0.164 1.00 8.72 C ATOM 23 O GLN A 2 9.143 -8.135 1.200 1.00 8.22 O ATOM 24 CB GLN A 2 8.785 -10.524 -0.665 1.00 14.46 C ATOM 25 CG GLN A 2 7.364 -11.110 -1.013 1.00 17.01 C ATOM 26 CD GLN A 2 7.112 -11.140 -2.573 1.00 20.10 C ATOM 27 OE1 GLN A 2 5.922 -11.024 -2.919 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.079 -11.209 -3.456 1.00 19.49 N ATOM 0 H GLN A 2 10.961 -8.941 -0.855 1.00 9.27 H new ATOM 0 HA GLN A 2 8.232 -8.804 -1.840 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.547 -11.072 -1.219 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.989 -10.678 0.395 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.278 -12.119 -0.611 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.594 -10.508 -0.531 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.046 -11.304 -3.147 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.864 -11.168 -4.452 1.00 19.49 H new ATOM 37 N ILE A 3 7.254 -7.502 0.053 1.00 5.87 N ATOM 38 CA ILE A 3 6.741 -6.812 1.223 1.00 5.07 C ATOM 39 C ILE A 3 5.298 -7.380 1.464 1.00 4.01 C ATOM 40 O ILE A 3 4.634 -7.950 0.631 1.00 4.61 O ATOM 41 CB ILE A 3 6.591 -5.247 1.088 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.615 -4.855 -0.080 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.999 -4.670 1.106 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.314 -3.364 -0.127 1.00 10.83 C ATOM 0 H ILE A 3 6.680 -7.444 -0.788 1.00 5.87 H new ATOM 0 HA ILE A 3 7.460 -6.980 2.025 1.00 5.07 H new ATOM 0 HB ILE A 3 6.074 -4.777 1.924 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.052 -5.162 -1.030 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.681 -5.405 0.034 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.949 -3.585 1.015 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.488 -4.933 2.044 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.570 -5.078 0.272 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.635 -3.156 -0.954 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.849 -3.057 0.810 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.242 -2.810 -0.271 1.00 10.83 H new ATOM 56 N PHE A 4 4.766 -7.257 2.715 1.00 4.55 N ATOM 57 CA PHE A 4 3.474 -7.786 3.166 1.00 4.68 C ATOM 58 C PHE A 4 2.510 -6.615 3.414 1.00 5.30 C ATOM 59 O PHE A 4 2.892 -5.629 4.044 1.00 5.58 O ATOM 60 CB PHE A 4 3.487 -8.597 4.515 1.00 4.83 C ATOM 61 CG PHE A 4 4.637 -9.540 4.568 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.814 -10.583 3.639 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.698 -9.231 5.441 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.995 -11.339 3.655 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.820 -10.066 5.531 1.00 10.61 C ATOM 66 CZ PHE A 4 6.917 -11.142 4.687 1.00 8.90 C ATOM 0 H PHE A 4 5.260 -6.762 3.458 1.00 4.55 H new ATOM 0 HA PHE A 4 3.180 -8.468 2.368 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.541 -7.906 5.356 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.554 -9.152 4.617 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.042 -10.800 2.916 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.646 -8.340 6.049 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.190 -12.065 2.879 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.596 -9.865 6.254 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.721 -11.851 4.822 1.00 8.90 H new ATOM 76 N VAL A 5 1.269 -6.638 2.951 1.00 4.44 N ATOM 77 CA VAL A 5 0.277 -5.635 3.168 1.00 3.87 C ATOM 78 C VAL A 5 -0.827 -6.344 3.979 1.00 4.93 C ATOM 79 O VAL A 5 -1.333 -7.363 3.542 1.00 6.84 O ATOM 80 CB VAL A 5 -0.294 -5.037 1.931 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.220 -3.885 2.331 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.826 -4.530 1.015 1.00 9.13 C ATOM 0 H VAL A 5 0.923 -7.410 2.382 1.00 4.44 H new ATOM 0 HA VAL A 5 0.729 -4.785 3.679 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.858 -5.791 1.383 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.648 -3.434 1.435 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.021 -4.265 2.964 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.651 -3.134 2.878 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.391 -4.096 0.115 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.409 -3.772 1.538 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.475 -5.361 0.740 1.00 9.13 H new ATOM 92 N LYS A 6 -1.110 -5.856 5.206 1.00 6.04 N ATOM 93 CA LYS A 6 -2.008 -6.475 6.157 1.00 6.12 C ATOM 94 C LYS A 6 -3.327 -5.767 6.326 1.00 6.57 C ATOM 95 O LYS A 6 -3.364 -4.512 6.442 1.00 5.76 O ATOM 96 CB LYS A 6 -1.229 -6.448 7.519 1.00 7.45 C ATOM 97 CG LYS A 6 -1.723 -7.513 8.540 1.00 11.12 C ATOM 98 CD LYS A 6 -1.205 -8.917 8.075 1.00 14.54 C ATOM 99 CE LYS A 6 -1.310 -10.067 9.109 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.409 -11.196 8.811 1.00 20.55 N ATOM 0 H LYS A 6 -0.697 -4.991 5.556 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.271 -7.472 5.805 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.168 -6.608 7.325 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.326 -5.458 7.964 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.352 -7.283 9.539 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.812 -7.509 8.596 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.760 -9.208 7.183 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.160 -8.816 7.781 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.080 -9.678 10.101 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.338 -10.428 9.139 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.641 -11.998 9.430 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.526 -11.480 7.817 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.576 -10.906 8.975 1.00 20.55 H new ATOM 114 N THR A 7 -4.434 -6.464 6.289 1.00 7.41 N ATOM 115 CA THR A 7 -5.782 -5.916 6.355 1.00 7.48 C ATOM 116 C THR A 7 -6.389 -6.089 7.726 1.00 8.75 C ATOM 117 O THR A 7 -5.816 -6.832 8.511 1.00 8.58 O ATOM 118 CB THR A 7 -6.709 -6.413 5.274 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.344 -7.656 5.529 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.874 -6.657 3.974 1.00 9.17 C ATOM 0 H THR A 7 -4.429 -7.481 6.208 1.00 7.41 H new ATOM 0 HA THR A 7 -5.663 -4.849 6.165 1.00 7.48 H new ATOM 0 HB THR A 7 -7.477 -5.643 5.202 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.923 -7.889 4.773 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.531 -7.017 3.182 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.406 -5.723 3.661 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.102 -7.401 4.172 1.00 9.17 H new ATOM 128 N LEU A 8 -7.461 -5.415 8.102 1.00 9.84 N ATOM 129 CA LEU A 8 -7.960 -5.497 9.485 1.00 14.15 C ATOM 130 C LEU A 8 -8.937 -6.606 9.689 1.00 17.37 C ATOM 131 O LEU A 8 -9.544 -6.755 10.732 1.00 17.01 O ATOM 132 CB LEU A 8 -8.631 -4.134 9.857 1.00 16.63 C ATOM 133 CG LEU A 8 -7.683 -2.962 9.738 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.514 -1.647 9.713 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.477 -3.096 10.682 1.00 18.59 C ATOM 0 H LEU A 8 -8.005 -4.809 7.487 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.108 -5.707 10.131 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.490 -3.968 9.207 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.009 -4.187 10.878 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.153 -2.938 8.786 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.842 -0.793 9.627 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.193 -1.662 8.860 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.091 -1.564 10.634 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.823 -2.232 10.562 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -6.826 -3.147 11.713 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.925 -4.005 10.441 1.00 18.59 H new ATOM 147 N THR A 9 -9.045 -7.468 8.711 1.00 18.33 N ATOM 148 CA THR A 9 -9.779 -8.722 8.961 1.00 19.24 C ATOM 149 C THR A 9 -8.752 -9.737 9.085 1.00 19.48 C ATOM 150 O THR A 9 -9.151 -10.920 9.080 1.00 23.14 O ATOM 151 CB THR A 9 -10.817 -9.041 7.891 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.302 -9.253 6.572 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.770 -7.801 7.763 1.00 19.70 C ATOM 0 H THR A 9 -8.662 -7.354 7.772 1.00 18.33 H new ATOM 0 HA THR A 9 -10.384 -8.654 9.865 1.00 19.24 H new ATOM 0 HB THR A 9 -11.288 -9.968 8.219 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.041 -9.452 5.960 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.525 -8.000 7.003 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.258 -7.617 8.720 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.189 -6.924 7.477 1.00 19.70 H new ATOM 161 N GLY A 10 -7.436 -9.469 9.202 1.00 19.43 N ATOM 162 CA GLY A 10 -6.352 -10.487 9.294 1.00 18.74 C ATOM 163 C GLY A 10 -5.899 -11.029 8.035 1.00 17.62 C ATOM 164 O GLY A 10 -5.044 -11.957 8.060 1.00 19.74 O ATOM 0 H GLY A 10 -7.080 -8.514 9.237 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.499 -10.039 9.804 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.702 -11.309 9.919 1.00 18.74 H new ATOM 168 N LYS A 11 -6.260 -10.498 6.843 1.00 13.56 N ATOM 169 CA LYS A 11 -5.665 -10.975 5.591 1.00 11.91 C ATOM 170 C LYS A 11 -4.238 -10.368 5.393 1.00 10.18 C ATOM 171 O LYS A 11 -3.918 -9.252 5.868 1.00 9.10 O ATOM 172 CB LYS A 11 -6.649 -10.788 4.475 1.00 13.43 C ATOM 173 CG LYS A 11 -6.302 -11.481 3.130 1.00 16.69 C ATOM 174 CD LYS A 11 -7.481 -11.400 2.127 1.00 17.92 C ATOM 175 CE LYS A 11 -7.315 -12.326 0.951 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.399 -12.248 0.000 1.00 21.93 N ATOM 0 H LYS A 11 -6.948 -9.753 6.731 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.474 -12.048 5.613 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.619 -11.155 4.809 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.759 -9.719 4.291 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.420 -11.011 2.695 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.050 -12.526 3.312 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.409 -11.642 2.645 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.575 -10.376 1.766 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.379 -12.092 0.443 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.233 -13.351 1.314 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.102 -12.674 -0.901 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.224 -12.762 0.371 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.654 -11.252 -0.155 1.00 21.93 H new ATOM 190 N THR A 12 -3.421 -11.095 4.577 1.00 9.63 N ATOM 191 CA THR A 12 -2.029 -10.771 4.233 1.00 9.85 C ATOM 192 C THR A 12 -1.865 -10.887 2.751 1.00 11.66 C ATOM 193 O THR A 12 -1.922 -11.993 2.147 1.00 12.33 O ATOM 194 CB THR A 12 -0.997 -11.728 4.786 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.178 -11.839 6.198 1.00 10.91 O ATOM 196 CG2 THR A 12 0.406 -11.154 4.527 1.00 9.63 C ATOM 0 H THR A 12 -3.739 -11.955 4.130 1.00 9.63 H new ATOM 0 HA THR A 12 -1.864 -9.778 4.650 1.00 9.85 H new ATOM 0 HB THR A 12 -1.105 -12.702 4.309 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.931 -12.741 6.490 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.157 -11.837 4.922 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.556 -11.031 3.454 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.500 -10.187 5.020 1.00 9.63 H new ATOM 204 N ILE A 13 -1.769 -9.685 2.127 1.00 10.42 N ATOM 205 CA ILE A 13 -1.498 -9.618 0.704 1.00 11.84 C ATOM 206 C ILE A 13 0.005 -9.416 0.467 1.00 10.55 C ATOM 207 O ILE A 13 0.582 -8.354 0.769 1.00 11.92 O ATOM 208 CB ILE A 13 -2.252 -8.527 0.005 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.788 -8.448 0.404 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.101 -8.859 -1.537 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.625 -7.300 -0.193 1.00 16.46 C ATOM 0 H ILE A 13 -1.875 -8.782 2.589 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.835 -10.566 0.284 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.848 -7.554 0.285 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.258 -9.389 0.118 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.849 -8.378 1.490 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.626 -8.106 -2.124 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.045 -8.859 -1.808 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.528 -9.841 -1.741 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.651 -7.373 0.166 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.201 -6.343 0.112 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.616 -7.370 -1.281 1.00 16.46 H new ATOM 223 N THR A 14 0.661 -10.533 0.156 1.00 9.39 N ATOM 224 CA THR A 14 2.079 -10.529 -0.087 1.00 9.63 C ATOM 225 C THR A 14 2.441 -10.044 -1.470 1.00 11.20 C ATOM 226 O THR A 14 1.913 -10.608 -2.423 1.00 11.63 O ATOM 227 CB THR A 14 2.611 -11.987 0.089 1.00 10.38 C ATOM 228 OG1 THR A 14 2.224 -12.482 1.364 1.00 16.30 O ATOM 229 CG2 THR A 14 4.170 -11.974 0.003 1.00 11.66 C ATOM 0 H THR A 14 0.220 -11.449 0.069 1.00 9.39 H new ATOM 0 HA THR A 14 2.533 -9.839 0.624 1.00 9.63 H new ATOM 0 HB THR A 14 2.197 -12.624 -0.693 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.556 -13.397 1.474 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.550 -12.988 0.125 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.478 -11.586 -0.968 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.573 -11.339 0.792 1.00 11.66 H new ATOM 237 N LEU A 15 3.422 -9.100 -1.564 1.00 8.29 N ATOM 238 CA LEU A 15 3.635 -8.278 -2.788 1.00 9.03 C ATOM 239 C LEU A 15 5.094 -8.090 -3.197 1.00 8.59 C ATOM 240 O LEU A 15 5.981 -7.641 -2.448 1.00 7.79 O ATOM 241 CB LEU A 15 3.028 -6.854 -2.593 1.00 11.08 C ATOM 242 CG LEU A 15 1.553 -6.817 -2.631 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.082 -5.398 -2.375 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.835 -7.415 -3.800 1.00 15.27 C ATOM 0 H LEU A 15 4.074 -8.892 -0.808 1.00 8.29 H new ATOM 0 HA LEU A 15 3.141 -8.842 -3.579 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.366 -6.454 -1.637 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.417 -6.195 -3.369 1.00 11.08 H new ATOM 0 HG LEU A 15 1.270 -7.508 -1.837 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.007 -5.366 -2.402 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.430 -5.070 -1.396 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.484 -4.737 -3.143 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.240 -7.300 -3.664 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.141 -6.906 -4.714 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.080 -8.474 -3.875 1.00 15.27 H new ATOM 256 N GLU A 16 5.392 -8.422 -4.446 1.00 11.04 N ATOM 257 CA GLU A 16 6.616 -8.120 -5.156 1.00 11.50 C ATOM 258 C GLU A 16 6.743 -6.605 -5.471 1.00 10.13 C ATOM 259 O GLU A 16 5.895 -5.998 -6.098 1.00 9.83 O ATOM 260 CB GLU A 16 6.569 -8.950 -6.454 1.00 17.22 C ATOM 261 CG GLU A 16 7.892 -8.834 -7.204 1.00 23.33 C ATOM 262 CD GLU A 16 9.092 -9.429 -6.479 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.120 -10.656 -6.427 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.991 -8.648 -6.073 1.00 28.86 O ATOM 0 H GLU A 16 4.736 -8.946 -5.025 1.00 11.04 H new ATOM 0 HA GLU A 16 7.486 -8.370 -4.549 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.367 -9.995 -6.219 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.753 -8.602 -7.087 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.789 -9.326 -8.171 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.090 -7.781 -7.401 1.00 23.33 H new ATOM 271 N VAL A 17 7.838 -5.891 -5.079 1.00 8.99 N ATOM 272 CA VAL A 17 8.025 -4.493 -5.324 1.00 8.85 C ATOM 273 C VAL A 17 9.534 -4.247 -5.562 1.00 8.04 C ATOM 274 O VAL A 17 10.430 -5.051 -5.262 1.00 8.99 O ATOM 275 CB VAL A 17 7.583 -3.715 -4.061 1.00 9.78 C ATOM 276 CG1 VAL A 17 6.093 -3.308 -4.085 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.921 -4.427 -2.795 1.00 10.54 C ATOM 0 H VAL A 17 8.616 -6.315 -4.573 1.00 8.99 H new ATOM 0 HA VAL A 17 7.446 -4.167 -6.188 1.00 8.85 H new ATOM 0 HB VAL A 17 8.165 -2.793 -4.083 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.849 -2.766 -3.171 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.904 -2.668 -4.947 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.473 -4.202 -4.154 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.587 -3.834 -1.944 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.424 -5.397 -2.779 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.000 -4.572 -2.736 1.00 10.54 H new ATOM 287 N GLU A 18 9.921 -3.045 -6.031 1.00 7.29 N ATOM 288 CA GLU A 18 11.337 -2.593 -6.115 1.00 7.08 C ATOM 289 C GLU A 18 11.423 -1.165 -5.516 1.00 6.45 C ATOM 290 O GLU A 18 10.422 -0.446 -5.478 1.00 5.28 O ATOM 291 CB GLU A 18 11.913 -2.581 -7.561 1.00 10.28 C ATOM 292 CG GLU A 18 11.180 -1.798 -8.747 1.00 12.65 C ATOM 293 CD GLU A 18 11.711 -2.035 -10.121 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.943 -2.215 -10.333 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.887 -1.985 -11.065 1.00 18.17 O ATOM 0 H GLU A 18 9.257 -2.348 -6.368 1.00 7.29 H new ATOM 0 HA GLU A 18 11.940 -3.310 -5.557 1.00 7.08 H new ATOM 0 HB2 GLU A 18 12.925 -2.181 -7.495 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.001 -3.621 -7.875 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.125 -2.070 -8.736 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.236 -0.730 -8.538 1.00 12.65 H new ATOM 302 N PRO A 19 12.599 -0.662 -5.114 1.00 7.24 N ATOM 303 CA PRO A 19 12.684 0.701 -4.502 1.00 7.07 C ATOM 304 C PRO A 19 12.233 1.804 -5.346 1.00 6.65 C ATOM 305 O PRO A 19 11.807 2.811 -4.731 1.00 6.37 O ATOM 306 CB PRO A 19 14.204 0.804 -4.230 1.00 7.61 C ATOM 307 CG PRO A 19 14.588 -0.585 -3.837 1.00 8.16 C ATOM 308 CD PRO A 19 13.774 -1.451 -4.761 1.00 7.49 C ATOM 0 HA PRO A 19 12.027 0.796 -3.637 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.748 1.135 -5.115 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.421 1.519 -3.437 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.657 -0.757 -3.964 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.355 -0.785 -2.791 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.346 -1.720 -5.649 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.487 -2.382 -4.272 1.00 7.49 H new ATOM 316 N SER A 20 12.291 1.726 -6.681 1.00 6.80 N ATOM 317 CA SER A 20 11.806 2.723 -7.602 1.00 6.28 C ATOM 318 C SER A 20 10.375 2.641 -8.035 1.00 8.45 C ATOM 319 O SER A 20 9.943 3.368 -8.928 1.00 7.26 O ATOM 320 CB SER A 20 12.643 2.659 -8.905 1.00 8.57 C ATOM 321 OG SER A 20 14.031 2.685 -8.545 1.00 11.13 O ATOM 0 H SER A 20 12.700 0.921 -7.156 1.00 6.80 H new ATOM 0 HA SER A 20 11.899 3.645 -7.028 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.411 1.751 -9.462 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.402 3.501 -9.554 1.00 8.57 H new ATOM 0 HG SER A 20 14.580 2.644 -9.356 1.00 11.13 H new ATOM 327 N ASP A 21 9.620 1.726 -7.374 1.00 7.50 N ATOM 328 CA ASP A 21 8.265 1.450 -7.656 1.00 7.70 C ATOM 329 C ASP A 21 7.428 2.490 -6.910 1.00 7.08 C ATOM 330 O ASP A 21 7.860 2.962 -5.909 1.00 8.11 O ATOM 331 CB ASP A 21 7.950 0.026 -7.389 1.00 11.00 C ATOM 332 CG ASP A 21 6.752 -0.476 -8.113 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.313 0.067 -9.170 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.218 -1.591 -7.755 1.00 14.36 O ATOM 0 H ASP A 21 9.990 1.162 -6.609 1.00 7.50 H new ATOM 0 HA ASP A 21 8.021 1.553 -8.713 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.810 -0.583 -7.665 1.00 11.00 H new ATOM 0 HB3 ASP A 21 7.796 -0.107 -6.318 1.00 11.00 H new ATOM 339 N THR A 22 6.220 2.920 -7.397 1.00 5.37 N ATOM 340 CA THR A 22 5.415 3.971 -6.748 1.00 6.01 C ATOM 341 C THR A 22 4.374 3.397 -5.815 1.00 8.01 C ATOM 342 O THR A 22 4.026 2.221 -5.921 1.00 8.11 O ATOM 343 CB THR A 22 4.727 4.923 -7.734 1.00 8.92 C ATOM 344 OG1 THR A 22 3.938 4.191 -8.652 1.00 10.22 O ATOM 345 CG2 THR A 22 5.652 5.763 -8.584 1.00 9.65 C ATOM 0 H THR A 22 5.794 2.542 -8.243 1.00 5.37 H new ATOM 0 HA THR A 22 6.141 4.550 -6.177 1.00 6.01 H new ATOM 0 HB THR A 22 4.154 5.587 -7.086 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.503 4.810 -9.275 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.062 6.399 -9.244 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.273 6.386 -7.940 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.289 5.111 -9.182 1.00 9.65 H new ATOM 353 N ILE A 23 3.882 4.214 -4.871 1.00 8.32 N ATOM 354 CA ILE A 23 2.765 3.904 -4.020 1.00 9.92 C ATOM 355 C ILE A 23 1.504 3.619 -4.765 1.00 10.01 C ATOM 356 O ILE A 23 0.742 2.742 -4.285 1.00 8.71 O ATOM 357 CB ILE A 23 2.563 4.992 -2.947 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.869 5.259 -2.177 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.361 4.600 -2.002 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.518 4.057 -1.452 1.00 12.30 C ATOM 0 H ILE A 23 4.277 5.136 -4.687 1.00 8.32 H new ATOM 0 HA ILE A 23 3.020 2.972 -3.516 1.00 9.92 H new ATOM 0 HB ILE A 23 2.301 5.932 -3.432 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.598 5.665 -2.878 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.673 6.035 -1.437 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.225 5.374 -1.247 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.450 4.505 -2.593 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.577 3.650 -1.513 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.429 4.383 -0.951 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.821 3.657 -0.715 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.761 3.282 -2.179 1.00 12.30 H new ATOM 372 N GLU A 24 1.221 4.301 -5.893 1.00 9.54 N ATOM 373 CA GLU A 24 0.137 4.057 -6.802 1.00 11.81 C ATOM 374 C GLU A 24 0.170 2.696 -7.443 1.00 11.14 C ATOM 375 O GLU A 24 -0.868 2.005 -7.572 1.00 10.62 O ATOM 376 CB GLU A 24 0.138 5.123 -7.932 1.00 19.24 C ATOM 377 CG GLU A 24 -1.079 5.056 -8.895 1.00 27.76 C ATOM 378 CD GLU A 24 -0.984 6.006 -10.049 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.907 7.226 -9.719 1.00 36.51 O ATOM 380 OE2 GLU A 24 -0.809 5.670 -11.269 1.00 34.80 O ATOM 0 H GLU A 24 1.798 5.087 -6.193 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.768 4.113 -6.197 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.169 6.113 -7.477 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.052 5.012 -8.516 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.173 4.040 -9.278 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.988 5.270 -8.333 1.00 27.76 H new ATOM 387 N ASN A 25 1.337 2.217 -7.846 1.00 9.43 N ATOM 388 CA ASN A 25 1.579 0.890 -8.264 1.00 10.96 C ATOM 389 C ASN A 25 1.365 -0.130 -7.155 1.00 9.68 C ATOM 390 O ASN A 25 0.842 -1.189 -7.447 1.00 9.33 O ATOM 391 CB ASN A 25 2.987 0.685 -8.842 1.00 16.78 C ATOM 392 CG ASN A 25 3.287 1.435 -10.153 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.412 1.786 -10.948 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.570 1.643 -10.433 1.00 24.70 N ATOM 0 H ASN A 25 2.175 2.798 -7.883 1.00 9.43 H new ATOM 0 HA ASN A 25 0.844 0.725 -9.052 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.716 0.995 -8.093 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.138 -0.381 -9.012 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.834 2.095 -11.309 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.290 1.351 -9.772 1.00 24.70 H new ATOM 401 N VAL A 26 1.631 0.156 -5.842 1.00 6.52 N ATOM 402 CA VAL A 26 1.224 -0.770 -4.760 1.00 5.53 C ATOM 403 C VAL A 26 -0.338 -0.822 -4.662 1.00 4.42 C ATOM 404 O VAL A 26 -0.887 -1.954 -4.543 1.00 3.40 O ATOM 405 CB VAL A 26 1.799 -0.503 -3.364 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.269 -1.370 -2.166 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.266 -0.709 -3.607 1.00 8.12 C ATOM 0 H VAL A 26 2.112 0.998 -5.524 1.00 6.52 H new ATOM 0 HA VAL A 26 1.657 -1.724 -5.062 1.00 5.53 H new ATOM 0 HB VAL A 26 1.497 0.483 -3.010 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.769 -1.065 -1.247 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.194 -1.225 -2.060 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.476 -2.423 -2.359 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.815 -0.548 -2.679 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.437 -1.727 -3.958 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.613 -0.002 -4.360 1.00 8.12 H new ATOM 417 N LYS A 27 -1.074 0.270 -4.860 1.00 2.64 N ATOM 418 CA LYS A 27 -2.537 0.310 -4.945 1.00 4.14 C ATOM 419 C LYS A 27 -3.106 -0.495 -6.119 1.00 5.58 C ATOM 420 O LYS A 27 -4.102 -1.215 -5.931 1.00 4.11 O ATOM 421 CB LYS A 27 -3.167 1.710 -4.918 1.00 3.97 C ATOM 422 CG LYS A 27 -2.796 2.503 -3.625 1.00 7.45 C ATOM 423 CD LYS A 27 -3.316 3.872 -3.699 1.00 9.02 C ATOM 424 CE LYS A 27 -3.369 4.500 -2.316 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.003 5.814 -2.514 1.00 15.47 N ATOM 0 H LYS A 27 -0.651 1.192 -4.971 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.829 -0.175 -4.014 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.837 2.271 -5.793 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.251 1.619 -4.987 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.206 1.998 -2.751 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.713 2.524 -3.502 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.683 4.472 -4.353 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.313 3.865 -4.139 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.946 3.884 -1.626 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.370 4.604 -1.892 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.997 6.341 -1.617 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.476 6.349 -3.234 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.985 5.682 -2.831 1.00 15.47 H new ATOM 439 N ALA A 28 -2.479 -0.417 -7.283 1.00 6.61 N ATOM 440 CA ALA A 28 -2.836 -1.162 -8.444 1.00 7.74 C ATOM 441 C ALA A 28 -2.586 -2.655 -8.366 1.00 9.17 C ATOM 442 O ALA A 28 -3.471 -3.419 -8.740 1.00 11.45 O ATOM 443 CB ALA A 28 -2.017 -0.578 -9.667 1.00 7.68 C ATOM 0 H ALA A 28 -1.678 0.196 -7.433 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.915 -1.054 -8.553 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.271 -1.130 -10.572 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.266 0.474 -9.803 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.949 -0.675 -9.470 1.00 7.68 H new ATOM 449 N LYS A 29 -1.438 -3.058 -7.773 1.00 8.96 N ATOM 450 CA LYS A 29 -1.350 -4.430 -7.240 1.00 7.90 C ATOM 451 C LYS A 29 -2.472 -4.930 -6.388 1.00 6.92 C ATOM 452 O LYS A 29 -2.994 -6.006 -6.666 1.00 6.87 O ATOM 453 CB LYS A 29 0.000 -4.668 -6.538 1.00 10.28 C ATOM 454 CG LYS A 29 1.172 -4.391 -7.514 1.00 14.94 C ATOM 455 CD LYS A 29 2.505 -4.686 -6.829 1.00 19.69 C ATOM 456 CE LYS A 29 3.516 -3.548 -6.809 1.00 22.63 C ATOM 457 NZ LYS A 29 4.233 -3.340 -8.056 1.00 24.98 N ATOM 0 H LYS A 29 -0.602 -2.485 -7.656 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.440 -5.031 -8.145 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.083 -4.019 -5.666 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.054 -5.695 -6.177 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.067 -5.010 -8.405 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.145 -3.352 -7.842 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.303 -4.983 -5.800 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.963 -5.542 -7.324 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.997 -2.626 -6.548 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.241 -3.740 -6.018 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.179 -2.958 -7.853 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.326 -4.246 -8.559 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.708 -2.667 -8.650 1.00 24.98 H new ATOM 471 N ILE A 30 -2.990 -4.230 -5.346 1.00 4.57 N ATOM 472 CA ILE A 30 -4.070 -4.623 -4.498 1.00 5.58 C ATOM 473 C ILE A 30 -5.460 -4.709 -5.215 1.00 7.26 C ATOM 474 O ILE A 30 -6.224 -5.640 -5.076 1.00 9.46 O ATOM 475 CB ILE A 30 -4.030 -3.764 -3.233 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.669 -4.020 -2.579 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.185 -4.252 -2.302 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.460 -3.252 -1.194 1.00 2.00 C ATOM 0 H ILE A 30 -2.616 -3.318 -5.085 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.930 -5.662 -4.200 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.156 -2.700 -3.433 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.554 -5.091 -2.410 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.882 -3.720 -3.271 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.189 -3.661 -1.386 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.140 -4.133 -2.814 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.034 -5.303 -2.055 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.473 -3.485 -0.794 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.541 -2.177 -1.358 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.223 -3.569 -0.483 1.00 2.00 H new ATOM 490 N GLN A 31 -5.735 -3.690 -6.083 1.00 7.06 N ATOM 491 CA GLN A 31 -6.842 -3.712 -6.938 1.00 8.67 C ATOM 492 C GLN A 31 -6.889 -4.865 -7.982 1.00 10.90 C ATOM 493 O GLN A 31 -7.893 -5.502 -8.222 1.00 9.63 O ATOM 494 CB GLN A 31 -6.954 -2.416 -7.696 1.00 9.12 C ATOM 495 CG GLN A 31 -8.303 -2.190 -8.406 1.00 10.76 C ATOM 496 CD GLN A 31 -8.271 -1.066 -9.432 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.992 -0.098 -9.312 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.422 -1.156 -10.471 1.00 14.76 N ATOM 0 H GLN A 31 -5.160 -2.852 -6.168 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.675 -3.877 -6.255 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.783 -1.592 -7.004 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.158 -2.378 -8.440 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.603 -3.114 -8.901 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.064 -1.967 -7.659 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.818 -1.972 -10.567 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.382 -0.408 -11.163 1.00 14.76 H new ATOM 507 N ASP A 32 -5.760 -5.243 -8.564 1.00 10.93 N ATOM 508 CA ASP A 32 -5.647 -6.506 -9.306 1.00 14.01 C ATOM 509 C ASP A 32 -5.956 -7.768 -8.427 1.00 14.04 C ATOM 510 O ASP A 32 -6.676 -8.682 -8.795 1.00 13.39 O ATOM 511 CB ASP A 32 -4.319 -6.641 -9.958 1.00 18.01 C ATOM 512 CG ASP A 32 -4.348 -7.713 -11.070 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.277 -7.659 -11.956 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.519 -8.628 -10.974 1.00 26.29 O ATOM 0 H ASP A 32 -4.900 -4.694 -8.540 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.413 -6.462 -10.080 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.020 -5.682 -10.381 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.570 -6.907 -9.212 1.00 18.01 H new ATOM 519 N LYS A 33 -5.452 -7.832 -7.250 1.00 14.22 N ATOM 520 CA LYS A 33 -5.639 -8.928 -6.338 1.00 14.00 C ATOM 521 C LYS A 33 -7.064 -9.009 -5.758 1.00 12.37 C ATOM 522 O LYS A 33 -7.668 -10.050 -5.752 1.00 12.17 O ATOM 523 CB LYS A 33 -4.656 -8.715 -5.108 1.00 18.62 C ATOM 524 CG LYS A 33 -3.239 -9.193 -5.349 1.00 24.00 C ATOM 525 CD LYS A 33 -3.135 -10.726 -5.182 1.00 27.61 C ATOM 526 CE LYS A 33 -1.688 -11.119 -5.217 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.700 -12.559 -4.820 1.00 30.06 N ATOM 0 H LYS A 33 -4.867 -7.090 -6.866 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.448 -9.843 -6.898 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.631 -7.654 -4.858 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.060 -9.237 -4.241 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.922 -8.911 -6.353 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.562 -8.701 -4.651 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.587 -11.034 -4.239 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.682 -11.230 -5.978 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.260 -10.981 -6.210 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.094 -10.519 -4.528 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.727 -12.926 -4.815 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.110 -12.654 -3.869 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.271 -13.102 -5.499 1.00 30.06 H new ATOM 541 N GLU A 34 -7.707 -7.888 -5.323 1.00 10.11 N ATOM 542 CA GLU A 34 -8.924 -7.999 -4.491 1.00 10.07 C ATOM 543 C GLU A 34 -10.034 -7.094 -5.000 1.00 9.32 C ATOM 544 O GLU A 34 -11.203 -6.952 -4.537 1.00 11.61 O ATOM 545 CB GLU A 34 -8.618 -7.440 -3.072 1.00 14.77 C ATOM 546 CG GLU A 34 -7.452 -8.157 -2.352 1.00 18.75 C ATOM 547 CD GLU A 34 -7.835 -9.581 -1.951 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.785 -9.767 -1.120 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.188 -10.536 -2.428 1.00 25.19 O ATOM 0 H GLU A 34 -7.411 -6.934 -5.529 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.219 -9.048 -4.506 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -8.384 -6.379 -3.153 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.516 -7.522 -2.459 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.580 -8.184 -3.006 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.168 -7.592 -1.465 1.00 18.75 H new ATOM 556 N GLY A 35 -9.698 -6.349 -6.041 1.00 7.22 N ATOM 557 CA GLY A 35 -10.620 -5.419 -6.721 1.00 6.29 C ATOM 558 C GLY A 35 -11.024 -4.208 -5.905 1.00 6.93 C ATOM 559 O GLY A 35 -12.123 -3.691 -6.070 1.00 7.41 O ATOM 0 H GLY A 35 -8.765 -6.365 -6.453 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.152 -5.077 -7.644 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.520 -5.965 -7.003 1.00 6.29 H new ATOM 563 N ILE A 36 -10.218 -3.758 -4.981 1.00 5.86 N ATOM 564 CA ILE A 36 -10.481 -2.577 -4.128 1.00 6.07 C ATOM 565 C ILE A 36 -9.897 -1.287 -4.797 1.00 6.36 C ATOM 566 O ILE A 36 -8.655 -1.246 -4.772 1.00 6.18 O ATOM 567 CB ILE A 36 -9.861 -2.741 -2.754 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.365 -4.065 -2.012 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.119 -1.475 -1.930 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.574 -4.302 -0.726 1.00 9.49 C ATOM 0 H ILE A 36 -9.323 -4.203 -4.776 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.562 -2.484 -4.019 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.785 -2.869 -2.869 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.426 -3.975 -1.780 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.255 -4.923 -2.675 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.675 -1.588 -0.941 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.673 -0.617 -2.432 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.193 -1.319 -1.830 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.935 -5.208 -0.239 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.516 -4.415 -0.965 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.706 -3.453 -0.056 1.00 9.49 H new ATOM 582 N PRO A 37 -10.584 -0.347 -5.447 1.00 8.65 N ATOM 583 CA PRO A 37 -9.945 0.830 -6.129 1.00 9.18 C ATOM 584 C PRO A 37 -8.912 1.669 -5.408 1.00 9.85 C ATOM 585 O PRO A 37 -8.917 1.676 -4.212 1.00 8.51 O ATOM 586 CB PRO A 37 -11.217 1.703 -6.431 1.00 11.42 C ATOM 587 CG PRO A 37 -12.279 0.677 -6.634 1.00 9.27 C ATOM 588 CD PRO A 37 -12.023 -0.463 -5.621 1.00 8.33 C ATOM 0 HA PRO A 37 -9.330 0.466 -6.952 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.454 2.373 -5.604 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.080 2.325 -7.316 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.267 1.112 -6.480 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.254 0.296 -7.655 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.566 -0.317 -4.687 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.316 -1.438 -6.011 1.00 8.33 H new ATOM 596 N PRO A 38 -7.939 2.324 -6.017 1.00 8.71 N ATOM 597 CA PRO A 38 -6.889 3.134 -5.376 1.00 9.08 C ATOM 598 C PRO A 38 -7.344 4.267 -4.397 1.00 9.28 C ATOM 599 O PRO A 38 -6.610 4.462 -3.443 1.00 6.50 O ATOM 600 CB PRO A 38 -5.941 3.676 -6.443 1.00 10.31 C ATOM 601 CG PRO A 38 -6.065 2.593 -7.487 1.00 10.81 C ATOM 602 CD PRO A 38 -7.488 2.056 -7.417 1.00 12.00 C ATOM 0 HA PRO A 38 -6.385 2.437 -4.706 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.251 4.652 -6.817 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.920 3.785 -6.076 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.853 2.990 -8.480 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.344 1.797 -7.302 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.133 2.554 -8.141 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.518 0.990 -7.643 1.00 12.00 H new ATOM 610 N ASP A 39 -8.580 4.818 -4.598 1.00 11.20 N ATOM 611 CA ASP A 39 -9.190 5.823 -3.793 1.00 14.96 C ATOM 612 C ASP A 39 -10.154 5.177 -2.797 1.00 13.99 C ATOM 613 O ASP A 39 -10.866 5.883 -2.075 1.00 13.75 O ATOM 614 CB ASP A 39 -9.912 6.888 -4.683 1.00 24.16 C ATOM 615 CG ASP A 39 -8.924 7.385 -5.619 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.983 8.116 -5.110 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.084 7.184 -6.845 1.00 34.22 O ATOM 0 H ASP A 39 -9.174 4.531 -5.376 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.416 6.344 -3.230 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.756 6.444 -5.210 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.309 7.699 -4.072 1.00 24.16 H new ATOM 622 N GLN A 40 -10.176 3.834 -2.714 1.00 11.60 N ATOM 623 CA GLN A 40 -10.811 3.181 -1.598 1.00 10.76 C ATOM 624 C GLN A 40 -9.736 2.538 -0.725 1.00 8.01 C ATOM 625 O GLN A 40 -9.934 1.885 0.291 1.00 8.96 O ATOM 626 CB GLN A 40 -11.830 2.157 -2.033 1.00 11.14 C ATOM 627 CG GLN A 40 -13.017 2.834 -2.829 1.00 14.85 C ATOM 628 CD GLN A 40 -14.206 1.872 -2.937 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.528 1.359 -3.999 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.962 1.753 -1.842 1.00 18.16 N ATOM 0 H GLN A 40 -9.764 3.205 -3.403 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.357 3.932 -1.027 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.350 1.406 -2.660 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.224 1.638 -1.159 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.326 3.749 -2.324 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.679 3.118 -3.826 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.668 2.192 -0.969 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.833 1.223 -1.879 1.00 18.16 H new ATOM 639 N GLN A 41 -8.436 2.742 -1.074 1.00 6.52 N ATOM 640 CA GLN A 41 -7.340 2.339 -0.319 1.00 3.87 C ATOM 641 C GLN A 41 -6.570 3.529 0.296 1.00 4.79 C ATOM 642 O GLN A 41 -6.121 4.430 -0.385 1.00 6.34 O ATOM 643 CB GLN A 41 -6.263 1.569 -1.142 1.00 4.20 C ATOM 644 CG GLN A 41 -6.743 0.285 -1.817 1.00 3.20 C ATOM 645 CD GLN A 41 -5.651 -0.309 -2.713 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.530 -0.482 -2.239 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.037 -0.521 -4.009 1.00 7.13 N ATOM 0 H GLN A 41 -8.171 3.217 -1.937 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.792 1.701 0.440 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.871 2.237 -1.909 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.433 1.322 -0.480 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.031 -0.443 -1.058 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.632 0.494 -2.412 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.001 -0.342 -4.290 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.361 -0.858 -4.694 1.00 7.13 H new ATOM 656 N ARG A 42 -6.332 3.398 1.606 1.00 5.73 N ATOM 657 CA ARG A 42 -5.429 4.327 2.300 1.00 6.97 C ATOM 658 C ARG A 42 -4.245 3.473 2.787 1.00 7.15 C ATOM 659 O ARG A 42 -4.430 2.555 3.604 1.00 7.33 O ATOM 660 CB ARG A 42 -6.170 4.987 3.459 1.00 13.23 C ATOM 661 CG ARG A 42 -6.861 6.177 2.987 1.00 21.27 C ATOM 662 CD ARG A 42 -7.409 6.986 4.141 1.00 26.14 C ATOM 663 NE ARG A 42 -7.687 8.332 3.472 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.251 9.346 4.168 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.743 9.243 5.409 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.419 10.534 3.580 1.00 36.39 N ATOM 0 H ARG A 42 -6.741 2.675 2.198 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.076 5.132 1.656 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.885 4.287 3.891 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.467 5.252 4.248 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.176 6.791 2.402 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.676 5.888 2.323 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.313 6.542 4.559 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.691 7.075 4.956 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.445 8.467 2.490 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.708 8.349 5.899 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.153 10.058 5.864 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.123 10.671 2.614 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.843 11.304 4.098 1.00 36.39 H new ATOM 680 N LEU A 43 -3.034 3.777 2.248 1.00 4.65 N ATOM 681 CA LEU A 43 -1.946 2.898 2.522 1.00 3.51 C ATOM 682 C LEU A 43 -1.078 3.507 3.609 1.00 5.56 C ATOM 683 O LEU A 43 -0.307 4.464 3.435 1.00 4.19 O ATOM 684 CB LEU A 43 -0.966 2.717 1.308 1.00 3.74 C ATOM 685 CG LEU A 43 -1.562 1.837 0.213 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.504 1.596 -0.871 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.841 0.453 0.736 1.00 6.41 C ATOM 0 H LEU A 43 -2.826 4.583 1.659 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.403 1.944 2.786 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.720 3.694 0.893 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.033 2.276 1.659 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.460 2.339 -0.147 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.924 0.968 -1.656 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.195 2.551 -1.297 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.360 1.098 -0.432 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.266 -0.158 -0.060 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.912 0.001 1.084 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.548 0.512 1.564 1.00 6.41 H new ATOM 699 N ILE A 44 -1.164 3.017 4.878 1.00 4.58 N ATOM 700 CA ILE A 44 -0.443 3.438 6.025 1.00 5.55 C ATOM 701 C ILE A 44 0.774 2.522 6.266 1.00 5.46 C ATOM 702 O ILE A 44 0.732 1.281 6.260 1.00 6.04 O ATOM 703 CB ILE A 44 -1.421 3.269 7.221 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.782 3.960 7.082 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.763 3.802 8.529 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.678 5.462 6.769 1.00 13.90 C ATOM 0 H ILE A 44 -1.805 2.255 5.100 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.086 4.461 5.905 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.616 2.197 7.246 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.350 3.471 6.291 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.344 3.828 8.007 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.456 3.679 9.361 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.150 3.242 8.731 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.522 4.858 8.411 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.679 5.886 6.684 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.138 5.964 7.571 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.144 5.602 5.829 1.00 13.90 H new ATOM 718 N PHE A 45 1.927 3.131 6.611 1.00 6.75 N ATOM 719 CA PHE A 45 3.118 2.444 7.014 1.00 4.70 C ATOM 720 C PHE A 45 3.500 3.059 8.322 1.00 6.34 C ATOM 721 O PHE A 45 3.764 4.257 8.335 1.00 5.45 O ATOM 722 CB PHE A 45 4.204 2.744 5.913 1.00 5.51 C ATOM 723 CG PHE A 45 5.528 2.066 6.082 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.641 0.683 6.078 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.726 2.831 6.104 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.858 0.036 6.144 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.967 2.173 6.194 1.00 6.64 C ATOM 728 CZ PHE A 45 8.052 0.817 6.227 1.00 6.84 C ATOM 0 H PHE A 45 2.033 4.146 6.609 1.00 6.75 H new ATOM 0 HA PHE A 45 3.005 1.365 7.119 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.795 2.459 4.944 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.373 3.820 5.884 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.741 0.089 6.021 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.684 3.909 6.052 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.907 -1.043 6.133 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.873 2.759 6.238 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.014 0.334 6.315 1.00 6.84 H new ATOM 738 N ALA A 46 3.526 2.280 9.443 1.00 6.53 N ATOM 739 CA ALA A 46 3.968 2.683 10.793 1.00 7.15 C ATOM 740 C ALA A 46 3.345 3.954 11.323 1.00 9.00 C ATOM 741 O ALA A 46 4.044 4.861 11.781 1.00 11.15 O ATOM 742 CB ALA A 46 5.480 2.661 10.908 1.00 8.99 C ATOM 0 H ALA A 46 3.222 1.307 9.417 1.00 6.53 H new ATOM 0 HA ALA A 46 3.575 1.920 11.465 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.773 2.963 11.914 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.845 1.653 10.711 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.910 3.351 10.182 1.00 8.99 H new ATOM 748 N GLY A 47 2.058 4.087 11.314 1.00 9.35 N ATOM 749 CA GLY A 47 1.446 5.329 11.741 1.00 11.68 C ATOM 750 C GLY A 47 1.218 6.425 10.792 1.00 11.14 C ATOM 751 O GLY A 47 0.448 7.367 10.965 1.00 13.93 O ATOM 0 H GLY A 47 1.403 3.363 11.020 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.479 5.076 12.174 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.062 5.728 12.547 1.00 11.68 H new ATOM 755 N LYS A 48 1.931 6.397 9.583 1.00 10.47 N ATOM 756 CA LYS A 48 1.829 7.509 8.592 1.00 8.82 C ATOM 757 C LYS A 48 1.312 7.008 7.218 1.00 7.68 C ATOM 758 O LYS A 48 1.720 5.957 6.691 1.00 6.47 O ATOM 759 CB LYS A 48 3.190 8.230 8.375 1.00 9.74 C ATOM 760 CG LYS A 48 3.199 9.621 7.676 1.00 14.14 C ATOM 761 CD LYS A 48 4.560 10.330 7.901 1.00 16.32 C ATOM 762 CE LYS A 48 4.855 11.698 7.202 1.00 20.04 C ATOM 763 NZ LYS A 48 6.206 12.176 7.574 1.00 23.92 N ATOM 0 H LYS A 48 2.551 5.637 9.304 1.00 10.47 H new ATOM 0 HA LYS A 48 1.115 8.216 9.015 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.660 8.348 9.351 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.827 7.564 7.793 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.017 9.500 6.608 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.391 10.238 8.069 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.672 10.484 8.974 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.342 9.635 7.596 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.785 11.585 6.120 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.106 12.434 7.495 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.394 13.085 7.105 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.258 12.301 8.605 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.916 11.478 7.273 1.00 23.92 H new ATOM 777 N GLN A 49 0.417 7.799 6.682 1.00 8.89 N ATOM 778 CA GLN A 49 0.043 7.610 5.261 1.00 7.18 C ATOM 779 C GLN A 49 1.136 7.693 4.258 1.00 8.23 C ATOM 780 O GLN A 49 2.188 8.327 4.443 1.00 9.70 O ATOM 781 CB GLN A 49 -1.236 8.384 5.015 1.00 11.67 C ATOM 782 CG GLN A 49 -2.077 7.900 3.838 1.00 15.82 C ATOM 783 CD GLN A 49 -3.448 8.677 3.930 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.329 8.259 4.657 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.505 9.909 3.314 1.00 20.67 N ATOM 0 H GLN A 49 -0.063 8.558 7.166 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.175 6.558 5.077 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.846 8.341 5.917 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.981 9.431 4.852 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.576 8.104 2.891 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.235 6.823 3.889 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.740 10.215 2.713 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.312 10.515 3.459 1.00 20.67 H new ATOM 794 N LEU A 50 0.906 6.993 3.102 1.00 6.51 N ATOM 795 CA LEU A 50 1.821 6.921 1.971 1.00 7.41 C ATOM 796 C LEU A 50 1.154 7.733 0.831 1.00 8.27 C ATOM 797 O LEU A 50 -0.108 7.723 0.641 1.00 8.34 O ATOM 798 CB LEU A 50 2.198 5.492 1.470 1.00 7.13 C ATOM 799 CG LEU A 50 2.853 4.560 2.554 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.772 3.088 2.049 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.367 4.978 2.759 1.00 9.11 C ATOM 0 H LEU A 50 0.050 6.458 2.952 1.00 6.51 H new ATOM 0 HA LEU A 50 2.779 7.323 2.299 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.298 5.007 1.091 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.887 5.587 0.630 1.00 7.13 H new ATOM 0 HG LEU A 50 2.329 4.655 3.505 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.222 2.425 2.788 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.728 2.811 1.900 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.309 2.997 1.105 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.824 4.334 3.510 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.904 4.874 1.816 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.416 6.015 3.092 1.00 9.11 H new ATOM 813 N GLU A 51 1.928 8.561 0.110 1.00 9.43 N ATOM 814 CA GLU A 51 1.420 9.359 -0.958 1.00 11.90 C ATOM 815 C GLU A 51 1.804 8.732 -2.354 1.00 11.49 C ATOM 816 O GLU A 51 2.967 8.393 -2.667 1.00 9.88 O ATOM 817 CB GLU A 51 2.061 10.756 -0.835 1.00 16.56 C ATOM 818 CG GLU A 51 1.685 11.655 -1.994 1.00 26.06 C ATOM 819 CD GLU A 51 2.343 13.022 -1.893 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.034 13.675 -0.874 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.173 13.424 -2.798 1.00 32.13 O ATOM 0 H GLU A 51 2.928 8.678 0.273 1.00 9.43 H new ATOM 0 HA GLU A 51 0.333 9.413 -0.898 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.746 11.219 0.100 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.145 10.655 -0.791 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.978 11.180 -2.931 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.602 11.775 -2.023 1.00 26.06 H new ATOM 828 N ASP A 52 0.766 8.605 -3.211 1.00 12.71 N ATOM 829 CA ASP A 52 0.667 7.866 -4.449 1.00 16.56 C ATOM 830 C ASP A 52 1.737 8.113 -5.488 1.00 15.83 C ATOM 831 O ASP A 52 2.203 7.150 -6.127 1.00 17.21 O ATOM 832 CB ASP A 52 -0.741 8.251 -5.055 1.00 21.05 C ATOM 833 CG ASP A 52 -1.889 8.061 -4.131 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.023 8.785 -3.093 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.668 7.135 -4.466 1.00 28.37 O ATOM 0 H ASP A 52 -0.114 9.080 -3.010 1.00 12.71 H new ATOM 0 HA ASP A 52 0.798 6.812 -4.203 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.713 9.295 -5.368 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.911 7.654 -5.951 1.00 21.05 H new ATOM 840 N GLY A 53 2.132 9.380 -5.734 1.00 15.00 N ATOM 841 CA GLY A 53 3.115 9.763 -6.684 1.00 11.77 C ATOM 842 C GLY A 53 4.480 9.641 -6.327 1.00 11.10 C ATOM 843 O GLY A 53 5.410 9.819 -7.083 1.00 11.25 O ATOM 0 H GLY A 53 1.736 10.177 -5.235 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.954 9.172 -7.586 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.933 10.805 -6.949 1.00 11.77 H new ATOM 847 N ARG A 54 4.752 9.192 -5.054 1.00 8.53 N ATOM 848 CA ARG A 54 6.099 8.988 -4.560 1.00 9.05 C ATOM 849 C ARG A 54 6.532 7.521 -4.672 1.00 8.96 C ATOM 850 O ARG A 54 5.746 6.572 -4.769 1.00 11.60 O ATOM 851 CB ARG A 54 6.455 9.531 -3.167 1.00 7.97 C ATOM 852 CG ARG A 54 5.707 10.792 -2.744 1.00 9.62 C ATOM 853 CD ARG A 54 6.333 11.467 -1.510 1.00 12.20 C ATOM 854 NE ARG A 54 5.347 12.493 -0.963 1.00 18.23 N ATOM 855 CZ ARG A 54 5.329 12.891 0.300 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.220 12.523 1.167 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.372 13.709 0.637 1.00 23.38 N ATOM 0 H ARG A 54 4.026 8.972 -4.372 1.00 8.53 H new ATOM 0 HA ARG A 54 6.670 9.624 -5.237 1.00 9.05 H new ATOM 0 HB2 ARG A 54 6.261 8.750 -2.431 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.525 9.737 -3.139 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.696 11.499 -3.574 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.669 10.539 -2.527 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.565 10.722 -0.749 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.272 11.951 -1.779 1.00 12.20 H new ATOM 0 HE ARG A 54 4.664 12.895 -1.605 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.977 11.900 0.887 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.164 12.857 2.129 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.688 14.008 -0.058 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.307 14.050 1.596 1.00 23.38 H new ATOM 871 N THR A 55 7.891 7.249 -4.675 1.00 9.05 N ATOM 872 CA THR A 55 8.415 5.891 -4.593 1.00 9.03 C ATOM 873 C THR A 55 8.460 5.235 -3.218 1.00 8.15 C ATOM 874 O THR A 55 8.269 5.900 -2.179 1.00 5.91 O ATOM 875 CB THR A 55 9.684 5.652 -5.406 1.00 11.15 C ATOM 876 OG1 THR A 55 10.764 6.334 -4.749 1.00 11.95 O ATOM 877 CG2 THR A 55 9.527 6.146 -6.811 1.00 11.71 C ATOM 0 H THR A 55 8.610 7.970 -4.734 1.00 9.05 H new ATOM 0 HA THR A 55 7.616 5.342 -5.092 1.00 9.03 H new ATOM 0 HB THR A 55 9.889 4.583 -5.464 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.456 7.211 -4.439 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.447 5.962 -7.366 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.702 5.620 -7.291 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.318 7.216 -6.799 1.00 11.71 H new ATOM 885 N LEU A 56 8.819 3.947 -3.197 1.00 6.91 N ATOM 886 CA LEU A 56 9.145 3.195 -1.975 1.00 8.29 C ATOM 887 C LEU A 56 10.372 3.711 -1.231 1.00 8.05 C ATOM 888 O LEU A 56 10.468 3.789 -0.055 1.00 10.17 O ATOM 889 CB LEU A 56 9.408 1.682 -2.220 1.00 6.60 C ATOM 890 CG LEU A 56 8.185 0.677 -2.058 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.994 1.000 -2.958 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.742 -0.747 -2.176 1.00 8.64 C ATOM 0 H LEU A 56 8.893 3.385 -4.045 1.00 6.91 H new ATOM 0 HA LEU A 56 8.246 3.343 -1.377 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.801 1.570 -3.231 1.00 6.60 H new ATOM 0 HB3 LEU A 56 10.195 1.364 -1.536 1.00 6.60 H new ATOM 0 HG LEU A 56 7.733 0.787 -1.072 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.202 0.270 -2.789 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.623 1.998 -2.726 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.306 0.962 -4.002 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.929 -1.466 -2.070 1.00 8.64 H new ATOM 0 HD22 LEU A 56 9.213 -0.874 -3.151 1.00 8.64 H new ATOM 0 HD23 LEU A 56 9.480 -0.915 -1.392 1.00 8.64 H new ATOM 904 N SER A 57 11.430 4.076 -2.046 1.00 8.92 N ATOM 905 CA SER A 57 12.754 4.549 -1.622 1.00 9.00 C ATOM 906 C SER A 57 12.568 5.902 -0.834 1.00 9.44 C ATOM 907 O SER A 57 13.266 6.141 0.166 1.00 10.91 O ATOM 908 CB SER A 57 13.745 4.785 -2.815 1.00 10.32 C ATOM 909 OG SER A 57 15.087 4.997 -2.318 1.00 13.59 O ATOM 0 H SER A 57 11.350 4.036 -3.062 1.00 8.92 H new ATOM 0 HA SER A 57 13.194 3.770 -0.999 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.730 3.925 -3.485 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.425 5.649 -3.397 1.00 10.32 H new ATOM 0 HG SER A 57 15.696 5.142 -3.072 1.00 13.59 H new ATOM 915 N ASP A 58 11.627 6.726 -1.239 1.00 9.11 N ATOM 916 CA ASP A 58 11.174 7.921 -0.588 1.00 7.91 C ATOM 917 C ASP A 58 10.602 7.700 0.774 1.00 9.12 C ATOM 918 O ASP A 58 10.655 8.648 1.596 1.00 8.61 O ATOM 919 CB ASP A 58 10.245 8.784 -1.447 1.00 8.41 C ATOM 920 CG ASP A 58 10.884 9.193 -2.814 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.843 9.967 -2.919 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.331 8.676 -3.750 1.00 11.70 O ATOM 0 H ASP A 58 11.120 6.556 -2.108 1.00 9.11 H new ATOM 0 HA ASP A 58 12.093 8.491 -0.448 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.320 8.238 -1.633 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.978 9.684 -0.893 1.00 8.41 H new ATOM 927 N TYR A 59 10.077 6.476 1.104 1.00 7.97 N ATOM 928 CA TYR A 59 9.561 6.227 2.404 1.00 8.45 C ATOM 929 C TYR A 59 10.439 5.252 3.184 1.00 10.98 C ATOM 930 O TYR A 59 10.160 4.769 4.263 1.00 12.95 O ATOM 931 CB TYR A 59 8.104 5.572 2.304 1.00 7.94 C ATOM 932 CG TYR A 59 7.157 6.723 2.007 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.767 7.459 3.133 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.719 7.045 0.706 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.848 8.525 2.950 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.790 8.080 0.528 1.00 6.52 C ATOM 937 CZ TYR A 59 5.352 8.800 1.644 1.00 6.76 C ATOM 938 OH TYR A 59 4.411 9.787 1.573 1.00 7.63 O ATOM 0 H TYR A 59 10.021 5.684 0.464 1.00 7.97 H new ATOM 0 HA TYR A 59 9.530 7.188 2.918 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.066 4.820 1.516 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.834 5.073 3.235 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.155 7.222 4.113 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.096 6.499 -0.146 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.528 9.121 3.792 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.418 8.318 -0.458 1.00 6.52 H new ATOM 0 HH TYR A 59 4.566 10.439 2.288 1.00 7.63 H new ATOM 948 N ASN A 60 11.626 4.921 2.590 1.00 12.38 N ATOM 949 CA ASN A 60 12.709 4.070 2.996 1.00 13.94 C ATOM 950 C ASN A 60 12.265 2.683 3.362 1.00 14.16 C ATOM 951 O ASN A 60 12.586 2.166 4.390 1.00 14.26 O ATOM 952 CB ASN A 60 13.501 4.713 4.195 1.00 19.23 C ATOM 953 CG ASN A 60 14.173 5.980 3.704 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.062 5.879 2.845 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.850 7.094 4.385 1.00 24.09 N ATOM 0 H ASN A 60 11.841 5.326 1.679 1.00 12.38 H new ATOM 0 HA ASN A 60 13.364 3.977 2.130 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.824 4.938 5.019 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.245 4.013 4.576 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.357 7.962 4.212 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.098 7.071 5.074 1.00 24.09 H new ATOM 962 N ILE A 61 11.362 2.134 2.516 1.00 11.08 N ATOM 963 CA ILE A 61 10.697 0.820 2.790 1.00 11.78 C ATOM 964 C ILE A 61 11.608 -0.316 2.380 1.00 13.74 C ATOM 965 O ILE A 61 12.067 -0.331 1.251 1.00 14.60 O ATOM 966 CB ILE A 61 9.351 0.743 2.025 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.460 1.900 2.478 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.626 -0.601 2.146 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.042 1.981 1.887 1.00 11.42 C ATOM 0 H ILE A 61 11.073 2.571 1.641 1.00 11.08 H new ATOM 0 HA ILE A 61 10.497 0.734 3.858 1.00 11.78 H new ATOM 0 HB ILE A 61 9.580 0.830 0.963 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.369 1.849 3.563 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.975 2.832 2.245 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.695 -0.564 1.580 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.261 -1.394 1.750 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.406 -0.802 3.194 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.526 2.849 2.297 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.104 2.075 0.803 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.489 1.077 2.142 1.00 11.42 H new ATOM 981 N GLN A 62 11.998 -1.333 3.208 1.00 13.97 N ATOM 982 CA GLN A 62 12.892 -2.377 2.859 1.00 15.52 C ATOM 983 C GLN A 62 12.236 -3.705 2.624 1.00 13.94 C ATOM 984 O GLN A 62 11.032 -3.926 2.836 1.00 12.15 O ATOM 985 CB GLN A 62 13.884 -2.493 4.014 1.00 19.53 C ATOM 986 CG GLN A 62 14.584 -1.168 4.455 1.00 26.38 C ATOM 987 CD GLN A 62 15.218 -0.420 3.319 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.000 -0.942 2.511 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.856 0.913 3.247 1.00 32.71 N ATOM 0 H GLN A 62 11.659 -1.410 4.167 1.00 13.97 H new ATOM 0 HA GLN A 62 13.362 -2.124 1.909 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.360 -2.907 4.875 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.655 -3.211 3.734 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.851 -0.523 4.940 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.347 -1.399 5.198 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.209 1.304 3.932 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.236 1.505 2.509 1.00 32.71 H new ATOM 998 N LYS A 63 12.943 -4.699 2.121 1.00 11.73 N ATOM 999 CA LYS A 63 12.562 -6.110 2.026 1.00 11.97 C ATOM 1000 C LYS A 63 12.063 -6.672 3.414 1.00 10.41 C ATOM 1001 O LYS A 63 12.671 -6.469 4.418 1.00 9.59 O ATOM 1002 CB LYS A 63 13.669 -6.944 1.358 1.00 13.73 C ATOM 1003 CG LYS A 63 14.968 -6.749 2.091 1.00 16.98 C ATOM 1004 CD LYS A 63 16.241 -7.437 1.489 1.00 20.19 C ATOM 1005 CE LYS A 63 17.540 -7.088 2.222 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.124 -5.842 1.720 1.00 25.97 N ATOM 0 H LYS A 63 13.873 -4.536 1.736 1.00 11.73 H new ATOM 0 HA LYS A 63 11.700 -6.195 1.364 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.394 -7.999 1.361 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.781 -6.647 0.315 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.162 -5.678 2.156 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.838 -7.112 3.111 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.102 -8.518 1.510 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.337 -7.149 0.442 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.342 -6.993 3.290 1.00 23.42 H new ATOM 0 HE3 LYS A 63 18.256 -7.901 2.101 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 19.002 -5.636 2.238 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.336 -5.941 0.707 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.450 -5.062 1.858 1.00 25.97 H new ATOM 1020 N GLU A 64 10.839 -7.283 3.369 1.00 10.04 N ATOM 1021 CA GLU A 64 10.189 -8.022 4.395 1.00 10.94 C ATOM 1022 C GLU A 64 9.449 -7.099 5.325 1.00 9.74 C ATOM 1023 O GLU A 64 9.050 -7.577 6.389 1.00 9.42 O ATOM 1024 CB GLU A 64 11.108 -8.945 5.197 1.00 18.31 C ATOM 1025 CG GLU A 64 11.996 -9.794 4.296 1.00 24.16 C ATOM 1026 CD GLU A 64 12.852 -10.686 5.179 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.574 -10.172 6.062 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.832 -11.923 4.972 1.00 31.72 O ATOM 0 H GLU A 64 10.269 -7.242 2.524 1.00 10.04 H new ATOM 0 HA GLU A 64 9.489 -8.677 3.875 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.732 -8.347 5.861 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.505 -9.597 5.829 1.00 18.31 H new ATOM 0 HG2 GLU A 64 11.388 -10.397 3.622 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.626 -9.158 3.674 1.00 24.16 H new ATOM 1035 N SER A 65 9.147 -5.847 4.893 1.00 6.85 N ATOM 1036 CA SER A 65 8.186 -4.941 5.543 1.00 6.90 C ATOM 1037 C SER A 65 6.724 -5.328 5.698 1.00 4.72 C ATOM 1038 O SER A 65 6.107 -5.967 4.880 1.00 3.91 O ATOM 1039 CB SER A 65 8.154 -3.549 4.895 1.00 7.28 C ATOM 1040 OG SER A 65 9.454 -2.968 4.717 1.00 10.56 O ATOM 0 H SER A 65 9.579 -5.438 4.064 1.00 6.85 H new ATOM 0 HA SER A 65 8.619 -4.989 6.542 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.661 -3.620 3.925 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.549 -2.884 5.512 1.00 7.28 H new ATOM 0 HG SER A 65 9.973 -3.514 4.091 1.00 10.56 H new ATOM 1046 N THR A 66 6.089 -4.891 6.784 1.00 4.48 N ATOM 1047 CA THR A 66 4.632 -5.080 6.981 1.00 3.80 C ATOM 1048 C THR A 66 4.062 -3.641 6.697 1.00 4.60 C ATOM 1049 O THR A 66 4.460 -2.709 7.428 1.00 5.33 O ATOM 1050 CB THR A 66 4.326 -5.534 8.383 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.924 -6.746 8.628 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.841 -5.668 8.602 1.00 3.40 C ATOM 0 H THR A 66 6.552 -4.401 7.549 1.00 4.48 H new ATOM 0 HA THR A 66 4.199 -5.848 6.340 1.00 3.80 H new ATOM 0 HB THR A 66 4.716 -4.780 9.067 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.721 -7.032 9.543 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.652 -5.997 9.624 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.360 -4.704 8.437 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.435 -6.400 7.904 1.00 3.40 H new ATOM 1060 N LEU A 67 3.147 -3.514 5.757 1.00 4.17 N ATOM 1061 CA LEU A 67 2.405 -2.285 5.538 1.00 3.85 C ATOM 1062 C LEU A 67 1.000 -2.563 6.010 1.00 3.80 C ATOM 1063 O LEU A 67 0.518 -3.710 6.085 1.00 5.54 O ATOM 1064 CB LEU A 67 2.418 -1.927 3.975 1.00 7.18 C ATOM 1065 CG LEU A 67 3.688 -1.302 3.391 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.776 -2.294 3.401 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.377 -0.801 1.956 1.00 11.66 C ATOM 0 H LEU A 67 2.894 -4.267 5.117 1.00 4.17 H new ATOM 0 HA LEU A 67 2.837 -1.439 6.073 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.211 -2.843 3.421 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.591 -1.244 3.782 1.00 7.18 H new ATOM 0 HG LEU A 67 4.014 -0.453 3.992 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.679 -1.848 2.985 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.968 -2.613 4.425 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.488 -3.156 2.800 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.272 -0.352 1.525 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.059 -1.641 1.338 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.581 -0.057 1.995 1.00 11.66 H new ATOM 1079 N HIS A 68 0.284 -1.489 6.318 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.095 -1.537 6.756 1.00 4.17 C ATOM 1081 C HIS A 68 -2.000 -1.107 5.640 1.00 5.32 C ATOM 1082 O HIS A 68 -1.703 -0.216 4.916 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.226 -0.682 8.094 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.291 -1.190 9.162 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.045 -0.936 9.153 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.525 -2.016 10.171 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.588 -1.612 10.187 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.635 -2.277 10.897 1.00 16.30 N ATOM 0 H HIS A 68 0.659 -0.542 6.267 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.411 -2.551 7.001 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.006 0.364 7.883 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.253 -0.725 8.456 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.494 -2.435 10.402 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.642 -1.624 10.421 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.743 -2.829 11.748 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.229 -1.726 5.546 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.163 -1.293 4.475 1.00 3.97 C ATOM 1098 C LEU A 69 -5.433 -0.889 5.226 1.00 5.07 C ATOM 1099 O LEU A 69 -5.886 -1.613 6.108 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.494 -2.477 3.550 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.584 -2.166 2.495 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.272 -0.965 1.596 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.035 -3.347 1.672 1.00 9.96 C ATOM 0 H LEU A 69 -3.566 -2.471 6.156 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.745 -0.494 3.863 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.585 -2.789 3.037 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.822 -3.320 4.159 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.431 -1.888 3.122 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.087 -0.819 0.888 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.160 -0.071 2.209 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.346 -1.149 1.051 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.799 -3.026 0.963 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.184 -3.757 1.128 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.448 -4.112 2.329 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.027 0.275 4.914 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.209 0.838 5.495 1.00 6.26 C ATOM 1117 C VAL A 70 -8.168 1.195 4.355 1.00 9.22 C ATOM 1118 O VAL A 70 -7.865 1.933 3.374 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.995 2.075 6.420 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.333 2.742 6.893 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.197 1.736 7.688 1.00 8.54 C ATOM 0 H VAL A 70 -5.644 0.879 4.187 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.613 0.078 6.163 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.439 2.770 5.790 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.108 3.595 7.533 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.899 3.079 6.024 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.924 2.016 7.451 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.078 2.634 8.294 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.731 0.979 8.262 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.215 1.355 7.409 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.339 0.591 4.370 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.423 0.874 3.388 1.00 16.06 C ATOM 1133 C LEU A 71 -11.093 2.147 3.571 1.00 18.09 C ATOM 1134 O LEU A 71 -11.095 2.673 4.693 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.424 -0.373 3.354 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.981 -1.655 2.544 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -9.696 -2.427 3.019 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -12.079 -2.689 2.609 1.00 19.57 C ATOM 0 H LEU A 71 -9.589 -0.118 5.059 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.961 0.992 2.408 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.614 -0.677 4.383 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.373 -0.029 2.943 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.763 -1.237 1.561 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -9.522 -3.281 2.365 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -8.835 -1.759 2.981 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -9.839 -2.776 4.042 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -11.777 -3.576 2.051 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.263 -2.960 3.649 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -12.991 -2.279 2.174 1.00 19.57 H new