USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 477 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 24 GLN : amide:sc= 1.4 K(o=1.9,f=-5.1!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.467 K(o=1.9,f=-5.1) USER MOD Single : A 1 ALA N :NH3+ -114:sc= 0.111 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 1.23 K(o=1.2,f=-5.5!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 70:sc= 0.891 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0841! USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -41:sc= 0.685 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0.8 K(o=0.8,f=-9.8!) USER MOD Single : A 28 ASN : amide:sc= 0.29 K(o=0.29,f=-11!) USER MOD Single : A 30 GLN : amide:sc= -0.566 K(o=-0.57,f=-4.7!) USER MOD Single : A 31 ASN : amide:sc= 0.659 K(o=0.66,f=-0.072) USER MOD Single : A 35 ASN : amide:sc= 1.14 K(o=1.1,f=-0.12) USER MOD Single : A 51 MET CE :methyl -111:sc= -2.24 (180deg=-5.55!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.274 7.131 -1.066 1.00 1.60 N ATOM 2 CA ALA A 1 20.381 8.200 -2.110 1.00 1.56 C ATOM 3 C ALA A 1 20.672 9.556 -1.451 1.00 1.45 C ATOM 4 O ALA A 1 20.548 9.703 -0.253 1.00 1.39 O ATOM 5 CB ALA A 1 19.014 8.220 -2.805 1.00 1.55 C ATOM 0 H1 ALA A 1 21.059 6.457 -1.177 1.00 1.60 H new ATOM 0 H2 ALA A 1 20.320 7.563 -0.121 1.00 1.60 H new ATOM 0 H3 ALA A 1 19.369 6.630 -1.174 1.00 1.60 H new ATOM 0 HA ALA A 1 21.190 8.009 -2.814 1.00 1.56 H new ATOM 0 HB1 ALA A 1 19.014 8.981 -3.586 1.00 1.55 H new ATOM 0 HB2 ALA A 1 18.817 7.244 -3.249 1.00 1.55 H new ATOM 0 HB3 ALA A 1 18.238 8.449 -2.075 1.00 1.55 H new ATOM 13 N MET A 2 21.065 10.540 -2.222 1.00 1.47 N ATOM 14 CA MET A 2 21.373 11.882 -1.637 1.00 1.42 C ATOM 15 C MET A 2 20.141 12.799 -1.691 1.00 1.32 C ATOM 16 O MET A 2 19.732 13.354 -0.691 1.00 1.23 O ATOM 17 CB MET A 2 22.496 12.438 -2.513 1.00 1.56 C ATOM 18 CG MET A 2 23.729 11.538 -2.400 1.00 1.66 C ATOM 19 SD MET A 2 23.760 10.386 -3.798 1.00 1.84 S ATOM 20 CE MET A 2 25.129 11.159 -4.692 1.00 2.11 C ATOM 0 H MET A 2 21.186 10.472 -3.232 1.00 1.47 H new ATOM 0 HA MET A 2 21.660 11.815 -0.588 1.00 1.42 H new ATOM 0 HB2 MET A 2 22.168 12.493 -3.551 1.00 1.56 H new ATOM 0 HB3 MET A 2 22.744 13.453 -2.203 1.00 1.56 H new ATOM 0 HG2 MET A 2 24.636 12.143 -2.392 1.00 1.66 H new ATOM 0 HG3 MET A 2 23.706 10.987 -1.460 1.00 1.66 H new ATOM 0 HE1 MET A 2 25.326 10.602 -5.608 1.00 2.11 H new ATOM 0 HE2 MET A 2 24.866 12.187 -4.942 1.00 2.11 H new ATOM 0 HE3 MET A 2 26.021 11.155 -4.066 1.00 2.11 H new ATOM 30 N GLU A 3 19.556 12.969 -2.850 1.00 1.35 N ATOM 31 CA GLU A 3 18.359 13.860 -2.969 1.00 1.28 C ATOM 32 C GLU A 3 17.071 13.032 -3.062 1.00 1.21 C ATOM 33 O GLU A 3 16.146 13.221 -2.291 1.00 1.09 O ATOM 34 CB GLU A 3 18.587 14.657 -4.260 1.00 1.42 C ATOM 35 CG GLU A 3 17.349 15.511 -4.579 1.00 1.38 C ATOM 36 CD GLU A 3 16.929 16.317 -3.346 1.00 1.30 C ATOM 37 OE1 GLU A 3 17.774 16.994 -2.783 1.00 1.36 O ATOM 38 OE2 GLU A 3 15.770 16.239 -2.982 1.00 1.22 O ATOM 0 H GLU A 3 19.855 12.529 -3.720 1.00 1.35 H new ATOM 0 HA GLU A 3 18.244 14.509 -2.101 1.00 1.28 H new ATOM 0 HB2 GLU A 3 19.462 15.298 -4.151 1.00 1.42 H new ATOM 0 HB3 GLU A 3 18.791 13.976 -5.086 1.00 1.42 H new ATOM 0 HG2 GLU A 3 17.568 16.186 -5.406 1.00 1.38 H new ATOM 0 HG3 GLU A 3 16.528 14.869 -4.900 1.00 1.38 H new ATOM 45 N LYS A 4 17.003 12.112 -3.997 1.00 1.29 N ATOM 46 CA LYS A 4 15.772 11.269 -4.146 1.00 1.26 C ATOM 47 C LYS A 4 15.346 10.681 -2.795 1.00 1.15 C ATOM 48 O LYS A 4 14.172 10.495 -2.538 1.00 1.08 O ATOM 49 CB LYS A 4 16.155 10.158 -5.131 1.00 1.41 C ATOM 50 CG LYS A 4 15.964 10.662 -6.566 1.00 1.52 C ATOM 51 CD LYS A 4 15.759 9.473 -7.510 1.00 1.66 C ATOM 52 CE LYS A 4 16.453 9.751 -8.848 1.00 1.81 C ATOM 53 NZ LYS A 4 15.806 8.822 -9.824 1.00 1.90 N ATOM 0 H LYS A 4 17.748 11.909 -4.664 1.00 1.29 H new ATOM 0 HA LYS A 4 14.925 11.852 -4.507 1.00 1.26 H new ATOM 0 HB2 LYS A 4 17.191 9.859 -4.974 1.00 1.41 H new ATOM 0 HB3 LYS A 4 15.539 9.276 -4.959 1.00 1.41 H new ATOM 0 HG2 LYS A 4 15.104 11.330 -6.615 1.00 1.52 H new ATOM 0 HG3 LYS A 4 16.834 11.240 -6.877 1.00 1.52 H new ATOM 0 HD2 LYS A 4 16.163 8.566 -7.061 1.00 1.66 H new ATOM 0 HD3 LYS A 4 14.694 9.302 -7.670 1.00 1.66 H new ATOM 0 HE2 LYS A 4 16.325 10.791 -9.150 1.00 1.81 H new ATOM 0 HE3 LYS A 4 17.525 9.568 -8.781 1.00 1.81 H new ATOM 0 HZ1 LYS A 4 16.230 8.955 -10.764 1.00 1.90 H new ATOM 0 HZ2 LYS A 4 15.950 7.839 -9.516 1.00 1.90 H new ATOM 0 HZ3 LYS A 4 14.787 9.024 -9.873 1.00 1.90 H new ATOM 67 N VAL A 5 16.293 10.413 -1.932 1.00 1.15 N ATOM 68 CA VAL A 5 15.958 9.856 -0.583 1.00 1.07 C ATOM 69 C VAL A 5 14.989 10.791 0.151 1.00 0.93 C ATOM 70 O VAL A 5 13.970 10.367 0.665 1.00 0.88 O ATOM 71 CB VAL A 5 17.295 9.736 0.169 1.00 1.12 C ATOM 72 CG1 VAL A 5 17.951 11.111 0.332 1.00 1.09 C ATOM 73 CG2 VAL A 5 17.043 9.135 1.552 1.00 1.09 C ATOM 0 H VAL A 5 17.288 10.556 -2.103 1.00 1.15 H new ATOM 0 HA VAL A 5 15.464 8.887 -0.654 1.00 1.07 H new ATOM 0 HB VAL A 5 17.962 9.094 -0.406 1.00 1.12 H new ATOM 0 HG11 VAL A 5 18.895 11.003 0.866 1.00 1.09 H new ATOM 0 HG12 VAL A 5 18.138 11.544 -0.651 1.00 1.09 H new ATOM 0 HG13 VAL A 5 17.288 11.766 0.897 1.00 1.09 H new ATOM 0 HG21 VAL A 5 17.988 9.048 2.089 1.00 1.09 H new ATOM 0 HG22 VAL A 5 16.366 9.781 2.111 1.00 1.09 H new ATOM 0 HG23 VAL A 5 16.595 8.147 1.443 1.00 1.09 H new ATOM 83 N GLN A 6 15.282 12.060 0.171 1.00 0.89 N ATOM 84 CA GLN A 6 14.374 13.027 0.836 1.00 0.79 C ATOM 85 C GLN A 6 13.233 13.373 -0.124 1.00 0.76 C ATOM 86 O GLN A 6 12.113 13.618 0.284 1.00 0.67 O ATOM 87 CB GLN A 6 15.249 14.248 1.164 1.00 0.83 C ATOM 88 CG GLN A 6 15.297 15.225 -0.023 1.00 0.93 C ATOM 89 CD GLN A 6 15.833 16.575 0.449 1.00 0.97 C ATOM 90 OE1 GLN A 6 15.274 17.185 1.340 1.00 0.93 O ATOM 91 NE2 GLN A 6 16.885 17.080 -0.117 1.00 1.11 N ATOM 0 H GLN A 6 16.117 12.469 -0.248 1.00 0.89 H new ATOM 0 HA GLN A 6 13.915 12.638 1.745 1.00 0.79 H new ATOM 0 HB2 GLN A 6 14.854 14.757 2.043 1.00 0.83 H new ATOM 0 HB3 GLN A 6 16.259 13.921 1.412 1.00 0.83 H new ATOM 0 HG2 GLN A 6 15.934 14.825 -0.812 1.00 0.93 H new ATOM 0 HG3 GLN A 6 14.301 15.346 -0.449 1.00 0.93 H new ATOM 0 HE21 GLN A 6 17.356 16.571 -0.865 1.00 1.11 H new ATOM 0 HE22 GLN A 6 17.241 17.987 0.186 1.00 1.11 H new ATOM 100 N TYR A 7 13.521 13.365 -1.401 1.00 0.86 N ATOM 101 CA TYR A 7 12.475 13.666 -2.423 1.00 0.87 C ATOM 102 C TYR A 7 11.333 12.650 -2.307 1.00 0.82 C ATOM 103 O TYR A 7 10.177 13.014 -2.197 1.00 0.75 O ATOM 104 CB TYR A 7 13.186 13.538 -3.775 1.00 1.04 C ATOM 105 CG TYR A 7 12.574 14.500 -4.766 1.00 1.12 C ATOM 106 CD1 TYR A 7 13.036 15.819 -4.835 1.00 1.22 C ATOM 107 CD2 TYR A 7 11.547 14.073 -5.617 1.00 1.20 C ATOM 108 CE1 TYR A 7 12.472 16.711 -5.755 1.00 1.36 C ATOM 109 CE2 TYR A 7 10.984 14.966 -6.537 1.00 1.33 C ATOM 110 CZ TYR A 7 11.447 16.286 -6.606 1.00 1.39 C ATOM 111 OH TYR A 7 10.895 17.166 -7.515 1.00 1.57 O ATOM 0 H TYR A 7 14.445 13.161 -1.782 1.00 0.86 H new ATOM 0 HA TYR A 7 12.037 14.656 -2.296 1.00 0.87 H new ATOM 0 HB2 TYR A 7 14.249 13.748 -3.659 1.00 1.04 H new ATOM 0 HB3 TYR A 7 13.102 12.516 -4.146 1.00 1.04 H new ATOM 0 HD1 TYR A 7 13.828 16.149 -4.179 1.00 1.22 H new ATOM 0 HD2 TYR A 7 11.189 13.055 -5.564 1.00 1.20 H new ATOM 0 HE1 TYR A 7 12.829 17.729 -5.808 1.00 1.36 H new ATOM 0 HE2 TYR A 7 10.192 14.637 -7.194 1.00 1.33 H new ATOM 0 HH TYR A 7 10.196 16.710 -8.029 1.00 1.57 H new ATOM 121 N LEU A 8 11.652 11.376 -2.308 1.00 0.88 N ATOM 122 CA LEU A 8 10.582 10.345 -2.177 1.00 0.89 C ATOM 123 C LEU A 8 10.016 10.355 -0.747 1.00 0.77 C ATOM 124 O LEU A 8 8.838 10.130 -0.542 1.00 0.75 O ATOM 125 CB LEU A 8 11.252 9.004 -2.533 1.00 1.04 C ATOM 126 CG LEU A 8 12.122 8.489 -1.379 1.00 1.04 C ATOM 127 CD1 LEU A 8 11.284 7.613 -0.448 1.00 1.07 C ATOM 128 CD2 LEU A 8 13.269 7.652 -1.949 1.00 1.20 C ATOM 0 H LEU A 8 12.601 11.012 -2.393 1.00 0.88 H new ATOM 0 HA LEU A 8 9.735 10.532 -2.837 1.00 0.89 H new ATOM 0 HB2 LEU A 8 10.487 8.265 -2.771 1.00 1.04 H new ATOM 0 HB3 LEU A 8 11.865 9.128 -3.426 1.00 1.04 H new ATOM 0 HG LEU A 8 12.518 9.338 -0.821 1.00 1.04 H new ATOM 0 HD11 LEU A 8 11.907 7.250 0.369 1.00 1.07 H new ATOM 0 HD12 LEU A 8 10.459 8.198 -0.043 1.00 1.07 H new ATOM 0 HD13 LEU A 8 10.887 6.765 -1.006 1.00 1.07 H new ATOM 0 HD21 LEU A 8 13.891 7.283 -1.133 1.00 1.20 H new ATOM 0 HD22 LEU A 8 12.862 6.808 -2.505 1.00 1.20 H new ATOM 0 HD23 LEU A 8 13.873 8.268 -2.615 1.00 1.20 H new ATOM 140 N THR A 9 10.836 10.642 0.241 1.00 0.73 N ATOM 141 CA THR A 9 10.326 10.692 1.651 1.00 0.66 C ATOM 142 C THR A 9 9.334 11.852 1.793 1.00 0.55 C ATOM 143 O THR A 9 8.210 11.671 2.224 1.00 0.54 O ATOM 144 CB THR A 9 11.560 10.927 2.533 1.00 0.68 C ATOM 145 OG1 THR A 9 12.439 9.816 2.421 1.00 0.80 O ATOM 146 CG2 THR A 9 11.131 11.081 3.992 1.00 0.69 C ATOM 0 H THR A 9 11.830 10.842 0.132 1.00 0.73 H new ATOM 0 HA THR A 9 9.807 9.777 1.936 1.00 0.66 H new ATOM 0 HB THR A 9 12.067 11.835 2.205 1.00 0.68 H new ATOM 0 HG1 THR A 9 12.846 9.809 1.530 1.00 0.80 H new ATOM 0 HG21 THR A 9 12.010 11.248 4.614 1.00 0.69 H new ATOM 0 HG22 THR A 9 10.455 11.931 4.085 1.00 0.69 H new ATOM 0 HG23 THR A 9 10.622 10.175 4.319 1.00 0.69 H new ATOM 154 N ARG A 10 9.741 13.042 1.412 1.00 0.51 N ATOM 155 CA ARG A 10 8.827 14.226 1.503 1.00 0.46 C ATOM 156 C ARG A 10 7.556 13.983 0.683 1.00 0.43 C ATOM 157 O ARG A 10 6.469 14.339 1.083 1.00 0.39 O ATOM 158 CB ARG A 10 9.621 15.394 0.915 1.00 0.55 C ATOM 159 CG ARG A 10 10.188 16.255 2.048 1.00 0.61 C ATOM 160 CD ARG A 10 11.712 16.343 1.919 1.00 0.69 C ATOM 161 NE ARG A 10 11.949 17.343 0.837 1.00 0.78 N ATOM 162 CZ ARG A 10 12.277 18.562 1.135 1.00 0.86 C ATOM 163 NH1 ARG A 10 13.504 18.845 1.431 1.00 0.92 N ATOM 164 NH2 ARG A 10 11.373 19.493 1.133 1.00 0.92 N ATOM 0 H ARG A 10 10.670 13.244 1.041 1.00 0.51 H new ATOM 0 HA ARG A 10 8.514 14.420 2.529 1.00 0.46 H new ATOM 0 HB2 ARG A 10 10.431 15.018 0.291 1.00 0.55 H new ATOM 0 HB3 ARG A 10 8.978 15.997 0.274 1.00 0.55 H new ATOM 0 HG2 ARG A 10 9.752 17.253 2.011 1.00 0.61 H new ATOM 0 HG3 ARG A 10 9.920 15.825 3.013 1.00 0.61 H new ATOM 0 HD2 ARG A 10 12.170 16.659 2.856 1.00 0.69 H new ATOM 0 HD3 ARG A 10 12.143 15.375 1.664 1.00 0.69 H new ATOM 0 HE ARG A 10 11.853 17.067 -0.140 1.00 0.78 H new ATOM 0 HH11 ARG A 10 14.211 18.110 1.430 1.00 0.92 H new ATOM 0 HH12 ARG A 10 13.764 19.803 1.666 1.00 0.92 H new ATOM 0 HH21 ARG A 10 10.407 19.265 0.897 1.00 0.92 H new ATOM 0 HH22 ARG A 10 11.628 20.452 1.367 1.00 0.92 H new ATOM 178 N SER A 11 7.693 13.362 -0.450 1.00 0.49 N ATOM 179 CA SER A 11 6.495 13.065 -1.301 1.00 0.52 C ATOM 180 C SER A 11 5.658 11.967 -0.651 1.00 0.51 C ATOM 181 O SER A 11 4.444 11.983 -0.707 1.00 0.51 O ATOM 182 CB SER A 11 7.050 12.575 -2.626 1.00 0.66 C ATOM 183 OG SER A 11 6.199 13.015 -3.683 1.00 0.70 O ATOM 0 H SER A 11 8.583 13.043 -0.832 1.00 0.49 H new ATOM 0 HA SER A 11 5.857 13.940 -1.426 1.00 0.52 H new ATOM 0 HB2 SER A 11 8.060 12.956 -2.774 1.00 0.66 H new ATOM 0 HB3 SER A 11 7.117 11.487 -2.626 1.00 0.66 H new ATOM 0 HG SER A 11 6.555 12.702 -4.541 1.00 0.70 H new ATOM 189 N ALA A 12 6.305 11.020 -0.019 1.00 0.57 N ATOM 190 CA ALA A 12 5.572 9.922 0.663 1.00 0.64 C ATOM 191 C ALA A 12 4.865 10.495 1.884 1.00 0.57 C ATOM 192 O ALA A 12 3.750 10.136 2.203 1.00 0.64 O ATOM 193 CB ALA A 12 6.654 8.924 1.076 1.00 0.75 C ATOM 0 H ALA A 12 7.321 10.965 0.051 1.00 0.57 H new ATOM 0 HA ALA A 12 4.817 9.448 0.035 1.00 0.64 H new ATOM 0 HB1 ALA A 12 6.193 8.079 1.588 1.00 0.75 H new ATOM 0 HB2 ALA A 12 7.178 8.568 0.189 1.00 0.75 H new ATOM 0 HB3 ALA A 12 7.363 9.412 1.745 1.00 0.75 H new ATOM 199 N ILE A 13 5.516 11.406 2.547 1.00 0.49 N ATOM 200 CA ILE A 13 4.915 12.054 3.743 1.00 0.49 C ATOM 201 C ILE A 13 4.044 13.249 3.319 1.00 0.41 C ATOM 202 O ILE A 13 3.231 13.730 4.089 1.00 0.47 O ATOM 203 CB ILE A 13 6.099 12.518 4.597 1.00 0.51 C ATOM 204 CG1 ILE A 13 5.637 12.718 6.043 1.00 0.63 C ATOM 205 CG2 ILE A 13 6.633 13.842 4.051 1.00 0.42 C ATOM 206 CD1 ILE A 13 6.855 12.775 6.967 1.00 0.80 C ATOM 0 H ILE A 13 6.452 11.734 2.308 1.00 0.49 H new ATOM 0 HA ILE A 13 4.268 11.372 4.296 1.00 0.49 H new ATOM 0 HB ILE A 13 6.886 11.765 4.565 1.00 0.51 H new ATOM 0 HG12 ILE A 13 5.060 13.639 6.127 1.00 0.63 H new ATOM 0 HG13 ILE A 13 4.979 11.902 6.342 1.00 0.63 H new ATOM 0 HG21 ILE A 13 7.476 14.173 4.658 1.00 0.42 H new ATOM 0 HG22 ILE A 13 6.960 13.705 3.020 1.00 0.42 H new ATOM 0 HG23 ILE A 13 5.844 14.594 4.084 1.00 0.42 H new ATOM 0 HD11 ILE A 13 6.525 12.917 7.996 1.00 0.80 H new ATOM 0 HD12 ILE A 13 7.413 11.842 6.891 1.00 0.80 H new ATOM 0 HD13 ILE A 13 7.496 13.606 6.673 1.00 0.80 H new ATOM 218 N ARG A 14 4.220 13.733 2.102 1.00 0.33 N ATOM 219 CA ARG A 14 3.414 14.903 1.606 1.00 0.31 C ATOM 220 C ARG A 14 1.967 14.788 2.093 1.00 0.35 C ATOM 221 O ARG A 14 1.369 15.757 2.511 1.00 0.42 O ATOM 222 CB ARG A 14 3.514 14.826 0.072 1.00 0.34 C ATOM 223 CG ARG A 14 2.145 15.055 -0.582 1.00 0.31 C ATOM 224 CD ARG A 14 2.333 15.312 -2.080 1.00 0.36 C ATOM 225 NE ARG A 14 2.776 14.002 -2.652 1.00 0.40 N ATOM 226 CZ ARG A 14 2.859 13.847 -3.938 1.00 0.45 C ATOM 227 NH1 ARG A 14 1.811 14.031 -4.679 1.00 0.46 N ATOM 228 NH2 ARG A 14 3.984 13.499 -4.478 1.00 0.55 N ATOM 0 H ARG A 14 4.892 13.364 1.429 1.00 0.33 H new ATOM 0 HA ARG A 14 3.780 15.861 1.976 1.00 0.31 H new ATOM 0 HB2 ARG A 14 4.222 15.573 -0.287 1.00 0.34 H new ATOM 0 HB3 ARG A 14 3.903 13.851 -0.222 1.00 0.34 H new ATOM 0 HG2 ARG A 14 1.506 14.185 -0.428 1.00 0.31 H new ATOM 0 HG3 ARG A 14 1.645 15.904 -0.116 1.00 0.31 H new ATOM 0 HD2 ARG A 14 1.404 15.649 -2.541 1.00 0.36 H new ATOM 0 HD3 ARG A 14 3.076 16.090 -2.256 1.00 0.36 H new ATOM 0 HE ARG A 14 3.013 13.229 -2.030 1.00 0.40 H new ATOM 0 HH11 ARG A 14 0.924 14.297 -4.251 1.00 0.46 H new ATOM 0 HH12 ARG A 14 1.873 13.910 -5.690 1.00 0.46 H new ATOM 0 HH21 ARG A 14 4.805 13.347 -3.892 1.00 0.55 H new ATOM 0 HH22 ARG A 14 4.049 13.377 -5.489 1.00 0.55 H new ATOM 242 N ARG A 15 1.440 13.598 2.081 1.00 0.38 N ATOM 243 CA ARG A 15 0.050 13.338 2.577 1.00 0.48 C ATOM 244 C ARG A 15 -0.254 14.134 3.853 1.00 0.57 C ATOM 245 O ARG A 15 -1.360 14.581 4.081 1.00 0.66 O ATOM 246 CB ARG A 15 0.049 11.855 2.917 1.00 0.59 C ATOM 247 CG ARG A 15 1.293 11.476 3.742 1.00 0.60 C ATOM 248 CD ARG A 15 1.501 9.963 3.693 1.00 0.68 C ATOM 249 NE ARG A 15 0.267 9.377 4.295 1.00 0.75 N ATOM 250 CZ ARG A 15 0.038 8.104 4.202 1.00 0.82 C ATOM 251 NH1 ARG A 15 -0.038 7.539 3.041 1.00 0.78 N ATOM 252 NH2 ARG A 15 -0.106 7.395 5.274 1.00 0.96 N ATOM 0 H ARG A 15 1.924 12.768 1.739 1.00 0.38 H new ATOM 0 HA ARG A 15 -0.696 13.627 1.836 1.00 0.48 H new ATOM 0 HB2 ARG A 15 -0.852 11.608 3.478 1.00 0.59 H new ATOM 0 HB3 ARG A 15 0.025 11.268 1.999 1.00 0.59 H new ATOM 0 HG2 ARG A 15 2.172 11.987 3.348 1.00 0.60 H new ATOM 0 HG3 ARG A 15 1.170 11.803 4.775 1.00 0.60 H new ATOM 0 HD2 ARG A 15 1.641 9.618 2.669 1.00 0.68 H new ATOM 0 HD3 ARG A 15 2.389 9.670 4.252 1.00 0.68 H new ATOM 0 HE ARG A 15 -0.398 9.979 4.781 1.00 0.75 H new ATOM 0 HH11 ARG A 15 0.082 8.095 2.194 1.00 0.78 H new ATOM 0 HH12 ARG A 15 -0.218 6.537 2.972 1.00 0.78 H new ATOM 0 HH21 ARG A 15 -0.039 7.837 6.191 1.00 0.96 H new ATOM 0 HH22 ARG A 15 -0.286 6.394 5.203 1.00 0.96 H new ATOM 266 N ALA A 16 0.729 14.286 4.685 1.00 0.59 N ATOM 267 CA ALA A 16 0.543 15.036 5.964 1.00 0.73 C ATOM 268 C ALA A 16 1.331 16.348 5.951 1.00 0.73 C ATOM 269 O ALA A 16 1.200 17.170 6.837 1.00 0.86 O ATOM 270 CB ALA A 16 1.126 14.109 7.017 1.00 0.80 C ATOM 0 H ALA A 16 1.669 13.920 4.537 1.00 0.59 H new ATOM 0 HA ALA A 16 -0.501 15.296 6.139 1.00 0.73 H new ATOM 0 HB1 ALA A 16 1.037 14.573 7.999 1.00 0.80 H new ATOM 0 HB2 ALA A 16 0.583 13.164 7.011 1.00 0.80 H new ATOM 0 HB3 ALA A 16 2.177 13.924 6.797 1.00 0.80 H new ATOM 276 N SER A 17 2.169 16.532 4.971 1.00 0.62 N ATOM 277 CA SER A 17 3.001 17.776 4.924 1.00 0.68 C ATOM 278 C SER A 17 2.620 18.686 3.753 1.00 0.69 C ATOM 279 O SER A 17 2.642 19.894 3.872 1.00 0.81 O ATOM 280 CB SER A 17 4.433 17.272 4.753 1.00 0.61 C ATOM 281 OG SER A 17 5.343 18.228 5.289 1.00 0.81 O ATOM 0 H SER A 17 2.317 15.880 4.201 1.00 0.62 H new ATOM 0 HA SER A 17 2.860 18.378 5.822 1.00 0.68 H new ATOM 0 HB2 SER A 17 4.555 16.315 5.260 1.00 0.61 H new ATOM 0 HB3 SER A 17 4.646 17.104 3.697 1.00 0.61 H new ATOM 0 HG SER A 17 6.261 17.903 5.180 1.00 0.81 H new ATOM 287 N THR A 18 2.282 18.128 2.625 1.00 0.58 N ATOM 288 CA THR A 18 1.914 18.993 1.455 1.00 0.64 C ATOM 289 C THR A 18 0.866 18.333 0.541 1.00 0.56 C ATOM 290 O THR A 18 0.753 18.672 -0.622 1.00 0.61 O ATOM 291 CB THR A 18 3.227 19.259 0.700 1.00 0.66 C ATOM 292 OG1 THR A 18 2.997 20.212 -0.330 1.00 0.79 O ATOM 293 CG2 THR A 18 3.758 17.968 0.077 1.00 0.56 C ATOM 0 H THR A 18 2.243 17.123 2.457 1.00 0.58 H new ATOM 0 HA THR A 18 1.449 19.919 1.794 1.00 0.64 H new ATOM 0 HB THR A 18 3.964 19.642 1.406 1.00 0.66 H new ATOM 0 HG1 THR A 18 2.144 20.018 -0.771 1.00 0.79 H new ATOM 0 HG21 THR A 18 4.688 18.175 -0.453 1.00 0.56 H new ATOM 0 HG22 THR A 18 3.944 17.235 0.862 1.00 0.56 H new ATOM 0 HG23 THR A 18 3.022 17.572 -0.623 1.00 0.56 H new ATOM 301 N ILE A 19 0.103 17.403 1.052 1.00 0.49 N ATOM 302 CA ILE A 19 -0.943 16.730 0.215 1.00 0.42 C ATOM 303 C ILE A 19 -1.975 17.743 -0.293 1.00 0.48 C ATOM 304 O ILE A 19 -2.354 18.670 0.394 1.00 0.59 O ATOM 305 CB ILE A 19 -1.590 15.695 1.141 1.00 0.40 C ATOM 306 CG1 ILE A 19 -2.629 14.877 0.367 1.00 0.34 C ATOM 307 CG2 ILE A 19 -2.270 16.379 2.325 1.00 0.52 C ATOM 308 CD1 ILE A 19 -1.931 14.027 -0.698 1.00 0.30 C ATOM 0 H ILE A 19 0.157 17.077 2.017 1.00 0.49 H new ATOM 0 HA ILE A 19 -0.517 16.265 -0.674 1.00 0.42 H new ATOM 0 HB ILE A 19 -0.806 15.036 1.515 1.00 0.40 H new ATOM 0 HG12 ILE A 19 -3.184 14.235 1.052 1.00 0.34 H new ATOM 0 HG13 ILE A 19 -3.353 15.543 -0.103 1.00 0.34 H new ATOM 0 HG21 ILE A 19 -2.723 15.626 2.970 1.00 0.52 H new ATOM 0 HG22 ILE A 19 -1.531 16.945 2.892 1.00 0.52 H new ATOM 0 HG23 ILE A 19 -3.043 17.056 1.960 1.00 0.52 H new ATOM 0 HD11 ILE A 19 -2.674 13.447 -1.245 1.00 0.30 H new ATOM 0 HD12 ILE A 19 -1.397 14.678 -1.390 1.00 0.30 H new ATOM 0 HD13 ILE A 19 -1.225 13.350 -0.218 1.00 0.30 H new ATOM 320 N GLU A 20 -2.436 17.541 -1.494 1.00 0.45 N ATOM 321 CA GLU A 20 -3.470 18.444 -2.092 1.00 0.51 C ATOM 322 C GLU A 20 -4.817 18.092 -1.450 1.00 0.49 C ATOM 323 O GLU A 20 -4.903 17.966 -0.241 1.00 0.51 O ATOM 324 CB GLU A 20 -3.440 18.087 -3.584 1.00 0.51 C ATOM 325 CG GLU A 20 -3.756 16.588 -3.770 1.00 0.42 C ATOM 326 CD GLU A 20 -4.743 16.400 -4.922 1.00 0.46 C ATOM 327 OE1 GLU A 20 -5.772 17.054 -4.909 1.00 0.50 O ATOM 328 OE2 GLU A 20 -4.460 15.589 -5.789 1.00 0.49 O ATOM 0 H GLU A 20 -2.138 16.777 -2.100 1.00 0.45 H new ATOM 0 HA GLU A 20 -3.301 19.510 -1.938 1.00 0.51 H new ATOM 0 HB2 GLU A 20 -4.167 18.691 -4.126 1.00 0.51 H new ATOM 0 HB3 GLU A 20 -2.460 18.316 -4.002 1.00 0.51 H new ATOM 0 HG2 GLU A 20 -2.838 16.037 -3.974 1.00 0.42 H new ATOM 0 HG3 GLU A 20 -4.176 16.180 -2.851 1.00 0.42 H new ATOM 335 N MET A 21 -5.854 17.849 -2.220 1.00 0.48 N ATOM 336 CA MET A 21 -7.120 17.405 -1.577 1.00 0.48 C ATOM 337 C MET A 21 -6.778 16.091 -0.850 1.00 0.42 C ATOM 338 O MET A 21 -5.667 15.600 -0.987 1.00 0.38 O ATOM 339 CB MET A 21 -8.111 17.174 -2.727 1.00 0.49 C ATOM 340 CG MET A 21 -8.733 18.509 -3.145 1.00 0.68 C ATOM 341 SD MET A 21 -10.539 18.380 -3.096 1.00 1.36 S ATOM 342 CE MET A 21 -10.892 20.015 -3.790 1.00 2.36 C ATOM 0 H MET A 21 -5.875 17.937 -3.236 1.00 0.48 H new ATOM 0 HA MET A 21 -7.549 18.112 -0.866 1.00 0.48 H new ATOM 0 HB2 MET A 21 -7.600 16.718 -3.575 1.00 0.49 H new ATOM 0 HB3 MET A 21 -8.891 16.480 -2.414 1.00 0.49 H new ATOM 0 HG2 MET A 21 -8.397 19.303 -2.478 1.00 0.68 H new ATOM 0 HG3 MET A 21 -8.405 18.776 -4.149 1.00 0.68 H new ATOM 0 HE1 MET A 21 -11.971 20.158 -3.854 1.00 2.36 H new ATOM 0 HE2 MET A 21 -10.462 20.783 -3.148 1.00 2.36 H new ATOM 0 HE3 MET A 21 -10.456 20.089 -4.786 1.00 2.36 H new ATOM 352 N PRO A 22 -7.687 15.542 -0.100 1.00 0.45 N ATOM 353 CA PRO A 22 -7.353 14.283 0.610 1.00 0.45 C ATOM 354 C PRO A 22 -7.083 13.165 -0.411 1.00 0.40 C ATOM 355 O PRO A 22 -7.932 12.334 -0.682 1.00 0.44 O ATOM 356 CB PRO A 22 -8.599 14.020 1.460 1.00 0.54 C ATOM 357 CG PRO A 22 -9.698 14.755 0.758 1.00 0.56 C ATOM 358 CD PRO A 22 -9.062 15.982 0.156 1.00 0.53 C ATOM 0 HA PRO A 22 -6.453 14.335 1.222 1.00 0.45 H new ATOM 0 HB2 PRO A 22 -8.815 12.954 1.527 1.00 0.54 H new ATOM 0 HB3 PRO A 22 -8.467 14.383 2.479 1.00 0.54 H new ATOM 0 HG2 PRO A 22 -10.152 14.133 -0.013 1.00 0.56 H new ATOM 0 HG3 PRO A 22 -10.491 15.029 1.454 1.00 0.56 H new ATOM 0 HD2 PRO A 22 -9.565 16.290 -0.760 1.00 0.53 H new ATOM 0 HD3 PRO A 22 -9.095 16.831 0.839 1.00 0.53 H new ATOM 366 N GLN A 23 -5.896 13.141 -0.986 1.00 0.34 N ATOM 367 CA GLN A 23 -5.579 12.084 -1.996 1.00 0.35 C ATOM 368 C GLN A 23 -4.889 10.893 -1.327 1.00 0.36 C ATOM 369 O GLN A 23 -5.218 9.755 -1.587 1.00 0.37 O ATOM 370 CB GLN A 23 -4.647 12.760 -3.008 1.00 0.35 C ATOM 371 CG GLN A 23 -4.994 12.283 -4.425 1.00 0.42 C ATOM 372 CD GLN A 23 -6.397 12.762 -4.803 1.00 0.44 C ATOM 373 OE1 GLN A 23 -7.379 12.104 -4.523 1.00 0.50 O ATOM 374 NE2 GLN A 23 -6.539 13.884 -5.434 1.00 0.44 N ATOM 0 H GLN A 23 -5.143 13.803 -0.798 1.00 0.34 H new ATOM 0 HA GLN A 23 -6.476 11.693 -2.475 1.00 0.35 H new ATOM 0 HB2 GLN A 23 -4.748 13.843 -2.943 1.00 0.35 H new ATOM 0 HB3 GLN A 23 -3.609 12.522 -2.777 1.00 0.35 H new ATOM 0 HG2 GLN A 23 -4.264 12.668 -5.137 1.00 0.42 H new ATOM 0 HG3 GLN A 23 -4.945 11.195 -4.475 1.00 0.42 H new ATOM 0 HE21 GLN A 23 -5.719 14.442 -5.673 1.00 0.44 H new ATOM 0 HE22 GLN A 23 -7.471 14.210 -5.692 1.00 0.44 H new ATOM 383 N GLN A 24 -3.953 11.150 -0.454 1.00 0.37 N ATOM 384 CA GLN A 24 -3.246 10.041 0.243 1.00 0.39 C ATOM 385 C GLN A 24 -4.150 9.459 1.329 1.00 0.41 C ATOM 386 O GLN A 24 -4.131 8.274 1.572 1.00 0.43 O ATOM 387 CB GLN A 24 -1.994 10.675 0.857 1.00 0.42 C ATOM 388 CG GLN A 24 -0.824 10.554 -0.128 1.00 0.37 C ATOM 389 CD GLN A 24 -0.307 9.115 -0.134 1.00 0.52 C ATOM 390 OE1 GLN A 24 0.208 8.634 0.859 1.00 0.62 O ATOM 391 NE2 GLN A 24 -0.426 8.397 -1.212 1.00 0.61 N ATOM 0 H GLN A 24 -3.647 12.087 -0.193 1.00 0.37 H new ATOM 0 HA GLN A 24 -2.985 9.225 -0.431 1.00 0.39 H new ATOM 0 HB2 GLN A 24 -2.181 11.723 1.089 1.00 0.42 H new ATOM 0 HB3 GLN A 24 -1.746 10.180 1.796 1.00 0.42 H new ATOM 0 HG2 GLN A 24 -1.147 10.839 -1.129 1.00 0.37 H new ATOM 0 HG3 GLN A 24 -0.024 11.238 0.156 1.00 0.37 H new ATOM 0 HE21 GLN A 24 -0.857 8.796 -2.046 1.00 0.61 H new ATOM 0 HE22 GLN A 24 -0.088 7.435 -1.224 1.00 0.61 H new ATOM 400 N ALA A 25 -4.967 10.266 1.963 1.00 0.41 N ATOM 401 CA ALA A 25 -5.883 9.711 3.001 1.00 0.43 C ATOM 402 C ALA A 25 -6.725 8.600 2.368 1.00 0.41 C ATOM 403 O ALA A 25 -6.756 7.482 2.840 1.00 0.43 O ATOM 404 CB ALA A 25 -6.759 10.891 3.440 1.00 0.45 C ATOM 0 H ALA A 25 -5.037 11.272 1.808 1.00 0.41 H new ATOM 0 HA ALA A 25 -5.358 9.280 3.854 1.00 0.43 H new ATOM 0 HB1 ALA A 25 -7.461 10.558 4.205 1.00 0.45 H new ATOM 0 HB2 ALA A 25 -6.128 11.682 3.846 1.00 0.45 H new ATOM 0 HB3 ALA A 25 -7.312 11.273 2.582 1.00 0.45 H new ATOM 410 N ARG A 26 -7.364 8.892 1.272 1.00 0.39 N ATOM 411 CA ARG A 26 -8.175 7.851 0.578 1.00 0.39 C ATOM 412 C ARG A 26 -7.250 6.855 -0.144 1.00 0.39 C ATOM 413 O ARG A 26 -7.515 5.665 -0.167 1.00 0.41 O ATOM 414 CB ARG A 26 -9.063 8.622 -0.409 1.00 0.39 C ATOM 415 CG ARG A 26 -8.261 9.029 -1.653 1.00 0.42 C ATOM 416 CD ARG A 26 -9.196 9.682 -2.671 1.00 0.45 C ATOM 417 NE ARG A 26 -9.269 11.116 -2.264 1.00 0.44 N ATOM 418 CZ ARG A 26 -10.089 11.917 -2.860 1.00 0.50 C ATOM 419 NH1 ARG A 26 -9.699 12.565 -3.907 1.00 0.55 N ATOM 420 NH2 ARG A 26 -11.290 12.067 -2.402 1.00 0.55 N ATOM 0 H ARG A 26 -7.361 9.808 0.824 1.00 0.39 H new ATOM 0 HA ARG A 26 -8.779 7.261 1.267 1.00 0.39 H new ATOM 0 HB2 ARG A 26 -9.911 8.004 -0.703 1.00 0.39 H new ATOM 0 HB3 ARG A 26 -9.469 9.510 0.076 1.00 0.39 H new ATOM 0 HG2 ARG A 26 -7.467 9.722 -1.376 1.00 0.42 H new ATOM 0 HG3 ARG A 26 -7.782 8.154 -2.092 1.00 0.42 H new ATOM 0 HD2 ARG A 26 -8.810 9.579 -3.685 1.00 0.45 H new ATOM 0 HD3 ARG A 26 -10.182 9.217 -2.657 1.00 0.45 H new ATOM 0 HE ARG A 26 -8.671 11.464 -1.515 1.00 0.44 H new ATOM 0 HH11 ARG A 26 -8.749 12.443 -4.258 1.00 0.55 H new ATOM 0 HH12 ARG A 26 -10.341 13.199 -4.383 1.00 0.55 H new ATOM 0 HH21 ARG A 26 -11.587 11.553 -1.572 1.00 0.55 H new ATOM 0 HH22 ARG A 26 -11.939 12.699 -2.871 1.00 0.55 H new ATOM 434 N GLN A 27 -6.155 7.322 -0.706 1.00 0.38 N ATOM 435 CA GLN A 27 -5.213 6.387 -1.394 1.00 0.40 C ATOM 436 C GLN A 27 -4.601 5.443 -0.358 1.00 0.41 C ATOM 437 O GLN A 27 -4.447 4.261 -0.603 1.00 0.44 O ATOM 438 CB GLN A 27 -4.135 7.268 -2.035 1.00 0.41 C ATOM 439 CG GLN A 27 -3.246 6.415 -2.948 1.00 0.46 C ATOM 440 CD GLN A 27 -2.511 7.319 -3.942 1.00 0.50 C ATOM 441 OE1 GLN A 27 -1.637 8.073 -3.564 1.00 0.56 O ATOM 442 NE2 GLN A 27 -2.828 7.279 -5.203 1.00 0.61 N ATOM 0 H GLN A 27 -5.878 8.304 -0.716 1.00 0.38 H new ATOM 0 HA GLN A 27 -5.709 5.776 -2.148 1.00 0.40 H new ATOM 0 HB2 GLN A 27 -4.600 8.069 -2.610 1.00 0.41 H new ATOM 0 HB3 GLN A 27 -3.530 7.741 -1.261 1.00 0.41 H new ATOM 0 HG2 GLN A 27 -2.527 5.854 -2.351 1.00 0.46 H new ATOM 0 HG3 GLN A 27 -3.853 5.686 -3.485 1.00 0.46 H new ATOM 0 HE21 GLN A 27 -3.561 6.647 -5.525 1.00 0.61 H new ATOM 0 HE22 GLN A 27 -2.343 7.879 -5.870 1.00 0.61 H new ATOM 451 N ASN A 28 -4.263 5.947 0.807 1.00 0.42 N ATOM 452 CA ASN A 28 -3.681 5.048 1.854 1.00 0.46 C ATOM 453 C ASN A 28 -4.700 3.962 2.241 1.00 0.46 C ATOM 454 O ASN A 28 -4.341 2.821 2.465 1.00 0.49 O ATOM 455 CB ASN A 28 -3.367 5.955 3.049 1.00 0.49 C ATOM 456 CG ASN A 28 -2.371 5.259 3.975 1.00 0.54 C ATOM 457 OD1 ASN A 28 -1.174 5.402 3.819 1.00 0.62 O ATOM 458 ND2 ASN A 28 -2.809 4.507 4.941 1.00 0.59 N ATOM 0 H ASN A 28 -4.363 6.926 1.075 1.00 0.42 H new ATOM 0 HA ASN A 28 -2.786 4.534 1.503 1.00 0.46 H new ATOM 0 HB2 ASN A 28 -2.954 6.902 2.701 1.00 0.49 H new ATOM 0 HB3 ASN A 28 -4.283 6.187 3.592 1.00 0.49 H new ATOM 0 HD21 ASN A 28 -2.149 4.041 5.563 1.00 0.59 H new ATOM 0 HD22 ASN A 28 -3.812 4.384 5.076 1.00 0.59 H new ATOM 465 N LEU A 29 -5.968 4.296 2.275 1.00 0.44 N ATOM 466 CA LEU A 29 -7.008 3.267 2.597 1.00 0.45 C ATOM 467 C LEU A 29 -7.177 2.363 1.391 1.00 0.45 C ATOM 468 O LEU A 29 -7.212 1.149 1.498 1.00 0.48 O ATOM 469 CB LEU A 29 -8.304 4.038 2.854 1.00 0.45 C ATOM 470 CG LEU A 29 -8.041 5.167 3.834 1.00 0.46 C ATOM 471 CD1 LEU A 29 -9.269 6.075 3.919 1.00 0.50 C ATOM 472 CD2 LEU A 29 -7.730 4.595 5.219 1.00 0.52 C ATOM 0 H LEU A 29 -6.327 5.233 2.094 1.00 0.44 H new ATOM 0 HA LEU A 29 -6.737 2.658 3.459 1.00 0.45 H new ATOM 0 HB2 LEU A 29 -8.692 4.439 1.918 1.00 0.45 H new ATOM 0 HB3 LEU A 29 -9.065 3.367 3.253 1.00 0.45 H new ATOM 0 HG LEU A 29 -7.186 5.747 3.486 1.00 0.46 H new ATOM 0 HD11 LEU A 29 -9.075 6.884 4.624 1.00 0.50 H new ATOM 0 HD12 LEU A 29 -9.481 6.494 2.935 1.00 0.50 H new ATOM 0 HD13 LEU A 29 -10.127 5.495 4.259 1.00 0.50 H new ATOM 0 HD21 LEU A 29 -7.542 5.412 5.916 1.00 0.52 H new ATOM 0 HD22 LEU A 29 -8.579 4.007 5.569 1.00 0.52 H new ATOM 0 HD23 LEU A 29 -6.847 3.958 5.160 1.00 0.52 H new ATOM 484 N GLN A 30 -7.278 2.966 0.234 1.00 0.43 N ATOM 485 CA GLN A 30 -7.442 2.162 -1.012 1.00 0.45 C ATOM 486 C GLN A 30 -6.275 1.175 -1.140 1.00 0.47 C ATOM 487 O GLN A 30 -6.461 0.016 -1.459 1.00 0.50 O ATOM 488 CB GLN A 30 -7.491 3.180 -2.172 1.00 0.44 C ATOM 489 CG GLN A 30 -6.155 3.216 -2.929 1.00 0.46 C ATOM 490 CD GLN A 30 -6.329 3.945 -4.262 1.00 0.46 C ATOM 491 OE1 GLN A 30 -6.154 5.140 -4.339 1.00 0.61 O ATOM 492 NE2 GLN A 30 -6.662 3.272 -5.326 1.00 0.57 N ATOM 0 H GLN A 30 -7.254 3.977 0.099 1.00 0.43 H new ATOM 0 HA GLN A 30 -8.351 1.561 -1.013 1.00 0.45 H new ATOM 0 HB2 GLN A 30 -8.295 2.916 -2.859 1.00 0.44 H new ATOM 0 HB3 GLN A 30 -7.718 4.172 -1.781 1.00 0.44 H new ATOM 0 HG2 GLN A 30 -5.399 3.719 -2.326 1.00 0.46 H new ATOM 0 HG3 GLN A 30 -5.799 2.201 -3.104 1.00 0.46 H new ATOM 0 HE21 GLN A 30 -6.811 2.265 -5.267 1.00 0.57 H new ATOM 0 HE22 GLN A 30 -6.774 3.752 -6.219 1.00 0.57 H new ATOM 501 N ASN A 31 -5.077 1.626 -0.867 1.00 0.47 N ATOM 502 CA ASN A 31 -3.894 0.717 -0.945 1.00 0.51 C ATOM 503 C ASN A 31 -4.077 -0.447 0.026 1.00 0.49 C ATOM 504 O ASN A 31 -3.976 -1.599 -0.347 1.00 0.50 O ATOM 505 CB ASN A 31 -2.688 1.576 -0.549 1.00 0.55 C ATOM 506 CG ASN A 31 -2.054 2.170 -1.804 1.00 0.60 C ATOM 507 OD1 ASN A 31 -1.230 1.546 -2.436 1.00 0.68 O ATOM 508 ND2 ASN A 31 -2.409 3.356 -2.197 1.00 0.60 N ATOM 0 H ASN A 31 -4.867 2.586 -0.593 1.00 0.47 H new ATOM 0 HA ASN A 31 -3.763 0.290 -1.939 1.00 0.51 H new ATOM 0 HB2 ASN A 31 -3.001 2.373 0.126 1.00 0.55 H new ATOM 0 HB3 ASN A 31 -1.958 0.971 -0.011 1.00 0.55 H new ATOM 0 HD21 ASN A 31 -1.994 3.761 -3.036 1.00 0.60 H new ATOM 0 HD22 ASN A 31 -3.103 3.883 -1.666 1.00 0.60 H new ATOM 515 N LEU A 32 -4.372 -0.147 1.261 1.00 0.47 N ATOM 516 CA LEU A 32 -4.595 -1.212 2.275 1.00 0.47 C ATOM 517 C LEU A 32 -5.733 -2.121 1.815 1.00 0.45 C ATOM 518 O LEU A 32 -5.627 -3.324 1.865 1.00 0.45 O ATOM 519 CB LEU A 32 -4.972 -0.470 3.563 1.00 0.49 C ATOM 520 CG LEU A 32 -5.136 -1.470 4.710 1.00 0.55 C ATOM 521 CD1 LEU A 32 -3.803 -1.640 5.441 1.00 0.77 C ATOM 522 CD2 LEU A 32 -6.186 -0.949 5.692 1.00 0.78 C ATOM 0 H LEU A 32 -4.469 0.805 1.614 1.00 0.47 H new ATOM 0 HA LEU A 32 -3.718 -1.842 2.424 1.00 0.47 H new ATOM 0 HB2 LEU A 32 -4.201 0.259 3.812 1.00 0.49 H new ATOM 0 HB3 LEU A 32 -5.899 0.084 3.416 1.00 0.49 H new ATOM 0 HG LEU A 32 -5.454 -2.431 4.306 1.00 0.55 H new ATOM 0 HD11 LEU A 32 -3.924 -2.353 6.257 1.00 0.77 H new ATOM 0 HD12 LEU A 32 -3.051 -2.010 4.744 1.00 0.77 H new ATOM 0 HD13 LEU A 32 -3.483 -0.679 5.843 1.00 0.77 H new ATOM 0 HD21 LEU A 32 -6.304 -1.660 6.510 1.00 0.78 H new ATOM 0 HD22 LEU A 32 -5.865 0.013 6.091 1.00 0.78 H new ATOM 0 HD23 LEU A 32 -7.138 -0.828 5.176 1.00 0.78 H new ATOM 534 N PHE A 33 -6.807 -1.550 1.345 1.00 0.44 N ATOM 535 CA PHE A 33 -7.951 -2.382 0.859 1.00 0.44 C ATOM 536 C PHE A 33 -7.481 -3.315 -0.268 1.00 0.44 C ATOM 537 O PHE A 33 -7.774 -4.496 -0.266 1.00 0.44 O ATOM 538 CB PHE A 33 -8.985 -1.378 0.338 1.00 0.45 C ATOM 539 CG PHE A 33 -10.062 -1.178 1.378 1.00 0.48 C ATOM 540 CD1 PHE A 33 -9.837 -0.327 2.466 1.00 0.52 C ATOM 541 CD2 PHE A 33 -11.285 -1.844 1.252 1.00 0.56 C ATOM 542 CE1 PHE A 33 -10.836 -0.143 3.429 1.00 0.58 C ATOM 543 CE2 PHE A 33 -12.284 -1.660 2.214 1.00 0.62 C ATOM 544 CZ PHE A 33 -12.060 -0.810 3.302 1.00 0.62 C ATOM 0 H PHE A 33 -6.945 -0.542 1.275 1.00 0.44 H new ATOM 0 HA PHE A 33 -8.366 -3.015 1.643 1.00 0.44 H new ATOM 0 HB2 PHE A 33 -8.502 -0.427 0.112 1.00 0.45 H new ATOM 0 HB3 PHE A 33 -9.425 -1.742 -0.591 1.00 0.45 H new ATOM 0 HD1 PHE A 33 -8.893 0.188 2.563 1.00 0.52 H new ATOM 0 HD2 PHE A 33 -11.458 -2.500 0.412 1.00 0.56 H new ATOM 0 HE1 PHE A 33 -10.663 0.513 4.269 1.00 0.58 H new ATOM 0 HE2 PHE A 33 -13.229 -2.174 2.117 1.00 0.62 H new ATOM 0 HZ PHE A 33 -12.832 -0.668 4.044 1.00 0.62 H new ATOM 554 N ILE A 34 -6.742 -2.797 -1.218 1.00 0.44 N ATOM 555 CA ILE A 34 -6.240 -3.657 -2.337 1.00 0.47 C ATOM 556 C ILE A 34 -5.060 -4.524 -1.863 1.00 0.47 C ATOM 557 O ILE A 34 -4.956 -5.684 -2.217 1.00 0.48 O ATOM 558 CB ILE A 34 -5.798 -2.669 -3.426 1.00 0.50 C ATOM 559 CG1 ILE A 34 -7.027 -2.187 -4.204 1.00 0.56 C ATOM 560 CG2 ILE A 34 -4.830 -3.355 -4.396 1.00 0.59 C ATOM 561 CD1 ILE A 34 -7.053 -0.657 -4.223 1.00 0.63 C ATOM 0 H ILE A 34 -6.464 -1.817 -1.268 1.00 0.44 H new ATOM 0 HA ILE A 34 -7.000 -4.348 -2.702 1.00 0.47 H new ATOM 0 HB ILE A 34 -5.298 -1.822 -2.956 1.00 0.50 H new ATOM 0 HG12 ILE A 34 -7.000 -2.573 -5.223 1.00 0.56 H new ATOM 0 HG13 ILE A 34 -7.936 -2.571 -3.742 1.00 0.56 H new ATOM 0 HG21 ILE A 34 -4.522 -2.646 -5.165 1.00 0.59 H new ATOM 0 HG22 ILE A 34 -3.953 -3.702 -3.850 1.00 0.59 H new ATOM 0 HG23 ILE A 34 -5.326 -4.205 -4.864 1.00 0.59 H new ATOM 0 HD11 ILE A 34 -7.927 -0.315 -4.777 1.00 0.63 H new ATOM 0 HD12 ILE A 34 -7.101 -0.281 -3.201 1.00 0.63 H new ATOM 0 HD13 ILE A 34 -6.149 -0.284 -4.705 1.00 0.63 H new ATOM 573 N ASN A 35 -4.179 -3.983 -1.053 1.00 0.47 N ATOM 574 CA ASN A 35 -3.024 -4.778 -0.556 1.00 0.49 C ATOM 575 C ASN A 35 -3.516 -5.813 0.442 1.00 0.47 C ATOM 576 O ASN A 35 -3.141 -6.969 0.388 1.00 0.48 O ATOM 577 CB ASN A 35 -2.082 -3.773 0.117 1.00 0.53 C ATOM 578 CG ASN A 35 -1.198 -3.107 -0.939 1.00 0.59 C ATOM 579 OD1 ASN A 35 -0.071 -3.503 -1.138 1.00 0.69 O ATOM 580 ND2 ASN A 35 -1.661 -2.109 -1.629 1.00 0.63 N ATOM 0 H ASN A 35 -4.216 -3.021 -0.717 1.00 0.47 H new ATOM 0 HA ASN A 35 -2.513 -5.313 -1.357 1.00 0.49 H new ATOM 0 HB2 ASN A 35 -2.661 -3.018 0.649 1.00 0.53 H new ATOM 0 HB3 ASN A 35 -1.462 -4.280 0.857 1.00 0.53 H new ATOM 0 HD21 ASN A 35 -1.076 -1.662 -2.335 1.00 0.63 H new ATOM 0 HD22 ASN A 35 -2.610 -1.772 -1.465 1.00 0.63 H new ATOM 587 N PHE A 36 -4.367 -5.406 1.345 1.00 0.45 N ATOM 588 CA PHE A 36 -4.898 -6.373 2.346 1.00 0.46 C ATOM 589 C PHE A 36 -5.626 -7.511 1.624 1.00 0.43 C ATOM 590 O PHE A 36 -5.398 -8.678 1.889 1.00 0.45 O ATOM 591 CB PHE A 36 -5.862 -5.572 3.230 1.00 0.48 C ATOM 592 CG PHE A 36 -6.492 -6.479 4.259 1.00 0.53 C ATOM 593 CD1 PHE A 36 -5.732 -6.951 5.337 1.00 0.64 C ATOM 594 CD2 PHE A 36 -7.835 -6.849 4.136 1.00 0.59 C ATOM 595 CE1 PHE A 36 -6.318 -7.791 6.291 1.00 0.73 C ATOM 596 CE2 PHE A 36 -8.422 -7.689 5.089 1.00 0.69 C ATOM 597 CZ PHE A 36 -7.663 -8.161 6.167 1.00 0.73 C ATOM 0 H PHE A 36 -4.715 -4.451 1.432 1.00 0.45 H new ATOM 0 HA PHE A 36 -4.108 -6.826 2.945 1.00 0.46 H new ATOM 0 HB2 PHE A 36 -5.326 -4.762 3.726 1.00 0.48 H new ATOM 0 HB3 PHE A 36 -6.636 -5.113 2.615 1.00 0.48 H new ATOM 0 HD1 PHE A 36 -4.694 -6.667 5.432 1.00 0.64 H new ATOM 0 HD2 PHE A 36 -8.420 -6.486 3.304 1.00 0.59 H new ATOM 0 HE1 PHE A 36 -5.733 -8.154 7.123 1.00 0.73 H new ATOM 0 HE2 PHE A 36 -9.460 -7.973 4.993 1.00 0.69 H new ATOM 0 HZ PHE A 36 -8.115 -8.810 6.903 1.00 0.73 H new ATOM 607 N ALA A 37 -6.476 -7.171 0.692 1.00 0.42 N ATOM 608 CA ALA A 37 -7.209 -8.215 -0.084 1.00 0.43 C ATOM 609 C ALA A 37 -6.204 -9.089 -0.846 1.00 0.43 C ATOM 610 O ALA A 37 -6.268 -10.304 -0.800 1.00 0.44 O ATOM 611 CB ALA A 37 -8.105 -7.439 -1.054 1.00 0.46 C ATOM 0 H ALA A 37 -6.696 -6.209 0.433 1.00 0.42 H new ATOM 0 HA ALA A 37 -7.794 -8.879 0.553 1.00 0.43 H new ATOM 0 HB1 ALA A 37 -8.677 -8.140 -1.661 1.00 0.46 H new ATOM 0 HB2 ALA A 37 -8.789 -6.805 -0.490 1.00 0.46 H new ATOM 0 HB3 ALA A 37 -7.487 -6.818 -1.703 1.00 0.46 H new ATOM 617 N LEU A 38 -5.265 -8.477 -1.532 1.00 0.44 N ATOM 618 CA LEU A 38 -4.244 -9.273 -2.282 1.00 0.47 C ATOM 619 C LEU A 38 -3.450 -10.149 -1.307 1.00 0.47 C ATOM 620 O LEU A 38 -3.276 -11.331 -1.529 1.00 0.48 O ATOM 621 CB LEU A 38 -3.331 -8.241 -2.955 1.00 0.52 C ATOM 622 CG LEU A 38 -3.977 -7.747 -4.251 1.00 0.56 C ATOM 623 CD1 LEU A 38 -3.211 -6.531 -4.773 1.00 0.64 C ATOM 624 CD2 LEU A 38 -3.934 -8.856 -5.303 1.00 0.66 C ATOM 0 H LEU A 38 -5.163 -7.465 -1.604 1.00 0.44 H new ATOM 0 HA LEU A 38 -4.697 -9.939 -3.016 1.00 0.47 H new ATOM 0 HB2 LEU A 38 -3.157 -7.402 -2.282 1.00 0.52 H new ATOM 0 HB3 LEU A 38 -2.359 -8.686 -3.169 1.00 0.52 H new ATOM 0 HG LEU A 38 -5.013 -7.472 -4.053 1.00 0.56 H new ATOM 0 HD11 LEU A 38 -3.672 -6.180 -5.696 1.00 0.64 H new ATOM 0 HD12 LEU A 38 -3.239 -5.736 -4.028 1.00 0.64 H new ATOM 0 HD13 LEU A 38 -2.175 -6.809 -4.967 1.00 0.64 H new ATOM 0 HD21 LEU A 38 -4.395 -8.501 -6.225 1.00 0.66 H new ATOM 0 HD22 LEU A 38 -2.898 -9.132 -5.498 1.00 0.66 H new ATOM 0 HD23 LEU A 38 -4.479 -9.726 -4.937 1.00 0.66 H new ATOM 636 N ILE A 39 -2.992 -9.592 -0.213 1.00 0.47 N ATOM 637 CA ILE A 39 -2.235 -10.421 0.777 1.00 0.49 C ATOM 638 C ILE A 39 -3.138 -11.565 1.257 1.00 0.46 C ATOM 639 O ILE A 39 -2.721 -12.706 1.330 1.00 0.48 O ATOM 640 CB ILE A 39 -1.890 -9.467 1.931 1.00 0.53 C ATOM 641 CG1 ILE A 39 -0.785 -8.504 1.486 1.00 0.59 C ATOM 642 CG2 ILE A 39 -1.401 -10.266 3.144 1.00 0.60 C ATOM 643 CD1 ILE A 39 -0.643 -7.379 2.513 1.00 0.67 C ATOM 0 H ILE A 39 -3.107 -8.610 0.036 1.00 0.47 H new ATOM 0 HA ILE A 39 -1.332 -10.867 0.359 1.00 0.49 H new ATOM 0 HB ILE A 39 -2.783 -8.905 2.205 1.00 0.53 H new ATOM 0 HG12 ILE A 39 0.159 -9.039 1.385 1.00 0.59 H new ATOM 0 HG13 ILE A 39 -1.023 -8.089 0.507 1.00 0.59 H new ATOM 0 HG21 ILE A 39 -1.159 -9.581 3.957 1.00 0.60 H new ATOM 0 HG22 ILE A 39 -2.184 -10.951 3.468 1.00 0.60 H new ATOM 0 HG23 ILE A 39 -0.512 -10.834 2.871 1.00 0.60 H new ATOM 0 HD11 ILE A 39 0.143 -6.694 2.196 1.00 0.67 H new ATOM 0 HD12 ILE A 39 -1.586 -6.838 2.592 1.00 0.67 H new ATOM 0 HD13 ILE A 39 -0.385 -7.803 3.484 1.00 0.67 H new ATOM 655 N LEU A 40 -4.380 -11.267 1.556 1.00 0.42 N ATOM 656 CA LEU A 40 -5.324 -12.333 2.003 1.00 0.42 C ATOM 657 C LEU A 40 -5.518 -13.368 0.885 1.00 0.40 C ATOM 658 O LEU A 40 -5.432 -14.560 1.116 1.00 0.43 O ATOM 659 CB LEU A 40 -6.642 -11.608 2.305 1.00 0.45 C ATOM 660 CG LEU A 40 -7.021 -11.820 3.773 1.00 0.67 C ATOM 661 CD1 LEU A 40 -6.117 -10.970 4.665 1.00 0.97 C ATOM 662 CD2 LEU A 40 -8.477 -11.403 3.986 1.00 1.03 C ATOM 0 H LEU A 40 -4.779 -10.329 1.509 1.00 0.42 H new ATOM 0 HA LEU A 40 -4.954 -12.872 2.875 1.00 0.42 H new ATOM 0 HB2 LEU A 40 -6.539 -10.543 2.096 1.00 0.45 H new ATOM 0 HB3 LEU A 40 -7.433 -11.985 1.657 1.00 0.45 H new ATOM 0 HG LEU A 40 -6.898 -12.872 4.030 1.00 0.67 H new ATOM 0 HD11 LEU A 40 -6.389 -11.123 5.709 1.00 0.97 H new ATOM 0 HD12 LEU A 40 -5.078 -11.263 4.514 1.00 0.97 H new ATOM 0 HD13 LEU A 40 -6.239 -9.918 4.409 1.00 0.97 H new ATOM 0 HD21 LEU A 40 -8.749 -11.553 5.031 1.00 1.03 H new ATOM 0 HD22 LEU A 40 -8.596 -10.351 3.728 1.00 1.03 H new ATOM 0 HD23 LEU A 40 -9.125 -12.008 3.352 1.00 1.03 H new ATOM 674 N ILE A 41 -5.767 -12.925 -0.328 1.00 0.40 N ATOM 675 CA ILE A 41 -5.957 -13.897 -1.452 1.00 0.43 C ATOM 676 C ILE A 41 -4.652 -14.671 -1.708 1.00 0.44 C ATOM 677 O ILE A 41 -4.670 -15.871 -1.897 1.00 0.47 O ATOM 678 CB ILE A 41 -6.391 -13.047 -2.664 1.00 0.46 C ATOM 679 CG1 ILE A 41 -7.387 -13.846 -3.509 1.00 0.55 C ATOM 680 CG2 ILE A 41 -5.190 -12.666 -3.536 1.00 0.51 C ATOM 681 CD1 ILE A 41 -8.742 -13.135 -3.517 1.00 0.99 C ATOM 0 H ILE A 41 -5.846 -11.941 -0.585 1.00 0.40 H new ATOM 0 HA ILE A 41 -6.710 -14.654 -1.233 1.00 0.43 H new ATOM 0 HB ILE A 41 -6.851 -12.132 -2.292 1.00 0.46 H new ATOM 0 HG12 ILE A 41 -7.014 -13.950 -4.528 1.00 0.55 H new ATOM 0 HG13 ILE A 41 -7.496 -14.853 -3.105 1.00 0.55 H new ATOM 0 HG21 ILE A 41 -5.529 -12.068 -4.381 1.00 0.51 H new ATOM 0 HG22 ILE A 41 -4.480 -12.088 -2.945 1.00 0.51 H new ATOM 0 HG23 ILE A 41 -4.705 -13.571 -3.903 1.00 0.51 H new ATOM 0 HD11 ILE A 41 -9.449 -13.706 -4.119 1.00 0.99 H new ATOM 0 HD12 ILE A 41 -9.117 -13.054 -2.497 1.00 0.99 H new ATOM 0 HD13 ILE A 41 -8.627 -12.137 -3.941 1.00 0.99 H new ATOM 693 N PHE A 42 -3.520 -14.005 -1.692 1.00 0.45 N ATOM 694 CA PHE A 42 -2.224 -14.723 -1.914 1.00 0.50 C ATOM 695 C PHE A 42 -1.982 -15.735 -0.783 1.00 0.49 C ATOM 696 O PHE A 42 -1.457 -16.813 -1.002 1.00 0.53 O ATOM 697 CB PHE A 42 -1.145 -13.631 -1.903 1.00 0.56 C ATOM 698 CG PHE A 42 -1.090 -12.943 -3.251 1.00 0.65 C ATOM 699 CD1 PHE A 42 -1.053 -13.702 -4.429 1.00 0.84 C ATOM 700 CD2 PHE A 42 -1.074 -11.544 -3.322 1.00 0.72 C ATOM 701 CE1 PHE A 42 -1.001 -13.061 -5.672 1.00 0.98 C ATOM 702 CE2 PHE A 42 -1.024 -10.905 -4.565 1.00 0.83 C ATOM 703 CZ PHE A 42 -0.988 -11.663 -5.741 1.00 0.92 C ATOM 0 H PHE A 42 -3.438 -13.000 -1.536 1.00 0.45 H new ATOM 0 HA PHE A 42 -2.219 -15.282 -2.850 1.00 0.50 H new ATOM 0 HB2 PHE A 42 -1.362 -12.902 -1.122 1.00 0.56 H new ATOM 0 HB3 PHE A 42 -0.175 -14.069 -1.669 1.00 0.56 H new ATOM 0 HD1 PHE A 42 -1.065 -14.781 -4.377 1.00 0.84 H new ATOM 0 HD2 PHE A 42 -1.100 -10.958 -2.415 1.00 0.72 H new ATOM 0 HE1 PHE A 42 -0.971 -13.646 -6.579 1.00 0.98 H new ATOM 0 HE2 PHE A 42 -1.013 -9.826 -4.617 1.00 0.83 H new ATOM 0 HZ PHE A 42 -0.950 -11.170 -6.701 1.00 0.92 H new ATOM 713 N LEU A 43 -2.389 -15.403 0.418 1.00 0.46 N ATOM 714 CA LEU A 43 -2.216 -16.337 1.566 1.00 0.49 C ATOM 715 C LEU A 43 -3.255 -17.450 1.437 1.00 0.47 C ATOM 716 O LEU A 43 -2.948 -18.620 1.565 1.00 0.51 O ATOM 717 CB LEU A 43 -2.400 -15.469 2.832 1.00 0.51 C ATOM 718 CG LEU A 43 -3.629 -15.898 3.650 1.00 0.53 C ATOM 719 CD1 LEU A 43 -3.321 -17.187 4.412 1.00 0.61 C ATOM 720 CD2 LEU A 43 -3.974 -14.793 4.651 1.00 0.59 C ATOM 0 H LEU A 43 -2.837 -14.517 0.650 1.00 0.46 H new ATOM 0 HA LEU A 43 -1.243 -16.826 1.604 1.00 0.49 H new ATOM 0 HB2 LEU A 43 -1.508 -15.541 3.454 1.00 0.51 H new ATOM 0 HB3 LEU A 43 -2.504 -14.423 2.543 1.00 0.51 H new ATOM 0 HG LEU A 43 -4.470 -16.069 2.977 1.00 0.53 H new ATOM 0 HD11 LEU A 43 -4.196 -17.486 4.990 1.00 0.61 H new ATOM 0 HD12 LEU A 43 -3.067 -17.976 3.704 1.00 0.61 H new ATOM 0 HD13 LEU A 43 -2.481 -17.019 5.086 1.00 0.61 H new ATOM 0 HD21 LEU A 43 -4.845 -15.090 5.235 1.00 0.59 H new ATOM 0 HD22 LEU A 43 -3.128 -14.630 5.319 1.00 0.59 H new ATOM 0 HD23 LEU A 43 -4.195 -13.871 4.113 1.00 0.59 H new ATOM 732 N LEU A 44 -4.476 -17.093 1.132 1.00 0.44 N ATOM 733 CA LEU A 44 -5.520 -18.130 0.937 1.00 0.47 C ATOM 734 C LEU A 44 -5.114 -19.000 -0.258 1.00 0.49 C ATOM 735 O LEU A 44 -5.373 -20.188 -0.290 1.00 0.54 O ATOM 736 CB LEU A 44 -6.813 -17.361 0.642 1.00 0.49 C ATOM 737 CG LEU A 44 -7.437 -16.881 1.955 1.00 0.53 C ATOM 738 CD1 LEU A 44 -8.451 -15.774 1.664 1.00 0.56 C ATOM 739 CD2 LEU A 44 -8.150 -18.049 2.639 1.00 0.69 C ATOM 0 H LEU A 44 -4.790 -16.130 1.011 1.00 0.44 H new ATOM 0 HA LEU A 44 -5.648 -18.781 1.802 1.00 0.47 H new ATOM 0 HB2 LEU A 44 -6.602 -16.509 -0.005 1.00 0.49 H new ATOM 0 HB3 LEU A 44 -7.515 -18.001 0.107 1.00 0.49 H new ATOM 0 HG LEU A 44 -6.653 -16.497 2.608 1.00 0.53 H new ATOM 0 HD11 LEU A 44 -8.895 -15.432 2.599 1.00 0.56 H new ATOM 0 HD12 LEU A 44 -7.948 -14.940 1.175 1.00 0.56 H new ATOM 0 HD13 LEU A 44 -9.233 -16.160 1.010 1.00 0.56 H new ATOM 0 HD21 LEU A 44 -8.594 -17.707 3.574 1.00 0.69 H new ATOM 0 HD22 LEU A 44 -8.933 -18.431 1.984 1.00 0.69 H new ATOM 0 HD23 LEU A 44 -7.432 -18.842 2.847 1.00 0.69 H new ATOM 751 N LEU A 45 -4.460 -18.410 -1.236 1.00 0.49 N ATOM 752 CA LEU A 45 -4.023 -19.199 -2.424 1.00 0.55 C ATOM 753 C LEU A 45 -2.840 -20.098 -2.064 1.00 0.57 C ATOM 754 O LEU A 45 -2.844 -21.284 -2.347 1.00 0.62 O ATOM 755 CB LEU A 45 -3.615 -18.161 -3.474 1.00 0.57 C ATOM 756 CG LEU A 45 -3.370 -18.858 -4.814 1.00 0.70 C ATOM 757 CD1 LEU A 45 -4.467 -18.464 -5.800 1.00 0.94 C ATOM 758 CD2 LEU A 45 -2.010 -18.431 -5.371 1.00 0.91 C ATOM 0 H LEU A 45 -4.214 -17.420 -1.258 1.00 0.49 H new ATOM 0 HA LEU A 45 -4.814 -19.854 -2.791 1.00 0.55 H new ATOM 0 HB2 LEU A 45 -4.397 -17.410 -3.581 1.00 0.57 H new ATOM 0 HB3 LEU A 45 -2.713 -17.639 -3.153 1.00 0.57 H new ATOM 0 HG LEU A 45 -3.381 -19.938 -4.668 1.00 0.70 H new ATOM 0 HD11 LEU A 45 -4.293 -18.960 -6.755 1.00 0.94 H new ATOM 0 HD12 LEU A 45 -5.437 -18.766 -5.405 1.00 0.94 H new ATOM 0 HD13 LEU A 45 -4.455 -17.384 -5.945 1.00 0.94 H new ATOM 0 HD21 LEU A 45 -1.836 -18.928 -6.326 1.00 0.91 H new ATOM 0 HD22 LEU A 45 -1.999 -17.351 -5.517 1.00 0.91 H new ATOM 0 HD23 LEU A 45 -1.225 -18.710 -4.668 1.00 0.91 H new ATOM 770 N ILE A 46 -1.841 -19.554 -1.420 1.00 0.57 N ATOM 771 CA ILE A 46 -0.669 -20.395 -1.024 1.00 0.63 C ATOM 772 C ILE A 46 -1.149 -21.492 -0.065 1.00 0.63 C ATOM 773 O ILE A 46 -0.737 -22.634 -0.166 1.00 0.68 O ATOM 774 CB ILE A 46 0.345 -19.437 -0.366 1.00 0.66 C ATOM 775 CG1 ILE A 46 1.749 -20.032 -0.487 1.00 0.79 C ATOM 776 CG2 ILE A 46 0.021 -19.220 1.116 1.00 0.68 C ATOM 777 CD1 ILE A 46 2.751 -18.918 -0.793 1.00 1.26 C ATOM 0 H ILE A 46 -1.784 -18.572 -1.152 1.00 0.57 H new ATOM 0 HA ILE A 46 -0.198 -20.898 -1.869 1.00 0.63 H new ATOM 0 HB ILE A 46 0.291 -18.476 -0.877 1.00 0.66 H new ATOM 0 HG12 ILE A 46 2.022 -20.537 0.439 1.00 0.79 H new ATOM 0 HG13 ILE A 46 1.771 -20.782 -1.277 1.00 0.79 H new ATOM 0 HG21 ILE A 46 0.753 -18.540 1.553 1.00 0.68 H new ATOM 0 HG22 ILE A 46 -0.976 -18.790 1.211 1.00 0.68 H new ATOM 0 HG23 ILE A 46 0.055 -20.175 1.640 1.00 0.68 H new ATOM 0 HD11 ILE A 46 3.751 -19.342 -0.879 1.00 1.26 H new ATOM 0 HD12 ILE A 46 2.480 -18.433 -1.731 1.00 1.26 H new ATOM 0 HD13 ILE A 46 2.736 -18.184 0.013 1.00 1.26 H new ATOM 789 N ALA A 47 -2.051 -21.163 0.833 1.00 0.60 N ATOM 790 CA ALA A 47 -2.592 -22.193 1.763 1.00 0.63 C ATOM 791 C ALA A 47 -3.249 -23.310 0.943 1.00 0.65 C ATOM 792 O ALA A 47 -3.009 -24.481 1.171 1.00 0.71 O ATOM 793 CB ALA A 47 -3.629 -21.457 2.617 1.00 0.63 C ATOM 0 H ALA A 47 -2.432 -20.225 0.957 1.00 0.60 H new ATOM 0 HA ALA A 47 -1.824 -22.652 2.386 1.00 0.63 H new ATOM 0 HB1 ALA A 47 -4.073 -22.152 3.329 1.00 0.63 H new ATOM 0 HB2 ALA A 47 -3.144 -20.644 3.158 1.00 0.63 H new ATOM 0 HB3 ALA A 47 -4.408 -21.050 1.973 1.00 0.63 H new ATOM 799 N ILE A 48 -4.052 -22.952 -0.036 1.00 0.63 N ATOM 800 CA ILE A 48 -4.700 -23.991 -0.892 1.00 0.70 C ATOM 801 C ILE A 48 -3.613 -24.801 -1.609 1.00 0.74 C ATOM 802 O ILE A 48 -3.655 -26.015 -1.640 1.00 0.80 O ATOM 803 CB ILE A 48 -5.564 -23.215 -1.899 1.00 0.71 C ATOM 804 CG1 ILE A 48 -6.834 -22.704 -1.203 1.00 0.72 C ATOM 805 CG2 ILE A 48 -5.957 -24.128 -3.064 1.00 0.82 C ATOM 806 CD1 ILE A 48 -7.683 -23.887 -0.726 1.00 0.83 C ATOM 0 H ILE A 48 -4.283 -21.988 -0.275 1.00 0.63 H new ATOM 0 HA ILE A 48 -5.306 -24.692 -0.318 1.00 0.70 H new ATOM 0 HB ILE A 48 -4.991 -22.370 -2.281 1.00 0.71 H new ATOM 0 HG12 ILE A 48 -6.565 -22.074 -0.355 1.00 0.72 H new ATOM 0 HG13 ILE A 48 -7.411 -22.085 -1.890 1.00 0.72 H new ATOM 0 HG21 ILE A 48 -6.569 -23.570 -3.773 1.00 0.82 H new ATOM 0 HG22 ILE A 48 -5.058 -24.487 -3.565 1.00 0.82 H new ATOM 0 HG23 ILE A 48 -6.524 -24.978 -2.685 1.00 0.82 H new ATOM 0 HD11 ILE A 48 -8.581 -23.515 -0.234 1.00 0.83 H new ATOM 0 HD12 ILE A 48 -7.966 -24.500 -1.582 1.00 0.83 H new ATOM 0 HD13 ILE A 48 -7.107 -24.488 -0.023 1.00 0.83 H new ATOM 818 N ILE A 49 -2.627 -24.134 -2.161 1.00 0.72 N ATOM 819 CA ILE A 49 -1.518 -24.864 -2.853 1.00 0.79 C ATOM 820 C ILE A 49 -0.835 -25.808 -1.865 1.00 0.82 C ATOM 821 O ILE A 49 -0.657 -26.979 -2.133 1.00 0.89 O ATOM 822 CB ILE A 49 -0.546 -23.780 -3.319 1.00 0.80 C ATOM 823 CG1 ILE A 49 -1.215 -22.906 -4.386 1.00 0.81 C ATOM 824 CG2 ILE A 49 0.707 -24.430 -3.914 1.00 0.90 C ATOM 825 CD1 ILE A 49 -0.394 -21.629 -4.592 1.00 0.83 C ATOM 0 H ILE A 49 -2.543 -23.117 -2.162 1.00 0.72 H new ATOM 0 HA ILE A 49 -1.874 -25.466 -3.689 1.00 0.79 H new ATOM 0 HB ILE A 49 -0.267 -23.163 -2.465 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -1.293 -23.455 -5.324 1.00 0.81 H new ATOM 0 HG13 ILE A 49 -2.230 -22.653 -4.079 1.00 0.81 H new ATOM 0 HG21 ILE A 49 1.397 -23.654 -4.245 1.00 0.90 H new ATOM 0 HG22 ILE A 49 1.191 -25.047 -3.157 1.00 0.90 H new ATOM 0 HG23 ILE A 49 0.426 -25.052 -4.764 1.00 0.90 H new ATOM 0 HD11 ILE A 49 -0.871 -21.008 -5.351 1.00 0.83 H new ATOM 0 HD12 ILE A 49 -0.339 -21.077 -3.654 1.00 0.83 H new ATOM 0 HD13 ILE A 49 0.612 -21.892 -4.918 1.00 0.83 H new ATOM 837 N VAL A 50 -0.474 -25.302 -0.713 1.00 0.79 N ATOM 838 CA VAL A 50 0.178 -26.167 0.321 1.00 0.85 C ATOM 839 C VAL A 50 -0.757 -27.334 0.654 1.00 0.87 C ATOM 840 O VAL A 50 -0.351 -28.481 0.670 1.00 0.94 O ATOM 841 CB VAL A 50 0.390 -25.261 1.542 1.00 0.84 C ATOM 842 CG1 VAL A 50 0.929 -26.091 2.710 1.00 0.92 C ATOM 843 CG2 VAL A 50 1.402 -24.164 1.200 1.00 0.87 C ATOM 0 H VAL A 50 -0.602 -24.327 -0.442 1.00 0.79 H new ATOM 0 HA VAL A 50 1.124 -26.590 -0.015 1.00 0.85 H new ATOM 0 HB VAL A 50 -0.562 -24.809 1.820 1.00 0.84 H new ATOM 0 HG11 VAL A 50 1.079 -25.446 3.576 1.00 0.92 H new ATOM 0 HG12 VAL A 50 0.214 -26.874 2.960 1.00 0.92 H new ATOM 0 HG13 VAL A 50 1.879 -26.544 2.426 1.00 0.92 H new ATOM 0 HG21 VAL A 50 1.551 -23.522 2.069 1.00 0.87 H new ATOM 0 HG22 VAL A 50 2.351 -24.620 0.919 1.00 0.87 H new ATOM 0 HG23 VAL A 50 1.025 -23.568 0.369 1.00 0.87 H new ATOM 853 N MET A 51 -2.018 -27.050 0.890 1.00 0.83 N ATOM 854 CA MET A 51 -2.993 -28.139 1.185 1.00 0.90 C ATOM 855 C MET A 51 -3.111 -29.087 -0.023 1.00 0.96 C ATOM 856 O MET A 51 -3.504 -30.229 0.115 1.00 1.05 O ATOM 857 CB MET A 51 -4.327 -27.425 1.434 1.00 0.88 C ATOM 858 CG MET A 51 -4.266 -26.637 2.749 1.00 0.87 C ATOM 859 SD MET A 51 -3.734 -27.721 4.096 1.00 0.95 S ATOM 860 CE MET A 51 -1.993 -27.226 4.094 1.00 0.93 C ATOM 0 H MET A 51 -2.410 -26.108 0.890 1.00 0.83 H new ATOM 0 HA MET A 51 -2.688 -28.744 2.039 1.00 0.90 H new ATOM 0 HB2 MET A 51 -4.547 -26.750 0.607 1.00 0.88 H new ATOM 0 HB3 MET A 51 -5.136 -28.154 1.475 1.00 0.88 H new ATOM 0 HG2 MET A 51 -3.574 -25.801 2.650 1.00 0.87 H new ATOM 0 HG3 MET A 51 -5.245 -26.215 2.976 1.00 0.87 H new ATOM 0 HE1 MET A 51 -1.380 -28.053 3.735 1.00 0.93 H new ATOM 0 HE2 MET A 51 -1.860 -26.365 3.439 1.00 0.93 H new ATOM 0 HE3 MET A 51 -1.689 -26.962 5.107 1.00 0.93 H new ATOM 870 N LEU A 52 -2.771 -28.623 -1.208 1.00 0.95 N ATOM 871 CA LEU A 52 -2.862 -29.501 -2.418 1.00 1.06 C ATOM 872 C LEU A 52 -1.462 -29.891 -2.915 1.00 1.16 C ATOM 873 O LEU A 52 -1.233 -30.026 -4.102 1.00 1.29 O ATOM 874 CB LEU A 52 -3.585 -28.654 -3.469 1.00 1.07 C ATOM 875 CG LEU A 52 -4.991 -29.211 -3.695 1.00 1.18 C ATOM 876 CD1 LEU A 52 -5.952 -28.587 -2.684 1.00 1.38 C ATOM 877 CD2 LEU A 52 -5.453 -28.865 -5.110 1.00 1.37 C ATOM 0 H LEU A 52 -2.436 -27.676 -1.386 1.00 0.95 H new ATOM 0 HA LEU A 52 -3.388 -30.432 -2.206 1.00 1.06 H new ATOM 0 HB2 LEU A 52 -3.642 -27.617 -3.139 1.00 1.07 H new ATOM 0 HB3 LEU A 52 -3.025 -28.660 -4.404 1.00 1.07 H new ATOM 0 HG LEU A 52 -4.978 -30.294 -3.569 1.00 1.18 H new ATOM 0 HD11 LEU A 52 -6.955 -28.983 -2.843 1.00 1.38 H new ATOM 0 HD12 LEU A 52 -5.623 -28.828 -1.673 1.00 1.38 H new ATOM 0 HD13 LEU A 52 -5.964 -27.505 -2.814 1.00 1.38 H new ATOM 0 HD21 LEU A 52 -6.455 -29.261 -5.273 1.00 1.37 H new ATOM 0 HD22 LEU A 52 -5.467 -27.782 -5.234 1.00 1.37 H new ATOM 0 HD23 LEU A 52 -4.767 -29.304 -5.834 1.00 1.37 H new ATOM 889 N LEU A 53 -0.531 -30.071 -2.015 1.00 1.16 N ATOM 890 CA LEU A 53 0.848 -30.451 -2.424 1.00 1.30 C ATOM 891 C LEU A 53 1.247 -31.800 -1.808 1.00 1.60 C ATOM 892 O LEU A 53 1.798 -32.615 -2.530 1.00 1.85 O ATOM 893 CB LEU A 53 1.740 -29.326 -1.893 1.00 1.19 C ATOM 894 CG LEU A 53 2.803 -28.980 -2.936 1.00 1.38 C ATOM 895 CD1 LEU A 53 2.598 -27.542 -3.415 1.00 1.68 C ATOM 896 CD2 LEU A 53 4.190 -29.110 -2.308 1.00 1.59 C ATOM 897 OXT LEU A 53 0.996 -31.995 -0.627 1.00 1.72 O ATOM 0 H LEU A 53 -0.670 -29.970 -1.010 1.00 1.16 H new ATOM 0 HA LEU A 53 0.937 -30.569 -3.504 1.00 1.30 H new ATOM 0 HB2 LEU A 53 1.138 -28.446 -1.667 1.00 1.19 H new ATOM 0 HB3 LEU A 53 2.216 -29.634 -0.962 1.00 1.19 H new ATOM 0 HG LEU A 53 2.718 -29.662 -3.782 1.00 1.38 H new ATOM 0 HD11 LEU A 53 3.356 -27.295 -4.159 1.00 1.68 H new ATOM 0 HD12 LEU A 53 1.608 -27.444 -3.860 1.00 1.68 H new ATOM 0 HD13 LEU A 53 2.684 -26.861 -2.569 1.00 1.68 H new ATOM 0 HD21 LEU A 53 4.950 -28.864 -3.050 1.00 1.59 H new ATOM 0 HD22 LEU A 53 4.272 -28.426 -1.463 1.00 1.59 H new ATOM 0 HD23 LEU A 53 4.338 -30.133 -1.962 1.00 1.59 H new TER 909 LEU A 53