USER MOD reduce.3.24.130724 H: found=0, std=0, add=627, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 625 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 18 ASN : amide:sc= -2.12 K(o=-2.4,f=-17!) USER MOD Set 1.2: A 21 THR OG1 : rot -160:sc= -0.249 USER MOD Set 2.1: A 16 TYR OH : rot 2:sc= 0.00773 USER MOD Set 2.2: A 28 LYS NZ :NH3+ 162:sc= -2.19! (180deg=-3.12!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -178:sc= 0.108 (180deg=0.107) USER MOD Single : A 8 LYS NZ :NH3+ -153:sc= -0.107 (180deg=-1.26) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -83:sc= -0.392 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.76 F(o=-2.8,f=-0.76) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 155:sc= -2.89! USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -1.97! C(o=-2!,f=-6.4!) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 18:sc= 0.17! USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 180:sc= -0.0865 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.702 -7.658 -0.341 1.00 3.74 N ATOM 2 CA MET A 1 7.001 -8.009 1.043 1.00 2.89 C ATOM 3 C MET A 1 7.220 -6.759 1.892 1.00 1.84 C ATOM 4 O MET A 1 6.302 -6.284 2.561 1.00 2.23 O ATOM 5 CB MET A 1 8.237 -8.910 1.110 1.00 3.49 C ATOM 6 CG MET A 1 8.415 -9.600 2.452 1.00 4.20 C ATOM 7 SD MET A 1 9.323 -11.151 2.321 1.00 5.48 S ATOM 8 CE MET A 1 8.012 -12.337 2.606 1.00 6.28 C ATOM 0 H1 MET A 1 6.558 -8.526 -0.896 1.00 3.74 H new ATOM 0 H2 MET A 1 5.839 -7.079 -0.374 1.00 3.74 H new ATOM 0 H3 MET A 1 7.496 -7.119 -0.742 1.00 3.74 H new ATOM 0 HA MET A 1 6.144 -8.550 1.444 1.00 2.89 H new ATOM 0 HB2 MET A 1 8.168 -9.667 0.328 1.00 3.49 H new ATOM 0 HB3 MET A 1 9.124 -8.313 0.898 1.00 3.49 H new ATOM 0 HG2 MET A 1 8.942 -8.931 3.133 1.00 4.20 H new ATOM 0 HG3 MET A 1 7.436 -9.793 2.890 1.00 4.20 H new ATOM 0 HE1 MET A 1 8.418 -13.347 2.556 1.00 6.28 H new ATOM 0 HE2 MET A 1 7.577 -12.169 3.591 1.00 6.28 H new ATOM 0 HE3 MET A 1 7.242 -12.218 1.844 1.00 6.28 H new ATOM 18 N SER A 2 8.441 -6.235 1.863 1.00 1.27 N ATOM 19 CA SER A 2 8.780 -5.044 2.634 1.00 0.64 C ATOM 20 C SER A 2 10.007 -4.354 2.056 1.00 0.57 C ATOM 21 O SER A 2 11.065 -4.316 2.686 1.00 0.62 O ATOM 22 CB SER A 2 9.037 -5.417 4.095 1.00 1.37 C ATOM 23 OG SER A 2 9.053 -4.266 4.921 1.00 2.15 O ATOM 0 H SER A 2 9.212 -6.616 1.314 1.00 1.27 H new ATOM 0 HA SER A 2 7.937 -4.355 2.581 1.00 0.64 H new ATOM 0 HB2 SER A 2 8.264 -6.104 4.439 1.00 1.37 H new ATOM 0 HB3 SER A 2 9.989 -5.941 4.178 1.00 1.37 H new ATOM 0 HG SER A 2 9.218 -4.532 5.850 1.00 2.15 H new ATOM 29 N ILE A 3 9.869 -3.831 0.845 1.00 0.57 N ATOM 30 CA ILE A 3 10.976 -3.170 0.174 1.00 0.52 C ATOM 31 C ILE A 3 11.062 -1.682 0.507 1.00 0.43 C ATOM 32 O ILE A 3 12.127 -1.077 0.379 1.00 0.47 O ATOM 33 CB ILE A 3 10.871 -3.356 -1.351 1.00 0.54 C ATOM 34 CG1 ILE A 3 10.824 -4.847 -1.682 1.00 0.67 C ATOM 35 CG2 ILE A 3 12.039 -2.688 -2.055 1.00 0.53 C ATOM 36 CD1 ILE A 3 10.808 -5.150 -3.167 1.00 0.52 C ATOM 0 H ILE A 3 9.001 -3.852 0.309 1.00 0.57 H new ATOM 0 HA ILE A 3 11.888 -3.640 0.540 1.00 0.52 H new ATOM 0 HB ILE A 3 9.954 -2.884 -1.704 1.00 0.54 H new ATOM 0 HG12 ILE A 3 11.688 -5.336 -1.231 1.00 0.67 H new ATOM 0 HG13 ILE A 3 9.936 -5.282 -1.223 1.00 0.67 H new ATOM 0 HG21 ILE A 3 11.945 -2.831 -3.131 1.00 0.53 H new ATOM 0 HG22 ILE A 3 12.038 -1.622 -1.830 1.00 0.53 H new ATOM 0 HG23 ILE A 3 12.973 -3.131 -1.710 1.00 0.53 H new ATOM 0 HD11 ILE A 3 10.774 -6.229 -3.318 1.00 0.52 H new ATOM 0 HD12 ILE A 3 9.930 -4.692 -3.622 1.00 0.52 H new ATOM 0 HD13 ILE A 3 11.708 -4.747 -3.630 1.00 0.52 H new ATOM 48 N TRP A 4 9.952 -1.087 0.926 1.00 0.37 N ATOM 49 CA TRP A 4 9.947 0.334 1.257 1.00 0.31 C ATOM 50 C TRP A 4 9.616 0.573 2.725 1.00 0.34 C ATOM 51 O TRP A 4 8.991 -0.262 3.379 1.00 0.39 O ATOM 52 CB TRP A 4 8.966 1.077 0.352 1.00 0.31 C ATOM 53 CG TRP A 4 9.369 1.021 -1.088 1.00 0.27 C ATOM 54 CD1 TRP A 4 8.948 0.120 -2.020 1.00 0.27 C ATOM 55 CD2 TRP A 4 10.288 1.892 -1.755 1.00 0.25 C ATOM 56 NE1 TRP A 4 9.552 0.375 -3.227 1.00 0.25 N ATOM 57 CE2 TRP A 4 10.376 1.461 -3.091 1.00 0.24 C ATOM 58 CE3 TRP A 4 11.044 2.997 -1.352 1.00 0.26 C ATOM 59 CZ2 TRP A 4 11.191 2.093 -4.025 1.00 0.25 C ATOM 60 CZ3 TRP A 4 11.852 3.625 -2.281 1.00 0.26 C ATOM 61 CH2 TRP A 4 11.919 3.173 -3.605 1.00 0.26 C ATOM 0 H TRP A 4 9.055 -1.558 1.044 1.00 0.37 H new ATOM 0 HA TRP A 4 10.951 0.722 1.088 1.00 0.31 H new ATOM 0 HB2 TRP A 4 7.972 0.645 0.466 1.00 0.31 H new ATOM 0 HB3 TRP A 4 8.900 2.118 0.668 1.00 0.31 H new ATOM 0 HD1 TRP A 4 8.243 -0.677 -1.836 1.00 0.27 H new ATOM 0 HE1 TRP A 4 9.410 -0.158 -4.085 1.00 0.25 H new ATOM 0 HE3 TRP A 4 10.997 3.353 -0.334 1.00 0.26 H new ATOM 0 HZ2 TRP A 4 11.247 1.744 -5.045 1.00 0.25 H new ATOM 0 HZ3 TRP A 4 12.442 4.479 -1.981 1.00 0.26 H new ATOM 0 HH2 TRP A 4 12.558 3.687 -4.308 1.00 0.26 H new ATOM 72 N LYS A 5 10.046 1.726 3.231 1.00 0.32 N ATOM 73 CA LYS A 5 9.808 2.097 4.620 1.00 0.36 C ATOM 74 C LYS A 5 9.560 3.599 4.736 1.00 0.35 C ATOM 75 O LYS A 5 9.925 4.364 3.845 1.00 0.31 O ATOM 76 CB LYS A 5 10.998 1.658 5.490 1.00 0.39 C ATOM 77 CG LYS A 5 11.678 2.779 6.269 1.00 0.93 C ATOM 78 CD LYS A 5 11.547 2.572 7.766 1.00 0.71 C ATOM 79 CE LYS A 5 12.558 3.406 8.536 1.00 1.55 C ATOM 80 NZ LYS A 5 11.989 3.934 9.806 1.00 1.94 N ATOM 0 H LYS A 5 10.564 2.422 2.695 1.00 0.32 H new ATOM 0 HA LYS A 5 8.915 1.585 4.979 1.00 0.36 H new ATOM 0 HB2 LYS A 5 10.653 0.903 6.197 1.00 0.39 H new ATOM 0 HB3 LYS A 5 11.739 1.180 4.850 1.00 0.39 H new ATOM 0 HG2 LYS A 5 12.733 2.825 5.998 1.00 0.93 H new ATOM 0 HG3 LYS A 5 11.236 3.736 5.993 1.00 0.93 H new ATOM 0 HD2 LYS A 5 10.539 2.837 8.084 1.00 0.71 H new ATOM 0 HD3 LYS A 5 11.689 1.517 8.002 1.00 0.71 H new ATOM 0 HE2 LYS A 5 13.437 2.800 8.756 1.00 1.55 H new ATOM 0 HE3 LYS A 5 12.892 4.237 7.915 1.00 1.55 H new ATOM 0 HZ1 LYS A 5 12.698 4.525 10.285 1.00 1.94 H new ATOM 0 HZ2 LYS A 5 11.146 4.506 9.597 1.00 1.94 H new ATOM 0 HZ3 LYS A 5 11.725 3.141 10.424 1.00 1.94 H new ATOM 94 N GLU A 6 8.957 4.018 5.843 1.00 0.37 N ATOM 95 CA GLU A 6 8.689 5.431 6.071 1.00 0.37 C ATOM 96 C GLU A 6 9.632 5.974 7.139 1.00 0.32 C ATOM 97 O GLU A 6 9.661 5.480 8.266 1.00 0.37 O ATOM 98 CB GLU A 6 7.231 5.650 6.484 1.00 0.45 C ATOM 99 CG GLU A 6 6.712 7.042 6.177 1.00 1.05 C ATOM 100 CD GLU A 6 5.201 7.132 6.253 1.00 2.02 C ATOM 101 OE1 GLU A 6 4.606 6.434 7.101 1.00 2.26 O ATOM 102 OE2 GLU A 6 4.612 7.902 5.465 1.00 2.86 O ATOM 0 H GLU A 6 8.646 3.401 6.593 1.00 0.37 H new ATOM 0 HA GLU A 6 8.860 5.970 5.139 1.00 0.37 H new ATOM 0 HB2 GLU A 6 6.605 4.918 5.974 1.00 0.45 H new ATOM 0 HB3 GLU A 6 7.134 5.463 7.553 1.00 0.45 H new ATOM 0 HG2 GLU A 6 7.150 7.752 6.879 1.00 1.05 H new ATOM 0 HG3 GLU A 6 7.040 7.336 5.180 1.00 1.05 H new ATOM 109 N ALA A 7 10.408 6.985 6.772 1.00 0.27 N ATOM 110 CA ALA A 7 11.362 7.590 7.693 1.00 0.25 C ATOM 111 C ALA A 7 11.170 9.099 7.769 1.00 0.26 C ATOM 112 O ALA A 7 10.439 9.681 6.968 1.00 0.28 O ATOM 113 CB ALA A 7 12.785 7.251 7.273 1.00 0.22 C ATOM 0 H ALA A 7 10.396 7.404 5.842 1.00 0.27 H new ATOM 0 HA ALA A 7 11.183 7.181 8.687 1.00 0.25 H new ATOM 0 HB1 ALA A 7 13.488 7.709 7.969 1.00 0.22 H new ATOM 0 HB2 ALA A 7 12.919 6.169 7.281 1.00 0.22 H new ATOM 0 HB3 ALA A 7 12.968 7.632 6.268 1.00 0.22 H new ATOM 119 N LYS A 8 11.830 9.728 8.736 1.00 0.27 N ATOM 120 CA LYS A 8 11.727 11.171 8.908 1.00 0.31 C ATOM 121 C LYS A 8 13.090 11.815 8.662 1.00 0.31 C ATOM 122 O LYS A 8 14.107 11.340 9.166 1.00 0.29 O ATOM 123 CB LYS A 8 11.228 11.498 10.319 1.00 0.34 C ATOM 124 CG LYS A 8 10.156 12.569 10.352 1.00 0.41 C ATOM 125 CD LYS A 8 9.210 12.371 11.525 1.00 0.51 C ATOM 126 CE LYS A 8 8.194 13.497 11.618 1.00 1.09 C ATOM 127 NZ LYS A 8 6.797 12.992 11.530 1.00 1.32 N ATOM 0 H LYS A 8 12.439 9.263 9.409 1.00 0.27 H new ATOM 0 HA LYS A 8 11.012 11.570 8.188 1.00 0.31 H new ATOM 0 HB2 LYS A 8 10.836 10.589 10.776 1.00 0.34 H new ATOM 0 HB3 LYS A 8 12.072 11.822 10.928 1.00 0.34 H new ATOM 0 HG2 LYS A 8 10.623 13.551 10.421 1.00 0.41 H new ATOM 0 HG3 LYS A 8 9.591 12.549 9.420 1.00 0.41 H new ATOM 0 HD2 LYS A 8 8.690 11.419 11.418 1.00 0.51 H new ATOM 0 HD3 LYS A 8 9.783 12.319 12.451 1.00 0.51 H new ATOM 0 HE2 LYS A 8 8.329 14.031 12.559 1.00 1.09 H new ATOM 0 HE3 LYS A 8 8.372 14.214 10.817 1.00 1.09 H new ATOM 0 HZ1 LYS A 8 6.182 13.737 11.145 1.00 1.32 H new ATOM 0 HZ2 LYS A 8 6.767 12.161 10.905 1.00 1.32 H new ATOM 0 HZ3 LYS A 8 6.464 12.724 12.478 1.00 1.32 H new ATOM 141 N ASP A 9 13.108 12.884 7.872 1.00 0.36 N ATOM 142 CA ASP A 9 14.352 13.574 7.546 1.00 0.39 C ATOM 143 C ASP A 9 14.906 14.333 8.747 1.00 0.42 C ATOM 144 O ASP A 9 14.385 14.229 9.857 1.00 0.43 O ATOM 145 CB ASP A 9 14.134 14.538 6.379 1.00 0.44 C ATOM 146 CG ASP A 9 15.223 14.432 5.331 1.00 0.48 C ATOM 147 OD1 ASP A 9 15.144 13.518 4.483 1.00 0.78 O ATOM 148 OD2 ASP A 9 16.155 15.263 5.357 1.00 0.59 O ATOM 0 H ASP A 9 12.276 13.291 7.446 1.00 0.36 H new ATOM 0 HA ASP A 9 15.082 12.817 7.260 1.00 0.39 H new ATOM 0 HB2 ASP A 9 13.168 14.333 5.917 1.00 0.44 H new ATOM 0 HB3 ASP A 9 14.096 15.560 6.757 1.00 0.44 H new ATOM 153 N ALA A 10 15.972 15.094 8.509 1.00 0.44 N ATOM 154 CA ALA A 10 16.610 15.875 9.561 1.00 0.48 C ATOM 155 C ALA A 10 15.671 16.950 10.093 1.00 0.51 C ATOM 156 O ALA A 10 15.823 17.415 11.222 1.00 0.54 O ATOM 157 CB ALA A 10 17.894 16.504 9.044 1.00 0.51 C ATOM 0 H ALA A 10 16.412 15.185 7.593 1.00 0.44 H new ATOM 0 HA ALA A 10 16.852 15.202 10.383 1.00 0.48 H new ATOM 0 HB1 ALA A 10 18.361 17.085 9.840 1.00 0.51 H new ATOM 0 HB2 ALA A 10 18.578 15.720 8.718 1.00 0.51 H new ATOM 0 HB3 ALA A 10 17.665 17.159 8.203 1.00 0.51 H new ATOM 163 N SER A 11 14.696 17.338 9.276 1.00 0.52 N ATOM 164 CA SER A 11 13.727 18.353 9.662 1.00 0.56 C ATOM 165 C SER A 11 12.352 17.723 9.794 1.00 0.50 C ATOM 166 O SER A 11 11.331 18.411 9.802 1.00 0.61 O ATOM 167 CB SER A 11 13.694 19.482 8.630 1.00 0.71 C ATOM 168 OG SER A 11 14.465 20.591 9.059 1.00 1.00 O ATOM 0 H SER A 11 14.558 16.961 8.338 1.00 0.52 H new ATOM 0 HA SER A 11 14.022 18.775 10.623 1.00 0.56 H new ATOM 0 HB2 SER A 11 14.076 19.118 7.676 1.00 0.71 H new ATOM 0 HB3 SER A 11 12.663 19.795 8.462 1.00 0.71 H new ATOM 0 HG SER A 11 14.428 21.297 8.380 1.00 1.00 H new ATOM 174 N GLY A 12 12.345 16.403 9.923 1.00 0.52 N ATOM 175 CA GLY A 12 11.106 15.670 10.082 1.00 0.47 C ATOM 176 C GLY A 12 10.309 15.526 8.797 1.00 0.53 C ATOM 177 O GLY A 12 9.079 15.458 8.834 1.00 0.59 O ATOM 0 H GLY A 12 13.184 15.823 9.920 1.00 0.52 H new ATOM 0 HA2 GLY A 12 11.330 14.677 10.473 1.00 0.47 H new ATOM 0 HA3 GLY A 12 10.490 16.174 10.826 1.00 0.47 H new ATOM 181 N ARG A 13 10.998 15.469 7.662 1.00 0.56 N ATOM 182 CA ARG A 13 10.329 15.319 6.374 1.00 0.64 C ATOM 183 C ARG A 13 10.071 13.843 6.072 1.00 0.56 C ATOM 184 O ARG A 13 10.975 13.015 6.170 1.00 0.52 O ATOM 185 CB ARG A 13 11.176 15.940 5.263 1.00 0.75 C ATOM 186 CG ARG A 13 11.805 17.270 5.647 1.00 0.87 C ATOM 187 CD ARG A 13 12.489 17.926 4.459 1.00 0.97 C ATOM 188 NE ARG A 13 13.922 17.649 4.430 1.00 1.24 N ATOM 189 CZ ARG A 13 14.856 18.567 4.665 1.00 1.60 C ATOM 190 NH1 ARG A 13 14.509 19.817 4.944 1.00 1.53 N ATOM 191 NH2 ARG A 13 16.139 18.236 4.619 1.00 2.38 N ATOM 0 H ARG A 13 12.015 15.524 7.607 1.00 0.56 H new ATOM 0 HA ARG A 13 9.371 15.837 6.421 1.00 0.64 H new ATOM 0 HB2 ARG A 13 11.965 15.241 4.986 1.00 0.75 H new ATOM 0 HB3 ARG A 13 10.553 16.084 4.380 1.00 0.75 H new ATOM 0 HG2 ARG A 13 11.037 17.937 6.040 1.00 0.87 H new ATOM 0 HG3 ARG A 13 12.531 17.114 6.445 1.00 0.87 H new ATOM 0 HD2 ARG A 13 12.032 17.569 3.536 1.00 0.97 H new ATOM 0 HD3 ARG A 13 12.329 19.003 4.498 1.00 0.97 H new ATOM 0 HE ARG A 13 14.224 16.698 4.218 1.00 1.24 H new ATOM 0 HH11 ARG A 13 13.523 20.077 4.979 1.00 1.53 H new ATOM 0 HH12 ARG A 13 15.228 20.518 5.124 1.00 1.53 H new ATOM 0 HH21 ARG A 13 16.411 17.277 4.403 1.00 2.38 H new ATOM 0 HH22 ARG A 13 16.854 18.941 4.799 1.00 2.38 H new ATOM 205 N ILE A 14 8.827 13.511 5.738 1.00 0.56 N ATOM 206 CA ILE A 14 8.459 12.124 5.467 1.00 0.50 C ATOM 207 C ILE A 14 8.874 11.683 4.066 1.00 0.44 C ATOM 208 O ILE A 14 8.444 12.250 3.061 1.00 0.48 O ATOM 209 CB ILE A 14 6.941 11.900 5.628 1.00 0.55 C ATOM 210 CG1 ILE A 14 6.395 12.717 6.804 1.00 0.68 C ATOM 211 CG2 ILE A 14 6.641 10.419 5.815 1.00 0.55 C ATOM 212 CD1 ILE A 14 7.024 12.369 8.137 1.00 1.13 C ATOM 0 H ILE A 14 8.061 14.178 5.649 1.00 0.56 H new ATOM 0 HA ILE A 14 8.996 11.522 6.200 1.00 0.50 H new ATOM 0 HB ILE A 14 6.443 12.240 4.720 1.00 0.55 H new ATOM 0 HG12 ILE A 14 6.555 13.776 6.603 1.00 0.68 H new ATOM 0 HG13 ILE A 14 5.318 12.564 6.871 1.00 0.68 H new ATOM 0 HG21 ILE A 14 5.566 10.277 5.927 1.00 0.55 H new ATOM 0 HG22 ILE A 14 6.992 9.864 4.945 1.00 0.55 H new ATOM 0 HG23 ILE A 14 7.150 10.054 6.707 1.00 0.55 H new ATOM 0 HD11 ILE A 14 6.586 12.989 8.919 1.00 1.13 H new ATOM 0 HD12 ILE A 14 6.842 11.318 8.362 1.00 1.13 H new ATOM 0 HD13 ILE A 14 8.098 12.549 8.091 1.00 1.13 H new ATOM 224 N TYR A 15 9.720 10.656 4.029 1.00 0.37 N ATOM 225 CA TYR A 15 10.219 10.104 2.774 1.00 0.32 C ATOM 226 C TYR A 15 10.276 8.579 2.827 1.00 0.26 C ATOM 227 O TYR A 15 10.580 7.995 3.867 1.00 0.24 O ATOM 228 CB TYR A 15 11.606 10.671 2.459 1.00 0.32 C ATOM 229 CG TYR A 15 12.691 10.192 3.401 1.00 0.28 C ATOM 230 CD1 TYR A 15 12.873 10.790 4.641 1.00 0.27 C ATOM 231 CD2 TYR A 15 13.531 9.144 3.046 1.00 0.29 C ATOM 232 CE1 TYR A 15 13.864 10.355 5.503 1.00 0.25 C ATOM 233 CE2 TYR A 15 14.523 8.704 3.902 1.00 0.27 C ATOM 234 CZ TYR A 15 14.685 9.313 5.129 1.00 0.24 C ATOM 235 OH TYR A 15 15.672 8.878 5.983 1.00 0.25 O ATOM 0 H TYR A 15 10.076 10.187 4.862 1.00 0.37 H new ATOM 0 HA TYR A 15 9.528 10.391 1.982 1.00 0.32 H new ATOM 0 HB2 TYR A 15 11.877 10.398 1.439 1.00 0.32 H new ATOM 0 HB3 TYR A 15 11.560 11.759 2.496 1.00 0.32 H new ATOM 0 HD1 TYR A 15 12.231 11.607 4.937 1.00 0.27 H new ATOM 0 HD2 TYR A 15 13.407 8.665 2.086 1.00 0.29 H new ATOM 0 HE1 TYR A 15 13.994 10.830 6.464 1.00 0.25 H new ATOM 0 HE2 TYR A 15 15.168 7.888 3.612 1.00 0.27 H new ATOM 0 HH TYR A 15 16.160 8.136 5.568 1.00 0.25 H new ATOM 245 N TYR A 16 9.990 7.940 1.695 1.00 0.25 N ATOM 246 CA TYR A 16 10.017 6.486 1.608 1.00 0.23 C ATOM 247 C TYR A 16 11.398 6.004 1.185 1.00 0.21 C ATOM 248 O TYR A 16 11.922 6.418 0.152 1.00 0.22 O ATOM 249 CB TYR A 16 8.944 5.996 0.633 1.00 0.27 C ATOM 250 CG TYR A 16 7.537 6.304 1.100 1.00 0.25 C ATOM 251 CD1 TYR A 16 7.286 6.616 2.429 1.00 0.40 C ATOM 252 CD2 TYR A 16 6.465 6.277 0.220 1.00 0.21 C ATOM 253 CE1 TYR A 16 6.009 6.895 2.872 1.00 0.40 C ATOM 254 CE2 TYR A 16 5.182 6.558 0.653 1.00 0.27 C ATOM 255 CZ TYR A 16 4.960 6.865 1.980 1.00 0.30 C ATOM 256 OH TYR A 16 3.684 7.144 2.414 1.00 0.35 O ATOM 0 H TYR A 16 9.737 8.409 0.825 1.00 0.25 H new ATOM 0 HA TYR A 16 9.801 6.070 2.592 1.00 0.23 H new ATOM 0 HB2 TYR A 16 9.107 6.458 -0.341 1.00 0.27 H new ATOM 0 HB3 TYR A 16 9.049 4.920 0.497 1.00 0.27 H new ATOM 0 HD1 TYR A 16 8.107 6.641 3.131 1.00 0.40 H new ATOM 0 HD2 TYR A 16 6.635 6.033 -0.818 1.00 0.21 H new ATOM 0 HE1 TYR A 16 5.834 7.135 3.910 1.00 0.40 H new ATOM 0 HE2 TYR A 16 4.357 6.537 -0.044 1.00 0.27 H new ATOM 0 HH TYR A 16 3.706 7.378 3.365 1.00 0.35 H new ATOM 266 N TYR A 17 11.994 5.153 2.008 1.00 0.21 N ATOM 267 CA TYR A 17 13.329 4.645 1.739 1.00 0.21 C ATOM 268 C TYR A 17 13.327 3.133 1.519 1.00 0.22 C ATOM 269 O TYR A 17 12.840 2.366 2.351 1.00 0.26 O ATOM 270 CB TYR A 17 14.252 5.040 2.900 1.00 0.24 C ATOM 271 CG TYR A 17 15.261 3.990 3.314 1.00 0.23 C ATOM 272 CD1 TYR A 17 16.377 3.716 2.534 1.00 0.27 C ATOM 273 CD2 TYR A 17 15.099 3.282 4.497 1.00 0.34 C ATOM 274 CE1 TYR A 17 17.302 2.765 2.921 1.00 0.35 C ATOM 275 CE2 TYR A 17 16.017 2.329 4.891 1.00 0.42 C ATOM 276 CZ TYR A 17 17.117 2.074 4.101 1.00 0.41 C ATOM 277 OH TYR A 17 18.035 1.126 4.490 1.00 0.54 O ATOM 0 H TYR A 17 11.573 4.800 2.868 1.00 0.21 H new ATOM 0 HA TYR A 17 13.698 5.089 0.814 1.00 0.21 H new ATOM 0 HB2 TYR A 17 14.790 5.946 2.622 1.00 0.24 H new ATOM 0 HB3 TYR A 17 13.635 5.287 3.764 1.00 0.24 H new ATOM 0 HD1 TYR A 17 16.524 4.255 1.610 1.00 0.27 H new ATOM 0 HD2 TYR A 17 14.240 3.480 5.120 1.00 0.34 H new ATOM 0 HE1 TYR A 17 18.165 2.564 2.303 1.00 0.35 H new ATOM 0 HE2 TYR A 17 15.874 1.786 5.814 1.00 0.42 H new ATOM 0 HH TYR A 17 17.758 0.733 5.344 1.00 0.54 H new ATOM 287 N ASN A 18 13.906 2.723 0.394 1.00 0.22 N ATOM 288 CA ASN A 18 14.018 1.314 0.039 1.00 0.28 C ATOM 289 C ASN A 18 15.243 0.722 0.730 1.00 0.29 C ATOM 290 O ASN A 18 16.357 1.206 0.538 1.00 0.32 O ATOM 291 CB ASN A 18 14.146 1.164 -1.480 1.00 0.35 C ATOM 292 CG ASN A 18 14.235 -0.283 -1.927 1.00 0.56 C ATOM 293 OD1 ASN A 18 14.491 -1.181 -1.126 1.00 0.96 O ATOM 294 ND2 ASN A 18 14.026 -0.516 -3.218 1.00 0.50 N ATOM 0 H ASN A 18 14.310 3.358 -0.295 1.00 0.22 H new ATOM 0 HA ASN A 18 13.124 0.783 0.365 1.00 0.28 H new ATOM 0 HB2 ASN A 18 13.288 1.635 -1.960 1.00 0.35 H new ATOM 0 HB3 ASN A 18 15.033 1.699 -1.819 1.00 0.35 H new ATOM 0 HD21 ASN A 18 14.075 -1.469 -3.579 1.00 0.50 H new ATOM 0 HD22 ASN A 18 13.816 0.258 -3.848 1.00 0.50 H new ATOM 301 N THR A 19 15.039 -0.315 1.537 1.00 0.39 N ATOM 302 CA THR A 19 16.144 -0.943 2.257 1.00 0.42 C ATOM 303 C THR A 19 16.714 -2.130 1.489 1.00 0.42 C ATOM 304 O THR A 19 17.862 -2.520 1.703 1.00 0.38 O ATOM 305 CB THR A 19 15.714 -1.417 3.661 1.00 0.58 C ATOM 306 OG1 THR A 19 15.455 -2.827 3.646 1.00 0.75 O ATOM 307 CG2 THR A 19 14.471 -0.676 4.133 1.00 0.50 C ATOM 0 H THR A 19 14.126 -0.736 1.709 1.00 0.39 H new ATOM 0 HA THR A 19 16.914 -0.179 2.358 1.00 0.42 H new ATOM 0 HB THR A 19 16.529 -1.202 4.353 1.00 0.58 H new ATOM 0 HG1 THR A 19 15.184 -3.119 4.541 1.00 0.75 H new ATOM 0 HG21 THR A 19 14.191 -1.030 5.125 1.00 0.50 H new ATOM 0 HG22 THR A 19 14.679 0.393 4.175 1.00 0.50 H new ATOM 0 HG23 THR A 19 13.652 -0.859 3.438 1.00 0.50 H new ATOM 315 N LEU A 20 15.913 -2.698 0.593 1.00 0.50 N ATOM 316 CA LEU A 20 16.357 -3.837 -0.203 1.00 0.56 C ATOM 317 C LEU A 20 17.582 -3.438 -1.015 1.00 0.57 C ATOM 318 O LEU A 20 18.574 -4.166 -1.068 1.00 0.70 O ATOM 319 CB LEU A 20 15.242 -4.320 -1.145 1.00 0.69 C ATOM 320 CG LEU A 20 13.995 -4.949 -0.492 1.00 0.80 C ATOM 321 CD1 LEU A 20 14.003 -6.461 -0.625 1.00 1.26 C ATOM 322 CD2 LEU A 20 13.856 -4.564 0.972 1.00 0.98 C ATOM 0 H LEU A 20 14.960 -2.391 0.401 1.00 0.50 H new ATOM 0 HA LEU A 20 16.610 -4.655 0.471 1.00 0.56 H new ATOM 0 HB2 LEU A 20 14.917 -3.472 -1.747 1.00 0.69 H new ATOM 0 HB3 LEU A 20 15.671 -5.052 -1.830 1.00 0.69 H new ATOM 0 HG LEU A 20 13.135 -4.550 -1.030 1.00 0.80 H new ATOM 0 HD11 LEU A 20 13.110 -6.872 -0.154 1.00 1.26 H new ATOM 0 HD12 LEU A 20 14.015 -6.733 -1.680 1.00 1.26 H new ATOM 0 HD13 LEU A 20 14.890 -6.865 -0.136 1.00 1.26 H new ATOM 0 HD21 LEU A 20 12.963 -5.031 1.388 1.00 0.98 H new ATOM 0 HD22 LEU A 20 14.733 -4.904 1.522 1.00 0.98 H new ATOM 0 HD23 LEU A 20 13.772 -3.481 1.057 1.00 0.98 H new ATOM 334 N THR A 21 17.498 -2.269 -1.641 1.00 0.52 N ATOM 335 CA THR A 21 18.589 -1.743 -2.451 1.00 0.60 C ATOM 336 C THR A 21 19.236 -0.539 -1.771 1.00 0.52 C ATOM 337 O THR A 21 20.158 0.074 -2.310 1.00 0.59 O ATOM 338 CB THR A 21 18.091 -1.334 -3.848 1.00 0.74 C ATOM 339 OG1 THR A 21 17.231 -0.195 -3.747 1.00 0.73 O ATOM 340 CG2 THR A 21 17.340 -2.483 -4.506 1.00 0.84 C ATOM 0 H THR A 21 16.678 -1.664 -1.602 1.00 0.52 H new ATOM 0 HA THR A 21 19.330 -2.535 -2.558 1.00 0.60 H new ATOM 0 HB THR A 21 18.956 -1.082 -4.461 1.00 0.74 H new ATOM 0 HG1 THR A 21 16.677 -0.131 -4.553 1.00 0.73 H new ATOM 0 HG21 THR A 21 16.996 -2.175 -5.493 1.00 0.84 H new ATOM 0 HG22 THR A 21 18.004 -3.342 -4.605 1.00 0.84 H new ATOM 0 HG23 THR A 21 16.482 -2.756 -3.891 1.00 0.84 H new ATOM 348 N LYS A 22 18.744 -0.216 -0.574 1.00 0.43 N ATOM 349 CA LYS A 22 19.261 0.904 0.210 1.00 0.43 C ATOM 350 C LYS A 22 19.098 2.236 -0.525 1.00 0.46 C ATOM 351 O LYS A 22 19.887 3.161 -0.329 1.00 0.66 O ATOM 352 CB LYS A 22 20.736 0.677 0.555 1.00 0.50 C ATOM 353 CG LYS A 22 20.965 -0.493 1.499 1.00 0.58 C ATOM 354 CD LYS A 22 21.783 -1.592 0.837 1.00 1.11 C ATOM 355 CE LYS A 22 23.254 -1.492 1.207 1.00 1.51 C ATOM 356 NZ LYS A 22 24.140 -1.741 0.037 1.00 2.45 N ATOM 0 H LYS A 22 17.980 -0.721 -0.124 1.00 0.43 H new ATOM 0 HA LYS A 22 18.677 0.955 1.129 1.00 0.43 H new ATOM 0 HB2 LYS A 22 21.294 0.505 -0.365 1.00 0.50 H new ATOM 0 HB3 LYS A 22 21.139 1.583 1.008 1.00 0.50 H new ATOM 0 HG2 LYS A 22 21.480 -0.144 2.394 1.00 0.58 H new ATOM 0 HG3 LYS A 22 20.005 -0.896 1.820 1.00 0.58 H new ATOM 0 HD2 LYS A 22 21.397 -2.566 1.138 1.00 1.11 H new ATOM 0 HD3 LYS A 22 21.674 -1.526 -0.246 1.00 1.11 H new ATOM 0 HE2 LYS A 22 23.459 -0.502 1.613 1.00 1.51 H new ATOM 0 HE3 LYS A 22 23.480 -2.212 1.993 1.00 1.51 H new ATOM 0 HZ1 LYS A 22 25.134 -1.663 0.332 1.00 2.45 H new ATOM 0 HZ2 LYS A 22 23.963 -2.696 -0.336 1.00 2.45 H new ATOM 0 HZ3 LYS A 22 23.943 -1.038 -0.704 1.00 2.45 H new ATOM 370 N LYS A 23 18.071 2.331 -1.366 1.00 0.42 N ATOM 371 CA LYS A 23 17.815 3.558 -2.121 1.00 0.47 C ATOM 372 C LYS A 23 16.828 4.457 -1.381 1.00 0.35 C ATOM 373 O LYS A 23 16.157 4.016 -0.453 1.00 0.30 O ATOM 374 CB LYS A 23 17.280 3.226 -3.515 1.00 0.61 C ATOM 375 CG LYS A 23 18.285 2.505 -4.394 1.00 0.96 C ATOM 376 CD LYS A 23 19.112 3.491 -5.195 1.00 1.25 C ATOM 377 CE LYS A 23 19.313 3.019 -6.625 1.00 1.69 C ATOM 378 NZ LYS A 23 19.199 4.138 -7.600 1.00 2.27 N ATOM 0 H LYS A 23 17.405 1.579 -1.542 1.00 0.42 H new ATOM 0 HA LYS A 23 18.759 4.094 -2.224 1.00 0.47 H new ATOM 0 HB2 LYS A 23 16.388 2.608 -3.415 1.00 0.61 H new ATOM 0 HB3 LYS A 23 16.975 4.149 -4.008 1.00 0.61 H new ATOM 0 HG2 LYS A 23 18.941 1.893 -3.775 1.00 0.96 H new ATOM 0 HG3 LYS A 23 17.763 1.829 -5.071 1.00 0.96 H new ATOM 0 HD2 LYS A 23 18.619 4.463 -5.198 1.00 1.25 H new ATOM 0 HD3 LYS A 23 20.082 3.627 -4.716 1.00 1.25 H new ATOM 0 HE2 LYS A 23 20.294 2.554 -6.719 1.00 1.69 H new ATOM 0 HE3 LYS A 23 18.574 2.254 -6.862 1.00 1.69 H new ATOM 0 HZ1 LYS A 23 19.342 3.775 -8.564 1.00 2.27 H new ATOM 0 HZ2 LYS A 23 18.254 4.566 -7.528 1.00 2.27 H new ATOM 0 HZ3 LYS A 23 19.921 4.856 -7.390 1.00 2.27 H new ATOM 392 N SER A 24 16.761 5.725 -1.780 1.00 0.36 N ATOM 393 CA SER A 24 15.866 6.680 -1.127 1.00 0.31 C ATOM 394 C SER A 24 14.899 7.335 -2.115 1.00 0.31 C ATOM 395 O SER A 24 15.222 7.526 -3.287 1.00 0.33 O ATOM 396 CB SER A 24 16.681 7.759 -0.414 1.00 0.42 C ATOM 397 OG SER A 24 17.676 8.295 -1.269 1.00 1.22 O ATOM 0 H SER A 24 17.311 6.114 -2.546 1.00 0.36 H new ATOM 0 HA SER A 24 15.272 6.123 -0.402 1.00 0.31 H new ATOM 0 HB2 SER A 24 16.019 8.556 -0.077 1.00 0.42 H new ATOM 0 HB3 SER A 24 17.150 7.337 0.475 1.00 0.42 H new ATOM 0 HG SER A 24 18.182 8.984 -0.790 1.00 1.22 H new ATOM 403 N THR A 25 13.713 7.687 -1.615 1.00 0.30 N ATOM 404 CA THR A 25 12.687 8.336 -2.429 1.00 0.30 C ATOM 405 C THR A 25 11.695 9.100 -1.550 1.00 0.31 C ATOM 406 O THR A 25 11.695 8.955 -0.327 1.00 0.30 O ATOM 407 CB THR A 25 11.928 7.316 -3.309 1.00 0.30 C ATOM 408 OG1 THR A 25 11.585 7.916 -4.563 1.00 0.35 O ATOM 409 CG2 THR A 25 10.664 6.813 -2.623 1.00 0.25 C ATOM 0 H THR A 25 13.440 7.532 -0.645 1.00 0.30 H new ATOM 0 HA THR A 25 13.197 9.041 -3.085 1.00 0.30 H new ATOM 0 HB THR A 25 12.587 6.463 -3.473 1.00 0.30 H new ATOM 0 HG1 THR A 25 11.106 7.265 -5.117 1.00 0.35 H new ATOM 0 HG21 THR A 25 10.158 6.098 -3.272 1.00 0.25 H new ATOM 0 HG22 THR A 25 10.929 6.327 -1.684 1.00 0.25 H new ATOM 0 HG23 THR A 25 10.000 7.654 -2.422 1.00 0.25 H new ATOM 417 N TRP A 26 10.850 9.914 -2.177 1.00 0.35 N ATOM 418 CA TRP A 26 9.860 10.697 -1.443 1.00 0.39 C ATOM 419 C TRP A 26 8.452 10.431 -1.966 1.00 0.43 C ATOM 420 O TRP A 26 7.466 10.691 -1.277 1.00 0.65 O ATOM 421 CB TRP A 26 10.175 12.192 -1.554 1.00 0.45 C ATOM 422 CG TRP A 26 11.545 12.557 -1.067 1.00 0.47 C ATOM 423 CD1 TRP A 26 12.736 12.273 -1.672 1.00 0.46 C ATOM 424 CD2 TRP A 26 11.864 13.280 0.127 1.00 0.53 C ATOM 425 NE1 TRP A 26 13.775 12.771 -0.925 1.00 0.52 N ATOM 426 CE2 TRP A 26 13.266 13.395 0.185 1.00 0.56 C ATOM 427 CE3 TRP A 26 11.099 13.843 1.154 1.00 0.59 C ATOM 428 CZ2 TRP A 26 13.917 14.048 1.228 1.00 0.64 C ATOM 429 CZ3 TRP A 26 11.748 14.490 2.188 1.00 0.67 C ATOM 430 CH2 TRP A 26 13.144 14.588 2.218 1.00 0.69 C ATOM 0 H TRP A 26 10.831 10.048 -3.188 1.00 0.35 H new ATOM 0 HA TRP A 26 9.905 10.395 -0.397 1.00 0.39 H new ATOM 0 HB2 TRP A 26 10.075 12.499 -2.595 1.00 0.45 H new ATOM 0 HB3 TRP A 26 9.435 12.754 -0.984 1.00 0.45 H new ATOM 0 HD1 TRP A 26 12.845 11.735 -2.602 1.00 0.46 H new ATOM 0 HE1 TRP A 26 14.765 12.690 -1.158 1.00 0.52 H new ATOM 0 HE3 TRP A 26 10.021 13.773 1.139 1.00 0.59 H new ATOM 0 HZ2 TRP A 26 14.994 14.125 1.254 1.00 0.64 H new ATOM 0 HZ3 TRP A 26 11.168 14.928 2.987 1.00 0.67 H new ATOM 0 HH2 TRP A 26 13.620 15.101 3.040 1.00 0.69 H new ATOM 441 N GLU A 27 8.365 9.916 -3.189 1.00 0.32 N ATOM 442 CA GLU A 27 7.075 9.622 -3.803 1.00 0.32 C ATOM 443 C GLU A 27 6.785 8.126 -3.770 1.00 0.27 C ATOM 444 O GLU A 27 7.628 7.313 -4.149 1.00 0.23 O ATOM 445 CB GLU A 27 7.049 10.126 -5.247 1.00 0.35 C ATOM 446 CG GLU A 27 6.776 11.617 -5.367 1.00 1.24 C ATOM 447 CD GLU A 27 8.047 12.435 -5.482 1.00 1.66 C ATOM 448 OE1 GLU A 27 8.544 12.604 -6.615 1.00 2.07 O ATOM 449 OE2 GLU A 27 8.547 12.905 -4.439 1.00 2.09 O ATOM 0 H GLU A 27 9.171 9.694 -3.773 1.00 0.32 H new ATOM 0 HA GLU A 27 6.302 10.136 -3.231 1.00 0.32 H new ATOM 0 HB2 GLU A 27 8.006 9.901 -5.719 1.00 0.35 H new ATOM 0 HB3 GLU A 27 6.285 9.580 -5.800 1.00 0.35 H new ATOM 0 HG2 GLU A 27 6.151 11.799 -6.241 1.00 1.24 H new ATOM 0 HG3 GLU A 27 6.211 11.950 -4.496 1.00 1.24 H new ATOM 456 N LYS A 28 5.589 7.770 -3.310 1.00 0.29 N ATOM 457 CA LYS A 28 5.185 6.372 -3.223 1.00 0.26 C ATOM 458 C LYS A 28 5.205 5.700 -4.592 1.00 0.23 C ATOM 459 O LYS A 28 4.414 6.039 -5.467 1.00 0.24 O ATOM 460 CB LYS A 28 3.785 6.265 -2.612 1.00 0.32 C ATOM 461 CG LYS A 28 3.533 4.946 -1.898 1.00 0.31 C ATOM 462 CD LYS A 28 2.047 4.632 -1.826 1.00 0.43 C ATOM 463 CE LYS A 28 1.619 4.233 -0.424 1.00 0.44 C ATOM 464 NZ LYS A 28 2.586 4.688 0.614 1.00 0.90 N ATOM 0 H LYS A 28 4.882 8.433 -2.991 1.00 0.29 H new ATOM 0 HA LYS A 28 5.901 5.857 -2.582 1.00 0.26 H new ATOM 0 HB2 LYS A 28 3.642 7.084 -1.907 1.00 0.32 H new ATOM 0 HB3 LYS A 28 3.043 6.390 -3.400 1.00 0.32 H new ATOM 0 HG2 LYS A 28 4.052 4.142 -2.420 1.00 0.31 H new ATOM 0 HG3 LYS A 28 3.947 4.990 -0.891 1.00 0.31 H new ATOM 0 HD2 LYS A 28 1.476 5.504 -2.145 1.00 0.43 H new ATOM 0 HD3 LYS A 28 1.812 3.825 -2.520 1.00 0.43 H new ATOM 0 HE2 LYS A 28 0.637 4.656 -0.212 1.00 0.44 H new ATOM 0 HE3 LYS A 28 1.517 3.149 -0.372 1.00 0.44 H new ATOM 0 HZ1 LYS A 28 2.127 4.673 1.547 1.00 0.90 H new ATOM 0 HZ2 LYS A 28 3.410 4.053 0.623 1.00 0.90 H new ATOM 0 HZ3 LYS A 28 2.898 5.656 0.397 1.00 0.90 H new ATOM 478 N PRO A 29 6.109 4.725 -4.791 1.00 0.25 N ATOM 479 CA PRO A 29 6.215 3.990 -6.057 1.00 0.25 C ATOM 480 C PRO A 29 4.945 3.199 -6.335 1.00 0.25 C ATOM 481 O PRO A 29 4.313 2.707 -5.405 1.00 0.24 O ATOM 482 CB PRO A 29 7.388 3.029 -5.825 1.00 0.27 C ATOM 483 CG PRO A 29 8.121 3.574 -4.648 1.00 0.54 C ATOM 484 CD PRO A 29 7.089 4.254 -3.800 1.00 0.33 C ATOM 0 HA PRO A 29 6.361 4.653 -6.910 1.00 0.25 H new ATOM 0 HB2 PRO A 29 7.034 2.016 -5.632 1.00 0.27 H new ATOM 0 HB3 PRO A 29 8.034 2.979 -6.701 1.00 0.27 H new ATOM 0 HG2 PRO A 29 8.618 2.777 -4.094 1.00 0.54 H new ATOM 0 HG3 PRO A 29 8.894 4.276 -4.960 1.00 0.54 H new ATOM 0 HD2 PRO A 29 6.640 3.568 -3.082 1.00 0.33 H new ATOM 0 HD3 PRO A 29 7.515 5.079 -3.229 1.00 0.33 H new ATOM 492 N LYS A 30 4.537 3.120 -7.600 1.00 0.29 N ATOM 493 CA LYS A 30 3.302 2.426 -7.965 1.00 0.31 C ATOM 494 C LYS A 30 3.154 1.061 -7.292 1.00 0.27 C ATOM 495 O LYS A 30 2.047 0.692 -6.912 1.00 0.25 O ATOM 496 CB LYS A 30 3.209 2.260 -9.484 1.00 0.40 C ATOM 497 CG LYS A 30 3.846 3.393 -10.272 1.00 0.91 C ATOM 498 CD LYS A 30 3.879 3.087 -11.760 1.00 1.38 C ATOM 499 CE LYS A 30 5.227 3.435 -12.370 1.00 2.15 C ATOM 500 NZ LYS A 30 5.574 2.533 -13.503 1.00 2.96 N ATOM 0 H LYS A 30 5.041 3.526 -8.388 1.00 0.29 H new ATOM 0 HA LYS A 30 2.486 3.052 -7.605 1.00 0.31 H new ATOM 0 HB2 LYS A 30 3.687 1.322 -9.766 1.00 0.40 H new ATOM 0 HB3 LYS A 30 2.159 2.181 -9.767 1.00 0.40 H new ATOM 0 HG2 LYS A 30 3.289 4.314 -10.101 1.00 0.91 H new ATOM 0 HG3 LYS A 30 4.861 3.563 -9.912 1.00 0.91 H new ATOM 0 HD2 LYS A 30 3.668 2.030 -11.920 1.00 1.38 H new ATOM 0 HD3 LYS A 30 3.094 3.649 -12.266 1.00 1.38 H new ATOM 0 HE2 LYS A 30 5.212 4.467 -12.720 1.00 2.15 H new ATOM 0 HE3 LYS A 30 6.000 3.369 -11.604 1.00 2.15 H new ATOM 0 HZ1 LYS A 30 6.500 2.804 -13.891 1.00 2.96 H new ATOM 0 HZ2 LYS A 30 5.614 1.550 -13.165 1.00 2.96 H new ATOM 0 HZ3 LYS A 30 4.850 2.614 -14.246 1.00 2.96 H new ATOM 514 N GLU A 31 4.241 0.303 -7.144 1.00 0.27 N ATOM 515 CA GLU A 31 4.159 -1.016 -6.511 1.00 0.27 C ATOM 516 C GLU A 31 3.740 -0.890 -5.048 1.00 0.23 C ATOM 517 O GLU A 31 3.177 -1.815 -4.463 1.00 0.26 O ATOM 518 CB GLU A 31 5.509 -1.728 -6.611 1.00 0.34 C ATOM 519 CG GLU A 31 5.588 -3.008 -5.795 1.00 1.06 C ATOM 520 CD GLU A 31 5.257 -4.243 -6.611 1.00 1.66 C ATOM 521 OE1 GLU A 31 6.182 -4.815 -7.224 1.00 1.54 O ATOM 522 OE2 GLU A 31 4.073 -4.638 -6.635 1.00 2.45 O ATOM 0 H GLU A 31 5.176 0.573 -7.448 1.00 0.27 H new ATOM 0 HA GLU A 31 3.405 -1.603 -7.034 1.00 0.27 H new ATOM 0 HB2 GLU A 31 5.710 -1.961 -7.657 1.00 0.34 H new ATOM 0 HB3 GLU A 31 6.294 -1.048 -6.280 1.00 0.34 H new ATOM 0 HG2 GLU A 31 6.591 -3.109 -5.381 1.00 1.06 H new ATOM 0 HG3 GLU A 31 4.901 -2.940 -4.952 1.00 1.06 H new ATOM 529 N LEU A 32 4.006 0.275 -4.481 1.00 0.22 N ATOM 530 CA LEU A 32 3.654 0.570 -3.098 1.00 0.24 C ATOM 531 C LEU A 32 2.220 1.090 -3.032 1.00 0.25 C ATOM 532 O LEU A 32 1.572 1.058 -1.985 1.00 0.39 O ATOM 533 CB LEU A 32 4.636 1.607 -2.532 1.00 0.36 C ATOM 534 CG LEU A 32 5.294 1.271 -1.183 1.00 0.49 C ATOM 535 CD1 LEU A 32 4.641 2.062 -0.065 1.00 0.37 C ATOM 536 CD2 LEU A 32 5.237 -0.223 -0.883 1.00 1.19 C ATOM 0 H LEU A 32 4.471 1.043 -4.964 1.00 0.22 H new ATOM 0 HA LEU A 32 3.719 -0.338 -2.498 1.00 0.24 H new ATOM 0 HB2 LEU A 32 5.426 1.764 -3.266 1.00 0.36 H new ATOM 0 HB3 LEU A 32 4.107 2.554 -2.426 1.00 0.36 H new ATOM 0 HG LEU A 32 6.345 1.553 -1.249 1.00 0.49 H new ATOM 0 HD11 LEU A 32 5.118 1.813 0.883 1.00 0.37 H new ATOM 0 HD12 LEU A 32 4.755 3.128 -0.259 1.00 0.37 H new ATOM 0 HD13 LEU A 32 3.581 1.813 -0.014 1.00 0.37 H new ATOM 0 HD21 LEU A 32 5.712 -0.419 0.078 1.00 1.19 H new ATOM 0 HD22 LEU A 32 4.197 -0.547 -0.847 1.00 1.19 H new ATOM 0 HD23 LEU A 32 5.761 -0.772 -1.666 1.00 1.19 H new ATOM 548 N ILE A 33 1.746 1.560 -4.178 1.00 0.26 N ATOM 549 CA ILE A 33 0.393 2.090 -4.310 1.00 0.28 C ATOM 550 C ILE A 33 -0.574 1.019 -4.809 1.00 0.27 C ATOM 551 O ILE A 33 -1.786 1.116 -4.611 1.00 0.32 O ATOM 552 CB ILE A 33 0.349 3.268 -5.301 1.00 0.30 C ATOM 553 CG1 ILE A 33 1.444 4.291 -5.000 1.00 0.30 C ATOM 554 CG2 ILE A 33 -1.017 3.934 -5.272 1.00 0.31 C ATOM 555 CD1 ILE A 33 1.889 5.054 -6.226 1.00 0.36 C ATOM 0 H ILE A 33 2.287 1.585 -5.042 1.00 0.26 H new ATOM 0 HA ILE A 33 0.094 2.428 -3.318 1.00 0.28 H new ATOM 0 HB ILE A 33 0.528 2.870 -6.300 1.00 0.30 H new ATOM 0 HG12 ILE A 33 1.080 4.995 -4.252 1.00 0.30 H new ATOM 0 HG13 ILE A 33 2.303 3.779 -4.565 1.00 0.30 H new ATOM 0 HG21 ILE A 33 -1.032 4.765 -5.978 1.00 0.31 H new ATOM 0 HG22 ILE A 33 -1.782 3.208 -5.549 1.00 0.31 H new ATOM 0 HG23 ILE A 33 -1.218 4.307 -4.268 1.00 0.31 H new ATOM 0 HD11 ILE A 33 2.667 5.765 -5.949 1.00 0.36 H new ATOM 0 HD12 ILE A 33 2.281 4.357 -6.966 1.00 0.36 H new ATOM 0 HD13 ILE A 33 1.040 5.592 -6.648 1.00 0.36 H new ATOM 567 N SER A 34 -0.028 0.020 -5.491 1.00 0.24 N ATOM 568 CA SER A 34 -0.823 -1.055 -6.069 1.00 0.25 C ATOM 569 C SER A 34 -1.103 -2.187 -5.098 1.00 0.25 C ATOM 570 O SER A 34 -1.964 -3.011 -5.367 1.00 0.26 O ATOM 571 CB SER A 34 -0.172 -1.604 -7.330 1.00 0.25 C ATOM 572 OG SER A 34 1.208 -1.855 -7.130 1.00 0.26 O ATOM 0 H SER A 34 0.974 -0.067 -5.658 1.00 0.24 H new ATOM 0 HA SER A 34 -1.783 -0.606 -6.322 1.00 0.25 H new ATOM 0 HB2 SER A 34 -0.672 -2.526 -7.628 1.00 0.25 H new ATOM 0 HB3 SER A 34 -0.300 -0.893 -8.147 1.00 0.25 H new ATOM 0 HG SER A 34 1.713 -1.024 -7.251 1.00 0.26 H new ATOM 578 N GLN A 35 -0.364 -2.259 -4.001 1.00 0.23 N ATOM 579 CA GLN A 35 -0.568 -3.330 -3.028 1.00 0.23 C ATOM 580 C GLN A 35 -1.781 -3.030 -2.147 1.00 0.23 C ATOM 581 O GLN A 35 -2.717 -3.827 -2.067 1.00 0.24 O ATOM 582 CB GLN A 35 0.680 -3.505 -2.158 1.00 0.23 C ATOM 583 CG GLN A 35 0.475 -4.435 -0.973 1.00 0.28 C ATOM 584 CD GLN A 35 1.211 -5.751 -1.130 1.00 0.36 C ATOM 585 OE1 GLN A 35 2.401 -5.850 -0.834 1.00 0.56 O ATOM 586 NE2 GLN A 35 0.503 -6.772 -1.598 1.00 0.65 N ATOM 0 H GLN A 35 0.375 -1.598 -3.761 1.00 0.23 H new ATOM 0 HA GLN A 35 -0.751 -4.257 -3.572 1.00 0.23 H new ATOM 0 HB2 GLN A 35 1.491 -3.891 -2.775 1.00 0.23 H new ATOM 0 HB3 GLN A 35 0.996 -2.528 -1.791 1.00 0.23 H new ATOM 0 HG2 GLN A 35 0.815 -3.939 -0.064 1.00 0.28 H new ATOM 0 HG3 GLN A 35 -0.590 -4.631 -0.850 1.00 0.28 H new ATOM 0 HE21 GLN A 35 -0.482 -6.645 -1.831 1.00 0.65 H new ATOM 0 HE22 GLN A 35 0.944 -7.683 -1.725 1.00 0.65 H new ATOM 595 N GLU A 36 -1.744 -1.881 -1.479 1.00 0.23 N ATOM 596 CA GLU A 36 -2.831 -1.472 -0.592 1.00 0.24 C ATOM 597 C GLU A 36 -4.169 -1.544 -1.314 1.00 0.23 C ATOM 598 O GLU A 36 -5.190 -1.903 -0.725 1.00 0.24 O ATOM 599 CB GLU A 36 -2.591 -0.054 -0.071 1.00 0.26 C ATOM 600 CG GLU A 36 -2.194 -0.001 1.396 1.00 1.04 C ATOM 601 CD GLU A 36 -0.821 -0.591 1.653 1.00 1.71 C ATOM 602 OE1 GLU A 36 -0.711 -1.833 1.721 1.00 2.41 O ATOM 603 OE2 GLU A 36 0.144 0.189 1.786 1.00 2.12 O ATOM 0 H GLU A 36 -0.973 -1.215 -1.534 1.00 0.23 H new ATOM 0 HA GLU A 36 -2.856 -2.158 0.255 1.00 0.24 H new ATOM 0 HB2 GLU A 36 -1.808 0.415 -0.667 1.00 0.26 H new ATOM 0 HB3 GLU A 36 -3.497 0.535 -0.215 1.00 0.26 H new ATOM 0 HG2 GLU A 36 -2.209 1.035 1.735 1.00 1.04 H new ATOM 0 HG3 GLU A 36 -2.933 -0.541 1.988 1.00 1.04 H new ATOM 610 N GLU A 37 -4.151 -1.207 -2.597 1.00 0.23 N ATOM 611 CA GLU A 37 -5.352 -1.234 -3.421 1.00 0.25 C ATOM 612 C GLU A 37 -5.850 -2.665 -3.601 1.00 0.24 C ATOM 613 O GLU A 37 -7.046 -2.910 -3.766 1.00 0.26 O ATOM 614 CB GLU A 37 -5.043 -0.619 -4.791 1.00 0.26 C ATOM 615 CG GLU A 37 -5.775 0.679 -5.059 1.00 0.31 C ATOM 616 CD GLU A 37 -7.173 0.461 -5.603 1.00 0.33 C ATOM 617 OE1 GLU A 37 -7.311 0.275 -6.831 1.00 0.99 O ATOM 618 OE2 GLU A 37 -8.132 0.477 -4.802 1.00 0.80 O ATOM 0 H GLU A 37 -3.311 -0.910 -3.093 1.00 0.23 H new ATOM 0 HA GLU A 37 -6.132 -0.657 -2.924 1.00 0.25 H new ATOM 0 HB2 GLU A 37 -3.970 -0.442 -4.865 1.00 0.26 H new ATOM 0 HB3 GLU A 37 -5.302 -1.338 -5.568 1.00 0.26 H new ATOM 0 HG2 GLU A 37 -5.835 1.255 -4.136 1.00 0.31 H new ATOM 0 HG3 GLU A 37 -5.202 1.275 -5.770 1.00 0.31 H new ATOM 625 N LEU A 38 -4.908 -3.597 -3.600 1.00 0.24 N ATOM 626 CA LEU A 38 -5.197 -5.009 -3.798 1.00 0.26 C ATOM 627 C LEU A 38 -5.717 -5.656 -2.527 1.00 0.27 C ATOM 628 O LEU A 38 -6.384 -6.685 -2.581 1.00 0.30 O ATOM 629 CB LEU A 38 -3.931 -5.728 -4.271 1.00 0.26 C ATOM 630 CG LEU A 38 -4.133 -6.759 -5.384 1.00 0.32 C ATOM 631 CD1 LEU A 38 -5.138 -7.823 -4.967 1.00 0.60 C ATOM 632 CD2 LEU A 38 -4.579 -6.075 -6.668 1.00 0.69 C ATOM 0 H LEU A 38 -3.918 -3.394 -3.461 1.00 0.24 H new ATOM 0 HA LEU A 38 -5.976 -5.094 -4.556 1.00 0.26 H new ATOM 0 HB2 LEU A 38 -3.218 -4.980 -4.618 1.00 0.26 H new ATOM 0 HB3 LEU A 38 -3.477 -6.228 -3.415 1.00 0.26 H new ATOM 0 HG LEU A 38 -3.178 -7.252 -5.567 1.00 0.32 H new ATOM 0 HD11 LEU A 38 -5.263 -8.543 -5.776 1.00 0.60 H new ATOM 0 HD12 LEU A 38 -4.775 -8.337 -4.077 1.00 0.60 H new ATOM 0 HD13 LEU A 38 -6.097 -7.352 -4.749 1.00 0.60 H new ATOM 0 HD21 LEU A 38 -4.718 -6.822 -7.449 1.00 0.69 H new ATOM 0 HD22 LEU A 38 -5.520 -5.553 -6.494 1.00 0.69 H new ATOM 0 HD23 LEU A 38 -3.819 -5.359 -6.982 1.00 0.69 H new ATOM 644 N LEU A 39 -5.432 -5.047 -1.386 1.00 0.25 N ATOM 645 CA LEU A 39 -5.916 -5.584 -0.126 1.00 0.26 C ATOM 646 C LEU A 39 -7.290 -5.028 0.130 1.00 0.26 C ATOM 647 O LEU A 39 -8.173 -5.702 0.657 1.00 0.27 O ATOM 648 CB LEU A 39 -4.968 -5.240 1.023 1.00 0.27 C ATOM 649 CG LEU A 39 -3.520 -5.689 0.828 1.00 0.33 C ATOM 650 CD1 LEU A 39 -2.576 -4.804 1.628 1.00 0.34 C ATOM 651 CD2 LEU A 39 -3.358 -7.147 1.228 1.00 0.40 C ATOM 0 H LEU A 39 -4.877 -4.195 -1.307 1.00 0.25 H new ATOM 0 HA LEU A 39 -5.961 -6.671 -0.187 1.00 0.26 H new ATOM 0 HB2 LEU A 39 -4.980 -4.160 1.172 1.00 0.27 H new ATOM 0 HB3 LEU A 39 -5.352 -5.692 1.937 1.00 0.27 H new ATOM 0 HG LEU A 39 -3.266 -5.593 -0.228 1.00 0.33 H new ATOM 0 HD11 LEU A 39 -1.549 -5.138 1.478 1.00 0.34 H new ATOM 0 HD12 LEU A 39 -2.674 -3.771 1.294 1.00 0.34 H new ATOM 0 HD13 LEU A 39 -2.827 -4.868 2.687 1.00 0.34 H new ATOM 0 HD21 LEU A 39 -2.321 -7.451 1.083 1.00 0.40 H new ATOM 0 HD22 LEU A 39 -3.629 -7.269 2.277 1.00 0.40 H new ATOM 0 HD23 LEU A 39 -4.008 -7.768 0.611 1.00 0.40 H new ATOM 663 N LEU A 40 -7.456 -3.795 -0.297 1.00 0.24 N ATOM 664 CA LEU A 40 -8.712 -3.111 -0.179 1.00 0.25 C ATOM 665 C LEU A 40 -9.790 -3.963 -0.836 1.00 0.27 C ATOM 666 O LEU A 40 -10.784 -4.328 -0.214 1.00 0.29 O ATOM 667 CB LEU A 40 -8.587 -1.755 -0.870 1.00 0.25 C ATOM 668 CG LEU A 40 -8.750 -0.519 0.027 1.00 0.27 C ATOM 669 CD1 LEU A 40 -8.147 -0.756 1.407 1.00 0.28 C ATOM 670 CD2 LEU A 40 -8.103 0.692 -0.629 1.00 0.29 C ATOM 0 H LEU A 40 -6.719 -3.243 -0.736 1.00 0.24 H new ATOM 0 HA LEU A 40 -8.981 -2.951 0.865 1.00 0.25 H new ATOM 0 HB2 LEU A 40 -7.609 -1.704 -1.350 1.00 0.25 H new ATOM 0 HB3 LEU A 40 -9.334 -1.704 -1.662 1.00 0.25 H new ATOM 0 HG LEU A 40 -9.816 -0.330 0.153 1.00 0.27 H new ATOM 0 HD11 LEU A 40 -8.278 0.136 2.019 1.00 0.28 H new ATOM 0 HD12 LEU A 40 -8.648 -1.599 1.883 1.00 0.28 H new ATOM 0 HD13 LEU A 40 -7.084 -0.975 1.307 1.00 0.28 H new ATOM 0 HD21 LEU A 40 -8.224 1.563 0.015 1.00 0.29 H new ATOM 0 HD22 LEU A 40 -7.041 0.499 -0.782 1.00 0.29 H new ATOM 0 HD23 LEU A 40 -8.579 0.883 -1.591 1.00 0.29 H new ATOM 682 N ARG A 41 -9.570 -4.255 -2.113 1.00 0.28 N ATOM 683 CA ARG A 41 -10.494 -5.044 -2.926 1.00 0.33 C ATOM 684 C ARG A 41 -10.973 -6.311 -2.226 1.00 0.35 C ATOM 685 O ARG A 41 -12.173 -6.535 -2.069 1.00 0.36 O ATOM 686 CB ARG A 41 -9.785 -5.438 -4.218 1.00 0.34 C ATOM 687 CG ARG A 41 -10.725 -5.739 -5.361 1.00 0.78 C ATOM 688 CD ARG A 41 -10.917 -7.235 -5.544 1.00 1.44 C ATOM 689 NE ARG A 41 -11.037 -7.603 -6.952 1.00 2.09 N ATOM 690 CZ ARG A 41 -11.011 -8.857 -7.393 1.00 2.87 C ATOM 691 NH1 ARG A 41 -10.875 -9.862 -6.538 1.00 3.32 N ATOM 692 NH2 ARG A 41 -11.123 -9.110 -8.689 1.00 3.63 N ATOM 0 H ARG A 41 -8.739 -3.949 -2.619 1.00 0.28 H new ATOM 0 HA ARG A 41 -11.373 -4.427 -3.115 1.00 0.33 H new ATOM 0 HB2 ARG A 41 -9.114 -4.631 -4.514 1.00 0.34 H new ATOM 0 HB3 ARG A 41 -9.165 -6.315 -4.029 1.00 0.34 H new ATOM 0 HG2 ARG A 41 -11.690 -5.267 -5.174 1.00 0.78 H new ATOM 0 HG3 ARG A 41 -10.332 -5.306 -6.281 1.00 0.78 H new ATOM 0 HD2 ARG A 41 -10.074 -7.766 -5.101 1.00 1.44 H new ATOM 0 HD3 ARG A 41 -11.811 -7.554 -5.008 1.00 1.44 H new ATOM 0 HE ARG A 41 -11.147 -6.855 -7.637 1.00 2.09 H new ATOM 0 HH11 ARG A 41 -10.790 -9.674 -5.539 1.00 3.32 H new ATOM 0 HH12 ARG A 41 -10.855 -10.823 -6.879 1.00 3.32 H new ATOM 0 HH21 ARG A 41 -11.229 -8.342 -9.351 1.00 3.63 H new ATOM 0 HH22 ARG A 41 -11.103 -10.073 -9.024 1.00 3.63 H new ATOM 706 N GLU A 42 -10.019 -7.147 -1.855 1.00 0.38 N ATOM 707 CA GLU A 42 -10.296 -8.431 -1.214 1.00 0.41 C ATOM 708 C GLU A 42 -11.367 -8.329 -0.128 1.00 0.37 C ATOM 709 O GLU A 42 -12.236 -9.196 -0.033 1.00 0.43 O ATOM 710 CB GLU A 42 -9.006 -8.996 -0.615 1.00 0.45 C ATOM 711 CG GLU A 42 -8.714 -10.425 -1.041 1.00 0.60 C ATOM 712 CD GLU A 42 -8.863 -11.414 0.099 1.00 0.73 C ATOM 713 OE1 GLU A 42 -9.941 -11.436 0.729 1.00 0.85 O ATOM 714 OE2 GLU A 42 -7.902 -12.165 0.362 1.00 1.14 O ATOM 0 H GLU A 42 -9.025 -6.958 -1.988 1.00 0.38 H new ATOM 0 HA GLU A 42 -10.681 -9.100 -1.984 1.00 0.41 H new ATOM 0 HB2 GLU A 42 -8.170 -8.360 -0.908 1.00 0.45 H new ATOM 0 HB3 GLU A 42 -9.072 -8.956 0.472 1.00 0.45 H new ATOM 0 HG2 GLU A 42 -9.389 -10.704 -1.850 1.00 0.60 H new ATOM 0 HG3 GLU A 42 -7.700 -10.482 -1.437 1.00 0.60 H new ATOM 721 N ASN A 43 -11.311 -7.285 0.694 1.00 0.35 N ATOM 722 CA ASN A 43 -12.295 -7.123 1.762 1.00 0.34 C ATOM 723 C ASN A 43 -13.451 -6.219 1.336 1.00 0.35 C ATOM 724 O ASN A 43 -14.527 -6.260 1.936 1.00 0.37 O ATOM 725 CB ASN A 43 -11.634 -6.571 3.022 1.00 0.30 C ATOM 726 CG ASN A 43 -10.175 -6.961 3.129 1.00 0.30 C ATOM 727 OD1 ASN A 43 -9.290 -5.985 2.974 1.00 0.39 O flip ATOM 728 ND2 ASN A 43 -9.846 -8.127 3.349 1.00 0.28 N flip ATOM 0 H ASN A 43 -10.607 -6.549 0.644 1.00 0.35 H new ATOM 0 HA ASN A 43 -12.705 -8.110 1.978 1.00 0.34 H new ATOM 0 HB2 ASN A 43 -11.718 -5.484 3.026 1.00 0.30 H new ATOM 0 HB3 ASN A 43 -12.169 -6.935 3.899 1.00 0.30 H new ATOM 0 HD21 ASN A 43 -10.561 -8.846 3.462 1.00 0.28 H new ATOM 0 HD22 ASN A 43 -8.859 -8.374 3.419 1.00 0.28 H new ATOM 735 N GLY A 44 -13.239 -5.412 0.299 1.00 0.35 N ATOM 736 CA GLY A 44 -14.296 -4.531 -0.172 1.00 0.39 C ATOM 737 C GLY A 44 -14.147 -3.099 0.314 1.00 0.37 C ATOM 738 O GLY A 44 -15.143 -2.423 0.568 1.00 0.40 O ATOM 0 H GLY A 44 -12.363 -5.352 -0.220 1.00 0.35 H new ATOM 0 HA2 GLY A 44 -14.306 -4.538 -1.262 1.00 0.39 H new ATOM 0 HA3 GLY A 44 -15.259 -4.921 0.159 1.00 0.39 H new ATOM 742 N TRP A 45 -12.910 -2.625 0.428 1.00 0.34 N ATOM 743 CA TRP A 45 -12.655 -1.257 0.873 1.00 0.36 C ATOM 744 C TRP A 45 -12.289 -0.366 -0.309 1.00 0.39 C ATOM 745 O TRP A 45 -11.824 -0.849 -1.343 1.00 0.43 O ATOM 746 CB TRP A 45 -11.525 -1.224 1.905 1.00 0.34 C ATOM 747 CG TRP A 45 -11.929 -1.727 3.256 1.00 0.32 C ATOM 748 CD1 TRP A 45 -11.701 -2.970 3.764 1.00 0.55 C ATOM 749 CD2 TRP A 45 -12.622 -0.997 4.274 1.00 0.27 C ATOM 750 NE1 TRP A 45 -12.221 -3.065 5.032 1.00 0.59 N ATOM 751 CE2 TRP A 45 -12.789 -1.865 5.369 1.00 0.44 C ATOM 752 CE3 TRP A 45 -13.120 0.305 4.366 1.00 0.34 C ATOM 753 CZ2 TRP A 45 -13.432 -1.473 6.541 1.00 0.54 C ATOM 754 CZ3 TRP A 45 -13.758 0.694 5.529 1.00 0.51 C ATOM 755 CH2 TRP A 45 -13.909 -0.192 6.603 1.00 0.56 C ATOM 0 H TRP A 45 -12.070 -3.165 0.219 1.00 0.34 H new ATOM 0 HA TRP A 45 -13.569 -0.881 1.334 1.00 0.36 H new ATOM 0 HB2 TRP A 45 -10.692 -1.824 1.538 1.00 0.34 H new ATOM 0 HB3 TRP A 45 -11.163 -0.200 2.002 1.00 0.34 H new ATOM 0 HD1 TRP A 45 -11.186 -3.765 3.245 1.00 0.55 H new ATOM 0 HE1 TRP A 45 -12.189 -3.894 5.626 1.00 0.59 H new ATOM 0 HE3 TRP A 45 -13.009 0.995 3.543 1.00 0.34 H new ATOM 0 HZ2 TRP A 45 -13.550 -2.155 7.370 1.00 0.54 H new ATOM 0 HZ3 TRP A 45 -14.147 1.698 5.611 1.00 0.51 H new ATOM 0 HH2 TRP A 45 -14.412 0.143 7.498 1.00 0.56 H new ATOM 766 N LYS A 46 -12.492 0.936 -0.145 1.00 0.41 N ATOM 767 CA LYS A 46 -12.176 1.901 -1.191 1.00 0.50 C ATOM 768 C LYS A 46 -11.343 3.043 -0.623 1.00 0.51 C ATOM 769 O LYS A 46 -11.410 3.333 0.570 1.00 0.47 O ATOM 770 CB LYS A 46 -13.459 2.448 -1.821 1.00 0.59 C ATOM 771 CG LYS A 46 -14.508 1.381 -2.084 1.00 1.22 C ATOM 772 CD LYS A 46 -14.713 1.153 -3.572 1.00 1.73 C ATOM 773 CE LYS A 46 -13.922 -0.048 -4.066 1.00 2.80 C ATOM 774 NZ LYS A 46 -14.706 -0.872 -5.028 1.00 3.65 N ATOM 0 H LYS A 46 -12.875 1.349 0.705 1.00 0.41 H new ATOM 0 HA LYS A 46 -11.597 1.394 -1.964 1.00 0.50 H new ATOM 0 HB2 LYS A 46 -13.882 3.208 -1.164 1.00 0.59 H new ATOM 0 HB3 LYS A 46 -13.211 2.942 -2.761 1.00 0.59 H new ATOM 0 HG2 LYS A 46 -14.205 0.447 -1.611 1.00 1.22 H new ATOM 0 HG3 LYS A 46 -15.452 1.678 -1.627 1.00 1.22 H new ATOM 0 HD2 LYS A 46 -15.773 1.000 -3.775 1.00 1.73 H new ATOM 0 HD3 LYS A 46 -14.408 2.043 -4.123 1.00 1.73 H new ATOM 0 HE2 LYS A 46 -13.004 0.294 -4.545 1.00 2.80 H new ATOM 0 HE3 LYS A 46 -13.628 -0.664 -3.216 1.00 2.80 H new ATOM 0 HZ1 LYS A 46 -14.132 -1.681 -5.341 1.00 3.65 H new ATOM 0 HZ2 LYS A 46 -15.570 -1.220 -4.564 1.00 3.65 H new ATOM 0 HZ3 LYS A 46 -14.965 -0.292 -5.851 1.00 3.65 H new ATOM 788 N ALA A 47 -10.555 3.686 -1.479 1.00 0.58 N ATOM 789 CA ALA A 47 -9.708 4.792 -1.047 1.00 0.63 C ATOM 790 C ALA A 47 -10.129 6.101 -1.699 1.00 0.70 C ATOM 791 O ALA A 47 -10.438 6.143 -2.890 1.00 0.75 O ATOM 792 CB ALA A 47 -8.249 4.492 -1.354 1.00 0.71 C ATOM 0 H ALA A 47 -10.485 3.462 -2.472 1.00 0.58 H new ATOM 0 HA ALA A 47 -9.827 4.903 0.031 1.00 0.63 H new ATOM 0 HB1 ALA A 47 -7.629 5.326 -1.026 1.00 0.71 H new ATOM 0 HB2 ALA A 47 -7.946 3.586 -0.829 1.00 0.71 H new ATOM 0 HB3 ALA A 47 -8.125 4.348 -2.427 1.00 0.71 H new ATOM 798 N ALA A 48 -10.132 7.170 -0.910 1.00 0.74 N ATOM 799 CA ALA A 48 -10.506 8.487 -1.401 1.00 0.84 C ATOM 800 C ALA A 48 -9.860 9.572 -0.547 1.00 0.94 C ATOM 801 O ALA A 48 -9.197 9.274 0.446 1.00 0.92 O ATOM 802 CB ALA A 48 -12.021 8.640 -1.406 1.00 0.79 C ATOM 0 H ALA A 48 -9.878 7.147 0.078 1.00 0.74 H new ATOM 0 HA ALA A 48 -10.147 8.594 -2.425 1.00 0.84 H new ATOM 0 HB1 ALA A 48 -12.285 9.631 -1.776 1.00 0.79 H new ATOM 0 HB2 ALA A 48 -12.461 7.882 -2.053 1.00 0.79 H new ATOM 0 HB3 ALA A 48 -12.402 8.518 -0.392 1.00 0.79 H new ATOM 808 N LYS A 49 -10.054 10.827 -0.931 1.00 1.06 N ATOM 809 CA LYS A 49 -9.488 11.943 -0.185 1.00 1.18 C ATOM 810 C LYS A 49 -10.521 13.045 0.008 1.00 1.27 C ATOM 811 O LYS A 49 -11.492 13.141 -0.741 1.00 1.27 O ATOM 812 CB LYS A 49 -8.253 12.499 -0.895 1.00 1.31 C ATOM 813 CG LYS A 49 -7.191 13.028 0.053 1.00 1.36 C ATOM 814 CD LYS A 49 -5.862 13.239 -0.657 1.00 1.44 C ATOM 815 CE LYS A 49 -5.213 11.918 -1.041 1.00 1.33 C ATOM 816 NZ LYS A 49 -4.220 12.088 -2.137 1.00 1.82 N ATOM 0 H LYS A 49 -10.597 11.097 -1.751 1.00 1.06 H new ATOM 0 HA LYS A 49 -9.189 11.572 0.795 1.00 1.18 H new ATOM 0 HB2 LYS A 49 -7.817 11.715 -1.514 1.00 1.31 H new ATOM 0 HB3 LYS A 49 -8.561 13.301 -1.566 1.00 1.31 H new ATOM 0 HG2 LYS A 49 -7.526 13.970 0.487 1.00 1.36 H new ATOM 0 HG3 LYS A 49 -7.057 12.328 0.877 1.00 1.36 H new ATOM 0 HD2 LYS A 49 -6.019 13.841 -1.552 1.00 1.44 H new ATOM 0 HD3 LYS A 49 -5.189 13.801 -0.009 1.00 1.44 H new ATOM 0 HE2 LYS A 49 -4.721 11.487 -0.169 1.00 1.33 H new ATOM 0 HE3 LYS A 49 -5.983 11.212 -1.354 1.00 1.33 H new ATOM 0 HZ1 LYS A 49 -3.799 11.166 -2.371 1.00 1.82 H new ATOM 0 HZ2 LYS A 49 -4.694 12.475 -2.978 1.00 1.82 H new ATOM 0 HZ3 LYS A 49 -3.472 12.742 -1.829 1.00 1.82 H new ATOM 830 N THR A 50 -10.301 13.871 1.022 1.00 1.36 N ATOM 831 CA THR A 50 -11.205 14.967 1.329 1.00 1.47 C ATOM 832 C THR A 50 -10.711 16.267 0.707 1.00 1.62 C ATOM 833 O THR A 50 -9.649 16.301 0.084 1.00 1.64 O ATOM 834 CB THR A 50 -11.333 15.169 2.849 1.00 1.47 C ATOM 835 OG1 THR A 50 -10.161 15.817 3.353 1.00 1.51 O ATOM 836 CG2 THR A 50 -11.536 13.838 3.561 1.00 1.34 C ATOM 0 H THR A 50 -9.499 13.800 1.648 1.00 1.36 H new ATOM 0 HA THR A 50 -12.179 14.707 0.913 1.00 1.47 H new ATOM 0 HB THR A 50 -12.205 15.795 3.040 1.00 1.47 H new ATOM 0 HG1 THR A 50 -10.381 16.295 4.180 1.00 1.51 H new ATOM 0 HG21 THR A 50 -11.623 14.009 4.634 1.00 1.34 H new ATOM 0 HG22 THR A 50 -12.446 13.364 3.194 1.00 1.34 H new ATOM 0 HG23 THR A 50 -10.684 13.187 3.366 1.00 1.34 H new ATOM 844 N ALA A 51 -11.474 17.339 0.896 1.00 1.74 N ATOM 845 CA ALA A 51 -11.089 18.640 0.368 1.00 1.90 C ATOM 846 C ALA A 51 -9.796 19.103 1.026 1.00 2.01 C ATOM 847 O ALA A 51 -9.014 19.851 0.438 1.00 2.29 O ATOM 848 CB ALA A 51 -12.200 19.656 0.594 1.00 1.99 C ATOM 0 H ALA A 51 -12.356 17.332 1.408 1.00 1.74 H new ATOM 0 HA ALA A 51 -10.924 18.551 -0.706 1.00 1.90 H new ATOM 0 HB1 ALA A 51 -11.896 20.623 0.193 1.00 1.99 H new ATOM 0 HB2 ALA A 51 -13.106 19.323 0.088 1.00 1.99 H new ATOM 0 HB3 ALA A 51 -12.395 19.751 1.662 1.00 1.99 H new ATOM 854 N ASP A 52 -9.584 18.641 2.255 1.00 1.82 N ATOM 855 CA ASP A 52 -8.391 18.989 3.016 1.00 1.90 C ATOM 856 C ASP A 52 -7.290 17.955 2.801 1.00 1.81 C ATOM 857 O ASP A 52 -6.379 17.824 3.618 1.00 1.82 O ATOM 858 CB ASP A 52 -8.723 19.093 4.505 1.00 1.92 C ATOM 859 CG ASP A 52 -8.179 20.361 5.133 1.00 2.03 C ATOM 860 OD1 ASP A 52 -8.838 21.414 5.010 1.00 1.97 O ATOM 861 OD2 ASP A 52 -7.093 20.301 5.747 1.00 2.45 O ATOM 0 H ASP A 52 -10.228 18.021 2.746 1.00 1.82 H new ATOM 0 HA ASP A 52 -8.033 19.956 2.662 1.00 1.90 H new ATOM 0 HB2 ASP A 52 -9.805 19.061 4.636 1.00 1.92 H new ATOM 0 HB3 ASP A 52 -8.313 18.228 5.027 1.00 1.92 H new ATOM 866 N GLY A 53 -7.376 17.225 1.691 1.00 1.73 N ATOM 867 CA GLY A 53 -6.379 16.219 1.383 1.00 1.66 C ATOM 868 C GLY A 53 -6.390 15.065 2.364 1.00 1.53 C ATOM 869 O GLY A 53 -5.467 14.250 2.376 1.00 1.55 O ATOM 0 H GLY A 53 -8.121 17.314 1.000 1.00 1.73 H new ATOM 0 HA2 GLY A 53 -6.553 15.837 0.377 1.00 1.66 H new ATOM 0 HA3 GLY A 53 -5.391 16.680 1.382 1.00 1.66 H new ATOM 873 N LYS A 54 -7.437 14.979 3.178 1.00 1.43 N ATOM 874 CA LYS A 54 -7.546 13.894 4.142 1.00 1.32 C ATOM 875 C LYS A 54 -7.846 12.587 3.420 1.00 1.19 C ATOM 876 O LYS A 54 -8.864 12.462 2.746 1.00 1.20 O ATOM 877 CB LYS A 54 -8.624 14.182 5.189 1.00 1.33 C ATOM 878 CG LYS A 54 -8.112 14.972 6.382 1.00 1.57 C ATOM 879 CD LYS A 54 -9.043 16.121 6.733 1.00 1.57 C ATOM 880 CE LYS A 54 -8.572 16.858 7.976 1.00 1.53 C ATOM 881 NZ LYS A 54 -9.711 17.322 8.814 1.00 1.92 N ATOM 0 H LYS A 54 -8.213 15.640 3.189 1.00 1.43 H new ATOM 0 HA LYS A 54 -6.593 13.807 4.663 1.00 1.32 H new ATOM 0 HB2 LYS A 54 -9.438 14.734 4.719 1.00 1.33 H new ATOM 0 HB3 LYS A 54 -9.041 13.238 5.540 1.00 1.33 H new ATOM 0 HG2 LYS A 54 -8.011 14.309 7.242 1.00 1.57 H new ATOM 0 HG3 LYS A 54 -7.118 15.362 6.161 1.00 1.57 H new ATOM 0 HD2 LYS A 54 -9.097 16.816 5.895 1.00 1.57 H new ATOM 0 HD3 LYS A 54 -10.051 15.738 6.895 1.00 1.57 H new ATOM 0 HE2 LYS A 54 -7.932 16.202 8.566 1.00 1.53 H new ATOM 0 HE3 LYS A 54 -7.966 17.715 7.682 1.00 1.53 H new ATOM 0 HZ1 LYS A 54 -9.346 17.819 9.651 1.00 1.92 H new ATOM 0 HZ2 LYS A 54 -10.309 17.968 8.260 1.00 1.92 H new ATOM 0 HZ3 LYS A 54 -10.275 16.503 9.117 1.00 1.92 H new ATOM 895 N VAL A 55 -6.963 11.610 3.575 1.00 1.09 N ATOM 896 CA VAL A 55 -7.154 10.317 2.937 1.00 0.99 C ATOM 897 C VAL A 55 -8.044 9.436 3.804 1.00 0.88 C ATOM 898 O VAL A 55 -7.695 9.119 4.942 1.00 0.90 O ATOM 899 CB VAL A 55 -5.815 9.597 2.690 1.00 0.98 C ATOM 900 CG1 VAL A 55 -5.993 8.461 1.693 1.00 0.93 C ATOM 901 CG2 VAL A 55 -4.760 10.581 2.203 1.00 1.14 C ATOM 0 H VAL A 55 -6.113 11.688 4.133 1.00 1.09 H new ATOM 0 HA VAL A 55 -7.628 10.496 1.972 1.00 0.99 H new ATOM 0 HB VAL A 55 -5.475 9.171 3.634 1.00 0.98 H new ATOM 0 HG11 VAL A 55 -5.036 7.965 1.532 1.00 0.93 H new ATOM 0 HG12 VAL A 55 -6.713 7.742 2.085 1.00 0.93 H new ATOM 0 HG13 VAL A 55 -6.358 8.861 0.747 1.00 0.93 H new ATOM 0 HG21 VAL A 55 -3.821 10.054 2.034 1.00 1.14 H new ATOM 0 HG22 VAL A 55 -5.092 11.039 1.271 1.00 1.14 H new ATOM 0 HG23 VAL A 55 -4.611 11.356 2.955 1.00 1.14 H new ATOM 911 N TYR A 56 -9.200 9.054 3.274 1.00 0.80 N ATOM 912 CA TYR A 56 -10.132 8.225 4.024 1.00 0.74 C ATOM 913 C TYR A 56 -10.616 7.031 3.207 1.00 0.63 C ATOM 914 O TYR A 56 -10.957 7.160 2.030 1.00 0.62 O ATOM 915 CB TYR A 56 -11.326 9.064 4.495 1.00 0.85 C ATOM 916 CG TYR A 56 -12.342 9.370 3.413 1.00 0.89 C ATOM 917 CD1 TYR A 56 -12.051 10.253 2.378 1.00 0.97 C ATOM 918 CD2 TYR A 56 -13.598 8.776 3.433 1.00 0.89 C ATOM 919 CE1 TYR A 56 -12.984 10.533 1.397 1.00 1.02 C ATOM 920 CE2 TYR A 56 -14.534 9.051 2.455 1.00 0.93 C ATOM 921 CZ TYR A 56 -14.223 9.930 1.440 1.00 0.98 C ATOM 922 OH TYR A 56 -15.152 10.207 0.465 1.00 1.03 O ATOM 0 H TYR A 56 -9.512 9.303 2.335 1.00 0.80 H new ATOM 0 HA TYR A 56 -9.600 7.835 4.892 1.00 0.74 H new ATOM 0 HB2 TYR A 56 -11.826 8.538 5.308 1.00 0.85 H new ATOM 0 HB3 TYR A 56 -10.955 10.004 4.904 1.00 0.85 H new ATOM 0 HD1 TYR A 56 -11.081 10.727 2.340 1.00 0.97 H new ATOM 0 HD2 TYR A 56 -13.847 8.087 4.227 1.00 0.89 H new ATOM 0 HE1 TYR A 56 -12.743 11.221 0.600 1.00 1.02 H new ATOM 0 HE2 TYR A 56 -15.505 8.579 2.486 1.00 0.93 H new ATOM 0 HH TYR A 56 -15.972 9.700 0.641 1.00 1.03 H new ATOM 932 N TYR A 57 -10.655 5.873 3.855 1.00 0.58 N ATOM 933 CA TYR A 57 -11.112 4.645 3.218 1.00 0.48 C ATOM 934 C TYR A 57 -12.485 4.270 3.758 1.00 0.45 C ATOM 935 O TYR A 57 -12.738 4.394 4.954 1.00 0.47 O ATOM 936 CB TYR A 57 -10.119 3.508 3.469 1.00 0.43 C ATOM 937 CG TYR A 57 -8.675 3.909 3.271 1.00 0.44 C ATOM 938 CD1 TYR A 57 -8.116 3.955 2.001 1.00 0.45 C ATOM 939 CD2 TYR A 57 -7.872 4.245 4.353 1.00 0.49 C ATOM 940 CE1 TYR A 57 -6.798 4.325 1.814 1.00 0.48 C ATOM 941 CE2 TYR A 57 -6.553 4.617 4.174 1.00 0.51 C ATOM 942 CZ TYR A 57 -6.021 4.655 2.903 1.00 0.49 C ATOM 943 OH TYR A 57 -4.708 5.024 2.720 1.00 0.54 O ATOM 0 H TYR A 57 -10.373 5.759 4.829 1.00 0.58 H new ATOM 0 HA TYR A 57 -11.180 4.810 2.143 1.00 0.48 H new ATOM 0 HB2 TYR A 57 -10.249 3.142 4.487 1.00 0.43 H new ATOM 0 HB3 TYR A 57 -10.352 2.679 2.800 1.00 0.43 H new ATOM 0 HD1 TYR A 57 -8.722 3.697 1.145 1.00 0.45 H new ATOM 0 HD2 TYR A 57 -8.285 4.215 5.351 1.00 0.49 H new ATOM 0 HE1 TYR A 57 -6.379 4.355 0.819 1.00 0.48 H new ATOM 0 HE2 TYR A 57 -5.942 4.877 5.026 1.00 0.51 H new ATOM 0 HH TYR A 57 -4.301 5.226 3.588 1.00 0.54 H new ATOM 953 N TYR A 58 -13.374 3.819 2.881 1.00 0.41 N ATOM 954 CA TYR A 58 -14.718 3.445 3.306 1.00 0.41 C ATOM 955 C TYR A 58 -15.230 2.217 2.556 1.00 0.35 C ATOM 956 O TYR A 58 -14.898 1.999 1.392 1.00 0.34 O ATOM 957 CB TYR A 58 -15.679 4.626 3.124 1.00 0.46 C ATOM 958 CG TYR A 58 -16.275 4.733 1.739 1.00 0.45 C ATOM 959 CD1 TYR A 58 -15.576 5.343 0.706 1.00 0.45 C ATOM 960 CD2 TYR A 58 -17.540 4.225 1.467 1.00 0.47 C ATOM 961 CE1 TYR A 58 -16.119 5.444 -0.561 1.00 0.46 C ATOM 962 CE2 TYR A 58 -18.091 4.322 0.206 1.00 0.48 C ATOM 963 CZ TYR A 58 -17.377 4.932 -0.806 1.00 0.47 C ATOM 964 OH TYR A 58 -17.922 5.032 -2.066 1.00 0.50 O ATOM 0 H TYR A 58 -13.193 3.704 1.884 1.00 0.41 H new ATOM 0 HA TYR A 58 -14.671 3.184 4.363 1.00 0.41 H new ATOM 0 HB2 TYR A 58 -16.488 4.537 3.849 1.00 0.46 H new ATOM 0 HB3 TYR A 58 -15.148 5.550 3.351 1.00 0.46 H new ATOM 0 HD1 TYR A 58 -14.592 5.745 0.896 1.00 0.45 H new ATOM 0 HD2 TYR A 58 -18.101 3.746 2.256 1.00 0.47 H new ATOM 0 HE1 TYR A 58 -15.562 5.921 -1.354 1.00 0.46 H new ATOM 0 HE2 TYR A 58 -19.076 3.923 0.012 1.00 0.48 H new ATOM 0 HH TYR A 58 -18.812 4.622 -2.071 1.00 0.50 H new ATOM 974 N ASN A 59 -16.048 1.424 3.242 1.00 0.34 N ATOM 975 CA ASN A 59 -16.624 0.216 2.663 1.00 0.32 C ATOM 976 C ASN A 59 -18.054 0.482 2.189 1.00 0.35 C ATOM 977 O ASN A 59 -18.946 0.718 3.002 1.00 0.41 O ATOM 978 CB ASN A 59 -16.616 -0.911 3.699 1.00 0.33 C ATOM 979 CG ASN A 59 -16.365 -2.273 3.084 1.00 0.33 C ATOM 980 OD1 ASN A 59 -17.167 -2.765 2.291 1.00 0.44 O ATOM 981 ND2 ASN A 59 -15.244 -2.889 3.445 1.00 0.46 N ATOM 0 H ASN A 59 -16.328 1.599 4.207 1.00 0.34 H new ATOM 0 HA ASN A 59 -16.023 -0.083 1.804 1.00 0.32 H new ATOM 0 HB2 ASN A 59 -15.848 -0.707 4.445 1.00 0.33 H new ATOM 0 HB3 ASN A 59 -17.572 -0.924 4.222 1.00 0.33 H new ATOM 0 HD21 ASN A 59 -15.020 -3.807 3.061 1.00 0.46 H new ATOM 0 HD22 ASN A 59 -14.607 -2.444 4.106 1.00 0.46 H new ATOM 988 N PRO A 60 -18.290 0.465 0.862 1.00 0.36 N ATOM 989 CA PRO A 60 -19.615 0.724 0.285 1.00 0.42 C ATOM 990 C PRO A 60 -20.611 -0.408 0.531 1.00 0.45 C ATOM 991 O PRO A 60 -21.775 -0.312 0.140 1.00 0.46 O ATOM 992 CB PRO A 60 -19.343 0.865 -1.222 1.00 0.47 C ATOM 993 CG PRO A 60 -17.859 0.947 -1.361 1.00 0.43 C ATOM 994 CD PRO A 60 -17.289 0.215 -0.183 1.00 0.36 C ATOM 0 HA PRO A 60 -20.071 1.604 0.739 1.00 0.42 H new ATOM 0 HB2 PRO A 60 -19.741 0.013 -1.773 1.00 0.47 H new ATOM 0 HB3 PRO A 60 -19.823 1.757 -1.624 1.00 0.47 H new ATOM 0 HG2 PRO A 60 -17.530 0.495 -2.297 1.00 0.43 H new ATOM 0 HG3 PRO A 60 -17.526 1.985 -1.373 1.00 0.43 H new ATOM 0 HD2 PRO A 60 -17.171 -0.850 -0.385 1.00 0.36 H new ATOM 0 HD3 PRO A 60 -16.307 0.597 0.096 1.00 0.36 H new ATOM 1002 N THR A 61 -20.157 -1.480 1.172 1.00 0.47 N ATOM 1003 CA THR A 61 -21.027 -2.618 1.453 1.00 0.53 C ATOM 1004 C THR A 61 -21.603 -2.545 2.867 1.00 0.58 C ATOM 1005 O THR A 61 -22.741 -2.951 3.104 1.00 0.64 O ATOM 1006 CB THR A 61 -20.286 -3.960 1.254 1.00 0.53 C ATOM 1007 OG1 THR A 61 -21.195 -4.952 0.761 1.00 0.96 O ATOM 1008 CG2 THR A 61 -19.656 -4.451 2.548 1.00 0.81 C ATOM 0 H THR A 61 -19.199 -1.585 1.505 1.00 0.47 H new ATOM 0 HA THR A 61 -21.851 -2.570 0.741 1.00 0.53 H new ATOM 0 HB THR A 61 -19.489 -3.792 0.530 1.00 0.53 H new ATOM 0 HG1 THR A 61 -20.718 -5.799 0.636 1.00 0.96 H new ATOM 0 HG21 THR A 61 -19.144 -5.396 2.368 1.00 0.81 H new ATOM 0 HG22 THR A 61 -18.939 -3.713 2.906 1.00 0.81 H new ATOM 0 HG23 THR A 61 -20.433 -4.596 3.299 1.00 0.81 H new ATOM 1016 N THR A 62 -20.813 -2.021 3.799 1.00 0.57 N ATOM 1017 CA THR A 62 -21.246 -1.888 5.184 1.00 0.65 C ATOM 1018 C THR A 62 -21.340 -0.420 5.588 1.00 0.65 C ATOM 1019 O THR A 62 -21.671 -0.098 6.730 1.00 0.72 O ATOM 1020 CB THR A 62 -20.288 -2.620 6.148 1.00 0.67 C ATOM 1021 OG1 THR A 62 -20.408 -2.088 7.473 1.00 0.66 O ATOM 1022 CG2 THR A 62 -18.850 -2.496 5.677 1.00 0.73 C ATOM 0 H THR A 62 -19.868 -1.681 3.619 1.00 0.57 H new ATOM 0 HA THR A 62 -22.233 -2.345 5.254 1.00 0.65 H new ATOM 0 HB THR A 62 -20.564 -3.674 6.159 1.00 0.67 H new ATOM 0 HG1 THR A 62 -21.252 -1.596 7.553 1.00 0.66 H new ATOM 0 HG21 THR A 62 -18.193 -3.019 6.372 1.00 0.73 H new ATOM 0 HG22 THR A 62 -18.753 -2.936 4.684 1.00 0.73 H new ATOM 0 HG23 THR A 62 -18.570 -1.443 5.636 1.00 0.73 H new ATOM 1030 N ARG A 63 -21.032 0.469 4.646 1.00 0.58 N ATOM 1031 CA ARG A 63 -21.062 1.903 4.912 1.00 0.59 C ATOM 1032 C ARG A 63 -20.154 2.217 6.096 1.00 0.60 C ATOM 1033 O ARG A 63 -20.537 2.933 7.023 1.00 0.62 O ATOM 1034 CB ARG A 63 -22.493 2.370 5.198 1.00 0.67 C ATOM 1035 CG ARG A 63 -23.280 2.715 3.944 1.00 0.80 C ATOM 1036 CD ARG A 63 -23.352 4.218 3.727 1.00 1.42 C ATOM 1037 NE ARG A 63 -24.387 4.584 2.762 1.00 2.00 N ATOM 1038 CZ ARG A 63 -24.999 5.765 2.748 1.00 2.29 C ATOM 1039 NH1 ARG A 63 -24.684 6.691 3.644 1.00 2.24 N ATOM 1040 NH2 ARG A 63 -25.928 6.021 1.836 1.00 3.10 N ATOM 0 H ARG A 63 -20.760 0.221 3.695 1.00 0.58 H new ATOM 0 HA ARG A 63 -20.703 2.436 4.031 1.00 0.59 H new ATOM 0 HB2 ARG A 63 -23.020 1.588 5.744 1.00 0.67 H new ATOM 0 HB3 ARG A 63 -22.458 3.244 5.848 1.00 0.67 H new ATOM 0 HG2 ARG A 63 -22.813 2.243 3.079 1.00 0.80 H new ATOM 0 HG3 ARG A 63 -24.288 2.309 4.023 1.00 0.80 H new ATOM 0 HD2 ARG A 63 -23.552 4.712 4.678 1.00 1.42 H new ATOM 0 HD3 ARG A 63 -22.386 4.580 3.377 1.00 1.42 H new ATOM 0 HE ARG A 63 -24.655 3.895 2.060 1.00 2.00 H new ATOM 0 HH11 ARG A 63 -23.970 6.499 4.347 1.00 2.24 H new ATOM 0 HH12 ARG A 63 -25.155 7.595 3.630 1.00 2.24 H new ATOM 0 HH21 ARG A 63 -26.173 5.312 1.145 1.00 3.10 H new ATOM 0 HH22 ARG A 63 -26.397 6.927 1.826 1.00 3.10 H new ATOM 1054 N GLU A 64 -18.950 1.660 6.051 1.00 0.60 N ATOM 1055 CA GLU A 64 -17.969 1.854 7.112 1.00 0.62 C ATOM 1056 C GLU A 64 -16.965 2.935 6.739 1.00 0.56 C ATOM 1057 O GLU A 64 -16.669 3.140 5.563 1.00 0.62 O ATOM 1058 CB GLU A 64 -17.238 0.542 7.406 1.00 0.59 C ATOM 1059 CG GLU A 64 -17.866 -0.288 8.518 1.00 0.79 C ATOM 1060 CD GLU A 64 -18.831 0.502 9.383 1.00 1.62 C ATOM 1061 OE1 GLU A 64 -18.360 1.302 10.220 1.00 1.85 O ATOM 1062 OE2 GLU A 64 -20.056 0.322 9.224 1.00 2.43 O ATOM 0 H GLU A 64 -18.628 1.067 5.286 1.00 0.60 H new ATOM 0 HA GLU A 64 -18.502 2.175 8.007 1.00 0.62 H new ATOM 0 HB2 GLU A 64 -17.207 -0.056 6.495 1.00 0.59 H new ATOM 0 HB3 GLU A 64 -16.206 0.767 7.675 1.00 0.59 H new ATOM 0 HG2 GLU A 64 -18.393 -1.134 8.077 1.00 0.79 H new ATOM 0 HG3 GLU A 64 -17.076 -0.697 9.147 1.00 0.79 H new ATOM 1069 N THR A 65 -16.450 3.631 7.746 1.00 0.68 N ATOM 1070 CA THR A 65 -15.487 4.700 7.517 1.00 0.64 C ATOM 1071 C THR A 65 -14.250 4.546 8.399 1.00 0.63 C ATOM 1072 O THR A 65 -14.347 4.508 9.625 1.00 0.69 O ATOM 1073 CB THR A 65 -16.115 6.083 7.773 1.00 0.77 C ATOM 1074 OG1 THR A 65 -17.065 6.001 8.842 1.00 0.91 O ATOM 1075 CG2 THR A 65 -16.801 6.605 6.519 1.00 0.67 C ATOM 0 H THR A 65 -16.683 3.474 8.727 1.00 0.68 H new ATOM 0 HA THR A 65 -15.187 4.627 6.472 1.00 0.64 H new ATOM 0 HB THR A 65 -15.318 6.774 8.048 1.00 0.77 H new ATOM 0 HG1 THR A 65 -17.458 6.885 8.999 1.00 0.91 H new ATOM 0 HG21 THR A 65 -17.237 7.583 6.723 1.00 0.67 H new ATOM 0 HG22 THR A 65 -16.070 6.694 5.715 1.00 0.67 H new ATOM 0 HG23 THR A 65 -17.587 5.912 6.219 1.00 0.67 H new ATOM 1083 N SER A 66 -13.089 4.467 7.757 1.00 0.55 N ATOM 1084 CA SER A 66 -11.819 4.328 8.463 1.00 0.55 C ATOM 1085 C SER A 66 -10.813 5.356 7.951 1.00 0.56 C ATOM 1086 O SER A 66 -10.774 5.655 6.758 1.00 0.56 O ATOM 1087 CB SER A 66 -11.262 2.914 8.285 1.00 0.48 C ATOM 1088 OG SER A 66 -10.633 2.462 9.472 1.00 1.09 O ATOM 0 H SER A 66 -13.001 4.497 6.741 1.00 0.55 H new ATOM 0 HA SER A 66 -11.993 4.505 9.525 1.00 0.55 H new ATOM 0 HB2 SER A 66 -12.069 2.233 8.015 1.00 0.48 H new ATOM 0 HB3 SER A 66 -10.546 2.902 7.463 1.00 0.48 H new ATOM 0 HG SER A 66 -10.287 1.556 9.334 1.00 1.09 H new ATOM 1094 N TRP A 67 -10.012 5.903 8.859 1.00 0.63 N ATOM 1095 CA TRP A 67 -9.018 6.908 8.492 1.00 0.68 C ATOM 1096 C TRP A 67 -7.692 6.269 8.085 1.00 0.62 C ATOM 1097 O TRP A 67 -6.715 6.971 7.822 1.00 0.68 O ATOM 1098 CB TRP A 67 -8.787 7.876 9.654 1.00 0.77 C ATOM 1099 CG TRP A 67 -9.888 8.878 9.828 1.00 0.90 C ATOM 1100 CD1 TRP A 67 -10.860 8.866 10.786 1.00 0.97 C ATOM 1101 CD2 TRP A 67 -10.129 10.042 9.026 1.00 1.00 C ATOM 1102 NE1 TRP A 67 -11.692 9.949 10.629 1.00 1.09 N ATOM 1103 CE2 TRP A 67 -11.264 10.686 9.556 1.00 1.11 C ATOM 1104 CE3 TRP A 67 -9.496 10.602 7.911 1.00 1.06 C ATOM 1105 CZ2 TRP A 67 -11.778 11.859 9.010 1.00 1.23 C ATOM 1106 CZ3 TRP A 67 -10.009 11.767 7.371 1.00 1.21 C ATOM 1107 CH2 TRP A 67 -11.138 12.385 7.921 1.00 1.28 C ATOM 0 H TRP A 67 -10.030 5.669 9.852 1.00 0.63 H new ATOM 0 HA TRP A 67 -9.409 7.455 7.634 1.00 0.68 H new ATOM 0 HB2 TRP A 67 -8.678 7.305 10.576 1.00 0.77 H new ATOM 0 HB3 TRP A 67 -7.848 8.405 9.494 1.00 0.77 H new ATOM 0 HD1 TRP A 67 -10.961 8.115 11.555 1.00 0.97 H new ATOM 0 HE1 TRP A 67 -12.497 10.168 11.216 1.00 1.09 H new ATOM 0 HE3 TRP A 67 -8.623 10.133 7.480 1.00 1.06 H new ATOM 0 HZ2 TRP A 67 -12.650 12.337 9.431 1.00 1.23 H new ATOM 0 HZ3 TRP A 67 -9.530 12.208 6.509 1.00 1.21 H new ATOM 0 HH2 TRP A 67 -11.512 13.296 7.477 1.00 1.28 H new ATOM 1118 N THR A 68 -7.654 4.939 8.035 1.00 0.54 N ATOM 1119 CA THR A 68 -6.431 4.234 7.660 1.00 0.50 C ATOM 1120 C THR A 68 -6.709 2.794 7.240 1.00 0.45 C ATOM 1121 O THR A 68 -7.624 2.151 7.754 1.00 0.44 O ATOM 1122 CB THR A 68 -5.413 4.226 8.817 1.00 0.50 C ATOM 1123 OG1 THR A 68 -6.016 4.750 10.006 1.00 1.17 O ATOM 1124 CG2 THR A 68 -4.183 5.047 8.461 1.00 1.42 C ATOM 0 H THR A 68 -8.447 4.334 8.247 1.00 0.54 H new ATOM 0 HA THR A 68 -6.014 4.775 6.810 1.00 0.50 H new ATOM 0 HB THR A 68 -5.104 3.195 8.992 1.00 0.50 H new ATOM 0 HG1 THR A 68 -5.362 4.740 10.736 1.00 1.17 H new ATOM 0 HG21 THR A 68 -3.479 5.027 9.293 1.00 1.42 H new ATOM 0 HG22 THR A 68 -3.709 4.627 7.574 1.00 1.42 H new ATOM 0 HG23 THR A 68 -4.478 6.077 8.261 1.00 1.42 H new ATOM 1132 N ILE A 69 -5.904 2.298 6.299 1.00 0.43 N ATOM 1133 CA ILE A 69 -6.043 0.936 5.797 1.00 0.39 C ATOM 1134 C ILE A 69 -6.083 -0.082 6.935 1.00 0.35 C ATOM 1135 O ILE A 69 -5.085 -0.293 7.624 1.00 0.35 O ATOM 1136 CB ILE A 69 -4.879 0.574 4.856 1.00 0.44 C ATOM 1137 CG1 ILE A 69 -4.869 1.503 3.640 1.00 0.57 C ATOM 1138 CG2 ILE A 69 -4.951 -0.888 4.437 1.00 0.38 C ATOM 1139 CD1 ILE A 69 -5.546 0.938 2.419 1.00 0.62 C ATOM 0 H ILE A 69 -5.145 2.826 5.869 1.00 0.43 H new ATOM 0 HA ILE A 69 -6.985 0.899 5.251 1.00 0.39 H new ATOM 0 HB ILE A 69 -3.942 0.713 5.396 1.00 0.44 H new ATOM 0 HG12 ILE A 69 -5.357 2.440 3.910 1.00 0.57 H new ATOM 0 HG13 ILE A 69 -3.836 1.742 3.389 1.00 0.57 H new ATOM 0 HG21 ILE A 69 -4.118 -1.118 3.773 1.00 0.38 H new ATOM 0 HG22 ILE A 69 -4.896 -1.523 5.321 1.00 0.38 H new ATOM 0 HG23 ILE A 69 -5.891 -1.071 3.917 1.00 0.38 H new ATOM 0 HD11 ILE A 69 -5.492 1.662 1.606 1.00 0.62 H new ATOM 0 HD12 ILE A 69 -5.046 0.017 2.119 1.00 0.62 H new ATOM 0 HD13 ILE A 69 -6.590 0.726 2.648 1.00 0.62 H new ATOM 1151 N PRO A 70 -7.238 -0.738 7.136 1.00 0.36 N ATOM 1152 CA PRO A 70 -7.396 -1.751 8.183 1.00 0.37 C ATOM 1153 C PRO A 70 -6.307 -2.818 8.103 1.00 0.38 C ATOM 1154 O PRO A 70 -5.910 -3.222 7.011 1.00 0.41 O ATOM 1155 CB PRO A 70 -8.764 -2.371 7.888 1.00 0.37 C ATOM 1156 CG PRO A 70 -9.503 -1.346 7.097 1.00 0.36 C ATOM 1157 CD PRO A 70 -8.467 -0.551 6.347 1.00 0.42 C ATOM 0 HA PRO A 70 -7.320 -1.321 9.182 1.00 0.37 H new ATOM 0 HB2 PRO A 70 -8.661 -3.300 7.328 1.00 0.37 H new ATOM 0 HB3 PRO A 70 -9.293 -2.612 8.810 1.00 0.37 H new ATOM 0 HG2 PRO A 70 -10.202 -1.819 6.407 1.00 0.36 H new ATOM 0 HG3 PRO A 70 -10.088 -0.700 7.751 1.00 0.36 H new ATOM 0 HD2 PRO A 70 -8.346 -0.915 5.327 1.00 0.42 H new ATOM 0 HD3 PRO A 70 -8.742 0.501 6.280 1.00 0.42 H new ATOM 1165 N ALA A 71 -5.820 -3.266 9.255 1.00 0.48 N ATOM 1166 CA ALA A 71 -4.772 -4.280 9.295 1.00 0.53 C ATOM 1167 C ALA A 71 -5.261 -5.609 8.729 1.00 0.50 C ATOM 1168 O ALA A 71 -6.255 -6.167 9.196 1.00 0.50 O ATOM 1169 CB ALA A 71 -4.274 -4.465 10.722 1.00 0.65 C ATOM 0 H ALA A 71 -6.133 -2.944 10.171 1.00 0.48 H new ATOM 0 HA ALA A 71 -3.947 -3.935 8.671 1.00 0.53 H new ATOM 0 HB1 ALA A 71 -3.492 -5.224 10.739 1.00 0.65 H new ATOM 0 HB2 ALA A 71 -3.872 -3.522 11.092 1.00 0.65 H new ATOM 0 HB3 ALA A 71 -5.101 -4.781 11.358 1.00 0.65 H new ATOM 1175 N PHE A 72 -4.553 -6.112 7.721 1.00 0.50 N ATOM 1176 CA PHE A 72 -4.908 -7.377 7.090 1.00 0.52 C ATOM 1177 C PHE A 72 -3.810 -8.415 7.307 1.00 0.61 C ATOM 1178 O PHE A 72 -2.801 -8.424 6.602 1.00 0.64 O ATOM 1179 CB PHE A 72 -5.151 -7.175 5.591 1.00 0.49 C ATOM 1180 CG PHE A 72 -6.092 -6.044 5.281 1.00 0.40 C ATOM 1181 CD1 PHE A 72 -7.342 -5.977 5.879 1.00 0.37 C ATOM 1182 CD2 PHE A 72 -5.727 -5.046 4.392 1.00 0.40 C ATOM 1183 CE1 PHE A 72 -8.207 -4.938 5.596 1.00 0.33 C ATOM 1184 CE2 PHE A 72 -6.588 -4.004 4.105 1.00 0.38 C ATOM 1185 CZ PHE A 72 -7.829 -3.950 4.708 1.00 0.34 C ATOM 0 H PHE A 72 -3.729 -5.661 7.324 1.00 0.50 H new ATOM 0 HA PHE A 72 -5.826 -7.742 7.550 1.00 0.52 H new ATOM 0 HB2 PHE A 72 -4.197 -6.988 5.099 1.00 0.49 H new ATOM 0 HB3 PHE A 72 -5.552 -8.096 5.169 1.00 0.49 H new ATOM 0 HD1 PHE A 72 -7.642 -6.747 6.574 1.00 0.37 H new ATOM 0 HD2 PHE A 72 -4.758 -5.083 3.917 1.00 0.40 H new ATOM 0 HE1 PHE A 72 -9.177 -4.898 6.068 1.00 0.33 H new ATOM 0 HE2 PHE A 72 -6.291 -3.233 3.410 1.00 0.38 H new ATOM 0 HZ PHE A 72 -8.503 -3.136 4.486 1.00 0.34 H new ATOM 1195 N GLU A 73 -4.014 -9.282 8.295 1.00 0.68 N ATOM 1196 CA GLU A 73 -3.044 -10.324 8.617 1.00 0.78 C ATOM 1197 C GLU A 73 -2.830 -11.263 7.435 1.00 0.93 C ATOM 1198 O GLU A 73 -3.604 -11.259 6.477 1.00 1.03 O ATOM 1199 CB GLU A 73 -3.506 -11.121 9.838 1.00 0.62 C ATOM 1200 CG GLU A 73 -3.794 -10.257 11.056 1.00 1.34 C ATOM 1201 CD GLU A 73 -5.277 -10.011 11.261 1.00 2.08 C ATOM 1202 OE1 GLU A 73 -6.058 -10.260 10.319 1.00 2.81 O ATOM 1203 OE2 GLU A 73 -5.656 -9.570 12.366 1.00 2.45 O ATOM 0 H GLU A 73 -4.844 -9.283 8.888 1.00 0.68 H new ATOM 0 HA GLU A 73 -2.095 -9.838 8.844 1.00 0.78 H new ATOM 0 HB2 GLU A 73 -4.405 -11.679 9.578 1.00 0.62 H new ATOM 0 HB3 GLU A 73 -2.740 -11.853 10.095 1.00 0.62 H new ATOM 0 HG2 GLU A 73 -3.384 -10.739 11.943 1.00 1.34 H new ATOM 0 HG3 GLU A 73 -3.283 -9.301 10.947 1.00 1.34 H new ATOM 1210 N LYS A 74 -1.772 -12.066 7.512 1.00 1.28 N ATOM 1211 CA LYS A 74 -1.445 -13.014 6.457 1.00 1.61 C ATOM 1212 C LYS A 74 -2.609 -13.963 6.192 1.00 1.73 C ATOM 1213 O LYS A 74 -2.866 -14.877 6.975 1.00 2.07 O ATOM 1214 CB LYS A 74 -0.197 -13.811 6.837 1.00 2.16 C ATOM 1215 CG LYS A 74 0.840 -12.996 7.590 1.00 3.12 C ATOM 1216 CD LYS A 74 2.156 -13.742 7.687 1.00 3.46 C ATOM 1217 CE LYS A 74 3.291 -12.957 7.051 1.00 3.75 C ATOM 1218 NZ LYS A 74 4.624 -13.444 7.503 1.00 4.47 N ATOM 0 H LYS A 74 -1.125 -12.077 8.300 1.00 1.28 H new ATOM 0 HA LYS A 74 -1.249 -12.452 5.544 1.00 1.61 H new ATOM 0 HB2 LYS A 74 -0.493 -14.662 7.450 1.00 2.16 H new ATOM 0 HB3 LYS A 74 0.257 -14.213 5.931 1.00 2.16 H new ATOM 0 HG2 LYS A 74 0.995 -12.043 7.084 1.00 3.12 H new ATOM 0 HG3 LYS A 74 0.472 -12.770 8.591 1.00 3.12 H new ATOM 0 HD2 LYS A 74 2.389 -13.936 8.734 1.00 3.46 H new ATOM 0 HD3 LYS A 74 2.063 -14.711 7.196 1.00 3.46 H new ATOM 0 HE2 LYS A 74 3.224 -13.037 5.966 1.00 3.75 H new ATOM 0 HE3 LYS A 74 3.187 -11.901 7.300 1.00 3.75 H new ATOM 0 HZ1 LYS A 74 5.372 -12.883 7.047 1.00 4.47 H new ATOM 0 HZ2 LYS A 74 4.698 -13.345 8.536 1.00 4.47 H new ATOM 0 HZ3 LYS A 74 4.735 -14.445 7.243 1.00 4.47 H new ATOM 1232 N LYS A 75 -3.308 -13.741 5.084 1.00 2.05 N ATOM 1233 CA LYS A 75 -4.444 -14.578 4.715 1.00 2.61 C ATOM 1234 C LYS A 75 -3.993 -16.003 4.412 1.00 3.03 C ATOM 1235 O LYS A 75 -4.805 -16.933 4.601 1.00 3.28 O ATOM 1236 CB LYS A 75 -5.171 -13.990 3.503 1.00 3.44 C ATOM 1237 CG LYS A 75 -4.350 -14.022 2.223 1.00 3.82 C ATOM 1238 CD LYS A 75 -4.542 -12.755 1.407 1.00 4.46 C ATOM 1239 CE LYS A 75 -4.281 -12.999 -0.070 1.00 5.61 C ATOM 1240 NZ LYS A 75 -3.660 -11.817 -0.728 1.00 6.24 N ATOM 1241 OXT LYS A 75 -2.831 -16.178 3.989 1.00 3.66 O ATOM 0 H LYS A 75 -3.108 -12.988 4.426 1.00 2.05 H new ATOM 0 HA LYS A 75 -5.131 -14.605 5.560 1.00 2.61 H new ATOM 0 HB2 LYS A 75 -6.098 -14.541 3.344 1.00 3.44 H new ATOM 0 HB3 LYS A 75 -5.447 -12.958 3.721 1.00 3.44 H new ATOM 0 HG2 LYS A 75 -3.295 -14.141 2.469 1.00 3.82 H new ATOM 0 HG3 LYS A 75 -4.638 -14.888 1.626 1.00 3.82 H new ATOM 0 HD2 LYS A 75 -5.558 -12.385 1.542 1.00 4.46 H new ATOM 0 HD3 LYS A 75 -3.869 -11.980 1.773 1.00 4.46 H new ATOM 0 HE2 LYS A 75 -3.627 -13.863 -0.185 1.00 5.61 H new ATOM 0 HE3 LYS A 75 -5.219 -13.241 -0.569 1.00 5.61 H new ATOM 0 HZ1 LYS A 75 -3.498 -12.025 -1.734 1.00 6.24 H new ATOM 0 HZ2 LYS A 75 -4.295 -10.998 -0.641 1.00 6.24 H new ATOM 0 HZ3 LYS A 75 -2.752 -11.601 -0.269 1.00 6.24 H new TER 1255 LYS A 75