USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 384 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 5 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 8 GLN : amide:sc= -3.21! C(o=-3.2!,f=-7.9!) USER MOD Single : A 1 MET CE :methyl 172:sc= -0.3 (180deg=-0.586) USER MOD Single : A 1 MET N :NH3+ -165:sc= -2.89! (180deg=-3.26!) USER MOD Single : A 22 THR OG1 : rot 8:sc= 0.428 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 71:sc= 1.16 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -162:sc= -0.0343 (180deg=-0.334) USER MOD Single : A 43 MET CE :methyl -159:sc= -1.12 (180deg=-3.8!) USER MOD Single : A 44 SER OG : rot 4:sc= 0.359 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.731 11.471 9.370 1.00 0.00 N ATOM 2 CA MET A 1 10.801 10.003 9.614 1.00 0.00 C ATOM 3 C MET A 1 11.145 9.758 11.076 1.00 0.00 C ATOM 4 O MET A 1 11.247 8.615 11.520 1.00 0.00 O ATOM 5 CB MET A 1 11.879 9.395 8.715 1.00 0.00 C ATOM 6 CG MET A 1 11.538 9.668 7.251 1.00 0.00 C ATOM 7 SD MET A 1 9.998 8.812 6.817 1.00 0.00 S ATOM 8 CE MET A 1 8.922 10.268 6.721 1.00 0.00 C ATOM 0 H1 MET A 1 10.256 11.650 8.462 1.00 0.00 H new ATOM 0 H2 MET A 1 10.194 11.925 10.136 1.00 0.00 H new ATOM 0 H3 MET A 1 11.693 11.864 9.341 1.00 0.00 H new ATOM 0 HA MET A 1 9.841 9.539 9.387 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.852 9.821 8.958 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.949 8.321 8.889 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.429 10.740 7.086 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.349 9.327 6.608 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.949 9.976 6.325 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.795 10.693 7.717 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.373 11.011 6.064 1.00 0.00 H new ATOM 20 N GLY A 2 11.324 10.843 11.817 1.00 0.00 N ATOM 21 CA GLY A 2 11.659 10.747 13.230 1.00 0.00 C ATOM 22 C GLY A 2 10.416 10.495 14.074 1.00 0.00 C ATOM 23 O GLY A 2 10.285 11.032 15.174 1.00 0.00 O ATOM 0 H GLY A 2 11.243 11.797 11.464 1.00 0.00 H new ATOM 0 HA2 GLY A 2 12.375 9.940 13.383 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.142 11.668 13.555 1.00 0.00 H new ATOM 27 N GLY A 3 9.499 9.674 13.555 1.00 0.00 N ATOM 28 CA GLY A 3 8.266 9.361 14.274 1.00 0.00 C ATOM 29 C GLY A 3 7.077 9.339 13.327 1.00 0.00 C ATOM 30 O GLY A 3 5.935 9.158 13.752 1.00 0.00 O ATOM 0 H GLY A 3 9.588 9.218 12.647 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.363 8.393 14.766 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.099 10.101 15.057 1.00 0.00 H new ATOM 34 N ILE A 4 7.348 9.531 12.041 1.00 0.00 N ATOM 35 CA ILE A 4 6.294 9.539 11.036 1.00 0.00 C ATOM 36 C ILE A 4 6.138 8.164 10.405 1.00 0.00 C ATOM 37 O ILE A 4 6.994 7.708 9.647 1.00 0.00 O ATOM 38 CB ILE A 4 6.624 10.561 9.945 1.00 0.00 C ATOM 39 CG1 ILE A 4 6.587 11.975 10.539 1.00 0.00 C ATOM 40 CG2 ILE A 4 5.597 10.462 8.821 1.00 0.00 C ATOM 41 CD1 ILE A 4 7.760 12.183 11.502 1.00 0.00 C ATOM 0 H ILE A 4 8.286 9.683 11.671 1.00 0.00 H new ATOM 0 HA ILE A 4 5.358 9.810 11.525 1.00 0.00 H new ATOM 0 HB ILE A 4 7.619 10.355 9.549 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.631 12.713 9.738 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.645 12.130 11.065 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.834 11.191 8.046 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.619 9.459 8.395 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.602 10.666 9.218 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.718 13.191 11.914 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.698 11.457 12.313 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.699 12.049 10.966 1.00 0.00 H new ATOM 53 N SER A 5 5.018 7.528 10.707 1.00 0.00 N ATOM 54 CA SER A 5 4.708 6.217 10.159 1.00 0.00 C ATOM 55 C SER A 5 3.982 6.380 8.830 1.00 0.00 C ATOM 56 O SER A 5 4.321 7.247 8.024 1.00 0.00 O ATOM 57 CB SER A 5 3.804 5.454 11.119 1.00 0.00 C ATOM 58 OG SER A 5 4.346 5.519 12.431 1.00 0.00 O ATOM 0 H SER A 5 4.304 7.901 11.333 1.00 0.00 H new ATOM 0 HA SER A 5 5.637 5.666 10.013 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.801 5.880 11.107 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.713 4.415 10.802 1.00 0.00 H new ATOM 0 HG SER A 5 3.764 5.030 13.050 1.00 0.00 H new ATOM 64 N ILE A 6 2.970 5.542 8.619 1.00 0.00 N ATOM 65 CA ILE A 6 2.173 5.583 7.416 1.00 0.00 C ATOM 66 C ILE A 6 0.966 6.505 7.608 1.00 0.00 C ATOM 67 O ILE A 6 0.567 7.222 6.699 1.00 0.00 O ATOM 68 CB ILE A 6 1.707 4.171 7.084 1.00 0.00 C ATOM 69 CG1 ILE A 6 2.914 3.284 6.708 1.00 0.00 C ATOM 70 CG2 ILE A 6 0.699 4.227 5.941 1.00 0.00 C ATOM 71 CD1 ILE A 6 3.667 3.833 5.483 1.00 0.00 C ATOM 0 H ILE A 6 2.687 4.820 9.282 1.00 0.00 H new ATOM 0 HA ILE A 6 2.774 5.974 6.595 1.00 0.00 H new ATOM 0 HB ILE A 6 1.226 3.732 7.958 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.596 3.220 7.556 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.570 2.271 6.499 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.364 3.218 5.702 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.157 4.832 6.240 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.168 4.671 5.063 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.509 3.181 5.251 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.992 3.872 4.628 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.034 4.836 5.701 1.00 0.00 H new ATOM 83 N TRP A 7 0.378 6.479 8.791 1.00 0.00 N ATOM 84 CA TRP A 7 -0.770 7.330 9.061 1.00 0.00 C ATOM 85 C TRP A 7 -0.322 8.769 9.239 1.00 0.00 C ATOM 86 O TRP A 7 -0.978 9.695 8.784 1.00 0.00 O ATOM 87 CB TRP A 7 -1.499 6.866 10.319 1.00 0.00 C ATOM 88 CG TRP A 7 -2.220 5.601 10.026 1.00 0.00 C ATOM 89 CD1 TRP A 7 -1.740 4.367 10.270 1.00 0.00 C ATOM 90 CD2 TRP A 7 -3.531 5.429 9.427 1.00 0.00 C ATOM 91 NE1 TRP A 7 -2.686 3.436 9.872 1.00 0.00 N ATOM 92 CE2 TRP A 7 -3.810 4.047 9.341 1.00 0.00 C ATOM 93 CE3 TRP A 7 -4.497 6.337 8.958 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -5.011 3.581 8.803 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -5.703 5.873 8.418 1.00 0.00 C ATOM 96 CH2 TRP A 7 -5.959 4.500 8.340 1.00 0.00 C ATOM 0 H TRP A 7 0.670 5.888 9.570 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.451 7.264 8.213 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.788 6.714 11.131 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.201 7.631 10.650 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.777 4.140 10.704 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.569 2.426 9.959 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.308 7.399 9.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.207 2.520 8.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.439 6.578 8.060 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.890 4.149 7.921 1.00 0.00 H new ATOM 107 N GLN A 8 0.810 8.955 9.895 1.00 0.00 N ATOM 108 CA GLN A 8 1.314 10.293 10.120 1.00 0.00 C ATOM 109 C GLN A 8 1.653 10.939 8.788 1.00 0.00 C ATOM 110 O GLN A 8 1.411 12.125 8.588 1.00 0.00 O ATOM 111 CB GLN A 8 2.559 10.228 11.014 1.00 0.00 C ATOM 112 CG GLN A 8 2.151 10.043 12.481 1.00 0.00 C ATOM 113 CD GLN A 8 1.540 8.660 12.674 1.00 0.00 C ATOM 114 OE1 GLN A 8 0.413 8.413 12.241 1.00 0.00 O ATOM 115 NE2 GLN A 8 2.223 7.737 13.293 1.00 0.00 N ATOM 0 H GLN A 8 1.389 8.206 10.276 1.00 0.00 H new ATOM 0 HA GLN A 8 0.553 10.893 10.619 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.198 9.403 10.700 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.142 11.142 10.904 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.020 10.161 13.128 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.434 10.811 12.769 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.155 7.946 13.650 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.825 6.807 13.420 1.00 0.00 H new ATOM 124 N LEU A 9 2.207 10.154 7.877 1.00 0.00 N ATOM 125 CA LEU A 9 2.568 10.663 6.561 1.00 0.00 C ATOM 126 C LEU A 9 1.327 10.896 5.697 1.00 0.00 C ATOM 127 O LEU A 9 1.280 11.838 4.911 1.00 0.00 O ATOM 128 CB LEU A 9 3.602 9.741 5.882 1.00 0.00 C ATOM 129 CG LEU A 9 2.917 8.687 4.996 1.00 0.00 C ATOM 130 CD1 LEU A 9 2.473 9.280 3.633 1.00 0.00 C ATOM 131 CD2 LEU A 9 3.878 7.521 4.751 1.00 0.00 C ATOM 0 H LEU A 9 2.416 9.166 8.023 1.00 0.00 H new ATOM 0 HA LEU A 9 3.044 11.636 6.685 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.284 10.339 5.277 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.203 9.244 6.643 1.00 0.00 H new ATOM 0 HG LEU A 9 2.026 8.341 5.520 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.994 8.503 3.037 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.768 10.094 3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.345 9.660 3.100 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.392 6.774 4.123 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.775 7.887 4.251 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.153 7.070 5.704 1.00 0.00 H new ATOM 143 N LEU A 10 0.352 10.008 5.807 1.00 0.00 N ATOM 144 CA LEU A 10 -0.855 10.106 4.992 1.00 0.00 C ATOM 145 C LEU A 10 -1.629 11.377 5.303 1.00 0.00 C ATOM 146 O LEU A 10 -2.038 12.103 4.400 1.00 0.00 O ATOM 147 CB LEU A 10 -1.742 8.883 5.297 1.00 0.00 C ATOM 148 CG LEU A 10 -1.311 7.672 4.449 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.841 6.377 5.082 1.00 0.00 C ATOM 150 CD2 LEU A 10 -1.894 7.794 3.039 1.00 0.00 C ATOM 0 H LEU A 10 0.369 9.215 6.448 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.573 10.133 3.940 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.675 8.634 6.356 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.785 9.124 5.092 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.222 7.647 4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.533 5.524 4.478 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.438 6.273 6.089 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.929 6.414 5.129 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.586 6.935 2.443 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.982 7.825 3.097 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.529 8.709 2.572 1.00 0.00 H new ATOM 162 N ILE A 11 -1.815 11.652 6.568 1.00 0.00 N ATOM 163 CA ILE A 11 -2.525 12.849 6.953 1.00 0.00 C ATOM 164 C ILE A 11 -1.675 14.046 6.576 1.00 0.00 C ATOM 165 O ILE A 11 -2.180 15.028 6.045 1.00 0.00 O ATOM 166 CB ILE A 11 -2.846 12.852 8.464 1.00 0.00 C ATOM 167 CG1 ILE A 11 -4.054 11.932 8.752 1.00 0.00 C ATOM 168 CG2 ILE A 11 -3.175 14.278 8.933 1.00 0.00 C ATOM 169 CD1 ILE A 11 -3.585 10.484 8.843 1.00 0.00 C ATOM 0 H ILE A 11 -1.490 11.073 7.342 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.480 12.891 6.430 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.973 12.485 9.003 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.535 12.228 9.684 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.798 12.035 7.962 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.400 14.268 10.000 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.320 14.928 8.749 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.039 14.651 8.384 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.439 9.837 9.046 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.124 10.191 7.900 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.857 10.387 9.648 1.00 0.00 H new ATOM 181 N ILE A 12 -0.385 13.952 6.871 1.00 0.00 N ATOM 182 CA ILE A 12 0.528 15.032 6.577 1.00 0.00 C ATOM 183 C ILE A 12 0.651 15.253 5.076 1.00 0.00 C ATOM 184 O ILE A 12 0.653 16.382 4.599 1.00 0.00 O ATOM 185 CB ILE A 12 1.891 14.737 7.207 1.00 0.00 C ATOM 186 CG1 ILE A 12 1.836 15.052 8.711 1.00 0.00 C ATOM 187 CG2 ILE A 12 2.978 15.578 6.542 1.00 0.00 C ATOM 188 CD1 ILE A 12 3.071 14.484 9.424 1.00 0.00 C ATOM 0 H ILE A 12 0.045 13.139 7.312 1.00 0.00 H new ATOM 0 HA ILE A 12 0.135 15.953 7.007 1.00 0.00 H new ATOM 0 HB ILE A 12 2.129 13.683 7.062 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.786 16.130 8.861 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.931 14.627 9.145 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.941 15.357 7.001 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.020 15.343 5.479 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.749 16.636 6.671 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.016 14.716 10.488 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.104 13.403 9.290 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.972 14.929 9.002 1.00 0.00 H new ATOM 200 N ALA A 13 0.784 14.166 4.347 1.00 0.00 N ATOM 201 CA ALA A 13 0.934 14.235 2.908 1.00 0.00 C ATOM 202 C ALA A 13 -0.324 14.803 2.254 1.00 0.00 C ATOM 203 O ALA A 13 -0.239 15.543 1.283 1.00 0.00 O ATOM 204 CB ALA A 13 1.236 12.843 2.351 1.00 0.00 C ATOM 0 H ALA A 13 0.791 13.220 4.728 1.00 0.00 H new ATOM 0 HA ALA A 13 1.765 14.902 2.679 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.348 12.901 1.268 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.159 12.467 2.792 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.416 12.168 2.596 1.00 0.00 H new ATOM 210 N VAL A 14 -1.491 14.448 2.779 1.00 0.00 N ATOM 211 CA VAL A 14 -2.737 14.925 2.197 1.00 0.00 C ATOM 212 C VAL A 14 -2.893 16.421 2.369 1.00 0.00 C ATOM 213 O VAL A 14 -3.244 17.113 1.426 1.00 0.00 O ATOM 214 CB VAL A 14 -3.915 14.186 2.850 1.00 0.00 C ATOM 215 CG1 VAL A 14 -5.244 14.835 2.442 1.00 0.00 C ATOM 216 CG2 VAL A 14 -3.898 12.707 2.418 1.00 0.00 C ATOM 0 H VAL A 14 -1.599 13.842 3.592 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.721 14.720 1.127 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.816 14.248 3.934 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.069 14.301 2.912 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.255 15.876 2.765 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.353 14.790 1.358 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.734 12.183 2.881 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.986 12.644 1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.962 12.247 2.733 1.00 0.00 H new ATOM 226 N ILE A 15 -2.611 16.918 3.552 1.00 0.00 N ATOM 227 CA ILE A 15 -2.712 18.332 3.806 1.00 0.00 C ATOM 228 C ILE A 15 -1.670 19.060 3.011 1.00 0.00 C ATOM 229 O ILE A 15 -1.932 20.107 2.427 1.00 0.00 O ATOM 230 CB ILE A 15 -2.604 18.641 5.287 1.00 0.00 C ATOM 231 CG1 ILE A 15 -1.289 18.107 5.839 1.00 0.00 C ATOM 232 CG2 ILE A 15 -3.773 17.987 6.024 1.00 0.00 C ATOM 233 CD1 ILE A 15 -1.239 18.318 7.356 1.00 0.00 C ATOM 0 H ILE A 15 -2.310 16.361 4.352 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.696 18.676 3.488 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.634 19.721 5.432 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.190 17.047 5.607 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.451 18.617 5.364 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.700 18.206 7.089 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.713 18.380 5.636 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.741 16.908 5.873 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.296 17.934 7.746 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.317 19.382 7.578 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.068 17.788 7.825 1.00 0.00 H new ATOM 245 N VAL A 16 -0.486 18.504 2.996 1.00 0.00 N ATOM 246 CA VAL A 16 0.593 19.123 2.287 1.00 0.00 C ATOM 247 C VAL A 16 0.285 19.161 0.838 1.00 0.00 C ATOM 248 O VAL A 16 0.571 20.144 0.189 1.00 0.00 O ATOM 249 CB VAL A 16 1.901 18.320 2.538 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.824 18.323 1.314 1.00 0.00 C ATOM 251 CG2 VAL A 16 2.670 18.913 3.708 1.00 0.00 C ATOM 0 H VAL A 16 -0.250 17.629 3.465 1.00 0.00 H new ATOM 0 HA VAL A 16 0.726 20.145 2.643 1.00 0.00 H new ATOM 0 HB VAL A 16 1.600 17.295 2.753 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.724 17.750 1.536 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.307 17.872 0.467 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.098 19.349 1.067 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.583 18.340 3.871 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.926 19.949 3.487 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.053 18.875 4.606 1.00 0.00 H new ATOM 261 N VAL A 17 -0.261 18.123 0.297 1.00 0.00 N ATOM 262 CA VAL A 17 -0.494 18.158 -1.108 1.00 0.00 C ATOM 263 C VAL A 17 -1.526 19.187 -1.519 1.00 0.00 C ATOM 264 O VAL A 17 -1.277 19.998 -2.404 1.00 0.00 O ATOM 265 CB VAL A 17 -0.844 16.753 -1.585 1.00 0.00 C ATOM 266 CG1 VAL A 17 -1.036 16.775 -3.074 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.310 15.782 -1.285 1.00 0.00 C ATOM 0 H VAL A 17 -0.545 17.272 0.782 1.00 0.00 H new ATOM 0 HA VAL A 17 0.422 18.485 -1.600 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.749 16.429 -1.071 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.287 15.773 -3.423 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.845 17.460 -3.326 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.116 17.107 -3.555 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.045 14.783 -1.632 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.211 16.117 -1.799 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.494 15.756 -0.211 1.00 0.00 H new ATOM 277 N LEU A 18 -2.660 19.185 -0.891 1.00 0.00 N ATOM 278 CA LEU A 18 -3.673 20.159 -1.257 1.00 0.00 C ATOM 279 C LEU A 18 -3.247 21.581 -0.907 1.00 0.00 C ATOM 280 O LEU A 18 -3.420 22.500 -1.709 1.00 0.00 O ATOM 281 CB LEU A 18 -5.000 19.800 -0.603 1.00 0.00 C ATOM 282 CG LEU A 18 -4.785 19.476 0.899 1.00 0.00 C ATOM 283 CD1 LEU A 18 -5.115 20.686 1.765 1.00 0.00 C ATOM 284 CD2 LEU A 18 -5.643 18.261 1.288 1.00 0.00 C ATOM 0 H LEU A 18 -2.916 18.544 -0.140 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.798 20.128 -2.339 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.701 20.628 -0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.443 18.942 -1.108 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.736 19.232 1.068 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.957 20.436 2.814 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.468 21.518 1.489 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.156 20.970 1.612 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.493 18.032 2.343 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.695 18.487 1.112 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.351 17.401 0.685 1.00 0.00 H new ATOM 296 N LEU A 19 -2.693 21.758 0.281 1.00 0.00 N ATOM 297 CA LEU A 19 -2.244 23.074 0.719 1.00 0.00 C ATOM 298 C LEU A 19 -1.077 23.570 -0.139 1.00 0.00 C ATOM 299 O LEU A 19 -0.998 24.759 -0.453 1.00 0.00 O ATOM 300 CB LEU A 19 -1.920 23.053 2.223 1.00 0.00 C ATOM 301 CG LEU A 19 -0.429 22.775 2.468 1.00 0.00 C ATOM 302 CD1 LEU A 19 0.422 24.051 2.256 1.00 0.00 C ATOM 303 CD2 LEU A 19 -0.248 22.249 3.901 1.00 0.00 C ATOM 0 H LEU A 19 -2.543 21.011 0.959 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.051 23.793 0.577 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.192 24.009 2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.521 22.289 2.716 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.087 22.028 1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.472 23.822 2.437 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.299 24.405 1.232 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.095 24.826 2.949 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.808 22.049 4.084 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.604 22.996 4.610 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.819 21.329 4.026 1.00 0.00 H new ATOM 315 N PHE A 20 -0.162 22.670 -0.521 1.00 0.00 N ATOM 316 CA PHE A 20 0.970 23.101 -1.338 1.00 0.00 C ATOM 317 C PHE A 20 0.461 23.494 -2.710 1.00 0.00 C ATOM 318 O PHE A 20 0.948 24.445 -3.319 1.00 0.00 O ATOM 319 CB PHE A 20 2.064 22.011 -1.480 1.00 0.00 C ATOM 320 CG PHE A 20 3.182 22.262 -0.478 1.00 0.00 C ATOM 321 CD1 PHE A 20 3.026 21.945 0.877 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.379 22.831 -0.925 1.00 0.00 C ATOM 323 CE1 PHE A 20 4.069 22.199 1.778 1.00 0.00 C ATOM 324 CE2 PHE A 20 5.418 23.084 -0.028 1.00 0.00 C ATOM 325 CZ PHE A 20 5.266 22.768 1.324 1.00 0.00 C ATOM 0 H PHE A 20 -0.182 21.677 -0.287 1.00 0.00 H new ATOM 0 HA PHE A 20 1.435 23.949 -0.835 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.630 21.025 -1.314 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.465 22.016 -2.494 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.104 21.506 1.227 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.500 23.076 -1.970 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.950 21.956 2.823 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.340 23.524 -0.379 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.070 22.962 2.018 1.00 0.00 H new ATOM 335 N GLY A 21 -0.523 22.755 -3.186 1.00 0.00 N ATOM 336 CA GLY A 21 -1.109 23.035 -4.490 1.00 0.00 C ATOM 337 C GLY A 21 -0.499 22.125 -5.521 1.00 0.00 C ATOM 338 O GLY A 21 -0.654 22.316 -6.728 1.00 0.00 O ATOM 0 H GLY A 21 -0.934 21.960 -2.696 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.189 22.889 -4.454 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.937 24.077 -4.762 1.00 0.00 H new ATOM 342 N THR A 22 0.179 21.120 -5.015 1.00 0.00 N ATOM 343 CA THR A 22 0.804 20.131 -5.858 1.00 0.00 C ATOM 344 C THR A 22 1.699 20.755 -6.897 1.00 0.00 C ATOM 345 O THR A 22 1.339 20.851 -8.071 1.00 0.00 O ATOM 346 CB THR A 22 -0.286 19.306 -6.512 1.00 0.00 C ATOM 347 OG1 THR A 22 -1.035 20.119 -7.408 1.00 0.00 O ATOM 348 CG2 THR A 22 -1.207 18.768 -5.407 1.00 0.00 C ATOM 0 H THR A 22 0.311 20.967 -4.015 1.00 0.00 H new ATOM 0 HA THR A 22 1.443 19.496 -5.244 1.00 0.00 H new ATOM 0 HB THR A 22 0.152 18.481 -7.074 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.599 20.992 -7.501 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.001 18.170 -5.854 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.629 18.149 -4.721 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.646 19.603 -4.860 1.00 0.00 H new ATOM 356 N LYS A 23 2.875 21.176 -6.461 1.00 0.00 N ATOM 357 CA LYS A 23 3.829 21.793 -7.362 1.00 0.00 C ATOM 358 C LYS A 23 5.251 21.376 -7.017 1.00 0.00 C ATOM 359 O LYS A 23 6.087 21.189 -7.901 1.00 0.00 O ATOM 360 CB LYS A 23 3.684 23.316 -7.289 1.00 0.00 C ATOM 361 CG LYS A 23 3.657 23.779 -5.827 1.00 0.00 C ATOM 362 CD LYS A 23 3.324 25.275 -5.768 1.00 0.00 C ATOM 363 CE LYS A 23 4.491 26.102 -6.320 1.00 0.00 C ATOM 364 NZ LYS A 23 4.315 27.527 -5.928 1.00 0.00 N ATOM 0 H LYS A 23 3.189 21.102 -5.493 1.00 0.00 H new ATOM 0 HA LYS A 23 3.622 21.458 -8.379 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.512 23.792 -7.813 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.768 23.625 -7.792 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.915 23.209 -5.268 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.623 23.592 -5.358 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.422 25.477 -6.345 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.116 25.568 -4.739 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.436 25.721 -5.933 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.532 26.014 -7.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.106 28.090 -6.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.420 27.886 -6.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.296 27.602 -4.891 1.00 0.00 H new ATOM 378 N LYS A 24 5.519 21.233 -5.732 1.00 0.00 N ATOM 379 CA LYS A 24 6.843 20.837 -5.284 1.00 0.00 C ATOM 380 C LYS A 24 7.071 19.349 -5.478 1.00 0.00 C ATOM 381 O LYS A 24 8.072 18.939 -6.046 1.00 0.00 O ATOM 382 CB LYS A 24 7.006 21.199 -3.806 1.00 0.00 C ATOM 383 CG LYS A 24 7.177 22.728 -3.669 1.00 0.00 C ATOM 384 CD LYS A 24 8.658 23.097 -3.511 1.00 0.00 C ATOM 385 CE LYS A 24 9.059 22.943 -2.046 1.00 0.00 C ATOM 386 NZ LYS A 24 10.490 23.307 -1.876 1.00 0.00 N ATOM 0 H LYS A 24 4.843 21.384 -4.984 1.00 0.00 H new ATOM 0 HA LYS A 24 7.583 21.369 -5.882 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.135 20.867 -3.241 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.872 20.686 -3.388 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.765 23.225 -4.547 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.614 23.086 -2.807 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.275 22.454 -4.139 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.827 24.122 -3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.435 23.580 -1.419 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.894 21.916 -1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.759 23.201 -0.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.079 22.681 -2.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.634 24.294 -2.170 1.00 0.00 H new ATOM 400 N LEU A 25 6.135 18.553 -4.997 1.00 0.00 N ATOM 401 CA LEU A 25 6.249 17.105 -5.095 1.00 0.00 C ATOM 402 C LEU A 25 6.498 16.693 -6.519 1.00 0.00 C ATOM 403 O LEU A 25 7.230 15.759 -6.806 1.00 0.00 O ATOM 404 CB LEU A 25 4.974 16.435 -4.605 1.00 0.00 C ATOM 405 CG LEU A 25 4.317 17.330 -3.523 1.00 0.00 C ATOM 406 CD1 LEU A 25 3.288 18.238 -4.178 1.00 0.00 C ATOM 407 CD2 LEU A 25 3.604 16.495 -2.469 1.00 0.00 C ATOM 0 H LEU A 25 5.287 18.881 -4.535 1.00 0.00 H new ATOM 0 HA LEU A 25 7.087 16.792 -4.472 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.286 16.282 -5.436 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.200 15.451 -4.194 1.00 0.00 H new ATOM 0 HG LEU A 25 5.107 17.909 -3.045 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.824 18.869 -3.420 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.778 18.866 -4.922 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.523 17.631 -4.663 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.155 17.154 -1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.825 15.898 -2.943 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.321 15.834 -1.982 1.00 0.00 H new ATOM 419 N GLY A 26 5.854 17.393 -7.406 1.00 0.00 N ATOM 420 CA GLY A 26 5.974 17.085 -8.802 1.00 0.00 C ATOM 421 C GLY A 26 7.334 17.523 -9.319 1.00 0.00 C ATOM 422 O GLY A 26 7.836 16.992 -10.310 1.00 0.00 O ATOM 0 H GLY A 26 5.242 18.179 -7.189 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.845 16.014 -8.958 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.185 17.587 -9.362 1.00 0.00 H new ATOM 426 N SER A 27 7.922 18.507 -8.641 1.00 0.00 N ATOM 427 CA SER A 27 9.225 19.033 -9.030 1.00 0.00 C ATOM 428 C SER A 27 10.370 18.357 -8.298 1.00 0.00 C ATOM 429 O SER A 27 11.415 18.085 -8.891 1.00 0.00 O ATOM 430 CB SER A 27 9.282 20.537 -8.770 1.00 0.00 C ATOM 431 OG SER A 27 10.367 21.095 -9.498 1.00 0.00 O ATOM 0 H SER A 27 7.515 18.955 -7.820 1.00 0.00 H new ATOM 0 HA SER A 27 9.343 18.826 -10.094 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.346 21.006 -9.072 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.406 20.730 -7.704 1.00 0.00 H new ATOM 0 HG SER A 27 10.407 22.061 -9.336 1.00 0.00 H new ATOM 437 N ILE A 28 10.189 18.096 -7.014 1.00 0.00 N ATOM 438 CA ILE A 28 11.234 17.468 -6.228 1.00 0.00 C ATOM 439 C ILE A 28 11.033 15.961 -6.212 1.00 0.00 C ATOM 440 O ILE A 28 11.986 15.190 -6.229 1.00 0.00 O ATOM 441 CB ILE A 28 11.203 18.040 -4.802 1.00 0.00 C ATOM 442 CG1 ILE A 28 10.040 17.436 -4.005 1.00 0.00 C ATOM 443 CG2 ILE A 28 11.048 19.563 -4.865 1.00 0.00 C ATOM 444 CD1 ILE A 28 9.904 18.149 -2.656 1.00 0.00 C ATOM 0 H ILE A 28 9.335 18.308 -6.498 1.00 0.00 H new ATOM 0 HA ILE A 28 12.208 17.676 -6.671 1.00 0.00 H new ATOM 0 HB ILE A 28 12.137 17.786 -4.302 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.113 17.530 -4.571 1.00 0.00 H new ATOM 0 HG13 ILE A 28 10.211 16.371 -3.847 1.00 0.00 H new ATOM 0 HG21 ILE A 28 11.026 19.969 -3.854 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.889 19.992 -5.410 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.119 19.813 -5.377 1.00 0.00 H new ATOM 0 HD11 ILE A 28 9.076 17.714 -2.096 1.00 0.00 H new ATOM 0 HD12 ILE A 28 10.827 18.032 -2.088 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.712 19.209 -2.822 1.00 0.00 H new ATOM 456 N GLY A 29 9.774 15.557 -6.182 1.00 0.00 N ATOM 457 CA GLY A 29 9.437 14.142 -6.155 1.00 0.00 C ATOM 458 C GLY A 29 9.908 13.452 -7.425 1.00 0.00 C ATOM 459 O GLY A 29 10.137 12.243 -7.439 1.00 0.00 O ATOM 0 H GLY A 29 8.971 16.185 -6.176 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.897 13.670 -5.287 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.359 14.022 -6.049 1.00 0.00 H new ATOM 463 N SER A 30 10.042 14.226 -8.496 1.00 0.00 N ATOM 464 CA SER A 30 10.477 13.676 -9.774 1.00 0.00 C ATOM 465 C SER A 30 11.901 13.143 -9.692 1.00 0.00 C ATOM 466 O SER A 30 12.205 12.079 -10.229 1.00 0.00 O ATOM 467 CB SER A 30 10.396 14.743 -10.868 1.00 0.00 C ATOM 468 OG SER A 30 11.131 14.306 -12.006 1.00 0.00 O ATOM 0 H SER A 30 9.857 15.229 -8.505 1.00 0.00 H new ATOM 0 HA SER A 30 9.811 12.849 -10.020 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.356 14.924 -11.140 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.798 15.687 -10.502 1.00 0.00 H new ATOM 0 HG SER A 30 11.080 14.986 -12.709 1.00 0.00 H new ATOM 474 N ASP A 31 12.766 13.881 -9.020 1.00 0.00 N ATOM 475 CA ASP A 31 14.145 13.461 -8.878 1.00 0.00 C ATOM 476 C ASP A 31 14.222 12.317 -7.885 1.00 0.00 C ATOM 477 O ASP A 31 14.933 11.336 -8.094 1.00 0.00 O ATOM 478 CB ASP A 31 14.996 14.639 -8.401 1.00 0.00 C ATOM 479 CG ASP A 31 15.098 15.676 -9.516 1.00 0.00 C ATOM 480 OD1 ASP A 31 14.773 15.336 -10.641 1.00 0.00 O ATOM 481 OD2 ASP A 31 15.496 16.793 -9.227 1.00 0.00 O ATOM 0 H ASP A 31 12.539 14.767 -8.568 1.00 0.00 H new ATOM 0 HA ASP A 31 14.527 13.122 -9.841 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.551 15.087 -7.513 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.990 14.293 -8.119 1.00 0.00 H new ATOM 486 N LEU A 32 13.474 12.465 -6.801 1.00 0.00 N ATOM 487 CA LEU A 32 13.442 11.453 -5.760 1.00 0.00 C ATOM 488 C LEU A 32 12.801 10.169 -6.253 1.00 0.00 C ATOM 489 O LEU A 32 13.292 9.076 -5.992 1.00 0.00 O ATOM 490 CB LEU A 32 12.660 11.994 -4.558 1.00 0.00 C ATOM 491 CG LEU A 32 13.588 12.773 -3.636 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.397 13.809 -4.428 1.00 0.00 C ATOM 493 CD2 LEU A 32 12.759 13.466 -2.552 1.00 0.00 C ATOM 0 H LEU A 32 12.882 13.276 -6.621 1.00 0.00 H new ATOM 0 HA LEU A 32 14.467 11.224 -5.470 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.851 12.639 -4.901 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.201 11.170 -4.012 1.00 0.00 H new ATOM 0 HG LEU A 32 14.290 12.080 -3.171 1.00 0.00 H new ATOM 0 HD11 LEU A 32 15.053 14.354 -3.750 1.00 0.00 H new ATOM 0 HD12 LEU A 32 14.997 13.302 -5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 32 13.716 14.508 -4.914 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.420 14.025 -1.890 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.050 14.150 -3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.216 12.717 -1.975 1.00 0.00 H new ATOM 505 N GLY A 33 11.701 10.295 -6.951 1.00 0.00 N ATOM 506 CA GLY A 33 11.033 9.114 -7.434 1.00 0.00 C ATOM 507 C GLY A 33 11.930 8.379 -8.409 1.00 0.00 C ATOM 508 O GLY A 33 12.068 7.157 -8.346 1.00 0.00 O ATOM 0 H GLY A 33 11.257 11.181 -7.193 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.778 8.462 -6.598 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.098 9.388 -7.922 1.00 0.00 H new ATOM 512 N ALA A 34 12.549 9.137 -9.295 1.00 0.00 N ATOM 513 CA ALA A 34 13.453 8.563 -10.273 1.00 0.00 C ATOM 514 C ALA A 34 14.752 8.099 -9.623 1.00 0.00 C ATOM 515 O ALA A 34 15.302 7.065 -9.987 1.00 0.00 O ATOM 516 CB ALA A 34 13.759 9.573 -11.372 1.00 0.00 C ATOM 0 H ALA A 34 12.442 10.150 -9.357 1.00 0.00 H new ATOM 0 HA ALA A 34 12.959 7.695 -10.710 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.439 9.126 -12.098 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.833 9.860 -11.871 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.224 10.456 -10.935 1.00 0.00 H new ATOM 522 N SER A 35 15.260 8.884 -8.684 1.00 0.00 N ATOM 523 CA SER A 35 16.518 8.541 -8.028 1.00 0.00 C ATOM 524 C SER A 35 16.394 7.243 -7.243 1.00 0.00 C ATOM 525 O SER A 35 17.301 6.412 -7.248 1.00 0.00 O ATOM 526 CB SER A 35 16.952 9.682 -7.102 1.00 0.00 C ATOM 527 OG SER A 35 17.333 10.803 -7.891 1.00 0.00 O ATOM 0 H SER A 35 14.830 9.751 -8.361 1.00 0.00 H new ATOM 0 HA SER A 35 17.276 8.395 -8.798 1.00 0.00 H new ATOM 0 HB2 SER A 35 16.136 9.954 -6.432 1.00 0.00 H new ATOM 0 HB3 SER A 35 17.785 9.362 -6.476 1.00 0.00 H new ATOM 0 HG SER A 35 16.537 11.198 -8.304 1.00 0.00 H new ATOM 533 N ILE A 36 15.270 7.081 -6.578 1.00 0.00 N ATOM 534 CA ILE A 36 15.017 5.889 -5.788 1.00 0.00 C ATOM 535 C ILE A 36 14.810 4.690 -6.683 1.00 0.00 C ATOM 536 O ILE A 36 15.255 3.591 -6.372 1.00 0.00 O ATOM 537 CB ILE A 36 13.799 6.134 -4.885 1.00 0.00 C ATOM 538 CG1 ILE A 36 14.257 6.759 -3.557 1.00 0.00 C ATOM 539 CG2 ILE A 36 13.057 4.821 -4.581 1.00 0.00 C ATOM 540 CD1 ILE A 36 15.244 7.910 -3.783 1.00 0.00 C ATOM 0 H ILE A 36 14.511 7.763 -6.567 1.00 0.00 H new ATOM 0 HA ILE A 36 15.882 5.676 -5.160 1.00 0.00 H new ATOM 0 HB ILE A 36 13.123 6.808 -5.411 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.389 7.126 -3.009 1.00 0.00 H new ATOM 0 HG13 ILE A 36 14.725 5.994 -2.937 1.00 0.00 H new ATOM 0 HG21 ILE A 36 12.200 5.027 -3.940 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.713 4.373 -5.513 1.00 0.00 H new ATOM 0 HG23 ILE A 36 13.731 4.131 -4.074 1.00 0.00 H new ATOM 0 HD11 ILE A 36 15.544 8.326 -2.821 1.00 0.00 H new ATOM 0 HD12 ILE A 36 16.124 7.537 -4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 36 14.767 8.687 -4.381 1.00 0.00 H new ATOM 552 N LYS A 37 14.118 4.889 -7.781 1.00 0.00 N ATOM 553 CA LYS A 37 13.866 3.775 -8.662 1.00 0.00 C ATOM 554 C LYS A 37 15.215 3.226 -9.119 1.00 0.00 C ATOM 555 O LYS A 37 15.428 2.015 -9.159 1.00 0.00 O ATOM 556 CB LYS A 37 12.973 4.231 -9.850 1.00 0.00 C ATOM 557 CG LYS A 37 13.794 4.404 -11.139 1.00 0.00 C ATOM 558 CD LYS A 37 12.913 4.941 -12.272 1.00 0.00 C ATOM 559 CE LYS A 37 12.016 3.828 -12.826 1.00 0.00 C ATOM 560 NZ LYS A 37 11.459 4.258 -14.134 1.00 0.00 N ATOM 0 H LYS A 37 13.730 5.784 -8.079 1.00 0.00 H new ATOM 0 HA LYS A 37 13.321 2.980 -8.152 1.00 0.00 H new ATOM 0 HB2 LYS A 37 12.184 3.497 -10.016 1.00 0.00 H new ATOM 0 HB3 LYS A 37 12.485 5.173 -9.599 1.00 0.00 H new ATOM 0 HG2 LYS A 37 14.623 5.089 -10.960 1.00 0.00 H new ATOM 0 HG3 LYS A 37 14.228 3.448 -11.431 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.298 5.763 -11.905 1.00 0.00 H new ATOM 0 HD3 LYS A 37 13.539 5.342 -13.069 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.589 2.908 -12.945 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.209 3.612 -12.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.849 3.507 -14.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.900 5.126 -14.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.237 4.443 -14.799 1.00 0.00 H new ATOM 574 N GLY A 38 16.129 4.134 -9.430 1.00 0.00 N ATOM 575 CA GLY A 38 17.463 3.742 -9.849 1.00 0.00 C ATOM 576 C GLY A 38 18.212 3.107 -8.688 1.00 0.00 C ATOM 577 O GLY A 38 18.982 2.166 -8.876 1.00 0.00 O ATOM 0 H GLY A 38 15.971 5.141 -9.400 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.399 3.038 -10.679 1.00 0.00 H new ATOM 0 HA3 GLY A 38 18.009 4.613 -10.211 1.00 0.00 H new ATOM 581 N PHE A 39 17.986 3.637 -7.490 1.00 0.00 N ATOM 582 CA PHE A 39 18.651 3.114 -6.305 1.00 0.00 C ATOM 583 C PHE A 39 18.080 1.752 -5.946 1.00 0.00 C ATOM 584 O PHE A 39 18.820 0.785 -5.771 1.00 0.00 O ATOM 585 CB PHE A 39 18.496 4.094 -5.133 1.00 0.00 C ATOM 586 CG PHE A 39 19.599 3.855 -4.122 1.00 0.00 C ATOM 587 CD1 PHE A 39 20.930 4.107 -4.477 1.00 0.00 C ATOM 588 CD2 PHE A 39 19.293 3.385 -2.840 1.00 0.00 C ATOM 589 CE1 PHE A 39 21.956 3.890 -3.550 1.00 0.00 C ATOM 590 CE2 PHE A 39 20.320 3.168 -1.912 1.00 0.00 C ATOM 591 CZ PHE A 39 21.651 3.421 -2.268 1.00 0.00 C ATOM 0 H PHE A 39 17.355 4.419 -7.316 1.00 0.00 H new ATOM 0 HA PHE A 39 19.714 2.999 -6.516 1.00 0.00 H new ATOM 0 HB2 PHE A 39 18.538 5.121 -5.496 1.00 0.00 H new ATOM 0 HB3 PHE A 39 17.522 3.962 -4.662 1.00 0.00 H new ATOM 0 HD1 PHE A 39 21.165 4.469 -5.467 1.00 0.00 H new ATOM 0 HD2 PHE A 39 18.267 3.190 -2.566 1.00 0.00 H new ATOM 0 HE1 PHE A 39 22.982 4.085 -3.824 1.00 0.00 H new ATOM 0 HE2 PHE A 39 20.085 2.806 -0.922 1.00 0.00 H new ATOM 0 HZ PHE A 39 22.442 3.254 -1.552 1.00 0.00 H new ATOM 601 N LYS A 40 16.763 1.679 -5.861 1.00 0.00 N ATOM 602 CA LYS A 40 16.107 0.421 -5.553 1.00 0.00 C ATOM 603 C LYS A 40 16.372 -0.597 -6.644 1.00 0.00 C ATOM 604 O LYS A 40 16.562 -1.780 -6.368 1.00 0.00 O ATOM 605 CB LYS A 40 14.602 0.626 -5.381 1.00 0.00 C ATOM 606 CG LYS A 40 14.332 1.231 -4.003 1.00 0.00 C ATOM 607 CD LYS A 40 12.854 1.624 -3.884 1.00 0.00 C ATOM 608 CE LYS A 40 11.990 0.375 -3.691 1.00 0.00 C ATOM 609 NZ LYS A 40 10.607 0.786 -3.323 1.00 0.00 N ATOM 0 H LYS A 40 16.132 2.468 -6.000 1.00 0.00 H new ATOM 0 HA LYS A 40 16.516 0.045 -4.615 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.221 1.284 -6.162 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.079 -0.325 -5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.590 0.513 -3.224 1.00 0.00 H new ATOM 0 HG3 LYS A 40 14.963 2.107 -3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.717 2.304 -3.043 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.539 2.159 -4.780 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.975 -0.216 -4.607 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.414 -0.257 -2.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.017 -0.060 -3.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.631 1.333 -2.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.206 1.373 -4.082 1.00 0.00 H new ATOM 623 N LYS A 41 16.377 -0.141 -7.881 1.00 0.00 N ATOM 624 CA LYS A 41 16.617 -1.048 -8.983 1.00 0.00 C ATOM 625 C LYS A 41 17.997 -1.668 -8.850 1.00 0.00 C ATOM 626 O LYS A 41 18.186 -2.853 -9.124 1.00 0.00 O ATOM 627 CB LYS A 41 16.498 -0.315 -10.324 1.00 0.00 C ATOM 628 CG LYS A 41 16.806 -1.276 -11.478 1.00 0.00 C ATOM 629 CD LYS A 41 16.618 -0.551 -12.809 1.00 0.00 C ATOM 630 CE LYS A 41 16.910 -1.519 -13.956 1.00 0.00 C ATOM 631 NZ LYS A 41 18.366 -1.846 -13.967 1.00 0.00 N ATOM 0 H LYS A 41 16.221 0.832 -8.144 1.00 0.00 H new ATOM 0 HA LYS A 41 15.865 -1.836 -8.954 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.493 0.092 -10.437 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.188 0.529 -10.349 1.00 0.00 H new ATOM 0 HG2 LYS A 41 17.828 -1.646 -11.394 1.00 0.00 H new ATOM 0 HG3 LYS A 41 16.148 -2.144 -11.428 1.00 0.00 H new ATOM 0 HD2 LYS A 41 15.600 -0.171 -12.889 1.00 0.00 H new ATOM 0 HD3 LYS A 41 17.285 0.309 -12.865 1.00 0.00 H new ATOM 0 HE2 LYS A 41 16.322 -2.429 -13.838 1.00 0.00 H new ATOM 0 HE3 LYS A 41 16.619 -1.073 -14.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 18.626 -2.241 -14.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 18.917 -0.982 -13.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 18.571 -2.543 -13.223 1.00 0.00 H new ATOM 645 N ALA A 42 18.956 -0.862 -8.425 1.00 0.00 N ATOM 646 CA ALA A 42 20.317 -1.344 -8.256 1.00 0.00 C ATOM 647 C ALA A 42 20.392 -2.362 -7.121 1.00 0.00 C ATOM 648 O ALA A 42 21.142 -3.337 -7.200 1.00 0.00 O ATOM 649 CB ALA A 42 21.255 -0.167 -7.981 1.00 0.00 C ATOM 0 H ALA A 42 18.819 0.122 -8.192 1.00 0.00 H new ATOM 0 HA ALA A 42 20.629 -1.839 -9.176 1.00 0.00 H new ATOM 0 HB1 ALA A 42 22.273 -0.535 -7.855 1.00 0.00 H new ATOM 0 HB2 ALA A 42 21.221 0.529 -8.819 1.00 0.00 H new ATOM 0 HB3 ALA A 42 20.939 0.345 -7.072 1.00 0.00 H new ATOM 655 N MET A 43 19.613 -2.134 -6.064 1.00 0.00 N ATOM 656 CA MET A 43 19.602 -3.044 -4.919 1.00 0.00 C ATOM 657 C MET A 43 18.533 -4.113 -5.097 1.00 0.00 C ATOM 658 O MET A 43 18.840 -5.294 -5.254 1.00 0.00 O ATOM 659 CB MET A 43 19.315 -2.267 -3.635 1.00 0.00 C ATOM 660 CG MET A 43 20.427 -1.249 -3.390 1.00 0.00 C ATOM 661 SD MET A 43 20.205 -0.503 -1.758 1.00 0.00 S ATOM 662 CE MET A 43 18.621 0.308 -2.091 1.00 0.00 C ATOM 0 H MET A 43 18.986 -1.334 -5.977 1.00 0.00 H new ATOM 0 HA MET A 43 20.581 -3.519 -4.853 1.00 0.00 H new ATOM 0 HB2 MET A 43 18.354 -1.759 -3.713 1.00 0.00 H new ATOM 0 HB3 MET A 43 19.245 -2.953 -2.791 1.00 0.00 H new ATOM 0 HG2 MET A 43 21.401 -1.735 -3.451 1.00 0.00 H new ATOM 0 HG3 MET A 43 20.407 -0.478 -4.161 1.00 0.00 H new ATOM 0 HE1 MET A 43 18.469 1.117 -1.376 1.00 0.00 H new ATOM 0 HE2 MET A 43 18.626 0.714 -3.103 1.00 0.00 H new ATOM 0 HE3 MET A 43 17.813 -0.418 -1.995 1.00 0.00 H new ATOM 672 N SER A 44 17.277 -3.681 -5.073 1.00 0.00 N ATOM 673 CA SER A 44 16.158 -4.596 -5.233 1.00 0.00 C ATOM 674 C SER A 44 16.306 -5.792 -4.293 1.00 0.00 C ATOM 675 O SER A 44 17.305 -5.912 -3.584 1.00 0.00 O ATOM 676 CB SER A 44 16.092 -5.074 -6.680 1.00 0.00 C ATOM 677 OG SER A 44 17.207 -5.916 -6.949 1.00 0.00 O ATOM 0 H SER A 44 17.011 -2.705 -4.944 1.00 0.00 H new ATOM 0 HA SER A 44 15.235 -4.073 -4.982 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.162 -5.616 -6.854 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.095 -4.220 -7.358 1.00 0.00 H new ATOM 0 HG SER A 44 17.723 -6.048 -6.127 1.00 0.00 H new ATOM 683 N ASP A 45 15.305 -6.673 -4.286 1.00 0.00 N ATOM 684 CA ASP A 45 15.340 -7.854 -3.422 1.00 0.00 C ATOM 685 C ASP A 45 15.943 -9.041 -4.168 1.00 0.00 C ATOM 686 O ASP A 45 15.363 -9.542 -5.130 1.00 0.00 O ATOM 687 CB ASP A 45 13.925 -8.207 -2.959 1.00 0.00 C ATOM 688 CG ASP A 45 13.989 -9.221 -1.822 1.00 0.00 C ATOM 689 OD1 ASP A 45 15.033 -9.835 -1.661 1.00 0.00 O ATOM 690 OD2 ASP A 45 12.998 -9.371 -1.129 1.00 0.00 O ATOM 0 H ASP A 45 14.468 -6.593 -4.863 1.00 0.00 H new ATOM 0 HA ASP A 45 15.959 -7.629 -2.554 1.00 0.00 H new ATOM 0 HB2 ASP A 45 13.407 -7.307 -2.627 1.00 0.00 H new ATOM 0 HB3 ASP A 45 13.352 -8.616 -3.791 1.00 0.00 H new ATOM 695 N ASP A 46 17.114 -9.483 -3.717 1.00 0.00 N ATOM 696 CA ASP A 46 17.798 -10.610 -4.348 1.00 0.00 C ATOM 697 C ASP A 46 17.244 -11.931 -3.838 1.00 0.00 C ATOM 698 O ASP A 46 17.870 -12.980 -3.985 1.00 0.00 O ATOM 699 CB ASP A 46 19.300 -10.538 -4.072 1.00 0.00 C ATOM 700 CG ASP A 46 19.912 -9.359 -4.820 1.00 0.00 C ATOM 701 OD1 ASP A 46 19.277 -8.873 -5.742 1.00 0.00 O ATOM 702 OD2 ASP A 46 21.008 -8.961 -4.463 1.00 0.00 O ATOM 0 H ASP A 46 17.608 -9.081 -2.920 1.00 0.00 H new ATOM 0 HA ASP A 46 17.628 -10.553 -5.423 1.00 0.00 H new ATOM 0 HB2 ASP A 46 19.477 -10.431 -3.002 1.00 0.00 H new ATOM 0 HB3 ASP A 46 19.780 -11.466 -4.383 1.00 0.00 H new ATOM 707 N GLU A 47 16.063 -11.870 -3.243 1.00 0.00 N ATOM 708 CA GLU A 47 15.415 -13.067 -2.711 1.00 0.00 C ATOM 709 C GLU A 47 13.898 -12.885 -2.665 1.00 0.00 C ATOM 710 O GLU A 47 13.331 -12.612 -1.609 1.00 0.00 O ATOM 711 CB GLU A 47 15.938 -13.361 -1.301 1.00 0.00 C ATOM 712 CG GLU A 47 15.581 -14.797 -0.896 1.00 0.00 C ATOM 713 CD GLU A 47 14.093 -14.896 -0.578 1.00 0.00 C ATOM 714 OE1 GLU A 47 13.728 -14.604 0.549 1.00 0.00 O ATOM 715 OE2 GLU A 47 13.341 -15.263 -1.464 1.00 0.00 O ATOM 0 H GLU A 47 15.532 -11.009 -3.115 1.00 0.00 H new ATOM 0 HA GLU A 47 15.648 -13.904 -3.369 1.00 0.00 H new ATOM 0 HB2 GLU A 47 17.019 -13.224 -1.270 1.00 0.00 H new ATOM 0 HB3 GLU A 47 15.506 -12.656 -0.590 1.00 0.00 H new ATOM 0 HG2 GLU A 47 15.835 -15.485 -1.703 1.00 0.00 H new ATOM 0 HG3 GLU A 47 16.167 -15.095 -0.027 1.00 0.00 H new ATOM 722 N PRO A 48 13.238 -13.031 -3.784 1.00 0.00 N ATOM 723 CA PRO A 48 11.760 -12.879 -3.869 1.00 0.00 C ATOM 724 C PRO A 48 11.030 -14.155 -3.455 1.00 0.00 C ATOM 725 O PRO A 48 11.645 -15.209 -3.505 1.00 0.00 O ATOM 726 CB PRO A 48 11.528 -12.554 -5.350 1.00 0.00 C ATOM 727 CG PRO A 48 12.648 -13.236 -6.082 1.00 0.00 C ATOM 728 CD PRO A 48 13.826 -13.356 -5.094 1.00 0.00 C ATOM 0 HA PRO A 48 11.376 -12.113 -3.196 1.00 0.00 H new ATOM 0 HB2 PRO A 48 10.558 -12.919 -5.686 1.00 0.00 H new ATOM 0 HB3 PRO A 48 11.541 -11.478 -5.524 1.00 0.00 H new ATOM 0 HG2 PRO A 48 12.337 -14.220 -6.432 1.00 0.00 H new ATOM 0 HG3 PRO A 48 12.940 -12.662 -6.962 1.00 0.00 H new ATOM 0 HD2 PRO A 48 14.250 -14.360 -5.101 1.00 0.00 H new ATOM 0 HD3 PRO A 48 14.631 -12.668 -5.350 1.00 0.00 H new TER 736 PRO A 48